Entering Gaussian System, Link 0=g09 Input=Isavuconazole_GALJUC_2113413_wB97XD_opt_acetonitrile.com Output=Isavuconazole_GALJUC_2113413_wB97XD_opt_acetonitrile.log Initial command: /opt/g09_D01/g09/l1.exe "/tmp/Gau-13306.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= 13308. 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 19-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=acetonitrile) ---------------------------------------------------------------------- 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=2,74=-58,75=-5/1,2,3; 4//1; 5/5=2,38=5,53=2/2; 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=2,74=-58,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5,53=2/2; 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 : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals 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 = 0.01038 SCF Done: E(RwB97XD) = -1794.99690729 A.U. after 14 cycles NFock= 14 Conv=0.87D-08 -V/T= 2.0075 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -89.09437 -24.85302 -24.84264 -19.27777 -14.54665 Alpha occ. eigenvalues -- -14.48133 -14.47505 -14.46549 -14.44911 -10.39732 Alpha occ. eigenvalues -- -10.39336 -10.38843 -10.38717 -10.36932 -10.35711 Alpha occ. eigenvalues -- -10.35594 -10.35435 -10.35114 -10.34787 -10.34570 Alpha occ. eigenvalues -- -10.33995 -10.33339 -10.33292 -10.33154 -10.33101 Alpha occ. eigenvalues -- -10.32391 -10.32374 -10.32139 -10.32101 -10.31798 Alpha occ. eigenvalues -- -10.29612 -8.11396 -6.06304 -6.05931 -6.05630 Alpha occ. eigenvalues -- -1.33825 -1.33345 -1.19100 -1.14693 -1.09087 Alpha occ. eigenvalues -- -1.02057 -1.01285 -0.98674 -0.98493 -0.95041 Alpha occ. eigenvalues -- -0.93055 -0.91679 -0.90455 -0.88084 -0.87023 Alpha occ. eigenvalues -- -0.85995 -0.84305 -0.83385 -0.77530 -0.75996 Alpha occ. eigenvalues -- -0.74419 -0.73195 -0.72638 -0.72337 -0.70299 Alpha occ. eigenvalues -- -0.69181 -0.68777 -0.65754 -0.65634 -0.63845 Alpha occ. eigenvalues -- -0.63259 -0.63027 -0.61558 -0.60952 -0.59513 Alpha occ. eigenvalues -- -0.58361 -0.57376 -0.57071 -0.56273 -0.55906 Alpha occ. eigenvalues -- -0.55243 -0.55065 -0.53992 -0.53400 -0.53284 Alpha occ. eigenvalues -- -0.52526 -0.52294 -0.52138 -0.51374 -0.51269 Alpha occ. eigenvalues -- -0.50520 -0.49786 -0.49366 -0.48738 -0.47304 Alpha occ. eigenvalues -- -0.47031 -0.46719 -0.46475 -0.45775 -0.45361 Alpha occ. eigenvalues -- -0.44757 -0.44683 -0.44251 -0.43141 -0.42687 Alpha occ. eigenvalues -- -0.42325 -0.42116 -0.38717 -0.38248 -0.37433 Alpha occ. eigenvalues -- -0.37064 -0.36841 -0.36680 -0.35124 -0.34515 Alpha occ. eigenvalues -- -0.34235 -0.32139 -0.30776 Alpha virt. eigenvalues -- -0.00251 0.03312 0.04442 0.05094 0.06435 Alpha virt. eigenvalues -- 0.07894 0.08323 0.10405 0.10584 0.12673 Alpha virt. eigenvalues -- 0.15385 0.16251 0.17369 0.17647 0.18082 Alpha virt. eigenvalues -- 0.19383 0.20126 0.20858 0.20953 0.21736 Alpha virt. eigenvalues -- 0.22511 0.22722 0.23120 0.23570 0.24524 Alpha virt. eigenvalues -- 0.24670 0.24821 0.25423 0.25626 0.25856 Alpha virt. eigenvalues -- 0.26229 0.27018 0.27366 0.28056 0.28941 Alpha virt. eigenvalues -- 0.29952 0.30307 0.30691 0.31271 0.32135 Alpha virt. eigenvalues -- 0.32462 0.33380 0.34101 0.34442 0.35666 Alpha virt. eigenvalues -- 0.36260 0.37461 0.37862 0.38117 0.39240 Alpha virt. eigenvalues -- 0.40280 0.40560 0.41666 0.42539 0.44045 Alpha virt. eigenvalues -- 0.44625 0.46455 0.46875 0.47411 0.48063 Alpha virt. eigenvalues -- 0.50902 0.51411 0.52423 0.54179 0.55455 Alpha virt. eigenvalues -- 0.56660 0.57108 0.57635 0.58267 0.58999 Alpha virt. eigenvalues -- 0.59531 0.60548 0.60826 0.60952 0.61811 Alpha virt. eigenvalues -- 0.61904 0.62684 0.62756 0.63666 0.64119 Alpha virt. eigenvalues -- 0.64437 0.64975 0.65353 0.65961 0.66117 Alpha virt. eigenvalues -- 0.66338 0.66583 0.66862 0.67450 0.67588 Alpha virt. eigenvalues -- 0.67987 0.68528 0.68926 0.69736 0.70178 Alpha virt. eigenvalues -- 0.71302 0.71495 0.72732 0.72987 0.73255 Alpha virt. eigenvalues -- 0.73605 0.74334 0.74618 0.75498 0.76606 Alpha virt. eigenvalues -- 0.77963 0.78098 0.78462 0.79688 0.80255 Alpha virt. eigenvalues -- 0.80722 0.81599 0.82138 0.83176 0.84674 Alpha virt. eigenvalues -- 0.84870 0.85634 0.86104 0.86428 0.86800 Alpha virt. eigenvalues -- 0.87227 0.87507 0.87978 0.88475 0.89316 Alpha virt. eigenvalues -- 0.89986 0.90215 0.90474 0.90877 0.91715 Alpha virt. eigenvalues -- 0.91889 0.92434 0.92842 0.93420 0.94218 Alpha virt. eigenvalues -- 0.94690 0.94982 0.95987 0.96243 0.96558 Alpha virt. eigenvalues -- 0.97134 0.97556 0.98250 0.98861 0.99763 Alpha virt. eigenvalues -- 1.00319 1.00519 1.01667 1.02245 1.02462 Alpha virt. eigenvalues -- 1.03701 1.04293 1.04487 1.06050 1.07037 Alpha virt. eigenvalues -- 1.07797 1.08803 1.09706 1.09941 1.10454 Alpha virt. eigenvalues -- 1.12063 1.13454 1.14658 1.16184 1.18000 Alpha virt. eigenvalues -- 1.18351 1.18764 1.19177 1.19829 1.21196 Alpha virt. eigenvalues -- 1.21713 1.23279 1.24464 1.25218 1.25997 Alpha virt. eigenvalues -- 1.26831 1.27793 1.28427 1.28859 1.30109 Alpha virt. eigenvalues -- 1.30683 1.31510 1.32764 1.34619 1.35242 Alpha virt. eigenvalues -- 1.36223 1.37142 1.37306 1.38885 1.39100 Alpha virt. eigenvalues -- 1.41050 1.41495 1.42602 1.43307 1.43975 Alpha virt. eigenvalues -- 1.44539 1.44936 1.45301 1.45887 1.46064 Alpha virt. eigenvalues -- 1.46528 1.47336 1.48658 1.49035 1.50399 Alpha virt. eigenvalues -- 1.51143 1.51443 1.52244 1.53746 1.55058 Alpha virt. eigenvalues -- 1.55151 1.56561 1.57679 1.58296 1.58472 Alpha virt. eigenvalues -- 1.59322 1.59885 1.60512 1.61923 1.62507 Alpha virt. eigenvalues -- 1.63655 1.65304 1.67767 1.68709 1.70722 Alpha virt. eigenvalues -- 1.71972 1.74565 1.75447 1.76216 1.77688 Alpha virt. eigenvalues -- 1.78125 1.81880 1.83328 1.83581 1.84342 Alpha virt. eigenvalues -- 1.84935 1.85466 1.86438 1.87327 1.88206 Alpha virt. eigenvalues -- 1.88371 1.88785 1.90043 1.90452 1.91373 Alpha virt. eigenvalues -- 1.91698 1.92558 1.93500 1.94415 1.95235 Alpha virt. eigenvalues -- 1.95576 1.96707 1.97069 1.98169 1.99148 Alpha virt. eigenvalues -- 2.00057 2.00470 2.01033 2.01713 2.01878 Alpha virt. eigenvalues -- 2.02583 2.02750 2.03253 2.03914 2.04619 Alpha virt. eigenvalues -- 2.04817 2.05285 2.05648 2.06648 2.07113 Alpha virt. eigenvalues -- 2.08802 2.09325 2.10208 2.11554 2.13444 Alpha virt. eigenvalues -- 2.13731 2.14672 2.15096 2.15708 2.16358 Alpha virt. eigenvalues -- 2.17773 2.18380 2.18516 2.19564 2.19810 Alpha virt. eigenvalues -- 2.20340 2.22029 2.22905 2.23878 2.24429 Alpha virt. eigenvalues -- 2.25224 2.26416 2.29446 2.30962 2.31014 Alpha virt. eigenvalues -- 2.31524 2.32536 2.33420 2.35097 2.35163 Alpha virt. eigenvalues -- 2.36047 2.36329 2.37107 2.37821 2.38460 Alpha virt. eigenvalues -- 2.39168 2.40552 2.40867 2.41477 2.42033 Alpha virt. eigenvalues -- 2.43537 2.43621 2.44440 2.45062 2.45731 Alpha virt. eigenvalues -- 2.47804 2.48144 2.48786 2.48992 2.49834 Alpha virt. eigenvalues -- 2.50111 2.51937 2.52952 2.53202 2.54328 Alpha virt. eigenvalues -- 2.55937 2.57168 2.57479 2.58025 2.58624 Alpha virt. eigenvalues -- 2.59266 2.59892 2.60633 2.61422 2.62494 Alpha virt. eigenvalues -- 2.64203 2.65478 2.65991 2.66224 2.67301 Alpha virt. eigenvalues -- 2.67485 2.68294 2.69841 2.70830 2.71398 Alpha virt. eigenvalues -- 2.71986 2.73044 2.73708 2.74210 2.74393 Alpha virt. eigenvalues -- 2.75046 2.77427 2.77793 2.78929 2.79088 Alpha virt. eigenvalues -- 2.80550 2.81771 2.83342 2.83969 2.84219 Alpha virt. eigenvalues -- 2.86060 2.86224 2.88430 2.89927 2.90578 Alpha virt. eigenvalues -- 2.91710 2.91897 2.93475 2.94773 2.96846 Alpha virt. eigenvalues -- 2.98142 2.99720 3.00463 3.01756 3.03102 Alpha virt. eigenvalues -- 3.04704 3.05815 3.10853 3.12633 3.14109 Alpha virt. eigenvalues -- 3.14779 3.15505 3.16927 3.17776 3.21810 Alpha virt. eigenvalues -- 3.23198 3.25954 3.26496 3.27871 3.30158 Alpha virt. eigenvalues -- 3.32135 3.33952 3.34779 3.38358 3.42049 Alpha virt. eigenvalues -- 3.44822 3.45487 3.47316 3.48371 3.54809 Alpha virt. eigenvalues -- 3.55897 3.56859 3.57339 3.58044 3.60284 Alpha virt. eigenvalues -- 3.61512 3.65830 3.67279 3.85973 3.88184 Alpha virt. eigenvalues -- 3.92698 4.04135 4.12141 4.14244 4.14838 Alpha virt. eigenvalues -- 4.18601 4.20114 4.21754 4.23945 4.24468 Alpha virt. eigenvalues -- 4.27155 4.31192 4.34294 4.35275 4.39340 Alpha virt. eigenvalues -- 4.42473 4.47071 4.49350 4.51221 4.52727 Alpha virt. eigenvalues -- 4.54502 4.56123 4.61720 4.72356 4.73080 Alpha virt. eigenvalues -- 4.77254 4.84243 4.95300 4.99702 5.40605 Alpha virt. eigenvalues -- 5.84729 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 15.288330 -0.000069 0.000000 -0.000344 -0.000012 -0.000003 2 F -0.000069 9.103718 0.000000 0.000018 -0.000052 -0.000001 3 F 0.000000 0.000000 9.096629 0.000000 0.000000 0.000000 4 O -0.000344 0.000018 0.000000 8.234348 -0.002384 0.002843 5 N -0.000012 -0.000052 0.000000 -0.002384 6.705394 0.295855 6 N -0.000003 -0.000001 0.000000 0.002843 0.295855 6.769880 7 N 0.000000 0.000000 0.000000 -0.000075 -0.077639 -0.069531 8 N -0.082369 0.000000 0.000000 -0.015469 0.000005 -0.000042 9 N 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000354 -0.121637 0.485554 11 C 0.000000 0.000033 -0.000001 0.000913 0.390097 -0.105132 12 C 0.001324 -0.006246 0.000000 -0.057745 0.241577 -0.050481 13 C 0.001273 0.002469 -0.000031 0.231805 -0.052934 -0.002303 14 C -0.053864 -0.007716 0.000000 -0.048149 0.003838 -0.000003 15 C 0.000400 -0.000111 0.000000 -0.005210 -0.000090 0.000000 16 C 0.323169 0.000280 0.000000 -0.009107 0.000048 -0.000040 17 C 0.312755 0.000000 0.000000 -0.000037 0.000000 0.000001 18 C -0.078320 0.000000 0.000000 0.000447 0.000000 -0.000004 19 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 C 0.003353 0.000000 0.000000 0.000080 0.000000 -0.000003 21 C 0.000195 0.000000 0.000000 0.000000 0.000000 0.000000 22 C 0.000001 0.000000 0.000000 0.000000 0.000000 0.000000 23 C -0.000001 0.000000 0.000000 0.000000 0.000000 0.000000 24 C 0.000015 0.000000 0.000000 -0.000001 0.000000 0.000000 25 C 0.000059 0.000000 0.000000 -0.000101 0.000000 0.000003 26 C -0.000188 -0.061171 0.003471 -0.052306 -0.004188 0.000061 27 C 0.000003 0.002725 -0.037161 -0.007176 0.000617 0.000027 28 C 0.000000 -0.000072 0.284725 0.000828 -0.000016 0.000001 29 C 0.000000 0.002875 -0.042350 -0.000005 0.000017 0.000000 30 C -0.000001 -0.042464 0.003212 -0.000059 0.000004 0.000001 31 C -0.000024 0.281143 0.000107 0.002824 -0.001060 -0.000014 32 H 0.000000 0.000000 0.000000 0.000003 0.004943 -0.045408 33 H 0.000000 -0.000117 -0.000001 0.000033 -0.041397 0.002847 34 H 0.000827 0.000001 0.000000 0.290100 -0.000711 0.002772 35 H -0.002094 0.016106 0.000000 0.003266 0.000002 -0.000002 36 H -0.026352 0.000000 0.000000 0.000000 0.000000 0.000000 37 H -0.000034 0.000000 0.000000 0.000000 0.000000 0.000000 38 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 39 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 40 H 0.000038 0.000000 0.000000 0.000091 0.000000 -0.000004 41 H 0.000000 -0.000013 -0.000818 0.015475 -0.000047 0.000010 42 H 0.000000 -0.000016 -0.001006 0.000000 0.000000 0.000000 43 H 0.000000 -0.000087 -0.000015 0.000000 0.000000 0.000000 44 H 0.000119 0.013745 0.000000 0.003113 -0.032268 0.002647 45 H -0.000970 0.000121 0.000000 -0.002159 -0.033861 0.005088 46 H 0.000127 -0.000005 0.000000 0.011498 -0.000002 0.000000 47 H 0.002350 -0.000002 0.000000 0.000170 0.000001 0.000000 48 H -0.000211 0.000061 0.000000 0.000029 0.000000 0.000000 7 8 9 10 11 12 1 S 0.000000 -0.082369 0.000000 0.000000 0.000000 0.001324 2 F 0.000000 0.000000 0.000000 0.000000 0.000033 -0.006246 3 F 0.000000 0.000000 0.000000 0.000000 -0.000001 0.000000 4 O -0.000075 -0.015469 0.000000 0.000354 0.000913 -0.057745 5 N -0.077639 0.000005 0.000000 -0.121637 0.390097 0.241577 6 N -0.069531 -0.000042 0.000000 0.485554 -0.105132 -0.050481 7 N 6.748543 0.000000 0.000000 0.461465 0.517094 0.005612 8 N 0.000000 6.926444 0.000000 0.000000 -0.000003 -0.005881 9 N 0.000000 0.000000 6.693827 0.000000 0.000000 0.000000 10 C 0.461465 0.000000 0.000000 4.701364 -0.124375 0.007952 11 C 0.517094 -0.000003 0.000000 -0.124375 4.689270 -0.035977 12 C 0.005612 -0.005881 0.000000 0.007952 -0.035977 5.046149 13 C 0.000073 -0.002377 0.000000 0.000256 -0.004576 0.341364 14 C 0.000000 -0.060434 0.000000 0.000005 0.000140 -0.068147 15 C 0.000000 -0.004143 0.000000 0.000000 -0.000001 0.004820 16 C 0.000000 0.424748 0.000000 0.000001 -0.000009 -0.007249 17 C 0.000000 -0.103162 0.000000 0.000000 0.000000 -0.000081 18 C 0.000000 0.432766 0.000000 0.000000 0.000000 -0.000012 19 C 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0.000000 0.000000 0.000000 -0.000001 44 H 0.000003 0.518964 -0.018856 -0.000012 -0.000001 -0.000005 45 H 0.000000 -0.018856 0.515982 -0.000007 -0.000002 -0.000002 46 H 0.000000 -0.000012 -0.000007 0.546377 -0.025724 -0.024987 47 H 0.000000 -0.000001 -0.000002 -0.025724 0.548904 -0.025117 48 H -0.000001 -0.000005 -0.000002 -0.024987 -0.025117 0.548142 Mulliken charges: 1 1 S 0.310517 2 F -0.305153 3 F -0.306761 4 O -0.597914 5 N -0.274099 6 N -0.294620 7 N -0.518678 8 N -0.516459 9 N -0.516467 10 C 0.178528 11 C 0.267206 12 C -0.105853 13 C 0.265298 14 C -0.153540 15 C -0.356674 16 C 0.071185 17 C -0.385762 18 C 0.258336 19 C 0.269223 20 C 0.073110 21 C -0.158079 22 C -0.120237 23 C 0.045172 24 C -0.117612 25 C -0.148138 26 C -0.037706 27 C -0.191606 28 C 0.361685 29 C -0.189658 30 C -0.180857 31 C 0.325547 32 H 0.164088 33 H 0.186092 34 H 0.349016 35 H 0.158893 36 H 0.207205 37 H 0.160544 38 H 0.176205 39 H 0.175266 40 H 0.164890 41 H 0.175917 42 H 0.173609 43 H 0.176775 44 H 0.176572 45 H 0.173824 46 H 0.145176 47 H 0.143354 48 H 0.142640 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 0.310517 2 F -0.305153 3 F -0.306761 4 O -0.248898 5 N -0.274099 6 N -0.294620 7 N -0.518678 8 N -0.516459 9 N -0.516467 10 C 0.342616 11 C 0.453298 12 C 0.244543 13 C 0.265298 14 C 0.005353 15 C 0.074496 16 C 0.071185 17 C -0.178557 18 C 0.258336 19 C 0.269223 20 C 0.073110 21 C 0.002465 22 C 0.055968 23 C 0.045172 24 C 0.057654 25 C 0.016752 26 C -0.037706 27 C -0.015689 28 C 0.361685 29 C -0.016049 30 C -0.004082 31 C 0.325547 Electronic spatial extent (au): = 99839.6056 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -11.0162 Y= 0.8535 Z= -3.0661 Tot= 11.4667 Quadrupole moment (field-independent basis, Debye-Ang): XX= -199.1125 YY= -188.4285 ZZ= -228.8991 XY= -90.3814 XZ= -83.5577 YZ= -6.4424 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 6.3675 YY= 17.0515 ZZ= -23.4190 XY= -90.3814 XZ= -83.5577 YZ= -6.4424 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -290.9351 YYY= -4946.5767 ZZZ= -3838.8814 XYY= -937.7027 XXY= -1663.1794 XXZ= -1198.7130 XZZ= -940.1425 YZZ= -1534.5752 YYZ= -1176.8892 XYZ= -521.8549 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -4093.7520 YYYY= -90797.2928 ZZZZ= -57932.6357 XXXY= -2155.8794 XXXZ= -2755.9967 YYYX= -10973.4214 YYYZ= -26588.6451 ZZZX= -11832.1105 ZZZY= -23556.5699 XXYY= -15966.2532 XXZZ= -10751.2498 YYZZ= -21289.5421 XXYZ= -8369.2468 YYXZ= -4621.0003 ZZXY= -5091.7130 N-N= 3.126861150996D+03 E-N=-1.045432731375D+04 KE= 1.781681763339D+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 0.001039442 -0.000587099 0.000552771 2 9 0.001520923 -0.000464657 -0.000711433 3 9 0.003223163 -0.000884305 -0.001688042 4 8 0.003566029 0.000127156 0.000801950 5 7 0.001410846 0.002040441 -0.002274363 6 7 0.000765969 0.001440907 -0.001387528 7 7 0.002934203 0.000090820 0.001255746 8 7 0.002245771 0.000139825 -0.000642737 9 7 0.001202565 -0.000609470 0.000998192 10 6 0.002882233 0.000140443 0.001773860 11 6 -0.005649990 -0.002800457 -0.000078227 12 6 -0.002994692 -0.001007522 -0.000132248 13 6 -0.002371036 0.000698799 -0.000942002 14 6 -0.000053205 0.000473383 0.000112967 15 6 0.000194960 0.000222801 -0.000169249 16 6 -0.001911826 0.000498627 0.000309464 17 6 -0.000159925 -0.000059604 -0.000096091 18 6 -0.000556428 0.000330142 -0.000131988 19 6 -0.001748477 0.000952777 -0.001625348 20 6 -0.000369031 0.000013219 -0.000266031 21 6 -0.000852241 0.000633204 0.000948523 22 6 -0.000149755 -0.000045077 0.001633560 23 6 -0.000343442 0.000184033 -0.000242460 24 6 0.001744323 -0.000674897 -0.000808151 25 6 0.000544585 -0.000101188 -0.000360313 26 6 -0.000196235 0.000228695 0.000554586 27 6 0.000666156 0.000224041 -0.000431682 28 6 -0.003856522 0.000969440 0.002234049 29 6 0.000494820 -0.000090065 -0.000385187 30 6 -0.000182224 0.000048098 -0.000043023 31 6 -0.001140366 0.000358628 0.000478594 32 1 0.000402628 0.000031290 0.000256109 33 1 -0.000282621 -0.000001712 0.000420528 34 1 -0.001729596 -0.001581133 0.000674831 35 1 0.000383254 -0.000395137 0.000169054 36 1 -0.000393554 0.000223729 0.000037043 37 1 0.000253386 -0.000404996 0.000192095 38 1 -0.000578934 0.000241219 -0.000163299 39 1 -0.000163402 0.000029870 -0.000491756 40 1 0.000371241 -0.000319612 0.000103027 41 1 -0.000032918 -0.000244413 -0.000467735 42 1 -0.000405530 0.000161774 -0.000048049 43 1 0.000265904 -0.000015614 -0.000210760 44 1 0.000583333 -0.000301921 0.000602272 45 1 -0.000531665 0.000192301 -0.000350303 46 1 -0.000025617 -0.000444421 0.000080000 47 1 0.000231812 0.000379422 0.000034613 48 1 -0.000248315 -0.000041780 -0.000075830 ------------------------------------------------------------------- Cartesian Forces: Max 0.005649990 RMS 0.001149934 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 0.004849485 RMS 0.000731696 Search for a local minimum. Step number 1 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00230 0.00230 0.00299 0.00420 0.00687 Eigenvalues --- 0.01101 0.01121 0.01243 0.01447 0.01607 Eigenvalues --- 0.01607 0.01690 0.01701 0.01711 0.01796 Eigenvalues --- 0.02024 0.02105 0.02108 0.02157 0.02163 Eigenvalues --- 0.02181 0.02192 0.02192 0.02206 0.02217 Eigenvalues --- 0.02220 0.02221 0.02231 0.02244 0.02251 Eigenvalues --- 0.02261 0.02262 0.02273 0.02278 0.02375 Eigenvalues --- 0.02459 0.02521 0.02554 0.04005 0.04290 Eigenvalues --- 0.04668 0.04993 0.05389 0.05576 0.05637 Eigenvalues --- 0.05799 0.05925 0.07321 0.09478 0.12797 Eigenvalues --- 0.15994 0.15996 0.15999 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16294 Eigenvalues --- 0.16635 0.17302 0.17830 0.22000 0.22012 Eigenvalues --- 0.22381 0.22970 0.23132 0.23499 0.23683 Eigenvalues --- 0.23963 0.24000 0.24599 0.24917 0.24979 Eigenvalues --- 0.24998 0.24999 0.24999 0.24999 0.25000 Eigenvalues --- 0.25000 0.25000 0.26448 0.27321 0.28940 Eigenvalues --- 0.29783 0.31122 0.31755 0.32951 0.34476 Eigenvalues --- 0.34490 0.34542 0.34626 0.34652 0.34715 Eigenvalues --- 0.35191 0.35407 0.35503 0.35505 0.35556 Eigenvalues --- 0.35568 0.35611 0.35795 0.35897 0.35958 Eigenvalues --- 0.36045 0.39159 0.40084 0.41988 0.42571 Eigenvalues --- 0.42993 0.43294 0.45602 0.45830 0.45838 Eigenvalues --- 0.46809 0.46874 0.46939 0.47120 0.47504 Eigenvalues --- 0.47919 0.48061 0.48246 0.49598 0.51788 Eigenvalues --- 0.53203 0.53599 0.54052 0.57261 0.58630 Eigenvalues --- 0.62002 0.64055 1.28359 RFO step: Lambda=-8.39989358D-04 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.05676192 RMS(Int)= 0.00068978 Iteration 2 RMS(Cart)= 0.00118325 RMS(Int)= 0.00000910 Iteration 3 RMS(Cart)= 0.00000048 RMS(Int)= 0.00000910 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28198 -0.00058 0.00000 -0.00184 -0.00183 3.28015 R2 3.24919 -0.00081 0.00000 -0.00256 -0.00256 3.24663 R3 2.56398 -0.00173 0.00000 -0.00322 -0.00322 2.56076 R4 2.53176 0.00373 0.00000 0.00650 0.00650 2.53826 R5 2.64582 0.00256 0.00000 0.00561 0.00561 2.65143 R6 1.83465 0.00142 0.00000 0.00267 0.00267 1.83731 R7 2.55406 0.00180 0.00000 0.00296 0.00296 2.55702 R8 2.54686 -0.00302 0.00000 -0.00565 -0.00566 2.54120 R9 2.72712 0.00260 0.00000 0.00662 0.00662 2.73374 R10 2.49337 0.00033 0.00000 0.00057 0.00057 2.49395 R11 2.56884 0.00018 0.00000 0.00068 0.00068 2.56953 R12 2.48905 0.00485 0.00000 0.00788 0.00788 2.49693 R13 2.45895 0.00088 0.00000 0.00138 0.00138 2.46033 R14 2.60627 0.00052 0.00000 0.00115 0.00115 2.60742 R15 2.19046 0.00167 0.00000 0.00130 0.00130 2.19176 R16 2.04147 0.00048 0.00000 0.00132 0.00132 2.04279 R17 2.04243 -0.00015 0.00000 -0.00042 -0.00042 2.04201 R18 2.93646 -0.00009 0.00000 -0.00032 -0.00032 2.93614 R19 2.06243 -0.00077 0.00000 -0.00222 -0.00222 2.06022 R20 2.06140 -0.00033 0.00000 -0.00095 -0.00095 2.06045 R21 2.95663 -0.00090 0.00000 -0.00338 -0.00338 2.95325 R22 2.88398 0.00080 0.00000 0.00267 0.00267 2.88664 R23 2.90128 -0.00001 0.00000 -0.00005 -0.00005 2.90123 R24 2.84594 -0.00019 0.00000 -0.00060 -0.00060 2.84534 R25 2.06534 -0.00057 0.00000 -0.00164 -0.00164 2.06370 R26 2.06286 0.00024 0.00000 0.00068 0.00068 2.06354 R27 2.06510 -0.00040 0.00000 -0.00115 -0.00115 2.06396 R28 2.06424 0.00006 0.00000 0.00017 0.00017 2.06441 R29 2.58114 0.00021 0.00000 0.00039 0.00039 2.58153 R30 2.04012 0.00019 0.00000 0.00052 0.00052 2.04064 R31 2.78666 -0.00007 0.00000 -0.00020 -0.00020 2.78646 R32 2.71440 -0.00089 0.00000 -0.00222 -0.00222 2.71217 R33 2.64389 0.00116 0.00000 0.00253 0.00253 2.64642 R34 2.64309 0.00134 0.00000 0.00290 0.00290 2.64599 R35 2.61818 -0.00017 0.00000 -0.00034 -0.00034 2.61784 R36 2.05020 -0.00030 0.00000 -0.00085 -0.00085 2.04935 R37 2.64339 0.00112 0.00000 0.00246 0.00246 2.64584 R38 2.04863 -0.00007 0.00000 -0.00020 -0.00020 2.04843 R39 2.64239 0.00091 0.00000 0.00197 0.00197 2.64436 R40 2.61935 -0.00031 0.00000 -0.00066 -0.00066 2.61868 R41 2.04866 0.00003 0.00000 0.00009 0.00009 2.04875 R42 2.04781 -0.00005 0.00000 -0.00013 -0.00013 2.04768 R43 2.63299 0.00070 0.00000 0.00151 0.00152 2.63451 R44 2.63539 0.00013 0.00000 0.00031 0.00031 2.63571 R45 2.61883 -0.00016 0.00000 -0.00035 -0.00035 2.61848 R46 2.04404 -0.00007 0.00000 -0.00020 -0.00020 2.04384 R47 2.61830 -0.00013 0.00000 -0.00031 -0.00031 2.61799 R48 2.62728 -0.00023 0.00000 -0.00050 -0.00051 2.62677 R49 2.04695 0.00005 0.00000 0.00015 0.00015 2.04710 R50 2.61533 0.00032 0.00000 0.00068 0.00068 2.61601 R51 2.04763 -0.00013 0.00000 -0.00035 -0.00035 2.04727 A1 1.56145 0.00033 0.00000 0.00082 0.00082 1.56227 A2 1.87134 -0.00163 0.00000 -0.01014 -0.01014 1.86121 A3 1.91273 -0.00053 0.00000 -0.00294 -0.00294 1.90979 A4 2.10222 0.00177 0.00000 0.00755 0.00755 2.10977 A5 2.26537 -0.00124 0.00000 -0.00447 -0.00447 2.26090 A6 1.78472 0.00238 0.00000 0.00888 0.00889 1.79361 A7 1.78436 0.00097 0.00000 0.00576 0.00576 1.79012 A8 1.95936 -0.00101 0.00000 -0.00351 -0.00351 1.95585 A9 2.01332 -0.00245 0.00000 -0.01013 -0.01013 2.00319 A10 2.12115 0.00121 0.00000 0.00498 0.00498 2.12613 A11 2.14869 0.00124 0.00000 0.00516 0.00516 2.15385 A12 1.92959 -0.00037 0.00000 -0.00154 -0.00155 1.92805 A13 2.14378 -0.00015 0.00000 -0.00133 -0.00133 2.14245 A14 2.20981 0.00052 0.00000 0.00286 0.00286 2.21268 A15 1.95475 -0.00098 0.00000 -0.00396 -0.00396 1.95079 A16 1.91005 -0.00015 0.00000 -0.00364 -0.00364 1.90641 A17 1.85274 0.00082 0.00000 0.00734 0.00735 1.86008 A18 1.92627 0.00073 0.00000 0.00336 0.00335 1.92962 A19 1.91850 -0.00001 0.00000 0.00055 0.00056 1.91905 A20 1.89951 -0.00041 0.00000 -0.00362 -0.00361 1.89589 A21 1.91925 -0.00002 0.00000 -0.00413 -0.00419 1.91506 A22 1.92851 -0.00068 0.00000 -0.00798 -0.00803 1.92048 A23 1.86480 0.00051 0.00000 0.00768 0.00770 1.87250 A24 1.91815 -0.00022 0.00000 -0.00431 -0.00436 1.91379 A25 1.90535 -0.00017 0.00000 0.00213 0.00215 1.90750 A26 1.92703 0.00061 0.00000 0.00702 0.00703 1.93407 A27 1.94076 0.00053 0.00000 0.00122 0.00120 1.94196 A28 1.92785 -0.00146 0.00000 -0.01126 -0.01125 1.91660 A29 1.88491 0.00045 0.00000 0.00536 0.00536 1.89027 A30 1.91599 0.00061 0.00000 0.00123 0.00122 1.91721 A31 1.90447 -0.00046 0.00000 0.00040 0.00039 1.90486 A32 1.88872 0.00033 0.00000 0.00330 0.00331 1.89203 A33 1.91817 0.00044 0.00000 0.00356 0.00356 1.92173 A34 1.92969 -0.00045 0.00000 -0.00407 -0.00407 1.92562 A35 1.92758 0.00012 0.00000 0.00114 0.00114 1.92871 A36 1.90096 -0.00009 0.00000 -0.00138 -0.00138 1.89958 A37 1.89416 -0.00001 0.00000 0.00239 0.00238 1.89654 A38 1.89258 -0.00001 0.00000 -0.00163 -0.00164 1.89094 A39 1.98432 0.00035 0.00000 0.00159 0.00158 1.98590 A40 2.13796 0.00111 0.00000 0.00438 0.00435 2.14231 A41 2.16085 -0.00146 0.00000 -0.00585 -0.00588 2.15497 A42 1.92640 -0.00018 0.00000 -0.00106 -0.00107 1.92534 A43 2.11384 -0.00031 0.00000 -0.00190 -0.00190 2.11193 A44 2.24262 0.00049 0.00000 0.00309 0.00308 2.24570 A45 1.99315 0.00051 0.00000 0.00217 0.00217 1.99531 A46 2.08162 -0.00024 0.00000 -0.00103 -0.00103 2.08059 A47 2.20833 -0.00026 0.00000 -0.00110 -0.00110 2.20724 A48 2.11509 -0.00033 0.00000 -0.00137 -0.00137 2.11372 A49 2.09031 -0.00018 0.00000 -0.00079 -0.00079 2.08952 A50 2.07778 0.00051 0.00000 0.00216 0.00216 2.07994 A51 2.10724 -0.00033 0.00000 -0.00131 -0.00131 2.10593 A52 2.09721 0.00053 0.00000 0.00295 0.00294 2.10015 A53 2.07852 -0.00019 0.00000 -0.00156 -0.00156 2.07696 A54 2.09037 -0.00059 0.00000 -0.00245 -0.00245 2.08792 A55 2.10238 -0.00036 0.00000 -0.00285 -0.00286 2.09953 A56 2.09038 0.00095 0.00000 0.00532 0.00532 2.09570 A57 2.09327 -0.00044 0.00000 -0.00184 -0.00184 2.09144 A58 2.09652 -0.00083 0.00000 -0.00338 -0.00338 2.09314 A59 2.09339 0.00127 0.00000 0.00521 0.00522 2.09860 A60 2.09188 -0.00091 0.00000 -0.00396 -0.00396 2.08791 A61 2.09026 0.00098 0.00000 0.00523 0.00523 2.09549 A62 2.10104 -0.00007 0.00000 -0.00127 -0.00127 2.09977 A63 2.10563 0.00005 0.00000 0.00037 0.00037 2.10600 A64 2.08163 0.00047 0.00000 0.00290 0.00290 2.08453 A65 2.09592 -0.00052 0.00000 -0.00328 -0.00328 2.09264 A66 2.09692 0.00077 0.00000 0.00305 0.00304 2.09997 A67 2.14021 -0.00009 0.00000 -0.00041 -0.00041 2.13980 A68 2.04539 -0.00068 0.00000 -0.00250 -0.00249 2.04290 A69 2.09382 0.00005 0.00000 0.00029 0.00028 2.09411 A70 2.08578 0.00035 0.00000 0.00220 0.00219 2.08798 A71 2.10350 -0.00039 0.00000 -0.00240 -0.00241 2.10109 A72 2.07273 -0.00064 0.00000 -0.00251 -0.00251 2.07022 A73 2.07572 0.00014 0.00000 0.00058 0.00058 2.07630 A74 2.13474 0.00050 0.00000 0.00192 0.00193 2.13666 A75 2.06482 -0.00036 0.00000 -0.00178 -0.00178 2.06304 A76 2.09709 0.00062 0.00000 0.00363 0.00363 2.10072 A77 2.12127 -0.00026 0.00000 -0.00185 -0.00185 2.11942 A78 2.08097 0.00008 0.00000 0.00033 0.00033 2.08129 A79 2.12118 -0.00036 0.00000 -0.00216 -0.00216 2.11902 A80 2.08104 0.00028 0.00000 0.00183 0.00183 2.08287 A81 2.08582 -0.00046 0.00000 -0.00190 -0.00191 2.08392 A82 2.05068 0.00006 0.00000 0.00016 0.00016 2.05084 A83 2.14663 0.00041 0.00000 0.00173 0.00173 2.14836 A84 3.13964 0.00012 0.00000 0.00718 0.00718 3.14682 A85 3.14479 -0.00015 0.00000 -0.00901 -0.00901 3.13579 D1 -0.00131 -0.00003 0.00000 -0.00277 -0.00278 -0.00409 D2 3.12954 0.00013 0.00000 0.00920 0.00924 3.13878 D3 0.00867 0.00002 0.00000 0.00175 0.00176 0.01042 D4 -3.10762 -0.00009 0.00000 -0.00329 -0.00328 -3.11089 D5 1.16519 0.00076 0.00000 0.05231 0.05233 1.21751 D6 -0.95532 0.00150 0.00000 0.06567 0.06565 -0.88967 D7 -3.05225 0.00084 0.00000 0.05705 0.05706 -2.99519 D8 0.00816 -0.00002 0.00000 -0.00166 -0.00166 0.00650 D9 3.07611 -0.00007 0.00000 -0.00013 -0.00013 3.07597 D10 -0.01039 0.00010 0.00000 0.00364 0.00363 -0.00676 D11 3.13273 0.00023 0.00000 0.00820 0.00818 3.14092 D12 -3.06933 -0.00002 0.00000 0.00125 0.00125 -3.06807 D13 0.07380 0.00012 0.00000 0.00581 0.00581 0.07960 D14 -1.61833 0.00024 0.00000 0.01272 0.01272 -1.60560 D15 2.52288 0.00009 0.00000 0.01370 0.01369 2.53657 D16 0.47564 0.00019 0.00000 0.01579 0.01579 0.49143 D17 1.43292 0.00026 0.00000 0.01483 0.01484 1.44775 D18 -0.70906 0.00011 0.00000 0.01582 0.01581 -0.69325 D19 -2.75630 0.00021 0.00000 0.01791 0.01791 -2.73840 D20 -0.00365 -0.00003 0.00000 -0.00072 -0.00071 -0.00436 D21 3.13099 0.00000 0.00000 -0.00010 -0.00011 3.13089 D22 -0.00229 0.00009 0.00000 0.00279 0.00278 0.00050 D23 -3.13681 0.00006 0.00000 0.00217 0.00217 -3.13464 D24 0.00748 -0.00010 0.00000 -0.00369 -0.00371 0.00377 D25 -3.13572 -0.00024 0.00000 -0.00847 -0.00849 3.13898 D26 -0.00646 0.00002 0.00000 0.00299 0.00299 -0.00347 D27 -3.13714 -0.00015 0.00000 -0.00923 -0.00920 3.13684 D28 0.01355 0.00000 0.00000 -0.00159 -0.00159 0.01197 D29 -3.14096 0.00004 0.00000 0.00142 0.00143 -3.13953 D30 0.90420 0.00094 0.00000 0.06924 0.06924 0.97344 D31 3.03089 -0.00007 0.00000 0.05377 0.05378 3.08466 D32 -1.13638 0.00043 0.00000 0.06108 0.06109 -1.07530 D33 3.03694 0.00058 0.00000 0.06421 0.06421 3.10115 D34 -1.11955 -0.00043 0.00000 0.04874 0.04875 -1.07081 D35 0.99636 0.00008 0.00000 0.05606 0.05605 1.05241 D36 -1.15090 0.00053 0.00000 0.06221 0.06221 -1.08870 D37 0.97579 -0.00048 0.00000 0.04674 0.04674 1.02253 D38 3.09170 0.00003 0.00000 0.05405 0.05405 -3.13743 D39 -1.02002 -0.00049 0.00000 -0.02030 -0.02029 -1.04031 D40 1.11179 -0.00036 0.00000 -0.02570 -0.02567 1.08612 D41 -3.10905 -0.00052 0.00000 -0.02490 -0.02489 -3.13395 D42 -3.14118 0.00014 0.00000 -0.00706 -0.00707 3.13493 D43 -1.00937 0.00026 0.00000 -0.01245 -0.01246 -1.02183 D44 1.05297 0.00010 0.00000 -0.01166 -0.01168 1.04129 D45 1.03914 0.00010 0.00000 -0.01141 -0.01142 1.02772 D46 -3.11223 0.00023 0.00000 -0.01680 -0.01680 -3.12903 D47 -1.04989 0.00007 0.00000 -0.01601 -0.01603 -1.06591 D48 -0.04286 0.00003 0.00000 0.02466 0.02468 -0.01818 D49 3.13875 -0.00002 0.00000 0.02039 0.02040 -3.12404 D50 2.03195 0.00020 0.00000 0.02523 0.02523 2.05718 D51 -1.06963 0.00015 0.00000 0.02096 0.02095 -1.04868 D52 -2.14073 0.00020 0.00000 0.02566 0.02566 -2.11507 D53 1.04087 0.00014 0.00000 0.02139 0.02138 1.06225 D54 0.99882 -0.00037 0.00000 0.00231 0.00231 1.00113 D55 3.09793 -0.00049 0.00000 0.00030 0.00030 3.09823 D56 -1.09051 -0.00071 0.00000 -0.00363 -0.00364 -1.09415 D57 -1.13986 0.00069 0.00000 0.01490 0.01491 -1.12495 D58 0.95925 0.00058 0.00000 0.01289 0.01289 0.97214 D59 3.05400 0.00035 0.00000 0.00896 0.00896 3.06296 D60 3.07618 0.00021 0.00000 0.00993 0.00993 3.08611 D61 -1.10790 0.00009 0.00000 0.00791 0.00791 -1.09999 D62 0.98685 -0.00013 0.00000 0.00398 0.00398 0.99083 D63 2.36171 0.00008 0.00000 0.02588 0.02588 2.38759 D64 -0.79173 0.00026 0.00000 0.03912 0.03912 -0.75261 D65 -1.77517 0.00018 0.00000 0.02070 0.02071 -1.75446 D66 1.35458 0.00036 0.00000 0.03395 0.03395 1.38853 D67 0.30169 0.00017 0.00000 0.02386 0.02386 0.32556 D68 -2.85174 0.00035 0.00000 0.03710 0.03710 -2.81464 D69 -0.01425 -0.00002 0.00000 -0.00053 -0.00053 -0.01479 D70 3.14137 -0.00007 0.00000 -0.00381 -0.00381 3.13756 D71 3.09966 0.00009 0.00000 0.00488 0.00489 3.10455 D72 -0.02790 0.00004 0.00000 0.00161 0.00161 -0.02629 D73 2.82320 0.00000 0.00000 0.00145 0.00146 2.82466 D74 -0.31869 0.00004 0.00000 0.00346 0.00346 -0.31523 D75 -0.33306 0.00006 0.00000 0.00490 0.00490 -0.32816 D76 2.80823 0.00010 0.00000 0.00691 0.00691 2.81514 D77 3.12740 0.00006 0.00000 0.00306 0.00306 3.13046 D78 -0.03672 0.00015 0.00000 0.00688 0.00688 -0.02984 D79 -0.01389 0.00003 0.00000 0.00106 0.00106 -0.01283 D80 3.10517 0.00011 0.00000 0.00488 0.00488 3.11005 D81 -3.13093 -0.00007 0.00000 -0.00344 -0.00344 -3.13437 D82 0.00600 -0.00010 0.00000 -0.00471 -0.00471 0.00129 D83 0.01037 -0.00004 0.00000 -0.00147 -0.00147 0.00890 D84 -3.13589 -0.00006 0.00000 -0.00274 -0.00274 -3.13863 D85 0.00731 0.00001 0.00000 0.00051 0.00051 0.00781 D86 3.13822 0.00004 0.00000 0.00150 0.00150 3.13971 D87 -3.11199 -0.00008 0.00000 -0.00333 -0.00332 -3.11532 D88 0.01891 -0.00005 0.00000 -0.00234 -0.00233 0.01658 D89 3.14113 -0.00004 0.00000 -0.00171 -0.00171 3.13942 D90 0.00293 -0.00004 0.00000 -0.00170 -0.00169 0.00123 D91 0.01015 -0.00006 0.00000 -0.00265 -0.00265 0.00750 D92 -3.12806 -0.00006 0.00000 -0.00263 -0.00263 -3.13069 D93 3.13860 0.00003 0.00000 0.00130 0.00130 3.13990 D94 -0.00124 0.00006 0.00000 0.00289 0.00289 0.00165 D95 -0.00639 0.00003 0.00000 0.00129 0.00129 -0.00510 D96 3.13696 0.00006 0.00000 0.00288 0.00288 3.13983 D97 -0.00033 0.00001 0.00000 0.00030 0.00030 -0.00003 D98 -3.13722 0.00003 0.00000 0.00156 0.00156 -3.13566 D99 3.13949 -0.00003 0.00000 -0.00129 -0.00129 3.13821 D100 0.00260 0.00000 0.00000 -0.00002 -0.00002 0.00258 D101 -3.10381 -0.00006 0.00000 -0.00357 -0.00358 -3.10738 D102 0.02415 0.00011 0.00000 0.00396 0.00397 0.02812 D103 -0.00010 0.00000 0.00000 0.00051 0.00051 0.00041 D104 3.12786 0.00017 0.00000 0.00804 0.00805 3.13591 D105 -0.02941 0.00011 0.00000 0.00510 0.00510 -0.02431 D106 3.10098 0.00008 0.00000 0.00373 0.00372 3.10470 D107 -3.13211 0.00002 0.00000 0.00083 0.00083 -3.13127 D108 -0.00172 0.00000 0.00000 -0.00055 -0.00054 -0.00226 D109 3.14152 -0.00003 0.00000 -0.00145 -0.00146 3.14007 D110 0.00192 0.00000 0.00000 -0.00025 -0.00025 0.00166 D111 0.01371 -0.00021 0.00000 -0.00910 -0.00909 0.00461 D112 -3.12590 -0.00018 0.00000 -0.00790 -0.00789 -3.13379 D113 -3.14151 0.00003 0.00000 0.00120 0.00120 -3.14031 D114 -0.00195 0.00005 0.00000 0.00211 0.00211 0.00016 D115 -0.00191 0.00000 0.00000 -0.00001 -0.00001 -0.00192 D116 3.13765 0.00002 0.00000 0.00090 0.00090 3.13855 D117 0.00011 0.00000 0.00000 -0.00001 -0.00001 0.00010 D118 3.14141 -0.00002 0.00000 -0.00059 -0.00059 3.14082 D119 -3.13942 -0.00002 0.00000 -0.00094 -0.00093 -3.14035 D120 0.00188 -0.00004 0.00000 -0.00152 -0.00152 0.00036 D121 3.13233 -0.00003 0.00000 -0.00106 -0.00106 3.13126 D122 0.00172 0.00000 0.00000 0.00030 0.00030 0.00202 D123 -0.00898 -0.00001 0.00000 -0.00049 -0.00049 -0.00948 D124 -3.13959 0.00002 0.00000 0.00087 0.00087 -3.13872 Item Value Threshold Converged? Maximum Force 0.004849 0.000002 NO RMS Force 0.000732 0.000001 NO Maximum Displacement 0.221139 0.000006 NO RMS Displacement 0.056813 0.000004 NO Predicted change in Energy=-4.436134D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -3.013201 7.880736 6.658295 2 9 0 -1.981220 10.862831 2.858885 3 9 0 2.407229 9.460764 0.005317 4 8 0 1.039256 8.350868 4.466200 5 7 0 1.105925 11.129576 5.099405 6 7 0 2.135514 10.866358 5.937010 7 7 0 2.709683 12.480968 4.468026 8 7 0 -0.518948 7.356632 6.471793 9 7 0 3.827601 4.369164 11.973218 10 6 0 3.069719 11.701125 5.522112 11 6 0 1.470289 12.089227 4.230698 12 6 0 -0.117073 10.359376 5.161226 13 6 0 -0.083635 9.145979 4.191353 14 6 0 -1.389622 8.303948 4.357800 15 6 0 -1.399558 7.098051 3.407667 16 6 0 -1.515312 7.833297 5.782504 17 6 0 -2.218703 7.207213 8.024606 18 6 0 -0.895983 7.002841 7.751046 19 6 0 3.023983 4.814211 11.265169 20 6 0 0.113281 6.446094 8.670646 21 6 0 -0.102763 6.423377 10.054122 22 6 0 0.846104 5.886147 10.908573 23 6 0 2.036796 5.369394 10.383641 24 6 0 2.268894 5.396203 9.003947 25 6 0 1.310625 5.931856 8.158315 26 6 0 0.057690 9.650551 2.756490 27 6 0 1.176674 9.310226 1.997787 28 6 0 1.317462 9.804872 0.711122 29 6 0 0.378765 10.642023 0.130337 30 6 0 -0.742140 10.989234 0.875448 31 6 0 -0.881201 10.491889 2.159850 32 1 0 4.039115 11.753615 5.997585 33 1 0 0.808850 12.464776 3.463152 34 1 0 0.876687 7.927242 5.326089 35 1 0 -2.243095 8.946136 4.130251 36 1 0 -2.762434 6.985215 8.930789 37 1 0 -1.010459 6.843130 10.473608 38 1 0 0.673485 5.873203 11.978645 39 1 0 3.192606 4.996752 8.600739 40 1 0 1.483415 5.949821 7.088748 41 1 0 1.933750 8.664398 2.421455 42 1 0 0.523901 11.011707 -0.877511 43 1 0 -1.508143 11.640969 0.472743 44 1 0 -0.962376 11.008893 4.932822 45 1 0 -0.213575 10.010963 6.189887 46 1 0 -0.520949 6.474032 3.583898 47 1 0 -2.297106 6.496542 3.567335 48 1 0 -1.389166 7.430582 2.367118 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.938967 0.000000 3 F 8.725805 5.419145 0.000000 4 O 4.631275 4.244608 4.796113 0.000000 5 N 5.472869 3.823813 5.516164 2.850722 0.000000 6 N 5.995286 5.140269 6.102008 3.113319 1.353115 7 N 7.662298 5.216539 5.397118 4.455116 2.190192 8 N 2.555536 5.242593 7.403054 2.727436 4.331139 9 N 9.347519 12.608774 13.083291 8.943387 10.017984 10 C 7.272427 5.771265 5.991088 4.057333 2.088501 11 C 6.611074 3.911372 5.063647 3.770488 1.344747 12 C 4.095415 3.004877 5.810594 2.419558 1.446635 13 C 4.033485 2.885114 4.881229 1.403077 2.484808 14 C 2.847349 3.024006 5.890536 2.431748 3.842122 15 C 3.712550 3.848774 5.625836 2.939023 5.039109 16 C 1.735779 4.235882 7.170138 2.919992 4.266493 17 C 1.718041 6.332820 9.528207 4.958276 5.915647 18 C 2.539176 6.325385 8.772053 4.043828 5.297997 19 C 8.189899 11.502325 12.196520 7.916632 9.032133 20 C 3.985303 7.594147 9.457186 4.707755 5.972780 21 C 4.703847 8.660761 10.793714 6.020324 6.939629 22 C 6.077621 9.877177 11.579983 6.900459 7.829910 23 C 6.759254 10.146145 11.161816 6.700775 7.872062 24 C 6.290907 9.257931 9.874975 5.552766 7.033456 25 C 4.974300 7.952026 8.951375 4.422327 6.034495 26 C 5.271309 2.374291 3.622887 2.361304 2.962358 27 C 6.427972 3.622757 2.346671 2.651851 3.596537 28 C 7.604328 4.075962 1.343192 4.036352 4.588749 29 C 7.857759 3.614313 2.350674 4.948267 5.045603 30 C 6.947071 2.342076 3.607198 4.798733 4.612684 31 C 5.621348 1.355098 4.064358 3.686649 3.605039 32 H 8.072849 6.847582 6.620234 4.787796 3.130457 33 H 6.769818 3.273508 4.851342 4.240687 2.132683 34 H 4.111953 4.782511 5.744986 0.972264 3.218521 35 H 2.849411 2.314880 6.237423 3.352765 4.113709 36 H 2.455416 7.246670 10.607442 6.020832 6.842472 37 H 4.432179 8.665125 11.318910 6.524076 7.192688 38 H 6.777017 10.729113 12.618916 7.918929 8.668356 39 H 7.113543 9.703002 9.717278 5.742946 7.363770 40 H 4.912563 7.350721 7.959595 3.583303 5.561460 41 H 6.560279 4.511258 2.587684 2.253753 3.732803 42 H 8.893955 4.500939 2.594559 5.991736 6.006345 43 H 7.393620 2.554012 4.505766 5.767296 5.338622 44 H 4.119285 2.315295 6.166948 3.359964 2.078504 45 H 3.548968 3.865983 6.739454 2.701222 2.044878 46 H 4.200245 4.681836 5.504638 2.595228 5.159222 47 H 3.461621 4.434655 6.603435 3.921453 5.949190 48 H 4.610242 3.517484 4.910434 3.339207 5.231962 6 7 8 9 10 6 N 0.000000 7 N 2.257112 0.000000 8 N 4.432870 6.379496 0.000000 9 N 9.028427 11.107611 7.621229 0.000000 10 C 1.319740 1.359736 5.714459 9.795346 0.000000 11 C 2.202143 1.321319 5.601520 11.184941 2.092021 12 C 2.435779 3.601698 3.300843 9.891731 3.476517 13 C 3.306304 4.359051 2.931155 9.933436 4.271221 14 C 4.635345 5.853541 2.474762 10.034766 5.725569 15 C 5.752778 6.854635 3.198626 10.398976 6.755265 16 C 4.748880 6.417109 1.301949 8.880985 6.004199 17 C 6.058598 8.046785 2.307102 7.759115 7.377339 18 C 5.235214 7.334094 1.379787 6.861140 6.539787 19 C 8.112160 10.250810 6.480179 1.159829 8.967406 20 C 5.576820 7.798912 2.462468 5.386724 6.802142 21 C 6.457598 8.706821 3.725218 4.832234 7.645807 22 C 7.154126 9.404534 4.869364 3.510560 8.232399 23 C 7.070989 9.274792 5.077745 2.595034 8.049360 24 C 6.272678 8.423941 4.245839 3.507271 7.246829 25 C 5.473934 7.646338 2.867347 4.830183 6.582434 26 C 3.988891 4.239538 4.404323 11.271796 4.574477 27 C 4.342626 4.301837 5.168016 11.443371 4.660567 28 C 5.394985 4.818101 6.523160 12.754707 5.460019 29 C 6.070745 5.256467 7.198177 13.838247 6.118347 30 C 5.823693 5.200670 6.675679 13.706508 6.052152 31 C 4.848478 4.709412 5.343587 12.488507 5.326991 32 H 2.101094 2.153134 6.350928 9.501740 1.080999 33 H 3.230318 2.150163 6.075204 12.127367 3.151826 34 H 3.255191 4.983229 1.893682 8.096428 4.369211 35 H 5.111149 6.094189 3.313914 10.923102 6.144366 36 H 6.929349 8.947828 3.349305 7.715482 8.238500 37 H 6.831122 9.038346 4.064455 5.637035 8.047688 38 H 7.973109 10.208725 5.826480 3.494369 9.021830 39 H 6.531857 8.563062 4.886417 3.488654 7.378458 40 H 5.091568 7.143374 2.523729 5.643735 6.168322 41 H 4.153126 4.399629 4.912353 10.642926 4.486224 42 H 7.004008 5.959122 8.274018 14.838432 6.921825 43 H 6.613205 5.870089 7.437920 14.615412 6.815906 44 H 3.259698 3.983347 3.987991 10.798012 4.133308 45 H 2.512741 4.196567 2.686670 9.033711 3.752678 46 H 5.646809 6.877641 3.019756 9.680964 6.631143 47 H 6.660238 7.854460 3.512475 10.615868 7.727331 48 H 6.080465 6.835260 4.196559 11.351833 6.933482 11 12 13 14 15 11 C 0.000000 12 C 2.525467 0.000000 13 C 3.328504 1.553739 0.000000 14 C 4.745901 2.547480 1.562793 0.000000 15 C 5.815947 3.918671 2.557309 1.535266 0.000000 16 C 5.425390 2.953326 2.510895 1.505686 2.488743 17 C 7.199754 4.748887 4.796994 3.916078 4.690313 18 C 6.622946 4.310475 4.233717 3.667516 4.373511 19 C 10.238340 8.824580 8.857786 8.908979 9.301827 20 C 7.307500 5.261451 5.233758 4.930616 5.514770 21 C 8.275784 6.279548 6.464130 6.135196 6.805309 22 C 9.135744 7.346393 7.524092 7.331907 7.923087 23 C 9.128844 7.537420 7.556669 7.527463 7.966242 24 C 8.259434 6.715090 6.538828 6.589871 6.904505 25 C 7.305128 5.533878 5.292574 5.230876 5.592295 26 C 3.180545 2.513111 1.527547 2.544061 3.010459 27 C 3.577002 3.575170 2.535170 3.628792 3.676745 28 C 4.198696 4.708374 3.809097 4.783235 4.688329 29 C 4.483167 5.063160 4.352449 5.144437 5.144226 30 C 4.166837 4.376679 3.850512 4.444859 4.688884 31 C 3.517017 3.099953 2.564097 3.142700 3.652928 32 H 3.135824 4.462881 5.201857 6.637792 7.613221 33 H 1.080586 2.858933 3.513007 4.790215 5.803609 34 H 4.344463 2.632492 1.922280 2.493119 3.090177 35 H 4.866039 2.753203 2.169549 1.092063 2.156178 36 H 8.127591 5.708985 5.857228 4.953372 5.689907 37 H 8.523472 6.433003 6.754913 6.299275 7.081237 38 H 9.965165 8.199264 8.480932 8.260884 8.902777 39 H 8.506869 7.179273 6.884222 7.066604 7.243717 40 H 6.772069 5.071595 4.589767 4.610242 4.814595 41 H 3.900975 3.819053 2.726591 3.863180 3.812742 42 H 5.305705 6.107596 5.435386 6.196936 6.113849 43 H 4.816038 5.055634 4.699177 5.122834 5.409591 44 H 2.752809 1.090219 2.189157 2.798198 4.220416 45 H 3.315569 1.090343 2.181564 2.766500 4.199091 46 H 5.992811 4.212716 2.774805 2.168435 1.091976 47 H 6.775798 4.713228 3.508329 2.171424 1.092199 48 H 5.775152 4.243005 2.823974 2.173841 1.092440 16 17 18 19 20 16 C 0.000000 17 C 2.431822 0.000000 18 C 2.224496 1.366086 0.000000 19 C 7.731733 6.611616 5.701342 0.000000 20 C 3.594164 2.536695 1.474533 4.226911 0.000000 21 C 4.714858 3.034887 2.503824 3.719219 1.400427 22 C 5.970282 4.410842 3.775163 2.453439 2.420514 23 C 6.313379 5.201144 4.266134 1.435220 2.791692 24 C 5.535101 4.937347 3.763973 2.453976 2.420749 25 C 4.152815 3.755072 2.486362 3.719848 1.400198 26 C 3.864390 6.237380 5.732840 10.226764 6.726729 27 C 4.873622 7.230062 6.536048 10.464754 7.339012 28 C 6.134381 8.528736 7.893747 11.798594 8.722698 29 C 6.589648 8.992455 8.540716 12.843094 9.519095 30 C 5.885315 8.221580 7.949141 12.659419 9.062945 31 C 4.538043 6.853712 6.590535 11.418990 7.729678 32 H 6.801972 7.996179 7.071045 8.771161 7.122304 33 H 5.677299 7.590449 7.150191 11.149414 7.989139 34 H 2.436965 4.169157 3.142816 7.040917 3.736663 35 H 2.120853 4.265026 4.324495 9.783760 5.693672 36 H 3.490882 1.079859 2.208108 6.606452 2.937357 37 H 4.820971 2.755000 2.729644 4.584736 2.161273 38 H 6.857475 5.077279 4.648861 2.674949 3.403658 39 H 6.176806 5.873699 4.632811 2.675994 3.404074 40 H 3.774403 4.020266 2.684963 4.594067 2.150803 41 H 4.887066 7.124714 6.258810 9.706895 6.876581 42 H 7.656140 10.061994 9.619723 13.860161 10.591541 43 H 6.533910 8.785996 8.652206 13.550692 9.839785 44 H 3.333483 5.058681 4.898494 9.714101 5.995623 45 H 2.569573 3.904836 3.457123 7.952767 4.355375 46 H 2.769518 4.810386 4.217276 8.621106 5.126211 47 H 2.702794 4.514251 4.441050 9.507938 5.644139 48 H 3.441360 5.722341 5.423363 10.271153 6.554466 21 22 23 24 25 21 C 0.000000 22 C 1.385299 0.000000 23 C 2.407733 1.400120 0.000000 24 C 2.789751 2.427340 1.399337 0.000000 25 C 2.415231 2.789586 2.407439 1.385748 0.000000 26 C 7.980967 9.013812 8.967642 7.875254 6.676695 27 C 8.653056 9.551738 9.305510 8.099308 7.027335 28 C 10.037091 10.934651 10.665296 9.439943 8.394104 29 C 10.793996 11.790129 11.648173 10.480084 9.354276 30 C 10.271509 11.367833 11.389066 10.316046 9.101158 31 C 8.915060 10.036763 10.118568 9.095647 7.847267 32 H 7.875410 8.290978 8.000316 7.251799 6.782795 33 H 8.987236 9.935494 9.987265 9.099278 8.060731 34 H 5.057195 5.944000 5.785091 4.676648 3.491615 35 H 6.785099 8.053095 8.379465 7.530802 6.159554 36 H 2.941324 4.259240 5.268232 5.276796 4.277393 37 H 1.084469 2.133503 3.386112 3.873972 3.402709 38 H 2.146868 1.083982 2.157887 3.409060 3.873539 39 H 3.873892 3.409281 2.157197 1.084150 2.147560 40 H 3.396124 3.873149 3.391083 2.142769 1.083584 41 H 8.211404 8.996267 8.617660 7.356807 6.384875 42 H 11.872071 12.856398 12.686138 11.498787 10.395671 43 H 11.000054 12.147717 12.252557 11.226957 9.980354 44 H 6.927741 8.076059 8.397048 7.649670 6.430136 45 H 5.274027 6.356338 6.648000 5.947907 4.778809 46 H 6.483922 7.474310 7.348387 6.190466 4.957208 47 H 6.848277 8.009128 8.155686 7.184418 5.866148 48 H 7.858710 8.963156 8.958256 7.846502 6.563003 26 27 28 29 30 26 C 0.000000 27 C 1.394122 0.000000 28 C 2.407150 1.385642 0.000000 29 C 2.825382 2.428520 1.385382 0.000000 30 C 2.443382 2.785778 2.381528 1.390027 0.000000 31 C 1.394756 2.378538 2.721199 2.393528 1.384333 32 H 5.547912 5.492004 6.257131 7.004170 7.048473 33 H 2.997244 3.497681 3.861016 3.822964 3.358423 34 H 3.200530 3.616660 5.001769 5.883349 5.639557 35 H 2.770746 4.046577 5.010533 5.074397 4.125635 36 H 7.292399 8.305947 9.599945 10.034308 9.219668 37 H 8.281091 9.094485 10.464094 11.106070 10.458817 38 H 9.984774 10.568058 11.951142 12.775402 12.306858 39 H 8.101901 8.140578 9.427632 10.560989 10.539079 40 H 5.873377 6.107724 7.454064 8.465015 8.303847 41 H 2.145775 1.081552 2.146097 3.402676 3.867220 42 H 3.908460 3.404187 2.147078 1.083277 2.162459 43 H 3.410146 3.868639 3.378183 2.162304 1.083371 44 H 2.760805 4.009417 4.946723 4.999711 4.063394 45 H 3.462903 4.471859 5.692400 6.121050 5.429517 46 H 3.333122 3.666288 4.767293 5.487141 5.269883 47 H 4.018745 4.737874 5.671693 6.013173 5.463374 48 H 2.678295 3.202031 3.963005 4.294429 3.912509 31 32 33 34 35 31 C 0.000000 32 H 6.366293 0.000000 33 H 2.906398 4.166979 0.000000 34 H 4.437641 5.009291 4.905542 0.000000 35 H 2.850718 7.129870 4.705339 3.493024 0.000000 36 H 7.853752 8.809223 8.524947 5.208116 5.211534 37 H 9.080129 8.345409 9.168385 5.588700 6.795602 38 H 10.961663 9.037687 10.769437 6.965405 8.918892 39 H 9.395610 7.290280 9.372751 4.967352 8.070300 40 H 7.107449 6.434770 7.486295 2.717587 5.622943 41 H 3.366321 5.173445 4.097975 3.177684 4.521659 42 H 3.386751 7.757197 4.586279 6.937077 6.082807 43 H 2.135362 7.829984 3.871649 6.560042 4.602135 44 H 2.821924 5.167518 2.723374 3.610177 2.557211 45 H 4.113176 4.599913 3.808101 2.505336 3.081381 46 H 4.277952 7.382010 6.137748 2.664664 3.061959 47 H 4.466386 8.584325 6.728866 3.900395 2.514022 48 H 3.110079 7.831676 5.601399 3.759823 2.476841 36 37 38 39 40 36 H 0.000000 37 H 2.338781 0.000000 38 H 4.725625 2.457959 0.000000 39 H 6.286925 4.958075 4.303997 0.000000 40 H 4.742614 4.298219 4.957111 2.473013 0.000000 41 H 8.200319 8.764847 10.035881 7.295196 5.418057 42 H 11.100243 12.189307 13.845842 11.538583 9.487077 43 H 9.735905 11.103345 13.054211 11.502477 9.225514 44 H 5.950961 6.932259 8.871019 8.177000 6.018647 45 H 4.812939 5.387064 7.170610 6.523541 4.492282 46 H 5.820207 6.916933 8.500556 6.414167 4.071394 47 H 5.405735 7.033648 8.942209 7.597465 5.195344 48 H 6.720565 8.136566 9.952960 8.110129 5.721727 41 42 43 44 45 41 H 0.000000 42 H 4.287274 0.000000 43 H 4.950161 2.519595 0.000000 44 H 4.493458 5.997415 4.537586 0.000000 45 H 4.541511 7.175895 6.084288 1.771096 0.000000 46 H 3.489201 6.448750 6.111553 4.751780 4.404036 47 H 4.890070 6.935521 6.055088 4.899732 4.854898 48 H 3.545000 5.197297 4.618460 4.423719 4.759616 46 47 48 46 H 0.000000 47 H 1.776377 0.000000 48 H 1.774638 1.771244 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2323469 0.0736511 0.0658726 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3131.3546916013 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3131.3120463361 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-13308.chk" B after Tr= 0.046895 -0.017056 0.021945 Rot= 0.999999 0.000689 0.000539 -0.000888 Ang= 0.14 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40164843. Iteration 1 A*A^-1 deviation from unit magnitude is 8.77D-15 for 3629. Iteration 1 A*A^-1 deviation from orthogonality is 3.03D-15 for 2358 80. Iteration 1 A^-1*A deviation from unit magnitude is 8.77D-15 for 3629. Iteration 1 A^-1*A deviation from orthogonality is 2.90D-15 for 2246 199. Error on total polarization charges = 0.01036 SCF Done: E(RwB97XD) = -1794.99711009 A.U. after 11 cycles NFock= 11 Conv=0.70D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000995605 -0.000477632 -0.000483124 2 9 0.000141260 -0.000566462 -0.000025552 3 9 0.000931769 -0.000316385 -0.000520504 4 8 0.002869308 0.002308633 -0.003273591 5 7 0.002685538 0.000872278 0.000848891 6 7 -0.000349757 -0.001433721 0.001354904 7 7 0.000728126 0.001381594 -0.000648518 8 7 -0.001187913 -0.001253253 0.001457097 9 7 -0.000165654 -0.000200595 0.000198679 10 6 -0.002573079 -0.000027047 -0.001568385 11 6 0.000082077 -0.000422523 0.000709650 12 6 -0.000369199 -0.000062975 -0.000477062 13 6 -0.000332721 0.000213679 0.000089309 14 6 0.000586424 -0.000027582 -0.000619599 15 6 -0.000258025 0.000013780 -0.000117204 16 6 -0.002637052 0.001181213 0.000178236 17 6 0.000490756 0.000053033 -0.000236270 18 6 0.000152598 -0.000277271 0.000820301 19 6 0.000521787 0.000326050 -0.000318244 20 6 0.000212420 -0.000106272 -0.000008137 21 6 -0.000135008 0.000095875 -0.000337472 22 6 0.000446142 -0.000224130 0.000049595 23 6 -0.000614870 0.000008671 0.000138835 24 6 0.000359877 -0.000210118 0.000256545 25 6 -0.000474132 0.000313698 0.000094480 26 6 -0.000107787 -0.000568718 0.000275328 27 6 -0.000083687 -0.000171714 0.000160362 28 6 -0.001392046 0.000498543 0.000955028 29 6 0.000520522 -0.000142099 -0.000310012 30 6 -0.000076770 -0.000054608 0.000135770 31 6 -0.000690887 -0.000236760 0.000293382 32 1 -0.000227840 -0.000070773 -0.000092371 33 1 0.000384221 0.000282908 0.000006263 34 1 -0.000572702 -0.001259880 0.001563703 35 1 -0.000151053 0.000231123 -0.000193439 36 1 -0.000021285 0.000062856 -0.000112063 37 1 0.000017661 -0.000055480 -0.000013791 38 1 0.000004295 -0.000005125 -0.000087072 39 1 -0.000103188 0.000025639 0.000040762 40 1 0.000078876 -0.000151740 0.000044517 41 1 0.000070661 -0.000122860 0.000067799 42 1 -0.000127657 0.000036575 0.000050996 43 1 0.000026586 0.000015130 -0.000046337 44 1 0.000352721 0.000433506 -0.000112508 45 1 0.000171904 0.000124968 -0.000245609 46 1 -0.000055796 0.000007541 -0.000004268 47 1 -0.000094318 -0.000092742 -0.000018514 48 1 -0.000028707 0.000051172 0.000079213 ------------------------------------------------------------------- Cartesian Forces: Max 0.003273591 RMS 0.000747724 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.003336474 RMS 0.000653506 Search for a local minimum. Step number 2 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 DE= -2.03D-04 DEPred=-4.44D-04 R= 4.57D-01 Trust test= 4.57D-01 RLast= 2.38D-01 DXMaxT set to 3.00D-01 ITU= 0 0 Eigenvalues --- 0.00225 0.00261 0.00299 0.00462 0.00710 Eigenvalues --- 0.01039 0.01102 0.01266 0.01369 0.01482 Eigenvalues --- 0.01607 0.01636 0.01703 0.01711 0.01797 Eigenvalues --- 0.02024 0.02100 0.02108 0.02157 0.02163 Eigenvalues --- 0.02184 0.02191 0.02192 0.02206 0.02216 Eigenvalues --- 0.02220 0.02224 0.02230 0.02245 0.02251 Eigenvalues --- 0.02260 0.02262 0.02273 0.02277 0.02375 Eigenvalues --- 0.02461 0.02518 0.02553 0.04240 0.04394 Eigenvalues --- 0.04649 0.05167 0.05384 0.05582 0.05612 Eigenvalues --- 0.05808 0.06614 0.07275 0.09448 0.12636 Eigenvalues --- 0.15319 0.15996 0.15997 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16005 0.16396 Eigenvalues --- 0.17271 0.17517 0.18757 0.21977 0.22123 Eigenvalues --- 0.22381 0.22862 0.23406 0.23530 0.23668 Eigenvalues --- 0.23843 0.24370 0.24536 0.24717 0.24970 Eigenvalues --- 0.24989 0.24999 0.24999 0.25000 0.25000 Eigenvalues --- 0.25000 0.26088 0.27278 0.28935 0.29046 Eigenvalues --- 0.30696 0.31224 0.32809 0.34039 0.34486 Eigenvalues --- 0.34541 0.34587 0.34629 0.34683 0.35077 Eigenvalues --- 0.35316 0.35417 0.35504 0.35526 0.35556 Eigenvalues --- 0.35573 0.35617 0.35810 0.35891 0.36031 Eigenvalues --- 0.36218 0.38425 0.40113 0.41966 0.42597 Eigenvalues --- 0.43172 0.43277 0.44755 0.45835 0.46025 Eigenvalues --- 0.46806 0.46856 0.46941 0.47131 0.47500 Eigenvalues --- 0.47925 0.48107 0.48261 0.49674 0.51797 Eigenvalues --- 0.52553 0.53665 0.54031 0.56328 0.59193 Eigenvalues --- 0.62080 0.64299 1.28218 En-DIIS/RFO-DIIS IScMMF= 0 using points: 2 1 RFO step: Lambda=-2.17125482D-04. DidBck=T Rises=F RFO-DIIS coefs: 0.64205 0.35795 Iteration 1 RMS(Cart)= 0.06577259 RMS(Int)= 0.00077515 Iteration 2 RMS(Cart)= 0.00140268 RMS(Int)= 0.00000939 Iteration 3 RMS(Cart)= 0.00000046 RMS(Int)= 0.00000938 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28015 -0.00099 0.00066 -0.00361 -0.00295 3.27720 R2 3.24663 0.00013 0.00092 -0.00224 -0.00132 3.24530 R3 2.56076 -0.00028 0.00115 -0.00331 -0.00216 2.55861 R4 2.53826 0.00111 -0.00233 0.00724 0.00491 2.54318 R5 2.65143 0.00091 -0.00201 0.00645 0.00444 2.65588 R6 1.83731 0.00203 -0.00095 0.00491 0.00395 1.84126 R7 2.55702 -0.00109 -0.00106 0.00145 0.00039 2.55741 R8 2.54120 0.00028 0.00202 -0.00487 -0.00284 2.53836 R9 2.73374 0.00089 -0.00237 0.00757 0.00520 2.73894 R10 2.49395 0.00007 -0.00021 0.00058 0.00038 2.49432 R11 2.56953 -0.00012 -0.00024 0.00047 0.00022 2.56975 R12 2.49693 -0.00082 -0.00282 0.00643 0.00361 2.50054 R13 2.46033 0.00125 -0.00049 0.00254 0.00205 2.46238 R14 2.60742 0.00019 -0.00041 0.00133 0.00092 2.60834 R15 2.19176 0.00008 -0.00047 0.00124 0.00078 2.19254 R16 2.04279 -0.00025 -0.00047 0.00077 0.00030 2.04309 R17 2.04201 -0.00014 0.00015 -0.00064 -0.00049 2.04152 R18 2.93614 0.00069 0.00012 0.00133 0.00145 2.93759 R19 2.06022 0.00001 0.00079 -0.00203 -0.00123 2.05898 R20 2.06045 -0.00029 0.00034 -0.00140 -0.00106 2.05939 R21 2.95325 0.00219 0.00121 0.00219 0.00340 2.95665 R22 2.88664 -0.00158 -0.00096 -0.00095 -0.00191 2.88474 R23 2.90123 0.00006 0.00002 0.00009 0.00011 2.90134 R24 2.84534 0.00204 0.00022 0.00358 0.00379 2.84913 R25 2.06370 0.00029 0.00059 -0.00096 -0.00038 2.06332 R26 2.06354 -0.00005 -0.00024 0.00054 0.00029 2.06383 R27 2.06396 0.00012 0.00041 -0.00082 -0.00041 2.06354 R28 2.06441 -0.00006 -0.00006 0.00004 -0.00002 2.06440 R29 2.58153 -0.00058 -0.00014 -0.00044 -0.00058 2.58095 R30 2.04064 -0.00010 -0.00019 0.00030 0.00012 2.04076 R31 2.78646 0.00021 0.00007 0.00020 0.00027 2.78673 R32 2.71217 0.00012 0.00080 -0.00185 -0.00106 2.71112 R33 2.64642 -0.00017 -0.00091 0.00210 0.00119 2.64762 R34 2.64599 -0.00019 -0.00104 0.00241 0.00137 2.64736 R35 2.61784 0.00028 0.00012 0.00006 0.00018 2.61802 R36 2.04935 -0.00004 0.00030 -0.00086 -0.00055 2.04880 R37 2.64584 -0.00036 -0.00088 0.00176 0.00088 2.64672 R38 2.04843 -0.00009 0.00007 -0.00034 -0.00027 2.04816 R39 2.64436 -0.00020 -0.00071 0.00153 0.00083 2.64519 R40 2.61868 0.00031 0.00024 -0.00020 0.00004 2.61872 R41 2.04875 -0.00011 -0.00003 -0.00013 -0.00016 2.04859 R42 2.04768 -0.00003 0.00005 -0.00018 -0.00014 2.04754 R43 2.63451 -0.00050 -0.00054 0.00067 0.00013 2.63463 R44 2.63571 -0.00041 -0.00011 -0.00030 -0.00041 2.63529 R45 2.61848 -0.00026 0.00013 -0.00067 -0.00055 2.61793 R46 2.04384 0.00015 0.00007 0.00008 0.00015 2.04399 R47 2.61799 -0.00007 0.00011 -0.00035 -0.00024 2.61775 R48 2.62677 0.00027 0.00018 -0.00005 0.00013 2.62690 R49 2.04710 -0.00005 -0.00005 0.00004 -0.00001 2.04709 R50 2.61601 0.00001 -0.00024 0.00065 0.00041 2.61642 R51 2.04727 0.00001 0.00013 -0.00031 -0.00019 2.04709 A1 1.56227 0.00077 -0.00029 0.00260 0.00231 1.56458 A2 1.86121 -0.00004 0.00363 -0.00950 -0.00587 1.85533 A3 1.90979 0.00090 0.00105 -0.00039 0.00067 1.91046 A4 2.10977 -0.00063 -0.00270 0.00552 0.00281 2.11257 A5 2.26090 -0.00027 0.00160 -0.00463 -0.00304 2.25785 A6 1.79361 -0.00182 -0.00318 0.00324 0.00006 1.79366 A7 1.79012 -0.00159 -0.00206 0.00099 -0.00106 1.78905 A8 1.95585 0.00113 0.00125 -0.00001 0.00125 1.95710 A9 2.00319 0.00208 0.00363 -0.00351 0.00011 2.00330 A10 2.12613 -0.00110 -0.00178 0.00144 -0.00034 2.12579 A11 2.15385 -0.00099 -0.00185 0.00205 0.00021 2.15406 A12 1.92805 0.00043 0.00055 -0.00031 0.00024 1.92829 A13 2.14245 0.00025 0.00048 0.00004 0.00050 2.14295 A14 2.21268 -0.00067 -0.00102 0.00023 -0.00080 2.21187 A15 1.95079 0.00145 0.00142 0.00064 0.00205 1.95285 A16 1.90641 -0.00069 0.00130 -0.00447 -0.00318 1.90323 A17 1.86008 -0.00064 -0.00263 0.00263 0.00000 1.86009 A18 1.92962 0.00009 -0.00120 0.00606 0.00487 1.93449 A19 1.91905 -0.00054 -0.00020 -0.00235 -0.00255 1.91650 A20 1.89589 0.00027 0.00129 -0.00280 -0.00151 1.89438 A21 1.91506 -0.00082 0.00150 -0.00293 -0.00142 1.91364 A22 1.92048 0.00227 0.00288 0.00656 0.00946 1.92994 A23 1.87250 -0.00082 -0.00276 0.00039 -0.00236 1.87014 A24 1.91379 0.00002 0.00156 -0.00173 -0.00017 1.91362 A25 1.90750 0.00134 -0.00077 0.00280 0.00201 1.90951 A26 1.93407 -0.00200 -0.00252 -0.00506 -0.00758 1.92648 A27 1.94196 -0.00084 -0.00043 0.00249 0.00201 1.94397 A28 1.91660 0.00334 0.00403 0.00873 0.01274 1.92935 A29 1.89027 -0.00104 -0.00192 -0.00389 -0.00579 1.88448 A30 1.91721 -0.00126 -0.00044 0.00164 0.00115 1.91835 A31 1.90486 0.00066 -0.00014 -0.00475 -0.00489 1.89997 A32 1.89203 -0.00087 -0.00119 -0.00460 -0.00577 1.88626 A33 1.92173 0.00003 -0.00127 0.00348 0.00220 1.92393 A34 1.92562 0.00008 0.00146 -0.00344 -0.00199 1.92363 A35 1.92871 -0.00012 -0.00041 0.00051 0.00010 1.92881 A36 1.89958 -0.00004 0.00049 -0.00132 -0.00083 1.89875 A37 1.89654 0.00004 -0.00085 0.00237 0.00152 1.89806 A38 1.89094 0.00000 0.00059 -0.00161 -0.00103 1.88991 A39 1.98590 -0.00131 -0.00057 -0.00165 -0.00226 1.98364 A40 2.14231 -0.00082 -0.00156 0.00176 0.00016 2.14247 A41 2.15497 0.00213 0.00210 -0.00009 0.00196 2.15693 A42 1.92534 0.00018 0.00038 -0.00082 -0.00045 1.92488 A43 2.11193 -0.00018 0.00068 -0.00223 -0.00154 2.11039 A44 2.24570 0.00000 -0.00110 0.00307 0.00198 2.24768 A45 1.99531 -0.00077 -0.00078 -0.00008 -0.00087 1.99445 A46 2.08059 0.00051 0.00037 0.00040 0.00078 2.08137 A47 2.20724 0.00026 0.00039 -0.00030 0.00010 2.20733 A48 2.11372 -0.00013 0.00049 -0.00161 -0.00112 2.11260 A49 2.08952 0.00031 0.00028 0.00006 0.00034 2.08987 A50 2.07994 -0.00018 -0.00077 0.00155 0.00077 2.08072 A51 2.10593 0.00008 0.00047 -0.00098 -0.00051 2.10542 A52 2.10015 -0.00004 -0.00105 0.00262 0.00157 2.10172 A53 2.07696 -0.00005 0.00056 -0.00158 -0.00102 2.07593 A54 2.08792 0.00005 0.00088 -0.00216 -0.00129 2.08663 A55 2.09953 -0.00003 0.00102 -0.00272 -0.00170 2.09783 A56 2.09570 -0.00002 -0.00190 0.00489 0.00299 2.09868 A57 2.09144 0.00016 0.00066 -0.00128 -0.00062 2.09082 A58 2.09314 -0.00011 0.00121 -0.00340 -0.00219 2.09095 A59 2.09860 -0.00004 -0.00187 0.00468 0.00281 2.10141 A60 2.08791 0.00000 0.00142 -0.00367 -0.00226 2.08566 A61 2.09549 0.00000 -0.00187 0.00483 0.00296 2.09845 A62 2.09977 0.00000 0.00045 -0.00116 -0.00070 2.09907 A63 2.10600 0.00009 -0.00013 0.00063 0.00049 2.10649 A64 2.08453 0.00010 -0.00104 0.00312 0.00208 2.08662 A65 2.09264 -0.00019 0.00117 -0.00376 -0.00258 2.09006 A66 2.09997 0.00000 -0.00109 0.00298 0.00187 2.10183 A67 2.13980 -0.00056 0.00015 -0.00167 -0.00154 2.13826 A68 2.04290 0.00057 0.00089 -0.00089 -0.00001 2.04288 A69 2.09411 -0.00033 -0.00010 -0.00081 -0.00091 2.09320 A70 2.08798 0.00014 -0.00078 0.00243 0.00165 2.08962 A71 2.10109 0.00019 0.00086 -0.00159 -0.00073 2.10036 A72 2.07022 -0.00020 0.00090 -0.00286 -0.00196 2.06825 A73 2.07630 -0.00001 -0.00021 0.00049 0.00028 2.07659 A74 2.13666 0.00021 -0.00069 0.00237 0.00168 2.13834 A75 2.06304 -0.00011 0.00064 -0.00179 -0.00116 2.06188 A76 2.10072 0.00019 -0.00130 0.00396 0.00266 2.10339 A77 2.11942 -0.00008 0.00066 -0.00217 -0.00151 2.11791 A78 2.08129 -0.00010 -0.00012 0.00013 0.00002 2.08131 A79 2.11902 -0.00001 0.00077 -0.00213 -0.00136 2.11766 A80 2.08287 0.00011 -0.00066 0.00200 0.00135 2.08421 A81 2.08392 -0.00031 0.00068 -0.00251 -0.00183 2.08209 A82 2.05084 0.00054 -0.00006 0.00158 0.00152 2.05236 A83 2.14836 -0.00024 -0.00062 0.00097 0.00035 2.14871 A84 3.14682 -0.00047 -0.00257 -0.01188 -0.01445 3.13237 A85 3.13579 0.00041 0.00322 0.00789 0.01111 3.14690 D1 -0.00409 0.00023 0.00099 0.00869 0.00967 0.00559 D2 3.13878 -0.00028 -0.00331 -0.00601 -0.00931 3.12946 D3 0.01042 -0.00016 -0.00063 -0.00600 -0.00663 0.00379 D4 -3.11089 -0.00007 0.00117 -0.00696 -0.00580 -3.11669 D5 1.21751 0.00038 -0.01873 0.06522 0.04649 1.26400 D6 -0.88967 -0.00056 -0.02350 0.06508 0.04158 -0.84809 D7 -2.99519 0.00105 -0.02042 0.06718 0.04676 -2.94843 D8 0.00650 -0.00003 0.00060 -0.00291 -0.00231 0.00419 D9 3.07597 0.00009 0.00005 0.00340 0.00346 3.07943 D10 -0.00676 -0.00007 -0.00130 0.00263 0.00134 -0.00542 D11 3.14092 0.00009 -0.00293 0.01087 0.00794 -3.13432 D12 -3.06807 -0.00018 -0.00045 -0.00496 -0.00540 -3.07347 D13 0.07960 -0.00002 -0.00208 0.00327 0.00120 0.08081 D14 -1.60560 0.00038 -0.00455 0.02332 0.01876 -1.58684 D15 2.53657 -0.00023 -0.00490 0.01833 0.01343 2.55000 D16 0.49143 0.00015 -0.00565 0.02249 0.01683 0.50826 D17 1.44775 0.00056 -0.00531 0.03137 0.02606 1.47381 D18 -0.69325 -0.00004 -0.00566 0.02637 0.02072 -0.67253 D19 -2.73840 0.00034 -0.00641 0.03053 0.02412 -2.71427 D20 -0.00436 0.00010 0.00025 0.00238 0.00263 -0.00173 D21 3.13089 0.00001 0.00004 0.00031 0.00035 3.13124 D22 0.00050 -0.00013 -0.00100 -0.00087 -0.00187 -0.00137 D23 -3.13464 -0.00004 -0.00078 0.00123 0.00045 -3.13419 D24 0.00377 0.00011 0.00133 -0.00108 0.00025 0.00403 D25 3.13898 -0.00005 0.00304 -0.00973 -0.00667 3.13231 D26 -0.00347 -0.00023 -0.00107 -0.00881 -0.00987 -0.01334 D27 3.13684 0.00028 0.00329 0.00602 0.00930 -3.13704 D28 0.01197 0.00010 0.00057 0.00406 0.00462 0.01659 D29 -3.13953 0.00009 -0.00051 0.00631 0.00579 -3.13374 D30 0.97344 -0.00130 -0.02478 0.01419 -0.01059 0.96285 D31 3.08466 0.00100 -0.01925 0.01936 0.00010 3.08477 D32 -1.07530 -0.00061 -0.02187 0.01379 -0.00809 -1.08339 D33 3.10115 -0.00111 -0.02298 0.01318 -0.00979 3.09136 D34 -1.07081 0.00119 -0.01745 0.01835 0.00090 -1.06991 D35 1.05241 -0.00043 -0.02006 0.01278 -0.00729 1.04513 D36 -1.08870 -0.00106 -0.02227 0.01204 -0.01022 -1.09892 D37 1.02253 0.00123 -0.01673 0.01720 0.00047 1.02300 D38 -3.13743 -0.00038 -0.01935 0.01163 -0.00772 3.13803 D39 -1.04031 0.00044 0.00726 0.02713 0.03438 -1.00593 D40 1.08612 0.00057 0.00919 0.03681 0.04602 1.13215 D41 -3.13395 0.00080 0.00891 0.03396 0.04287 -3.09107 D42 3.13493 0.00001 0.00253 0.02770 0.03023 -3.11803 D43 -1.02183 0.00013 0.00446 0.03739 0.04187 -0.97996 D44 1.04129 0.00037 0.00418 0.03454 0.03872 1.08001 D45 1.02772 -0.00039 0.00409 0.02860 0.03266 1.06039 D46 -3.12903 -0.00026 0.00601 0.03829 0.04431 -3.08472 D47 -1.06591 -0.00003 0.00574 0.03543 0.04116 -1.02476 D48 -0.01818 0.00030 -0.00883 -0.03230 -0.04113 -0.05931 D49 -3.12404 0.00005 -0.00730 -0.04681 -0.05411 3.10503 D50 2.05718 -0.00041 -0.00903 -0.03404 -0.04308 2.01411 D51 -1.04868 -0.00066 -0.00750 -0.04855 -0.05605 -1.10473 D52 -2.11507 -0.00079 -0.00918 -0.03759 -0.04678 -2.16185 D53 1.06225 -0.00104 -0.00765 -0.05210 -0.05976 1.00250 D54 1.00113 0.00139 -0.00083 0.01563 0.01480 1.01593 D55 3.09823 0.00141 -0.00011 0.01402 0.01391 3.11213 D56 -1.09415 0.00139 0.00130 0.01012 0.01142 -1.08273 D57 -1.12495 -0.00141 -0.00534 0.00182 -0.00351 -1.12846 D58 0.97214 -0.00139 -0.00461 0.00021 -0.00440 0.96774 D59 3.06296 -0.00141 -0.00321 -0.00369 -0.00689 3.05607 D60 3.08611 0.00000 -0.00355 0.00930 0.00575 3.09186 D61 -1.09999 0.00002 -0.00283 0.00769 0.00486 -1.09513 D62 0.99083 0.00000 -0.00142 0.00379 0.00237 0.99319 D63 2.38759 0.00003 -0.00926 0.01582 0.00655 2.39413 D64 -0.75261 -0.00053 -0.01400 -0.00031 -0.01433 -0.76694 D65 -1.75446 0.00035 -0.00741 0.02578 0.01839 -1.73607 D66 1.38853 -0.00020 -0.01215 0.00965 -0.00249 1.38604 D67 0.32556 -0.00010 -0.00854 0.01823 0.00970 0.33525 D68 -2.81464 -0.00066 -0.01328 0.00210 -0.01118 -2.82582 D69 -0.01479 0.00008 0.00019 0.00252 0.00271 -0.01208 D70 3.13756 0.00009 0.00136 0.00007 0.00144 3.13899 D71 3.10455 -0.00002 -0.00175 0.00349 0.00174 3.10628 D72 -0.02629 -0.00002 -0.00058 0.00104 0.00046 -0.02583 D73 2.82466 0.00000 -0.00052 0.00126 0.00074 2.82540 D74 -0.31523 -0.00001 -0.00124 0.00303 0.00179 -0.31344 D75 -0.32816 -0.00001 -0.00175 0.00382 0.00206 -0.32610 D76 2.81514 -0.00002 -0.00247 0.00559 0.00311 2.81826 D77 3.13046 0.00003 -0.00109 0.00388 0.00279 3.13325 D78 -0.02984 0.00003 -0.00246 0.00731 0.00485 -0.02499 D79 -0.01283 0.00004 -0.00038 0.00212 0.00174 -0.01109 D80 3.11005 0.00003 -0.00175 0.00555 0.00380 3.11386 D81 -3.13437 -0.00003 0.00123 -0.00410 -0.00287 -3.13724 D82 0.00129 -0.00006 0.00169 -0.00608 -0.00440 -0.00310 D83 0.00890 -0.00003 0.00053 -0.00237 -0.00184 0.00706 D84 -3.13863 -0.00006 0.00098 -0.00434 -0.00336 3.14120 D85 0.00781 -0.00001 -0.00018 0.00023 0.00004 0.00786 D86 3.13971 -0.00002 -0.00054 0.00085 0.00032 3.14003 D87 -3.11532 0.00000 0.00119 -0.00320 -0.00201 -3.11733 D88 0.01658 -0.00001 0.00084 -0.00258 -0.00174 0.01484 D89 3.13942 -0.00004 0.00061 -0.00295 -0.00234 3.13708 D90 0.00123 -0.00003 0.00061 -0.00238 -0.00177 -0.00054 D91 0.00750 -0.00003 0.00095 -0.00353 -0.00258 0.00491 D92 -3.13069 -0.00001 0.00094 -0.00296 -0.00202 -3.13271 D93 3.13990 0.00005 -0.00047 0.00271 0.00224 -3.14105 D94 0.00165 0.00004 -0.00103 0.00399 0.00295 0.00460 D95 -0.00510 0.00003 -0.00046 0.00214 0.00168 -0.00342 D96 3.13983 0.00002 -0.00103 0.00342 0.00239 -3.14096 D97 -0.00003 0.00000 -0.00011 0.00025 0.00014 0.00011 D98 -3.13566 0.00003 -0.00056 0.00221 0.00165 -3.13401 D99 3.13821 0.00001 0.00046 -0.00102 -0.00056 3.13764 D100 0.00258 0.00003 0.00001 0.00094 0.00095 0.00352 D101 -3.10738 -0.00001 0.00128 -0.00570 -0.00443 -3.11181 D102 0.02812 -0.00009 -0.00142 -0.00111 -0.00255 0.02557 D103 0.00041 0.00020 -0.00018 0.00801 0.00782 0.00824 D104 3.13591 0.00012 -0.00288 0.01259 0.00971 -3.13757 D105 -0.02431 -0.00013 -0.00182 0.00310 0.00127 -0.02304 D106 3.10470 0.00007 -0.00133 0.00726 0.00591 3.11062 D107 -3.13127 -0.00036 -0.00030 -0.01104 -0.01133 3.14058 D108 -0.00226 -0.00016 0.00019 -0.00688 -0.00669 -0.00895 D109 3.14007 -0.00008 0.00052 -0.00419 -0.00367 3.13640 D110 0.00166 -0.00011 0.00009 -0.00404 -0.00395 -0.00229 D111 0.00461 0.00000 0.00325 -0.00882 -0.00557 -0.00096 D112 -3.13379 -0.00003 0.00282 -0.00867 -0.00586 -3.13965 D113 -3.14031 -0.00007 -0.00043 -0.00144 -0.00187 3.14100 D114 0.00016 0.00002 -0.00076 0.00233 0.00157 0.00173 D115 -0.00192 -0.00004 0.00000 -0.00159 -0.00159 -0.00351 D116 3.13855 0.00004 -0.00032 0.00218 0.00186 3.14041 D117 0.00010 0.00008 0.00000 0.00288 0.00288 0.00298 D118 3.14082 0.00012 0.00021 0.00349 0.00370 -3.13867 D119 -3.14035 0.00000 0.00033 -0.00094 -0.00060 -3.14095 D120 0.00036 0.00003 0.00054 -0.00033 0.00022 0.00058 D121 3.13126 0.00021 0.00038 0.00550 0.00588 3.13714 D122 0.00202 0.00002 -0.00011 0.00144 0.00133 0.00335 D123 -0.00948 0.00018 0.00018 0.00490 0.00508 -0.00440 D124 -3.13872 -0.00001 -0.00031 0.00084 0.00053 -3.13819 Item Value Threshold Converged? Maximum Force 0.003336 0.000002 NO RMS Force 0.000654 0.000001 NO Maximum Displacement 0.301518 0.000006 NO RMS Displacement 0.065631 0.000004 NO Predicted change in Energy=-3.135371D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.996772 7.877771 6.631111 2 9 0 -2.044192 10.756344 2.881056 3 9 0 2.372162 9.620321 -0.047291 4 8 0 1.095878 8.343328 4.396908 5 7 0 1.169595 11.105688 5.091342 6 7 0 2.226127 10.816150 5.885941 7 7 0 2.747372 12.489676 4.463364 8 7 0 -0.503580 7.348787 6.479861 9 7 0 3.752907 4.377823 12.062743 10 6 0 3.144040 11.670333 5.473575 11 6 0 1.500915 12.099675 4.250797 12 6 0 -0.053610 10.331483 5.162741 13 6 0 -0.041860 9.136278 4.168845 14 6 0 -1.346189 8.290846 4.347500 15 6 0 -1.360577 7.078204 3.405951 16 6 0 -1.488185 7.832846 5.776910 17 6 0 -2.223118 7.209336 8.010934 18 6 0 -0.897942 6.999397 7.755618 19 6 0 2.972024 4.824153 11.329825 20 6 0 0.097429 6.442781 8.690541 21 6 0 -0.139244 6.424666 10.071347 22 6 0 0.797584 5.890702 10.941147 23 6 0 1.995892 5.373283 10.433235 24 6 0 2.248887 5.393016 9.056654 25 6 0 1.301927 5.925507 8.196378 26 6 0 0.057179 9.665411 2.740375 27 6 0 1.178901 9.387207 1.960564 28 6 0 1.274058 9.902021 0.677947 29 6 0 0.285755 10.695441 0.118775 30 6 0 -0.841268 10.974782 0.883071 31 6 0 -0.934564 10.458862 2.164515 32 1 0 4.127876 11.709051 5.920198 33 1 0 0.811898 12.505561 3.524422 34 1 0 0.937064 7.871592 5.234530 35 1 0 -2.198039 8.931563 4.110863 36 1 0 -2.781177 6.993887 8.910035 37 1 0 -1.053393 6.843105 10.477152 38 1 0 0.607854 5.881623 12.008213 39 1 0 3.177072 4.991249 8.666450 40 1 0 1.490491 5.936429 7.129457 41 1 0 1.972877 8.772725 2.362986 42 1 0 0.394308 11.081908 -0.887374 43 1 0 -1.646616 11.587328 0.496188 44 1 0 -0.901612 10.987813 4.969667 45 1 0 -0.127840 9.961029 6.184932 46 1 0 -0.488455 6.447007 3.589654 47 1 0 -2.263686 6.485923 3.567248 48 1 0 -1.345515 7.403101 2.363059 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.822500 0.000000 3 F 8.744311 5.419404 0.000000 4 O 4.685957 4.240341 4.796928 0.000000 5 N 5.490806 3.916098 5.482520 2.849264 0.000000 6 N 6.038876 5.221928 6.054302 3.099925 1.353322 7 N 7.678801 5.335468 5.359103 4.463637 2.190699 8 N 2.553177 5.190022 7.485550 2.808214 4.340714 9 N 9.344005 12.593461 13.268126 9.030507 10.026869 10 C 7.309788 5.871480 5.939555 4.052548 2.088866 11 C 6.612077 4.030944 5.037840 3.780946 1.343243 12 C 4.103537 3.057615 5.790903 2.420865 1.449386 13 C 4.046986 2.879644 4.882377 1.405429 2.489417 14 C 2.847794 2.952347 5.908284 2.443130 3.847831 15 C 3.703795 3.777772 5.685119 2.935422 5.046081 16 C 1.734218 4.152344 7.212396 2.973613 4.271450 17 C 1.717341 6.239305 9.584593 5.036155 5.934313 18 C 2.537941 6.260183 8.857099 4.130665 5.313633 19 C 8.187125 11.477587 12.361303 7.998115 9.034661 20 C 3.984285 7.546091 9.571879 4.800444 5.987192 21 C 4.702362 8.607703 10.904412 6.116048 6.958841 22 C 6.076348 9.834391 11.710471 6.995100 7.845680 23 C 6.756871 10.116078 11.314607 6.787373 7.879026 24 C 6.290804 9.237631 10.038283 5.634448 7.037272 25 C 4.973953 7.923771 9.096984 4.508246 6.040946 26 C 5.259287 2.371853 3.623846 2.360276 2.973031 27 C 6.444273 3.620796 2.347274 2.651857 3.571418 28 C 7.601167 4.073615 1.345792 4.036328 4.575782 29 C 7.818233 3.614216 2.352988 4.948854 5.067139 30 C 6.875874 2.342367 3.609193 4.798347 4.665860 31 C 5.555647 1.353957 4.065670 3.685344 3.662265 32 H 8.120635 6.945390 6.561726 4.779280 3.130891 33 H 6.750846 3.410415 4.849347 4.262166 2.131391 34 H 4.174391 4.769541 5.745885 0.974355 3.245604 35 H 2.846068 2.205884 6.217022 3.358233 4.126635 36 H 2.453819 7.144776 10.662492 6.100890 6.862792 37 H 4.431624 8.602081 11.411014 6.621132 7.219295 38 H 6.774302 10.681819 12.744639 8.014370 8.686168 39 H 7.112733 9.693746 9.899771 5.813501 7.361910 40 H 4.914539 7.333108 8.115054 3.662746 5.565799 41 H 6.611750 4.509987 2.585978 2.256180 3.678574 42 H 8.848363 4.500371 2.598823 5.992967 6.028821 43 H 7.295274 2.556599 4.507224 5.767186 5.410958 44 H 4.101518 2.391937 6.144713 3.363231 2.078123 45 H 3.573488 3.901350 6.723592 2.703974 2.046832 46 H 4.193948 4.636034 5.610741 2.599577 5.167930 47 H 3.444113 4.330766 6.661864 3.927462 5.954201 48 H 4.600894 3.464204 4.954490 3.313753 5.241989 6 7 8 9 10 6 N 0.000000 7 N 2.257457 0.000000 8 N 4.452712 6.408096 0.000000 9 N 9.051850 11.160816 7.623180 0.000000 10 C 1.319939 1.359851 5.743997 9.847261 0.000000 11 C 2.201606 1.323231 5.617621 11.212715 2.092698 12 C 2.440312 3.604501 3.291467 9.876521 3.480532 13 C 3.303658 4.371709 2.957888 9.967787 4.274777 14 C 4.637391 5.865223 2.478795 10.041787 5.731591 15 C 5.743434 6.875856 3.202590 10.410563 6.756796 16 C 4.765302 6.430506 1.303035 8.883576 6.022942 17 C 6.109048 8.072980 2.306609 7.755481 7.425972 18 C 5.274760 7.366845 1.380272 6.859619 6.585057 19 C 8.129960 10.293638 6.478869 1.160240 9.010850 20 C 5.614578 7.839398 2.463568 5.385008 6.852591 21 C 6.511353 8.750221 3.726327 4.827428 7.709505 22 C 7.201102 9.450387 4.870535 3.504384 8.294838 23 C 7.096174 9.319181 5.077316 2.594868 8.097488 24 C 6.282063 8.468140 4.247467 3.511305 7.283163 25 C 5.487316 7.688499 2.869148 4.832329 6.618916 26 C 3.990379 4.264071 4.434518 11.336822 4.584628 27 C 4.306639 4.283622 5.235450 11.566047 4.627708 28 C 5.372641 4.816222 6.583404 12.894768 5.442593 29 C 6.086035 5.306062 7.230945 13.949617 6.147690 30 C 5.870502 5.290722 6.677270 13.769945 6.118759 31 C 4.895573 4.792240 5.336715 12.527024 5.390042 32 H 2.101212 2.153493 6.385570 9.571748 1.081158 33 H 3.229694 2.151261 6.087481 12.149592 3.152093 34 H 3.279701 5.019822 1.974747 8.170672 4.399809 35 H 5.125994 6.102583 3.314894 10.926239 6.155945 36 H 6.987698 8.974488 3.349500 7.712172 8.293769 37 H 6.900691 9.082688 4.066490 5.629585 8.121351 38 H 8.028111 10.255177 5.826709 3.486508 9.090813 39 H 6.524185 8.606798 4.887367 3.498954 7.403087 40 H 5.089122 7.185600 2.528448 5.646688 6.193046 41 H 4.080556 4.339027 5.010897 10.796710 4.409481 42 H 7.021680 6.012414 8.307740 14.964307 6.954779 43 H 6.681490 5.988310 7.421328 14.660049 6.908811 44 H 3.263706 3.978319 3.960003 10.754917 4.133650 45 H 2.522258 4.198178 2.655555 8.987828 3.759381 46 H 5.633054 6.909978 3.027661 9.698655 6.635308 47 H 6.654744 7.871390 3.510815 10.621530 7.730181 48 H 6.067637 6.858297 4.202363 11.367940 6.931138 11 12 13 14 15 11 C 0.000000 12 C 2.524815 0.000000 13 C 3.341945 1.554504 0.000000 14 C 4.756315 2.549427 1.564591 0.000000 15 C 5.840982 3.921518 2.560603 1.535325 0.000000 16 C 5.428588 2.945912 2.525205 1.507693 2.491428 17 C 7.205724 4.750449 4.820024 3.919109 4.686901 18 C 6.637102 4.305660 4.261933 3.672061 4.374911 19 C 10.257194 8.804434 8.885806 8.911665 9.308058 20 C 7.326770 5.252637 5.264984 4.935725 5.518735 21 C 8.293048 6.274150 6.496295 6.140176 6.807809 22 C 9.154606 7.337237 7.556620 7.337072 7.927610 23 C 9.149421 7.520792 7.586511 7.531125 7.972161 24 C 8.284625 6.697202 6.568882 6.595310 6.913649 25 C 7.329908 5.518429 5.323141 5.236526 5.600520 26 C 3.208020 2.514714 1.526538 2.538055 3.024345 27 C 3.564595 3.558747 2.535691 3.643563 3.724189 28 C 4.200763 4.696863 3.808461 4.788236 4.728345 29 C 4.530132 5.068455 4.352171 5.131027 5.157552 30 C 4.253561 4.398843 3.849086 4.411432 4.670966 31 C 3.602277 3.127565 2.561931 3.104055 3.626500 32 H 3.136943 4.467242 5.203181 6.642506 7.608501 33 H 1.080327 2.856538 3.535004 4.806102 5.847212 34 H 4.377482 2.652857 1.921824 2.485123 3.041762 35 H 4.872246 2.768538 2.166651 1.091863 2.152483 36 H 8.131045 5.711513 5.879845 4.955605 5.685082 37 H 8.539526 6.435162 6.787972 6.305102 7.081773 38 H 9.981946 8.191415 8.512966 8.264935 8.905360 39 H 8.534473 7.157610 6.911674 7.071107 7.253861 40 H 6.802382 5.056552 4.620861 4.618367 4.826669 41 H 3.854241 3.791438 2.729920 3.897012 3.882150 42 H 5.353618 6.112909 5.435170 6.182497 6.127145 43 H 4.926108 5.088373 4.698011 5.078353 5.374081 44 H 2.743200 1.089566 2.192868 2.803279 4.235670 45 H 3.311726 1.089780 2.179957 2.765871 4.189637 46 H 6.028877 4.213413 2.786949 2.170203 1.092132 47 H 6.793650 4.713637 3.510386 2.169872 1.091980 48 H 5.807196 4.252371 2.822105 2.173959 1.092432 16 17 18 19 20 16 C 0.000000 17 C 2.433054 0.000000 18 C 2.226726 1.365779 0.000000 19 C 7.731788 6.610116 5.699410 0.000000 20 C 3.596623 2.536613 1.474675 4.224816 0.000000 21 C 4.716439 3.033733 2.503705 3.718251 1.401059 22 C 5.972102 4.410168 3.775131 2.452913 2.420793 23 C 6.314238 5.199872 4.264757 1.434660 2.790156 24 C 5.538519 4.938763 3.765061 2.452312 2.421739 25 C 4.156499 3.756134 2.487354 3.717619 1.400923 26 C 3.868720 6.245867 5.759561 10.281670 6.766937 27 C 4.908552 7.274877 6.602845 10.574488 7.425080 28 C 6.157183 8.558825 7.952121 11.921843 8.806388 29 C 6.584513 8.985185 8.566402 12.937376 9.570567 30 C 5.851489 8.178907 7.939698 12.708505 9.076165 31 C 4.500206 6.811784 6.574927 11.446147 7.731942 32 H 6.825366 8.059387 7.128004 8.831866 7.186995 33 H 5.674359 7.575626 7.151532 11.162189 7.997284 34 H 2.485459 4.258374 3.237878 7.112001 3.832819 35 H 2.118203 4.263478 4.325246 9.783342 5.695319 36 H 3.491726 1.079922 2.208910 6.607757 2.939093 37 H 4.822956 2.754017 2.730447 4.583361 2.162551 38 H 6.857827 5.074984 4.647731 2.677265 3.403289 39 H 6.179703 5.874663 4.633358 2.676477 3.404663 40 H 3.781308 4.023455 2.688232 4.590772 2.152673 41 H 4.951484 7.207626 6.361349 9.848538 6.998850 42 H 7.649370 10.051250 9.645627 13.966534 10.646412 43 H 6.481302 8.716111 8.620264 13.580872 9.831352 44 H 3.309007 5.027183 4.865079 9.666818 5.958213 45 H 2.558551 3.911046 3.439676 7.903579 4.325146 46 H 2.775626 4.810189 4.222330 8.632428 5.134426 47 H 2.701520 4.502368 4.435240 9.509560 5.641352 48 H 3.443750 5.718935 5.426139 10.280807 6.560589 21 22 23 24 25 21 C 0.000000 22 C 1.385394 0.000000 23 C 2.407317 1.400585 0.000000 24 C 2.792324 2.430079 1.399775 0.000000 25 C 2.416948 2.790937 2.406256 1.385769 0.000000 26 C 8.017740 9.058107 9.020037 7.934251 6.730843 27 C 8.734927 9.644782 9.410909 8.212973 7.133293 28 C 10.115601 11.029551 10.779432 9.564735 8.505307 29 C 10.838535 11.852056 11.731923 10.576166 9.435706 30 C 10.277198 11.388530 11.429431 10.368830 9.141823 31 C 8.912085 10.044785 10.140139 9.126815 7.869979 32 H 7.960217 8.375796 8.065656 7.297962 6.827617 33 H 8.985776 9.938027 10.000146 9.124627 8.084825 34 H 5.162057 6.042256 5.864231 4.740554 3.562712 35 H 6.786055 8.054401 8.379905 7.533745 6.162594 36 H 2.941508 4.260278 5.269429 5.280703 4.280476 37 H 1.084176 2.132717 3.385328 3.876290 3.404621 38 H 2.145810 1.083840 2.160003 3.412246 3.874758 39 H 3.876386 3.412510 2.159320 1.084068 2.147085 40 H 3.398401 3.874428 3.389323 2.141157 1.083511 41 H 8.330261 9.125361 8.757034 7.503586 6.525740 42 H 11.919234 12.923822 12.779267 11.605458 10.484598 43 H 10.982210 12.145899 12.273025 11.261707 10.002153 44 H 6.886991 8.032832 8.352787 7.611233 6.394856 45 H 5.254542 6.328156 6.603463 5.895962 4.730283 46 H 6.491132 7.483838 7.359312 6.204195 4.969843 47 H 6.842537 8.006251 8.156209 7.189669 5.869967 48 H 7.863213 8.970162 8.967324 7.859032 6.574180 26 27 28 29 30 26 C 0.000000 27 C 1.394189 0.000000 28 C 2.406322 1.385350 0.000000 29 C 2.825950 2.429274 1.385255 0.000000 30 C 2.443612 2.786121 2.380651 1.390095 0.000000 31 C 1.394537 2.378398 2.719921 2.393784 1.384549 32 H 5.555026 5.455832 6.236252 7.031771 7.113662 33 H 3.041510 3.507773 3.885156 3.892531 3.471740 34 H 3.195746 3.615858 4.999866 5.879564 5.632712 35 H 2.739120 4.029283 4.978168 5.021680 4.053913 36 H 7.297809 8.348973 9.626497 10.019673 9.167493 37 H 8.310024 9.164489 10.526082 11.132375 10.448068 38 H 10.025623 10.656944 12.040862 12.831030 12.321080 39 H 8.167000 8.263537 9.568350 10.675218 10.608050 40 H 5.934958 6.222733 7.575932 8.558577 8.356999 41 H 2.146907 1.081633 2.145464 3.402896 3.867637 42 H 3.909051 3.405635 2.148563 1.083271 2.161620 43 H 3.410727 3.868912 3.376927 2.161473 1.083272 44 H 2.763652 3.993141 4.932682 5.002647 4.087063 45 H 3.462167 4.458938 5.682930 6.124434 5.444852 46 H 3.372998 3.752171 4.849908 5.540360 5.286853 47 H 4.022347 4.780198 5.703807 6.009298 5.420142 48 H 2.688487 3.235947 3.993290 4.305503 3.898914 31 32 33 34 35 31 C 0.000000 32 H 6.426229 0.000000 33 H 3.014706 4.167718 0.000000 34 H 4.429667 5.037609 4.941032 0.000000 35 H 2.778000 7.141802 4.709257 3.495001 0.000000 36 H 7.805003 8.882956 8.502562 5.301417 5.208329 37 H 9.065746 8.443269 9.158775 5.701297 6.797169 38 H 10.964879 9.133093 10.765356 7.067612 8.918706 39 H 9.437982 7.319480 9.407411 5.009201 8.072872 40 H 7.140304 6.460748 7.523979 2.764396 5.629209 41 H 3.366848 5.091148 4.078096 3.182878 4.525135 42 H 3.386461 7.789472 4.654580 6.933860 6.027157 43 H 2.136298 7.923349 4.007200 6.552403 4.519185 44 H 2.854777 5.169085 2.707104 3.627907 2.578068 45 H 4.130665 4.608338 3.799482 2.530421 3.106009 46 H 4.280773 7.377740 6.196874 2.601377 3.060613 47 H 4.417972 8.583094 6.759963 3.865839 2.506189 48 H 3.089656 7.820003 5.660238 3.697971 2.473421 36 37 38 39 40 36 H 0.000000 37 H 2.337483 0.000000 38 H 4.724550 2.455268 0.000000 39 H 6.290518 4.960327 4.308250 0.000000 40 H 4.747191 4.301217 4.958257 2.469872 0.000000 41 H 8.284271 8.872509 10.161307 7.448712 5.567451 42 H 11.080832 12.215389 13.906284 11.666853 9.588908 43 H 9.652967 11.067033 13.044709 11.555493 9.261445 44 H 5.916985 6.894492 8.825689 8.140064 5.991939 45 H 4.823932 5.385280 7.147965 6.463674 4.439429 46 H 5.819116 6.921971 8.508448 6.428778 4.087435 47 H 5.391772 7.024184 8.936488 7.605114 5.204337 48 H 6.715019 8.138638 9.957888 8.124258 5.736951 41 42 43 44 45 41 H 0.000000 42 H 4.288245 0.000000 43 H 4.950521 2.516955 0.000000 44 H 4.468119 5.999433 4.574546 0.000000 45 H 4.520216 7.179591 6.108465 1.769146 0.000000 46 H 3.601643 6.504257 6.110137 4.763828 4.383362 47 H 4.962678 6.930488 5.986362 4.908059 4.846697 48 H 3.589929 5.208255 4.591691 4.454392 4.757356 46 47 48 46 H 0.000000 47 H 1.775799 0.000000 48 H 1.775725 1.770402 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2344569 0.0731513 0.0651053 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.4162843714 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.3738398976 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-13308.chk" B after Tr= 0.020843 0.005857 -0.007285 Rot= 1.000000 -0.000109 0.000536 -0.000383 Ang= -0.08 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40384683. Iteration 1 A*A^-1 deviation from unit magnitude is 7.22D-15 for 3653. Iteration 1 A*A^-1 deviation from orthogonality is 3.67D-15 for 3640 3429. Iteration 1 A^-1*A deviation from unit magnitude is 7.22D-15 for 3653. Iteration 1 A^-1*A deviation from orthogonality is 2.88D-15 for 2805 2685. Error on total polarization charges = 0.01036 SCF Done: E(RwB97XD) = -1794.99699423 A.U. after 11 cycles NFock= 11 Conv=0.58D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000147229 0.000708157 -0.000237892 2 9 -0.000090011 0.001352315 0.000040048 3 9 -0.000683601 0.000142359 0.000309530 4 8 -0.001249413 -0.000953130 0.001604678 5 7 0.001126850 -0.000393739 0.001098664 6 7 -0.000412058 -0.001879537 0.001284302 7 7 -0.000766700 0.000664128 -0.000863835 8 7 0.000183123 0.000074958 -0.001059160 9 7 -0.000247001 0.000402917 -0.000793474 10 6 -0.003059670 0.000263729 -0.001525711 11 6 0.001957523 0.000885086 0.000427472 12 6 0.001701232 0.000110049 -0.000364776 13 6 -0.000933284 0.000042004 -0.000002157 14 6 0.000094295 -0.000005478 0.000730713 15 6 0.000201444 -0.000029593 0.000225262 16 6 -0.000082222 -0.000961358 0.000021890 17 6 -0.000084359 -0.000125909 -0.000290636 18 6 0.000748307 -0.000141054 -0.000231278 19 6 0.000303792 -0.000728742 0.001546247 20 6 0.000398525 -0.000084611 0.000057623 21 6 0.000403526 -0.000298941 -0.000857629 22 6 0.000566356 -0.000172175 -0.000715433 23 6 0.000231687 0.000111310 -0.000233474 24 6 -0.000788925 0.000249445 0.000670004 25 6 -0.000751959 0.000269692 0.000217620 26 6 -0.000231506 -0.001069503 -0.000453004 27 6 0.000029660 0.000133052 0.000370833 28 6 0.000526791 0.000042784 -0.000177166 29 6 0.000272304 -0.000220422 -0.000126175 30 6 -0.000017930 -0.000102901 0.000231141 31 6 0.000140348 0.000274596 0.000010917 32 1 -0.000325288 -0.000076325 -0.000155437 33 1 0.000289651 0.000078399 -0.000352470 34 1 0.000664963 0.001100001 -0.000126143 35 1 0.000307527 -0.000296434 0.000339559 36 1 0.000074243 -0.000031855 -0.000106170 37 1 -0.000133219 0.000159678 -0.000106516 38 1 0.000328037 -0.000123680 0.000041616 39 1 0.000001843 0.000025440 0.000287275 40 1 -0.000205148 0.000169859 -0.000031542 41 1 0.000068000 0.000036470 0.000108981 42 1 0.000097274 -0.000049211 0.000079678 43 1 -0.000104176 0.000004321 0.000066085 44 1 -0.000513476 0.000553345 -0.000855827 45 1 0.000237643 0.000042718 0.000066818 46 1 -0.000144503 0.000003397 -0.000203442 47 1 -0.000193477 -0.000201649 -0.000014549 48 1 0.000210214 0.000046041 0.000046939 ------------------------------------------------------------------- Cartesian Forces: Max 0.003059670 RMS 0.000623663 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.002581743 RMS 0.000605442 Search for a local minimum. Step number 3 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= 1.16D-04 DEPred=-3.14D-04 R=-3.70D-01 Trust test=-3.70D-01 RLast= 2.06D-01 DXMaxT set to 1.50D-01 ITU= -1 0 0 Eigenvalues --- 0.00229 0.00281 0.00301 0.00562 0.00742 Eigenvalues --- 0.01026 0.01103 0.01248 0.01444 0.01515 Eigenvalues --- 0.01611 0.01694 0.01703 0.01781 0.01797 Eigenvalues --- 0.02030 0.02098 0.02108 0.02157 0.02163 Eigenvalues --- 0.02190 0.02191 0.02197 0.02208 0.02216 Eigenvalues --- 0.02220 0.02223 0.02242 0.02251 0.02258 Eigenvalues --- 0.02261 0.02272 0.02277 0.02369 0.02454 Eigenvalues --- 0.02471 0.02527 0.02570 0.04219 0.04474 Eigenvalues --- 0.04758 0.05374 0.05459 0.05559 0.05619 Eigenvalues --- 0.05807 0.06610 0.07288 0.09465 0.12550 Eigenvalues --- 0.14982 0.15996 0.15998 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16002 0.16052 0.16582 Eigenvalues --- 0.17412 0.17661 0.19671 0.21947 0.22108 Eigenvalues --- 0.22365 0.22729 0.23341 0.23512 0.23719 Eigenvalues --- 0.23759 0.24437 0.24635 0.24872 0.24977 Eigenvalues --- 0.24997 0.24999 0.24999 0.25000 0.25000 Eigenvalues --- 0.26054 0.27224 0.28470 0.28944 0.29003 Eigenvalues --- 0.30648 0.31443 0.32965 0.34171 0.34503 Eigenvalues --- 0.34541 0.34626 0.34649 0.34829 0.35168 Eigenvalues --- 0.35402 0.35473 0.35505 0.35555 0.35563 Eigenvalues --- 0.35596 0.35631 0.35821 0.35906 0.36031 Eigenvalues --- 0.36230 0.38352 0.40136 0.41956 0.42609 Eigenvalues --- 0.43188 0.43246 0.44290 0.45836 0.46291 Eigenvalues --- 0.46802 0.46826 0.46960 0.47146 0.47519 Eigenvalues --- 0.47928 0.48150 0.48315 0.49801 0.51834 Eigenvalues --- 0.52181 0.53681 0.54030 0.56019 0.59537 Eigenvalues --- 0.62498 0.64321 1.28226 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 1 RFO step: Lambda=-2.07136206D-04. DidBck=T Rises=F RFO-DIIS coefs: 0.41281 0.52212 0.06507 Iteration 1 RMS(Cart)= 0.11035142 RMS(Int)= 0.00123555 Iteration 2 RMS(Cart)= 0.00357651 RMS(Int)= 0.00000504 Iteration 3 RMS(Cart)= 0.00000197 RMS(Int)= 0.00000498 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000498 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27720 -0.00045 0.00185 -0.00399 -0.00214 3.27506 R2 3.24530 0.00039 0.00094 -0.00139 -0.00045 3.24485 R3 2.55861 0.00039 0.00148 -0.00257 -0.00109 2.55751 R4 2.54318 -0.00075 -0.00331 0.00587 0.00257 2.54574 R5 2.65588 -0.00032 -0.00297 0.00544 0.00246 2.65834 R6 1.84126 -0.00075 -0.00249 0.00435 0.00185 1.84312 R7 2.55741 -0.00154 -0.00042 -0.00005 -0.00048 2.55693 R8 2.53836 0.00115 0.00204 -0.00318 -0.00114 2.53722 R9 2.73894 -0.00125 -0.00348 0.00564 0.00216 2.74110 R10 2.49432 -0.00002 -0.00026 0.00047 0.00022 2.49454 R11 2.56975 -0.00016 -0.00017 0.00019 0.00002 2.56976 R12 2.50054 -0.00258 -0.00264 0.00367 0.00104 2.50158 R13 2.46238 -0.00055 -0.00129 0.00221 0.00092 2.46330 R14 2.60834 -0.00060 -0.00061 0.00078 0.00017 2.60851 R15 2.19254 -0.00082 -0.00054 0.00083 0.00029 2.19282 R16 2.04309 -0.00036 -0.00026 0.00017 -0.00009 2.04301 R17 2.04152 0.00008 0.00031 -0.00053 -0.00022 2.04131 R18 2.93759 -0.00060 -0.00083 0.00094 0.00011 2.93770 R19 2.05898 0.00088 0.00087 -0.00086 0.00001 2.05899 R20 2.05939 0.00003 0.00069 -0.00128 -0.00060 2.05879 R21 2.95665 -0.00061 -0.00178 0.00281 0.00103 2.95768 R22 2.88474 -0.00024 0.00095 -0.00213 -0.00119 2.88355 R23 2.90134 0.00011 -0.00006 0.00024 0.00018 2.90152 R24 2.84913 -0.00165 -0.00219 0.00267 0.00049 2.84961 R25 2.06332 -0.00049 0.00033 -0.00103 -0.00070 2.06262 R26 2.06383 -0.00015 -0.00022 0.00027 0.00006 2.06389 R27 2.06354 0.00027 0.00032 -0.00036 -0.00004 2.06350 R28 2.06440 -0.00003 0.00000 -0.00002 -0.00003 2.06437 R29 2.58095 0.00049 0.00032 -0.00031 0.00000 2.58095 R30 2.04076 -0.00012 -0.00010 0.00009 -0.00001 2.04074 R31 2.78673 0.00013 -0.00014 0.00040 0.00025 2.78698 R32 2.71112 0.00063 0.00077 -0.00096 -0.00019 2.71092 R33 2.64762 -0.00075 -0.00087 0.00113 0.00026 2.64788 R34 2.64736 -0.00106 -0.00099 0.00116 0.00017 2.64753 R35 2.61802 0.00039 -0.00008 0.00041 0.00033 2.61834 R36 2.04880 0.00013 0.00038 -0.00060 -0.00022 2.04857 R37 2.64672 -0.00097 -0.00068 0.00061 -0.00006 2.64666 R38 2.04816 -0.00002 0.00017 -0.00034 -0.00017 2.04799 R39 2.64519 -0.00060 -0.00061 0.00076 0.00014 2.64533 R40 2.61872 0.00047 0.00002 0.00027 0.00029 2.61902 R41 2.04859 -0.00011 0.00009 -0.00026 -0.00018 2.04841 R42 2.04754 0.00000 0.00009 -0.00017 -0.00008 2.04746 R43 2.63463 -0.00028 -0.00017 0.00013 -0.00005 2.63459 R44 2.63529 0.00075 0.00022 0.00008 0.00030 2.63559 R45 2.61793 -0.00026 0.00035 -0.00085 -0.00050 2.61743 R46 2.04399 0.00007 -0.00008 0.00021 0.00014 2.04413 R47 2.61775 -0.00037 0.00016 -0.00057 -0.00041 2.61735 R48 2.62690 0.00020 -0.00004 0.00022 0.00017 2.62707 R49 2.04709 -0.00008 0.00000 -0.00007 -0.00007 2.04702 R50 2.61642 -0.00015 -0.00028 0.00046 0.00018 2.61660 R51 2.04709 0.00006 0.00013 -0.00020 -0.00007 2.04702 A1 1.56458 -0.00088 -0.00141 0.00169 0.00028 1.56486 A2 1.85533 0.00021 0.00411 -0.00736 -0.00325 1.85208 A3 1.91046 0.00112 -0.00020 0.00187 0.00167 1.91212 A4 2.11257 -0.00063 -0.00214 0.00319 0.00105 2.11362 A5 2.25785 -0.00048 0.00208 -0.00455 -0.00247 2.25538 A6 1.79366 -0.00241 -0.00061 -0.00191 -0.00252 1.79114 A7 1.78905 -0.00140 0.00025 -0.00260 -0.00235 1.78671 A8 1.95710 -0.00024 -0.00050 0.00065 0.00015 1.95725 A9 2.00330 0.00240 0.00059 0.00220 0.00279 2.00609 A10 2.12579 -0.00124 -0.00013 -0.00150 -0.00163 2.12416 A11 2.15406 -0.00116 -0.00046 -0.00070 -0.00116 2.15290 A12 1.92829 0.00030 -0.00004 0.00044 0.00041 1.92869 A13 2.14295 0.00022 -0.00021 0.00096 0.00075 2.14370 A14 2.21187 -0.00052 0.00029 -0.00149 -0.00120 2.21067 A15 1.95285 0.00056 -0.00095 0.00245 0.00150 1.95434 A16 1.90323 -0.00021 0.00210 -0.00512 -0.00302 1.90021 A17 1.86009 -0.00024 -0.00048 0.00093 0.00045 1.86054 A18 1.93449 -0.00053 -0.00308 0.00425 0.00118 1.93567 A19 1.91650 0.00010 0.00146 -0.00191 -0.00045 1.91605 A20 1.89438 0.00034 0.00112 -0.00086 0.00027 1.89465 A21 1.91364 0.00013 0.00111 -0.00283 -0.00172 1.91192 A22 1.92994 -0.00128 -0.00503 0.00714 0.00211 1.93205 A23 1.87014 0.00052 0.00088 -0.00154 -0.00067 1.86947 A24 1.91362 0.00115 0.00038 0.00184 0.00223 1.91585 A25 1.90951 -0.00143 -0.00132 0.00043 -0.00088 1.90863 A26 1.92648 0.00088 0.00399 -0.00518 -0.00119 1.92529 A27 1.94397 0.00057 -0.00126 0.00163 0.00041 1.94438 A28 1.92935 -0.00075 -0.00675 0.01044 0.00370 1.93304 A29 1.88448 0.00010 0.00305 -0.00433 -0.00129 1.88319 A30 1.91835 -0.00061 -0.00075 -0.00130 -0.00201 1.91634 A31 1.89997 -0.00019 0.00285 -0.00500 -0.00215 1.89781 A32 1.88626 0.00092 0.00317 -0.00186 0.00130 1.88756 A33 1.92393 0.00025 -0.00153 0.00330 0.00178 1.92571 A34 1.92363 0.00013 0.00143 -0.00230 -0.00087 1.92277 A35 1.92881 -0.00017 -0.00013 -0.00018 -0.00032 1.92850 A36 1.89875 -0.00013 0.00058 -0.00115 -0.00057 1.89818 A37 1.89806 -0.00014 -0.00105 0.00144 0.00039 1.89845 A38 1.88991 0.00005 0.00071 -0.00116 -0.00044 1.88947 A39 1.98364 0.00107 0.00122 -0.00124 -0.00001 1.98363 A40 2.14247 0.00147 -0.00037 0.00238 0.00201 2.14448 A41 2.15693 -0.00254 -0.00077 -0.00151 -0.00227 2.15466 A42 1.92488 0.00047 0.00034 0.00008 0.00042 1.92530 A43 2.11039 -0.00021 0.00103 -0.00225 -0.00122 2.10917 A44 2.24768 -0.00026 -0.00136 0.00218 0.00082 2.24850 A45 1.99445 -0.00041 0.00037 -0.00126 -0.00089 1.99356 A46 2.08137 0.00023 -0.00039 0.00106 0.00066 2.08203 A47 2.20733 0.00018 0.00001 0.00021 0.00022 2.20756 A48 2.11260 0.00020 0.00075 -0.00116 -0.00041 2.11219 A49 2.08987 0.00022 -0.00015 0.00058 0.00044 2.09030 A50 2.08072 -0.00042 -0.00059 0.00057 -0.00002 2.08069 A51 2.10542 0.00029 0.00039 -0.00036 0.00003 2.10544 A52 2.10172 -0.00033 -0.00111 0.00157 0.00045 2.10217 A53 2.07593 0.00003 0.00070 -0.00117 -0.00047 2.07546 A54 2.08663 0.00032 0.00091 -0.00132 -0.00041 2.08623 A55 2.09783 0.00020 0.00118 -0.00175 -0.00057 2.09726 A56 2.09868 -0.00052 -0.00210 0.00308 0.00098 2.09966 A57 2.09082 0.00014 0.00048 -0.00072 -0.00023 2.09058 A58 2.09095 0.00063 0.00151 -0.00207 -0.00057 2.09039 A59 2.10141 -0.00076 -0.00199 0.00279 0.00080 2.10221 A60 2.08566 0.00054 0.00158 -0.00227 -0.00069 2.08497 A61 2.09845 -0.00054 -0.00208 0.00305 0.00097 2.09942 A62 2.09907 0.00000 0.00050 -0.00078 -0.00029 2.09878 A63 2.10649 0.00003 -0.00031 0.00061 0.00030 2.10679 A64 2.08662 -0.00028 -0.00141 0.00216 0.00075 2.08737 A65 2.09006 0.00025 0.00173 -0.00278 -0.00105 2.08900 A66 2.10183 -0.00165 -0.00129 0.00031 -0.00096 2.10087 A67 2.13826 0.00156 0.00093 -0.00003 0.00092 2.13918 A68 2.04288 0.00008 0.00017 -0.00019 -0.00001 2.04287 A69 2.09320 0.00013 0.00052 -0.00083 -0.00032 2.09288 A70 2.08962 -0.00012 -0.00111 0.00191 0.00080 2.09042 A71 2.10036 -0.00001 0.00058 -0.00106 -0.00048 2.09988 A72 2.06825 0.00010 0.00132 -0.00234 -0.00102 2.06723 A73 2.07659 -0.00013 -0.00020 0.00027 0.00006 2.07665 A74 2.13834 0.00003 -0.00111 0.00207 0.00096 2.13931 A75 2.06188 0.00003 0.00080 -0.00152 -0.00072 2.06116 A76 2.10339 -0.00012 -0.00180 0.00322 0.00142 2.10481 A77 2.11791 0.00009 0.00101 -0.00170 -0.00069 2.11722 A78 2.08131 0.00017 -0.00003 0.00033 0.00030 2.08161 A79 2.11766 0.00002 0.00094 -0.00171 -0.00077 2.11690 A80 2.08421 -0.00020 -0.00091 0.00138 0.00047 2.08468 A81 2.08209 0.00114 0.00120 -0.00097 0.00023 2.08232 A82 2.05236 -0.00070 -0.00090 0.00082 -0.00008 2.05227 A83 2.14871 -0.00044 -0.00032 0.00013 -0.00019 2.14853 A84 3.13237 0.00083 0.00802 -0.00012 0.00790 3.14027 A85 3.14690 -0.00033 -0.00594 0.00548 -0.00045 3.14644 D1 0.00559 -0.00018 -0.00550 0.00804 0.00255 0.00814 D2 3.12946 -0.00031 0.00487 -0.01451 -0.00967 3.11979 D3 0.00379 0.00016 0.00378 -0.00482 -0.00104 0.00275 D4 -3.11669 0.00008 0.00362 -0.00560 -0.00198 -3.11867 D5 1.26400 0.00006 -0.03070 0.04858 0.01787 1.28187 D6 -0.84809 -0.00063 -0.02869 0.04354 0.01486 -0.83324 D7 -2.94843 -0.00128 -0.03117 0.04666 0.01550 -2.93294 D8 0.00419 0.00011 0.00147 -0.00151 -0.00004 0.00415 D9 3.07943 0.00009 -0.00202 0.00550 0.00348 3.08291 D10 -0.00542 -0.00011 -0.00102 0.00066 -0.00036 -0.00578 D11 -3.13432 -0.00018 -0.00520 0.00787 0.00268 -3.13164 D12 -3.07347 -0.00009 0.00309 -0.00752 -0.00444 -3.07791 D13 0.08081 -0.00016 -0.00109 -0.00031 -0.00140 0.07941 D14 -1.58684 -0.00026 -0.01185 0.02134 0.00950 -1.57734 D15 2.55000 0.00019 -0.00878 0.01790 0.00912 2.55912 D16 0.50826 0.00003 -0.01091 0.02101 0.01010 0.51836 D17 1.47381 -0.00022 -0.01626 0.03026 0.01399 1.48780 D18 -0.67253 0.00023 -0.01320 0.02681 0.01361 -0.65892 D19 -2.71427 0.00007 -0.01533 0.02992 0.01459 -2.69968 D20 -0.00173 -0.00008 -0.00150 0.00192 0.00042 -0.00131 D21 3.13124 0.00001 -0.00020 0.00059 0.00039 3.13163 D22 -0.00137 0.00002 0.00092 -0.00153 -0.00061 -0.00199 D23 -3.13419 -0.00008 -0.00041 -0.00018 -0.00058 -3.13477 D24 0.00403 0.00005 0.00009 0.00046 0.00055 0.00458 D25 3.13231 0.00013 0.00447 -0.00708 -0.00261 3.12970 D26 -0.01334 0.00016 0.00560 -0.00890 -0.00331 -0.01665 D27 -3.13704 0.00024 -0.00486 0.01382 0.00894 -3.12811 D28 0.01659 -0.00004 -0.00261 0.00511 0.00250 0.01908 D29 -3.13374 -0.00008 -0.00350 0.00568 0.00219 -3.13155 D30 0.96285 0.00034 0.00171 -0.00247 -0.00075 0.96209 D31 3.08477 -0.00043 -0.00356 0.00575 0.00219 3.08696 D32 -1.08339 0.00047 0.00077 0.00079 0.00156 -1.08182 D33 3.09136 0.00008 0.00157 -0.00431 -0.00274 3.08862 D34 -1.06991 -0.00069 -0.00370 0.00391 0.00020 -1.06970 D35 1.04513 0.00021 0.00063 -0.00106 -0.00043 1.04470 D36 -1.09892 0.00023 0.00196 -0.00391 -0.00195 -1.10088 D37 1.02300 -0.00054 -0.00332 0.00431 0.00099 1.02399 D38 3.13803 0.00036 0.00102 -0.00066 0.00036 3.13839 D39 -1.00593 -0.00054 -0.01887 -0.06628 -0.08515 -1.09107 D40 1.13215 -0.00145 -0.02535 -0.05947 -0.08483 1.04731 D41 -3.09107 -0.00071 -0.02355 -0.05837 -0.08193 3.11018 D42 -3.11803 -0.00063 -0.01729 -0.06854 -0.08583 3.07933 D43 -0.97996 -0.00154 -0.02378 -0.06173 -0.08551 -1.06547 D44 1.08001 -0.00080 -0.02198 -0.06064 -0.08261 0.99740 D45 1.06039 -0.00015 -0.01844 -0.06698 -0.08540 0.97498 D46 -3.08472 -0.00106 -0.02492 -0.06016 -0.08509 3.11337 D47 -1.02476 -0.00032 -0.02312 -0.05907 -0.08219 -1.10695 D48 -0.05931 0.00035 0.02255 0.00322 0.02576 -0.03355 D49 3.10503 0.00083 0.03045 -0.00195 0.02849 3.13352 D50 2.01411 0.00002 0.02365 -0.00080 0.02285 2.03696 D51 -1.10473 0.00050 0.03155 -0.00597 0.02558 -1.07915 D52 -2.16185 0.00108 0.02580 -0.00151 0.02429 -2.13756 D53 1.00250 0.00156 0.03370 -0.00668 0.02702 1.02952 D54 1.01593 -0.00049 -0.00884 0.01708 0.00824 1.02418 D55 3.11213 -0.00040 -0.00819 0.01629 0.00811 3.12024 D56 -1.08273 -0.00036 -0.00647 0.01327 0.00680 -1.07592 D57 -1.12846 0.00051 0.00109 0.00358 0.00467 -1.12379 D58 0.96774 0.00059 0.00175 0.00279 0.00453 0.97228 D59 3.05607 0.00063 0.00346 -0.00023 0.00323 3.05930 D60 3.09186 -0.00014 -0.00402 0.00955 0.00553 3.09739 D61 -1.09513 -0.00006 -0.00337 0.00877 0.00540 -1.08973 D62 0.99319 -0.00002 -0.00165 0.00574 0.00409 0.99729 D63 2.39413 -0.00007 -0.00553 0.00196 -0.00356 2.39057 D64 -0.76694 -0.00017 0.00587 -0.02283 -0.01694 -0.78388 D65 -1.73607 -0.00028 -0.01214 0.01024 -0.00191 -1.73799 D66 1.38604 -0.00038 -0.00075 -0.01454 -0.01529 1.37074 D67 0.33525 -0.00031 -0.00725 0.00237 -0.00489 0.33037 D68 -2.82582 -0.00041 0.00415 -0.02242 -0.01827 -2.84409 D69 -0.01208 -0.00010 -0.00156 0.00100 -0.00055 -0.01262 D70 3.13899 -0.00006 -0.00059 0.00038 -0.00021 3.13878 D71 3.10628 -0.00002 -0.00134 0.00179 0.00045 3.10674 D72 -0.02583 0.00002 -0.00038 0.00116 0.00079 -0.02505 D73 2.82540 0.00006 -0.00053 0.00251 0.00198 2.82737 D74 -0.31344 0.00004 -0.00128 0.00357 0.00229 -0.31114 D75 -0.32610 0.00001 -0.00153 0.00315 0.00162 -0.32448 D76 2.81826 -0.00001 -0.00228 0.00421 0.00194 2.82019 D77 3.13325 -0.00002 -0.00184 0.00318 0.00135 3.13459 D78 -0.02499 -0.00006 -0.00329 0.00540 0.00211 -0.02288 D79 -0.01109 0.00000 -0.00109 0.00212 0.00103 -0.01006 D80 3.11386 -0.00003 -0.00255 0.00434 0.00179 3.11565 D81 -3.13724 0.00003 0.00191 -0.00317 -0.00126 -3.13850 D82 -0.00310 0.00005 0.00289 -0.00473 -0.00184 -0.00494 D83 0.00706 0.00001 0.00118 -0.00212 -0.00095 0.00611 D84 3.14120 0.00003 0.00215 -0.00368 -0.00153 3.13967 D85 0.00786 -0.00002 -0.00006 -0.00018 -0.00023 0.00762 D86 3.14003 -0.00002 -0.00028 0.00024 -0.00004 3.13998 D87 -3.11733 0.00002 0.00140 -0.00239 -0.00099 -3.11832 D88 0.01484 0.00002 0.00117 -0.00198 -0.00080 0.01404 D89 3.13708 0.00003 0.00148 -0.00241 -0.00092 3.13616 D90 -0.00054 0.00003 0.00115 -0.00182 -0.00066 -0.00121 D91 0.00491 0.00003 0.00169 -0.00279 -0.00110 0.00381 D92 -3.13271 0.00003 0.00136 -0.00220 -0.00084 -3.13355 D93 -3.14105 -0.00002 -0.00140 0.00241 0.00100 -3.14004 D94 0.00460 -0.00004 -0.00192 0.00310 0.00118 0.00578 D95 -0.00342 -0.00002 -0.00107 0.00182 0.00075 -0.00268 D96 -3.14096 -0.00004 -0.00159 0.00251 0.00092 -3.14004 D97 0.00011 0.00000 -0.00010 0.00017 0.00007 0.00017 D98 -3.13401 -0.00002 -0.00107 0.00171 0.00064 -3.13338 D99 3.13764 0.00002 0.00041 -0.00052 -0.00011 3.13754 D100 0.00352 0.00000 -0.00055 0.00102 0.00046 0.00399 D101 -3.11181 0.00008 0.00283 -0.00245 0.00039 -3.11142 D102 0.02557 0.00017 0.00124 0.00202 0.00326 0.02883 D103 0.00824 -0.00036 -0.00463 0.00245 -0.00218 0.00606 D104 -3.13757 -0.00026 -0.00622 0.00692 0.00069 -3.13688 D105 -0.02304 0.00041 -0.00108 0.00577 0.00470 -0.01834 D106 3.11062 -0.00015 -0.00371 0.00360 -0.00011 3.11051 D107 3.14058 0.00090 0.00660 0.00076 0.00736 -3.13525 D108 -0.00895 0.00034 0.00396 -0.00141 0.00255 -0.00639 D109 3.13640 0.00015 0.00225 -0.00176 0.00048 3.13688 D110 -0.00229 0.00012 0.00234 -0.00214 0.00020 -0.00209 D111 -0.00096 0.00006 0.00386 -0.00626 -0.00240 -0.00336 D112 -3.13965 0.00003 0.00395 -0.00664 -0.00269 3.14085 D113 3.14100 0.00012 0.00102 0.00023 0.00126 -3.14093 D114 0.00173 -0.00008 -0.00106 0.00104 -0.00002 0.00171 D115 -0.00351 0.00015 0.00093 0.00061 0.00154 -0.00197 D116 3.14041 -0.00005 -0.00115 0.00141 0.00026 3.14067 D117 0.00298 -0.00017 -0.00169 0.00049 -0.00120 0.00178 D118 -3.13867 -0.00030 -0.00213 -0.00059 -0.00272 -3.14139 D119 -3.14095 0.00003 0.00041 -0.00032 0.00009 -3.14086 D120 0.00058 -0.00010 -0.00003 -0.00140 -0.00143 -0.00085 D121 3.13714 -0.00062 -0.00338 -0.00221 -0.00559 3.13154 D122 0.00335 -0.00008 -0.00080 -0.00007 -0.00086 0.00249 D123 -0.00440 -0.00049 -0.00295 -0.00115 -0.00410 -0.00850 D124 -3.13819 0.00005 -0.00037 0.00099 0.00063 -3.13756 Item Value Threshold Converged? Maximum Force 0.002582 0.000002 NO RMS Force 0.000605 0.000001 NO Maximum Displacement 0.430160 0.000006 NO RMS Displacement 0.110933 0.000004 NO Predicted change in Energy=-3.721437D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.993245 7.918086 6.702846 2 9 0 -2.005308 10.787349 2.796840 3 9 0 2.456097 9.411477 0.044473 4 8 0 1.072787 8.435673 4.528080 5 7 0 1.105754 11.235212 5.060606 6 7 0 2.144320 10.996036 5.894258 7 7 0 2.682850 12.607247 4.404410 8 7 0 -0.509469 7.363834 6.504927 9 7 0 3.794061 4.218483 11.953536 10 6 0 3.061723 11.841110 5.462101 11 6 0 1.446136 12.191104 4.181350 12 6 0 -0.114116 10.454429 5.140179 13 6 0 -0.064994 9.203066 4.219121 14 6 0 -1.369252 8.357913 4.404266 15 6 0 -1.400196 7.158154 3.446597 16 6 0 -1.497619 7.878312 5.828141 17 6 0 -2.209271 7.207946 8.055445 18 6 0 -0.890112 6.988822 7.777671 19 6 0 3.002375 4.690440 11.248555 20 6 0 0.110973 6.398669 8.685750 21 6 0 -0.109022 6.348937 10.068675 22 6 0 0.833333 5.785196 10.913637 23 6 0 2.020080 5.269269 10.377916 24 6 0 2.256497 5.319133 8.999075 25 6 0 1.303932 5.881429 8.164072 26 6 0 0.075260 9.649338 2.766684 27 6 0 1.210649 9.310921 2.031799 28 6 0 1.344478 9.751250 0.725408 29 6 0 0.383671 10.526630 0.097738 30 6 0 -0.755719 10.867122 0.817790 31 6 0 -0.888211 10.426106 2.123618 32 1 0 4.033700 11.912750 5.930001 33 1 0 0.770385 12.555015 3.421227 34 1 0 0.882929 8.000975 5.380295 35 1 0 -2.221417 9.003700 4.184890 36 1 0 -2.758691 6.978603 8.956418 37 1 0 -1.014215 6.764896 10.496208 38 1 0 0.656019 5.752080 11.982271 39 1 0 3.175267 4.917749 8.587065 40 1 0 1.479675 5.915059 7.095482 41 1 0 1.983918 8.706089 2.486022 42 1 0 0.521728 10.854277 -0.925484 43 1 0 -1.539799 11.471166 0.377622 44 1 0 -0.958756 11.093114 4.883614 45 1 0 -0.217528 10.143632 6.179239 46 1 0 -0.532246 6.516635 3.613732 47 1 0 -2.306836 6.571250 3.607600 48 1 0 -1.391937 7.497323 2.408197 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.946268 0.000000 3 F 8.732667 5.419657 0.000000 4 O 4.640056 4.242905 4.792543 0.000000 5 N 5.522868 3.873491 5.505544 2.849927 0.000000 6 N 6.043357 5.182371 6.068609 3.093555 1.353070 7 N 7.712917 5.279692 5.410491 4.473212 2.190960 8 N 2.552550 5.263829 7.397627 2.749599 4.436505 9 N 9.344749 12.673901 13.060747 8.962556 10.196762 10 C 7.320670 5.821412 5.968299 4.052809 2.086654 11 C 6.657682 3.974904 5.085282 3.789837 1.342639 12 C 4.142988 3.029634 5.801720 2.420492 1.450530 13 C 4.049039 2.880565 4.881292 1.406731 2.491659 14 C 2.848556 2.981701 5.895004 2.446412 3.851660 15 C 3.703844 3.736228 5.614526 2.986186 5.050466 16 C 1.733087 4.231906 7.171699 2.933904 4.316878 17 C 1.717102 6.364483 9.528739 4.972073 6.014758 18 C 2.538100 6.362480 8.767480 4.062781 5.421969 19 C 8.187102 11.562036 12.170376 7.931889 9.204451 20 C 3.984559 7.643194 9.447130 4.728709 6.125635 21 C 4.702104 8.727829 10.790904 6.037328 7.101558 22 C 6.076405 9.947956 11.572467 6.917927 8.002179 23 C 6.756908 10.204199 11.141276 6.718933 8.043771 24 C 6.291822 9.302263 9.847436 5.577077 7.199703 25 C 4.974825 7.989136 8.928415 4.449497 6.191427 26 C 5.282644 2.371654 3.624279 2.360203 2.973044 27 C 6.436722 3.620429 2.347491 2.648865 3.589926 28 C 7.609606 4.072518 1.347150 4.032974 4.588363 29 C 7.863556 3.613910 2.354008 4.947213 5.064933 30 C 6.952497 2.341896 3.610081 4.798086 4.647801 31 C 5.629446 1.353377 4.066535 3.686296 3.640941 32 H 8.119889 6.895858 6.586701 4.777285 3.128542 33 H 6.814326 3.349474 4.911814 4.276160 2.131178 34 H 4.096430 4.772844 5.738935 0.975336 3.257628 35 H 2.848574 2.270417 6.260070 3.360389 4.100804 36 H 2.452801 7.281108 10.608282 6.034356 6.944783 37 H 4.431253 8.743149 11.326350 6.539543 7.350086 38 H 6.773555 10.807810 12.615169 7.933494 8.841745 39 H 7.113568 9.737416 9.679187 5.768151 7.525232 40 H 4.916634 7.373102 7.930640 3.620856 5.708288 41 H 6.570746 4.510230 2.584895 2.252396 3.714312 42 H 8.897621 4.499565 2.600822 5.991216 6.026564 43 H 7.399009 2.556740 4.507825 5.767679 5.383769 44 H 4.186831 2.354441 6.156818 3.363861 2.076950 45 H 3.596085 3.879582 6.731988 2.703398 2.047916 46 H 4.190848 4.590885 5.481780 2.663620 5.200140 47 H 3.444658 4.303921 6.591531 3.968023 5.958988 48 H 4.602742 3.369204 4.904950 3.383677 5.219726 6 7 8 9 10 6 N 0.000000 7 N 2.259572 0.000000 8 N 4.539647 6.488178 0.000000 9 N 9.239681 11.339993 7.622398 0.000000 10 C 1.320053 1.359860 5.821246 10.038899 0.000000 11 C 2.202204 1.323780 5.703151 11.379029 2.091158 12 C 2.441824 3.605412 3.401562 10.029093 3.480297 13 C 3.301801 4.378747 2.967363 9.977953 4.275586 14 C 4.639499 5.871658 2.477942 10.039231 5.734563 15 C 5.769226 6.876139 3.192034 10.391823 6.775032 16 C 4.794610 6.470406 1.303521 8.883506 6.051888 17 C 6.162312 8.149561 2.306021 7.757061 7.481645 18 C 5.367753 7.464023 1.380362 6.859599 6.672598 19 C 8.316567 10.469968 6.479359 1.160391 9.198840 20 C 5.750017 7.968115 2.464241 5.384865 6.979899 21 C 6.640695 8.890720 3.727020 4.829657 7.838247 22 C 7.352938 9.608909 4.871545 3.507404 8.447430 23 C 7.274234 9.485144 5.077978 2.594945 8.272808 24 C 6.471452 8.626084 4.248781 3.507759 7.462892 25 C 5.658401 7.827713 2.870315 4.829718 6.775565 26 C 3.984510 4.269765 4.420395 11.301412 4.581277 27 C 4.316243 4.320004 5.172894 11.447612 4.647076 28 C 5.376454 4.845928 6.522248 12.754718 5.454605 29 C 6.076172 5.306846 7.200906 13.855808 6.138095 30 C 5.847852 5.264564 6.684100 13.744444 6.090250 31 C 4.872248 4.765697 5.358808 12.533377 5.361874 32 H 2.100334 2.152801 6.454732 9.774566 1.081112 33 H 3.230170 2.151023 6.172163 12.306124 3.150406 34 H 3.290236 5.040814 1.899873 8.123388 4.415934 35 H 5.094212 6.089793 3.317001 10.928684 6.131373 36 H 7.039609 9.056090 3.349211 7.716187 8.350535 37 H 7.004057 9.214735 4.067409 5.632721 8.229426 38 H 8.171781 10.417550 5.827299 3.492858 9.239931 39 H 6.727527 8.767294 4.888344 3.493567 7.596790 40 H 5.263175 7.312651 2.530691 5.642291 6.347353 41 H 4.109216 4.403153 4.916322 10.632453 4.455005 42 H 7.011547 6.012581 8.273909 14.852982 6.944542 43 H 6.650696 5.944449 7.448196 14.664694 6.867517 44 H 3.264951 3.972849 4.091215 10.946854 4.130181 45 H 2.527079 4.199001 2.813997 9.194713 3.761543 46 H 5.694720 6.932357 3.012851 9.672164 6.684543 47 H 6.679844 7.871793 3.500460 10.602410 7.748034 48 H 6.074432 6.833746 4.192823 11.347196 6.930361 11 12 13 14 15 11 C 0.000000 12 C 2.523842 0.000000 13 C 3.348628 1.554565 0.000000 14 C 4.761244 2.551924 1.565136 0.000000 15 C 5.828554 3.922710 2.561488 1.535418 0.000000 16 C 5.475197 3.003956 2.529097 1.507951 2.489954 17 C 7.294002 4.840258 4.826573 3.919077 4.679590 18 C 6.742055 4.423682 4.271648 3.672036 4.364294 19 C 10.422438 8.958144 8.898623 8.910992 9.292083 20 C 7.458188 5.391746 5.276967 4.935667 5.505377 21 C 8.438603 6.414450 6.508862 6.140823 6.795137 22 C 9.313156 7.485468 7.570032 7.337723 7.913935 23 C 9.307988 7.672977 7.599543 7.530723 7.956718 24 C 8.431556 6.847054 6.581961 6.594885 6.898074 25 C 7.462861 5.662784 5.335716 5.235936 5.585419 26 C 3.215766 2.513466 1.525910 2.536940 2.974096 27 C 3.601594 3.567162 2.534418 3.632177 3.667774 28 C 4.231638 4.702357 3.806987 4.779091 4.654272 29 C 4.535988 5.067466 4.351887 5.130521 5.073821 30 C 4.232567 4.389193 3.849056 4.419882 4.591559 31 C 3.577521 3.114429 2.562157 3.116115 3.562570 32 H 3.135403 4.467091 5.202768 6.645045 7.635490 33 H 1.080212 2.854750 3.545427 4.812491 5.817058 34 H 4.394525 2.659171 1.921434 2.480395 3.108408 35 H 4.859064 2.730918 2.165890 1.091491 2.150702 36 H 8.225084 5.799899 5.886104 4.955313 5.677665 37 H 8.681848 6.565811 6.800552 6.306783 7.071114 38 H 10.145920 8.337831 8.526176 8.265486 8.891727 39 H 8.677667 7.304512 6.924028 7.069879 7.237312 40 H 6.919683 5.193193 4.633621 4.618069 4.811788 41 H 3.912630 3.808279 2.729223 3.878741 3.843310 42 H 5.359234 6.111992 5.434860 6.181737 6.039056 43 H 4.889015 5.074276 4.698557 5.092670 5.295296 44 H 2.735372 1.089569 2.193774 2.807063 4.212338 45 H 3.309301 1.089465 2.179448 2.768716 4.216529 46 H 6.036206 4.243948 2.793158 2.171596 1.092163 47 H 6.782090 4.715496 3.510879 2.169310 1.091959 48 H 5.764573 4.223864 2.819536 2.173803 1.092418 16 17 18 19 20 16 C 0.000000 17 C 2.432431 0.000000 18 C 2.227313 1.365779 0.000000 19 C 7.732617 6.610222 5.699215 0.000000 20 C 3.597616 2.536877 1.474808 4.224479 0.000000 21 C 4.716919 3.033486 2.503648 3.717999 1.401197 22 C 5.973002 4.410320 3.775350 2.452632 2.421082 23 C 6.315201 5.199976 4.264663 1.434559 2.789921 24 C 5.540542 4.939751 3.765745 2.451887 2.422157 25 C 4.158461 3.756866 2.487861 3.717150 1.401012 26 C 3.870788 6.257033 5.755022 10.251868 6.753034 27 C 4.878452 7.238968 6.543729 10.464594 7.346126 28 C 6.133783 8.533872 7.896760 11.793941 8.725158 29 C 6.587136 9.003449 8.551022 12.855327 9.532490 30 C 5.881073 8.239298 7.968639 12.691553 9.089721 31 C 4.537193 6.876650 6.616891 11.458578 7.764032 32 H 6.847084 8.101072 7.204365 9.028422 7.306642 33 H 5.727881 7.677595 7.260741 11.318144 8.127153 34 H 2.425411 4.164975 3.148894 7.063155 3.753575 35 H 2.119116 4.266857 4.328993 9.787113 5.699471 36 H 3.490830 1.079914 2.209330 6.609044 2.940163 37 H 4.823300 2.753503 2.730565 4.582836 2.162852 38 H 6.858013 5.074386 4.647442 2.677836 3.403264 39 H 6.181622 5.875446 4.633764 2.676769 3.404814 40 H 3.784810 4.025097 2.689654 4.589807 2.153178 41 H 4.896537 7.130619 6.261837 9.692506 6.875226 42 H 7.651508 10.070311 9.627042 13.869164 10.601744 43 H 6.528287 8.807508 8.676072 13.593630 9.873209 44 H 3.393737 5.169025 5.022498 9.858867 6.135012 45 H 2.625562 4.013158 3.600025 8.111908 4.518325 46 H 2.773034 4.797826 4.205879 8.609242 5.114002 47 H 2.700749 4.494243 4.423909 9.492595 5.627006 48 H 3.442722 5.713421 5.416794 10.263552 6.547782 21 22 23 24 25 21 C 0.000000 22 C 1.385568 0.000000 23 C 2.407154 1.400552 0.000000 24 C 2.792888 2.430671 1.399851 0.000000 25 C 2.417130 2.791207 2.405975 1.385925 0.000000 26 C 8.015340 9.048708 8.994342 7.896275 6.696161 27 C 8.666387 9.563481 9.308480 8.097599 7.026727 28 C 10.049132 10.944902 10.663747 9.430218 8.385158 29 C 10.821989 11.818083 11.661892 10.481379 9.353636 30 C 10.315575 11.413904 11.420903 10.333782 9.114118 31 C 8.964061 10.087924 10.157980 9.123720 7.870620 32 H 8.077548 8.522083 8.244662 7.486885 6.987098 33 H 9.136593 10.098051 10.150830 9.256290 8.204633 34 H 5.068935 5.960706 5.807886 4.708984 3.524079 35 H 6.791826 8.060168 8.383904 7.536851 6.165269 36 H 2.941826 4.261170 5.270591 5.282781 4.282115 37 H 1.084058 2.132486 3.384943 3.876751 3.404876 38 H 2.145548 1.083751 2.160492 3.412981 3.874941 39 H 3.876857 3.413218 2.159900 1.083974 2.146974 40 H 3.398836 3.874653 3.388725 2.140619 1.083467 41 H 8.211772 8.993340 8.607847 7.346130 6.378192 42 H 11.898213 12.882449 12.696623 11.495395 10.390432 43 H 11.054450 12.205312 12.293988 11.251170 9.998038 44 H 7.079133 8.230842 8.542716 7.785482 6.560703 45 H 5.434998 6.520338 6.811402 6.111306 4.941738 46 H 6.470976 7.462468 7.336516 6.181667 4.947790 47 H 6.828273 7.991041 8.139689 7.173549 5.854480 48 H 7.851598 8.956881 8.951117 7.841891 6.558118 26 27 28 29 30 26 C 0.000000 27 C 1.394163 0.000000 28 C 2.405849 1.385084 0.000000 29 C 2.826311 2.429492 1.385039 0.000000 30 C 2.443709 2.786069 2.380028 1.390186 0.000000 31 C 1.394697 2.378504 2.719434 2.394155 1.384643 32 H 5.549672 5.471300 6.244341 7.018499 7.082837 33 H 3.058526 3.556472 3.931682 3.912731 3.457724 34 H 3.193806 3.610511 4.994444 5.876530 5.631734 35 H 2.775407 4.063160 5.024188 5.080415 4.118007 36 H 7.312791 8.315390 9.605889 10.046847 9.239575 37 H 8.321809 9.114740 10.485718 11.145981 10.515077 38 H 10.022622 10.582290 11.965965 12.810645 12.361323 39 H 8.116330 8.132109 9.408516 10.550887 10.545583 40 H 5.886910 6.102879 7.437236 8.451995 8.302369 41 H 2.147432 1.081705 2.144996 3.402802 3.867644 42 H 3.909388 3.406183 2.149193 1.083234 2.161259 43 H 3.411025 3.868840 3.376110 2.161068 1.083235 44 H 2.763163 4.001922 4.939247 5.002761 4.077158 45 H 3.460575 4.464791 5.686660 6.123134 5.436747 46 H 3.301573 3.653522 4.725171 5.411209 5.176290 47 H 3.981978 4.728810 5.634849 5.933211 5.351964 48 H 2.629135 3.194411 3.924275 4.203297 3.780174 31 32 33 34 35 31 C 0.000000 32 H 6.397178 0.000000 33 H 2.994492 4.166015 0.000000 34 H 4.429915 5.052872 4.958820 0.000000 35 H 2.837168 7.115791 4.705943 3.474394 0.000000 36 H 7.878523 8.924213 8.613309 5.205314 5.211253 37 H 9.138961 8.534172 9.314807 5.594605 6.804580 38 H 11.019266 9.273218 10.935469 6.978188 8.924787 39 H 9.414351 7.531728 9.528755 5.004444 8.074549 40 H 7.118698 6.622211 7.621827 2.765685 5.631103 41 H 3.367331 5.132765 4.142644 3.175875 4.545280 42 H 3.386485 7.775088 4.674209 6.930704 6.088137 43 H 2.136637 7.879582 3.971802 6.552753 4.587841 44 H 2.840327 5.166367 2.695489 3.633155 2.539326 45 H 4.120397 4.611381 3.794387 2.537774 3.048351 46 H 4.198942 7.438482 6.180286 2.706793 3.060231 47 H 4.367449 8.609737 6.731230 3.919332 2.501474 48 H 2.985380 7.831771 5.593041 3.776513 2.472620 36 37 38 39 40 36 H 0.000000 37 H 2.336626 0.000000 38 H 4.724446 2.454356 0.000000 39 H 6.292488 4.960699 4.309309 0.000000 40 H 4.749521 4.301935 4.958395 2.468700 0.000000 41 H 8.206252 8.770411 10.033356 7.279667 5.412137 42 H 11.110085 12.228540 13.880223 11.522683 9.468338 43 H 9.760357 11.171884 13.122403 11.514081 9.225897 44 H 6.062730 7.087860 9.029124 8.303061 6.136004 45 H 4.918093 5.539566 7.329666 6.679711 4.647669 46 H 5.806442 6.903796 8.486988 6.405944 4.065993 47 H 5.383304 7.011511 8.921024 7.588319 5.189756 48 H 6.709418 8.129886 9.944993 8.105058 5.720170 41 42 43 44 45 41 H 0.000000 42 H 4.288483 0.000000 43 H 4.950513 2.515656 0.000000 44 H 4.483934 5.999541 4.559002 0.000000 45 H 4.533513 7.178342 6.096680 1.769061 0.000000 46 H 3.520869 6.366355 6.002912 4.768508 4.453760 47 H 4.921996 6.847915 5.918638 4.888024 4.872417 48 H 3.586582 5.103399 4.465033 4.386917 4.754255 46 47 48 46 H 0.000000 47 H 1.775441 0.000000 48 H 1.775988 1.770090 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2298269 0.0726379 0.0653780 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.7937230029 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3122.7513248782 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-13308.chk" B after Tr= -0.039612 -0.002713 -0.000068 Rot= 0.999999 -0.000197 -0.000643 0.001051 Ang= -0.14 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40605123. Iteration 1 A*A^-1 deviation from unit magnitude is 6.00D-15 for 3659. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 3583 3433. Iteration 1 A^-1*A deviation from unit magnitude is 6.22D-15 for 3678. Iteration 1 A^-1*A deviation from orthogonality is 2.49D-15 for 3678 3565. Error on total polarization charges = 0.01037 SCF Done: E(RwB97XD) = -1794.99712097 A.U. after 11 cycles NFock= 11 Conv=0.80D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000423032 0.000909905 -0.000243885 2 9 -0.000785901 0.000428793 0.000331892 3 9 -0.001484671 0.000442636 0.000672869 4 8 -0.002362327 0.000793912 0.000085237 5 7 -0.000327569 -0.001507434 0.001322674 6 7 -0.000277104 -0.001083004 0.000657540 7 7 -0.001441633 -0.000270032 -0.000572539 8 7 -0.000538741 0.001039581 0.000724372 9 7 -0.000706370 0.000634307 -0.000759800 10 6 -0.001795204 0.000266929 -0.001027362 11 6 0.002265487 0.001558145 0.000233433 12 6 0.001655978 -0.000189090 -0.000259724 13 6 0.000967329 -0.000231622 0.000153207 14 6 0.000676806 0.000130988 0.000293046 15 6 -0.000097915 -0.000363891 0.000286264 16 6 0.000333113 -0.000668773 -0.000689277 17 6 0.000012996 -0.000220941 -0.000156630 18 6 0.000558176 -0.000079462 -0.000125188 19 6 0.001038472 -0.001109361 0.001323949 20 6 0.000407388 -0.000036856 0.000106241 21 6 0.000550234 -0.000404575 -0.000897189 22 6 0.000379196 -0.000041280 -0.001114463 23 6 0.000172023 0.000121540 0.000088837 24 6 -0.001131130 0.000406411 0.000735735 25 6 -0.000705701 0.000210640 0.000239558 26 6 0.000208368 0.000076453 -0.000650879 27 6 -0.000226773 -0.000022763 0.000300767 28 6 0.001455144 -0.000303734 -0.000850365 29 6 0.000100689 -0.000167583 -0.000046264 30 6 0.000056753 -0.000137532 0.000247237 31 6 0.000775235 0.000488652 -0.000255571 32 1 -0.000224246 -0.000042313 -0.000128030 33 1 0.000142768 -0.000058569 -0.000425004 34 1 0.001231436 -0.000778459 -0.000549919 35 1 -0.000216971 0.000351803 -0.000074490 36 1 0.000109830 -0.000112143 -0.000098688 37 1 -0.000184687 0.000268591 -0.000127022 38 1 0.000399922 -0.000158211 0.000084132 39 1 0.000069090 -0.000016522 0.000352859 40 1 -0.000283613 0.000287562 -0.000145766 41 1 -0.000015302 0.000195436 0.000214106 42 1 0.000187528 -0.000091098 0.000075107 43 1 -0.000178291 0.000019766 0.000099684 44 1 -0.000308984 0.000307577 -0.000574085 45 1 -0.000056668 -0.000372962 0.000823466 46 1 0.000172613 0.000191330 -0.000011613 47 1 -0.000150728 -0.000368590 0.000070569 48 1 -0.000003013 -0.000294154 0.000260971 ------------------------------------------------------------------- Cartesian Forces: Max 0.002362327 RMS 0.000647179 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.002692864 RMS 0.000509942 Search for a local minimum. Step number 4 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -1.27D-04 DEPred=-3.72D-04 R= 3.41D-01 Trust test= 3.41D-01 RLast= 2.67D-01 DXMaxT set to 1.50D-01 ITU= 0 -1 0 0 Eigenvalues --- 0.00251 0.00298 0.00428 0.00591 0.00773 Eigenvalues --- 0.01078 0.01104 0.01253 0.01488 0.01558 Eigenvalues --- 0.01642 0.01696 0.01749 0.01797 0.01807 Eigenvalues --- 0.02033 0.02107 0.02114 0.02157 0.02163 Eigenvalues --- 0.02191 0.02191 0.02203 0.02211 0.02217 Eigenvalues --- 0.02220 0.02227 0.02242 0.02251 0.02260 Eigenvalues --- 0.02266 0.02272 0.02281 0.02372 0.02465 Eigenvalues --- 0.02500 0.02530 0.02566 0.04204 0.04500 Eigenvalues --- 0.04932 0.05372 0.05466 0.05562 0.05630 Eigenvalues --- 0.05877 0.06655 0.07289 0.09495 0.12546 Eigenvalues --- 0.15544 0.15997 0.15998 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16002 0.16048 0.16351 0.16649 Eigenvalues --- 0.17632 0.18792 0.20431 0.21970 0.22150 Eigenvalues --- 0.22346 0.22722 0.23269 0.23518 0.23720 Eigenvalues --- 0.23738 0.24403 0.24626 0.24892 0.24994 Eigenvalues --- 0.24995 0.24999 0.25000 0.25000 0.25164 Eigenvalues --- 0.26275 0.27277 0.28342 0.28965 0.29030 Eigenvalues --- 0.30641 0.31129 0.33018 0.34324 0.34502 Eigenvalues --- 0.34544 0.34626 0.34780 0.34838 0.35177 Eigenvalues --- 0.35404 0.35494 0.35506 0.35556 0.35570 Eigenvalues --- 0.35612 0.35749 0.35850 0.35979 0.36043 Eigenvalues --- 0.36367 0.39517 0.40278 0.41981 0.42611 Eigenvalues --- 0.43143 0.43220 0.44419 0.45837 0.46589 Eigenvalues --- 0.46796 0.46814 0.46981 0.47161 0.47605 Eigenvalues --- 0.47946 0.48174 0.48396 0.49929 0.51882 Eigenvalues --- 0.52224 0.53688 0.54040 0.56272 0.59750 Eigenvalues --- 0.63109 0.64269 1.28438 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 1 RFO step: Lambda=-1.36416727D-04. DidBck=T Rises=F RFO-DIIS coefs: 0.36864 0.25965 0.26417 0.10753 Iteration 1 RMS(Cart)= 0.06030601 RMS(Int)= 0.00045201 Iteration 2 RMS(Cart)= 0.00114100 RMS(Int)= 0.00000640 Iteration 3 RMS(Cart)= 0.00000030 RMS(Int)= 0.00000640 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27506 0.00004 0.00264 -0.00249 0.00015 3.27521 R2 3.24485 0.00043 0.00105 -0.00026 0.00079 3.24564 R3 2.55751 0.00093 0.00184 -0.00092 0.00092 2.55843 R4 2.54574 -0.00168 -0.00415 0.00245 -0.00170 2.54405 R5 2.65834 -0.00102 -0.00381 0.00246 -0.00135 2.65698 R6 1.84312 -0.00037 -0.00293 0.00223 -0.00069 1.84242 R7 2.55693 -0.00108 -0.00016 -0.00089 -0.00105 2.55588 R8 2.53722 0.00125 0.00238 -0.00091 0.00147 2.53869 R9 2.74110 -0.00201 -0.00401 0.00150 -0.00251 2.73859 R10 2.49454 -0.00003 -0.00034 0.00025 -0.00008 2.49446 R11 2.56976 -0.00025 -0.00017 -0.00012 -0.00028 2.56948 R12 2.50158 -0.00261 -0.00285 0.00041 -0.00244 2.49914 R13 2.46330 -0.00056 -0.00149 0.00097 -0.00053 2.46277 R14 2.60851 -0.00072 -0.00057 -0.00011 -0.00068 2.60783 R15 2.19282 -0.00120 -0.00061 0.00014 -0.00047 2.19235 R16 2.04301 -0.00026 -0.00020 -0.00023 -0.00043 2.04257 R17 2.04131 0.00019 0.00036 -0.00014 0.00022 2.04153 R18 2.93770 -0.00107 -0.00058 -0.00074 -0.00131 2.93639 R19 2.05899 0.00056 0.00069 0.00024 0.00093 2.05992 R20 2.05879 0.00090 0.00087 -0.00002 0.00085 2.05964 R21 2.95768 -0.00072 -0.00155 0.00080 -0.00075 2.95693 R22 2.88355 0.00015 0.00117 -0.00131 -0.00014 2.88341 R23 2.90152 0.00028 -0.00015 0.00046 0.00031 2.90183 R24 2.84961 -0.00099 -0.00165 0.00025 -0.00140 2.84821 R25 2.06262 0.00039 0.00076 -0.00041 0.00035 2.06297 R26 2.06389 0.00002 -0.00022 0.00013 -0.00009 2.06379 R27 2.06350 0.00033 0.00030 0.00016 0.00046 2.06397 R28 2.06437 -0.00034 0.00000 -0.00030 -0.00030 2.06407 R29 2.58095 0.00013 0.00017 -0.00002 0.00016 2.58110 R30 2.04074 -0.00011 -0.00009 -0.00008 -0.00017 2.04057 R31 2.78698 -0.00013 -0.00024 0.00018 -0.00006 2.78693 R32 2.71092 0.00076 0.00075 0.00017 0.00092 2.71184 R33 2.64788 -0.00095 -0.00088 -0.00013 -0.00101 2.64687 R34 2.64753 -0.00123 -0.00093 -0.00035 -0.00128 2.64625 R35 2.61834 0.00026 -0.00024 0.00049 0.00025 2.61859 R36 2.04857 0.00021 0.00044 -0.00014 0.00030 2.04887 R37 2.64666 -0.00098 -0.00055 -0.00050 -0.00106 2.64560 R38 2.04799 0.00002 0.00023 -0.00019 0.00004 2.04803 R39 2.64533 -0.00067 -0.00061 -0.00013 -0.00074 2.64459 R40 2.61902 0.00039 -0.00013 0.00051 0.00038 2.61940 R41 2.04841 -0.00007 0.00016 -0.00025 -0.00009 2.04833 R42 2.04746 0.00011 0.00012 -0.00002 0.00010 2.04756 R43 2.63459 -0.00044 -0.00018 -0.00029 -0.00047 2.63412 R44 2.63559 0.00022 -0.00007 0.00035 0.00027 2.63587 R45 2.61743 0.00001 0.00056 -0.00057 -0.00001 2.61742 R46 2.04413 -0.00003 -0.00012 0.00013 0.00001 2.04414 R47 2.61735 -0.00024 0.00038 -0.00056 -0.00019 2.61716 R48 2.62707 0.00025 -0.00010 0.00034 0.00023 2.62730 R49 2.04702 -0.00007 0.00003 -0.00013 -0.00009 2.04692 R50 2.61660 -0.00026 -0.00034 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-0.00012 0.00006 D98 -3.13338 -0.00004 -0.00118 0.00034 -0.00084 -3.13422 D99 3.13754 0.00001 0.00041 0.00000 0.00042 3.13795 D100 0.00399 -0.00002 -0.00064 0.00033 -0.00031 0.00368 D101 -3.11142 0.00003 0.00178 0.00076 0.00254 -3.10888 D102 0.02883 0.00000 -0.00154 0.00348 0.00194 0.03077 D103 0.00606 -0.00017 -0.00159 -0.00352 -0.00511 0.00095 D104 -3.13688 -0.00020 -0.00491 -0.00080 -0.00571 3.14060 D105 -0.01834 -0.00005 -0.00399 0.00321 -0.00078 -0.01912 D106 3.11051 -0.00003 -0.00253 -0.00013 -0.00267 3.10784 D107 -3.13525 0.00017 -0.00052 0.00763 0.00710 -3.12814 D108 -0.00639 0.00019 0.00093 0.00428 0.00521 -0.00118 D109 3.13688 0.00008 0.00121 0.00101 0.00223 3.13911 D110 -0.00209 0.00005 0.00137 0.00037 0.00174 -0.00035 D111 -0.00336 0.00011 0.00456 -0.00173 0.00283 -0.00053 D112 3.14085 0.00008 0.00472 -0.00238 0.00234 -3.13999 D113 -3.14093 0.00004 -0.00023 0.00161 0.00138 -3.13954 D114 0.00171 -0.00004 -0.00080 -0.00014 -0.00093 0.00077 D115 -0.00197 0.00008 -0.00038 0.00226 0.00188 -0.00009 D116 3.14067 0.00000 -0.00095 0.00051 -0.00044 3.14023 D117 0.00178 -0.00006 -0.00031 -0.00157 -0.00188 -0.00010 D118 -3.14139 -0.00007 0.00041 -0.00299 -0.00258 3.13922 D119 -3.14086 0.00001 0.00027 0.00019 0.00045 -3.14041 D120 -0.00085 0.00001 0.00098 -0.00123 -0.00024 -0.00109 D121 3.13154 -0.00005 0.00146 -0.00503 -0.00357 3.12798 D122 0.00249 -0.00007 0.00002 -0.00174 -0.00172 0.00076 D123 -0.00850 -0.00005 0.00076 -0.00364 -0.00288 -0.01139 D124 -3.13756 -0.00007 -0.00069 -0.00035 -0.00104 -3.13860 Item Value Threshold Converged? Maximum Force 0.002693 0.000002 NO RMS Force 0.000510 0.000001 NO Maximum Displacement 0.245088 0.000006 NO RMS Displacement 0.060514 0.000004 NO Predicted change in Energy=-2.177838D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995936 7.897384 6.664966 2 9 0 -1.983875 10.852947 2.860415 3 9 0 2.384524 9.449604 -0.024167 4 8 0 1.081981 8.390821 4.458641 5 7 0 1.125838 11.166687 5.080902 6 7 0 2.165892 10.900079 5.903401 7 7 0 2.704499 12.549559 4.452244 8 7 0 -0.506852 7.357762 6.490229 9 7 0 3.791841 4.312082 11.999072 10 6 0 3.082722 11.754124 5.488121 11 6 0 1.466533 12.143971 4.224387 12 6 0 -0.096032 10.390162 5.145903 13 6 0 -0.059667 9.166091 4.189430 14 6 0 -1.360286 8.315392 4.371403 15 6 0 -1.375331 7.103143 3.428941 16 6 0 -1.495214 7.851733 5.799161 17 6 0 -2.215830 7.205883 8.029934 18 6 0 -0.892595 6.995431 7.764722 19 6 0 2.994638 4.766282 11.289070 20 6 0 0.107246 6.424570 8.686353 21 6 0 -0.121105 6.388160 10.067796 22 6 0 0.819971 5.841389 10.925455 23 6 0 2.014146 5.328613 10.404888 24 6 0 2.258499 5.366221 9.027440 25 6 0 1.307562 5.911740 8.179221 26 6 0 0.061504 9.655088 2.749160 27 6 0 1.174877 9.314453 1.982758 28 6 0 1.296056 9.794331 0.689129 29 6 0 0.344064 10.614028 0.106145 30 6 0 -0.771686 10.960945 0.859612 31 6 0 -0.891640 10.480369 2.152492 32 1 0 4.057020 11.809573 5.952855 33 1 0 0.790349 12.528340 3.474619 34 1 0 0.912569 7.933587 5.302917 35 1 0 -2.215005 8.953707 4.139524 36 1 0 -2.769360 6.981729 8.929587 37 1 0 -1.032241 6.802892 10.484148 38 1 0 0.636760 5.818691 11.993388 39 1 0 3.183790 4.968155 8.627092 40 1 0 1.490065 5.936458 7.111468 41 1 0 1.941182 8.677288 2.403347 42 1 0 0.472442 10.971860 -0.908135 43 1 0 -1.547006 11.600861 0.455960 44 1 0 -0.939267 11.039849 4.911176 45 1 0 -0.194319 10.050578 6.176891 46 1 0 -0.500032 6.474701 3.606769 47 1 0 -2.275334 6.506985 3.594771 48 1 0 -1.367318 7.428708 2.386359 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.922827 0.000000 3 F 8.723716 5.419695 0.000000 4 O 4.662698 4.244510 4.786774 0.000000 5 N 5.494236 3.833968 5.531219 2.845094 0.000000 6 N 6.020019 5.146120 6.106369 3.091693 1.352515 7 N 7.683347 5.233858 5.454390 4.464046 2.190825 8 N 2.552892 5.251044 7.427867 2.778300 4.377190 9 N 9.347780 12.635539 13.150396 8.990970 10.097240 10 C 7.294483 5.778181 6.015281 4.046554 2.083340 11 C 6.625976 3.928419 5.113954 3.780065 1.343419 12 C 4.114722 3.000263 5.810975 2.420208 1.449201 13 C 4.044696 2.883459 4.879431 1.406015 2.490488 14 C 2.847896 3.018465 5.884817 2.444988 3.848907 15 C 3.705271 3.841168 5.618393 2.959186 5.049477 16 C 1.733167 4.228746 7.177513 2.954580 4.286575 17 C 1.717520 6.330782 9.542855 5.003376 5.962509 18 C 2.539099 6.334315 8.799389 4.095880 5.355029 19 C 8.189817 11.527155 12.259488 7.965569 9.110375 20 C 3.985589 7.610838 9.497893 4.763381 6.043549 21 C 4.703367 8.680470 10.839664 6.076239 7.018426 22 C 6.077831 9.900613 11.634485 6.956144 7.912721 23 C 6.759181 10.169637 11.219846 6.753067 7.950914 24 C 6.292627 9.280846 9.930835 5.604135 7.106581 25 C 4.975524 7.971121 8.998438 4.476543 6.103038 26 C 5.269820 2.372935 3.623532 2.358404 2.975695 27 C 6.428595 3.621458 2.347181 2.644186 3.609940 28 C 7.598041 4.073463 1.346251 4.028013 4.604346 29 C 7.845628 3.614192 2.352944 4.942812 5.066045 30 C 6.930716 2.341854 3.609277 4.795271 4.632732 31 C 5.609126 1.353864 4.066149 3.685066 3.621717 32 H 8.096698 6.853520 6.640142 4.771938 3.124969 33 H 6.779382 3.298562 4.925598 4.262911 2.132322 34 H 4.139191 4.783081 5.730862 0.974969 3.247724 35 H 2.846669 2.301446 6.223978 3.359880 4.116395 36 H 2.453216 7.241420 10.621800 6.066937 6.891939 37 H 4.431722 8.685036 11.362396 6.580136 7.272901 38 H 6.775657 10.752797 12.675165 7.974113 8.753441 39 H 7.114726 9.725744 9.775811 5.788629 7.431853 40 H 4.916177 7.369638 8.003719 3.637021 5.622380 41 H 6.568468 4.510928 2.585700 2.246002 3.745823 42 H 8.878846 4.499956 2.598985 5.986283 6.027723 43 H 7.373391 2.555707 4.507256 5.765187 5.359355 44 H 4.144966 2.309061 6.159065 3.362674 2.075947 45 H 3.567004 3.852963 6.742753 2.708527 2.046878 46 H 4.195966 4.682721 5.509483 2.626780 5.179890 47 H 3.446530 4.417195 6.593178 3.945463 5.957297 48 H 4.602014 3.511450 4.896016 3.349490 5.239168 6 7 8 9 10 6 N 0.000000 7 N 2.262021 0.000000 8 N 4.476152 6.435908 0.000000 9 N 9.121547 11.224658 7.622485 0.000000 10 C 1.320010 1.359710 5.763442 9.913592 0.000000 11 C 2.203511 1.322490 5.651202 11.277911 2.088319 12 C 2.439286 3.603766 3.342369 9.951107 3.475915 13 C 3.301140 4.376933 2.960355 9.969254 4.273070 14 C 4.632662 5.870024 2.476858 10.037541 5.728198 15 C 5.751516 6.881542 3.192267 10.389265 6.763585 16 C 4.765184 6.443705 1.303243 8.883748 6.023529 17 C 6.112996 8.097183 2.305290 7.760171 7.431148 18 C 5.297654 7.399995 1.380005 6.861051 6.605393 19 C 8.204615 10.363675 6.481132 1.160144 9.082329 20 C 5.658006 7.885993 2.463925 5.386367 6.891030 21 C 6.552095 8.802346 3.726649 4.832295 7.747999 22 C 7.254163 9.510702 4.871456 3.510476 8.345363 23 C 7.164332 9.383636 5.079118 2.595179 8.161106 24 C 6.355453 8.528287 4.248629 3.506129 7.349246 25 C 5.549739 7.739666 2.869803 4.829266 6.672830 26 C 3.990951 4.273626 4.426775 11.314769 4.586460 27 C 4.343704 4.347875 5.193664 11.497771 4.677546 28 C 5.400734 4.871964 6.545235 12.814008 5.483000 29 C 6.083507 5.310981 7.216914 13.894006 6.145383 30 C 5.837197 5.245432 6.690060 13.752116 6.075252 31 C 4.857363 4.743693 5.358609 12.527485 5.342698 32 H 2.099045 2.151447 6.398150 9.635322 1.080883 33 H 3.231460 2.149458 6.124664 12.214014 3.147789 34 H 3.275893 5.024127 1.938051 8.139041 4.397768 35 H 5.108022 6.101596 3.315213 10.927002 6.142228 36 H 6.990564 9.000581 3.348255 7.719981 8.298573 37 H 6.928076 9.130787 4.066362 5.636568 8.149105 38 H 8.077542 10.317411 5.827637 3.496347 9.139507 39 H 6.606235 8.668147 4.888481 3.488610 7.477482 40 H 5.153028 7.230451 2.528581 5.641404 6.246362 41 H 4.152309 4.446922 4.943341 10.703172 4.503983 42 H 7.019256 6.017049 8.291954 14.898558 6.952524 43 H 6.629579 5.911481 7.449712 14.658547 6.839628 44 H 3.262830 3.970752 4.029658 10.857462 4.125464 45 H 2.523301 4.197912 2.728940 9.094921 3.757057 46 H 5.653817 6.920098 3.015657 9.670980 6.651911 47 H 6.659845 7.876973 3.497860 10.595305 7.734727 48 H 6.074831 6.860808 4.193707 11.346123 6.937796 11 12 13 14 15 11 C 0.000000 12 C 2.523222 0.000000 13 C 3.346383 1.553870 0.000000 14 C 4.761359 2.550070 1.564740 0.000000 15 C 5.841137 3.922889 2.562239 1.535581 0.000000 16 C 5.447492 2.971208 2.525780 1.507208 2.488514 17 C 7.240629 4.790700 4.820884 3.917628 4.678261 18 C 6.678842 4.360839 4.264768 3.670918 4.363901 19 C 10.328366 8.883623 8.893367 8.911546 9.291887 20 C 7.380268 5.319965 5.269356 4.934333 5.504442 21 C 8.354363 6.343632 6.501989 6.139925 6.794018 22 C 9.221980 7.411722 7.563164 7.336880 7.912591 23 C 9.216702 7.597964 7.593344 7.530643 7.956215 24 C 8.344725 6.771272 6.574135 6.593322 6.896725 25 C 7.382864 5.588144 5.327152 5.233968 5.584130 26 C 3.216355 2.511878 1.525837 2.539281 3.006497 27 C 3.621621 3.574611 2.532886 3.623644 3.672179 28 C 4.248284 4.706991 3.805887 4.775202 4.678181 29 C 4.534377 5.063888 4.351176 5.136240 5.130654 30 C 4.210805 4.376596 3.849176 4.435998 4.674235 31 C 3.552647 3.098652 2.562932 3.135334 3.642655 32 H 3.132100 4.462482 5.200460 6.637582 7.617813 33 H 1.080331 2.854937 3.540932 4.814393 5.841662 34 H 4.381488 2.660205 1.924621 2.485833 3.071793 35 H 4.872239 2.750682 2.166352 1.091677 2.152805 36 H 8.168871 5.751553 5.880728 4.953906 5.675841 37 H 8.599745 6.499373 6.793680 6.305626 7.069923 38 H 10.052616 8.265796 8.520086 8.265371 8.890899 39 H 8.592155 7.230081 6.916324 7.068487 7.236335 40 H 6.846095 5.120022 4.622824 4.614301 4.809642 41 H 3.944537 3.821752 2.726246 3.860558 3.811697 42 H 5.357690 6.108430 5.434069 6.187830 6.098481 43 H 4.855659 5.056351 4.698838 5.114672 5.394215 44 H 2.734710 1.090062 2.192164 2.809141 4.229045 45 H 3.309532 1.089915 2.179553 2.762270 4.199213 46 H 6.032368 4.226463 2.788727 2.170909 1.092113 47 H 6.795116 4.715340 3.511929 2.170439 1.092204 48 H 5.800238 4.242813 2.824804 2.174088 1.092261 16 17 18 19 20 16 C 0.000000 17 C 2.431617 0.000000 18 C 2.227068 1.365862 0.000000 19 C 7.734202 6.612306 5.700939 0.000000 20 C 3.597298 2.537325 1.474777 4.226238 0.000000 21 C 4.717146 3.034704 2.503622 3.718851 1.400662 22 C 5.973312 4.411573 3.775570 2.453007 2.421086 23 C 6.316207 5.201658 4.265901 1.435046 2.791192 24 C 5.539849 4.939534 3.765392 2.452915 2.421639 25 C 4.157380 3.756512 2.487345 3.718798 1.400334 26 C 3.870138 6.250715 5.756730 10.268094 6.759335 27 C 4.881994 7.246468 6.563795 10.516882 7.377631 28 C 6.138184 8.539369 7.917578 11.854333 8.759232 29 C 6.589662 8.997496 8.560220 12.894940 9.551315 30 C 5.881312 8.221895 7.963696 12.701678 9.088954 31 C 4.535661 6.857118 6.606203 11.455610 7.754909 32 H 6.820222 8.053376 7.138453 8.900100 7.216023 33 H 5.700696 7.623421 7.200719 11.232723 8.055111 34 H 2.459752 4.213438 3.193625 7.085256 3.791216 35 H 2.118216 4.264994 4.327317 9.787283 5.697634 36 H 3.489975 1.079823 2.208924 6.610524 2.940145 37 H 4.823227 2.754351 2.729808 4.583823 2.161857 38 H 6.859083 5.076469 4.648146 2.676418 3.403521 39 H 6.181044 5.875366 4.633621 2.676313 3.404377 40 H 3.781841 4.023516 2.687980 4.591885 2.151908 41 H 4.901215 7.148725 6.293113 9.765337 6.922010 42 H 7.654716 10.064714 9.638141 13.915548 10.623814 43 H 6.527514 8.782268 8.663500 13.590226 9.862551 44 H 3.355841 5.104464 4.949971 9.772961 6.053754 45 H 2.582620 3.951273 3.513220 8.014212 4.419985 46 H 2.773660 4.800311 4.208781 8.610991 5.116002 47 H 2.697456 4.490286 4.420298 9.487090 5.622071 48 H 3.441297 5.711353 5.416629 10.265155 6.547713 21 22 23 24 25 21 C 0.000000 22 C 1.385699 0.000000 23 C 2.407399 1.399994 0.000000 24 C 2.790916 2.428499 1.399459 0.000000 25 C 2.415529 2.790071 2.406844 1.386128 0.000000 26 C 8.016770 9.053805 9.007851 7.914416 6.711995 27 C 8.695435 9.599998 9.355403 8.148025 7.070516 28 C 10.078181 10.983387 10.717009 9.490095 8.436594 29 C 10.830920 11.834781 11.695679 10.525875 9.392252 30 C 10.301663 11.404579 11.427875 10.353568 9.132054 31 C 8.943821 10.070483 10.153139 9.129228 7.875933 32 H 7.986312 8.415727 8.123841 7.362373 6.877547 33 H 9.055525 10.011551 10.067889 9.180699 8.135120 34 H 5.114772 5.999900 5.833479 4.719637 3.537938 35 H 6.790497 8.058937 8.383425 7.534854 6.162888 36 H 2.942974 4.262295 5.271740 5.281933 4.281264 37 H 1.084214 2.133056 3.385300 3.874918 3.403163 38 H 2.146290 1.083772 2.158865 3.410515 3.873823 39 H 3.874838 3.410667 2.158369 1.083927 2.147364 40 H 3.397025 3.873573 3.389802 2.141638 1.083520 41 H 8.260563 9.051285 8.674308 7.412319 6.435095 42 H 11.909394 12.902572 12.736074 11.546811 10.434667 43 H 11.026914 12.181315 12.288372 11.261566 10.008167 44 H 6.992733 8.141895 8.457052 7.704504 6.482734 45 H 5.343950 6.426112 6.711947 6.007091 4.836832 46 H 6.472708 7.463690 7.338191 6.182387 4.948903 47 H 6.823113 7.985165 8.134242 7.167348 5.848815 48 H 7.851131 8.956560 8.952179 7.842472 6.558461 26 27 28 29 30 26 C 0.000000 27 C 1.393916 0.000000 28 C 2.405667 1.385079 0.000000 29 C 2.825762 2.429161 1.384941 0.000000 30 C 2.443329 2.785947 2.380254 1.390310 0.000000 31 C 1.394842 2.378794 2.719943 2.394235 1.384514 32 H 5.556043 5.504002 6.276220 7.028470 7.069490 33 H 3.051735 3.564068 3.935670 3.900049 3.425630 34 H 3.195239 3.605419 4.989636 5.874896 5.634232 35 H 2.758178 4.033990 4.993939 5.057040 4.107310 36 H 7.304679 8.322081 9.609552 10.036939 9.216797 37 H 8.316330 9.135258 10.502955 11.141002 10.487563 38 H 10.025199 10.617091 12.001111 12.821368 12.344531 39 H 8.140399 8.189824 9.479809 10.608792 10.577952 40 H 5.907514 6.149297 7.494482 8.501031 8.333467 41 H 2.146827 1.081710 2.145348 3.402776 3.867539 42 H 3.908780 3.405536 2.148526 1.083184 2.161691 43 H 3.410587 3.868775 3.376524 2.161562 1.083304 44 H 2.755617 4.002778 4.936969 4.991652 4.055796 45 H 3.459943 4.472956 5.692312 6.120563 5.425456 46 H 3.341509 3.675176 4.770587 5.486428 5.267547 47 H 4.010789 4.731217 5.657228 5.991624 5.438733 48 H 2.670192 3.190875 3.945925 4.274865 3.893897 31 32 33 34 35 31 C 0.000000 32 H 6.379559 0.000000 33 H 2.961637 4.162862 0.000000 34 H 4.434687 5.033215 4.946652 0.000000 35 H 2.833777 7.126180 4.717230 3.489391 0.000000 36 H 7.854638 8.875161 8.555296 5.255033 5.209675 37 H 9.108243 8.455771 9.232339 5.648532 6.802881 38 H 10.995930 9.169345 10.844925 7.022197 8.924352 39 H 9.429426 7.397235 9.456899 5.000237 8.072787 40 H 7.135200 6.513457 7.561030 2.755518 5.627058 41 H 3.367329 5.185266 4.159644 3.165224 4.512717 42 H 3.386698 7.786151 4.661784 6.928346 6.064172 43 H 2.136171 7.852676 3.928836 6.556783 4.585007 44 H 2.815249 5.161440 2.696456 3.637529 2.564165 45 H 4.106917 4.606316 3.796202 2.543754 3.071997 46 H 4.279446 7.398088 6.191050 2.645886 3.061116 47 H 4.447759 8.589337 6.757926 3.887890 2.507358 48 H 3.097354 7.831687 5.643234 3.736188 2.473416 36 37 38 39 40 36 H 0.000000 37 H 2.337996 0.000000 38 H 4.726646 2.456017 0.000000 39 H 6.291739 4.958813 4.306126 0.000000 40 H 4.747721 4.299733 4.957332 2.470513 0.000000 41 H 8.225323 8.812148 10.091679 7.350969 5.466448 42 H 11.100054 12.224094 13.893576 11.589497 9.523909 43 H 9.727944 11.128793 13.088719 11.538658 9.252299 44 H 5.997099 7.001318 8.938796 8.226366 6.065272 45 H 4.860658 5.459124 7.240938 6.576179 4.542748 46 H 5.808557 6.905744 8.488700 6.406550 4.066092 47 H 5.378634 7.006879 8.915761 7.582499 5.183713 48 H 6.706664 8.128844 9.945023 8.106396 5.719973 41 42 43 44 45 41 H 0.000000 42 H 4.288143 0.000000 43 H 4.950459 2.516857 0.000000 44 H 4.490867 5.988484 4.531339 0.000000 45 H 4.548178 7.175718 6.079654 1.770773 0.000000 46 H 3.501306 6.446278 6.107476 4.768122 4.414282 47 H 4.889654 6.910973 6.027451 4.905594 4.853351 48 H 3.536299 5.176131 4.600608 4.426993 4.755866 46 47 48 46 H 0.000000 47 H 1.775636 0.000000 48 H 1.775306 1.770403 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2321021 0.0728494 0.0654092 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3125.0945546602 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3125.0521308257 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-13308.chk" B after Tr= -0.013617 0.001276 0.005444 Rot= 1.000000 0.000241 -0.000221 0.000148 Ang= 0.04 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40494828. Iteration 1 A*A^-1 deviation from unit magnitude is 7.44D-15 for 3673. Iteration 1 A*A^-1 deviation from orthogonality is 2.29D-15 for 3674 3673. Iteration 1 A^-1*A deviation from unit magnitude is 7.66D-15 for 3673. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 3674 3673. Error on total polarization charges = 0.01037 SCF Done: E(RwB97XD) = -1794.99729355 A.U. after 11 cycles NFock= 11 Conv=0.48D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000277809 0.000114158 -0.000161873 2 9 -0.000759817 -0.000265630 0.000167769 3 9 -0.000865579 0.000290616 0.000433434 4 8 -0.001588712 -0.000557765 0.001089153 5 7 -0.000911698 -0.001237185 0.000320009 6 7 -0.000057048 0.000170816 -0.000214990 7 7 -0.000794169 -0.000565869 0.000130950 8 7 0.000021257 0.000195373 -0.000561582 9 7 -0.000609566 0.000224175 -0.000242356 10 6 0.000257709 0.000206283 -0.000119239 11 6 0.000814305 0.000831078 0.000124474 12 6 0.000811695 0.000241680 0.000275444 13 6 0.000394125 0.000015720 0.000319101 14 6 0.000592958 0.000170955 0.000058949 15 6 0.000015502 -0.000005984 0.000086784 16 6 0.000423968 -0.000278478 0.000086368 17 6 -0.000034345 0.000180741 0.000161172 18 6 0.000258769 -0.000147743 -0.000313646 19 6 0.000983368 -0.000363796 0.000303032 20 6 0.000145795 -0.000023935 0.000056144 21 6 0.000294754 -0.000205221 -0.000342286 22 6 0.000043879 0.000030529 -0.000634914 23 6 -0.000084011 -0.000037083 0.000266837 24 6 -0.000599617 0.000210876 0.000273849 25 6 -0.000213675 0.000054839 0.000144202 26 6 0.000148833 0.000009693 -0.000308780 27 6 -0.000173674 -0.000226686 -0.000067465 28 6 0.000863716 -0.000253458 -0.000639523 29 6 0.000028094 -0.000006832 0.000027051 30 6 0.000045218 -0.000075557 0.000097954 31 6 0.000403217 0.000016383 -0.000249667 32 1 -0.000006375 0.000014910 -0.000017167 33 1 0.000052318 -0.000047366 -0.000202557 34 1 0.000375511 0.000576543 -0.000423411 35 1 -0.000231831 0.000545813 -0.000307084 36 1 0.000061847 -0.000017636 -0.000004205 37 1 -0.000105278 0.000145139 -0.000052919 38 1 0.000185667 -0.000079246 0.000067256 39 1 0.000061212 -0.000020131 0.000156802 40 1 -0.000119771 0.000122537 -0.000051783 41 1 -0.000047289 0.000160636 0.000065415 42 1 0.000100864 -0.000058134 0.000026315 43 1 -0.000098935 0.000013253 0.000060294 44 1 -0.000002745 -0.000039284 -0.000158942 45 1 0.000116895 -0.000046368 0.000254049 46 1 0.000020648 0.000107994 -0.000014394 47 1 -0.000062100 -0.000129016 0.000023384 48 1 0.000121921 0.000037662 0.000012595 ------------------------------------------------------------------- Cartesian Forces: Max 0.001588712 RMS 0.000366085 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.001311852 RMS 0.000272180 Search for a local minimum. Step number 5 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -1.73D-04 DEPred=-2.18D-04 R= 7.92D-01 TightC=F SS= 1.41D+00 RLast= 1.62D-01 DXNew= 2.5227D-01 4.8679D-01 Trust test= 7.92D-01 RLast= 1.62D-01 DXMaxT set to 2.52D-01 ITU= 1 0 -1 0 0 Eigenvalues --- 0.00253 0.00299 0.00614 0.00715 0.00808 Eigenvalues --- 0.01086 0.01105 0.01295 0.01497 0.01606 Eigenvalues --- 0.01664 0.01704 0.01797 0.01806 0.01969 Eigenvalues --- 0.02054 0.02107 0.02118 0.02157 0.02163 Eigenvalues --- 0.02191 0.02192 0.02204 0.02210 0.02218 Eigenvalues --- 0.02220 0.02227 0.02243 0.02252 0.02260 Eigenvalues --- 0.02262 0.02272 0.02279 0.02378 0.02466 Eigenvalues --- 0.02525 0.02559 0.03016 0.04242 0.04473 Eigenvalues --- 0.05066 0.05375 0.05460 0.05586 0.05622 Eigenvalues --- 0.05890 0.06672 0.07820 0.09497 0.12604 Eigenvalues --- 0.15637 0.15998 0.15999 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16001 0.16003 0.16050 0.16344 0.17297 Eigenvalues --- 0.17368 0.18970 0.20869 0.21974 0.22048 Eigenvalues --- 0.22474 0.22722 0.23061 0.23504 0.23704 Eigenvalues --- 0.23845 0.24137 0.24614 0.24898 0.24993 Eigenvalues --- 0.24997 0.25000 0.25000 0.25020 0.25536 Eigenvalues --- 0.26121 0.27042 0.27907 0.28939 0.29481 Eigenvalues --- 0.30782 0.31059 0.32969 0.34492 0.34544 Eigenvalues --- 0.34619 0.34636 0.34781 0.34946 0.35173 Eigenvalues --- 0.35407 0.35490 0.35504 0.35557 0.35569 Eigenvalues --- 0.35609 0.35762 0.35877 0.35937 0.36042 Eigenvalues --- 0.37662 0.39929 0.40166 0.41993 0.42600 Eigenvalues --- 0.43248 0.43258 0.45275 0.45836 0.46142 Eigenvalues --- 0.46808 0.46899 0.46969 0.47151 0.47532 Eigenvalues --- 0.47928 0.48062 0.48242 0.49912 0.51923 Eigenvalues --- 0.53389 0.53663 0.54045 0.56625 0.59413 Eigenvalues --- 0.62720 0.64429 1.28464 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 2 1 RFO step: Lambda=-3.82106778D-05. DidBck=F Rises=F RFO-DIIS coefs: 0.46098 0.17598 0.10029 0.13494 0.12781 Iteration 1 RMS(Cart)= 0.01934684 RMS(Int)= 0.00008840 Iteration 2 RMS(Cart)= 0.00014898 RMS(Int)= 0.00000260 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000260 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27521 0.00002 0.00170 -0.00174 -0.00004 3.27517 R2 3.24564 0.00021 0.00041 0.00021 0.00062 3.24627 R3 2.55843 0.00063 0.00088 -0.00004 0.00084 2.55927 R4 2.54405 -0.00100 -0.00214 0.00080 -0.00134 2.54271 R5 2.65698 -0.00087 -0.00205 0.00079 -0.00126 2.65573 R6 1.84242 -0.00070 -0.00168 0.00094 -0.00074 1.84168 R7 2.55588 -0.00006 0.00026 -0.00074 -0.00048 2.55540 R8 2.53869 0.00049 0.00109 -0.00014 0.00095 2.53964 R9 2.73859 -0.00089 -0.00164 -0.00029 -0.00194 2.73666 R10 2.49446 0.00005 -0.00021 0.00023 0.00002 2.49448 R11 2.56948 -0.00027 0.00000 -0.00037 -0.00037 2.56911 R12 2.49914 -0.00075 -0.00102 -0.00049 -0.00151 2.49763 R13 2.46277 -0.00055 -0.00077 0.00022 -0.00055 2.46223 R14 2.60783 -0.00034 -0.00009 -0.00050 -0.00059 2.60724 R15 2.19235 -0.00066 -0.00022 -0.00018 -0.00040 2.19195 R16 2.04257 -0.00001 0.00002 -0.00022 -0.00020 2.04237 R17 2.04153 0.00009 0.00014 0.00006 0.00020 2.04173 R18 2.93639 -0.00013 0.00033 -0.00111 -0.00079 2.93560 R19 2.05992 0.00001 0.00010 0.00031 0.00041 2.06033 R20 2.05964 0.00024 0.00016 0.00050 0.00066 2.06030 R21 2.95693 -0.00131 -0.00043 -0.00196 -0.00239 2.95454 R22 2.88341 0.00021 0.00066 -0.00047 0.00020 2.88361 R23 2.90183 -0.00007 -0.00025 0.00030 0.00005 2.90188 R24 2.84821 -0.00087 -0.00034 -0.00140 -0.00174 2.84647 R25 2.06297 0.00056 0.00037 0.00045 0.00083 2.06380 R26 2.06379 -0.00005 -0.00013 0.00005 -0.00009 2.06371 R27 2.06397 0.00012 0.00002 0.00033 0.00035 2.06432 R28 2.06407 0.00000 0.00015 -0.00029 -0.00014 2.06393 R29 2.58110 0.00023 0.00002 0.00026 0.00028 2.58138 R30 2.04057 -0.00003 0.00000 -0.00011 -0.00011 2.04046 R31 2.78693 -0.00007 -0.00011 0.00000 -0.00011 2.78682 R32 2.71184 0.00035 0.00014 0.00062 0.00076 2.71260 R33 2.64687 -0.00043 -0.00019 -0.00064 -0.00082 2.64604 R34 2.64625 -0.00051 -0.00010 -0.00092 -0.00102 2.64523 R35 2.61859 0.00003 -0.00026 0.00041 0.00015 2.61874 R36 2.04887 0.00012 0.00018 0.00009 0.00027 2.04913 R37 2.64560 -0.00038 0.00005 -0.00086 -0.00081 2.64479 R38 2.04803 0.00004 0.00014 -0.00008 0.00005 2.04809 R39 2.64459 -0.00031 -0.00012 -0.00047 -0.00059 2.64400 R40 2.61940 0.00008 -0.00024 0.00050 0.00026 2.61966 R41 2.04833 0.00000 0.00014 -0.00019 -0.00005 2.04828 R42 2.04756 0.00003 0.00003 0.00005 0.00008 2.04764 R43 2.63412 -0.00006 0.00004 -0.00031 -0.00027 2.63385 R44 2.63587 -0.00001 -0.00019 0.00030 0.00011 2.63598 R45 2.61742 0.00011 0.00038 -0.00030 0.00008 2.61750 R46 2.04414 -0.00010 -0.00007 -0.00004 -0.00011 2.04402 R47 2.61716 -0.00009 0.00035 -0.00052 -0.00017 2.61699 R48 2.62730 0.00010 -0.00016 0.00036 0.00021 2.62751 R49 2.04692 -0.00003 0.00006 -0.00014 -0.00008 2.04684 R50 2.61635 -0.00014 -0.00013 -0.00010 -0.00023 2.61613 R51 2.04715 0.00006 0.00005 0.00007 0.00012 2.04727 A1 1.56391 -0.00042 -0.00030 -0.00073 -0.00103 1.56288 A2 1.85803 0.00020 0.00081 0.00225 0.00306 1.86110 A3 1.91357 -0.00027 -0.00118 0.00153 0.00035 1.91392 A4 2.11233 0.00016 -0.00139 0.00116 -0.00022 2.11211 A5 2.25520 0.00011 0.00237 -0.00245 -0.00008 2.25513 A6 1.78774 0.00010 0.00160 -0.00286 -0.00127 1.78648 A7 1.78466 0.00032 0.00150 -0.00209 -0.00059 1.78407 A8 1.95763 -0.00017 -0.00014 -0.00010 -0.00024 1.95739 A9 2.00973 -0.00016 -0.00171 0.00304 0.00133 2.01106 A10 2.12233 0.00010 0.00103 -0.00166 -0.00063 2.12170 A11 2.15110 0.00006 0.00067 -0.00137 -0.00070 2.15040 A12 1.92906 0.00001 -0.00021 0.00038 0.00017 1.92923 A13 2.14429 0.00007 -0.00055 0.00104 0.00049 2.14478 A14 2.20976 -0.00007 0.00077 -0.00140 -0.00062 2.20914 A15 1.95494 -0.00006 -0.00090 0.00098 0.00008 1.95502 A16 1.89991 0.00009 0.00256 -0.00266 -0.00011 1.89980 A17 1.86023 -0.00008 -0.00094 0.00046 -0.00048 1.85975 A18 1.93378 -0.00010 -0.00112 0.00003 -0.00108 1.93270 A19 1.91658 0.00009 0.00048 -0.00001 0.00047 1.91705 A20 1.89614 0.00007 -0.00004 0.00122 0.00118 1.89732 A21 1.91294 -0.00045 0.00098 -0.00168 -0.00070 1.91224 A22 1.93144 -0.00013 -0.00189 0.00028 -0.00162 1.92982 A23 1.86812 0.00053 0.00061 0.00107 0.00168 1.86980 A24 1.91478 0.00031 0.00037 -0.00077 -0.00040 1.91438 A25 1.90755 0.00046 0.00010 0.00162 0.00172 1.90927 A26 1.92839 -0.00072 -0.00014 -0.00047 -0.00061 1.92777 A27 1.94546 0.00027 -0.00141 0.00141 -0.00001 1.94545 A28 1.93032 -0.00071 -0.00178 -0.00226 -0.00404 1.92628 A29 1.88409 0.00000 0.00082 -0.00029 0.00053 1.88462 A30 1.91523 0.00005 0.00087 -0.00214 -0.00127 1.91397 A31 1.90028 -0.00007 0.00069 0.00149 0.00218 1.90246 A32 1.88703 0.00046 0.00090 0.00192 0.00282 1.88985 A33 1.92462 -0.00013 -0.00109 0.00019 -0.00090 1.92372 A34 1.92387 0.00013 0.00076 0.00020 0.00096 1.92484 A35 1.92886 -0.00006 -0.00025 0.00023 -0.00001 1.92884 A36 1.89824 0.00001 0.00057 -0.00049 0.00008 1.89831 A37 1.89765 0.00000 -0.00041 -0.00027 -0.00068 1.89697 A38 1.88985 0.00004 0.00044 0.00011 0.00055 1.89039 A39 1.98424 0.00053 0.00007 0.00098 0.00106 1.98529 A40 2.14436 0.00066 -0.00126 0.00243 0.00118 2.14554 A41 2.15439 -0.00119 0.00121 -0.00336 -0.00214 2.15225 A42 1.92597 0.00006 -0.00025 0.00078 0.00053 1.92650 A43 2.10933 0.00003 0.00101 -0.00099 0.00002 2.10935 A44 2.24773 -0.00009 -0.00080 0.00024 -0.00056 2.24717 A45 1.99289 0.00000 0.00063 -0.00094 -0.00031 1.99258 A46 2.08205 -0.00001 -0.00033 0.00033 0.00000 2.08205 A47 2.20819 0.00001 -0.00031 0.00062 0.00031 2.20850 A48 2.11284 0.00008 0.00027 0.00014 0.00040 2.11324 A49 2.09043 0.00006 -0.00022 0.00040 0.00018 2.09061 A50 2.07991 -0.00014 -0.00005 -0.00054 -0.00059 2.07933 A51 2.10596 0.00010 0.00002 0.00036 0.00037 2.10633 A52 2.10111 -0.00017 -0.00038 -0.00045 -0.00083 2.10028 A53 2.07599 0.00007 0.00036 0.00009 0.00044 2.07643 A54 2.08711 0.00020 0.00033 0.00040 0.00072 2.08783 A55 2.09826 0.00011 0.00048 0.00030 0.00078 2.09904 A56 2.09778 -0.00031 -0.00080 -0.00070 -0.00151 2.09627 A57 2.09119 0.00025 0.00015 0.00054 0.00069 2.09188 A58 2.09171 0.00019 0.00050 0.00037 0.00087 2.09258 A59 2.10027 -0.00044 -0.00065 -0.00091 -0.00156 2.09871 A60 2.08645 0.00031 0.00055 0.00062 0.00118 2.08762 A61 2.09754 -0.00033 -0.00079 -0.00072 -0.00151 2.09604 A62 2.09919 0.00002 0.00023 0.00010 0.00033 2.09952 A63 2.10664 -0.00003 -0.00020 0.00007 -0.00013 2.10650 A64 2.08622 -0.00015 -0.00057 -0.00030 -0.00087 2.08535 A65 2.09031 0.00019 0.00078 0.00023 0.00100 2.09131 A66 2.09914 0.00034 0.00041 -0.00054 -0.00013 2.09900 A67 2.14020 -0.00041 -0.00043 0.00023 -0.00019 2.14001 A68 2.04339 0.00008 0.00005 0.00032 0.00037 2.04376 A69 2.09293 -0.00003 0.00029 -0.00036 -0.00006 2.09287 A70 2.08979 -0.00006 -0.00066 0.00026 -0.00039 2.08940 A71 2.10046 0.00009 0.00036 0.00009 0.00045 2.10092 A72 2.06789 0.00017 0.00085 -0.00033 0.00052 2.06841 A73 2.07635 -0.00011 -0.00001 -0.00031 -0.00032 2.07602 A74 2.13894 -0.00006 -0.00084 0.00065 -0.00019 2.13875 A75 2.06145 0.00005 0.00064 -0.00046 0.00018 2.06163 A76 2.10391 -0.00014 -0.00120 0.00052 -0.00067 2.10324 A77 2.11782 0.00009 0.00056 -0.00007 0.00049 2.11831 A78 2.08173 0.00000 -0.00022 0.00026 0.00005 2.08177 A79 2.11744 0.00010 0.00062 -0.00014 0.00048 2.11792 A80 2.08401 -0.00010 -0.00040 -0.00012 -0.00052 2.08349 A81 2.08338 -0.00001 0.00007 0.00040 0.00047 2.08385 A82 2.05179 0.00005 -0.00013 0.00005 -0.00007 2.05171 A83 2.14793 -0.00004 0.00008 -0.00042 -0.00034 2.14759 A84 3.14707 -0.00047 -0.00365 -0.00570 -0.00935 3.13772 A85 3.13959 0.00014 0.00209 -0.00144 0.00065 3.14024 D1 -0.00010 0.00005 0.00133 -0.00409 -0.00277 -0.00287 D2 3.12071 0.00008 0.00428 -0.00150 0.00280 3.12351 D3 0.00936 -0.00008 -0.00166 0.00310 0.00143 0.01079 D4 -3.11445 0.00000 0.00039 0.00130 0.00169 -3.11277 D5 1.27574 -0.00043 -0.02209 0.01379 -0.00830 1.26744 D6 -0.83830 -0.00044 -0.02198 0.01567 -0.00631 -0.84461 D7 -2.94057 0.00019 -0.02109 0.01542 -0.00567 -2.94624 D8 0.00576 -0.00002 -0.00003 0.00034 0.00031 0.00607 D9 3.08414 0.00001 -0.00282 0.00393 0.00109 3.08524 D10 -0.00701 0.00003 -0.00002 0.00011 0.00009 -0.00692 D11 -3.13577 -0.00009 -0.00188 -0.00116 -0.00304 -3.13881 D12 -3.07869 -0.00001 0.00329 -0.00405 -0.00077 -3.07946 D13 0.07574 -0.00012 0.00143 -0.00532 -0.00390 0.07184 D14 -1.58071 -0.00005 -0.00819 0.00685 -0.00134 -1.58205 D15 2.55797 0.00005 -0.00797 0.00802 0.00005 2.55802 D16 0.51578 -0.00003 -0.00872 0.00769 -0.00103 0.51476 D17 1.48403 -0.00003 -0.01179 0.01141 -0.00038 1.48365 D18 -0.66048 0.00008 -0.01157 0.01258 0.00102 -0.65946 D19 -2.70266 0.00000 -0.01232 0.01226 -0.00006 -2.70273 D20 -0.00285 0.00000 0.00008 -0.00071 -0.00064 -0.00349 D21 3.13185 0.00000 -0.00034 0.00055 0.00020 3.13206 D22 -0.00114 0.00002 -0.00010 0.00079 0.00069 -0.00045 D23 -3.13572 0.00001 0.00033 -0.00049 -0.00017 -3.13589 D24 0.00483 -0.00003 0.00007 -0.00051 -0.00044 0.00439 D25 3.13300 0.00010 0.00201 0.00084 0.00284 3.13584 D26 -0.00920 -0.00001 -0.00060 0.00389 0.00329 -0.00591 D27 -3.12988 -0.00007 -0.00356 0.00120 -0.00234 -3.13222 D28 0.01687 -0.00005 -0.00073 -0.00146 -0.00218 0.01470 D29 -3.13529 -0.00002 -0.00048 -0.00155 -0.00203 -3.13732 D30 0.95244 0.00027 -0.00059 -0.00266 -0.00325 0.94919 D31 3.07651 0.00001 -0.00207 -0.00389 -0.00595 3.07056 D32 -1.08981 -0.00039 -0.00195 -0.00392 -0.00587 -1.09567 D33 3.07764 0.00027 0.00128 -0.00537 -0.00410 3.07354 D34 -1.08147 0.00002 -0.00020 -0.00660 -0.00680 -1.08827 D35 1.03539 -0.00039 -0.00008 -0.00664 -0.00671 1.02868 D36 -1.11086 0.00035 0.00083 -0.00384 -0.00301 -1.11387 D37 1.01321 0.00009 -0.00065 -0.00506 -0.00571 1.00750 D38 3.13008 -0.00031 -0.00053 -0.00510 -0.00563 3.12445 D39 -1.04245 -0.00023 -0.00174 -0.00254 -0.00428 -1.04673 D40 1.09335 -0.00046 -0.00283 -0.00589 -0.00873 1.08462 D41 -3.12862 -0.00030 -0.00226 -0.00503 -0.00729 -3.13591 D42 3.12778 0.00021 -0.00200 -0.00012 -0.00211 3.12567 D43 -1.01960 -0.00002 -0.00309 -0.00347 -0.00656 -1.02616 D44 1.04161 0.00014 -0.00252 -0.00260 -0.00512 1.03649 D45 1.02350 -0.00010 -0.00227 -0.00134 -0.00360 1.01990 D46 -3.12389 -0.00034 -0.00336 -0.00469 -0.00805 -3.13194 D47 -1.06267 -0.00018 -0.00279 -0.00383 -0.00662 -1.06929 D48 -0.01035 -0.00032 -0.01420 -0.00567 -0.01988 -0.03023 D49 -3.11837 -0.00050 -0.01560 -0.00606 -0.02166 -3.14002 D50 2.06002 -0.00030 -0.01263 -0.00619 -0.01882 2.04120 D51 -1.04799 -0.00048 -0.01403 -0.00657 -0.02060 -1.06859 D52 -2.11456 -0.00007 -0.01220 -0.00639 -0.01859 -2.13316 D53 1.06061 -0.00025 -0.01360 -0.00678 -0.02037 1.04023 D54 1.01419 -0.00032 -0.00179 -0.00483 -0.00662 1.00757 D55 3.11034 -0.00030 -0.00130 -0.00519 -0.00649 3.10385 D56 -1.08443 -0.00020 -0.00042 -0.00477 -0.00519 -1.08962 D57 -1.13026 0.00036 0.00081 -0.00142 -0.00061 -1.13087 D58 0.96588 0.00038 0.00131 -0.00178 -0.00047 0.96541 D59 3.05431 0.00048 0.00218 -0.00136 0.00083 3.05513 D60 3.09074 -0.00019 -0.00120 -0.00337 -0.00457 3.08616 D61 -1.09630 -0.00017 -0.00070 -0.00373 -0.00444 -1.10074 D62 0.99212 -0.00007 0.00017 -0.00331 -0.00314 0.98898 D63 2.38655 -0.00010 -0.00157 -0.00317 -0.00473 2.38181 D64 -0.77785 -0.00004 0.00166 -0.00026 0.00140 -0.77644 D65 -1.74326 -0.00019 -0.00394 -0.00439 -0.00833 -1.75159 D66 1.37553 -0.00013 -0.00071 -0.00148 -0.00219 1.37334 D67 0.32713 0.00003 -0.00208 -0.00268 -0.00476 0.32237 D68 -2.83726 0.00009 0.00115 0.00023 0.00138 -2.83589 D69 -0.01661 0.00009 0.00171 -0.00164 0.00006 -0.01655 D70 3.13645 0.00006 0.00144 -0.00153 -0.00009 3.13636 D71 3.10539 0.00001 -0.00052 0.00032 -0.00021 3.10519 D72 -0.02473 -0.00002 -0.00079 0.00042 -0.00036 -0.02509 D73 2.82876 0.00000 -0.00185 0.00258 0.00074 2.82950 D74 -0.31028 -0.00001 -0.00221 0.00259 0.00039 -0.30990 D75 -0.32483 0.00003 -0.00157 0.00246 0.00090 -0.32393 D76 2.81931 0.00002 -0.00193 0.00248 0.00055 2.81985 D77 3.13368 -0.00002 -0.00112 0.00038 -0.00074 3.13294 D78 -0.02513 -0.00005 -0.00171 -0.00010 -0.00180 -0.02694 D79 -0.01045 -0.00001 -0.00076 0.00037 -0.00039 -0.01084 D80 3.11393 -0.00004 -0.00135 -0.00011 -0.00145 3.11248 D81 -3.13736 0.00002 0.00104 -0.00016 0.00088 -3.13648 D82 -0.00307 0.00004 0.00141 0.00008 0.00149 -0.00158 D83 0.00673 0.00002 0.00068 -0.00015 0.00053 0.00727 D84 3.14103 0.00003 0.00106 0.00009 0.00114 -3.14102 D85 0.00729 0.00000 0.00019 -0.00033 -0.00015 0.00715 D86 3.13947 -0.00001 0.00002 -0.00042 -0.00040 3.13907 D87 -3.11733 0.00003 0.00078 0.00014 0.00092 -3.11641 D88 0.01485 0.00002 0.00061 0.00005 0.00066 0.01552 D89 3.13706 0.00001 0.00068 -0.00021 0.00047 3.13753 D90 -0.00036 0.00001 0.00047 0.00009 0.00055 0.00019 D91 0.00488 0.00002 0.00084 -0.00014 0.00071 0.00559 D92 -3.13255 0.00002 0.00063 0.00016 0.00080 -3.13175 D93 -3.14072 0.00000 -0.00076 0.00043 -0.00033 -3.14104 D94 0.00457 -0.00002 -0.00092 0.00009 -0.00083 0.00373 D95 -0.00330 -0.00001 -0.00054 0.00013 -0.00041 -0.00371 D96 -3.14120 -0.00002 -0.00071 -0.00021 -0.00092 3.14107 D97 0.00006 0.00000 -0.00004 -0.00010 -0.00013 -0.00008 D98 -3.13422 -0.00002 -0.00041 -0.00033 -0.00074 -3.13496 D99 3.13795 0.00001 0.00013 0.00024 0.00037 3.13832 D100 0.00368 -0.00001 -0.00025 0.00001 -0.00023 0.00344 D101 -3.10888 -0.00004 0.00011 -0.00076 -0.00065 -3.10953 D102 0.03077 -0.00014 -0.00207 -0.00081 -0.00287 0.02789 D103 0.00095 0.00013 0.00142 -0.00040 0.00103 0.00198 D104 3.14060 0.00002 -0.00075 -0.00045 -0.00120 3.13940 D105 -0.01912 -0.00023 -0.00227 -0.00142 -0.00369 -0.02281 D106 3.10784 0.00008 -0.00055 0.00177 0.00122 3.10906 D107 -3.12814 -0.00041 -0.00363 -0.00177 -0.00541 -3.13355 D108 -0.00118 -0.00010 -0.00191 0.00141 -0.00050 -0.00168 D109 3.13911 -0.00004 -0.00023 0.00013 -0.00009 3.13902 D110 -0.00035 -0.00005 0.00006 -0.00074 -0.00068 -0.00103 D111 -0.00053 0.00006 0.00197 0.00018 0.00215 0.00162 D112 -3.13999 0.00005 0.00226 -0.00069 0.00157 -3.13842 D113 -3.13954 -0.00006 -0.00086 0.00002 -0.00085 -3.14039 D114 0.00077 0.00001 -0.00017 0.00002 -0.00015 0.00062 D115 -0.00009 -0.00005 -0.00115 0.00089 -0.00026 -0.00035 D116 3.14023 0.00003 -0.00046 0.00089 0.00043 3.14066 D117 -0.00010 0.00007 0.00070 0.00010 0.00079 0.00069 D118 3.13922 0.00014 0.00148 0.00037 0.00185 3.14107 D119 -3.14041 0.00000 0.00000 0.00010 0.00009 -3.14031 D120 -0.00109 0.00006 0.00079 0.00037 0.00116 0.00007 D121 3.12798 0.00031 0.00255 0.00186 0.00441 3.13238 D122 0.00076 0.00000 0.00085 -0.00127 -0.00042 0.00035 D123 -0.01139 0.00024 0.00177 0.00159 0.00336 -0.00802 D124 -3.13860 -0.00006 0.00008 -0.00154 -0.00146 -3.14006 Item Value Threshold Converged? Maximum Force 0.001312 0.000002 NO RMS Force 0.000272 0.000001 NO Maximum Displacement 0.088038 0.000006 NO RMS Displacement 0.019361 0.000004 NO Predicted change in Energy=-5.367457D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.998336 7.915108 6.673373 2 9 0 -2.008521 10.812847 2.831623 3 9 0 2.413917 9.465497 0.003104 4 8 0 1.068354 8.391893 4.472556 5 7 0 1.120608 11.165019 5.090047 6 7 0 2.150647 10.895183 5.923603 7 7 0 2.712213 12.537542 4.471826 8 7 0 -0.511763 7.365487 6.485641 9 7 0 3.798356 4.303419 11.980379 10 6 0 3.075221 11.743642 5.514048 11 6 0 1.475086 12.138061 4.233506 12 6 0 -0.105583 10.396552 5.145983 13 6 0 -0.068092 9.170057 4.193342 14 6 0 -1.370676 8.324086 4.372390 15 6 0 -1.386516 7.110724 3.431333 16 6 0 -1.502651 7.860439 5.799455 17 6 0 -2.212750 7.221104 8.034337 18 6 0 -0.891652 7.005252 7.762146 19 6 0 3.006172 4.759616 11.266399 20 6 0 0.111141 6.431095 8.678418 21 6 0 -0.109441 6.395125 10.060693 22 6 0 0.834060 5.844404 10.913273 23 6 0 2.023238 5.326698 10.387330 24 6 0 2.259509 5.364530 9.008797 25 6 0 1.306503 5.914119 8.165316 26 6 0 0.060544 9.652273 2.751324 27 6 0 1.186769 9.323990 1.998690 28 6 0 1.313754 9.797270 0.703145 29 6 0 0.354755 10.597545 0.105070 30 6 0 -0.774507 10.931064 0.844527 31 6 0 -0.899974 10.457709 2.139418 32 1 0 4.045220 11.795509 5.987849 33 1 0 0.809598 12.522118 3.473924 34 1 0 0.897461 7.942729 5.320403 35 1 0 -2.223700 8.965320 4.140255 36 1 0 -2.761865 6.999207 8.937179 37 1 0 -1.016491 6.814490 10.481666 38 1 0 0.657373 5.822200 11.982344 39 1 0 3.181557 4.963316 8.604202 40 1 0 1.483239 5.939589 7.096567 41 1 0 1.959171 8.703286 2.432384 42 1 0 0.488237 10.950144 -0.910337 43 1 0 -1.556887 11.554273 0.428381 44 1 0 -0.942690 11.050544 4.900516 45 1 0 -0.214963 10.060698 6.177443 46 1 0 -0.509835 6.484119 3.608552 47 1 0 -2.285372 6.513038 3.599098 48 1 0 -1.379805 7.435076 2.388442 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.912806 0.000000 3 F 8.728612 5.419762 0.000000 4 O 4.648536 4.245096 4.789485 0.000000 5 N 5.480377 3.875042 5.517066 2.841523 0.000000 6 N 5.996251 5.183223 6.096362 3.089232 1.352261 7 N 7.669685 5.286792 5.431015 4.459672 2.190713 8 N 2.553502 5.241796 7.415721 2.757315 4.364488 9 N 9.348991 12.640895 13.115595 8.974182 10.086058 10 C 7.272537 5.822904 5.999814 4.043073 2.082088 11 C 6.617989 3.982083 5.091199 3.775758 1.343922 12 C 4.105910 3.025018 5.802064 2.418737 1.448176 13 C 4.038784 2.884147 4.879113 1.405351 2.489370 14 C 2.847992 2.995787 5.892081 2.442028 3.846093 15 C 3.708883 3.801613 5.633915 2.958365 5.047208 16 C 1.733146 4.216710 7.177283 2.941627 4.278434 17 C 1.717851 6.325391 9.536459 4.982236 5.944290 18 C 2.539957 6.328921 8.785347 4.072567 5.337880 19 C 8.191895 11.529710 12.221207 7.943858 9.095706 20 C 3.986395 7.607741 9.474779 4.738171 6.025402 21 C 4.704254 8.682294 10.814325 6.049922 6.998017 22 C 6.078802 9.903473 11.603450 6.930183 7.893100 23 C 6.760884 10.170626 11.185457 6.729917 7.934856 24 C 6.293217 9.276730 9.896680 5.582227 7.092205 25 C 4.976092 7.964622 8.969969 4.453375 6.088004 26 C 5.268486 2.373691 3.622977 2.359423 2.980228 27 C 6.430607 3.622202 2.346972 2.646288 3.598646 28 C 7.601333 4.074227 1.345544 4.030355 4.599234 29 C 7.847375 3.614626 2.352036 4.944599 5.075289 30 C 6.929419 2.342075 3.608590 4.796470 4.655173 31 C 5.605773 1.354306 4.065734 3.685845 3.645443 32 H 8.070881 6.897475 6.626257 4.768904 3.123607 33 H 6.779481 3.357968 4.895239 4.257109 2.133142 34 H 4.124138 4.782921 5.735166 0.974576 3.238212 35 H 2.849507 2.274242 6.234876 3.358104 4.114022 36 H 2.453490 7.238038 10.615507 6.045081 6.872264 37 H 4.431949 8.688737 11.340009 6.553181 7.250094 38 H 6.777141 10.758682 12.643624 7.947901 8.732929 39 H 7.115635 9.719908 9.738470 5.769859 7.420103 40 H 4.915922 7.357363 7.975927 3.615434 5.609166 41 H 6.571459 4.511343 2.586341 2.247848 3.718399 42 H 8.881457 4.500546 2.597459 5.988048 6.037439 43 H 7.370293 2.555241 4.506786 5.766098 5.389956 44 H 4.147247 2.339404 6.145228 3.360933 2.075145 45 H 3.549179 3.870025 6.737042 2.708958 2.045899 46 H 4.199225 4.646242 5.516901 2.622363 5.173393 47 H 3.453300 4.376531 6.612979 3.942145 5.955212 48 H 4.605508 3.464250 4.919834 3.354477 5.240535 6 7 8 9 10 6 N 0.000000 7 N 2.262820 0.000000 8 N 4.456800 6.418693 0.000000 9 N 9.102243 11.196377 7.625322 0.000000 10 C 1.320021 1.359514 5.742707 9.883992 0.000000 11 C 2.203986 1.321690 5.638895 11.260250 2.087051 12 C 2.438012 3.602541 3.338715 9.953692 3.473850 13 C 3.300404 4.375798 2.950923 9.963510 4.271770 14 C 4.627799 5.867971 2.474363 10.038235 5.723875 15 C 5.748483 6.879866 3.187301 10.385087 6.760823 16 C 4.750965 6.434513 1.302954 8.885769 6.009795 17 C 6.082211 8.075349 2.304922 7.759995 7.400530 18 C 5.269477 7.377010 1.379693 6.862184 6.575893 19 C 8.180622 10.331930 6.482444 1.159930 9.048256 20 C 5.628203 7.858097 2.463609 5.387533 6.857271 21 C 6.517211 8.770773 3.726187 4.830249 7.708482 22 C 7.220843 9.477225 4.871228 3.507192 8.305146 23 C 7.137865 9.352227 5.079968 2.595371 8.126052 24 C 6.333908 8.499479 4.248540 3.510599 7.319271 25 C 5.527102 7.712822 2.869472 4.833052 6.643864 26 C 3.997088 4.279749 4.416112 11.302961 4.592901 27 C 4.336203 4.332471 5.182033 11.474347 4.666766 28 C 5.399906 4.864950 6.533248 12.787949 5.480503 29 C 6.096651 5.328204 7.204772 13.874342 6.162103 30 C 5.861299 5.281599 6.678663 13.742050 6.106153 31 C 4.880342 4.776372 5.348102 12.521746 5.370654 32 H 2.098599 2.150778 6.374871 9.597019 1.080776 33 H 3.232067 2.148486 6.116148 12.199978 3.146613 34 H 3.263635 5.012556 1.917523 8.124964 4.384870 35 H 5.102903 6.101962 3.315272 10.930052 6.138806 36 H 6.956511 8.976528 3.347709 7.717826 8.264324 37 H 6.889032 9.098062 4.065288 5.633326 8.106533 38 H 8.041975 10.282317 5.827723 3.488908 9.096610 39 H 6.590557 8.640933 4.888696 3.494921 7.452059 40 H 5.136067 7.206429 2.527143 5.646984 6.223006 41 H 4.126704 4.407711 4.931948 10.672658 4.470569 42 H 7.033446 6.036023 8.279508 14.876371 6.971000 43 H 6.661657 5.961667 7.438320 14.652719 6.881590 44 H 3.261837 3.969037 4.034596 10.868564 4.123156 45 H 2.521291 4.196694 2.728963 9.106429 3.754690 46 H 5.647576 6.911640 3.009061 9.664545 6.644255 47 H 6.654681 7.876049 3.493492 10.589619 7.730602 48 H 6.077318 6.864420 4.188721 11.341335 6.941211 11 12 13 14 15 11 C 0.000000 12 C 2.522693 0.000000 13 C 3.345453 1.553454 0.000000 14 C 4.760678 2.548337 1.563474 0.000000 15 C 5.840065 3.921413 2.561201 1.535606 0.000000 16 C 5.442165 2.968281 2.520447 1.506287 2.486676 17 C 7.226542 4.781863 4.811571 3.916058 4.677872 18 C 6.663218 4.354668 4.254526 3.668683 4.360270 19 C 10.307631 8.883556 8.884325 8.910085 9.285024 20 C 7.361185 5.315065 5.258321 4.931640 5.498797 21 C 8.333555 6.337651 6.490591 6.137459 6.789066 22 C 9.200017 7.407201 7.551909 7.334361 7.906577 23 C 9.195906 7.596514 7.583572 7.528778 7.949532 24 C 8.324628 6.770247 6.564173 6.590409 6.888453 25 C 7.363762 5.585926 5.316692 5.230824 5.576272 26 C 3.221325 2.513153 1.525941 2.537780 3.002643 27 C 3.605070 3.567354 2.532759 3.629709 3.684129 28 C 4.238960 4.702389 3.805834 4.779100 4.685296 29 C 4.546682 5.065877 4.350919 5.133785 5.123863 30 C 4.242958 4.385850 3.848991 4.426914 4.654151 31 C 3.584648 3.110343 2.562944 3.124112 3.620508 32 H 3.130599 4.460379 5.199287 6.632678 7.614902 33 H 1.080435 2.855059 3.538956 4.815008 5.840198 34 H 4.372163 2.656646 1.925849 2.487691 3.078533 35 H 4.874012 2.747059 2.165959 1.092116 2.154756 36 H 8.153778 5.742034 5.871370 4.952575 5.676121 37 H 8.578337 6.490797 6.781680 6.302982 7.066248 38 H 10.030116 8.260910 8.508995 8.263402 8.885806 39 H 8.572747 7.230811 6.907429 7.065822 7.227533 40 H 6.827755 5.117974 4.612079 4.609968 4.800104 41 H 3.908460 3.807096 2.725554 3.872376 3.837678 42 H 5.370674 6.110491 5.433761 6.185382 6.091465 43 H 4.900270 5.069750 4.698503 5.101371 5.365806 44 H 2.733722 1.090279 2.191175 2.809922 4.228198 45 H 3.309167 1.090262 2.179786 2.758571 4.197142 46 H 6.024744 4.223061 2.784130 2.170248 1.092067 47 H 6.795910 4.714447 3.511297 2.171300 1.092390 48 H 5.802821 4.242406 2.826378 2.174045 1.092187 16 17 18 19 20 16 C 0.000000 17 C 2.430574 0.000000 18 C 2.226392 1.366008 0.000000 19 C 7.735119 6.613796 5.702254 0.000000 20 C 3.596634 2.537601 1.474721 4.227611 0.000000 21 C 4.716602 3.035172 2.503483 3.719632 1.400227 22 C 5.972919 4.412100 3.775613 2.453473 2.421033 23 C 6.316672 5.202782 4.266816 1.435446 2.792166 24 C 5.539250 4.939386 3.765092 2.453608 2.421197 25 C 4.156538 3.756395 2.486967 3.720009 1.399797 26 C 3.865921 6.244091 5.746454 10.252869 6.746035 27 C 4.880653 7.239329 6.550863 10.489717 7.358300 28 C 6.136434 8.533419 7.904978 11.824744 8.739702 29 C 6.585418 8.992537 8.549206 12.871935 9.535248 30 C 5.874541 8.217403 7.954821 12.688409 9.077661 31 C 4.528234 6.851939 6.598076 11.446748 7.745612 32 H 6.804347 8.017199 7.104040 8.857003 7.175867 33 H 5.699634 7.617920 7.191586 11.216240 8.042086 34 H 2.448836 4.190416 3.168895 7.066381 3.765581 35 H 2.119816 4.266883 4.328316 9.788843 5.698131 36 H 3.488933 1.079763 2.208717 6.611451 2.940045 37 H 4.822185 2.754231 2.729059 4.584772 2.161076 38 H 6.859172 5.077528 4.648565 2.675541 3.403681 39 H 6.180756 5.875449 4.633530 2.675733 3.404019 40 H 3.779908 4.022689 2.686772 4.593382 2.150926 41 H 4.902220 7.140284 6.278286 9.730805 6.898623 42 H 7.650570 10.060232 9.626954 13.890124 10.606990 43 H 6.518879 8.778216 8.655648 13.581293 9.853546 44 H 3.361311 5.108669 4.955393 9.782319 6.059902 45 H 2.577238 3.937322 3.507840 8.023382 4.419868 46 H 2.771280 4.799024 4.203535 8.601095 5.108029 47 H 2.696240 4.491990 4.417658 9.479580 5.616893 48 H 3.439627 5.711017 5.412924 10.257340 6.541766 21 22 23 24 25 21 C 0.000000 22 C 1.385778 0.000000 23 C 2.407602 1.399564 0.000000 24 C 2.789360 2.426769 1.399146 0.000000 25 C 2.414274 2.789146 2.407514 1.386264 0.000000 26 C 8.004048 9.039668 8.992850 7.897857 6.696082 27 C 8.674924 9.576101 9.329915 8.122173 7.047611 28 C 10.058021 10.959105 10.689847 9.461897 8.412069 29 C 10.816203 11.816910 11.674354 10.501852 9.370585 30 C 10.293434 11.394791 11.414963 10.336675 9.115607 31 C 8.937345 10.063300 10.143989 9.116533 7.862837 32 H 7.938099 8.365823 8.080183 7.326144 6.843440 33 H 9.042688 9.996818 10.051973 9.163412 8.119219 34 H 5.087168 5.973875 5.812464 4.701759 3.517968 35 H 6.791729 8.060012 8.384629 7.534425 6.162246 36 H 2.943221 4.262534 5.272327 5.281239 4.280748 37 H 1.084355 2.133516 3.385613 3.873486 3.401830 38 H 2.146855 1.083800 2.157586 3.408560 3.872922 39 H 3.873256 3.408646 2.157150 1.083903 2.147668 40 H 3.395612 3.872691 3.390627 2.142407 1.083562 41 H 8.233946 9.020231 8.642142 7.381511 6.408739 42 H 11.894071 12.883553 12.712854 11.520665 10.411464 43 H 11.022402 12.175886 12.279277 11.247281 9.993523 44 H 6.999619 8.149478 8.465475 7.711213 6.488501 45 H 5.341086 6.426949 6.718888 6.016109 4.843616 46 H 6.465165 7.454813 7.328568 6.171336 4.938428 47 H 6.819149 7.979668 8.127215 7.158202 5.840430 48 H 7.845940 8.950095 8.944729 7.833318 6.549949 26 27 28 29 30 26 C 0.000000 27 C 1.393776 0.000000 28 C 2.405535 1.385120 0.000000 29 C 2.825379 2.428989 1.384851 0.000000 30 C 2.443050 2.785926 2.380402 1.390419 0.000000 31 C 1.394903 2.378996 2.720231 2.394258 1.384395 32 H 5.562931 5.494774 6.275505 7.047109 7.101464 33 H 3.052743 3.542117 3.918697 3.906410 3.457538 34 H 3.197364 3.609066 4.993165 5.877268 5.635520 35 H 2.760217 4.043048 5.001944 5.059180 4.101966 36 H 7.298599 8.314983 9.604121 10.033320 9.214125 37 H 8.304890 9.116624 10.485537 11.129491 10.482328 38 H 10.011862 10.593211 11.977159 12.804887 12.337006 39 H 8.123006 8.162564 9.448942 10.581616 10.558268 40 H 5.889755 6.126207 7.469021 8.476501 8.312656 41 H 2.146412 1.081651 2.145608 3.402758 3.867464 42 H 3.908344 3.405108 2.148004 1.083141 2.162044 43 H 3.410242 3.868808 3.376853 2.161997 1.083368 44 H 2.753300 3.992014 4.927490 4.988474 4.061232 45 H 3.461359 4.468732 5.689842 6.122622 5.432368 46 H 3.331272 3.678993 4.769050 5.471945 5.242634 47 H 4.009593 4.745368 5.668018 5.988464 5.421192 48 H 2.668754 3.210483 3.959222 4.268922 3.869365 31 32 33 34 35 31 C 0.000000 32 H 6.407424 0.000000 33 H 2.994215 4.161373 0.000000 34 H 4.435602 5.019740 4.938422 0.000000 35 H 2.825389 7.122003 4.721832 3.489998 0.000000 36 H 7.850951 8.833994 8.550148 5.230866 5.212073 37 H 9.103831 8.403919 9.220633 5.619143 6.804184 38 H 10.990744 9.115475 10.830756 6.995408 8.926261 39 H 9.414919 7.366823 9.438296 4.987719 8.072154 40 H 7.118037 6.487280 7.543674 2.740523 5.624610 41 H 3.367276 5.153133 4.121869 3.169595 4.525692 42 H 3.386832 7.807159 4.668631 6.930666 6.066515 43 H 2.135798 7.896168 3.976469 6.557359 4.574420 44 H 2.824347 5.159119 2.696517 3.636066 2.562643 45 H 4.114913 4.603767 3.797015 2.541220 3.063497 46 H 4.254408 7.390564 6.181946 2.653009 3.062091 47 H 4.428365 8.584115 6.760439 3.890672 2.512039 48 H 3.070596 7.835815 5.643558 3.747005 2.474400 36 37 38 39 40 36 H 0.000000 37 H 2.337925 0.000000 38 H 4.727532 2.457334 0.000000 39 H 6.291263 4.957351 4.303607 0.000000 40 H 4.746741 4.298022 4.956475 2.471913 0.000000 41 H 8.216107 8.787096 10.059675 7.319354 5.442347 42 H 11.097145 12.212518 13.876081 11.559522 9.497695 43 H 9.726265 11.127718 13.086392 11.521181 9.232104 44 H 6.001448 7.007057 8.946958 8.232925 6.068742 45 H 4.845160 5.450381 7.240353 6.588537 4.551068 46 H 5.807858 6.899677 8.480618 6.394977 4.054023 47 H 5.381311 7.005047 8.911555 7.572320 5.173352 48 H 6.707162 8.125110 9.939538 8.096376 5.709637 41 42 43 44 45 41 H 0.000000 42 H 4.287867 0.000000 43 H 4.950436 2.517870 0.000000 44 H 4.474605 5.985285 4.542132 0.000000 45 H 4.538159 7.177899 6.089601 1.771983 0.000000 46 H 3.521940 6.431321 6.075876 4.765372 4.413396 47 H 4.916762 6.907664 5.999848 4.907692 4.849778 48 H 3.571981 5.169838 4.565192 4.424160 4.754711 46 47 48 46 H 0.000000 47 H 1.775798 0.000000 48 H 1.774779 1.770846 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2316026 0.0731305 0.0655791 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8015960430 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.7591438573 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-13308.chk" B after Tr= 0.009236 0.002492 -0.004479 Rot= 1.000000 -0.000159 0.000151 -0.000183 Ang= -0.03 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40274688. Iteration 1 A*A^-1 deviation from unit magnitude is 6.11D-15 for 3656. Iteration 1 A*A^-1 deviation from orthogonality is 1.92D-15 for 1106 587. Iteration 1 A^-1*A deviation from unit magnitude is 5.88D-15 for 3656. Iteration 1 A^-1*A deviation from orthogonality is 1.69D-15 for 3136 1517. Error on total polarization charges = 0.01037 SCF Done: E(RwB97XD) = -1794.99733819 A.U. after 10 cycles NFock= 10 Conv=0.66D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000060215 -0.000259171 -0.000078996 2 9 -0.000112741 0.000093372 0.000147176 3 9 -0.000380677 0.000127527 0.000198272 4 8 -0.000358002 0.000098849 -0.000389386 5 7 -0.000880365 -0.000702821 -0.000143595 6 7 0.000031573 0.000663497 -0.000511230 7 7 -0.000342096 -0.000496810 0.000402299 8 7 -0.000308569 -0.000363684 0.000107886 9 7 -0.000058870 -0.000016416 -0.000238145 10 6 0.001061520 0.000041325 0.000331431 11 6 -0.000049266 0.000290806 -0.000113424 12 6 0.000221096 0.000333691 0.000008452 13 6 0.000532438 -0.000355849 0.000294780 14 6 0.000125492 -0.000015243 0.000064949 15 6 -0.000077991 0.000014189 -0.000017556 16 6 -0.000008508 0.000243053 0.000010759 17 6 0.000063862 0.000148531 0.000292362 18 6 -0.000086808 -0.000052203 -0.000001915 19 6 -0.000023743 0.000077946 0.000395013 20 6 -0.000040272 0.000016961 0.000012691 21 6 0.000099123 -0.000078423 0.000082914 22 6 -0.000179008 0.000087595 -0.000111375 23 6 0.000221133 -0.000132591 -0.000157081 24 6 -0.000235875 0.000118014 -0.000064878 25 6 0.000136275 -0.000060478 -0.000002290 26 6 0.000115901 0.000076121 -0.000028036 27 6 -0.000031401 -0.000008741 0.000041928 28 6 0.000476809 -0.000161103 -0.000384831 29 6 -0.000082341 0.000054000 0.000068771 30 6 0.000030614 -0.000005491 0.000015862 31 6 0.000138337 -0.000032660 -0.000149675 32 1 0.000084619 0.000024725 0.000042466 33 1 -0.000060592 -0.000100919 -0.000041820 34 1 -0.000034839 0.000262429 -0.000093625 35 1 -0.000017541 -0.000046520 -0.000050269 36 1 0.000022919 -0.000006333 0.000032462 37 1 -0.000016274 0.000034565 0.000013428 38 1 0.000018381 -0.000013255 0.000040627 39 1 0.000045874 -0.000020253 -0.000000917 40 1 0.000000457 -0.000001611 -0.000009148 41 1 -0.000034487 0.000037810 0.000055903 42 1 0.000046718 -0.000020018 -0.000005869 43 1 -0.000033481 0.000001460 0.000024521 44 1 -0.000133574 -0.000047263 -0.000073228 45 1 -0.000021565 0.000059312 0.000017533 46 1 0.000030356 0.000081288 0.000027388 47 1 0.000013052 -0.000002134 -0.000004531 48 1 0.000032123 0.000012924 -0.000058054 ------------------------------------------------------------------- Cartesian Forces: Max 0.001061520 RMS 0.000215870 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000785711 RMS 0.000144175 Search for a local minimum. Step number 6 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 DE= -4.46D-05 DEPred=-5.37D-05 R= 8.32D-01 TightC=F SS= 1.41D+00 RLast= 6.20D-02 DXNew= 4.2426D-01 1.8604D-01 Trust test= 8.32D-01 RLast= 6.20D-02 DXMaxT set to 2.52D-01 ITU= 1 1 0 -1 0 0 Eigenvalues --- 0.00260 0.00297 0.00640 0.00781 0.00802 Eigenvalues --- 0.01080 0.01105 0.01294 0.01499 0.01607 Eigenvalues --- 0.01656 0.01751 0.01797 0.01874 0.01983 Eigenvalues --- 0.02079 0.02107 0.02146 0.02157 0.02163 Eigenvalues --- 0.02191 0.02192 0.02209 0.02214 0.02220 Eigenvalues --- 0.02223 0.02229 0.02243 0.02252 0.02260 Eigenvalues --- 0.02272 0.02275 0.02289 0.02394 0.02464 Eigenvalues --- 0.02509 0.02543 0.03133 0.04291 0.04449 Eigenvalues --- 0.05046 0.05366 0.05469 0.05568 0.05616 Eigenvalues --- 0.05893 0.06906 0.07976 0.09499 0.12667 Eigenvalues --- 0.15622 0.15905 0.15998 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16003 0.16047 0.16258 0.17100 Eigenvalues --- 0.18548 0.19151 0.20792 0.21943 0.22052 Eigenvalues --- 0.22432 0.22837 0.23243 0.23538 0.23676 Eigenvalues --- 0.23756 0.24003 0.24570 0.24948 0.24990 Eigenvalues --- 0.24997 0.24998 0.25000 0.25184 0.25897 Eigenvalues --- 0.26665 0.27718 0.28937 0.29407 0.30043 Eigenvalues --- 0.30796 0.32767 0.33551 0.34484 0.34514 Eigenvalues --- 0.34623 0.34645 0.34748 0.34963 0.35239 Eigenvalues --- 0.35394 0.35504 0.35528 0.35556 0.35566 Eigenvalues --- 0.35610 0.35799 0.35888 0.36036 0.36266 Eigenvalues --- 0.38094 0.39829 0.40067 0.41975 0.42592 Eigenvalues --- 0.43250 0.43430 0.44473 0.45836 0.46206 Eigenvalues --- 0.46803 0.46834 0.46972 0.47140 0.47518 Eigenvalues --- 0.47876 0.48197 0.48265 0.50244 0.52120 Eigenvalues --- 0.52926 0.53661 0.53998 0.56266 0.59722 Eigenvalues --- 0.64151 0.64517 1.28061 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 2 RFO step: Lambda=-1.01747504D-05. DidBck=F Rises=F RFO-DIIS coefs: 0.68816 0.13809 0.03966 0.04325 0.09084 Iteration 1 RMS(Cart)= 0.00877557 RMS(Int)= 0.00001547 Iteration 2 RMS(Cart)= 0.00002639 RMS(Int)= 0.00000112 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000112 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27517 0.00006 0.00054 -0.00014 0.00040 3.27557 R2 3.24627 0.00008 -0.00015 0.00055 0.00040 3.24666 R3 2.55927 0.00019 -0.00008 0.00067 0.00059 2.55986 R4 2.54271 -0.00045 -0.00008 -0.00112 -0.00120 2.54151 R5 2.65573 -0.00061 -0.00011 -0.00139 -0.00149 2.65423 R6 1.84168 -0.00020 -0.00026 -0.00046 -0.00071 1.84097 R7 2.55540 0.00034 0.00036 -0.00009 0.00027 2.55567 R8 2.53964 -0.00002 -0.00014 0.00056 0.00042 2.54007 R9 2.73666 -0.00029 0.00028 -0.00154 -0.00126 2.73539 R10 2.49448 0.00006 -0.00006 0.00008 0.00003 2.49451 R11 2.56911 -0.00012 0.00014 -0.00038 -0.00023 2.56888 R12 2.49763 0.00025 0.00043 -0.00081 -0.00038 2.49725 R13 2.46223 0.00003 -0.00005 -0.00020 -0.00025 2.46197 R14 2.60724 0.00007 0.00020 -0.00029 -0.00009 2.60715 R15 2.19195 -0.00018 0.00010 -0.00033 -0.00023 2.19172 R16 2.04237 0.00009 0.00012 -0.00002 0.00010 2.04247 R17 2.04173 0.00003 -0.00003 0.00016 0.00013 2.04186 R18 2.93560 0.00001 0.00033 -0.00050 -0.00018 2.93543 R19 2.06033 0.00009 -0.00018 0.00049 0.00031 2.06064 R20 2.06030 0.00000 -0.00018 0.00039 0.00022 2.06051 R21 2.95454 0.00030 0.00043 -0.00044 -0.00001 2.95453 R22 2.88361 0.00008 0.00030 0.00003 0.00033 2.88394 R23 2.90188 -0.00005 -0.00010 -0.00001 -0.00011 2.90176 R24 2.84647 0.00042 0.00038 -0.00013 0.00025 2.84672 R25 2.06380 0.00000 -0.00019 0.00045 0.00025 2.06405 R26 2.06371 -0.00002 0.00001 -0.00008 -0.00007 2.06363 R27 2.06432 -0.00001 -0.00015 0.00023 0.00008 2.06440 R28 2.06393 0.00006 0.00010 -0.00002 0.00008 2.06402 R29 2.58138 -0.00012 -0.00006 0.00000 -0.00006 2.58132 R30 2.04046 0.00002 0.00006 -0.00006 0.00000 2.04045 R31 2.78682 -0.00005 -0.00002 -0.00012 -0.00013 2.78669 R32 2.71260 0.00002 -0.00027 0.00053 0.00026 2.71286 R33 2.64604 0.00001 0.00029 -0.00054 -0.00025 2.64580 R34 2.64523 0.00004 0.00039 -0.00064 -0.00025 2.64498 R35 2.61874 -0.00014 -0.00015 -0.00003 -0.00018 2.61856 R36 2.04913 0.00003 -0.00005 0.00021 0.00016 2.04929 R37 2.64479 0.00007 0.00037 -0.00050 -0.00013 2.64466 R38 2.04809 0.00004 0.00002 0.00008 0.00010 2.04819 R39 2.64400 0.00001 0.00022 -0.00039 -0.00017 2.64383 R40 2.61966 -0.00012 -0.00019 0.00007 -0.00012 2.61954 R41 2.04828 0.00005 0.00007 0.00002 0.00009 2.04837 R42 2.04764 0.00001 -0.00002 0.00006 0.00004 2.04768 R43 2.63385 -0.00001 0.00016 -0.00023 -0.00007 2.63378 R44 2.63598 -0.00002 -0.00009 0.00006 -0.00002 2.63596 R45 2.61750 0.00013 0.00010 0.00016 0.00025 2.61775 R46 2.04402 -0.00002 0.00000 -0.00008 -0.00008 2.04395 R47 2.61699 0.00004 0.00016 -0.00010 0.00006 2.61705 R48 2.62751 0.00001 -0.00014 0.00018 0.00004 2.62755 R49 2.04684 0.00000 0.00005 -0.00006 0.00000 2.04684 R50 2.61613 -0.00005 0.00005 -0.00020 -0.00015 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Maximum Force 0.000786 0.000002 NO RMS Force 0.000144 0.000001 NO Maximum Displacement 0.037393 0.000006 NO RMS Displacement 0.008779 0.000004 NO Predicted change in Energy=-1.356349D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.994903 7.918544 6.673038 2 9 0 -2.008472 10.812006 2.836811 3 9 0 2.410280 9.473126 -0.001397 4 8 0 1.073373 8.393054 4.469242 5 7 0 1.118904 11.168068 5.085007 6 7 0 2.152048 10.905627 5.917316 7 7 0 2.704415 12.544447 4.460314 8 7 0 -0.510665 7.359411 6.486555 9 7 0 3.792873 4.284932 11.977627 10 6 0 3.073661 11.755468 5.503920 11 6 0 1.468421 12.140287 4.225151 12 6 0 -0.103541 10.395269 5.145718 13 6 0 -0.064218 9.169124 4.192853 14 6 0 -1.364958 8.320367 4.372099 15 6 0 -1.375801 7.105556 3.432943 16 6 0 -1.498830 7.858529 5.799712 17 6 0 -2.210785 7.229367 8.037561 18 6 0 -0.891340 7.004994 7.764401 19 6 0 2.997604 4.749204 11.272537 20 6 0 0.109389 6.428808 8.681544 21 6 0 -0.109527 6.399085 10.064099 22 6 0 0.831701 5.845903 10.917445 23 6 0 2.017237 5.319283 10.392319 24 6 0 2.251730 5.351328 9.013427 25 6 0 1.301126 5.903383 8.168951 26 6 0 0.061786 9.653337 2.751088 27 6 0 1.187195 9.327406 1.996285 28 6 0 1.311698 9.802518 0.701027 29 6 0 0.350885 10.602990 0.106061 30 6 0 -0.777462 10.934469 0.847870 31 6 0 -0.900428 10.458959 2.142125 32 1 0 4.044324 11.812701 5.975858 33 1 0 0.800693 12.518471 3.464488 34 1 0 0.907880 7.948698 5.320256 35 1 0 -2.219012 8.959397 4.137060 36 1 0 -2.759897 7.013114 8.941770 37 1 0 -1.013426 6.825925 10.484552 38 1 0 0.656630 5.828503 11.986924 39 1 0 3.171242 4.943528 8.609519 40 1 0 1.476646 5.924551 7.099886 41 1 0 1.961095 8.707729 2.428673 42 1 0 0.482825 10.957120 -0.909012 43 1 0 -1.561332 11.557543 0.434241 44 1 0 -0.944466 11.045190 4.901765 45 1 0 -0.208343 10.059826 6.177908 46 1 0 -0.496507 6.483291 3.612261 47 1 0 -2.272336 6.504302 3.600663 48 1 0 -1.368774 7.428272 2.389499 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.905283 0.000000 3 F 8.728162 5.419723 0.000000 4 O 4.651102 4.244281 4.789623 0.000000 5 N 5.477650 3.868028 5.514707 2.842875 0.000000 6 N 5.998741 5.177663 6.095072 3.094104 1.352405 7 N 7.666639 5.277160 5.424611 4.460319 2.190550 8 N 2.553203 5.242562 7.422482 2.765347 4.373293 9 N 9.349637 12.641708 13.127297 8.980433 10.101280 10 C 7.274358 5.816499 5.996472 4.046917 2.083651 11 C 6.613360 3.972480 5.085721 3.775897 1.344145 12 C 4.102053 3.022164 5.801934 2.419010 1.447507 13 C 4.037844 2.884100 4.879272 1.404560 2.488271 14 C 2.848246 2.996578 5.891412 2.441348 3.845413 15 C 3.712231 3.807022 5.633337 2.954661 5.045481 16 C 1.733359 4.214444 7.179202 2.944843 4.279764 17 C 1.718060 6.318546 9.540102 4.987260 5.942875 18 C 2.539808 6.326331 8.792042 4.079814 5.343353 19 C 8.192085 11.531688 12.237728 7.953938 9.111358 20 C 3.986231 7.606487 9.484484 4.746684 6.034466 21 C 4.704620 8.678338 10.821893 6.056203 7.003114 22 C 6.078958 9.900778 11.613345 6.937269 7.900965 23 C 6.760973 10.171628 11.199921 6.739569 7.948763 24 C 6.292470 9.280027 9.913698 5.593768 7.109869 25 C 4.975390 7.967417 8.984869 4.465219 6.104164 26 C 5.266360 2.373990 3.622716 2.358744 2.976421 27 C 6.430152 3.622541 2.346893 2.646032 3.596235 28 C 7.600071 4.074821 1.344909 4.030239 4.595778 29 C 7.843834 3.614865 2.351435 4.944002 5.069425 30 C 6.924264 2.342279 3.608113 4.795698 4.648022 31 C 5.600866 1.354618 4.065384 3.685014 3.638831 32 H 8.074728 6.891396 6.623540 4.773932 3.125260 33 H 6.772051 3.346253 4.886436 4.254757 2.133291 34 H 4.130696 4.782377 5.735946 0.974200 3.234844 35 H 2.848959 2.273132 6.230657 3.357214 4.113212 36 H 2.454012 7.229574 10.618975 6.049934 6.869014 37 H 4.432574 8.681411 11.343922 6.557025 7.249560 38 H 6.777857 10.754656 12.652210 7.954002 8.738484 39 H 7.114916 9.725873 9.759313 5.782921 7.441718 40 H 4.914566 7.362545 7.993265 3.629935 5.628693 41 H 6.572622 4.511321 2.587053 2.247441 3.717346 42 H 8.877782 4.500979 2.596360 5.987386 6.031365 43 H 7.363424 2.555015 4.506471 5.765144 5.381912 44 H 4.137344 2.334634 6.145462 3.360443 2.075131 45 H 3.548967 3.869000 6.736855 2.709329 2.045535 46 H 4.203605 4.650283 5.517884 2.616513 5.169688 47 H 3.458565 4.382854 6.611781 3.938983 5.954368 48 H 4.607968 3.472600 4.917221 3.349660 5.238357 6 7 8 9 10 6 N 0.000000 7 N 2.261347 0.000000 8 N 4.470987 6.428607 0.000000 9 N 9.124323 11.221154 7.623957 0.000000 10 C 1.320036 1.359391 5.756585 9.911359 0.000000 11 C 2.203441 1.321488 5.646902 11.278766 2.088093 12 C 2.437932 3.601856 3.343654 9.959580 3.474632 13 C 3.301674 4.373748 2.955578 9.966704 4.272512 14 C 4.630399 5.866040 2.474708 10.036534 5.725580 15 C 5.749641 6.876424 3.183937 10.377029 6.760794 16 C 4.756842 6.435766 1.302821 8.884782 6.015089 17 C 6.086431 8.075021 2.304981 7.761296 7.404748 18 C 5.280992 7.384578 1.379644 6.862350 6.587717 19 C 8.203348 10.356551 6.482805 1.159807 9.075818 20 C 5.644052 7.871085 2.463425 5.387803 6.874409 21 C 6.528359 8.779872 3.725851 4.833213 7.721319 22 C 7.235014 9.490632 4.870877 3.511289 8.321995 23 C 7.158985 9.373574 5.080099 2.595374 8.150887 24 C 6.359724 8.525064 4.248330 3.506965 7.348824 25 C 5.551251 7.734788 2.869331 4.830548 6.670170 26 C 3.995300 4.273577 4.420804 11.307952 4.590035 27 C 4.335459 4.326980 5.188281 11.482303 4.664519 28 C 5.397472 4.856962 6.539274 12.796940 5.475975 29 C 6.091507 5.316755 7.209284 13.881614 6.154559 30 C 5.855095 5.269274 6.681840 13.746846 6.097867 31 C 4.875365 4.766357 5.350998 12.525285 5.364325 32 H 2.099266 2.151204 6.390659 9.630771 1.080828 33 H 3.231685 2.148605 6.121148 12.215475 3.147672 34 H 3.263107 5.008787 1.928674 8.128158 4.383587 35 H 5.105222 6.098952 3.316404 10.930136 6.139927 36 H 6.958893 8.974285 3.347693 7.719987 8.266748 37 H 6.893754 9.100290 4.064647 5.637945 8.112421 38 H 8.053174 10.293065 5.827548 3.495529 9.110450 39 H 6.620675 8.672243 4.888753 3.487739 7.487108 40 H 5.163891 7.231721 2.526738 5.643191 6.252772 41 H 4.127693 4.404600 4.939025 10.681716 4.470308 42 H 7.027639 6.023681 8.284017 14.884218 6.962434 43 H 6.654193 5.948096 7.440343 14.656334 6.871970 44 H 3.261781 3.969507 4.035432 10.872501 4.124612 45 H 2.520859 4.196144 2.734758 9.110207 3.755131 46 H 5.646697 6.906716 3.004889 9.654580 6.642313 47 H 6.656855 7.873399 3.487559 10.577612 7.731547 48 H 6.077309 6.859621 4.186522 11.333816 6.939702 11 12 13 14 15 11 C 0.000000 12 C 2.522617 0.000000 13 C 3.343327 1.553360 0.000000 14 C 4.758300 2.548504 1.563471 0.000000 15 C 5.836584 3.921027 2.560474 1.535545 0.000000 16 C 5.442175 2.968095 2.521461 1.506418 2.486706 17 C 7.224137 4.777673 4.811672 3.916799 4.681350 18 C 6.668284 4.355697 4.257176 3.669092 4.359627 19 C 10.326286 8.890054 8.890016 8.910735 9.281073 20 C 7.370712 5.317914 5.261921 4.931836 5.496507 21 C 8.339343 6.337192 6.492049 6.137288 6.787841 22 C 9.209315 7.408390 7.554244 7.334156 7.904275 23 C 9.212017 7.601984 7.588617 7.529196 7.945841 24 C 8.344527 6.778482 6.570930 6.590717 6.883175 25 C 7.381092 5.593753 5.323400 5.231243 5.571439 26 C 3.215027 2.512379 1.526114 2.537732 3.003793 27 C 3.599893 3.567248 2.532982 3.629339 3.683687 28 C 4.231923 4.702077 3.806203 4.778915 4.686109 29 C 4.536416 5.064365 4.350879 5.133572 5.126561 30 C 4.231313 4.383652 3.848905 4.427061 4.658454 31 C 3.574535 3.108159 2.562890 3.124443 3.624570 32 H 3.131704 4.461282 5.200743 6.635418 7.615864 33 H 1.080505 2.855199 3.535069 4.810185 5.834190 34 H 4.368396 2.653139 1.924955 2.490569 3.080266 35 H 4.870624 2.748515 2.165695 1.092250 2.154881 36 H 8.149421 5.736306 5.870884 4.953449 5.680796 37 H 8.578002 6.486236 6.780638 6.302302 7.066449 38 H 10.037069 8.260467 8.510400 8.263278 8.884382 39 H 8.597420 7.241795 6.915981 7.066532 7.221281 40 H 6.848325 5.128653 4.620861 4.610366 4.793506 41 H 3.905447 3.806947 2.725272 3.871638 3.835413 42 H 5.360122 6.108949 5.433711 6.185216 6.094391 43 H 4.887738 5.066956 4.698197 5.101430 5.370924 44 H 2.734788 1.090442 2.190209 2.807493 4.226607 45 H 3.309548 1.090376 2.180496 2.761236 4.198274 46 H 6.019816 4.220129 2.781665 2.169427 1.092028 47 H 6.793201 4.714922 3.511090 2.171760 1.092434 48 H 5.798481 4.242714 2.825689 2.174063 1.092232 16 17 18 19 20 16 C 0.000000 17 C 2.431191 0.000000 18 C 2.226560 1.365977 0.000000 19 C 7.735479 6.613894 5.702587 0.000000 20 C 3.596585 2.537482 1.474652 4.228015 0.000000 21 C 4.716475 3.035047 2.503391 3.719771 1.400096 22 C 5.972707 4.411850 3.775453 2.453564 2.420902 23 C 6.316845 5.202833 4.267012 1.435582 2.792433 24 C 5.539018 4.938965 3.764779 2.454070 2.420895 25 C 4.156398 3.756197 2.486789 3.720539 1.399665 26 C 3.866648 6.243957 5.749389 10.260830 6.750567 27 C 4.882457 7.241895 6.556300 10.501732 7.365882 28 C 6.137976 8.535439 7.910169 11.837866 8.747348 29 C 6.585680 8.991784 8.552127 12.882629 9.540493 30 C 5.873885 8.214247 7.955636 12.695760 9.080415 31 C 4.527501 6.848610 6.598481 11.452527 7.747634 32 H 6.811245 8.023961 7.118547 8.890637 7.196579 33 H 5.697029 7.612924 7.193794 11.231811 8.048576 34 H 2.455659 4.198482 3.178304 7.073427 3.774375 35 H 2.120138 4.266964 4.328974 9.790498 5.698918 36 H 3.489634 1.079761 2.208567 6.611096 2.939716 37 H 4.821785 2.753942 2.728771 4.584982 2.160846 38 H 6.859198 5.077593 4.648660 2.674958 3.403730 39 H 6.180762 5.875237 4.633405 2.675739 3.403849 40 H 3.779442 4.022304 2.686317 4.594102 2.150653 41 H 4.904705 7.144911 6.285355 9.744650 6.908016 42 H 7.650830 10.059465 9.629939 13.901528 10.612437 43 H 6.517276 8.772991 8.654816 13.586980 9.854604 44 H 3.356849 5.098754 4.951838 9.786016 6.058739 45 H 2.579554 3.934410 3.509338 8.027207 4.421927 46 H 2.771440 4.804026 4.203373 8.596261 5.105655 47 H 2.695934 4.496173 4.415264 9.471552 5.611921 48 H 3.439708 5.713944 5.412641 10.254318 6.540162 21 22 23 24 25 21 C 0.000000 22 C 1.385683 0.000000 23 C 2.407660 1.399493 0.000000 24 C 2.788770 2.426184 1.399055 0.000000 25 C 2.413970 2.788886 2.407769 1.386200 0.000000 26 C 8.006225 9.043158 8.999790 7.906960 6.704577 27 C 8.680218 9.583023 9.340632 8.135276 7.059654 28 C 10.063317 10.966330 10.701323 9.475903 8.424562 29 C 10.818841 11.821467 11.683381 10.513531 9.380803 30 C 10.293432 11.396458 11.420909 10.345230 9.123080 31 C 8.936766 10.064134 10.148632 9.123529 7.869101 32 H 7.954586 8.387068 8.110406 7.361356 6.874215 33 H 9.046008 10.003534 10.064946 9.179552 8.132761 34 H 5.093179 5.979639 5.819821 4.710815 3.528884 35 H 6.792270 8.060665 8.385971 7.535559 6.163339 36 H 2.942978 4.262071 5.272017 5.280442 4.280265 37 H 1.084438 2.133620 3.385764 3.872968 3.401506 38 H 2.147048 1.083854 2.157157 3.407891 3.872713 39 H 3.872711 3.407969 2.156686 1.083949 2.147732 40 H 3.395245 3.872453 3.390974 2.142657 1.083584 41 H 8.241180 9.029110 8.654731 7.396545 6.422671 42 H 11.896879 12.888419 12.722409 11.532941 10.422058 43 H 11.020508 12.175672 12.283540 11.254287 9.999446 44 H 6.995221 8.147132 8.467814 7.716314 6.492717 45 H 5.339783 6.426668 6.722144 6.021801 4.849616 46 H 6.463982 7.452256 7.324139 6.164961 4.932667 47 H 6.816511 7.975201 8.119809 7.148044 5.830951 48 H 7.845026 8.948288 8.941926 7.829315 6.546428 26 27 28 29 30 26 C 0.000000 27 C 1.393737 0.000000 28 C 2.405678 1.385253 0.000000 29 C 2.825171 2.428884 1.384884 0.000000 30 C 2.442924 2.785927 2.380645 1.390441 0.000000 31 C 1.394891 2.379044 2.720511 2.394178 1.384315 32 H 5.560809 5.493348 6.271516 7.039844 7.093460 33 H 3.043668 3.533823 3.908228 3.892355 3.441849 34 H 3.197232 3.609381 4.993695 5.877358 5.635374 35 H 2.757627 4.039875 4.998308 5.055167 4.098505 36 H 7.297754 8.317165 9.605649 10.031646 9.209684 37 H 8.304023 9.118707 10.487310 11.128371 10.478619 38 H 10.014183 10.598900 11.983045 12.807971 12.337181 39 H 8.134631 8.178612 9.466357 10.596826 10.570091 40 H 5.900654 6.140843 7.484065 8.489330 8.322739 41 H 2.146043 1.081610 2.145935 3.402840 3.867429 42 H 3.908127 3.404828 2.147641 1.083139 2.162284 43 H 3.410028 3.868836 3.377217 2.162278 1.083402 44 H 2.752309 3.992063 4.927546 4.987208 4.058843 45 H 3.461400 4.468773 5.689723 6.121690 5.431224 46 H 3.332042 3.679025 4.770970 5.475713 5.247264 47 H 4.010777 4.744713 5.668459 5.991058 5.425763 48 H 2.669862 3.208474 3.958903 4.272019 3.875524 31 32 33 34 35 31 C 0.000000 32 H 6.401616 0.000000 33 H 2.980612 4.162479 0.000000 34 H 4.435302 5.019723 4.933375 0.000000 35 H 2.822607 7.124037 4.715716 3.492695 0.000000 36 H 7.846441 8.839123 8.543265 5.238633 5.212084 37 H 9.099878 8.412913 9.218319 5.623343 6.804102 38 H 10.990251 9.133456 10.835513 7.000201 8.927048 39 H 9.424736 7.408372 9.458891 4.997310 8.073719 40 H 7.126762 6.521251 7.559948 2.754587 5.625524 41 H 3.367081 5.153951 4.115969 3.169643 4.522744 42 H 3.386885 7.798572 4.654714 6.930732 6.062479 43 H 2.135544 7.886571 3.960422 6.556974 4.570970 44 H 2.821562 5.160501 2.698500 3.632435 2.561206 45 H 4.114101 4.604190 3.798122 2.537397 3.069006 46 H 4.257980 7.389747 6.174785 2.652729 3.061624 47 H 4.432695 8.586085 6.755168 3.893206 2.513575 48 H 3.076622 7.834974 5.636694 3.747444 2.474109 36 37 38 39 40 36 H 0.000000 37 H 2.337814 0.000000 38 H 4.727465 2.457856 0.000000 39 H 6.290627 4.956875 4.302711 0.000000 40 H 4.746136 4.297546 4.956288 2.472459 0.000000 41 H 8.220700 8.791254 10.067360 7.337337 5.459029 42 H 11.095419 12.211422 13.879412 11.575547 9.510882 43 H 9.719384 11.121922 13.084561 11.531592 9.240710 44 H 5.989580 6.998176 8.942976 8.241163 6.075728 45 H 4.840643 5.445500 7.238574 6.596274 4.559576 46 H 5.814406 6.900217 8.479001 6.387162 4.045869 47 H 5.387395 7.005442 8.908699 7.560238 5.160963 48 H 6.711173 8.125206 9.938415 8.091622 5.704853 41 42 43 44 45 41 H 0.000000 42 H 4.287795 0.000000 43 H 4.950423 2.518614 0.000000 44 H 4.474616 5.984149 4.538920 0.000000 45 H 4.537773 7.176857 6.087975 1.772388 0.000000 46 H 3.519775 6.435538 6.081257 4.761766 4.411031 47 H 4.914325 6.910548 6.005581 4.906707 4.852217 48 H 3.567432 5.173138 4.572853 4.424208 4.756440 46 47 48 46 H 0.000000 47 H 1.775991 0.000000 48 H 1.774538 1.771176 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2319416 0.0729919 0.0655209 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.4929691285 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4505086954 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-13308.chk" B after Tr= -0.006640 0.003287 -0.004811 Rot= 1.000000 -0.000133 -0.000062 0.000136 Ang= -0.02 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40384683. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 3653. Iteration 1 A*A^-1 deviation from orthogonality is 2.39D-15 for 2149 333. Iteration 1 A^-1*A deviation from unit magnitude is 4.66D-15 for 3650. Iteration 1 A^-1*A deviation from orthogonality is 3.58D-15 for 2356 1318. Error on total polarization charges = 0.01037 SCF Done: E(RwB97XD) = -1794.99734581 A.U. after 9 cycles NFock= 9 Conv=0.80D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000106247 0.000182560 0.000148325 2 9 0.000049298 0.000050917 0.000007967 3 9 -0.000002045 0.000000538 0.000017461 4 8 0.000062336 0.000025825 -0.000023086 5 7 0.000088201 -0.000028061 0.000000484 6 7 0.000007226 0.000013585 -0.000100061 7 7 0.000001952 -0.000015718 0.000015579 8 7 0.000201563 0.000037007 -0.000011314 9 7 -0.000035486 0.000083159 0.000277970 10 6 0.000111756 0.000028342 0.000090626 11 6 -0.000035391 0.000050680 -0.000054921 12 6 -0.000092845 0.000157268 0.000021076 13 6 0.000090537 -0.000126546 0.000111882 14 6 -0.000125875 -0.000061133 -0.000019986 15 6 -0.000000668 0.000009646 -0.000053303 16 6 -0.000157872 -0.000108616 -0.000041614 17 6 -0.000059288 -0.000177624 -0.000000217 18 6 -0.000056363 0.000158472 -0.000014229 19 6 0.000103135 -0.000181839 -0.000594742 20 6 -0.000073888 0.000042035 0.000005318 21 6 -0.000059917 0.000018025 0.000174618 22 6 -0.000146076 0.000076669 0.000054570 23 6 -0.000084331 0.000100766 0.000240347 24 6 0.000119970 -0.000034880 -0.000118192 25 6 0.000150579 -0.000074011 -0.000030471 26 6 0.000016665 0.000021078 0.000019507 27 6 -0.000017335 0.000020449 0.000019463 28 6 0.000066689 -0.000029903 -0.000071418 29 6 -0.000070506 0.000046168 0.000055133 30 6 -0.000009099 0.000025542 -0.000019997 31 6 -0.000028613 -0.000097278 -0.000074416 32 1 0.000010047 -0.000009629 0.000011648 33 1 -0.000004930 -0.000014530 0.000028288 34 1 -0.000125526 -0.000012606 -0.000034502 35 1 0.000022070 -0.000125013 0.000033623 36 1 -0.000028044 -0.000026424 -0.000001344 37 1 0.000020864 -0.000026257 0.000018822 38 1 -0.000050219 0.000020233 0.000002875 39 1 0.000013616 -0.000005009 -0.000046177 40 1 0.000033485 -0.000019156 0.000006756 41 1 -0.000001449 -0.000021046 0.000001602 42 1 -0.000003239 0.000004490 -0.000011730 43 1 0.000012557 -0.000000902 -0.000001819 44 1 -0.000013069 -0.000061839 0.000048986 45 1 -0.000045666 0.000024061 -0.000057626 46 1 0.000005421 -0.000001791 0.000014341 47 1 0.000037701 0.000048904 -0.000006587 48 1 -0.000004176 0.000013392 -0.000039516 ------------------------------------------------------------------- Cartesian Forces: Max 0.000594742 RMS 0.000089559 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000567823 RMS 0.000063155 Search for a local minimum. Step number 7 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 DE= -7.63D-06 DEPred=-1.36D-05 R= 5.62D-01 TightC=F SS= 1.41D+00 RLast= 3.29D-02 DXNew= 4.2426D-01 9.8718D-02 Trust test= 5.62D-01 RLast= 3.29D-02 DXMaxT set to 2.52D-01 ITU= 1 1 1 0 -1 0 0 Eigenvalues --- 0.00259 0.00295 0.00532 0.00730 0.00835 Eigenvalues --- 0.01089 0.01107 0.01270 0.01496 0.01624 Eigenvalues --- 0.01647 0.01758 0.01797 0.01898 0.01988 Eigenvalues --- 0.02107 0.02114 0.02157 0.02163 0.02191 Eigenvalues --- 0.02191 0.02207 0.02210 0.02218 0.02219 Eigenvalues --- 0.02222 0.02243 0.02251 0.02255 0.02263 Eigenvalues --- 0.02273 0.02279 0.02381 0.02455 0.02484 Eigenvalues --- 0.02535 0.03016 0.03609 0.04409 0.04714 Eigenvalues --- 0.05141 0.05445 0.05460 0.05613 0.05628 Eigenvalues --- 0.05889 0.06871 0.08008 0.09476 0.12597 Eigenvalues --- 0.15550 0.15900 0.15997 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16001 0.16018 0.16058 0.16451 0.17698 Eigenvalues --- 0.18559 0.19150 0.20841 0.21863 0.22038 Eigenvalues --- 0.22371 0.22811 0.23203 0.23513 0.23651 Eigenvalues --- 0.23870 0.24049 0.24532 0.24902 0.24995 Eigenvalues --- 0.24998 0.24999 0.25148 0.25307 0.25977 Eigenvalues --- 0.26949 0.27826 0.28928 0.29391 0.30032 Eigenvalues --- 0.30741 0.32090 0.33142 0.34494 0.34516 Eigenvalues --- 0.34626 0.34693 0.34845 0.34983 0.35204 Eigenvalues --- 0.35395 0.35500 0.35510 0.35557 0.35569 Eigenvalues --- 0.35612 0.35800 0.35894 0.36035 0.36140 Eigenvalues --- 0.38217 0.39719 0.40156 0.41963 0.42598 Eigenvalues --- 0.43192 0.43406 0.43658 0.45840 0.46735 Eigenvalues --- 0.46799 0.46830 0.46979 0.47145 0.47538 Eigenvalues --- 0.47880 0.48218 0.48469 0.50231 0.52039 Eigenvalues --- 0.52695 0.53662 0.54011 0.56063 0.59697 Eigenvalues --- 0.64079 0.64445 1.28114 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 3 RFO step: Lambda=-2.97154219D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.68639 0.29835 0.00859 0.00084 0.00582 Iteration 1 RMS(Cart)= 0.00295502 RMS(Int)= 0.00001665 Iteration 2 RMS(Cart)= 0.00001746 RMS(Int)= 0.00000016 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000016 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27557 0.00003 -0.00011 0.00014 0.00003 3.27560 R2 3.24666 -0.00004 -0.00014 0.00029 0.00015 3.24681 R3 2.55986 -0.00002 -0.00020 0.00045 0.00025 2.56011 R4 2.54151 -0.00001 0.00039 -0.00089 -0.00049 2.54102 R5 2.65423 -0.00007 0.00048 -0.00121 -0.00072 2.65351 R6 1.84097 0.00000 0.00023 -0.00044 -0.00021 1.84076 R7 2.55567 0.00002 -0.00007 0.00012 0.00006 2.55573 R8 2.54007 0.00003 -0.00015 0.00037 0.00022 2.54029 R9 2.73539 0.00016 0.00043 -0.00082 -0.00039 2.73500 R10 2.49451 0.00001 -0.00001 0.00006 0.00005 2.49456 R11 2.56888 0.00003 0.00008 -0.00020 -0.00012 2.56876 R12 2.49725 0.00007 0.00015 -0.00033 -0.00018 2.49707 R13 2.46197 0.00007 0.00009 -0.00009 -0.00001 2.46197 R14 2.60715 0.00004 0.00004 -0.00008 -0.00004 2.60711 R15 2.19172 0.00011 0.00008 -0.00016 -0.00008 2.19163 R16 2.04247 0.00001 -0.00002 0.00006 0.00004 2.04251 R17 2.04186 -0.00002 -0.00004 0.00008 0.00003 2.04189 R18 2.93543 0.00012 0.00008 0.00000 0.00008 2.93550 R19 2.06064 -0.00004 -0.00011 0.00024 0.00013 2.06077 R20 2.06051 -0.00006 -0.00008 0.00013 0.00005 2.06056 R21 2.95453 0.00008 0.00004 0.00006 0.00010 2.95463 R22 2.88394 0.00006 -0.00010 0.00028 0.00018 2.88412 R23 2.90176 0.00000 0.00003 -0.00005 -0.00002 2.90174 R24 2.84672 0.00005 -0.00004 0.00021 0.00016 2.84688 R25 2.06405 -0.00010 -0.00009 0.00008 -0.00001 2.06405 R26 2.06363 0.00001 0.00002 -0.00004 -0.00002 2.06362 R27 2.06440 -0.00006 -0.00003 0.00001 -0.00002 2.06438 R28 2.06402 0.00004 -0.00002 0.00010 0.00008 2.06410 R29 2.58132 0.00000 0.00001 -0.00003 -0.00002 2.58130 R30 2.04045 0.00002 0.00000 0.00001 0.00001 2.04047 R31 2.78669 -0.00001 0.00004 -0.00012 -0.00008 2.78661 R32 2.71286 -0.00011 -0.00010 0.00013 0.00003 2.71289 R33 2.64580 0.00013 0.00010 -0.00011 -0.00002 2.64578 R34 2.64498 0.00019 0.00010 -0.00007 0.00003 2.64501 R35 2.61856 -0.00009 0.00005 -0.00020 -0.00015 2.61841 R36 2.04929 -0.00002 -0.00005 0.00011 0.00005 2.04934 R37 2.64466 0.00020 0.00006 0.00004 0.00010 2.64476 R38 2.04819 0.00001 -0.00003 0.00009 0.00006 2.04824 R39 2.64383 0.00008 0.00007 -0.00010 -0.00003 2.64380 R40 2.61954 -0.00010 0.00003 -0.00016 -0.00013 2.61941 R41 2.04837 0.00003 -0.00003 0.00010 0.00007 2.04844 R42 2.04768 0.00000 -0.00001 0.00004 0.00002 2.04770 R43 2.63378 0.00001 0.00003 -0.00009 -0.00006 2.63372 R44 2.63596 0.00001 0.00000 0.00003 0.00003 2.63600 R45 2.61775 0.00005 -0.00008 0.00022 0.00015 2.61789 R46 2.04395 0.00001 0.00003 -0.00004 -0.00002 2.04393 R47 2.61705 0.00005 -0.00001 0.00005 0.00004 2.61709 R48 2.62755 -0.00004 -0.00002 0.00003 0.00001 2.62757 R49 2.04684 0.00001 0.00000 0.00000 0.00000 2.04684 R50 2.61598 0.00000 0.00005 -0.00014 -0.00009 2.61589 R51 2.04733 -0.00001 -0.00002 0.00005 0.00002 2.04736 A1 1.56314 0.00005 -0.00006 0.00025 0.00019 1.56334 A2 1.86120 -0.00019 -0.00010 -0.00035 -0.00045 1.86075 A3 1.91283 -0.00004 0.00032 -0.00075 -0.00044 1.91240 A4 2.11267 0.00000 -0.00017 0.00057 0.00040 2.11306 A5 2.25568 0.00004 -0.00016 0.00027 0.00011 2.25579 A6 1.78819 0.00009 -0.00048 0.00115 0.00067 1.78887 A7 1.78561 0.00005 -0.00045 0.00105 0.00060 1.78621 A8 1.95782 -0.00007 -0.00013 0.00025 0.00012 1.95794 A9 2.00914 -0.00008 0.00054 -0.00129 -0.00075 2.00839 A10 2.12276 0.00003 -0.00030 0.00066 0.00036 2.12311 A11 2.15127 0.00005 -0.00024 0.00063 0.00039 2.15166 A12 1.92899 -0.00001 0.00007 -0.00016 -0.00009 1.92890 A13 2.14458 -0.00002 0.00005 -0.00009 -0.00004 2.14454 A14 2.20959 0.00003 -0.00012 0.00026 0.00014 2.20973 A15 1.95445 0.00001 0.00016 -0.00016 0.00001 1.95446 A16 1.90042 0.00004 -0.00017 0.00061 0.00044 1.90086 A17 1.85992 0.00000 -0.00005 0.00008 0.00003 1.85996 A18 1.93131 0.00000 0.00046 -0.00100 -0.00054 1.93077 A19 1.91802 -0.00003 -0.00031 0.00046 0.00014 1.91816 A20 1.89760 -0.00003 -0.00012 0.00006 -0.00006 1.89754 A21 1.91340 0.00003 -0.00035 0.00087 0.00052 1.91391 A22 1.92977 -0.00009 0.00003 -0.00032 -0.00029 1.92948 A23 1.86956 0.00001 0.00006 -0.00028 -0.00022 1.86935 A24 1.91466 0.00004 -0.00009 0.00041 0.00033 1.91499 A25 1.90833 -0.00004 0.00028 -0.00059 -0.00031 1.90802 A26 1.92756 0.00004 0.00006 -0.00010 -0.00004 1.92752 A27 1.94468 -0.00008 0.00023 -0.00081 -0.00058 1.94410 A28 1.92732 -0.00013 -0.00027 0.00037 0.00011 1.92742 A29 1.88414 0.00011 0.00014 0.00004 0.00018 1.88433 A30 1.91393 0.00017 0.00005 0.00014 0.00019 1.91412 A31 1.90257 -0.00005 -0.00007 0.00004 -0.00003 1.90254 A32 1.89000 -0.00002 -0.00009 0.00024 0.00015 1.89015 A33 1.92270 -0.00001 0.00033 -0.00084 -0.00051 1.92219 A34 1.92550 -0.00002 -0.00023 0.00050 0.00027 1.92577 A35 1.92890 0.00001 -0.00002 0.00009 0.00008 1.92897 A36 1.89861 0.00001 -0.00009 0.00023 0.00013 1.89874 A37 1.89658 0.00001 0.00013 -0.00029 -0.00016 1.89642 A38 1.89080 0.00000 -0.00014 0.00033 0.00020 1.89100 A39 1.98482 -0.00001 0.00013 -0.00034 -0.00021 1.98461 A40 2.14547 0.00013 -0.00001 0.00050 0.00049 2.14596 A41 2.15276 -0.00011 -0.00011 -0.00013 -0.00025 2.15251 A42 1.92614 -0.00006 0.00010 -0.00035 -0.00026 1.92589 A43 2.10986 0.00001 -0.00015 0.00035 0.00019 2.11005 A44 2.24694 0.00004 0.00008 0.00000 0.00008 2.24702 A45 1.99275 0.00009 -0.00004 0.00018 0.00014 1.99290 A46 2.08194 -0.00006 0.00003 -0.00018 -0.00015 2.08179 A47 2.20845 -0.00002 0.00000 -0.00001 0.00000 2.20845 A48 2.11336 -0.00001 -0.00004 0.00009 0.00005 2.11341 A49 2.09061 -0.00006 0.00000 -0.00009 -0.00009 2.09051 A50 2.07922 0.00006 0.00005 0.00000 0.00004 2.07926 A51 2.10643 -0.00006 -0.00004 -0.00002 -0.00006 2.10637 A52 2.09998 0.00006 0.00011 -0.00012 -0.00001 2.09997 A53 2.07663 0.00000 -0.00007 0.00013 0.00006 2.07669 A54 2.08812 -0.00004 -0.00010 0.00020 0.00010 2.08821 A55 2.09943 -0.00004 -0.00014 0.00020 0.00006 2.09949 A56 2.09560 0.00007 0.00024 -0.00040 -0.00015 2.09544 A57 2.09193 0.00007 -0.00003 0.00027 0.00024 2.09217 A58 2.09317 -0.00019 -0.00021 0.00010 -0.00011 2.09307 A59 2.09807 0.00011 0.00023 -0.00037 -0.00014 2.09794 A60 2.08818 -0.00009 -0.00020 0.00031 0.00011 2.08829 A61 2.09534 0.00008 0.00025 -0.00041 -0.00017 2.09518 A62 2.09966 0.00001 -0.00005 0.00010 0.00005 2.09971 A63 2.10631 0.00001 0.00006 -0.00012 -0.00006 2.10625 A64 2.08507 0.00004 0.00010 -0.00012 -0.00002 2.08505 A65 2.09179 -0.00004 -0.00017 0.00025 0.00008 2.09187 A66 2.09914 0.00000 -0.00003 0.00000 -0.00002 2.09912 A67 2.13973 0.00004 0.00008 -0.00010 -0.00002 2.13970 A68 2.04389 -0.00003 -0.00005 0.00009 0.00004 2.04393 A69 2.09295 0.00002 -0.00003 0.00007 0.00004 2.09300 A70 2.08890 -0.00001 0.00016 -0.00041 -0.00025 2.08865 A71 2.10132 0.00000 -0.00013 0.00034 0.00021 2.10152 A72 2.06891 0.00000 -0.00016 0.00035 0.00019 2.06910 A73 2.07590 0.00003 0.00005 -0.00007 -0.00002 2.07588 A74 2.13837 -0.00003 0.00012 -0.00029 -0.00017 2.13821 A75 2.06190 0.00002 -0.00009 0.00021 0.00013 2.06203 A76 2.10259 -0.00001 0.00021 -0.00047 -0.00026 2.10233 A77 2.11869 -0.00001 -0.00012 0.00026 0.00014 2.11882 A78 2.08173 -0.00001 0.00001 -0.00004 -0.00003 2.08170 A79 2.11831 0.00000 -0.00013 0.00029 0.00016 2.11846 A80 2.08315 0.00001 0.00012 -0.00025 -0.00013 2.08302 A81 2.08391 -0.00001 -0.00003 0.00007 0.00004 2.08394 A82 2.05172 -0.00003 0.00000 -0.00004 -0.00004 2.05168 A83 2.14752 0.00004 0.00003 -0.00004 -0.00001 2.14751 A84 3.14797 -0.00057 -0.00316 -0.01286 -0.01602 3.13195 A85 3.14421 -0.00015 -0.00121 -0.00242 -0.00363 3.14058 D1 0.00258 -0.00012 -0.00163 -0.00003 -0.00166 0.00093 D2 3.12721 -0.00005 -0.00115 0.00143 0.00027 3.12748 D3 0.00569 0.00012 0.00154 0.00030 0.00184 0.00753 D4 -3.11431 0.00004 0.00044 0.00057 0.00101 -3.11330 D5 1.25963 0.00006 0.00252 -0.00307 -0.00056 1.25907 D6 -0.85349 0.00004 0.00283 -0.00395 -0.00112 -0.85461 D7 -2.95469 0.00004 0.00270 -0.00346 -0.00077 -2.95545 D8 0.00510 0.00002 0.00029 -0.00038 -0.00009 0.00500 D9 3.08475 0.00003 0.00011 0.00090 0.00101 3.08576 D10 -0.00621 -0.00001 -0.00022 0.00029 0.00008 -0.00613 D11 -3.14044 0.00001 0.00057 -0.00128 -0.00071 -3.14115 D12 -3.07928 -0.00002 -0.00001 -0.00113 -0.00115 -3.08042 D13 0.06968 -0.00001 0.00077 -0.00271 -0.00194 0.06774 D14 -1.58584 0.00004 0.00118 -0.00101 0.00017 -1.58567 D15 2.55594 0.00000 0.00061 -0.00006 0.00054 2.55648 D16 0.51194 0.00001 0.00086 -0.00049 0.00037 0.51231 D17 1.48039 0.00005 0.00097 0.00052 0.00149 1.48188 D18 -0.66102 0.00001 0.00040 0.00146 0.00186 -0.65916 D19 -2.70502 0.00002 0.00065 0.00104 0.00169 -2.70332 D20 -0.00253 -0.00002 -0.00029 0.00037 0.00008 -0.00244 D21 3.13188 0.00000 0.00005 -0.00015 -0.00010 3.13177 D22 -0.00102 0.00001 0.00017 -0.00020 -0.00004 -0.00106 D23 -3.13529 0.00000 -0.00018 0.00033 0.00015 -3.13514 D24 0.00428 0.00000 0.00003 -0.00006 -0.00002 0.00426 D25 3.13817 -0.00002 -0.00078 0.00159 0.00080 3.13898 D26 -0.01012 0.00008 0.00124 -0.00025 0.00099 -0.00913 D27 -3.13467 0.00001 0.00076 -0.00172 -0.00096 -3.13563 D28 0.01484 0.00002 -0.00001 0.00051 0.00049 0.01534 D29 -3.13603 -0.00001 -0.00036 0.00018 -0.00018 -3.13621 D30 0.95218 0.00000 -0.00082 -0.00084 -0.00166 0.95052 D31 3.07439 -0.00007 -0.00105 -0.00042 -0.00148 3.07291 D32 -1.09253 -0.00001 -0.00085 -0.00067 -0.00152 -1.09405 D33 3.07594 0.00006 -0.00060 -0.00088 -0.00148 3.07447 D34 -1.08503 -0.00001 -0.00084 -0.00046 -0.00129 -1.08632 D35 1.03124 0.00004 -0.00064 -0.00070 -0.00133 1.02990 D36 -1.11138 0.00001 -0.00066 -0.00114 -0.00180 -1.11318 D37 1.01084 -0.00006 -0.00089 -0.00072 -0.00162 1.00922 D38 3.12710 -0.00001 -0.00069 -0.00097 -0.00166 3.12544 D39 -1.04245 -0.00004 -0.00110 0.00202 0.00091 -1.04154 D40 1.08905 0.00003 -0.00107 0.00190 0.00083 1.08988 D41 -3.13101 0.00000 -0.00125 0.00243 0.00118 -3.12982 D42 3.12836 -0.00004 -0.00063 0.00088 0.00024 3.12860 D43 -1.02332 0.00003 -0.00060 0.00076 0.00016 -1.02316 D44 1.03981 0.00000 -0.00078 0.00129 0.00051 1.04032 D45 1.02372 -0.00005 -0.00097 0.00141 0.00044 1.02415 D46 -3.12797 0.00002 -0.00093 0.00129 0.00036 -3.12761 D47 -1.06484 -0.00001 -0.00111 0.00182 0.00071 -1.06413 D48 -0.02965 -0.00002 -0.00018 0.00224 0.00206 -0.02759 D49 -3.13887 -0.00002 -0.00040 0.00273 0.00233 -3.13655 D50 2.04251 0.00001 -0.00041 0.00279 0.00238 2.04489 D51 -1.06671 0.00001 -0.00063 0.00328 0.00265 -1.06406 D52 -2.13225 0.00006 -0.00029 0.00286 0.00257 -2.12969 D53 1.04171 0.00006 -0.00052 0.00335 0.00283 1.04455 D54 1.00616 -0.00005 0.00056 -0.00120 -0.00065 1.00552 D55 3.10259 -0.00005 0.00051 -0.00115 -0.00063 3.10195 D56 -1.08992 -0.00005 0.00019 -0.00035 -0.00016 -1.09008 D57 -1.13305 0.00005 0.00071 -0.00123 -0.00052 -1.13357 D58 0.96338 0.00005 0.00066 -0.00117 -0.00051 0.96287 D59 3.05406 0.00005 0.00034 -0.00038 -0.00004 3.05402 D60 3.08376 0.00001 0.00083 -0.00163 -0.00079 3.08297 D61 -1.10300 0.00001 0.00079 -0.00157 -0.00078 -1.10378 D62 0.98768 0.00000 0.00046 -0.00078 -0.00031 0.98737 D63 2.37640 0.00001 0.00182 -0.00630 -0.00448 2.37191 D64 -0.78379 0.00008 0.00234 -0.00471 -0.00237 -0.78616 D65 -1.75730 -0.00007 0.00197 -0.00698 -0.00501 -1.76232 D66 1.36569 0.00001 0.00249 -0.00538 -0.00290 1.36280 D67 0.31685 -0.00004 0.00185 -0.00671 -0.00486 0.31200 D68 -2.84334 0.00003 0.00238 -0.00511 -0.00274 -2.84607 D69 -0.01262 -0.00011 -0.00120 -0.00051 -0.00172 -0.01434 D70 3.13905 -0.00008 -0.00083 -0.00016 -0.00099 3.13806 D71 3.10522 -0.00002 0.00000 -0.00080 -0.00080 3.10442 D72 -0.02629 0.00001 0.00038 -0.00045 -0.00007 -0.02636 D73 2.82856 0.00003 0.00026 0.00085 0.00111 2.82967 D74 -0.31094 0.00003 0.00030 0.00080 0.00110 -0.30984 D75 -0.32358 -0.00001 -0.00013 0.00048 0.00035 -0.32323 D76 2.82011 0.00000 -0.00009 0.00043 0.00034 2.82045 D77 3.13244 0.00000 0.00016 -0.00034 -0.00017 3.13227 D78 -0.02803 0.00001 0.00037 -0.00070 -0.00033 -0.02836 D79 -0.01123 0.00000 0.00013 -0.00029 -0.00016 -0.01139 D80 3.11148 0.00001 0.00034 -0.00065 -0.00031 3.11117 D81 -3.13602 0.00000 -0.00016 0.00029 0.00013 -3.13589 D82 -0.00092 0.00000 -0.00023 0.00050 0.00026 -0.00065 D83 0.00763 0.00000 -0.00012 0.00024 0.00012 0.00774 D84 -3.14045 0.00000 -0.00019 0.00045 0.00025 -3.14020 D85 0.00723 0.00000 -0.00002 0.00003 0.00001 0.00724 D86 3.13898 0.00001 0.00004 0.00002 0.00006 3.13904 D87 -3.11573 -0.00001 -0.00023 0.00039 0.00016 -3.11557 D88 0.01601 0.00000 -0.00017 0.00038 0.00021 0.01623 D89 3.13787 0.00001 -0.00011 0.00048 0.00037 3.13824 D90 0.00046 0.00000 -0.00009 0.00028 0.00018 0.00064 D91 0.00610 0.00000 -0.00017 0.00049 0.00032 0.00642 D92 -3.13131 0.00000 -0.00015 0.00028 0.00013 -3.13118 D93 -3.14142 -0.00001 0.00012 -0.00053 -0.00041 3.14136 D94 0.00322 -0.00001 0.00018 -0.00055 -0.00038 0.00284 D95 -0.00401 0.00000 0.00010 -0.00032 -0.00023 -0.00423 D96 3.14063 0.00000 0.00015 -0.00035 -0.00019 3.14044 D97 -0.00010 0.00000 0.00001 0.00007 0.00007 -0.00002 D98 -3.13518 0.00000 0.00008 -0.00014 -0.00006 -3.13524 D99 3.13845 0.00000 -0.00005 0.00009 0.00004 3.13849 D100 0.00337 0.00000 0.00003 -0.00012 -0.00009 0.00327 D101 -3.10953 0.00000 -0.00001 0.00005 0.00004 -3.10949 D102 0.02702 0.00001 0.00029 -0.00052 -0.00023 0.02679 D103 0.00142 0.00001 0.00021 -0.00042 -0.00021 0.00121 D104 3.13798 0.00001 0.00050 -0.00099 -0.00049 3.13749 D105 -0.02326 0.00004 0.00018 0.00060 0.00077 -0.02249 D106 3.10876 -0.00001 0.00010 -0.00039 -0.00030 3.10846 D107 -3.13345 0.00004 -0.00004 0.00107 0.00103 -3.13242 D108 -0.00143 -0.00001 -0.00012 0.00008 -0.00004 -0.00147 D109 3.13933 0.00000 -0.00012 0.00021 0.00009 3.13942 D110 -0.00043 0.00000 -0.00019 0.00054 0.00035 -0.00008 D111 0.00282 -0.00001 -0.00041 0.00078 0.00037 0.00318 D112 -3.13694 0.00000 -0.00049 0.00111 0.00063 -3.13632 D113 -3.14041 0.00000 0.00000 0.00004 0.00005 -3.14036 D114 0.00057 0.00000 0.00002 -0.00002 0.00001 0.00058 D115 -0.00065 -0.00001 0.00008 -0.00029 -0.00022 -0.00087 D116 3.14033 -0.00001 0.00010 -0.00035 -0.00026 3.14007 D117 0.00067 0.00000 0.00001 -0.00005 -0.00004 0.00063 D118 3.14130 -0.00001 -0.00007 -0.00007 -0.00013 3.14116 D119 -3.14030 0.00000 -0.00001 0.00001 0.00000 -3.14030 D120 0.00032 -0.00001 -0.00009 0.00000 -0.00009 0.00023 D121 3.13257 -0.00004 -0.00007 -0.00082 -0.00089 3.13168 D122 0.00038 0.00001 0.00001 0.00016 0.00017 0.00055 D123 -0.00808 -0.00003 0.00001 -0.00080 -0.00080 -0.00887 D124 -3.14026 0.00002 0.00009 0.00017 0.00026 -3.14001 Item Value Threshold Converged? Maximum Force 0.000568 0.000002 NO RMS Force 0.000063 0.000001 NO Maximum Displacement 0.021343 0.000006 NO RMS Displacement 0.002954 0.000004 NO Predicted change in Energy=-5.932572D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.993200 7.922957 6.675108 2 9 0 -2.006737 10.816222 2.838012 3 9 0 2.407265 9.469298 -0.003731 4 8 0 1.073282 8.394234 4.468665 5 7 0 1.117623 11.168631 5.084880 6 7 0 2.150070 10.906817 5.918298 7 7 0 2.703294 12.545966 4.462876 8 7 0 -0.510593 7.358170 6.486180 9 7 0 3.784296 4.286650 11.988921 10 6 0 3.072086 11.757112 5.506654 11 6 0 1.467887 12.141435 4.225805 12 6 0 -0.104831 10.396153 5.144529 13 6 0 -0.064503 9.169386 4.192442 14 6 0 -1.364488 8.319399 4.371792 15 6 0 -1.372936 7.104167 3.433170 16 6 0 -1.498526 7.858233 5.799698 17 6 0 -2.209465 7.231855 8.038977 18 6 0 -0.890562 7.005675 7.764743 19 6 0 2.998449 4.745264 11.269777 20 6 0 0.110209 6.428596 8.681213 21 6 0 -0.107642 6.399317 10.063937 22 6 0 0.833573 5.845095 10.916496 23 6 0 2.018106 5.316922 10.390527 24 6 0 2.251521 5.348774 9.011464 25 6 0 1.300968 5.901819 8.167692 26 6 0 0.061196 9.653231 2.750428 27 6 0 1.185587 9.325554 1.994927 28 6 0 1.309976 9.800315 0.699447 29 6 0 0.350023 10.602464 0.105304 30 6 0 -0.777265 10.935831 0.847891 31 6 0 -0.900159 10.460419 2.142139 32 1 0 4.042084 11.814805 5.979948 33 1 0 0.801218 12.519093 3.463928 34 1 0 0.908159 7.950763 5.320085 35 1 0 -2.219210 8.957158 4.135746 36 1 0 -2.758145 7.016658 8.943709 37 1 0 -1.010638 6.827466 10.485070 38 1 0 0.659410 5.827938 11.986158 39 1 0 3.170345 4.939924 8.606951 40 1 0 1.475706 5.922880 7.098486 41 1 0 1.958837 8.704991 2.427188 42 1 0 0.482035 10.956382 -0.909834 43 1 0 -1.560385 11.560360 0.435003 44 1 0 -0.945673 11.045631 4.898801 45 1 0 -0.211109 10.061507 6.176853 46 1 0 -0.492381 6.483944 3.613324 47 1 0 -2.268313 6.501177 3.600763 48 1 0 -1.365805 7.426369 2.389523 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.905854 0.000000 3 F 8.727147 5.419698 0.000000 4 O 4.650459 4.244005 4.789321 0.000000 5 N 5.473764 3.864484 5.517687 2.842352 0.000000 6 N 5.994115 5.174497 6.099429 3.094185 1.352434 7 N 7.662651 5.274144 5.431768 4.460252 2.190501 8 N 2.553041 5.244588 7.422244 2.766307 4.374281 9 N 9.348465 12.645573 13.136962 8.987552 10.106364 10 C 7.270058 5.813895 6.003368 4.047418 2.084258 11 C 6.610290 3.969278 5.090357 3.775739 1.344262 12 C 4.099030 3.018896 5.802954 2.419178 1.447299 13 C 4.036642 2.884238 4.879289 1.404177 2.488141 14 C 2.848707 2.999849 5.890127 2.440841 3.845450 15 C 3.715621 3.812516 5.629925 2.953050 5.044888 16 C 1.733373 4.216582 7.178477 2.945020 4.279478 17 C 1.718140 6.319718 9.539681 4.987453 5.940910 18 C 2.539645 6.327622 8.791717 4.080308 5.342721 19 C 8.191982 11.532697 12.237564 7.954645 9.113183 20 C 3.986066 7.607610 9.484228 4.747294 6.034602 21 C 4.704476 8.679264 10.821621 6.056513 7.002759 22 C 6.078740 9.901585 11.613041 6.937586 7.901168 23 C 6.760839 10.172618 11.199744 6.740251 7.950047 24 C 6.292224 9.281017 9.913462 5.594649 7.111576 25 C 4.975207 7.968549 8.984596 4.466181 6.105461 26 C 5.265576 2.374145 3.622605 2.358332 2.976934 27 C 6.429123 3.622681 2.346870 2.645628 3.598522 28 C 7.599363 4.075060 1.344647 4.029899 4.597968 29 C 7.843418 3.614927 2.351213 4.943511 5.070101 30 C 6.924178 2.342325 3.607938 4.795232 4.647244 31 C 5.600656 1.354751 4.065235 3.684605 3.637682 32 H 8.070004 6.888917 6.631625 4.774732 3.125886 33 H 6.770063 3.343075 4.889304 4.254171 2.133388 34 H 4.130068 4.782067 5.735529 0.974088 3.233244 35 H 2.849033 2.277143 6.229112 3.356818 4.114113 36 H 2.454217 7.230549 10.618549 6.050088 6.866660 37 H 4.432433 8.682160 11.343557 6.557028 7.248259 38 H 6.777752 10.755460 12.651954 7.954236 8.738455 39 H 7.114759 9.726959 9.759168 5.784059 7.444155 40 H 4.914334 7.363685 7.992895 3.631184 5.630340 41 H 6.571079 4.511303 2.587397 2.246865 3.720280 42 H 8.877515 4.501108 2.595949 5.986854 6.032049 43 H 7.363597 2.554881 4.506360 5.764632 5.380198 44 H 4.135061 2.329236 6.145066 3.360224 2.075318 45 H 3.544247 3.865455 6.738414 2.710603 2.045399 46 H 4.207063 4.654355 5.513926 2.613832 5.167580 47 H 3.463888 4.389742 6.607810 3.937408 5.954183 48 H 4.610993 3.478942 4.912971 3.347946 5.238023 6 7 8 9 10 6 N 0.000000 7 N 2.260778 0.000000 8 N 4.471522 6.429312 0.000000 9 N 9.129610 11.226140 7.626301 0.000000 10 C 1.320063 1.359327 5.757235 9.916392 0.000000 11 C 2.203222 1.321393 5.648300 11.284031 2.088476 12 C 2.438047 3.601654 3.345744 9.964789 3.475075 13 C 3.301753 4.374372 2.956472 9.971932 4.273368 14 C 4.630176 5.866772 2.474618 10.039606 5.726166 15 C 5.748702 6.876709 3.182613 10.379611 6.760729 16 C 4.756068 6.435622 1.302817 8.886557 6.014785 17 C 6.083434 8.072389 2.305060 7.758960 7.401716 18 C 5.279556 7.383288 1.379621 6.862294 6.586175 19 C 8.205048 10.357218 6.482550 1.159763 9.076620 20 C 5.643509 7.870239 2.463265 5.387743 6.873400 21 C 6.526955 8.778071 3.725871 4.828675 7.719163 22 C 7.234375 9.489296 4.870716 3.505084 8.320413 23 C 7.159970 9.373665 5.079856 2.595333 8.151021 24 C 6.361589 8.526038 4.247824 3.513225 7.350090 25 C 5.552545 7.735430 2.868832 4.835026 6.671016 26 C 3.996282 4.275637 4.421548 11.314213 4.592228 27 C 4.338601 4.331889 5.188350 11.490159 4.669431 28 C 5.400603 4.862442 6.539481 12.805272 5.481180 29 C 6.092921 5.320105 7.209831 13.888991 6.157712 30 C 5.854841 5.270194 6.682894 13.752891 6.098859 31 C 4.874684 4.766571 5.352233 12.530709 5.364709 32 H 2.099515 2.151386 6.390989 9.635732 1.080848 33 H 3.231527 2.148607 6.122906 12.220776 3.148045 34 H 3.261665 5.007315 1.929715 8.134572 4.382429 35 H 5.105807 6.100623 3.316726 10.932890 6.141413 36 H 6.955359 8.970976 3.347771 7.715555 8.262981 37 H 6.891051 9.097327 4.064826 5.631048 8.108926 38 H 8.052081 10.291216 5.827545 3.484321 9.108243 39 H 6.623717 8.674294 4.888240 3.498775 7.489697 40 H 5.165969 7.233165 2.525938 5.650061 6.254649 41 H 4.131882 4.410366 4.938363 10.690219 4.476369 42 H 7.029095 6.027170 8.284531 14.891881 6.965691 43 H 6.652902 5.947616 7.441586 14.661701 6.871691 44 H 3.262248 3.969382 4.038123 10.877786 4.125297 45 H 2.521223 4.195712 2.737409 9.115501 3.755478 46 H 5.644224 6.905229 3.002983 9.657572 6.640515 47 H 6.656031 7.873982 3.485635 10.578251 7.731568 48 H 6.076771 6.860513 4.185527 11.337100 6.940225 11 12 13 14 15 11 C 0.000000 12 C 2.522599 0.000000 13 C 3.344010 1.553400 0.000000 14 C 4.759371 2.548875 1.563523 0.000000 15 C 5.837175 3.920971 2.560004 1.535537 0.000000 16 C 5.442661 2.968614 2.521669 1.506505 2.486935 17 C 7.222684 4.777038 4.811519 3.917268 4.682900 18 C 6.668012 4.356401 4.257388 3.669141 4.359462 19 C 10.327802 8.892780 8.890623 8.910210 9.278245 20 C 7.370921 5.319387 5.262272 4.931630 5.495277 21 C 8.338944 6.338397 6.492272 6.137336 6.787110 22 C 9.209321 7.410015 7.554491 7.333948 7.902791 23 C 9.213062 7.604336 7.589136 7.528743 7.943439 24 C 8.346068 6.780974 6.571454 6.589893 6.880077 25 C 7.382353 5.595965 5.323919 5.230507 5.568761 26 C 3.216625 2.512213 1.526208 2.537814 3.003431 27 C 3.603567 3.568102 2.533019 3.628321 3.680915 28 C 4.235680 4.702707 3.806347 4.778282 4.684065 29 C 4.538345 5.063916 4.350890 5.133697 5.126535 30 C 4.231370 4.382297 3.848946 4.428141 4.660488 31 C 3.574230 3.106610 2.562974 3.125847 3.626942 32 H 3.132123 4.461772 5.201680 6.635891 7.615684 33 H 1.080523 2.855209 3.535639 4.811645 5.835179 34 H 4.367204 2.652715 1.924237 2.489995 3.079053 35 H 4.872619 2.749354 2.165876 1.092247 2.154848 36 H 8.147471 5.735401 5.870645 4.953972 5.682649 37 H 8.576698 6.486708 6.780628 6.302638 7.066620 38 H 10.036780 8.261993 8.510660 8.263299 8.883287 39 H 8.599684 7.244692 6.916680 7.065559 7.217572 40 H 6.850020 5.130908 4.621378 4.609215 4.790067 41 H 3.909629 3.808240 2.725011 3.869710 3.830842 42 H 5.362000 6.108484 5.433717 6.185378 6.094437 43 H 4.886538 5.064943 4.698167 5.102990 5.374179 44 H 2.734772 1.090514 2.189909 2.808111 4.226792 45 H 3.309337 1.090402 2.180656 2.761063 4.198036 46 H 6.018720 4.219024 2.780298 2.169041 1.092020 47 H 6.794290 4.715370 3.510870 2.171939 1.092422 48 H 5.799447 4.242609 2.825246 2.174142 1.092275 16 17 18 19 20 16 C 0.000000 17 C 2.431492 0.000000 18 C 2.226629 1.365967 0.000000 19 C 7.735317 6.613892 5.702554 0.000000 20 C 3.596529 2.537436 1.474612 4.228025 0.000000 21 C 4.716644 3.035003 2.503383 3.719911 1.400087 22 C 5.972690 4.411722 3.775332 2.453798 2.420789 23 C 6.316698 5.202798 4.266963 1.435600 2.792426 24 C 5.538563 4.938838 3.764615 2.453997 2.420805 25 C 4.155974 3.756155 2.486699 3.720483 1.399680 26 C 3.866885 6.244014 5.749674 10.261330 6.750917 27 C 4.881984 7.241581 6.556143 10.501826 7.365814 28 C 6.137746 8.535347 7.910170 11.837920 8.747372 29 C 6.585898 8.991949 8.552364 12.882794 9.540696 30 C 5.874711 8.214765 7.956243 12.696253 9.080953 31 C 4.528483 6.849132 6.599169 11.453205 7.748286 32 H 6.810677 8.020281 7.116476 8.891000 7.194979 33 H 5.698092 7.612501 7.194227 11.233499 8.049329 34 H 2.455753 4.198664 3.178827 7.074134 3.775036 35 H 2.120320 4.267549 4.329342 9.790731 5.699218 36 H 3.489941 1.079768 2.208607 6.611217 2.939758 37 H 4.822160 2.753922 2.728801 4.585205 2.160855 38 H 6.859379 5.077564 4.648637 2.675162 3.403686 39 H 6.180255 5.875193 4.633315 2.675459 3.403834 40 H 3.778690 4.022241 2.686181 4.594039 2.150664 41 H 4.903487 7.144022 6.284604 9.744312 6.907404 42 H 7.651076 10.059696 9.630181 13.901555 10.612600 43 H 6.518398 8.773692 8.655570 13.587524 9.855245 44 H 3.358090 5.099291 4.953575 9.789794 6.061233 45 H 2.579556 3.932920 3.510151 8.031287 4.424150 46 H 2.771503 4.805638 4.202979 8.592449 5.103888 47 H 2.696199 4.498345 4.414912 9.467618 5.610134 48 H 3.439973 5.715412 5.412563 10.251534 6.539077 21 22 23 24 25 21 C 0.000000 22 C 1.385606 0.000000 23 C 2.407704 1.399546 0.000000 24 C 2.788725 2.426120 1.399039 0.000000 25 C 2.414007 2.788834 2.407776 1.386132 0.000000 26 C 8.006490 9.043402 9.000232 7.907367 6.704989 27 C 8.680105 9.582896 9.340680 8.135280 7.059625 28 C 10.063305 10.966258 10.701368 9.475883 8.424550 29 C 10.818977 11.821516 11.683546 10.513640 9.380962 30 C 10.293875 11.396807 11.421390 10.345661 9.123586 31 C 8.937311 10.064610 10.149273 9.124124 7.869758 32 H 7.951523 8.384598 8.110005 7.362457 6.874835 33 H 9.046425 10.004202 10.066273 9.181068 8.134092 34 H 5.093424 5.979901 5.820522 4.711820 3.530062 35 H 6.792990 8.061202 8.386205 7.535283 6.163062 36 H 2.942990 4.262028 5.272092 5.280453 4.280358 37 H 1.084466 2.133611 3.385849 3.872948 3.401556 38 H 2.147039 1.083884 2.157135 3.407817 3.872691 39 H 3.872703 3.407908 2.156601 1.083987 2.147734 40 H 3.395274 3.872413 3.391005 2.142656 1.083595 41 H 8.240534 9.028487 8.654322 7.396117 6.422146 42 H 11.896983 12.888402 12.722467 11.532931 10.422127 43 H 11.021034 12.176082 12.284077 11.254782 10.000045 44 H 6.997797 8.150089 8.471195 7.719471 6.495525 45 H 5.341513 6.429129 6.725736 6.025730 4.853125 46 H 6.462631 7.450007 7.320858 6.160969 4.929223 47 H 6.815534 7.973211 8.116449 7.143712 5.827164 48 H 7.844390 8.946897 8.939614 7.826338 6.543942 26 27 28 29 30 26 C 0.000000 27 C 1.393704 0.000000 28 C 2.405745 1.385330 0.000000 29 C 2.825092 2.428856 1.384904 0.000000 30 C 2.442894 2.785943 2.380758 1.390448 0.000000 31 C 1.394909 2.379060 2.720623 2.394123 1.384268 32 H 5.563243 5.498758 6.277442 7.043616 7.094839 33 H 3.044647 3.536155 3.910619 3.893250 3.441217 34 H 3.196698 3.608835 4.993255 5.876816 5.634874 35 H 2.757513 4.038745 4.997421 5.054943 4.099311 36 H 7.297734 8.316825 9.605530 10.031754 9.210107 37 H 8.304123 9.118463 10.487206 11.128411 10.478948 38 H 10.014461 10.598815 11.983024 12.808064 12.337569 39 H 8.135166 8.178745 9.466414 10.597007 10.570598 40 H 5.901014 6.140738 7.483960 8.489420 8.323191 41 H 2.145853 1.081602 2.146123 3.402915 3.867439 42 H 3.908046 3.404735 2.147501 1.083139 2.162372 43 H 3.409964 3.868861 3.377375 2.162389 1.083415 44 H 2.751012 3.991668 4.926797 4.985261 4.055896 45 H 3.461391 4.469999 5.690686 6.121373 5.429808 46 H 3.330979 3.675531 4.768384 5.475221 5.248627 47 H 4.010627 4.741860 5.666224 5.991199 5.428415 48 H 2.669363 3.205029 3.956233 4.271919 3.878058 31 32 33 34 35 31 C 0.000000 32 H 6.402258 0.000000 33 H 2.979924 4.162882 0.000000 34 H 4.434831 5.018738 4.932179 0.000000 35 H 2.823856 7.125380 4.718231 3.492267 0.000000 36 H 7.846844 8.834547 8.542473 5.238796 5.212724 37 H 9.100278 8.408311 9.218127 5.623224 6.805156 38 H 10.990762 9.130150 10.836054 7.000342 8.927902 39 H 9.425426 7.411145 9.460827 4.998612 8.073236 40 H 7.127368 6.523205 7.561413 2.756289 5.624684 41 H 3.366992 5.160713 4.118529 3.168854 4.520933 42 H 3.386883 7.802559 4.655506 6.930167 6.062302 43 H 2.135434 7.886623 3.958626 6.556441 4.572331 44 H 2.818462 5.161224 2.698440 3.632132 2.562396 45 H 4.112523 4.604615 3.797959 2.538120 3.068905 46 H 4.259463 7.387853 6.174037 2.650680 3.061315 47 H 4.435655 8.585819 6.756927 3.891959 2.514053 48 H 3.079527 7.835483 5.637922 3.746211 2.474047 36 37 38 39 40 36 H 0.000000 37 H 2.337813 0.000000 38 H 4.727498 2.457922 0.000000 39 H 6.290725 4.956890 4.302605 0.000000 40 H 4.746229 4.297573 4.956278 2.472543 0.000000 41 H 8.219819 8.790469 10.066770 7.337094 5.458441 42 H 11.095607 12.211464 13.879446 11.575576 9.510873 43 H 9.719975 11.122335 13.085004 11.532160 9.241268 44 H 5.989905 7.000253 8.946019 8.244491 6.078180 45 H 4.838800 5.446008 7.240783 6.600774 4.563221 46 H 5.816397 6.899818 8.477106 6.382466 4.041598 47 H 5.390058 7.005847 8.907282 7.555027 5.156178 48 H 6.712960 8.125436 9.937399 8.087984 5.701667 41 42 43 44 45 41 H 0.000000 42 H 4.287822 0.000000 43 H 4.950440 2.518900 0.000000 44 H 4.474778 5.982186 4.535229 0.000000 45 H 4.539691 7.176516 6.085717 1.772428 0.000000 46 H 3.514035 6.435149 6.083778 4.760978 4.410188 47 H 4.909468 6.910771 6.009870 4.907785 4.852246 48 H 3.562238 5.173128 4.576886 4.424030 4.756170 46 47 48 46 H 0.000000 47 H 1.776060 0.000000 48 H 1.774465 1.771329 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2320326 0.0729530 0.0655248 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.4273339417 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.3848778568 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-13308.chk" B after Tr= -0.005489 0.000151 0.001264 Rot= 1.000000 0.000023 -0.000048 0.000127 Ang= 0.02 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40428723. Iteration 1 A*A^-1 deviation from unit magnitude is 6.11D-15 for 3629. Iteration 1 A*A^-1 deviation from orthogonality is 2.69D-15 for 1331 710. Iteration 1 A^-1*A deviation from unit magnitude is 6.11D-15 for 3629. Iteration 1 A^-1*A deviation from orthogonality is 2.19D-15 for 1331 710. Error on total polarization charges = 0.01037 SCF Done: E(RwB97XD) = -1794.99734386 A.U. after 8 cycles NFock= 8 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 0.000009000 0.000038635 0.000082882 2 9 0.000071600 -0.000065903 -0.000052124 3 9 0.000157861 -0.000053497 -0.000066127 4 8 0.000219765 -0.000012042 0.000108257 5 7 0.000415709 0.000236908 -0.000030970 6 7 -0.000025807 -0.000184484 0.000103554 7 7 0.000156472 0.000180362 -0.000138061 8 7 0.000250491 0.000050430 -0.000044700 9 7 0.000352962 -0.000219423 -0.000163206 10 6 -0.000256274 -0.000035260 -0.000012224 11 6 -0.000064989 -0.000070384 -0.000022457 12 6 -0.000210827 0.000013098 0.000074812 13 6 -0.000044895 0.000036003 -0.000047452 14 6 -0.000197638 -0.000045043 -0.000061953 15 6 0.000027224 -0.000002617 -0.000043623 16 6 -0.000112640 0.000042902 0.000029867 17 6 -0.000021325 -0.000014705 -0.000046680 18 6 -0.000057207 0.000048304 -0.000050469 19 6 -0.000664950 0.000402086 0.000417716 20 6 -0.000046631 0.000011206 -0.000032624 21 6 -0.000061644 0.000052139 0.000132318 22 6 -0.000043495 -0.000009918 0.000263250 23 6 0.000269174 -0.000149822 -0.000387194 24 6 0.000099553 -0.000039915 -0.000103951 25 6 0.000118735 -0.000031809 -0.000082278 26 6 -0.000035659 0.000063414 0.000051697 27 6 -0.000007240 0.000022766 -0.000024417 28 6 -0.000113025 0.000029600 0.000081260 29 6 -0.000063734 0.000020156 0.000034906 30 6 -0.000022957 0.000031906 -0.000040610 31 6 -0.000042262 -0.000045496 0.000001072 32 1 -0.000017637 -0.000020553 -0.000003141 33 1 0.000000882 0.000012511 0.000054476 34 1 -0.000067875 -0.000128034 0.000039152 35 1 0.000005426 -0.000078045 0.000036912 36 1 -0.000028211 0.000003373 -0.000004541 37 1 0.000040232 -0.000046606 0.000021848 38 1 -0.000053341 0.000018202 -0.000014743 39 1 -0.000015328 0.000001273 -0.000056076 40 1 0.000021389 -0.000020343 0.000015229 41 1 0.000009897 -0.000035927 -0.000029968 42 1 -0.000022060 0.000014294 -0.000013846 43 1 0.000029672 -0.000000929 -0.000013153 44 1 0.000081321 -0.000061830 0.000104627 45 1 -0.000039341 0.000012071 -0.000060627 46 1 -0.000009991 -0.000039033 0.000000279 47 1 0.000032406 0.000056479 -0.000003425 48 1 -0.000022790 0.000013502 -0.000003474 ------------------------------------------------------------------- Cartesian Forces: Max 0.000664950 RMS 0.000124446 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000831878 RMS 0.000080985 Search for a local minimum. Step number 8 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 DE= 1.95D-06 DEPred=-5.93D-06 R=-3.28D-01 Trust test=-3.28D-01 RLast= 2.17D-02 DXMaxT set to 1.26D-01 ITU= -1 1 1 1 0 -1 0 0 Eigenvalues --- 0.00250 0.00295 0.00459 0.00691 0.00873 Eigenvalues --- 0.01086 0.01107 0.01232 0.01552 0.01610 Eigenvalues --- 0.01695 0.01740 0.01797 0.01950 0.02098 Eigenvalues --- 0.02107 0.02157 0.02163 0.02186 0.02191 Eigenvalues --- 0.02199 0.02207 0.02212 0.02218 0.02221 Eigenvalues --- 0.02239 0.02243 0.02252 0.02258 0.02273 Eigenvalues --- 0.02278 0.02352 0.02414 0.02460 0.02523 Eigenvalues --- 0.02591 0.03017 0.04363 0.04487 0.05055 Eigenvalues --- 0.05409 0.05420 0.05562 0.05614 0.05883 Eigenvalues --- 0.06820 0.07683 0.08263 0.09461 0.12495 Eigenvalues --- 0.15295 0.15908 0.15998 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16001 Eigenvalues --- 0.16009 0.16021 0.16067 0.16380 0.17916 Eigenvalues --- 0.18601 0.19323 0.20841 0.21838 0.22061 Eigenvalues --- 0.22298 0.22773 0.23201 0.23441 0.23640 Eigenvalues --- 0.23916 0.24153 0.24511 0.24868 0.24995 Eigenvalues --- 0.24998 0.25043 0.25159 0.25786 0.26085 Eigenvalues --- 0.26782 0.27952 0.28939 0.29401 0.30309 Eigenvalues --- 0.30778 0.32467 0.33058 0.34450 0.34511 Eigenvalues --- 0.34627 0.34646 0.34832 0.34984 0.35219 Eigenvalues --- 0.35377 0.35487 0.35507 0.35558 0.35567 Eigenvalues --- 0.35613 0.35807 0.35895 0.36041 0.36174 Eigenvalues --- 0.37307 0.39724 0.40251 0.41950 0.42596 Eigenvalues --- 0.42967 0.43443 0.43516 0.45853 0.46739 Eigenvalues --- 0.46808 0.46860 0.47016 0.47139 0.47532 Eigenvalues --- 0.47893 0.48211 0.48547 0.50285 0.52155 Eigenvalues --- 0.52210 0.53674 0.54028 0.55827 0.59646 Eigenvalues --- 0.63534 0.64554 1.28239 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 5 4 RFO step: Lambda=-4.18268995D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.35018 0.44782 0.16728 0.02408 0.01064 Iteration 1 RMS(Cart)= 0.00296496 RMS(Int)= 0.00000788 Iteration 2 RMS(Cart)= 0.00000830 RMS(Int)= 0.00000012 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000012 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27560 0.00001 -0.00010 -0.00005 -0.00015 3.27545 R2 3.24681 -0.00007 -0.00021 0.00006 -0.00015 3.24666 R3 2.56011 -0.00010 -0.00032 0.00014 -0.00018 2.55993 R4 2.54102 0.00018 0.00063 -0.00028 0.00035 2.54136 R5 2.65351 0.00023 0.00083 -0.00046 0.00037 2.65388 R6 1.84076 0.00010 0.00031 -0.00007 0.00025 1.84101 R7 2.55573 -0.00011 -0.00006 0.00000 -0.00006 2.55567 R8 2.54029 0.00000 -0.00028 0.00014 -0.00014 2.54015 R9 2.73500 0.00023 0.00061 -0.00013 0.00048 2.73548 R10 2.49456 -0.00002 -0.00004 0.00005 0.00001 2.49457 R11 2.56876 0.00010 0.00014 -0.00006 0.00008 2.56884 R12 2.49707 0.00003 0.00027 -0.00008 0.00019 2.49727 R13 2.46197 0.00008 0.00008 0.00007 0.00015 2.46211 R14 2.60711 0.00001 0.00007 -0.00002 0.00005 2.60716 R15 2.19163 0.00022 0.00012 -0.00002 0.00010 2.19174 R16 2.04251 -0.00002 -0.00003 0.00003 0.00000 2.04250 R17 2.04189 -0.00003 -0.00006 0.00000 -0.00006 2.04183 R18 2.93550 0.00011 0.00003 0.00018 0.00021 2.93571 R19 2.06077 -0.00012 -0.00017 0.00001 -0.00016 2.06061 R20 2.06056 -0.00006 -0.00011 -0.00001 -0.00012 2.06044 R21 2.95463 0.00005 0.00003 0.00015 0.00018 2.95481 R22 2.88412 0.00006 -0.00019 0.00021 0.00002 2.88414 R23 2.90174 0.00001 0.00003 0.00000 0.00003 2.90178 R24 2.84688 -0.00007 -0.00008 0.00012 0.00004 2.84692 R25 2.06405 -0.00006 -0.00008 -0.00006 -0.00014 2.06391 R26 2.06362 0.00002 0.00003 0.00000 0.00003 2.06365 R27 2.06438 -0.00006 -0.00002 -0.00007 -0.00009 2.06429 R28 2.06410 0.00001 -0.00006 0.00008 0.00002 2.06412 R29 2.58130 0.00004 0.00001 0.00000 0.00001 2.58132 R30 2.04047 0.00001 0.00000 0.00002 0.00002 2.04048 R31 2.78661 0.00003 0.00008 -0.00004 0.00004 2.78665 R32 2.71289 -0.00013 -0.00011 -0.00007 -0.00018 2.71271 R33 2.64578 0.00017 0.00010 0.00010 0.00020 2.64598 R34 2.64501 0.00017 0.00008 0.00014 0.00022 2.64523 R35 2.61841 -0.00003 0.00012 -0.00015 -0.00003 2.61839 R36 2.04934 -0.00004 -0.00008 0.00001 -0.00007 2.04927 R37 2.64476 0.00013 0.00000 0.00018 0.00018 2.64494 R38 2.04824 -0.00001 -0.00006 0.00004 -0.00002 2.04823 R39 2.64380 0.00013 0.00008 0.00006 0.00014 2.64395 R40 2.61941 -0.00003 0.00010 -0.00013 -0.00004 2.61937 R41 2.04844 0.00001 -0.00006 0.00007 0.00001 2.04844 R42 2.04770 -0.00001 -0.00003 0.00001 -0.00002 2.04768 R43 2.63372 0.00004 0.00007 -0.00003 0.00004 2.63376 R44 2.63600 -0.00001 -0.00002 0.00003 0.00000 2.63600 R45 2.61789 0.00000 -0.00015 0.00013 -0.00002 2.61787 R46 2.04393 0.00002 0.00003 0.00000 0.00003 2.04396 R47 2.61709 0.00005 -0.00003 0.00005 0.00002 2.61711 R48 2.62757 -0.00005 -0.00003 -0.00001 -0.00004 2.62753 R49 2.04684 0.00002 0.00000 0.00001 0.00002 2.04685 R50 2.61589 0.00003 0.00010 -0.00006 0.00003 2.61592 R51 2.04736 -0.00002 -0.00003 0.00001 -0.00003 2.04733 A1 1.56334 -0.00003 -0.00013 0.00016 0.00003 1.56336 A2 1.86075 -0.00001 0.00010 -0.00053 -0.00043 1.86032 A3 1.91240 0.00014 0.00048 -0.00026 0.00022 1.91262 A4 2.11306 -0.00014 -0.00035 0.00034 -0.00001 2.11305 A5 2.25579 0.00000 -0.00018 0.00000 -0.00018 2.25561 A6 1.78887 -0.00016 -0.00070 0.00043 -0.00027 1.78860 A7 1.78621 -0.00018 -0.00066 0.00038 -0.00028 1.78593 A8 1.95794 -0.00013 -0.00016 -0.00001 -0.00017 1.95777 A9 2.00839 0.00019 0.00079 -0.00048 0.00031 2.00869 A10 2.12311 -0.00011 -0.00040 0.00019 -0.00021 2.12290 A11 2.15166 -0.00008 -0.00038 0.00029 -0.00009 2.15157 A12 1.92890 0.00001 0.00010 -0.00007 0.00002 1.92892 A13 2.14454 -0.00001 0.00004 -0.00005 0.00000 2.14453 A14 2.20973 0.00000 -0.00015 0.00012 -0.00003 2.20970 A15 1.95446 -0.00003 0.00010 0.00001 0.00011 1.95457 A16 1.90086 0.00000 -0.00040 0.00038 -0.00002 1.90083 A17 1.85996 0.00003 -0.00004 0.00010 0.00006 1.86002 A18 1.93077 0.00007 0.00069 -0.00023 0.00046 1.93123 A19 1.91816 -0.00004 -0.00031 -0.00003 -0.00034 1.91782 A20 1.89754 -0.00004 -0.00007 -0.00022 -0.00029 1.89725 A21 1.91391 -0.00006 -0.00056 0.00026 -0.00029 1.91362 A22 1.92948 -0.00001 0.00026 -0.00030 -0.00004 1.92944 A23 1.86935 0.00005 0.00014 -0.00001 0.00013 1.86948 A24 1.91499 0.00001 -0.00024 0.00026 0.00002 1.91500 A25 1.90802 0.00005 0.00034 -0.00007 0.00027 1.90829 A26 1.92752 -0.00004 0.00006 -0.00015 -0.00009 1.92743 A27 1.94410 0.00002 0.00052 -0.00050 0.00002 1.94412 A28 1.92742 -0.00022 -0.00011 -0.00023 -0.00034 1.92708 A29 1.88433 0.00010 -0.00005 0.00036 0.00031 1.88464 A30 1.91412 0.00017 -0.00006 0.00035 0.00029 1.91441 A31 1.90254 -0.00007 -0.00010 -0.00009 -0.00019 1.90235 A32 1.89015 0.00001 -0.00022 0.00013 -0.00009 1.89006 A33 1.92219 0.00005 0.00058 -0.00031 0.00027 1.92246 A34 1.92577 -0.00004 -0.00035 0.00011 -0.00024 1.92553 A35 1.92897 -0.00002 -0.00006 0.00005 -0.00001 1.92896 A36 1.89874 -0.00001 -0.00015 0.00009 -0.00006 1.89868 A37 1.89642 0.00000 0.00021 -0.00007 0.00015 1.89657 A38 1.89100 0.00001 -0.00023 0.00013 -0.00011 1.89089 A39 1.98461 0.00009 0.00019 -0.00011 0.00008 1.98469 A40 2.14596 0.00007 -0.00034 0.00061 0.00027 2.14623 A41 2.15251 -0.00016 0.00013 -0.00047 -0.00034 2.15217 A42 1.92589 0.00002 0.00021 -0.00022 -0.00001 1.92588 A43 2.11005 -0.00004 -0.00023 0.00008 -0.00015 2.10990 A44 2.24702 0.00002 0.00002 0.00016 0.00018 2.24721 A45 1.99290 0.00005 -0.00011 0.00017 0.00006 1.99295 A46 2.08179 -0.00003 0.00012 -0.00015 -0.00004 2.08176 A47 2.20845 -0.00002 -0.00001 -0.00002 -0.00003 2.20842 A48 2.11341 -0.00002 -0.00008 0.00000 -0.00008 2.11333 A49 2.09051 -0.00003 0.00005 -0.00011 -0.00006 2.09046 A50 2.07926 0.00005 0.00002 0.00011 0.00013 2.07939 A51 2.10637 -0.00001 0.00000 -0.00006 -0.00006 2.10631 A52 2.09997 0.00005 0.00011 0.00010 0.00020 2.10018 A53 2.07669 -0.00004 -0.00010 -0.00004 -0.00014 2.07655 A54 2.08821 -0.00008 -0.00015 -0.00003 -0.00019 2.08802 A55 2.09949 -0.00002 -0.00015 -0.00002 -0.00018 2.09931 A56 2.09544 0.00010 0.00031 0.00006 0.00036 2.09581 A57 2.09217 -0.00023 -0.00020 -0.00007 -0.00027 2.09190 A58 2.09307 0.00009 -0.00010 0.00000 -0.00009 2.09297 A59 2.09794 0.00014 0.00029 0.00007 0.00036 2.09830 A60 2.08829 -0.00008 -0.00024 -0.00001 -0.00026 2.08803 A61 2.09518 0.00010 0.00032 0.00003 0.00035 2.09553 A62 2.09971 -0.00002 -0.00008 -0.00002 -0.00010 2.09962 A63 2.10625 -0.00001 0.00009 -0.00007 0.00002 2.10626 A64 2.08505 0.00004 0.00011 0.00008 0.00019 2.08524 A65 2.09187 -0.00002 -0.00020 -0.00001 -0.00021 2.09166 A66 2.09912 0.00005 0.00001 0.00007 0.00008 2.09920 A67 2.13970 0.00000 0.00007 -0.00004 0.00003 2.13973 A68 2.04393 -0.00005 -0.00007 -0.00002 -0.00009 2.04384 A69 2.09300 0.00001 -0.00004 0.00004 0.00000 2.09299 A70 2.08865 0.00002 0.00028 -0.00016 0.00012 2.08877 A71 2.10152 -0.00003 -0.00024 0.00012 -0.00012 2.10141 A72 2.06910 -0.00004 -0.00025 0.00010 -0.00015 2.06895 A73 2.07588 0.00004 0.00005 0.00002 0.00008 2.07596 A74 2.13821 0.00000 0.00020 -0.00012 0.00008 2.13828 A75 2.06203 0.00000 -0.00015 0.00009 -0.00005 2.06198 A76 2.10233 0.00002 0.00033 -0.00015 0.00018 2.10251 A77 2.11882 -0.00003 -0.00019 0.00006 -0.00013 2.11869 A78 2.08170 -0.00002 0.00003 -0.00005 -0.00002 2.08168 A79 2.11846 -0.00002 -0.00020 0.00009 -0.00012 2.11835 A80 2.08302 0.00004 0.00018 -0.00004 0.00014 2.08316 A81 2.08394 -0.00005 -0.00006 -0.00004 -0.00011 2.08384 A82 2.05168 -0.00001 0.00003 -0.00002 0.00001 2.05170 A83 2.14751 0.00005 0.00004 0.00005 0.00009 2.14760 A84 3.13195 0.00083 0.00859 0.00188 0.01047 3.14242 A85 3.14058 0.00009 0.00161 -0.00124 0.00037 3.14095 D1 0.00093 -0.00004 0.00016 -0.00193 -0.00177 -0.00085 D2 3.12748 -0.00001 -0.00103 0.00025 -0.00078 3.12670 D3 0.00753 0.00004 -0.00029 0.00202 0.00173 0.00927 D4 -3.11330 0.00001 -0.00045 0.00103 0.00058 -3.11272 D5 1.25907 0.00003 0.00230 0.00135 0.00364 1.26271 D6 -0.85461 0.00006 0.00279 0.00104 0.00383 -0.85078 D7 -2.95545 0.00009 0.00248 0.00140 0.00388 -2.95157 D8 0.00500 0.00001 0.00023 0.00001 0.00024 0.00524 D9 3.08576 0.00002 -0.00061 0.00128 0.00067 3.08643 D10 -0.00613 -0.00001 -0.00019 0.00006 -0.00013 -0.00626 D11 -3.14115 0.00002 0.00094 -0.00033 0.00061 -3.14054 D12 -3.08042 -0.00001 0.00074 -0.00136 -0.00061 -3.08104 D13 0.06774 0.00002 0.00187 -0.00174 0.00012 0.06787 D14 -1.58567 0.00005 0.00074 0.00113 0.00187 -1.58381 D15 2.55648 -0.00002 0.00008 0.00115 0.00123 2.55771 D16 0.51231 0.00001 0.00039 0.00116 0.00155 0.51386 D17 1.48188 0.00006 -0.00026 0.00266 0.00241 1.48429 D18 -0.65916 -0.00001 -0.00092 0.00269 0.00177 -0.65738 D19 -2.70332 0.00002 -0.00060 0.00270 0.00210 -2.70123 D20 -0.00244 -0.00002 -0.00021 -0.00007 -0.00028 -0.00273 D21 3.13177 0.00000 0.00009 -0.00003 0.00006 3.13183 D22 -0.00106 0.00001 0.00011 0.00011 0.00021 -0.00085 D23 -3.13514 -0.00001 -0.00020 0.00007 -0.00014 -3.13527 D24 0.00426 0.00000 0.00005 -0.00009 -0.00004 0.00422 D25 3.13898 -0.00003 -0.00113 0.00031 -0.00082 3.13816 D26 -0.00913 0.00004 0.00002 0.00128 0.00130 -0.00784 D27 -3.13563 0.00000 0.00122 -0.00093 0.00029 -3.13534 D28 0.01534 -0.00001 -0.00025 0.00034 0.00009 0.01543 D29 -3.13621 -0.00001 -0.00003 -0.00025 -0.00028 -3.13650 D30 0.95052 0.00003 0.00069 -0.00133 -0.00064 0.94988 D31 3.07291 -0.00002 0.00050 -0.00136 -0.00086 3.07206 D32 -1.09405 -0.00003 0.00064 -0.00142 -0.00078 -1.09483 D33 3.07447 0.00005 0.00073 -0.00100 -0.00027 3.07420 D34 -1.08632 0.00001 0.00055 -0.00104 -0.00049 -1.08681 D35 1.02990 0.00000 0.00068 -0.00110 -0.00042 1.02949 D36 -1.11318 0.00003 0.00088 -0.00144 -0.00056 -1.11374 D37 1.00922 -0.00002 0.00069 -0.00147 -0.00078 1.00844 D38 3.12544 -0.00003 0.00083 -0.00153 -0.00071 3.12473 D39 -1.04154 -0.00006 -0.00183 0.00069 -0.00113 -1.04267 D40 1.08988 0.00001 -0.00162 0.00063 -0.00099 1.08889 D41 -3.12982 -0.00005 -0.00198 0.00087 -0.00111 -3.13093 D42 3.12860 0.00001 -0.00114 0.00039 -0.00076 3.12785 D43 -1.02316 0.00008 -0.00094 0.00032 -0.00061 -1.02378 D44 1.04032 0.00003 -0.00129 0.00056 -0.00073 1.03959 D45 1.02415 -0.00004 -0.00145 0.00040 -0.00105 1.02311 D46 -3.12761 0.00003 -0.00124 0.00034 -0.00091 -3.12852 D47 -1.06413 -0.00002 -0.00160 0.00058 -0.00102 -1.06515 D48 -0.02759 -0.00002 -0.00101 -0.00050 -0.00151 -0.02910 D49 -3.13655 -0.00005 -0.00132 -0.00097 -0.00229 -3.13884 D50 2.04489 -0.00003 -0.00140 -0.00023 -0.00163 2.04326 D51 -1.06406 -0.00006 -0.00172 -0.00070 -0.00242 -1.06648 D52 -2.12969 -0.00001 -0.00145 -0.00004 -0.00149 -2.13118 D53 1.04455 -0.00003 -0.00176 -0.00051 -0.00228 1.04227 D54 1.00552 -0.00007 0.00104 -0.00030 0.00074 1.00626 D55 3.10195 -0.00007 0.00100 -0.00031 0.00068 3.10264 D56 -1.09008 -0.00010 0.00044 -0.00005 0.00039 -1.08969 D57 -1.13357 0.00008 0.00087 0.00009 0.00096 -1.13261 D58 0.96287 0.00008 0.00083 0.00008 0.00091 0.96377 D59 3.05402 0.00006 0.00027 0.00035 0.00061 3.05463 D60 3.08297 0.00002 0.00123 -0.00021 0.00102 3.08398 D61 -1.10378 0.00002 0.00119 -0.00023 0.00096 -1.10282 D62 0.98737 -0.00001 0.00063 0.00004 0.00067 0.98804 D63 2.37191 0.00000 0.00421 -0.00377 0.00044 2.37235 D64 -0.78616 0.00004 0.00291 -0.00137 0.00154 -0.78462 D65 -1.76232 -0.00001 0.00476 -0.00433 0.00043 -1.76189 D66 1.36280 0.00003 0.00345 -0.00192 0.00153 1.36433 D67 0.31200 0.00000 0.00447 -0.00416 0.00031 0.31231 D68 -2.84607 0.00004 0.00316 -0.00175 0.00141 -2.84467 D69 -0.01434 -0.00002 0.00036 -0.00178 -0.00142 -0.01575 D70 3.13806 -0.00002 0.00013 -0.00114 -0.00101 3.13705 D71 3.10442 0.00000 0.00053 -0.00069 -0.00016 3.10426 D72 -0.02636 0.00000 0.00030 -0.00005 0.00025 -0.02611 D73 2.82967 0.00001 -0.00057 0.00134 0.00076 2.83043 D74 -0.30984 0.00001 -0.00052 0.00137 0.00085 -0.30899 D75 -0.32323 0.00001 -0.00033 0.00067 0.00034 -0.32289 D76 2.82045 0.00001 -0.00028 0.00070 0.00042 2.82087 D77 3.13227 0.00000 0.00025 -0.00008 0.00016 3.13244 D78 -0.02836 0.00001 0.00052 -0.00005 0.00046 -0.02789 D79 -0.01139 0.00000 0.00020 -0.00012 0.00008 -0.01131 D80 3.11117 0.00001 0.00047 -0.00009 0.00038 3.11155 D81 -3.13589 0.00000 -0.00022 0.00003 -0.00019 -3.13608 D82 -0.00065 -0.00001 -0.00038 0.00010 -0.00028 -0.00093 D83 0.00774 0.00000 -0.00017 0.00006 -0.00011 0.00763 D84 -3.14020 0.00000 -0.00033 0.00014 -0.00020 -3.14040 D85 0.00724 0.00000 -0.00002 0.00006 0.00004 0.00729 D86 3.13904 0.00001 0.00000 0.00012 0.00012 3.13916 D87 -3.11557 -0.00001 -0.00029 0.00003 -0.00026 -3.11582 D88 0.01623 -0.00001 -0.00027 0.00009 -0.00018 0.01605 D89 3.13824 -0.00001 -0.00033 0.00020 -0.00014 3.13810 D90 0.00064 -0.00001 -0.00020 0.00006 -0.00014 0.00050 D91 0.00642 -0.00001 -0.00035 0.00013 -0.00021 0.00621 D92 -3.13118 -0.00001 -0.00021 0.00000 -0.00022 -3.13139 D93 3.14136 0.00001 0.00036 -0.00025 0.00011 3.14147 D94 0.00284 0.00001 0.00039 -0.00020 0.00019 0.00303 D95 -0.00423 0.00000 0.00023 -0.00011 0.00011 -0.00412 D96 3.14044 0.00001 0.00026 -0.00007 0.00019 3.14063 D97 -0.00002 0.00000 -0.00004 0.00005 0.00001 -0.00001 D98 -3.13524 0.00000 0.00012 -0.00002 0.00010 -3.13514 D99 3.13849 0.00000 -0.00007 0.00000 -0.00006 3.13842 D100 0.00327 0.00000 0.00009 -0.00007 0.00002 0.00329 D101 -3.10949 0.00000 -0.00003 -0.00018 -0.00021 -3.10970 D102 0.02679 0.00000 0.00041 -0.00034 0.00007 0.02686 D103 0.00121 0.00002 0.00027 0.00026 0.00053 0.00174 D104 3.13749 0.00003 0.00071 0.00011 0.00081 3.13830 D105 -0.02249 -0.00001 -0.00027 0.00071 0.00044 -0.02205 D106 3.10846 0.00001 0.00024 0.00000 0.00025 3.10870 D107 -3.13242 -0.00004 -0.00058 0.00026 -0.00032 -3.13274 D108 -0.00147 -0.00002 -0.00006 -0.00045 -0.00052 -0.00199 D109 3.13942 -0.00001 -0.00014 -0.00010 -0.00024 3.13918 D110 -0.00008 -0.00001 -0.00034 0.00010 -0.00024 -0.00032 D111 0.00318 -0.00001 -0.00058 0.00006 -0.00053 0.00266 D112 -3.13632 -0.00002 -0.00079 0.00026 -0.00052 -3.13684 D113 -3.14036 -0.00001 -0.00001 -0.00009 -0.00010 -3.14046 D114 0.00058 0.00000 0.00002 0.00006 0.00008 0.00066 D115 -0.00087 -0.00001 0.00019 -0.00030 -0.00010 -0.00097 D116 3.14007 0.00000 0.00022 -0.00015 0.00008 3.14015 D117 0.00063 0.00001 0.00002 0.00011 0.00013 0.00076 D118 3.14116 0.00001 0.00000 0.00009 0.00009 3.14126 D119 -3.14030 0.00000 -0.00001 -0.00004 -0.00005 -3.14035 D120 0.00023 0.00000 -0.00003 -0.00006 -0.00009 0.00014 D121 3.13168 0.00002 0.00042 -0.00043 -0.00001 3.13168 D122 0.00055 0.00001 -0.00008 0.00027 0.00019 0.00074 D123 -0.00887 0.00002 0.00044 -0.00041 0.00003 -0.00884 D124 -3.14001 0.00000 -0.00006 0.00029 0.00023 -3.13978 Item Value Threshold Converged? Maximum Force 0.000832 0.000002 NO RMS Force 0.000081 0.000001 NO Maximum Displacement 0.019860 0.000006 NO RMS Displacement 0.002966 0.000004 NO Predicted change in Energy=-6.276049D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.994197 7.923759 6.675700 2 9 0 -2.008137 10.812868 2.835319 3 9 0 2.410109 9.469180 -0.001344 4 8 0 1.071991 8.393660 4.470098 5 7 0 1.118459 11.167800 5.086395 6 7 0 2.150492 10.903511 5.919490 7 7 0 2.705252 12.545078 4.466975 8 7 0 -0.511410 7.359723 6.486091 9 7 0 3.792658 4.287565 11.978411 10 6 0 3.073045 11.754034 5.509503 11 6 0 1.469491 12.141776 4.229076 12 6 0 -0.105132 10.396554 5.144805 13 6 0 -0.065297 9.169532 4.192847 14 6 0 -1.365979 8.320372 4.371873 15 6 0 -1.375412 7.105584 3.432657 16 6 0 -1.499934 7.859008 5.799746 17 6 0 -2.210430 7.231058 8.038642 18 6 0 -0.891235 7.006430 7.764506 19 6 0 2.999432 4.748456 11.268801 20 6 0 0.109937 6.429732 8.680809 21 6 0 -0.108477 6.398951 10.063521 22 6 0 0.833185 5.845289 10.915924 23 6 0 2.018673 5.319314 10.389649 24 6 0 2.252728 5.352509 9.010649 25 6 0 1.301648 5.904965 8.167119 26 6 0 0.061321 9.652689 2.750671 27 6 0 1.186637 9.325558 1.996275 28 6 0 1.311595 9.799550 0.700579 29 6 0 0.351267 10.600162 0.104943 30 6 0 -0.777113 10.932631 0.846232 31 6 0 -0.900559 10.458011 2.140738 32 1 0 4.043017 11.810024 5.983049 33 1 0 0.802965 12.521660 3.468225 34 1 0 0.904240 7.948037 5.320029 35 1 0 -2.220398 8.958570 4.136248 36 1 0 -2.759186 7.014923 8.943116 37 1 0 -1.012276 6.825161 10.484802 38 1 0 0.658435 5.826919 11.985463 39 1 0 3.172155 4.945224 8.605918 40 1 0 1.476786 5.926999 7.098008 41 1 0 1.960090 8.705811 2.429377 42 1 0 0.483614 10.953521 -0.910355 43 1 0 -1.560561 11.555875 0.432067 44 1 0 -0.944969 11.047068 4.898765 45 1 0 -0.212778 10.061833 6.176898 46 1 0 -0.495774 6.484016 3.612763 47 1 0 -2.271614 6.503762 3.599723 48 1 0 -1.367715 7.428292 2.389161 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.905894 0.000000 3 F 8.727987 5.419691 0.000000 4 O 4.649664 4.244085 4.789686 0.000000 5 N 5.473904 3.868969 5.517133 2.842153 0.000000 6 N 5.993212 5.178274 6.097621 3.092451 1.352401 7 N 7.662817 5.280046 5.432690 4.461145 2.190545 8 N 2.553099 5.243333 7.421044 2.764130 4.372307 9 N 9.348906 12.642189 13.125361 8.979800 10.098954 10 C 7.269280 5.818545 6.002456 4.046812 2.084009 11 C 6.610760 3.975230 5.091560 3.776834 1.344191 12 C 4.099396 3.021336 5.802526 2.419180 1.447552 13 C 4.036702 2.884105 4.879413 1.404375 2.488530 14 C 2.848862 2.997650 5.890979 2.441049 3.845884 15 C 3.715804 3.808033 5.631086 2.953846 5.045379 16 C 1.733294 4.215613 7.178700 2.944251 4.279364 17 C 1.718061 6.320194 9.539389 4.986024 5.940977 18 C 2.539575 6.327189 8.790474 4.078209 5.341175 19 C 8.191624 11.531542 12.233099 7.951409 9.108687 20 C 3.986003 7.607094 9.482026 4.744750 6.032099 21 C 4.704226 8.679763 10.819939 6.054647 7.001362 22 C 6.078519 9.901826 11.610600 6.935410 7.898983 23 C 6.760578 10.171639 11.195863 6.737129 7.946048 24 C 6.292339 9.279289 9.908974 5.591006 7.106613 25 C 4.975353 7.966824 8.980875 4.462546 6.100972 26 C 5.266046 2.373992 3.622716 2.358609 2.978038 27 C 6.429730 3.622522 2.346911 2.646012 3.598242 28 C 7.600033 4.074868 1.344832 4.030286 4.598347 29 C 7.844114 3.614829 2.351435 4.943953 5.072048 30 C 6.924700 2.342270 3.608110 4.795619 4.650535 31 C 5.601039 1.354657 4.065319 3.684890 3.641034 32 H 8.068779 6.893402 6.630150 4.773631 3.125617 33 H 6.771044 3.350050 4.892694 4.256349 2.133295 34 H 4.127498 4.781525 5.735724 0.974219 3.235328 35 H 2.849283 2.275059 6.230729 3.357142 4.114783 36 H 2.454055 7.231435 10.618302 6.048696 6.867082 37 H 4.432176 8.683786 11.342963 6.555992 7.248541 38 H 6.777318 10.756181 12.649821 7.952352 8.736920 39 H 7.114865 9.724428 9.753556 5.779914 7.438089 40 H 4.914782 7.361177 7.988675 3.626870 5.625032 41 H 6.571745 4.511242 2.587209 2.247377 3.718801 42 H 8.878224 4.500964 2.596335 5.987349 6.034067 43 H 7.364138 2.554996 4.506480 5.765035 5.384285 44 H 4.136652 2.333021 6.144701 3.360425 2.075455 45 H 3.543509 3.866979 6.738060 2.710461 2.045618 46 H 4.206728 4.650873 5.515173 2.615273 5.168673 47 H 3.464124 4.384305 6.609079 3.938142 5.954498 48 H 4.611437 3.473407 4.914437 3.348790 5.238325 6 7 8 9 10 6 N 0.000000 7 N 2.261040 0.000000 8 N 4.468242 6.427413 0.000000 9 N 9.120196 11.215643 7.624221 0.000000 10 C 1.320069 1.359370 5.754303 9.905189 0.000000 11 C 2.203307 1.321496 5.646779 11.275546 2.088354 12 C 2.438233 3.601925 3.344615 9.960456 3.475135 13 C 3.301167 4.375545 2.955231 9.966565 4.273456 14 C 4.629611 5.867888 2.474480 10.036658 5.726183 15 C 5.748094 6.878206 3.183480 10.376902 6.760928 16 C 4.754886 6.435768 1.302894 8.884967 6.013950 17 C 6.082381 8.072146 2.305133 7.760349 7.400605 18 C 5.276687 7.381398 1.379648 6.862076 6.583334 19 C 8.198813 10.350782 6.482210 1.159817 9.069347 20 C 5.639454 7.866989 2.463279 5.387532 6.869161 21 C 6.524338 8.775720 3.726049 4.831523 7.716091 22 C 7.230855 9.485819 4.870819 3.509111 8.316227 23 C 7.154227 9.368091 5.079602 2.595322 8.144516 24 C 6.354474 8.519554 4.247678 3.509003 7.342375 25 C 5.545975 7.729960 2.868686 4.831880 6.664262 26 C 3.996324 4.278081 4.420302 11.307459 4.593178 27 C 4.337115 4.333111 5.187130 11.481105 4.668919 28 C 5.399954 4.864764 6.538214 12.795591 5.481648 29 C 6.094111 5.324590 7.208586 13.880609 6.160257 30 C 5.857445 5.276042 6.681637 13.746459 6.102828 31 C 4.877125 4.771697 5.350973 12.525195 5.368220 32 H 2.099395 2.151372 6.387569 9.622600 1.080845 33 H 3.231553 2.148660 6.122148 12.213184 3.147908 34 H 3.263024 5.010402 1.926105 8.128719 4.384658 35 H 5.105627 6.102003 3.316430 10.930446 6.141741 36 H 6.954736 8.970982 3.347888 7.718689 8.262189 37 H 6.890437 9.096797 4.065257 5.635393 8.107850 38 H 8.049475 10.288381 5.827617 3.491850 9.104893 39 H 6.615276 8.666408 4.887957 3.491597 7.480474 40 H 5.158339 7.227062 2.525879 5.645294 6.247057 41 H 4.128805 4.409880 4.937327 10.680041 4.474093 42 H 7.030489 6.031949 8.283289 14.883046 6.968540 43 H 6.656523 5.954507 7.440404 14.656171 6.876767 44 H 3.262570 3.969204 4.037832 10.874621 4.125195 45 H 2.521849 4.195860 2.736088 9.112806 3.755741 46 H 5.644081 6.907439 3.003851 9.653970 6.641324 47 H 6.655384 7.875203 3.487421 10.577776 7.731623 48 H 6.076030 6.862059 4.186023 11.333461 6.940383 11 12 13 14 15 11 C 0.000000 12 C 2.522658 0.000000 13 C 3.345314 1.553510 0.000000 14 C 4.760611 2.549057 1.563617 0.000000 15 C 5.838749 3.921166 2.560112 1.535553 0.000000 16 C 5.443032 2.968764 2.521464 1.506527 2.487220 17 C 7.222864 4.777754 4.811383 3.917256 4.682744 18 C 6.666638 4.355884 4.256516 3.669030 4.359951 19 C 10.322772 8.890593 8.888621 8.909714 9.279033 20 C 7.368430 5.318388 5.261085 4.931509 5.496011 21 C 8.337312 6.338343 6.491748 6.137428 6.787695 22 C 9.206768 7.409472 7.553650 7.333960 7.903514 23 C 9.208705 7.602453 7.587323 7.528337 7.944200 24 C 8.340926 6.778395 6.569180 6.589499 6.881182 25 C 7.377952 5.593548 5.321727 5.230136 5.569853 26 C 3.219345 2.512552 1.526219 2.537824 3.002841 27 C 3.605065 3.567764 2.533104 3.629010 3.681790 28 C 4.238071 4.702624 3.806402 4.778679 4.684198 29 C 4.542629 5.064580 4.350999 5.133524 5.125152 30 C 4.237086 4.383682 3.849030 4.427280 4.657666 31 C 3.579576 3.108199 2.563005 3.124753 3.623991 32 H 3.132014 4.461804 5.201468 6.635571 7.615486 33 H 1.080492 2.855108 3.537757 4.813702 5.837849 34 H 4.370027 2.654198 1.924212 2.488278 3.077127 35 H 4.874085 2.749424 2.166141 1.092175 2.154669 36 H 8.147914 5.736426 5.870641 4.953936 5.682271 37 H 8.576694 6.487937 6.780969 6.303068 7.067054 38 H 10.034778 8.261912 8.510094 8.263311 8.883805 39 H 8.593379 7.241333 6.913832 7.064943 7.218736 40 H 6.845018 5.127805 4.618657 4.608835 4.791543 41 H 3.909663 3.807533 2.725263 3.870994 3.833129 42 H 5.366345 6.109158 5.433838 6.185176 6.092976 43 H 4.893033 5.066774 4.698288 5.101805 5.370560 44 H 2.734316 1.090427 2.190270 2.808868 4.227299 45 H 3.309110 1.090340 2.180461 2.760558 4.197855 46 H 6.020993 4.219918 2.780972 2.169264 1.092038 47 H 6.795525 4.715374 3.510835 2.171742 1.092373 48 H 5.801031 4.242436 2.825153 2.174156 1.092284 16 17 18 19 20 16 C 0.000000 17 C 2.431415 0.000000 18 C 2.226585 1.365974 0.000000 19 C 7.735010 6.613615 5.702264 0.000000 20 C 3.596531 2.537441 1.474631 4.227715 0.000000 21 C 4.716746 3.034921 2.503440 3.719668 1.400194 22 C 5.972754 4.411656 3.775356 2.453607 2.420827 23 C 6.316474 5.202626 4.266767 1.435505 2.792210 24 C 5.538493 4.938981 3.764682 2.453914 2.420900 25 C 4.155911 3.756291 2.486776 3.720270 1.399797 26 C 3.866738 6.244019 5.748790 10.258778 6.749544 27 C 4.882092 7.241353 6.555028 10.498372 7.363972 28 C 6.137744 8.535161 7.909048 11.834257 8.745497 29 C 6.585716 8.992037 8.551469 12.879711 9.539193 30 C 5.874260 8.215035 7.955538 12.693945 9.079843 31 C 4.527959 6.849398 6.598504 11.451221 7.747300 32 H 6.809437 8.018603 7.113012 8.882229 7.189893 33 H 5.699093 7.613129 7.193476 11.229254 8.047541 34 H 2.453183 4.195961 3.175818 7.072131 3.772401 35 H 2.120220 4.267678 4.329178 9.790045 5.698992 36 H 3.489838 1.079778 2.208718 6.611154 2.939918 37 H 4.822489 2.753911 2.729015 4.584883 2.161045 38 H 6.859375 5.077341 4.648570 2.675248 3.403670 39 H 6.180061 5.875293 4.633323 2.675723 3.403903 40 H 3.778756 4.022552 2.686431 4.593792 2.150878 41 H 4.903900 7.143668 6.283435 9.740447 6.905361 42 H 7.650878 10.059779 9.629276 13.898346 10.611067 43 H 6.517859 8.774186 8.655062 13.585628 9.854423 44 H 3.359089 5.101191 4.954000 9.788164 6.061062 45 H 2.579041 3.933191 3.509457 8.029803 4.423332 46 H 2.771613 4.804843 4.203127 8.593227 5.104403 47 H 2.696718 4.498522 4.416281 9.469941 5.612014 48 H 3.440216 5.715391 5.412886 10.251902 6.539527 21 22 23 24 25 21 C 0.000000 22 C 1.385591 0.000000 23 C 2.407643 1.399641 0.000000 24 C 2.789062 2.426521 1.399116 0.000000 25 C 2.414294 2.789077 2.407645 1.386111 0.000000 26 C 8.005836 9.042313 8.997964 7.904501 6.702369 27 C 8.678871 9.581093 9.337613 8.131612 7.056416 28 C 10.062075 10.964412 10.698157 9.472020 8.421230 29 C 10.818263 11.820254 11.680873 10.510234 9.377995 30 C 10.293675 11.396176 11.419394 10.342892 9.121078 31 C 8.937217 10.064143 10.147545 9.121680 7.867478 32 H 7.947632 8.379400 8.102186 7.353298 6.866949 33 H 9.045232 10.002154 10.062696 9.176982 8.130741 34 H 5.091756 5.978348 5.818350 4.709126 3.526755 35 H 6.792968 8.061073 8.385638 7.534741 6.162567 36 H 2.942955 4.262059 5.272142 5.280858 4.280718 37 H 1.084429 2.133482 3.385747 3.873252 3.401861 38 H 2.146913 1.083876 2.157436 3.408277 3.872927 39 H 3.873044 3.408376 2.156887 1.083990 2.147660 40 H 3.395595 3.872646 3.390845 2.142504 1.083586 41 H 8.238976 9.026295 8.650881 7.392119 6.418721 42 H 11.896245 12.887092 12.719702 11.529416 10.419100 43 H 11.021221 12.175881 12.282469 11.252333 9.997803 44 H 6.998529 8.150248 8.469956 7.717568 6.493893 45 H 5.341668 6.428970 6.724443 6.023835 4.851187 46 H 6.462934 7.450522 7.321555 6.162123 4.930334 47 H 6.816952 7.974971 8.118656 7.146550 5.829911 48 H 7.844808 8.947377 8.939979 7.826914 6.544526 26 27 28 29 30 26 C 0.000000 27 C 1.393723 0.000000 28 C 2.405750 1.385319 0.000000 29 C 2.825182 2.428908 1.384916 0.000000 30 C 2.442972 2.785964 2.380712 1.390427 0.000000 31 C 1.394910 2.379013 2.720524 2.394105 1.384286 32 H 5.563835 5.497803 6.277512 7.045915 7.098616 33 H 3.048921 3.539620 3.915157 3.899725 3.449131 34 H 3.196553 3.608968 4.993331 5.876791 5.634679 35 H 2.758236 4.040056 4.998604 5.055661 4.099292 36 H 7.297906 8.316679 9.605458 10.032057 9.210677 37 H 8.304475 9.118240 10.487058 11.128853 10.479916 38 H 10.013712 10.597327 11.981528 12.807223 12.337405 39 H 8.131508 8.174166 9.461530 10.592559 10.566858 40 H 5.897766 6.136943 7.480042 8.485765 8.319922 41 H 2.145957 1.081616 2.146055 3.402921 3.867474 42 H 3.908147 3.404850 2.147630 1.083147 2.162283 43 H 3.410065 3.868870 3.377285 2.162287 1.083400 44 H 2.751585 3.991465 4.926779 4.986049 4.057622 45 H 3.461439 4.469684 5.690569 6.121813 5.430724 46 H 3.330772 3.676670 4.768665 5.474024 5.246239 47 H 4.009890 4.742687 5.666273 5.989449 5.424955 48 H 2.668478 3.206040 3.956371 4.270048 3.874253 31 32 33 34 35 31 C 0.000000 32 H 6.405485 0.000000 33 H 2.987117 4.162775 0.000000 34 H 4.434541 5.020603 4.935328 0.000000 35 H 2.823537 7.125435 4.720444 3.490827 0.000000 36 H 7.847401 8.833173 8.543272 5.236234 5.212872 37 H 9.101291 8.406583 9.218327 5.622168 6.805522 38 H 10.990727 9.125892 10.834380 6.999112 8.927770 39 H 9.422121 7.400224 9.455757 4.995737 8.072454 40 H 7.124350 6.514496 7.557705 2.752020 5.624198 41 H 3.367021 5.157840 4.120540 3.169371 4.522585 42 H 3.386832 7.805253 4.661868 6.930191 6.062979 43 H 2.135524 7.891646 3.967021 6.556211 4.571907 44 H 2.820581 5.161179 2.697432 3.633322 2.563197 45 H 4.113465 4.604947 3.797288 2.539702 3.067895 46 H 4.257151 7.388182 6.177440 2.649180 3.061336 47 H 4.432213 8.585524 6.759100 3.889914 2.513278 48 H 3.075572 7.835280 5.640801 3.744582 2.474092 36 37 38 39 40 36 H 0.000000 37 H 2.337627 0.000000 38 H 4.727299 2.457589 0.000000 39 H 6.291117 4.957200 4.303196 0.000000 40 H 4.746731 4.297965 4.956504 2.472236 0.000000 41 H 8.219457 8.789863 10.064845 7.332174 5.454493 42 H 11.095909 12.211906 13.878571 11.570970 9.507165 43 H 9.720849 11.123747 13.085329 11.528710 9.238208 44 H 5.992191 7.002345 8.946627 8.241735 6.075909 45 H 4.839402 5.447318 7.241058 6.598302 4.560693 46 H 5.815287 6.899861 8.477387 6.383823 4.043290 47 H 5.389885 7.006678 8.908644 7.558151 5.159569 48 H 6.712778 8.125854 9.937740 8.088517 5.702482 41 42 43 44 45 41 H 0.000000 42 H 4.287889 0.000000 43 H 4.950464 2.518646 0.000000 44 H 4.474230 5.982932 4.537536 0.000000 45 H 4.539171 7.176993 6.087016 1.772122 0.000000 46 H 3.516823 6.433838 6.080653 4.762040 4.410856 47 H 4.911828 6.908867 6.005288 4.908068 4.851856 48 H 3.564822 5.171215 4.572127 4.424067 4.755667 46 47 48 46 H 0.000000 47 H 1.775998 0.000000 48 H 1.774581 1.771229 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2318377 0.0730088 0.0655503 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.4972918810 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4548406329 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-13308.chk" B after Tr= 0.000794 -0.000249 0.000213 Rot= 1.000000 0.000007 -0.000018 -0.000022 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40406700. Iteration 1 A*A^-1 deviation from unit magnitude is 6.00D-15 for 3656. Iteration 1 A*A^-1 deviation from orthogonality is 2.27D-15 for 3050 2948. Iteration 1 A^-1*A deviation from unit magnitude is 6.00D-15 for 3656. Iteration 1 A^-1*A deviation from orthogonality is 2.28D-15 for 3668 3667. Error on total polarization charges = 0.01037 SCF Done: E(RwB97XD) = -1794.99734971 A.U. after 9 cycles NFock= 9 Conv=0.39D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000038622 -0.000094130 -0.000019560 2 9 0.000030886 -0.000015101 -0.000015227 3 9 0.000041857 -0.000016925 -0.000015442 4 8 0.000057172 -0.000004755 0.000028563 5 7 0.000159513 0.000070741 -0.000046835 6 7 -0.000033494 -0.000058589 0.000061006 7 7 0.000048047 0.000080238 -0.000067172 8 7 0.000054227 -0.000053136 -0.000006850 9 7 0.000026438 -0.000064214 0.000080877 10 6 -0.000114750 -0.000047283 -0.000010442 11 6 -0.000005493 -0.000001802 -0.000014507 12 6 -0.000062394 -0.000000950 0.000043337 13 6 0.000034986 0.000010395 -0.000049580 14 6 -0.000120774 -0.000028550 -0.000014687 15 6 0.000019634 -0.000007932 -0.000009954 16 6 -0.000019747 0.000143031 0.000034127 17 6 0.000026278 0.000107462 0.000010965 18 6 -0.000028154 -0.000047704 -0.000038807 19 6 -0.000020061 0.000103213 -0.000149225 20 6 -0.000021420 -0.000001974 -0.000006639 21 6 -0.000036132 0.000026422 0.000040734 22 6 -0.000011593 -0.000005668 0.000067742 23 6 -0.000033191 -0.000026857 0.000030521 24 6 0.000078742 -0.000038632 -0.000027722 25 6 0.000038674 -0.000004915 -0.000016579 26 6 -0.000031606 0.000048893 0.000024953 27 6 -0.000003755 0.000024715 -0.000010581 28 6 -0.000005023 0.000004651 0.000018023 29 6 -0.000046930 0.000000081 0.000021849 30 6 -0.000010560 0.000016494 -0.000023766 31 6 0.000018105 0.000014509 0.000013830 32 1 -0.000008220 -0.000010950 -0.000003846 33 1 -0.000008971 -0.000007462 0.000022507 34 1 0.000019013 -0.000051006 0.000038272 35 1 0.000002177 -0.000046632 0.000025719 36 1 -0.000003992 0.000013200 0.000000240 37 1 0.000014792 -0.000015942 0.000001037 38 1 -0.000017425 0.000005309 -0.000010510 39 1 -0.000008505 -0.000000934 -0.000015605 40 1 0.000004857 -0.000010632 0.000011520 41 1 0.000005207 -0.000017703 -0.000011398 42 1 -0.000005359 0.000006267 -0.000007683 43 1 0.000013080 0.000000356 -0.000004247 44 1 0.000033864 -0.000022096 0.000033565 45 1 -0.000018695 0.000012549 -0.000015633 46 1 -0.000008967 -0.000017568 -0.000006432 47 1 0.000008009 0.000023555 -0.000000585 48 1 -0.000011725 0.000007963 0.000010129 ------------------------------------------------------------------- Cartesian Forces: Max 0.000159513 RMS 0.000041709 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000106174 RMS 0.000026531 Search for a local minimum. Step number 9 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 DE= -5.84D-06 DEPred=-6.28D-06 R= 9.31D-01 TightC=F SS= 1.41D+00 RLast= 1.56D-02 DXNew= 2.1213D-01 4.6916D-02 Trust test= 9.31D-01 RLast= 1.56D-02 DXMaxT set to 1.26D-01 ITU= 1 -1 1 1 1 0 -1 0 0 Eigenvalues --- 0.00272 0.00297 0.00432 0.00756 0.00894 Eigenvalues --- 0.01086 0.01105 0.01291 0.01583 0.01601 Eigenvalues --- 0.01682 0.01797 0.01856 0.01992 0.02101 Eigenvalues --- 0.02107 0.02157 0.02163 0.02191 0.02191 Eigenvalues --- 0.02202 0.02209 0.02215 0.02219 0.02223 Eigenvalues --- 0.02241 0.02243 0.02253 0.02262 0.02272 Eigenvalues --- 0.02278 0.02376 0.02460 0.02507 0.02541 Eigenvalues --- 0.02898 0.03442 0.04423 0.04650 0.05093 Eigenvalues --- 0.05397 0.05573 0.05615 0.05690 0.05884 Eigenvalues --- 0.06917 0.08105 0.08406 0.09488 0.12677 Eigenvalues --- 0.15699 0.15931 0.15971 0.15998 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16001 Eigenvalues --- 0.16005 0.16025 0.16039 0.16556 0.17355 Eigenvalues --- 0.18581 0.19250 0.20808 0.22019 0.22125 Eigenvalues --- 0.22421 0.22917 0.23151 0.23419 0.23613 Eigenvalues --- 0.23904 0.24088 0.24603 0.24953 0.24992 Eigenvalues --- 0.24999 0.25039 0.25236 0.25640 0.25878 Eigenvalues --- 0.26413 0.27923 0.28941 0.29527 0.30130 Eigenvalues --- 0.30771 0.32758 0.33437 0.34493 0.34558 Eigenvalues --- 0.34582 0.34633 0.34788 0.34976 0.35265 Eigenvalues --- 0.35403 0.35502 0.35504 0.35560 0.35567 Eigenvalues --- 0.35609 0.35803 0.35896 0.36039 0.36256 Eigenvalues --- 0.38669 0.39456 0.40118 0.41983 0.42595 Eigenvalues --- 0.43115 0.43473 0.44706 0.45855 0.46021 Eigenvalues --- 0.46802 0.46861 0.46988 0.47129 0.47549 Eigenvalues --- 0.47886 0.48143 0.48235 0.50353 0.52186 Eigenvalues --- 0.52824 0.53653 0.54023 0.56226 0.59782 Eigenvalues --- 0.64057 0.64916 1.28251 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 7 6 5 RFO step: Lambda=-4.23323699D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.61400 0.11399 0.15816 0.08510 0.02875 Iteration 1 RMS(Cart)= 0.00167648 RMS(Int)= 0.00000091 Iteration 2 RMS(Cart)= 0.00000146 RMS(Int)= 0.00000008 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000008 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27545 0.00000 0.00001 -0.00005 -0.00005 3.27541 R2 3.24666 -0.00002 -0.00005 -0.00001 -0.00006 3.24660 R3 2.55993 -0.00004 -0.00009 0.00003 -0.00006 2.55987 R4 2.54136 0.00005 0.00017 -0.00008 0.00009 2.54145 R5 2.65388 0.00011 0.00026 -0.00009 0.00017 2.65405 R6 1.84101 0.00005 0.00006 0.00005 0.00011 1.84112 R7 2.55567 -0.00007 -0.00001 -0.00011 -0.00011 2.55555 R8 2.54015 0.00000 -0.00008 0.00008 0.00000 2.54015 R9 2.73548 0.00004 0.00012 0.00003 0.00015 2.73563 R10 2.49457 -0.00002 -0.00002 0.00001 -0.00001 2.49456 R11 2.56884 0.00006 0.00004 0.00005 0.00009 2.56892 R12 2.49727 -0.00001 0.00006 -0.00005 0.00001 2.49728 R13 2.46211 0.00005 -0.00001 0.00010 0.00009 2.46221 R14 2.60716 0.00000 0.00002 -0.00002 0.00000 2.60716 R15 2.19174 0.00009 0.00002 0.00005 0.00007 2.19180 R16 2.04250 -0.00001 -0.00001 -0.00001 -0.00002 2.04248 R17 2.04183 -0.00001 -0.00001 -0.00003 -0.00003 2.04180 R18 2.93571 0.00002 -0.00006 0.00018 0.00012 2.93583 R19 2.06061 -0.00005 -0.00002 -0.00010 -0.00012 2.06049 R20 2.06044 -0.00002 -0.00001 -0.00005 -0.00006 2.06038 R21 2.95481 0.00010 -0.00003 0.00033 0.00030 2.95511 R22 2.88414 0.00003 -0.00010 0.00019 0.00009 2.88423 R23 2.90178 0.00000 0.00000 0.00001 0.00002 2.90179 R24 2.84692 -0.00002 -0.00004 0.00002 -0.00002 2.84691 R25 2.06391 -0.00004 0.00000 -0.00010 -0.00010 2.06381 R26 2.06365 0.00000 0.00000 0.00001 0.00001 2.06367 R27 2.06429 -0.00002 0.00002 -0.00009 -0.00007 2.06422 R28 2.06412 -0.00001 -0.00003 0.00004 0.00000 2.06412 R29 2.58132 0.00001 0.00000 0.00002 0.00002 2.58133 R30 2.04048 0.00000 -0.00001 0.00001 0.00001 2.04049 R31 2.78665 0.00003 0.00002 0.00003 0.00006 2.78670 R32 2.71271 -0.00005 0.00001 -0.00014 -0.00013 2.71258 R33 2.64598 0.00005 -0.00002 0.00015 0.00013 2.64611 R34 2.64523 0.00007 -0.00004 0.00020 0.00016 2.64539 R35 2.61839 0.00001 0.00007 -0.00008 -0.00002 2.61837 R36 2.04927 -0.00002 -0.00001 -0.00003 -0.00005 2.04923 R37 2.64494 0.00005 -0.00006 0.00019 0.00013 2.64507 R38 2.04823 -0.00001 -0.00002 0.00001 -0.00001 2.04822 R39 2.64395 0.00003 -0.00001 0.00009 0.00008 2.64402 R40 2.61937 0.00000 0.00006 -0.00008 -0.00003 2.61935 R41 2.04844 0.00000 -0.00003 0.00004 0.00001 2.04845 R42 2.04768 -0.00001 -0.00001 -0.00002 -0.00002 2.04766 R43 2.63376 0.00002 0.00002 0.00001 0.00003 2.63379 R44 2.63600 -0.00001 -0.00001 0.00000 -0.00001 2.63599 R45 2.61787 0.00000 -0.00006 0.00008 0.00001 2.61789 R46 2.04396 0.00001 0.00001 0.00002 0.00002 2.04398 R47 2.61711 0.00003 -0.00002 0.00007 0.00005 2.61716 R48 2.62753 -0.00003 0.00000 -0.00005 -0.00004 2.62748 R49 2.04685 0.00001 0.00000 0.00002 0.00002 2.04687 R50 2.61592 0.00001 0.00003 -0.00002 0.00002 2.61594 R51 2.04733 -0.00001 -0.00001 -0.00001 -0.00002 2.04731 A1 1.56336 -0.00002 -0.00006 0.00004 -0.00002 1.56334 A2 1.86032 0.00007 0.00019 -0.00008 0.00011 1.86043 A3 1.91262 0.00008 0.00015 0.00007 0.00022 1.91283 A4 2.11305 -0.00006 -0.00016 0.00005 -0.00011 2.11294 A5 2.25561 -0.00002 -0.00002 -0.00006 -0.00008 2.25553 A6 1.78860 -0.00008 -0.00024 -0.00005 -0.00028 1.78831 A7 1.78593 -0.00008 -0.00021 -0.00002 -0.00023 1.78570 A8 1.95777 -0.00003 -0.00001 -0.00010 -0.00011 1.95766 A9 2.00869 0.00009 0.00027 0.00004 0.00030 2.00900 A10 2.12290 -0.00005 -0.00012 -0.00009 -0.00020 2.12270 A11 2.15157 -0.00004 -0.00015 0.00005 -0.00010 2.15147 A12 1.92892 0.00000 0.00004 -0.00004 0.00000 1.92892 A13 2.14453 -0.00002 0.00002 -0.00010 -0.00008 2.14446 A14 2.20970 0.00002 -0.00006 0.00014 0.00008 2.20978 A15 1.95457 -0.00006 0.00002 -0.00015 -0.00013 1.95444 A16 1.90083 0.00000 -0.00018 0.00013 -0.00005 1.90078 A17 1.86002 0.00004 -0.00004 0.00027 0.00023 1.86025 A18 1.93123 0.00003 0.00016 -0.00002 0.00014 1.93136 A19 1.91782 0.00001 -0.00003 0.00004 0.00000 1.91783 A20 1.89725 -0.00002 0.00006 -0.00026 -0.00019 1.89705 A21 1.91362 0.00000 -0.00014 0.00006 -0.00008 1.91354 A22 1.92944 0.00000 0.00015 -0.00010 0.00004 1.92948 A23 1.86948 0.00001 -0.00001 0.00013 0.00012 1.86960 A24 1.91500 0.00000 -0.00012 0.00013 0.00001 1.91502 A25 1.90829 -0.00004 0.00004 -0.00022 -0.00018 1.90811 A26 1.92743 0.00003 0.00009 0.00000 0.00009 1.92752 A27 1.94412 0.00001 0.00024 -0.00024 0.00000 1.94411 A28 1.92708 -0.00005 0.00010 -0.00039 -0.00029 1.92679 A29 1.88464 0.00003 -0.00013 0.00043 0.00030 1.88494 A30 1.91441 0.00005 -0.00012 0.00039 0.00026 1.91468 A31 1.90235 -0.00002 0.00001 -0.00012 -0.00011 1.90224 A32 1.89006 -0.00001 -0.00010 -0.00005 -0.00016 1.88990 A33 1.92246 0.00004 0.00018 0.00002 0.00020 1.92266 A34 1.92553 -0.00002 -0.00008 -0.00006 -0.00015 1.92538 A35 1.92896 -0.00002 -0.00002 -0.00005 -0.00007 1.92889 A36 1.89868 -0.00001 -0.00005 0.00005 0.00000 1.89868 A37 1.89657 0.00000 0.00005 0.00003 0.00008 1.89665 A38 1.89089 0.00001 -0.00008 0.00002 -0.00005 1.89084 A39 1.98469 0.00002 0.00005 0.00002 0.00007 1.98476 A40 2.14623 0.00000 -0.00026 0.00040 0.00014 2.14637 A41 2.15217 -0.00002 0.00020 -0.00042 -0.00022 2.15196 A42 1.92588 0.00002 0.00010 -0.00007 0.00003 1.92591 A43 2.10990 -0.00002 -0.00005 -0.00005 -0.00010 2.10980 A44 2.24721 0.00000 -0.00005 0.00010 0.00005 2.24726 A45 1.99295 0.00000 -0.00007 0.00011 0.00004 1.99299 A46 2.08176 0.00001 0.00007 -0.00007 -0.00001 2.08175 A47 2.20842 -0.00001 0.00001 -0.00003 -0.00002 2.20840 A48 2.11333 -0.00001 -0.00001 -0.00004 -0.00004 2.11329 A49 2.09046 0.00000 0.00004 -0.00006 -0.00002 2.09044 A50 2.07939 0.00001 -0.00003 0.00009 0.00006 2.07945 A51 2.10631 -0.00001 0.00002 -0.00006 -0.00004 2.10627 A52 2.10018 0.00001 -0.00002 0.00012 0.00011 2.10028 A53 2.07655 0.00000 0.00000 -0.00006 -0.00006 2.07649 A54 2.08802 -0.00002 -0.00001 -0.00009 -0.00010 2.08792 A55 2.09931 -0.00001 -0.00001 -0.00008 -0.00010 2.09922 A56 2.09581 0.00003 0.00002 0.00017 0.00020 2.09600 A57 2.09190 0.00000 0.00001 -0.00008 -0.00007 2.09183 A58 2.09297 -0.00004 -0.00003 -0.00011 -0.00014 2.09284 A59 2.09830 0.00005 0.00002 0.00019 0.00021 2.09851 A60 2.08803 -0.00004 -0.00003 -0.00013 -0.00016 2.08787 A61 2.09553 0.00003 0.00003 0.00016 0.00019 2.09572 A62 2.09962 0.00000 0.00000 -0.00003 -0.00003 2.09959 A63 2.10626 0.00001 0.00004 -0.00001 0.00003 2.10629 A64 2.08524 0.00001 -0.00001 0.00009 0.00008 2.08532 A65 2.09166 -0.00002 -0.00003 -0.00008 -0.00011 2.09155 A66 2.09920 0.00001 -0.00004 0.00007 0.00004 2.09924 A67 2.13973 0.00002 0.00003 0.00001 0.00004 2.13978 A68 2.04384 -0.00002 0.00000 -0.00007 -0.00008 2.04376 A69 2.09299 0.00001 -0.00002 0.00005 0.00004 2.09303 A70 2.08877 0.00001 0.00009 -0.00005 0.00003 2.08881 A71 2.10141 -0.00002 -0.00007 0.00000 -0.00007 2.10134 A72 2.06895 -0.00001 -0.00006 0.00002 -0.00005 2.06890 A73 2.07596 0.00002 0.00000 0.00007 0.00007 2.07603 A74 2.13828 -0.00001 0.00007 -0.00009 -0.00002 2.13826 A75 2.06198 0.00001 -0.00005 0.00007 0.00002 2.06200 A76 2.10251 0.00000 0.00009 -0.00006 0.00003 2.10255 A77 2.11869 -0.00001 -0.00004 -0.00001 -0.00006 2.11864 A78 2.08168 -0.00001 0.00002 -0.00006 -0.00004 2.08164 A79 2.11835 -0.00001 -0.00006 0.00001 -0.00005 2.11830 A80 2.08316 0.00002 0.00003 0.00005 0.00009 2.08325 A81 2.08384 -0.00002 0.00001 -0.00009 -0.00007 2.08376 A82 2.05170 0.00000 0.00001 -0.00002 -0.00001 2.05169 A83 2.14760 0.00002 -0.00002 0.00010 0.00008 2.14769 A84 3.14242 -0.00008 -0.00058 -0.00048 -0.00106 3.14136 A85 3.14095 0.00006 0.00037 0.00200 0.00238 3.14333 D1 -0.00085 0.00005 0.00059 0.00072 0.00131 0.00046 D2 3.12670 0.00004 -0.00028 0.00109 0.00081 3.12752 D3 0.00927 -0.00006 -0.00063 -0.00075 -0.00138 0.00789 D4 -3.11272 -0.00002 -0.00037 -0.00012 -0.00050 -3.11322 D5 1.26271 0.00002 -0.00013 0.00146 0.00134 1.26405 D6 -0.85078 0.00002 0.00002 0.00133 0.00135 -0.84943 D7 -2.95157 -0.00002 -0.00016 0.00131 0.00114 -2.95043 D8 0.00524 0.00000 0.00003 -0.00012 -0.00008 0.00516 D9 3.08643 0.00000 -0.00051 0.00082 0.00031 3.08674 D10 -0.00626 0.00000 -0.00006 0.00016 0.00011 -0.00615 D11 -3.14054 0.00001 0.00023 0.00009 0.00032 -3.14022 D12 -3.08104 0.00000 0.00055 -0.00088 -0.00033 -3.08136 D13 0.06787 0.00001 0.00084 -0.00095 -0.00011 0.06776 D14 -1.58381 0.00000 -0.00030 0.00088 0.00058 -1.58322 D15 2.55771 0.00000 -0.00039 0.00092 0.00053 2.55824 D16 0.51386 0.00000 -0.00035 0.00101 0.00066 0.51452 D17 1.48429 0.00000 -0.00095 0.00202 0.00107 1.48535 D18 -0.65738 0.00000 -0.00104 0.00206 0.00102 -0.65637 D19 -2.70123 0.00001 -0.00101 0.00215 0.00115 -2.70008 D20 -0.00273 0.00000 0.00000 0.00004 0.00003 -0.00270 D21 3.13183 0.00000 0.00002 0.00012 0.00014 3.13197 D22 -0.00085 0.00000 -0.00003 0.00006 0.00003 -0.00082 D23 -3.13527 0.00000 -0.00005 -0.00003 -0.00008 -3.13536 D24 0.00422 0.00000 0.00005 -0.00013 -0.00008 0.00414 D25 3.13816 -0.00001 -0.00025 -0.00006 -0.00031 3.13785 D26 -0.00784 -0.00004 -0.00038 -0.00048 -0.00086 -0.00870 D27 -3.13534 -0.00002 0.00050 -0.00086 -0.00036 -3.13570 D28 0.01543 -0.00001 -0.00012 -0.00012 -0.00024 0.01518 D29 -3.13650 0.00001 0.00007 0.00024 0.00031 -3.13618 D30 0.94988 0.00002 0.00045 0.00145 0.00191 0.95179 D31 3.07206 0.00001 0.00047 0.00144 0.00191 3.07397 D32 -1.09483 0.00003 0.00052 0.00139 0.00191 -1.09292 D33 3.07420 0.00000 0.00035 0.00150 0.00185 3.07605 D34 -1.08681 0.00000 0.00037 0.00149 0.00185 -1.08496 D35 1.02949 0.00001 0.00042 0.00143 0.00186 1.03135 D36 -1.11374 0.00000 0.00051 0.00119 0.00170 -1.11204 D37 1.00844 0.00000 0.00053 0.00118 0.00170 1.01014 D38 3.12473 0.00001 0.00058 0.00112 0.00171 3.12644 D39 -1.04267 -0.00002 -0.00018 0.00020 0.00002 -1.04265 D40 1.08889 0.00001 -0.00010 0.00025 0.00015 1.08905 D41 -3.13093 -0.00001 -0.00024 0.00022 -0.00002 -3.13095 D42 3.12785 -0.00002 -0.00002 0.00011 0.00010 3.12794 D43 -1.02378 0.00001 0.00006 0.00017 0.00023 -1.02355 D44 1.03959 -0.00002 -0.00009 0.00013 0.00005 1.03963 D45 1.02311 0.00001 -0.00005 0.00030 0.00026 1.02336 D46 -3.12852 0.00004 0.00003 0.00036 0.00039 -3.12813 D47 -1.06515 0.00002 -0.00011 0.00032 0.00021 -1.06494 D48 -0.02910 0.00002 0.00053 -0.00002 0.00050 -0.02860 D49 -3.13884 0.00002 0.00074 -0.00038 0.00037 -3.13848 D50 2.04326 0.00000 0.00037 0.00000 0.00037 2.04363 D51 -1.06648 0.00001 0.00059 -0.00036 0.00024 -1.06625 D52 -2.13118 0.00000 0.00031 0.00002 0.00033 -2.13085 D53 1.04227 0.00000 0.00053 -0.00034 0.00019 1.04246 D54 1.00626 -0.00001 0.00024 0.00013 0.00037 1.00663 D55 3.10264 -0.00001 0.00024 0.00016 0.00040 3.10304 D56 -1.08969 -0.00003 0.00008 0.00011 0.00019 -1.08950 D57 -1.13261 0.00001 0.00004 0.00053 0.00056 -1.13204 D58 0.96377 0.00002 0.00003 0.00056 0.00059 0.96437 D59 3.05463 0.00000 -0.00013 0.00051 0.00038 3.05501 D60 3.08398 0.00001 0.00023 0.00044 0.00067 3.08465 D61 -1.10282 0.00002 0.00023 0.00047 0.00070 -1.10212 D62 0.98804 0.00000 0.00007 0.00042 0.00049 0.98852 D63 2.37235 0.00001 0.00180 -0.00198 -0.00018 2.37217 D64 -0.78462 -0.00001 0.00085 -0.00157 -0.00072 -0.78535 D65 -1.76189 0.00001 0.00209 -0.00229 -0.00020 -1.76209 D66 1.36433 -0.00001 0.00113 -0.00188 -0.00075 1.36358 D67 0.31231 0.00001 0.00197 -0.00225 -0.00028 0.31203 D68 -2.84467 -0.00001 0.00101 -0.00183 -0.00082 -2.84549 D69 -0.01575 0.00005 0.00056 0.00065 0.00122 -0.01453 D70 3.13705 0.00003 0.00035 0.00026 0.00061 3.13767 D71 3.10426 0.00001 0.00028 -0.00004 0.00024 3.10451 D72 -0.02611 -0.00001 0.00007 -0.00043 -0.00036 -0.02647 D73 2.83043 -0.00001 -0.00051 0.00068 0.00017 2.83060 D74 -0.30899 0.00000 -0.00052 0.00078 0.00026 -0.30873 D75 -0.32289 0.00001 -0.00029 0.00109 0.00080 -0.32209 D76 2.82087 0.00001 -0.00030 0.00120 0.00090 2.82177 D77 3.13244 0.00000 0.00006 0.00005 0.00011 3.13255 D78 -0.02789 0.00001 0.00009 0.00019 0.00028 -0.02762 D79 -0.01131 0.00000 0.00007 -0.00005 0.00002 -0.01130 D80 3.11155 0.00000 0.00009 0.00008 0.00018 3.11173 D81 -3.13608 0.00000 -0.00004 -0.00010 -0.00014 -3.13622 D82 -0.00093 0.00000 -0.00008 -0.00011 -0.00019 -0.00112 D83 0.00763 0.00000 -0.00005 0.00001 -0.00004 0.00759 D84 -3.14040 0.00000 -0.00009 0.00000 -0.00009 -3.14049 D85 0.00729 0.00000 -0.00003 0.00009 0.00006 0.00735 D86 3.13916 0.00000 -0.00004 0.00010 0.00006 3.13922 D87 -3.11582 0.00000 -0.00005 -0.00005 -0.00010 -3.11592 D88 0.01605 0.00000 -0.00006 -0.00003 -0.00010 0.01595 D89 3.13810 -0.00001 -0.00010 -0.00007 -0.00017 3.13793 D90 0.00050 0.00000 -0.00004 -0.00008 -0.00012 0.00038 D91 0.00621 0.00000 -0.00008 -0.00009 -0.00017 0.00604 D92 -3.13139 0.00000 -0.00003 -0.00009 -0.00012 -3.13151 D93 3.14147 0.00001 0.00012 0.00002 0.00015 -3.14157 D94 0.00303 0.00000 0.00011 0.00004 0.00015 0.00318 D95 -0.00412 0.00000 0.00006 0.00003 0.00009 -0.00402 D96 3.14063 0.00000 0.00005 0.00005 0.00010 3.14073 D97 -0.00001 0.00000 -0.00002 0.00001 -0.00001 -0.00002 D98 -3.13514 0.00000 0.00002 0.00001 0.00004 -3.13510 D99 3.13842 0.00000 -0.00001 -0.00001 -0.00002 3.13840 D100 0.00329 0.00000 0.00003 0.00000 0.00003 0.00332 D101 -3.10970 0.00000 0.00009 -0.00016 -0.00007 -3.10978 D102 0.02686 0.00001 0.00022 -0.00004 0.00018 0.02704 D103 0.00174 0.00000 -0.00011 0.00017 0.00006 0.00180 D104 3.13830 0.00000 0.00002 0.00030 0.00032 3.13862 D105 -0.02205 0.00000 -0.00022 0.00030 0.00008 -0.02197 D106 3.10870 0.00000 -0.00001 0.00011 0.00009 3.10880 D107 -3.13274 0.00000 -0.00001 -0.00004 -0.00006 -3.13280 D108 -0.00199 0.00000 0.00020 -0.00024 -0.00004 -0.00203 D109 3.13918 0.00000 0.00004 -0.00004 -0.00001 3.13917 D110 -0.00032 0.00000 -0.00005 -0.00002 -0.00008 -0.00039 D111 0.00266 -0.00001 -0.00009 -0.00017 -0.00027 0.00239 D112 -3.13684 -0.00001 -0.00018 -0.00015 -0.00033 -3.13717 D113 -3.14046 0.00000 0.00005 -0.00005 0.00000 -3.14046 D114 0.00066 0.00000 -0.00002 0.00000 -0.00002 0.00064 D115 -0.00097 0.00000 0.00014 -0.00007 0.00007 -0.00090 D116 3.14015 0.00000 0.00007 -0.00002 0.00005 3.14020 D117 0.00076 0.00000 -0.00006 0.00001 -0.00005 0.00071 D118 3.14126 0.00000 -0.00008 0.00003 -0.00005 3.14120 D119 -3.14035 0.00000 0.00002 -0.00005 -0.00003 -3.14038 D120 0.00014 0.00000 0.00000 -0.00003 -0.00003 0.00011 D121 3.13168 0.00000 0.00010 -0.00004 0.00005 3.13173 D122 0.00074 0.00000 -0.00011 0.00015 0.00004 0.00078 D123 -0.00884 0.00000 0.00011 -0.00006 0.00005 -0.00879 D124 -3.13978 0.00000 -0.00009 0.00013 0.00004 -3.13974 Item Value Threshold Converged? Maximum Force 0.000106 0.000002 NO RMS Force 0.000027 0.000001 NO Maximum Displacement 0.010073 0.000006 NO RMS Displacement 0.001677 0.000004 NO Predicted change in Energy=-6.999609D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.994222 7.923820 6.675909 2 9 0 -2.006872 10.813504 2.836057 3 9 0 2.411056 9.468839 -0.000607 4 8 0 1.072254 8.392832 4.470780 5 7 0 1.118057 11.168234 5.085480 6 7 0 2.151595 10.904302 5.916722 7 7 0 2.702208 12.547836 4.464463 8 7 0 -0.511622 7.358756 6.485929 9 7 0 3.790891 4.285562 11.979039 10 6 0 3.072413 11.756226 5.505766 11 6 0 1.466483 12.143339 4.228381 12 6 0 -0.104812 10.395815 5.145509 13 6 0 -0.064961 9.168897 4.193315 14 6 0 -1.365942 8.319811 4.371923 15 6 0 -1.375279 7.105106 3.432583 16 6 0 -1.500066 7.858693 5.799851 17 6 0 -2.210130 7.232426 8.039286 18 6 0 -0.891302 7.006252 7.764607 19 6 0 2.999262 4.748116 11.268670 20 6 0 0.109805 6.429332 8.680889 21 6 0 -0.108379 6.399131 10.063718 22 6 0 0.833247 5.845392 10.916097 23 6 0 2.018465 5.318850 10.389595 24 6 0 2.252345 5.351358 9.010507 25 6 0 1.301253 5.903881 8.167057 26 6 0 0.062053 9.652555 2.751290 27 6 0 1.187279 9.325174 1.996838 28 6 0 1.312568 9.799526 0.701299 29 6 0 0.352582 10.600709 0.105822 30 6 0 -0.775693 10.933444 0.847109 31 6 0 -0.899406 10.458451 2.141462 32 1 0 4.043118 11.812774 5.977719 33 1 0 0.798082 12.523193 3.469188 34 1 0 0.903814 7.946082 5.320052 35 1 0 -2.220371 8.957882 4.136247 36 1 0 -2.758713 7.017359 8.944123 37 1 0 -1.011947 6.825676 10.485093 38 1 0 0.658605 5.827448 11.985655 39 1 0 3.171485 4.943564 8.605624 40 1 0 1.476182 5.925375 7.097913 41 1 0 1.960349 8.704735 2.429667 42 1 0 0.485104 10.954331 -0.909372 43 1 0 -1.558798 11.557161 0.433034 44 1 0 -0.945505 11.045589 4.900721 45 1 0 -0.210992 10.060885 6.177653 46 1 0 -0.496028 6.483063 3.612979 47 1 0 -2.271826 6.503730 3.599170 48 1 0 -1.367053 7.427986 2.389143 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.906077 0.000000 3 F 8.728114 5.419675 0.000000 4 O 4.649602 4.244171 4.789935 0.000000 5 N 5.474170 3.866642 5.516164 2.843029 0.000000 6 N 5.994921 5.176059 6.094477 3.092444 1.352340 7 N 7.662985 5.275893 5.431559 4.463278 2.190547 8 N 2.553173 5.243341 7.420893 2.763839 4.373698 9 N 9.348683 12.642081 13.125633 8.979678 10.101306 10 C 7.270532 5.815085 5.999140 4.047747 2.083719 11 C 6.610040 3.971300 5.092102 3.778952 1.344191 12 C 4.098972 3.020905 5.802705 2.419232 1.447634 13 C 4.036591 2.884077 4.879508 1.404465 2.488541 14 C 2.848940 2.998029 5.891094 2.441291 3.846157 15 C 3.716239 3.808801 5.631195 2.954066 5.045572 16 C 1.733270 4.215665 7.178771 2.944242 4.279948 17 C 1.718029 6.319733 9.539223 4.985461 5.940740 18 C 2.539581 6.326948 8.790247 4.077677 5.342036 19 C 8.191483 11.530796 12.232245 7.950385 9.109813 20 C 3.986029 7.606796 9.481705 4.744118 6.033302 21 C 4.704255 8.679288 10.819487 6.053899 7.002239 22 C 6.078534 9.901286 11.610051 6.934601 7.899992 23 C 6.760500 10.171062 11.195215 6.736249 7.947306 24 C 6.292407 9.278998 9.908532 5.590376 7.108340 25 C 4.975418 7.966659 8.980608 4.462038 6.102712 26 C 5.266116 2.373908 3.622775 2.358825 2.976721 27 C 6.429810 3.622432 2.346925 2.646296 3.597411 28 C 7.600176 4.074804 1.344880 4.030574 4.596981 29 C 7.844289 3.614760 2.351546 4.944239 5.070012 30 C 6.924928 2.342243 3.608193 4.795895 4.648139 31 C 5.601234 1.354624 4.065335 3.685098 3.638845 32 H 8.070662 6.889917 6.625559 4.774191 3.125300 33 H 6.768964 3.345394 4.895941 4.258902 2.133236 34 H 4.127170 4.781677 5.735851 0.974280 3.237776 35 H 2.849213 2.275831 6.230951 3.357465 4.114827 36 H 2.453962 7.230798 10.618119 6.048060 6.866457 37 H 4.432293 8.683340 11.342538 6.555291 7.249176 38 H 6.777265 10.755494 12.649161 7.951455 8.737706 39 H 7.114890 9.724169 9.753131 5.779373 7.440060 40 H 4.914915 7.361310 7.988686 3.626752 5.627229 41 H 6.571771 4.511197 2.587126 2.247696 3.719089 42 H 8.878412 4.500891 2.596504 5.987659 6.031968 43 H 7.364448 2.555057 4.506536 5.765310 5.381641 44 H 4.134486 2.333067 6.146190 3.360554 2.075444 45 H 3.544246 3.867542 6.737696 2.709712 2.045834 46 H 4.206935 4.651772 5.515795 2.615826 5.169560 47 H 3.464800 4.384825 6.609058 3.938436 5.954664 48 H 4.611930 3.474311 4.914274 3.348785 5.237887 6 7 8 9 10 6 N 0.000000 7 N 2.261290 0.000000 8 N 4.470752 6.429742 0.000000 9 N 9.123963 11.221376 7.624329 0.000000 10 C 1.320062 1.359416 5.757063 9.911120 0.000000 11 C 2.203426 1.321502 5.648156 11.279195 2.088201 12 C 2.438176 3.601997 3.344540 9.960362 3.474948 13 C 3.300739 4.375840 2.955029 9.966547 4.273162 14 C 4.630234 5.868100 2.474371 10.036748 5.726565 15 C 5.748363 6.878516 3.183263 10.376948 6.761137 16 C 4.756471 6.436647 1.302943 8.885035 6.015381 17 C 6.083798 8.072423 2.305169 7.760020 7.401942 18 C 5.279081 7.383321 1.379649 6.861962 6.586020 19 C 8.201251 10.354763 6.482003 1.159852 9.073589 20 C 5.642241 7.869873 2.463300 5.387387 6.872718 21 C 6.526992 8.778248 3.726132 4.831142 7.719510 22 C 7.233559 9.488907 4.870866 3.508642 8.320067 23 C 7.156927 9.371923 5.079485 2.595286 8.148767 24 C 6.357425 8.523978 4.247665 3.509306 7.346976 25 C 5.548992 7.733953 2.868688 4.832025 6.668540 26 C 3.994123 4.276451 4.420198 11.307529 4.590734 27 C 4.334632 4.332405 5.187003 11.481325 4.666511 28 C 5.396770 4.862686 6.538117 12.795831 5.478014 29 C 6.090580 5.320695 7.208528 13.880790 6.155656 30 C 5.854130 5.271366 6.681648 13.746559 6.098195 31 C 4.874421 4.767965 5.350970 12.525229 5.364524 32 H 2.099261 2.151348 6.390791 9.630078 1.080834 33 H 3.231598 2.148691 6.122701 12.216098 3.147773 34 H 3.265584 5.014220 1.925534 8.128759 4.387997 35 H 5.106146 6.101416 3.316328 10.930473 6.141651 36 H 6.955905 8.970796 3.347937 7.718209 8.263243 37 H 6.892983 9.098684 4.065441 5.634830 8.110858 38 H 8.052044 10.291174 5.827634 3.491228 9.108558 39 H 6.618215 8.671470 4.887897 3.492358 7.485405 40 H 5.161503 7.231541 2.525959 5.645552 6.251536 41 H 4.127254 4.411369 4.937162 10.680379 4.473330 42 H 7.026753 6.027679 8.283243 14.883275 6.963563 43 H 6.653124 5.948951 7.440478 14.656246 6.871707 44 H 3.262553 3.968990 4.036568 10.873546 4.124894 45 H 2.522153 4.196031 2.736223 9.111834 3.755844 46 H 5.644864 6.909067 3.003485 9.653893 6.642489 47 H 6.656030 7.875339 3.487516 10.578233 7.732058 48 H 6.075317 6.861393 4.185715 11.333372 6.939443 11 12 13 14 15 11 C 0.000000 12 C 2.522684 0.000000 13 C 3.345722 1.553573 0.000000 14 C 4.760526 2.549250 1.563777 0.000000 15 C 5.838895 3.921347 2.560250 1.535563 0.000000 16 C 5.443172 2.968481 2.521333 1.506518 2.487453 17 C 7.222019 4.776331 4.810734 3.917220 4.683471 18 C 6.667362 4.355155 4.256055 3.668927 4.360096 19 C 10.324941 8.889593 8.887824 8.909384 9.278807 20 C 7.369890 5.317702 5.260616 4.931422 5.496077 21 C 8.338302 6.337371 6.491157 6.137345 6.787885 22 C 9.208185 7.408508 7.553030 7.333853 7.903635 23 C 9.210803 7.601599 7.586660 7.528104 7.944069 24 C 8.343700 6.777975 6.568779 6.589399 6.881026 25 C 7.380468 5.593232 5.321419 5.230075 5.569740 26 C 3.218420 2.512482 1.526268 2.538076 3.003262 27 C 3.605522 3.567898 2.533187 3.629149 3.681952 28 C 4.237624 4.702715 3.806501 4.778854 4.684477 29 C 4.540482 5.064547 4.351094 5.133754 5.125630 30 C 4.233698 4.383534 3.849137 4.427616 4.658364 31 C 3.576522 3.107990 2.563074 3.125123 3.624689 32 H 3.131852 4.461577 5.201008 6.636060 7.615699 33 H 1.080474 2.854997 3.538433 4.813144 5.837851 34 H 4.373250 2.654992 1.924406 2.488054 3.076369 35 H 4.873245 2.749882 2.166467 1.092121 2.154554 36 H 8.146544 5.734685 5.869888 4.953908 5.683191 37 H 8.577098 6.486905 6.780409 6.303063 7.067389 38 H 10.035858 8.260773 8.509371 8.263145 8.883925 39 H 8.596746 7.241101 6.913500 7.064807 7.218426 40 H 6.848166 5.127987 4.618684 4.608906 4.791371 41 H 3.911940 3.807944 2.725395 3.871012 3.832893 42 H 5.364080 6.109135 5.433946 6.185398 6.093450 43 H 4.888822 5.066579 4.698411 5.102203 5.371384 44 H 2.734005 1.090364 2.190378 2.808249 4.227001 45 H 3.309108 1.090308 2.180496 2.761504 4.198524 46 H 6.022366 4.220346 2.781423 2.169421 1.092045 47 H 6.795296 4.715447 3.510894 2.171618 1.092337 48 H 5.800542 4.242501 2.825111 2.174114 1.092285 16 17 18 19 20 16 C 0.000000 17 C 2.431352 0.000000 18 C 2.226548 1.365983 0.000000 19 C 7.734831 6.613507 5.702115 0.000000 20 C 3.596545 2.537462 1.474661 4.227536 0.000000 21 C 4.716744 3.034808 2.503493 3.719569 1.400262 22 C 5.972747 4.411581 3.775388 2.453557 2.420849 23 C 6.316376 5.202570 4.266688 1.435435 2.792101 24 C 5.538558 4.939167 3.764766 2.453790 2.420983 25 C 4.156000 3.756483 2.486862 3.720085 1.399882 26 C 3.866766 6.243616 5.748492 10.257996 6.749192 27 C 4.882140 7.241074 6.554774 10.497600 7.363653 28 C 6.137831 8.534955 7.908839 11.833469 8.745210 29 C 6.585812 8.991811 8.551278 12.878933 9.538925 30 C 5.874390 8.214777 7.955374 12.693207 9.079606 31 C 4.528062 6.849056 6.598296 11.450479 7.747026 32 H 6.811261 8.020770 7.116468 8.887812 7.194409 33 H 5.698336 7.611002 7.193142 11.230714 8.048024 34 H 2.452852 4.195257 3.175149 7.071346 3.771764 35 H 2.120056 4.267437 4.329005 9.789696 5.698865 36 H 3.489768 1.079781 2.208756 6.611146 2.939977 37 H 4.822538 2.753736 2.729140 4.584762 2.161150 38 H 6.859299 5.077148 4.648552 2.675388 3.403663 39 H 6.180107 5.875491 4.633381 2.675757 3.403976 40 H 3.778986 4.022867 2.686588 4.593574 2.150993 41 H 4.903916 7.143418 6.283180 9.739720 6.905053 42 H 7.650984 10.059590 9.629109 13.897583 10.610824 43 H 6.518039 8.773975 8.654957 13.584918 9.854236 44 H 3.357421 5.098047 4.951871 9.786221 6.059140 45 H 2.579553 3.932227 3.508850 8.028057 4.422361 46 H 2.771797 4.805401 4.203092 8.592828 5.104276 47 H 2.697135 4.499937 4.416927 9.470363 5.612626 48 H 3.440368 5.716042 5.412930 10.251459 6.539456 21 22 23 24 25 21 C 0.000000 22 C 1.385582 0.000000 23 C 2.407627 1.399711 0.000000 24 C 2.789284 2.426764 1.399158 0.000000 25 C 2.414468 2.789206 2.407557 1.386098 0.000000 26 C 8.005337 9.041754 8.997347 7.904143 6.702142 27 C 8.678422 9.580574 9.337016 8.131244 7.056192 28 C 10.061643 10.963896 10.697561 9.471658 8.421028 29 C 10.817829 11.819734 11.680290 10.509909 9.377829 30 C 10.293259 11.395678 11.418845 10.342619 9.120956 31 C 8.936775 10.063629 10.146978 9.121388 7.867325 32 H 7.952223 8.384540 8.107708 7.358979 6.872121 33 H 9.045089 10.002536 10.063992 9.179124 8.132555 34 H 5.091164 5.977758 5.817650 4.708565 3.526185 35 H 6.792837 8.060927 8.385383 7.534628 6.162482 36 H 2.942783 4.261967 5.272168 5.281162 4.281003 37 H 1.084404 2.133416 3.385711 3.873451 3.402042 38 H 2.146841 1.083871 2.157614 3.408545 3.873051 39 H 3.873270 3.408656 2.157046 1.083994 2.147630 40 H 3.395773 3.872763 3.390739 2.142415 1.083573 41 H 8.238579 9.025835 8.650321 7.391743 6.418477 42 H 11.895831 12.886590 12.719140 11.529114 10.418960 43 H 11.020846 12.175417 12.281955 11.252104 9.997728 44 H 6.996205 8.148053 8.468081 7.716272 6.492614 45 H 5.340457 6.427572 6.722934 6.022686 4.850289 46 H 6.462921 7.450445 7.321242 6.161787 4.930040 47 H 6.817758 7.975732 8.119138 7.146933 5.830292 48 H 7.844865 8.947338 8.939654 7.826550 6.544237 26 27 28 29 30 26 C 0.000000 27 C 1.393739 0.000000 28 C 2.405795 1.385326 0.000000 29 C 2.825226 2.428919 1.384941 0.000000 30 C 2.443031 2.785977 2.380728 1.390404 0.000000 31 C 1.394906 2.378968 2.720492 2.394063 1.384295 32 H 5.561049 5.494668 6.272932 7.040477 7.093469 33 H 3.049210 3.542120 3.917176 3.899570 3.446646 34 H 3.196741 3.609155 4.993517 5.876997 5.634918 35 H 2.758647 4.040303 4.998888 5.056015 4.099801 36 H 7.297407 8.316347 9.605202 10.031755 9.210305 37 H 8.304001 9.117815 10.486647 11.128435 10.479519 38 H 10.013032 10.596700 11.980891 12.806564 12.336758 39 H 8.131198 8.173838 9.461199 10.592267 10.566618 40 H 5.897861 6.137024 7.480139 8.485903 8.320111 41 H 2.146004 1.081629 2.146029 3.402923 3.867500 42 H 3.908202 3.404888 2.147681 1.083158 2.162238 43 H 3.410130 3.868874 3.377275 2.162230 1.083390 44 H 2.752412 3.992634 4.928155 4.987384 4.058717 45 H 3.461394 4.469412 5.690342 6.121776 5.430924 46 H 3.331613 3.677367 4.769468 5.474970 5.247299 47 H 4.010111 4.742723 5.666374 5.989677 5.425368 48 H 2.668746 3.205907 3.956436 4.270465 3.875025 31 32 33 34 35 31 C 0.000000 32 H 6.401531 0.000000 33 H 2.984541 4.162653 0.000000 34 H 4.434754 5.023849 4.938302 0.000000 35 H 2.824150 7.125498 4.718842 3.490798 0.000000 36 H 7.846931 8.835183 8.540486 5.235505 5.212591 37 H 9.100874 8.410782 9.217420 5.621663 6.805471 38 H 10.990074 9.130956 10.834328 6.998499 8.927560 39 H 9.421864 7.406192 9.458689 4.995240 8.072310 40 H 7.124507 6.519621 7.560335 2.751663 5.624239 41 H 3.367013 5.156211 4.124572 3.169566 4.522711 42 H 3.386791 7.799257 4.661660 6.930412 6.063306 43 H 2.135576 7.886083 3.963121 6.556470 4.572495 44 H 2.821412 5.160897 2.696794 3.633561 2.562855 45 H 4.113734 4.605056 3.796969 2.539816 3.069455 46 H 4.258144 7.389293 6.178881 2.648411 3.061356 47 H 4.432636 8.586149 6.758341 3.889281 2.512760 48 H 3.076323 7.834168 5.640519 3.743727 2.474087 36 37 38 39 40 36 H 0.000000 37 H 2.337204 0.000000 38 H 4.727036 2.457415 0.000000 39 H 6.291458 4.957403 4.303536 0.000000 40 H 4.747131 4.298176 4.956616 2.472083 0.000000 41 H 8.219180 8.789499 10.064305 7.331828 5.454519 42 H 11.095650 12.211503 13.877924 11.570701 9.507326 43 H 9.720505 11.123393 13.084706 11.528506 9.238437 44 H 5.988611 6.999807 8.944185 8.240790 6.075262 45 H 4.838108 5.446297 7.239550 6.597209 4.560250 46 H 5.816039 6.899964 8.477305 6.383354 4.042943 47 H 5.391604 7.007630 8.909428 7.558328 5.159773 48 H 6.713649 8.126087 9.937708 8.087973 5.702135 41 42 43 44 45 41 H 0.000000 42 H 4.287915 0.000000 43 H 4.950481 2.518530 0.000000 44 H 4.475455 5.984326 4.538508 0.000000 45 H 4.538861 7.176957 6.087369 1.771922 0.000000 46 H 3.517078 6.434790 6.081776 4.762033 4.411304 47 H 4.911564 6.909086 6.005829 4.907305 4.852727 48 H 3.564174 5.171635 4.573097 4.424114 4.756200 46 47 48 46 H 0.000000 47 H 1.775972 0.000000 48 H 1.774638 1.771165 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2318650 0.0730000 0.0655513 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.5142727224 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4718173579 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-13308.chk" B after Tr= 0.000630 0.000091 -0.000148 Rot= 1.000000 -0.000003 0.000020 -0.000005 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40406700. Iteration 1 A*A^-1 deviation from unit magnitude is 8.88D-15 for 3670. Iteration 1 A*A^-1 deviation from orthogonality is 2.51D-15 for 1639 136. Iteration 1 A^-1*A deviation from unit magnitude is 8.88D-15 for 3670. Iteration 1 A^-1*A deviation from orthogonality is 2.03D-15 for 3076 1616. Error on total polarization charges = 0.01037 SCF Done: E(RwB97XD) = -1794.99735021 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 0.000002941 0.000022640 0.000007946 2 9 0.000002184 -0.000007416 -0.000000485 3 9 0.000003538 -0.000002371 -0.000002714 4 8 -0.000007533 0.000000022 -0.000002799 5 7 -0.000023738 0.000010566 -0.000025849 6 7 0.000004812 0.000030762 -0.000015049 7 7 0.000011513 0.000002349 0.000003670 8 7 -0.000011832 -0.000011586 0.000017003 9 7 0.000037389 0.000037068 0.000008310 10 6 0.000037963 -0.000022087 0.000025447 11 6 -0.000011813 -0.000007449 0.000006519 12 6 -0.000010967 -0.000023875 0.000001772 13 6 0.000012199 0.000027093 -0.000023675 14 6 -0.000036718 -0.000031678 -0.000009094 15 6 0.000023305 0.000007438 0.000004709 16 6 0.000003303 0.000009498 -0.000015383 17 6 0.000001003 -0.000004716 -0.000019040 18 6 0.000009834 0.000004716 0.000007867 19 6 -0.000061715 -0.000086164 -0.000009138 20 6 0.000007749 0.000000902 0.000002585 21 6 -0.000004872 -0.000005471 -0.000024651 22 6 0.000030359 -0.000009046 0.000007862 23 6 0.000014070 0.000040523 -0.000000675 24 6 0.000014238 -0.000006508 0.000018801 25 6 -0.000026919 0.000010051 0.000001628 26 6 -0.000023084 0.000000120 0.000008116 27 6 -0.000003201 0.000008055 -0.000007918 28 6 0.000002732 -0.000000656 0.000012398 29 6 -0.000009296 -0.000003982 0.000003893 30 6 -0.000000821 0.000004377 -0.000008481 31 6 0.000010632 0.000002825 0.000025367 32 1 0.000006461 0.000000434 -0.000002310 33 1 -0.000007360 -0.000005436 0.000004245 34 1 0.000016380 -0.000003136 0.000008785 35 1 0.000002031 0.000004204 -0.000002714 36 1 -0.000000027 0.000000105 -0.000003100 37 1 0.000001523 -0.000003158 -0.000002985 38 1 0.000005878 -0.000000999 -0.000006200 39 1 -0.000007086 0.000002033 0.000003597 40 1 -0.000007652 -0.000000725 0.000000634 41 1 0.000002410 -0.000004375 -0.000003443 42 1 -0.000000762 0.000002161 -0.000001281 43 1 0.000003379 0.000001521 0.000000016 44 1 0.000006490 0.000004894 -0.000003770 45 1 0.000003602 0.000002471 0.000003696 46 1 -0.000009975 -0.000004363 -0.000006179 47 1 -0.000008989 0.000001388 0.000002345 48 1 -0.000003553 0.000006981 0.000009721 ------------------------------------------------------------------- Cartesian Forces: Max 0.000086164 RMS 0.000015663 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000094111 RMS 0.000009980 Search for a local minimum. Step number 10 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 DE= -5.02D-07 DEPred=-7.00D-07 R= 7.17D-01 Trust test= 7.17D-01 RLast= 7.97D-03 DXMaxT set to 1.26D-01 ITU= 0 1 -1 1 1 1 0 -1 0 0 Eigenvalues --- 0.00239 0.00297 0.00388 0.00757 0.00899 Eigenvalues --- 0.01081 0.01105 0.01292 0.01584 0.01614 Eigenvalues --- 0.01774 0.01797 0.01957 0.02098 0.02100 Eigenvalues --- 0.02122 0.02159 0.02166 0.02189 0.02192 Eigenvalues --- 0.02206 0.02210 0.02217 0.02221 0.02224 Eigenvalues --- 0.02243 0.02252 0.02260 0.02272 0.02277 Eigenvalues --- 0.02316 0.02380 0.02458 0.02524 0.02562 Eigenvalues --- 0.02912 0.04208 0.04424 0.04779 0.05095 Eigenvalues --- 0.05394 0.05551 0.05618 0.05731 0.05920 Eigenvalues --- 0.06901 0.08061 0.08398 0.09484 0.12650 Eigenvalues --- 0.15545 0.15660 0.15945 0.15998 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16001 Eigenvalues --- 0.16007 0.16025 0.16098 0.16430 0.17588 Eigenvalues --- 0.18635 0.19187 0.20707 0.22017 0.22179 Eigenvalues --- 0.22434 0.22844 0.23243 0.23448 0.23668 Eigenvalues --- 0.23829 0.24494 0.24690 0.24939 0.24983 Eigenvalues --- 0.25012 0.25036 0.25196 0.25555 0.25895 Eigenvalues --- 0.26435 0.27957 0.28937 0.29538 0.30546 Eigenvalues --- 0.30903 0.32765 0.33769 0.34477 0.34505 Eigenvalues --- 0.34591 0.34642 0.34809 0.35011 0.35252 Eigenvalues --- 0.35389 0.35503 0.35521 0.35554 0.35567 Eigenvalues --- 0.35607 0.35799 0.35898 0.36045 0.36329 Eigenvalues --- 0.38365 0.40009 0.40081 0.41972 0.42596 Eigenvalues --- 0.43140 0.43505 0.44399 0.45857 0.46386 Eigenvalues --- 0.46800 0.46895 0.47008 0.47215 0.47554 Eigenvalues --- 0.47859 0.48225 0.48728 0.50359 0.52199 Eigenvalues --- 0.52798 0.53666 0.53999 0.56129 0.59856 Eigenvalues --- 0.64075 0.65247 1.27939 En-DIIS/RFO-DIIS IScMMF= 0 using points: 10 9 8 7 6 RFO step: Lambda=-8.45765068D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.79859 0.18876 -0.00095 -0.00163 0.01523 Iteration 1 RMS(Cart)= 0.00183304 RMS(Int)= 0.00000075 Iteration 2 RMS(Cart)= 0.00000133 RMS(Int)= 0.00000001 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27541 0.00000 0.00000 -0.00005 -0.00004 3.27536 R2 3.24660 0.00000 0.00001 -0.00003 -0.00003 3.24658 R3 2.55987 0.00000 0.00000 -0.00002 -0.00002 2.55985 R4 2.54145 0.00001 0.00000 0.00001 0.00002 2.54147 R5 2.65405 0.00001 -0.00001 0.00006 0.00005 2.65410 R6 1.84112 0.00001 -0.00001 0.00007 0.00005 1.84118 R7 2.55555 0.00002 0.00002 -0.00006 -0.00004 2.55552 R8 2.54015 -0.00002 -0.00001 0.00000 -0.00001 2.54014 R9 2.73563 0.00001 -0.00001 0.00008 0.00007 2.73570 R10 2.49456 0.00000 0.00000 -0.00001 0.00000 2.49455 R11 2.56892 0.00001 -0.00001 0.00006 0.00005 2.56897 R12 2.49728 0.00003 0.00000 0.00002 0.00003 2.49730 R13 2.46221 0.00002 -0.00002 0.00008 0.00007 2.46227 R14 2.60716 0.00000 0.00000 -0.00001 -0.00001 2.60715 R15 2.19180 0.00002 -0.00001 0.00005 0.00004 2.19184 R16 2.04248 0.00000 0.00000 0.00000 0.00000 2.04248 R17 2.04180 0.00000 0.00001 -0.00002 -0.00001 2.04179 R18 2.93583 0.00000 -0.00002 0.00008 0.00005 2.93588 R19 2.06049 0.00000 0.00002 -0.00007 -0.00005 2.06044 R20 2.06038 0.00000 0.00001 -0.00003 -0.00002 2.06037 R21 2.95511 0.00002 -0.00006 0.00026 0.00020 2.95531 R22 2.88423 -0.00002 -0.00003 0.00003 0.00000 2.88423 R23 2.90179 -0.00001 0.00000 -0.00002 -0.00002 2.90178 R24 2.84691 0.00000 0.00000 -0.00002 -0.00002 2.84688 R25 2.06381 0.00000 0.00002 -0.00006 -0.00004 2.06376 R26 2.06367 0.00000 0.00000 0.00000 0.00000 2.06366 R27 2.06422 0.00001 0.00001 -0.00003 -0.00002 2.06420 R28 2.06412 -0.00001 0.00000 -0.00001 -0.00001 2.06411 R29 2.58133 0.00000 0.00000 0.00001 0.00001 2.58134 R30 2.04049 0.00000 0.00000 0.00000 0.00000 2.04049 R31 2.78670 0.00001 -0.00001 0.00006 0.00005 2.78675 R32 2.71258 0.00000 0.00002 -0.00008 -0.00006 2.71252 R33 2.64611 -0.00001 -0.00002 0.00006 0.00004 2.64615 R34 2.64539 -0.00002 -0.00003 0.00007 0.00004 2.64543 R35 2.61837 0.00002 0.00001 0.00001 0.00002 2.61839 R36 2.04923 0.00000 0.00001 -0.00003 -0.00003 2.04920 R37 2.64507 -0.00002 -0.00003 0.00006 0.00003 2.64510 R38 2.04822 -0.00001 0.00000 -0.00001 -0.00001 2.04820 R39 2.64402 -0.00001 -0.00001 0.00003 0.00002 2.64404 R40 2.61935 0.00002 0.00001 0.00001 0.00002 2.61936 R41 2.04845 -0.00001 0.00000 -0.00001 -0.00001 2.04844 R42 2.04766 0.00000 0.00000 -0.00002 -0.00002 2.04764 R43 2.63379 0.00000 0.00000 0.00002 0.00001 2.63380 R44 2.63599 -0.00002 0.00000 -0.00003 -0.00003 2.63596 R45 2.61789 -0.00001 -0.00001 0.00001 0.00000 2.61788 R46 2.04398 0.00000 0.00000 0.00002 0.00002 2.04400 R47 2.61716 0.00000 -0.00001 0.00004 0.00003 2.61719 R48 2.62748 0.00000 0.00001 -0.00003 -0.00002 2.62746 R49 2.04687 0.00000 0.00000 0.00002 0.00001 2.04689 R50 2.61594 0.00001 0.00000 0.00001 0.00001 2.61595 R51 2.04731 0.00000 0.00000 -0.00002 -0.00001 2.04730 A1 1.56334 0.00000 0.00000 -0.00001 -0.00001 1.56333 A2 1.86043 0.00003 -0.00001 0.00019 0.00018 1.86061 A3 1.91283 -0.00002 -0.00002 0.00006 0.00003 1.91287 A4 2.11294 0.00001 0.00001 0.00000 0.00001 2.11295 A5 2.25553 0.00001 0.00001 -0.00003 -0.00002 2.25551 A6 1.78831 0.00003 0.00003 -0.00004 -0.00001 1.78830 A7 1.78570 0.00001 0.00002 -0.00005 -0.00004 1.78566 A8 1.95766 0.00001 0.00002 -0.00004 -0.00002 1.95764 A9 2.00900 -0.00003 -0.00003 0.00004 0.00002 2.00901 A10 2.12270 0.00002 0.00002 -0.00004 -0.00002 2.12268 A11 2.15147 0.00001 0.00000 0.00000 0.00000 2.15147 A12 1.92892 0.00000 0.00001 -0.00001 0.00000 1.92892 A13 2.14446 -0.00001 0.00002 -0.00011 -0.00009 2.14436 A14 2.20978 0.00001 -0.00002 0.00012 0.00009 2.20988 A15 1.95444 0.00001 0.00003 -0.00008 -0.00005 1.95439 A16 1.90078 -0.00001 -0.00001 -0.00008 -0.00009 1.90069 A17 1.86025 0.00000 -0.00005 0.00019 0.00014 1.86039 A18 1.93136 0.00000 0.00000 0.00002 0.00001 1.93138 A19 1.91783 0.00000 -0.00001 0.00007 0.00006 1.91789 A20 1.89705 0.00000 0.00004 -0.00011 -0.00007 1.89698 A21 1.91354 0.00000 0.00000 -0.00001 -0.00002 1.91352 A22 1.92948 0.00001 0.00000 0.00010 0.00010 1.92958 A23 1.86960 0.00000 -0.00002 0.00011 0.00009 1.86969 A24 1.91502 0.00000 -0.00001 0.00001 0.00000 1.91502 A25 1.90811 0.00000 0.00005 -0.00019 -0.00014 1.90797 A26 1.92752 -0.00001 -0.00001 -0.00002 -0.00004 1.92748 A27 1.94411 0.00000 0.00002 -0.00001 0.00001 1.94412 A28 1.92679 0.00001 0.00005 -0.00018 -0.00013 1.92666 A29 1.88494 -0.00001 -0.00006 0.00010 0.00004 1.88498 A30 1.91468 0.00000 -0.00006 0.00026 0.00020 1.91488 A31 1.90224 0.00000 0.00002 -0.00009 -0.00006 1.90217 A32 1.88990 0.00000 0.00003 -0.00009 -0.00007 1.88983 A33 1.92266 0.00002 -0.00002 0.00019 0.00017 1.92283 A34 1.92538 -0.00001 0.00002 -0.00011 -0.00009 1.92530 A35 1.92889 -0.00001 0.00001 -0.00012 -0.00011 1.92878 A36 1.89868 0.00000 0.00000 0.00001 0.00000 1.89868 A37 1.89665 0.00000 -0.00001 0.00005 0.00004 1.89669 A38 1.89084 0.00001 0.00000 -0.00002 -0.00002 1.89082 A39 1.98476 -0.00001 -0.00001 0.00003 0.00002 1.98478 A40 2.14637 -0.00002 -0.00004 0.00011 0.00007 2.14644 A41 2.15196 0.00003 0.00004 -0.00014 -0.00010 2.15186 A42 1.92591 0.00001 0.00000 0.00004 0.00004 1.92595 A43 2.10980 -0.00001 0.00001 -0.00008 -0.00007 2.10973 A44 2.24726 0.00000 -0.00001 0.00004 0.00003 2.24729 A45 1.99299 -0.00001 -0.00001 -0.00001 -0.00002 1.99297 A46 2.08175 0.00001 0.00001 0.00001 0.00002 2.08177 A47 2.20840 0.00000 0.00001 0.00000 0.00001 2.20840 A48 2.11329 0.00001 0.00001 0.00001 0.00002 2.11331 A49 2.09044 0.00000 0.00001 -0.00001 -0.00001 2.09043 A50 2.07945 -0.00001 -0.00001 0.00000 -0.00001 2.07945 A51 2.10627 0.00001 0.00001 0.00000 0.00001 2.10627 A52 2.10028 -0.00001 -0.00002 0.00005 0.00003 2.10031 A53 2.07649 0.00000 0.00001 -0.00004 -0.00003 2.07646 A54 2.08792 0.00000 0.00002 -0.00005 -0.00003 2.08789 A55 2.09922 0.00000 0.00002 -0.00004 -0.00003 2.09919 A56 2.09600 -0.00001 -0.00003 0.00009 0.00006 2.09606 A57 2.09183 0.00000 0.00001 -0.00005 -0.00003 2.09180 A58 2.09284 0.00001 0.00002 -0.00005 -0.00003 2.09281 A59 2.09851 -0.00001 -0.00004 0.00010 0.00006 2.09857 A60 2.08787 0.00000 0.00003 -0.00008 -0.00005 2.08782 A61 2.09572 0.00000 -0.00003 0.00009 0.00006 2.09579 A62 2.09959 0.00000 0.00001 -0.00002 -0.00001 2.09957 A63 2.10629 0.00001 0.00000 0.00003 0.00003 2.10632 A64 2.08532 -0.00001 -0.00001 0.00001 0.00000 2.08532 A65 2.09155 0.00000 0.00002 -0.00004 -0.00003 2.09153 A66 2.09924 0.00000 -0.00001 0.00004 0.00003 2.09927 A67 2.13978 -0.00001 0.00000 -0.00001 -0.00001 2.13976 A68 2.04376 0.00001 0.00001 -0.00004 -0.00002 2.04374 A69 2.09303 0.00000 -0.00001 0.00003 0.00002 2.09305 A70 2.08881 0.00000 0.00000 0.00002 0.00002 2.08883 A71 2.10134 0.00000 0.00001 -0.00005 -0.00004 2.10130 A72 2.06890 0.00000 0.00000 -0.00001 -0.00001 2.06889 A73 2.07603 0.00000 -0.00001 0.00006 0.00004 2.07607 A74 2.13826 0.00000 0.00001 -0.00004 -0.00003 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0.00000 -0.00010 0.00036 0.00026 1.02362 D46 -3.12813 0.00001 -0.00013 0.00057 0.00043 -3.12770 D47 -1.06494 0.00000 -0.00011 0.00041 0.00030 -1.06464 D48 -0.02860 0.00000 -0.00012 -0.00009 -0.00021 -0.02880 D49 -3.13848 0.00000 -0.00009 -0.00013 -0.00022 -3.13869 D50 2.04363 0.00000 -0.00011 -0.00014 -0.00025 2.04338 D51 -1.06625 0.00000 -0.00008 -0.00018 -0.00026 -1.06651 D52 -2.13085 -0.00001 -0.00010 -0.00026 -0.00036 -2.13121 D53 1.04246 -0.00001 -0.00007 -0.00030 -0.00037 1.04208 D54 1.00663 0.00001 -0.00005 0.00041 0.00036 1.00699 D55 3.10304 0.00001 -0.00006 0.00048 0.00042 3.10346 D56 -1.08950 0.00000 -0.00004 0.00030 0.00027 -1.08923 D57 -1.13204 0.00000 -0.00009 0.00046 0.00038 -1.13167 D58 0.96437 0.00000 -0.00009 0.00053 0.00044 0.96480 D59 3.05501 -0.00001 -0.00007 0.00035 0.00029 3.05530 D60 3.08465 0.00000 -0.00010 0.00047 0.00038 3.08503 D61 -1.10212 0.00000 -0.00011 0.00054 0.00043 -1.10169 D62 0.98852 -0.00001 -0.00008 0.00036 0.00028 0.98880 D63 2.37217 -0.00001 0.00017 -0.00156 -0.00138 2.37079 D64 -0.78535 -0.00001 0.00027 -0.00174 -0.00147 -0.78682 D65 -1.76209 0.00000 0.00019 -0.00151 -0.00132 -1.76341 D66 1.36358 0.00000 0.00029 -0.00170 -0.00141 1.36217 D67 0.31203 0.00000 0.00020 -0.00152 -0.00132 0.31071 D68 -2.84549 0.00000 0.00030 -0.00171 -0.00141 -2.84690 D69 -0.01453 -0.00001 -0.00026 0.00045 0.00018 -0.01435 D70 3.13767 0.00000 -0.00014 0.00023 0.00009 3.13776 D71 3.10451 0.00000 -0.00004 0.00000 -0.00004 3.10447 D72 -0.02647 0.00000 0.00009 -0.00022 -0.00013 -0.02660 D73 2.83060 0.00001 -0.00004 0.00057 0.00052 2.83112 D74 -0.30873 0.00000 -0.00006 0.00059 0.00053 -0.30820 D75 -0.32209 0.00000 -0.00018 0.00080 0.00062 -0.32147 D76 2.82177 0.00000 -0.00019 0.00082 0.00062 2.82239 D77 3.13255 0.00000 -0.00001 0.00009 0.00008 3.13263 D78 -0.02762 0.00000 -0.00004 0.00018 0.00014 -0.02748 D79 -0.01130 0.00000 0.00000 0.00007 0.00007 -0.01122 D80 3.11173 0.00000 -0.00002 0.00015 0.00013 3.11186 D81 -3.13622 0.00000 0.00002 -0.00009 -0.00007 -3.13629 D82 -0.00112 0.00000 0.00003 -0.00012 -0.00010 -0.00122 D83 0.00759 0.00000 0.00000 -0.00007 -0.00006 0.00753 D84 -3.14049 0.00000 0.00001 -0.00010 -0.00009 -3.14058 D85 0.00735 0.00000 -0.00001 -0.00005 -0.00006 0.00729 D86 3.13922 0.00000 -0.00001 0.00003 0.00002 3.13924 D87 -3.11592 0.00000 0.00001 -0.00013 -0.00012 -3.11604 D88 0.01595 0.00000 0.00001 -0.00005 -0.00004 0.01591 D89 3.13793 0.00000 0.00003 0.00009 0.00011 3.13804 D90 0.00038 0.00000 0.00002 0.00002 0.00004 0.00042 D91 0.00604 0.00000 0.00002 0.00001 0.00003 0.00607 D92 -3.13151 0.00000 0.00002 -0.00006 -0.00004 -3.13155 D93 -3.14157 0.00000 -0.00002 -0.00008 -0.00010 3.14151 D94 0.00318 0.00000 -0.00002 -0.00003 -0.00005 0.00313 D95 -0.00402 0.00000 -0.00001 -0.00002 -0.00003 -0.00405 D96 3.14073 0.00000 -0.00001 0.00004 0.00003 3.14075 D97 -0.00002 0.00000 0.00000 0.00004 0.00004 0.00002 D98 -3.13510 0.00000 0.00000 0.00008 0.00007 -3.13503 D99 3.13840 0.00000 0.00000 -0.00002 -0.00001 3.13839 D100 0.00332 0.00000 0.00000 0.00002 0.00002 0.00334 D101 -3.10978 0.00000 0.00002 -0.00001 0.00001 -3.10977 D102 0.02704 0.00000 -0.00002 0.00014 0.00012 0.02716 D103 0.00180 0.00000 -0.00001 0.00003 0.00002 0.00182 D104 3.13862 0.00000 -0.00005 0.00018 0.00013 3.13875 D105 -0.02197 -0.00001 -0.00003 -0.00013 -0.00015 -0.02212 D106 3.10880 0.00000 -0.00001 0.00006 0.00004 3.10884 D107 -3.13280 0.00000 0.00000 -0.00017 -0.00017 -3.13296 D108 -0.00203 0.00000 0.00001 0.00002 0.00003 -0.00200 D109 3.13917 0.00000 0.00000 0.00000 0.00000 3.13917 D110 -0.00039 0.00000 0.00000 -0.00008 -0.00008 -0.00047 D111 0.00239 0.00000 0.00004 -0.00015 -0.00012 0.00227 D112 -3.13717 0.00000 0.00004 -0.00024 -0.00019 -3.13737 D113 -3.14046 0.00000 0.00000 0.00001 0.00001 -3.14045 D114 0.00064 0.00000 0.00000 -0.00003 -0.00003 0.00061 D115 -0.00090 0.00000 -0.00001 0.00009 0.00009 -0.00082 D116 3.14020 0.00000 0.00000 0.00005 0.00005 3.14025 D117 0.00071 0.00000 0.00001 -0.00004 -0.00003 0.00068 D118 3.14120 0.00000 0.00001 -0.00003 -0.00002 3.14119 D119 -3.14038 0.00000 0.00001 0.00000 0.00000 -3.14038 D120 0.00011 0.00000 0.00001 0.00001 0.00002 0.00013 D121 3.13173 0.00000 0.00000 0.00017 0.00017 3.13190 D122 0.00078 0.00000 -0.00001 -0.00001 -0.00002 0.00075 D123 -0.00879 0.00000 0.00000 0.00015 0.00015 -0.00863 D124 -3.13974 0.00000 -0.00001 -0.00003 -0.00004 -3.13978 Item Value Threshold Converged? Maximum Force 0.000094 0.000002 NO RMS Force 0.000010 0.000001 NO Maximum Displacement 0.009129 0.000006 NO RMS Displacement 0.001833 0.000004 NO Predicted change in Energy=-2.266704D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.993440 7.926193 6.676826 2 9 0 -2.006744 10.812329 2.836083 3 9 0 2.412184 9.469565 0.000075 4 8 0 1.073045 8.392971 4.471414 5 7 0 1.117691 11.169521 5.084216 6 7 0 2.152512 10.906500 5.914117 7 7 0 2.699532 12.551079 4.461632 8 7 0 -0.511548 7.358120 6.486236 9 7 0 3.790709 4.284296 11.978911 10 6 0 3.071926 11.759464 5.502186 11 6 0 1.463910 12.145349 4.227052 12 6 0 -0.104399 10.395917 5.145701 13 6 0 -0.064292 9.168818 4.193705 14 6 0 -1.365319 8.319599 4.372254 15 6 0 -1.374371 7.104687 3.433195 16 6 0 -1.499646 7.859089 5.800346 17 6 0 -2.209673 7.234467 8.040203 18 6 0 -0.891229 7.006490 7.765150 19 6 0 2.997766 4.744802 11.268646 20 6 0 0.109481 6.428634 8.681316 21 6 0 -0.108557 6.398575 10.064192 22 6 0 0.832724 5.844039 10.916449 23 6 0 2.017412 5.316476 10.389735 24 6 0 2.251177 5.348782 9.010614 25 6 0 1.300414 5.902128 8.167316 26 6 0 0.062730 9.652445 2.751669 27 6 0 1.188185 9.325501 1.997356 28 6 0 1.313454 9.799842 0.701812 29 6 0 0.353142 10.600538 0.106169 30 6 0 -0.775350 10.932850 0.847292 31 6 0 -0.898975 10.457891 2.141674 32 1 0 4.043187 11.816849 5.972888 33 1 0 0.794011 12.524723 3.468950 34 1 0 0.904567 7.945900 5.320543 35 1 0 -2.219764 8.957481 4.136232 36 1 0 -2.758263 7.020373 8.945264 37 1 0 -1.011726 6.825788 10.485709 38 1 0 0.658165 5.826209 11.986015 39 1 0 3.169880 4.940182 8.605569 40 1 0 1.475192 5.923425 7.098151 41 1 0 1.961430 8.705307 2.430247 42 1 0 0.485609 10.954149 -0.909045 43 1 0 -1.558665 11.556181 0.433052 44 1 0 -0.945883 11.044864 4.901562 45 1 0 -0.209375 10.061165 6.178016 46 1 0 -0.495350 6.482447 3.614023 47 1 0 -2.271129 6.503571 3.599514 48 1 0 -1.365693 7.427438 2.389725 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.904555 0.000000 3 F 8.728217 5.419675 0.000000 4 O 4.649519 4.244137 4.790117 0.000000 5 N 5.473297 3.865719 5.514893 2.843721 0.000000 6 N 5.995396 5.175188 6.091643 3.092648 1.352320 7 N 7.662022 5.273964 5.429898 4.464910 2.190556 8 N 2.553198 5.243166 7.421367 2.764301 4.375713 9 N 9.348807 12.641874 13.125542 8.979389 10.103869 10 C 7.270654 5.813610 5.996009 4.048616 2.083690 11 C 6.608376 3.969531 5.091796 3.780586 1.344186 12 C 4.097614 3.021035 5.802481 2.419262 1.447670 13 C 4.036077 2.883988 4.879540 1.404491 2.488555 14 C 2.848964 2.997491 5.891341 2.441482 3.846334 15 C 3.717177 3.808287 5.631781 2.954221 5.045703 16 C 1.733246 4.214930 7.179080 2.944457 4.280450 17 C 1.718014 6.318635 9.539438 4.985441 5.940864 18 C 2.539605 6.326491 8.790658 4.077916 5.343594 19 C 8.191496 11.531180 12.233028 7.950852 9.113664 20 C 3.986073 7.606704 9.482281 4.744508 6.035862 21 C 4.704298 8.679280 10.819962 6.054170 7.004697 22 C 6.078594 9.901455 11.610614 6.934933 7.902969 23 C 6.760544 10.171327 11.195938 6.736704 7.950860 24 C 6.292505 9.279282 9.909419 5.591013 7.112131 25 C 4.975499 7.966769 8.981451 4.462700 6.106089 26 C 5.265642 2.373853 3.622796 2.358926 2.975775 27 C 6.429735 3.622387 2.346925 2.646475 3.596398 28 C 7.600045 4.074795 1.344889 4.030754 4.595629 29 C 7.843805 3.614740 2.351597 4.944388 5.068454 30 C 6.924116 2.342252 3.608234 4.796020 4.646627 31 C 5.600347 1.354615 4.065342 3.685166 3.637570 32 H 8.071360 6.888416 6.621511 4.774841 3.125268 33 H 6.766220 3.343208 4.897506 4.260771 2.133173 34 H 4.127269 4.781704 5.736012 0.974309 3.239291 35 H 2.848991 2.275132 6.230968 3.357620 4.114657 36 H 2.453901 7.229509 10.618308 6.047998 6.866305 37 H 4.432344 8.683280 11.342894 6.555462 7.251108 38 H 6.777288 10.755668 12.649639 7.951705 8.740536 39 H 7.114972 9.724532 9.754176 5.780113 7.444197 40 H 4.915004 7.361419 7.989727 3.627689 5.630743 41 H 6.572000 4.511169 2.587084 2.247920 3.718574 42 H 8.877936 4.500880 2.596570 5.987825 6.030347 43 H 7.363430 2.555122 4.506559 5.765428 5.380121 44 H 4.131605 2.333603 6.146768 3.360600 2.075389 45 H 3.543718 3.868242 6.737174 2.709236 2.045961 46 H 4.207805 4.651600 5.516996 2.616312 5.170303 47 H 3.466329 4.383848 6.609576 3.938724 5.954790 48 H 4.612760 3.473855 4.914576 3.348601 5.237429 6 7 8 9 10 6 N 0.000000 7 N 2.261324 0.000000 8 N 4.473873 6.432487 0.000000 9 N 9.127924 11.226747 7.624125 0.000000 10 C 1.320060 1.359442 5.760336 9.916792 0.000000 11 C 2.203431 1.321517 5.650125 11.282795 2.088202 12 C 2.438197 3.602042 3.345297 9.960750 3.474965 13 C 3.300542 4.376094 2.955396 9.966394 4.273106 14 C 4.630824 5.868256 2.474325 10.036410 5.727003 15 C 5.748710 6.878776 3.182727 10.376026 6.761452 16 C 4.757931 6.437392 1.302978 8.884912 6.016734 17 C 6.085452 8.072969 2.305153 7.760252 7.403541 18 C 5.282116 7.385747 1.379646 6.861972 6.589261 19 C 8.206823 10.361580 6.481987 1.159871 9.080916 20 C 5.646472 7.873909 2.463330 5.387370 6.877551 21 C 6.531228 8.782218 3.726245 4.831211 7.724410 22 C 7.238348 9.493894 4.870965 3.508745 8.325895 23 C 7.162247 9.378016 5.079494 2.595275 8.155504 24 C 6.362881 8.530378 4.247655 3.509141 7.353880 25 C 5.553982 7.739391 2.868649 4.831895 6.674546 26 C 3.992608 4.275369 4.420488 11.307380 4.589132 27 C 4.332494 4.331418 5.187458 11.481216 4.664385 28 C 5.394148 4.860737 6.538517 12.795741 5.475027 29 C 6.087989 5.317914 7.208760 13.880698 6.152389 30 C 5.851990 5.268484 6.681764 13.746458 6.095314 31 C 4.872797 4.765805 5.351066 12.525081 5.362386 32 H 2.099248 2.151371 6.394482 9.637189 1.080834 33 H 3.231566 2.148749 6.123911 12.219013 3.147788 34 H 3.267239 5.016703 1.926060 8.128408 4.390184 35 H 5.106501 6.100763 3.316395 10.930327 6.141574 36 H 6.957409 8.971019 3.347927 7.718689 8.264676 37 H 6.896671 9.101753 4.065629 5.634911 8.114979 38 H 8.056697 10.295989 5.827739 3.491472 9.114263 39 H 6.623888 8.678663 4.887832 3.492141 7.492876 40 H 5.166404 7.237129 2.525851 5.645368 6.257477 41 H 4.125423 4.411495 4.937771 10.680289 4.471899 42 H 7.023986 6.024601 8.283473 14.883213 6.959989 43 H 6.651089 5.945714 7.440511 14.656158 6.868756 44 H 3.262586 3.968787 4.036326 10.873337 4.124827 45 H 2.522448 4.196115 2.737291 9.111711 3.756049 46 H 5.645694 6.910428 3.002778 9.652643 6.643608 47 H 6.656709 7.875473 3.487054 10.577587 7.732581 48 H 6.074783 6.860799 4.185185 11.332269 6.938755 11 12 13 14 15 11 C 0.000000 12 C 2.522701 0.000000 13 C 3.346080 1.553601 0.000000 14 C 4.760461 2.549360 1.563881 0.000000 15 C 5.839035 3.921441 2.560336 1.535554 0.000000 16 C 5.443339 2.968294 2.521294 1.506506 2.487614 17 C 7.221641 4.775467 4.810397 3.917179 4.683919 18 C 6.668784 4.355322 4.256137 3.668891 4.359921 19 C 10.329804 8.890949 8.888357 8.909315 9.277873 20 C 7.372637 5.318426 5.260937 4.931409 5.495602 21 C 8.340879 6.338006 6.491442 6.137422 6.787563 22 C 9.211565 7.409408 7.553415 7.333913 7.903139 23 C 9.215126 7.602809 7.587149 7.528061 7.943258 24 C 8.348388 6.779370 6.569375 6.589323 6.880073 25 C 7.384458 5.594443 5.321961 5.229990 5.568889 26 C 3.217861 2.512384 1.526269 2.538129 3.003466 27 C 3.605428 3.567722 2.533219 3.629375 3.682437 28 C 4.236904 4.702527 3.806533 4.779026 4.684946 29 C 4.538934 5.064395 4.351095 5.133739 5.125854 30 C 4.231692 4.383468 3.849142 4.427471 4.658385 31 C 3.574849 3.107953 2.563052 3.124941 3.624639 32 H 3.131856 4.461587 5.200860 6.636620 7.616065 33 H 1.080467 2.854900 3.538934 4.812664 5.837804 34 H 4.375381 2.655403 1.924573 2.488229 3.076245 35 H 4.872392 2.750072 2.166570 1.092097 2.154483 36 H 8.145774 5.733582 5.869464 4.953857 5.683764 37 H 8.578886 6.487276 6.780615 6.303240 7.067337 38 H 10.039036 8.261575 8.509704 8.263221 8.883492 39 H 8.602103 7.242695 6.914172 7.064661 7.217254 40 H 6.852421 5.129362 4.619350 4.608760 4.790333 41 H 3.912790 3.807821 2.725468 3.871359 3.833465 42 H 5.362418 6.108984 5.433954 6.185379 6.093679 43 H 4.886462 5.066573 4.698421 5.101976 5.371278 44 H 2.733703 1.090336 2.190391 2.807697 4.226666 45 H 3.309073 1.090299 2.180555 2.762252 4.199050 46 H 6.023535 4.220679 2.781804 2.169536 1.092043 47 H 6.795144 4.715482 3.510945 2.171538 1.092326 48 H 5.800096 4.242421 2.824959 2.174023 1.092279 16 17 18 19 20 16 C 0.000000 17 C 2.431306 0.000000 18 C 2.226556 1.365987 0.000000 19 C 7.734843 6.613523 5.702104 0.000000 20 C 3.596592 2.537492 1.474686 4.227500 0.000000 21 C 4.716843 3.034787 2.503544 3.719531 1.400282 22 C 5.972846 4.411606 3.775446 2.453521 2.420879 23 C 6.316413 5.202618 4.266707 1.435405 2.792095 24 C 5.538604 4.939300 3.764823 2.453751 2.421029 25 C 4.156029 3.756594 2.486896 3.720034 1.399903 26 C 3.866727 6.243319 5.748575 10.258571 6.749508 27 C 4.882370 7.241123 6.555091 10.498295 7.364154 28 C 6.138005 8.534961 7.909120 11.834201 8.745689 29 C 6.585744 8.991516 8.551353 12.879618 9.539251 30 C 5.874126 8.214212 7.955280 12.693815 9.079803 31 C 4.527744 6.848433 6.598160 11.451008 7.747181 32 H 6.812975 8.023108 7.120408 8.896730 7.200173 33 H 5.697755 7.609552 7.193627 11.234721 8.049823 34 H 2.453158 4.195376 3.175449 7.071664 3.772142 35 H 2.119979 4.267303 4.329021 9.789822 5.698968 36 H 3.489709 1.079779 2.208773 6.611217 2.940030 37 H 4.822697 2.753651 2.729215 4.584705 2.161174 38 H 6.859391 5.077116 4.648589 2.675405 3.403675 39 H 6.180110 5.875625 4.633415 2.675775 3.404008 40 H 3.778988 4.022999 2.686609 4.593518 2.151003 41 H 4.904355 7.143744 6.283696 9.740476 6.905709 42 H 7.650919 10.059305 9.629193 13.898311 10.611163 43 H 6.517654 8.773242 8.654757 13.585508 9.854355 44 H 3.356133 5.095818 4.950918 9.786874 6.058871 45 H 2.580033 3.931813 3.509268 8.028947 4.423061 46 H 2.771960 4.805779 4.202761 8.591538 5.103546 47 H 2.697458 4.500856 4.416965 9.469430 5.612275 48 H 3.440437 5.716419 5.412718 10.250441 6.538950 21 22 23 24 25 21 C 0.000000 22 C 1.385591 0.000000 23 C 2.407626 1.399727 0.000000 24 C 2.789343 2.426828 1.399166 0.000000 25 C 2.414498 2.789237 2.407535 1.386107 0.000000 26 C 8.005624 9.042151 8.997859 7.904759 6.702684 27 C 8.678841 9.581083 9.337662 8.132038 7.056946 28 C 10.062052 10.964410 10.698224 9.472458 8.421763 29 C 10.818128 11.820171 11.680875 10.510596 9.378404 30 C 10.293469 11.396044 11.419343 10.343186 9.121387 31 C 8.936952 10.063951 10.147413 9.121886 7.867697 32 H 7.958231 8.391682 8.115858 7.367155 6.879116 33 H 9.046632 10.004913 10.067414 9.183001 8.135715 34 H 5.091448 5.978056 5.817990 4.709035 3.526729 35 H 6.793078 8.061176 8.385517 7.534695 6.162506 36 H 2.942715 4.261986 5.272270 5.281380 4.281184 37 H 1.084391 2.133393 3.385693 3.873499 3.402072 38 H 2.146827 1.083863 2.157658 3.408611 3.873075 39 H 3.873324 3.408727 2.157088 1.083988 2.147628 40 H 3.395796 3.872786 3.390710 2.142401 1.083565 41 H 8.239113 9.026431 8.651056 7.392662 6.419401 42 H 11.896143 12.887049 12.719757 11.529831 10.419556 43 H 11.021006 12.175752 12.282418 11.252612 9.998074 44 H 6.995847 8.148061 8.468507 7.716920 6.492976 45 H 5.341077 6.428288 6.723782 6.023661 4.851224 46 H 6.462301 7.449616 7.320092 6.160504 4.928896 47 H 6.817610 7.975364 8.118368 7.145964 5.829449 48 H 7.844514 8.946800 8.938777 7.825518 6.543337 26 27 28 29 30 26 C 0.000000 27 C 1.393747 0.000000 28 C 2.405816 1.385325 0.000000 29 C 2.825224 2.428910 1.384956 0.000000 30 C 2.443044 2.785980 2.380750 1.390392 0.000000 31 C 1.394888 2.378943 2.720491 2.394040 1.384302 32 H 5.559220 5.492058 6.269290 7.036635 7.090239 33 H 3.049466 3.543442 3.918143 3.899377 3.445293 34 H 3.196889 3.609336 4.993692 5.877148 5.635065 35 H 2.758581 4.040340 4.998844 5.055778 4.099456 36 H 7.297015 8.316339 9.605145 10.031352 9.209591 37 H 8.304205 9.118131 10.486949 11.128632 10.479643 38 H 10.013379 10.597135 11.981335 12.806951 12.337094 39 H 8.131909 8.174755 9.462134 10.593085 10.567297 40 H 5.898521 6.137964 7.481037 8.486589 8.320608 41 H 2.146030 1.081639 2.146012 3.402914 3.867513 42 H 3.908207 3.404889 2.147699 1.083165 2.162219 43 H 3.410149 3.868871 3.377280 2.162201 1.083383 44 H 2.752848 3.993103 4.928750 4.988054 4.059401 45 H 3.461350 4.469037 5.690000 6.121656 5.431093 46 H 3.332266 3.678432 4.770519 5.475733 5.247788 47 H 4.010130 4.743106 5.666684 5.989607 5.424996 48 H 2.668718 3.206071 3.956663 4.270549 3.874986 31 32 33 34 35 31 C 0.000000 32 H 6.399213 0.000000 33 H 2.983229 4.162684 0.000000 34 H 4.434870 5.026006 4.940267 0.000000 35 H 2.823823 7.125577 4.717343 3.491036 0.000000 36 H 7.846166 8.837472 8.538532 5.235602 5.212404 37 H 9.100979 8.415961 9.218105 5.621902 6.805831 38 H 10.990369 9.138043 10.836463 6.998737 8.927846 39 H 9.422454 7.414999 9.463344 4.995736 8.072294 40 H 7.124936 6.526351 7.563878 2.752437 5.624159 41 H 3.367007 5.154193 4.126706 3.169774 4.522870 42 H 3.386773 7.794973 4.661400 6.930573 6.063047 43 H 2.135607 7.882795 3.961039 6.556615 4.572071 44 H 2.822007 5.160864 2.696218 3.633634 2.562357 45 H 4.114000 4.605300 3.796701 2.539779 3.070613 46 H 4.258507 7.390427 6.180016 2.648334 3.061388 47 H 4.432240 8.586874 6.757692 3.889383 2.512444 48 H 3.076199 7.833388 5.640156 3.743338 2.474016 36 37 38 39 40 36 H 0.000000 37 H 2.336926 0.000000 38 H 4.726962 2.457359 0.000000 39 H 6.291698 4.957445 4.303622 0.000000 40 H 4.747342 4.298206 4.956631 2.472052 0.000000 41 H 8.219486 8.789922 10.064810 7.332879 5.455696 42 H 11.095256 12.211707 13.878332 11.571559 9.508030 43 H 9.719585 11.123474 13.085024 11.529120 9.238819 44 H 5.986048 6.999117 8.944093 8.241742 6.075833 45 H 4.837449 5.446803 7.240189 6.598246 4.561284 46 H 5.816552 6.899609 8.476526 6.381852 4.041620 47 H 5.392720 7.007825 8.909152 7.557073 5.158678 48 H 6.714168 8.126022 9.937239 8.086692 5.701049 41 42 43 44 45 41 H 0.000000 42 H 4.287914 0.000000 43 H 4.950488 2.518477 0.000000 44 H 4.475868 5.985027 4.539221 0.000000 45 H 4.538338 7.176827 6.087714 1.771847 0.000000 46 H 3.518267 6.435568 6.082104 4.761973 4.411697 47 H 4.912167 6.909005 6.005244 4.906623 4.853450 48 H 3.564315 5.171740 4.573000 4.423951 4.756547 46 47 48 46 H 0.000000 47 H 1.775964 0.000000 48 H 1.774658 1.771139 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2318901 0.0729791 0.0655452 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.4646393602 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4221823282 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-13308.chk" B after Tr= -0.000912 0.000417 -0.000205 Rot= 1.000000 -0.000006 -0.000005 0.000027 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40450752. Iteration 1 A*A^-1 deviation from unit magnitude is 1.02D-14 for 3666. Iteration 1 A*A^-1 deviation from orthogonality is 2.97D-15 for 2267 859. Iteration 1 A^-1*A deviation from unit magnitude is 1.02D-14 for 3666. Iteration 1 A^-1*A deviation from orthogonality is 1.81D-15 for 2211 1158. Error on total polarization charges = 0.01037 SCF Done: E(RwB97XD) = -1794.99735014 A.U. after 8 cycles NFock= 8 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 0.000008591 0.000037093 0.000012087 2 9 -0.000002275 0.000016899 0.000000448 3 9 -0.000008348 0.000003029 -0.000000465 4 8 -0.000032790 -0.000009669 0.000004304 5 7 -0.000064640 0.000010468 0.000012916 6 7 0.000029543 0.000014292 -0.000028589 7 7 -0.000005770 -0.000020633 0.000012928 8 7 -0.000023806 0.000014817 0.000003068 9 7 -0.000057083 -0.000058301 -0.000020982 10 6 0.000038953 0.000003240 0.000024258 11 6 0.000005783 -0.000013998 0.000009876 12 6 0.000014632 -0.000032850 -0.000021660 13 6 -0.000020428 0.000031637 -0.000005267 14 6 0.000014475 -0.000014575 0.000009925 15 6 0.000017455 0.000015109 0.000016652 16 6 0.000037632 -0.000043881 -0.000023431 17 6 -0.000011096 -0.000025971 -0.000011962 18 6 0.000015083 0.000012505 0.000013676 19 6 0.000110183 0.000105110 0.000034236 20 6 0.000011787 -0.000002299 0.000005165 21 6 0.000014814 -0.000002697 -0.000036192 22 6 0.000022638 -0.000017921 -0.000028854 23 6 -0.000048894 -0.000051264 0.000000559 24 6 -0.000020244 -0.000005353 0.000023866 25 6 -0.000031783 0.000021220 0.000012119 26 6 -0.000004460 -0.000025592 -0.000001176 27 6 0.000002984 -0.000000727 -0.000001858 28 6 -0.000006813 -0.000002372 0.000012498 29 6 0.000013597 -0.000000251 -0.000007148 30 6 0.000004602 -0.000002290 0.000001897 31 6 -0.000005688 -0.000008321 0.000018757 32 1 0.000007147 0.000003700 -0.000002622 33 1 -0.000000468 0.000001689 -0.000005765 34 1 -0.000000362 0.000019786 -0.000025469 35 1 0.000003784 0.000013615 -0.000008472 36 1 0.000001375 -0.000000791 0.000000699 37 1 -0.000003961 0.000005466 -0.000002015 38 1 0.000008817 -0.000006483 -0.000001298 39 1 -0.000004827 -0.000003171 0.000007082 40 1 -0.000007406 0.000005199 -0.000005457 41 1 -0.000000161 0.000002823 0.000000385 42 1 -0.000000253 0.000000017 0.000002803 43 1 -0.000002207 0.000002173 0.000001698 44 1 -0.000011776 0.000017694 -0.000017901 45 1 0.000011798 -0.000005658 0.000010293 46 1 -0.000007102 0.000003072 -0.000002439 47 1 -0.000012897 -0.000008010 0.000003342 48 1 -0.000000141 0.000002426 0.000003483 ------------------------------------------------------------------- Cartesian Forces: Max 0.000110183 RMS 0.000022140 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000134183 RMS 0.000013893 Search for a local minimum. Step number 11 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 DE= 6.72D-08 DEPred=-2.27D-07 R=-2.97D-01 Trust test=-2.97D-01 RLast= 6.91D-03 DXMaxT set to 6.31D-02 ITU= -1 0 1 -1 1 1 1 0 -1 0 0 Eigenvalues --- 0.00191 0.00296 0.00339 0.00733 0.00901 Eigenvalues --- 0.01078 0.01103 0.01298 0.01615 0.01638 Eigenvalues --- 0.01797 0.01856 0.01987 0.02093 0.02104 Eigenvalues --- 0.02155 0.02163 0.02183 0.02192 0.02196 Eigenvalues --- 0.02209 0.02214 0.02219 0.02221 0.02242 Eigenvalues --- 0.02249 0.02252 0.02261 0.02273 0.02278 Eigenvalues --- 0.02380 0.02456 0.02504 0.02540 0.02901 Eigenvalues --- 0.03481 0.04416 0.04665 0.05079 0.05343 Eigenvalues --- 0.05533 0.05613 0.05721 0.05902 0.06307 Eigenvalues --- 0.06911 0.08203 0.08423 0.09487 0.12635 Eigenvalues --- 0.15120 0.15658 0.15948 0.15998 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16002 Eigenvalues --- 0.16007 0.16024 0.16137 0.16469 0.17497 Eigenvalues --- 0.18657 0.19137 0.20544 0.22014 0.22350 Eigenvalues --- 0.22497 0.22834 0.23230 0.23467 0.23683 Eigenvalues --- 0.23945 0.24489 0.24748 0.24942 0.24977 Eigenvalues --- 0.25016 0.25036 0.25221 0.25734 0.25892 Eigenvalues --- 0.26451 0.28095 0.28929 0.29636 0.30594 Eigenvalues --- 0.31068 0.32747 0.33795 0.34503 0.34581 Eigenvalues --- 0.34603 0.34677 0.34868 0.35021 0.35262 Eigenvalues --- 0.35382 0.35502 0.35540 0.35562 0.35566 Eigenvalues --- 0.35607 0.35794 0.35901 0.36047 0.36409 Eigenvalues --- 0.38006 0.40084 0.40153 0.41989 0.42596 Eigenvalues --- 0.43174 0.43510 0.44593 0.45856 0.46470 Eigenvalues --- 0.46802 0.46958 0.47044 0.47331 0.47564 Eigenvalues --- 0.47838 0.48221 0.49364 0.50413 0.52352 Eigenvalues --- 0.52788 0.53708 0.54000 0.56200 0.60038 Eigenvalues --- 0.64003 0.65986 1.27881 En-DIIS/RFO-DIIS IScMMF= 0 using points: 11 10 9 8 7 RFO step: Lambda=-1.26341898D-07. DidBck=T Rises=F RFO-DIIS coefs: 0.41206 0.52515 0.08053 -0.00031 -0.01743 Iteration 1 RMS(Cart)= 0.00042139 RMS(Int)= 0.00000023 Iteration 2 RMS(Cart)= 0.00000027 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27536 0.00000 0.00003 -0.00002 0.00000 3.27536 R2 3.24658 0.00000 0.00002 -0.00002 0.00000 3.24658 R3 2.55985 0.00001 0.00002 0.00000 0.00001 2.55986 R4 2.54147 -0.00001 -0.00002 0.00000 -0.00002 2.54145 R5 2.65410 -0.00004 -0.00005 0.00000 -0.00005 2.65406 R6 1.84118 -0.00003 -0.00004 0.00001 -0.00003 1.84114 R7 2.55552 0.00004 0.00003 0.00000 0.00003 2.55555 R8 2.54014 -0.00001 0.00001 -0.00001 -0.00001 2.54014 R9 2.73570 0.00000 -0.00005 0.00003 -0.00002 2.73568 R10 2.49455 0.00000 0.00000 0.00000 0.00000 2.49455 R11 2.56897 -0.00001 -0.00004 0.00003 -0.00001 2.56897 R12 2.49730 0.00001 -0.00002 0.00002 0.00001 2.49731 R13 2.46227 -0.00002 -0.00004 0.00003 -0.00001 2.46226 R14 2.60715 0.00000 0.00000 -0.00001 0.00000 2.60715 R15 2.19184 -0.00003 -0.00002 0.00001 -0.00001 2.19183 R16 2.04248 0.00000 0.00000 0.00000 0.00001 2.04249 R17 2.04179 0.00001 0.00001 0.00000 0.00001 2.04180 R18 2.93588 -0.00002 -0.00003 0.00000 -0.00003 2.93585 R19 2.06044 0.00002 0.00004 -0.00001 0.00003 2.06047 R20 2.06037 0.00001 0.00001 0.00000 0.00002 2.06038 R21 2.95531 -0.00004 -0.00013 0.00008 -0.00005 2.95525 R22 2.88423 -0.00003 0.00000 -0.00005 -0.00005 2.88418 R23 2.90178 -0.00002 0.00001 -0.00004 -0.00003 2.90175 R24 2.84688 -0.00001 0.00002 -0.00004 -0.00002 2.84686 R25 2.06376 0.00001 0.00003 -0.00002 0.00001 2.06378 R26 2.06366 -0.00001 0.00000 -0.00001 -0.00001 2.06365 R27 2.06420 0.00001 0.00001 0.00001 0.00002 2.06422 R28 2.06411 0.00000 0.00001 -0.00001 -0.00001 2.06410 R29 2.58134 0.00000 -0.00001 0.00001 0.00000 2.58134 R30 2.04049 0.00000 0.00000 0.00000 0.00000 2.04048 R31 2.78675 -0.00001 -0.00003 0.00003 0.00000 2.78675 R32 2.71252 0.00003 0.00004 -0.00001 0.00003 2.71255 R33 2.64615 -0.00003 -0.00003 -0.00001 -0.00004 2.64611 R34 2.64543 -0.00004 -0.00003 -0.00002 -0.00005 2.64538 R35 2.61839 0.00001 -0.00001 0.00003 0.00002 2.61841 R36 2.04920 0.00001 0.00002 -0.00001 0.00001 2.04921 R37 2.64510 -0.00004 -0.00002 -0.00002 -0.00004 2.64506 R38 2.04820 0.00000 0.00001 -0.00001 0.00000 2.04820 R39 2.64404 -0.00002 -0.00001 -0.00002 -0.00003 2.64401 R40 2.61936 0.00002 -0.00001 0.00003 0.00002 2.61938 R41 2.04844 -0.00001 0.00001 -0.00002 -0.00001 2.04843 R42 2.04764 0.00000 0.00001 -0.00001 0.00000 2.04764 R43 2.63380 0.00000 -0.00001 0.00001 0.00000 2.63379 R44 2.63596 0.00000 0.00002 -0.00003 -0.00001 2.63595 R45 2.61788 -0.00001 0.00000 -0.00002 -0.00001 2.61787 R46 2.04400 0.00000 -0.00001 0.00001 0.00000 2.04400 R47 2.61719 -0.00001 -0.00002 0.00001 -0.00001 2.61718 R48 2.62746 0.00001 0.00002 -0.00001 0.00001 2.62747 R49 2.04689 0.00000 -0.00001 0.00001 0.00000 2.04688 R50 2.61595 0.00000 -0.00001 0.00001 0.00000 2.61596 R51 2.04730 0.00000 0.00001 -0.00001 0.00000 2.04730 A1 1.56333 0.00000 0.00001 -0.00002 0.00000 1.56333 A2 1.86061 -0.00001 -0.00013 0.00014 0.00001 1.86062 A3 1.91287 -0.00003 -0.00004 -0.00003 -0.00007 1.91280 A4 2.11295 0.00002 0.00001 0.00003 0.00004 2.11298 A5 2.25551 0.00001 0.00002 0.00001 0.00003 2.25554 A6 1.78830 0.00003 0.00003 0.00006 0.00009 1.78839 A7 1.78566 0.00003 0.00004 0.00002 0.00006 1.78572 A8 1.95764 0.00001 0.00002 0.00000 0.00002 1.95766 A9 2.00901 -0.00003 -0.00004 -0.00006 -0.00009 2.00892 A10 2.12268 0.00002 0.00003 0.00004 0.00007 2.12275 A11 2.15147 0.00001 0.00001 0.00001 0.00002 2.15149 A12 1.92892 0.00000 0.00000 0.00001 0.00001 1.92893 A13 2.14436 0.00000 0.00006 -0.00007 -0.00001 2.14435 A14 2.20988 0.00000 -0.00006 0.00006 0.00001 2.20988 A15 1.95439 0.00004 0.00004 0.00003 0.00006 1.95445 A16 1.90069 -0.00001 0.00006 -0.00008 -0.00002 1.90068 A17 1.86039 -0.00002 -0.00009 0.00004 -0.00006 1.86033 A18 1.93138 -0.00001 -0.00002 -0.00002 -0.00004 1.93134 A19 1.91789 -0.00001 -0.00004 0.00003 -0.00001 1.91788 A20 1.89698 0.00001 0.00005 0.00001 0.00005 1.89704 A21 1.91352 0.00001 0.00002 0.00000 0.00002 1.91354 A22 1.92958 -0.00001 -0.00007 0.00001 -0.00006 1.92952 A23 1.86969 -0.00001 -0.00006 0.00003 -0.00003 1.86966 A24 1.91502 -0.00001 0.00000 -0.00001 -0.00001 1.91501 A25 1.90797 0.00001 0.00009 -0.00004 0.00005 1.90802 A26 1.92748 0.00001 0.00001 0.00001 0.00002 1.92750 A27 1.94412 0.00001 -0.00001 0.00002 0.00000 1.94413 A28 1.92666 0.00000 0.00009 -0.00010 -0.00001 1.92664 A29 1.88498 -0.00001 -0.00003 -0.00003 -0.00007 1.88491 A30 1.91488 -0.00001 -0.00013 0.00011 -0.00002 1.91486 A31 1.90217 0.00000 0.00004 0.00000 0.00004 1.90221 A32 1.88983 0.00001 0.00005 0.00001 0.00006 1.88989 A33 1.92283 0.00000 -0.00012 0.00013 0.00001 1.92284 A34 1.92530 0.00000 0.00006 -0.00005 0.00001 1.92531 A35 1.92878 0.00000 0.00007 -0.00009 -0.00002 1.92876 A36 1.89868 0.00000 0.00000 0.00000 0.00000 1.89868 A37 1.89669 0.00000 -0.00003 0.00002 -0.00001 1.89668 A38 1.89082 0.00000 0.00002 -0.00001 0.00001 1.89083 A39 1.98478 0.00000 -0.00002 0.00001 -0.00001 1.98477 A40 2.14644 -0.00001 -0.00004 0.00001 -0.00003 2.14641 A41 2.15186 0.00002 0.00006 -0.00001 0.00005 2.15191 A42 1.92595 0.00000 -0.00003 0.00003 0.00000 1.92595 A43 2.10973 0.00000 0.00005 -0.00004 0.00001 2.10974 A44 2.24729 0.00000 -0.00001 0.00001 -0.00001 2.24728 A45 1.99297 0.00000 0.00001 -0.00003 -0.00002 1.99295 A46 2.08177 0.00000 -0.00001 0.00002 0.00000 2.08177 A47 2.20840 0.00001 0.00000 0.00001 0.00001 2.20842 A48 2.11331 0.00001 -0.00001 0.00004 0.00003 2.11334 A49 2.09043 0.00000 0.00000 0.00000 0.00000 2.09043 A50 2.07945 -0.00001 0.00000 -0.00004 -0.00003 2.07941 A51 2.10627 0.00001 0.00000 0.00002 0.00002 2.10629 A52 2.10031 -0.00001 -0.00002 -0.00001 -0.00003 2.10028 A53 2.07646 0.00000 0.00002 -0.00001 0.00001 2.07647 A54 2.08789 0.00001 0.00002 0.00000 0.00003 2.08792 A55 2.09919 0.00000 0.00002 0.00000 0.00002 2.09921 A56 2.09606 -0.00002 -0.00004 -0.00001 -0.00005 2.09601 A57 2.09180 0.00001 0.00002 0.00000 0.00003 2.09183 A58 2.09281 0.00001 0.00002 0.00001 0.00003 2.09284 A59 2.09857 -0.00002 -0.00005 -0.00001 -0.00006 2.09851 A60 2.08782 0.00001 0.00004 0.00000 0.00004 2.08786 A61 2.09579 -0.00001 -0.00005 0.00000 -0.00005 2.09574 A62 2.09957 0.00000 0.00001 0.00000 0.00001 2.09958 A63 2.10632 0.00000 -0.00002 0.00002 0.00000 2.10633 A64 2.08532 -0.00001 0.00000 -0.00004 -0.00004 2.08528 A65 2.09153 0.00001 0.00002 0.00002 0.00003 2.09156 A66 2.09927 -0.00002 -0.00002 -0.00001 -0.00003 2.09924 A67 2.13976 0.00001 0.00000 0.00000 0.00001 2.13977 A68 2.04374 0.00001 0.00002 0.00000 0.00002 2.04376 A69 2.09305 0.00000 -0.00001 0.00001 0.00000 2.09305 A70 2.08883 0.00000 -0.00002 0.00001 0.00000 2.08883 A71 2.10130 0.00000 0.00003 -0.00003 0.00000 2.10130 A72 2.06889 0.00000 0.00001 0.00000 0.00001 2.06890 A73 2.07607 -0.00001 -0.00003 0.00002 -0.00001 2.07606 A74 2.13822 0.00000 0.00002 -0.00002 0.00000 2.13822 A75 2.06203 0.00000 -0.00002 0.00002 0.00000 2.06203 A76 2.10254 0.00000 0.00000 -0.00001 -0.00001 2.10253 A77 2.11862 0.00000 0.00002 -0.00001 0.00001 2.11862 A78 2.08161 0.00000 0.00002 -0.00001 0.00001 2.08162 A79 2.11828 0.00000 0.00002 -0.00001 0.00000 2.11828 A80 2.08330 0.00000 -0.00003 0.00002 -0.00001 2.08329 A81 2.08372 0.00002 0.00003 0.00000 0.00003 2.08375 A82 2.05170 0.00000 -0.00001 0.00000 0.00000 2.05170 A83 2.14772 -0.00001 -0.00002 0.00000 -0.00002 2.14769 A84 3.14168 -0.00001 -0.00021 0.00003 -0.00018 3.14150 A85 3.13985 0.00013 0.00184 0.00033 0.00217 3.14202 D1 0.00065 -0.00002 -0.00025 -0.00024 -0.00050 0.00015 D2 3.12762 -0.00001 -0.00012 -0.00009 -0.00022 3.12740 D3 0.00769 0.00002 0.00027 0.00023 0.00049 0.00818 D4 -3.11322 0.00001 0.00006 0.00015 0.00021 -3.11301 D5 1.26455 -0.00001 -0.00032 0.00008 -0.00024 1.26430 D6 -0.84898 0.00000 -0.00030 0.00008 -0.00021 -0.84919 D7 -2.95005 0.00000 -0.00024 0.00005 -0.00019 -2.95024 D8 0.00493 0.00001 0.00014 -0.00008 0.00006 0.00499 D9 3.08687 0.00000 -0.00007 0.00006 -0.00001 3.08686 D10 -0.00596 0.00000 -0.00012 0.00007 -0.00005 -0.00600 D11 -3.14003 0.00000 -0.00013 0.00005 -0.00008 -3.14012 D12 -3.08157 0.00000 0.00011 -0.00008 0.00003 -3.08154 D13 0.06754 0.00000 0.00010 -0.00011 0.00000 0.06754 D14 -1.58284 0.00000 -0.00023 0.00029 0.00006 -1.58277 D15 2.55871 0.00000 -0.00028 0.00035 0.00008 2.55879 D16 0.51504 0.00000 -0.00031 0.00037 0.00006 0.51510 D17 1.48618 0.00000 -0.00049 0.00046 -0.00003 1.48616 D18 -0.65546 0.00000 -0.00053 0.00052 -0.00001 -0.65547 D19 -2.69912 0.00000 -0.00057 0.00053 -0.00004 -2.69916 D20 -0.00250 -0.00001 -0.00012 0.00007 -0.00005 -0.00255 D21 3.13209 0.00000 -0.00008 0.00004 -0.00003 3.13205 D22 -0.00090 0.00000 0.00005 -0.00003 0.00002 -0.00088 D23 -3.13536 0.00000 0.00001 0.00000 0.00001 -3.13535 D24 0.00407 0.00000 0.00004 -0.00003 0.00002 0.00408 D25 3.13780 0.00000 0.00005 0.00000 0.00005 3.13785 D26 -0.00881 0.00001 0.00016 0.00019 0.00035 -0.00846 D27 -3.13573 0.00000 0.00003 0.00004 0.00007 -3.13566 D28 0.01514 0.00000 0.00005 -0.00001 0.00004 0.01518 D29 -3.13615 0.00000 -0.00005 -0.00010 -0.00015 -3.13630 D30 0.95317 0.00000 -0.00098 0.00060 -0.00038 0.95279 D31 3.07547 -0.00002 -0.00104 0.00060 -0.00044 3.07502 D32 -1.09155 0.00000 -0.00096 0.00058 -0.00039 -1.09194 D33 3.07729 0.00000 -0.00088 0.00050 -0.00038 3.07691 D34 -1.08360 -0.00001 -0.00095 0.00050 -0.00044 -1.08404 D35 1.03257 0.00000 -0.00087 0.00048 -0.00039 1.03218 D36 -1.11084 0.00000 -0.00086 0.00051 -0.00034 -1.11118 D37 1.01146 -0.00001 -0.00092 0.00052 -0.00041 1.01105 D38 3.12763 0.00000 -0.00085 0.00050 -0.00035 3.12728 D39 -1.04254 0.00001 -0.00007 0.00021 0.00014 -1.04240 D40 1.08933 0.00000 -0.00018 0.00029 0.00011 1.08944 D41 -3.13080 0.00000 -0.00009 0.00022 0.00013 -3.13067 D42 3.12801 0.00001 -0.00005 0.00021 0.00015 3.12816 D43 -1.02331 0.00000 -0.00016 0.00029 0.00012 -1.02319 D44 1.03975 0.00001 -0.00007 0.00022 0.00015 1.03989 D45 1.02362 0.00000 -0.00018 0.00026 0.00008 1.02370 D46 -3.12770 -0.00001 -0.00029 0.00034 0.00005 -3.12765 D47 -1.06464 -0.00001 -0.00020 0.00027 0.00007 -1.06457 D48 -0.02880 -0.00001 0.00010 -0.00004 0.00006 -0.02874 D49 -3.13869 0.00000 0.00011 0.00010 0.00021 -3.13849 D50 2.04338 0.00000 0.00014 -0.00004 0.00010 2.04348 D51 -1.06651 0.00001 0.00014 0.00010 0.00024 -1.06627 D52 -2.13121 0.00001 0.00021 -0.00007 0.00014 -2.13107 D53 1.04208 0.00001 0.00022 0.00007 0.00028 1.04237 D54 1.00699 0.00000 -0.00023 0.00023 0.00000 1.00699 D55 3.10346 0.00000 -0.00027 0.00028 0.00001 3.10347 D56 -1.08923 0.00000 -0.00017 0.00018 0.00001 -1.08922 D57 -1.13167 0.00000 -0.00025 0.00027 0.00002 -1.13164 D58 0.96480 0.00000 -0.00029 0.00033 0.00004 0.96484 D59 3.05530 0.00000 -0.00018 0.00022 0.00004 3.05534 D60 3.08503 0.00000 -0.00026 0.00020 -0.00006 3.08497 D61 -1.10169 0.00000 -0.00029 0.00025 -0.00005 -1.10174 D62 0.98880 0.00000 -0.00019 0.00015 -0.00004 0.98876 D63 2.37079 -0.00001 0.00075 -0.00131 -0.00055 2.37023 D64 -0.78682 0.00000 0.00090 -0.00115 -0.00025 -0.78707 D65 -1.76341 -0.00001 0.00071 -0.00128 -0.00057 -1.76398 D66 1.36217 0.00000 0.00085 -0.00112 -0.00026 1.36190 D67 0.31071 0.00000 0.00071 -0.00122 -0.00050 0.31021 D68 -2.84690 0.00000 0.00086 -0.00105 -0.00020 -2.84709 D69 -0.01435 -0.00002 -0.00024 -0.00017 -0.00041 -0.01476 D70 3.13776 -0.00001 -0.00013 -0.00007 -0.00020 3.13756 D71 3.10447 0.00000 -0.00001 -0.00009 -0.00010 3.10437 D72 -0.02660 0.00000 0.00010 0.00001 0.00011 -0.02649 D73 2.83112 0.00001 -0.00029 0.00055 0.00026 2.83138 D74 -0.30820 0.00001 -0.00029 0.00051 0.00021 -0.30799 D75 -0.32147 0.00000 -0.00040 0.00044 0.00004 -0.32143 D76 2.82239 0.00000 -0.00041 0.00040 -0.00001 2.82238 D77 3.13263 0.00000 -0.00005 0.00002 -0.00004 3.13259 D78 -0.02748 0.00000 -0.00009 0.00004 -0.00006 -0.02754 D79 -0.01122 0.00000 -0.00005 0.00006 0.00001 -0.01121 D80 3.11186 0.00000 -0.00009 0.00008 -0.00001 3.11185 D81 -3.13629 0.00000 0.00005 0.00000 0.00005 -3.13624 D82 -0.00122 0.00000 0.00007 -0.00002 0.00005 -0.00116 D83 0.00753 0.00000 0.00004 -0.00004 0.00000 0.00753 D84 -3.14058 0.00000 0.00006 -0.00006 0.00000 -3.14058 D85 0.00729 0.00000 0.00003 -0.00003 0.00000 0.00729 D86 3.13924 0.00000 -0.00001 -0.00002 -0.00003 3.13921 D87 -3.11604 0.00000 0.00008 -0.00005 0.00003 -3.11602 D88 0.01591 0.00000 0.00003 -0.00004 -0.00001 0.01590 D89 3.13804 -0.00001 -0.00005 -0.00003 -0.00009 3.13796 D90 0.00042 0.00000 -0.00002 -0.00002 -0.00003 0.00039 D91 0.00607 0.00000 -0.00001 -0.00005 -0.00005 0.00602 D92 -3.13155 0.00000 0.00003 -0.00003 0.00000 -3.13155 D93 3.14151 0.00001 0.00005 0.00005 0.00010 -3.14157 D94 0.00313 0.00000 0.00002 0.00003 0.00005 0.00318 D95 -0.00405 0.00000 0.00001 0.00004 0.00005 -0.00401 D96 3.14075 0.00000 -0.00002 0.00002 0.00000 3.14075 D97 0.00002 0.00000 -0.00002 -0.00001 -0.00003 -0.00001 D98 -3.13503 0.00000 -0.00004 0.00001 -0.00003 -3.13506 D99 3.13839 0.00000 0.00001 0.00001 0.00002 3.13841 D100 0.00334 0.00000 -0.00001 0.00003 0.00002 0.00336 D101 -3.10977 0.00000 0.00000 0.00009 0.00009 -3.10969 D102 0.02716 0.00000 -0.00008 0.00013 0.00004 0.02720 D103 0.00182 0.00000 -0.00001 -0.00004 -0.00005 0.00177 D104 3.13875 0.00000 -0.00009 0.00000 -0.00010 3.13866 D105 -0.02212 0.00000 0.00011 -0.00014 -0.00004 -0.02216 D106 3.10884 0.00000 -0.00003 -0.00005 -0.00008 3.10876 D107 -3.13296 0.00001 0.00011 -0.00001 0.00011 -3.13286 D108 -0.00200 0.00000 -0.00003 0.00009 0.00006 -0.00194 D109 3.13917 0.00000 0.00000 0.00001 0.00001 3.13917 D110 -0.00047 0.00000 0.00005 -0.00004 0.00002 -0.00045 D111 0.00227 0.00000 0.00008 -0.00003 0.00005 0.00232 D112 -3.13737 0.00000 0.00014 -0.00008 0.00006 -3.13731 D113 -3.14045 0.00000 -0.00001 0.00003 0.00003 -3.14042 D114 0.00061 0.00000 0.00002 -0.00002 0.00000 0.00061 D115 -0.00082 0.00000 -0.00006 0.00008 0.00002 -0.00080 D116 3.14025 0.00000 -0.00004 0.00002 -0.00002 3.14023 D117 0.00068 0.00000 0.00002 -0.00003 -0.00001 0.00067 D118 3.14119 0.00000 0.00001 -0.00005 -0.00003 3.14115 D119 -3.14038 0.00000 0.00000 0.00002 0.00002 -3.14036 D120 0.00013 0.00000 -0.00001 0.00001 0.00000 0.00012 D121 3.13190 -0.00001 -0.00012 0.00004 -0.00008 3.13182 D122 0.00075 0.00000 0.00002 -0.00005 -0.00003 0.00072 D123 -0.00863 -0.00001 -0.00011 0.00006 -0.00005 -0.00868 D124 -3.13978 0.00000 0.00003 -0.00003 -0.00001 -3.13978 Item Value Threshold Converged? Maximum Force 0.000134 0.000002 NO RMS Force 0.000014 0.000001 NO Maximum Displacement 0.003593 0.000006 NO RMS Displacement 0.000421 0.000004 NO Predicted change in Energy=-2.113932D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.993120 7.926970 6.677043 2 9 0 -2.006855 10.812473 2.835887 3 9 0 2.411952 9.469360 -0.000158 4 8 0 1.073020 8.393246 4.471229 5 7 0 1.117482 11.169601 5.084313 6 7 0 2.152085 10.906533 5.914500 7 7 0 2.699652 12.551009 4.462213 8 7 0 -0.511386 7.358313 6.486281 9 7 0 3.789840 4.282394 11.978827 10 6 0 3.071717 11.759422 5.502901 11 6 0 1.464072 12.145371 4.227238 12 6 0 -0.104661 10.396065 5.145420 13 6 0 -0.064396 9.168926 4.193508 14 6 0 -1.365244 8.319512 4.372190 15 6 0 -1.374054 7.104429 3.433376 16 6 0 -1.499475 7.859230 5.800352 17 6 0 -2.209478 7.234813 8.040276 18 6 0 -0.891031 7.006826 7.765243 19 6 0 2.997908 4.744700 11.268611 20 6 0 0.109646 6.428869 8.681377 21 6 0 -0.108394 6.398635 10.064228 22 6 0 0.832859 5.843959 10.916442 23 6 0 2.017533 5.316426 10.389731 24 6 0 2.251270 5.348883 9.010624 25 6 0 1.300549 5.902382 8.167361 26 6 0 0.062535 9.652397 2.751439 27 6 0 1.187982 9.325403 1.997141 28 6 0 1.313248 9.799677 0.701579 29 6 0 0.352953 10.600368 0.105914 30 6 0 -0.775515 10.932759 0.847043 31 6 0 -0.899144 10.457874 2.141454 32 1 0 4.042841 11.816771 5.973898 33 1 0 0.794457 12.524752 3.468880 34 1 0 0.904719 7.946376 5.320479 35 1 0 -2.219765 8.957249 4.136015 36 1 0 -2.758073 7.020741 8.945337 37 1 0 -1.011555 6.825849 10.485772 38 1 0 0.658313 5.826017 11.986006 39 1 0 3.169971 4.940307 8.605566 40 1 0 1.475325 5.923823 7.098197 41 1 0 1.961238 8.705255 2.430075 42 1 0 0.485432 10.953934 -0.909313 43 1 0 -1.558806 11.556119 0.432798 44 1 0 -0.946033 11.045069 4.900969 45 1 0 -0.209933 10.061365 6.177731 46 1 0 -0.494929 6.482381 3.614328 47 1 0 -2.270716 6.503172 3.599780 48 1 0 -1.365400 7.427003 2.389854 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.904419 0.000000 3 F 8.728046 5.419683 0.000000 4 O 4.649358 4.244129 4.789996 0.000000 5 N 5.472522 3.865804 5.515280 2.843588 0.000000 6 N 5.994364 5.175276 6.092305 3.092575 1.352338 7 N 7.661257 5.274339 5.430662 4.464639 2.190561 8 N 2.553187 5.243379 7.421342 2.764393 4.375459 9 N 9.348818 12.642664 13.126281 8.980214 10.104921 10 C 7.269701 5.813912 5.996944 4.048491 2.083780 11 C 6.607799 3.969862 5.092189 3.780329 1.344183 12 C 4.097010 3.020874 5.802508 2.419246 1.447662 13 C 4.035817 2.884013 4.879488 1.404466 2.488588 14 C 2.848932 2.997790 5.891247 2.441389 3.846304 15 C 3.717436 3.808809 5.631687 2.954041 5.045688 16 C 1.733248 4.215108 7.178977 2.944398 4.280156 17 C 1.718016 6.318732 9.539360 4.985465 5.940449 18 C 2.539611 6.326656 8.790633 4.078014 5.343240 19 C 8.191567 11.531538 12.233189 7.951195 9.113775 20 C 3.986079 7.606926 9.482313 4.744704 6.035656 21 C 4.704304 8.679576 10.820045 6.054408 7.004601 22 C 6.078614 9.901792 11.610738 6.935223 7.902987 23 C 6.760595 10.171666 11.196081 6.737032 7.950925 24 C 6.292516 9.279538 9.909507 5.591290 7.112113 25 C 4.975499 7.966965 8.981476 4.462910 6.105922 26 C 5.265405 2.373875 3.622783 2.358859 2.976092 27 C 6.429519 3.622410 2.346919 2.646364 3.596758 28 C 7.599869 4.074814 1.344878 4.030634 4.596017 29 C 7.843660 3.614752 2.351576 4.944276 5.068826 30 C 6.923975 2.342256 3.608218 4.795928 4.646933 31 C 5.600158 1.354622 4.065344 3.685101 3.637823 32 H 8.070298 6.888726 6.622649 4.774764 3.125366 33 H 6.765918 3.343640 4.897544 4.260474 2.133167 34 H 4.127202 4.781734 5.735888 0.974292 3.238861 35 H 2.848925 2.275417 6.230810 3.357514 4.114728 36 H 2.453907 7.229588 10.618229 6.048032 6.865892 37 H 4.432323 8.683579 11.342984 6.555679 7.250982 38 H 6.777319 10.756046 12.649795 7.952014 8.740599 39 H 7.114988 9.724766 9.754251 5.780375 7.444195 40 H 4.914974 7.361505 7.989665 3.627790 5.630449 41 H 6.571768 4.511188 2.587089 2.247796 3.718858 42 H 8.877817 4.500892 2.596537 5.987705 6.030717 43 H 7.363326 2.555111 4.506543 5.765344 5.380382 44 H 4.131288 2.333240 6.146542 3.360568 2.075384 45 H 3.542751 3.867947 6.737289 2.709380 2.045918 46 H 4.208089 4.652052 5.516929 2.616132 5.170179 47 H 3.466788 4.384431 6.609478 3.938575 5.954770 48 H 4.612963 3.474452 4.914445 3.348378 5.237542 6 7 8 9 10 6 N 0.000000 7 N 2.261254 0.000000 8 N 4.473351 6.432084 0.000000 9 N 9.128938 11.227554 7.624295 0.000000 10 C 1.320060 1.359438 5.759811 9.917624 0.000000 11 C 2.203391 1.321519 5.649923 11.283737 2.088251 12 C 2.438229 3.602044 3.345335 9.961905 3.475041 13 C 3.300587 4.376146 2.955491 9.967172 4.273217 14 C 4.630659 5.868309 2.474341 10.036640 5.726964 15 C 5.748533 6.878868 3.182591 10.375664 6.761418 16 C 4.757413 6.437086 1.302972 8.885052 6.016293 17 C 6.084709 8.072424 2.305139 7.760204 7.402796 18 C 5.281432 7.385187 1.379644 6.862023 6.588531 19 C 8.206711 10.361201 6.482037 1.159865 9.080485 20 C 5.645939 7.873377 2.463330 5.387425 6.876872 21 C 6.530785 8.781765 3.726270 4.831189 7.723785 22 C 7.238055 9.493498 4.870994 3.508687 8.325360 23 C 7.162059 9.377630 5.079533 2.595287 8.155037 24 C 6.362648 8.529930 4.247633 3.509248 7.353385 25 C 5.553559 7.738853 2.868601 4.831998 6.673927 26 C 3.992998 4.275873 4.420549 11.308157 4.589692 27 C 4.333032 4.332005 5.187454 11.481971 4.665111 28 C 5.394749 4.861513 6.538526 12.796493 5.475902 29 C 6.088538 5.318773 7.208821 13.881464 6.153256 30 C 5.852405 5.269248 6.681873 13.747233 6.096029 31 C 4.873107 4.766390 5.351183 12.525854 5.362937 32 H 2.099291 2.151383 6.393854 9.637947 1.080837 33 H 3.231539 2.148759 6.123889 12.219982 3.147837 34 H 3.266697 5.016079 1.926205 8.129101 4.389588 35 H 5.106445 6.100998 3.316460 10.930659 6.141688 36 H 6.956651 8.970453 3.347912 7.718533 8.263893 37 H 6.896168 9.101307 4.065663 5.634871 8.114325 38 H 8.056437 10.295632 5.827786 3.491315 9.113751 39 H 6.623729 8.678212 4.887792 3.492273 7.492431 40 H 5.165901 7.236503 2.525712 5.645513 6.256809 41 H 4.125926 4.411878 4.937705 10.681018 4.472512 42 H 7.024557 6.025505 8.283535 14.883975 6.960903 43 H 6.651446 5.946466 7.440653 14.656939 6.869426 44 H 3.262632 3.968801 4.036620 10.874664 4.124916 45 H 2.522444 4.196071 2.737255 9.113034 3.756064 46 H 5.645404 6.910318 3.002606 9.652151 6.643405 47 H 6.656477 7.875575 3.486890 10.576891 7.732505 48 H 6.074780 6.861105 4.185065 11.331966 6.938943 11 12 13 14 15 11 C 0.000000 12 C 2.522707 0.000000 13 C 3.346128 1.553585 0.000000 14 C 4.760592 2.549319 1.563853 0.000000 15 C 5.839201 3.921393 2.560304 1.535538 0.000000 16 C 5.443189 2.968160 2.521250 1.506495 2.487576 17 C 7.221344 4.775349 4.810383 3.917162 4.683851 18 C 6.668481 4.355318 4.256207 3.668901 4.359807 19 C 10.329740 8.891419 8.888677 8.909378 9.277569 20 C 7.372395 5.318605 5.261100 4.931423 5.495386 21 C 8.340748 6.338307 6.491672 6.137487 6.787359 22 C 9.211497 7.409811 7.553695 7.333980 7.902881 23 C 9.215049 7.603239 7.587448 7.528115 7.942965 24 C 8.348216 6.779694 6.569600 6.589301 6.879724 25 C 7.384186 5.594633 5.322113 5.229942 5.568575 26 C 3.218261 2.512397 1.526243 2.538103 3.003492 27 C 3.605798 3.567759 2.533173 3.629275 3.682326 28 C 4.237369 4.702538 3.806484 4.778974 4.684941 29 C 4.539486 5.064363 4.351050 5.133772 5.126027 30 C 4.232245 4.383393 3.849107 4.427584 4.658699 31 C 3.575323 3.107867 2.563029 3.125064 3.624941 32 H 3.131908 4.461676 5.200987 6.636541 7.615981 33 H 1.080472 2.854909 3.538966 4.812933 5.838116 34 H 4.374884 2.655272 1.924546 2.488216 3.076173 35 H 4.872689 2.750047 2.166501 1.092104 2.154501 36 H 8.145477 5.733479 5.869452 4.953832 5.683681 37 H 8.578770 6.487547 6.780834 6.303334 7.067200 38 H 10.039021 8.262026 8.510015 8.263322 8.883261 39 H 8.601906 7.243005 6.914377 7.064608 7.216865 40 H 6.852020 5.129389 4.619377 4.608608 4.789958 41 H 3.912974 3.807871 2.725414 3.871188 3.833201 42 H 5.362967 6.108946 5.433907 6.185423 6.093876 43 H 4.887001 5.066465 4.698393 5.102147 5.371699 44 H 2.733712 1.090353 2.190364 2.807847 4.226781 45 H 3.309047 1.090308 2.180543 2.762024 4.198826 46 H 6.023520 4.220601 2.781786 2.169528 1.092038 47 H 6.795348 4.715444 3.510926 2.171540 1.092338 48 H 5.800421 4.242397 2.824903 2.173988 1.092276 16 17 18 19 20 16 C 0.000000 17 C 2.431308 0.000000 18 C 2.226565 1.365988 0.000000 19 C 7.734896 6.613598 5.702162 0.000000 20 C 3.596597 2.537498 1.474683 4.227560 0.000000 21 C 4.716893 3.034820 2.503547 3.719564 1.400262 22 C 5.972895 4.411646 3.775461 2.453535 2.420882 23 C 6.316454 5.202670 4.266747 1.435422 2.792138 24 C 5.538571 4.939289 3.764811 2.453775 2.421018 25 C 4.155973 3.756569 2.486869 3.720082 1.399875 26 C 3.866677 6.243280 5.748615 10.258856 6.749631 27 C 4.882265 7.241048 6.555083 10.498517 7.364220 28 C 6.137934 8.534904 7.909123 11.834401 8.745752 29 C 6.585739 8.991502 8.551396 12.879847 9.539349 30 C 5.874178 8.214234 7.955362 12.694088 9.079941 31 C 4.527790 6.848445 6.598243 11.451305 7.747331 32 H 6.812453 8.022204 7.119522 8.896071 7.199302 33 H 5.697805 7.609516 7.193547 11.234777 8.049775 34 H 2.453166 4.195455 3.175586 7.071948 3.772348 35 H 2.120019 4.267334 4.329085 9.789975 5.699050 36 H 3.489708 1.079778 2.208769 6.611299 2.940034 37 H 4.822769 2.753675 2.729204 4.584737 2.161140 38 H 6.859469 5.077176 4.648614 2.675370 3.403680 39 H 6.180054 5.875609 4.633399 2.675757 3.403991 40 H 3.778840 4.022931 2.686538 4.593577 2.150955 41 H 4.904189 7.143628 6.283640 9.740658 6.905730 42 H 7.650925 10.059301 9.629239 13.898524 10.611257 43 H 6.517757 8.773299 8.654869 13.585799 9.854516 44 H 3.356301 5.096037 4.951212 9.787552 6.059310 45 H 2.579677 3.931495 3.509174 8.029585 4.423279 46 H 2.771917 4.805709 4.202622 8.591129 5.103269 47 H 2.697448 4.500783 4.416818 9.468981 5.611976 48 H 3.440392 5.716351 5.412613 10.250148 6.538753 21 22 23 24 25 21 C 0.000000 22 C 1.385601 0.000000 23 C 2.407633 1.399703 0.000000 24 C 2.789279 2.426754 1.399151 0.000000 25 C 2.414434 2.789193 2.407559 1.386119 0.000000 26 C 8.005815 9.042393 8.998120 7.904947 6.702798 27 C 8.678967 9.581258 9.337860 8.132173 7.057008 28 C 10.062174 10.964575 10.698404 9.472575 8.421815 29 C 10.818292 11.820375 11.681086 10.510736 9.378483 30 C 10.293679 11.396295 11.419598 10.343362 9.121501 31 C 8.937173 10.064217 10.147688 9.122083 7.867827 32 H 7.957371 8.390901 8.115168 7.366479 6.878331 33 H 9.046715 10.005031 10.067475 9.182936 8.135578 34 H 5.091666 5.978305 5.818274 4.709282 3.526943 35 H 6.793239 8.061344 8.385657 7.534737 6.162513 36 H 2.942742 4.262025 5.272321 5.281372 4.281166 37 H 1.084394 2.133412 3.385699 3.873438 3.402007 38 H 2.146849 1.083861 2.157604 3.408528 3.873028 39 H 3.873254 3.408641 2.157041 1.083982 2.147639 40 H 3.395726 3.872743 3.390740 2.142434 1.083567 41 H 8.239185 9.026554 8.651212 7.392765 6.419428 42 H 11.896302 12.887243 12.719954 11.529958 10.419626 43 H 11.021243 12.176027 12.282691 11.252802 9.998205 44 H 6.996444 8.148737 8.469155 7.717418 6.493355 45 H 5.341419 6.428788 6.724358 6.024142 4.851527 46 H 6.462015 7.449259 7.319699 6.160067 4.928513 47 H 6.817306 7.974978 8.117936 7.145486 5.829037 48 H 7.844337 8.946567 8.938501 7.825182 6.543037 26 27 28 29 30 26 C 0.000000 27 C 1.393744 0.000000 28 C 2.405806 1.385318 0.000000 29 C 2.825208 2.428899 1.384952 0.000000 30 C 2.443026 2.785971 2.380749 1.390395 0.000000 31 C 1.394884 2.378952 2.720504 2.394050 1.384304 32 H 5.559819 5.492880 6.270302 7.037624 7.091027 33 H 3.049730 3.543545 3.918307 3.899708 3.445763 34 H 3.196834 3.609229 4.993581 5.877058 5.635006 35 H 2.758473 4.040181 4.998722 5.055733 4.099492 36 H 7.296973 8.316264 9.605087 10.031332 9.209603 37 H 8.304394 9.118257 10.487078 11.128807 10.479863 38 H 10.013658 10.597343 11.981535 12.807196 12.337389 39 H 8.132082 8.174879 9.462236 10.593205 10.567451 40 H 5.898520 6.137922 7.480991 8.486567 8.320615 41 H 2.146026 1.081638 2.146007 3.402905 3.867504 42 H 3.908190 3.404873 2.147688 1.083164 2.162226 43 H 3.410132 3.868863 3.377281 2.162206 1.083384 44 H 2.752675 3.992930 4.928512 4.987753 4.059065 45 H 3.461353 4.469132 5.690061 6.121628 5.430971 46 H 3.332318 3.678350 4.770541 5.475919 5.248091 47 H 4.010157 4.742998 5.666684 5.989804 5.425350 48 H 2.668730 3.205917 3.956641 4.270757 3.875378 31 32 33 34 35 31 C 0.000000 32 H 6.399800 0.000000 33 H 2.983678 4.162733 0.000000 34 H 4.434833 5.025408 4.939848 0.000000 35 H 2.823861 7.125652 4.717805 3.491020 0.000000 36 H 7.846166 8.836503 8.538512 5.235690 5.212429 37 H 9.101203 8.415060 9.218240 5.622095 6.806030 38 H 10.990676 9.137265 10.836651 6.998992 8.928062 39 H 9.422632 7.414401 9.463214 4.995960 8.072296 40 H 7.124957 6.525567 7.563582 2.752561 5.624045 41 H 3.367011 5.154928 4.126627 3.169632 4.522667 42 H 3.386784 7.796040 4.661710 6.930477 6.063017 43 H 2.135603 7.883538 3.961552 6.556571 4.572178 44 H 2.821688 5.160965 2.696228 3.633617 2.562526 45 H 4.113850 4.605332 3.796702 2.539786 3.070359 46 H 4.258790 7.390172 6.180122 2.648253 3.061403 47 H 4.432560 8.586721 6.758095 3.889348 2.512496 48 H 3.076569 7.833550 5.640596 3.743227 2.473999 36 37 38 39 40 36 H 0.000000 37 H 2.336931 0.000000 38 H 4.727020 2.457402 0.000000 39 H 6.291690 4.957379 4.303520 0.000000 40 H 4.747295 4.298126 4.956586 2.472103 0.000000 41 H 8.219375 8.789990 10.064961 7.332978 5.455624 42 H 11.095245 12.211881 13.878568 11.571663 9.508003 43 H 9.719631 11.123724 13.085346 11.529286 9.238844 44 H 5.986286 6.999724 8.944840 8.242187 6.076013 45 H 4.837154 5.447053 7.240723 6.598740 4.561425 46 H 5.816469 6.899392 8.476188 6.381374 4.041191 47 H 5.392623 7.007603 8.908790 7.556555 5.158235 48 H 6.714086 8.125914 9.937036 8.086305 5.700680 41 42 43 44 45 41 H 0.000000 42 H 4.287899 0.000000 43 H 4.950480 2.518490 0.000000 44 H 4.475743 5.984712 4.538857 0.000000 45 H 4.538496 7.176796 6.087529 1.771902 0.000000 46 H 3.518008 6.435777 6.082498 4.762044 4.411505 47 H 4.911905 6.909237 6.005736 4.906802 4.853184 48 H 3.563996 5.171975 4.573519 4.424022 4.756362 46 47 48 46 H 0.000000 47 H 1.775968 0.000000 48 H 1.774646 1.771152 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2319020 0.0729744 0.0655456 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.4599941653 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4175382348 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-13308.chk" B after Tr= -0.001146 0.000163 -0.000095 Rot= 1.000000 -0.000004 -0.000013 0.000026 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40494828. Iteration 1 A*A^-1 deviation from unit magnitude is 7.33D-15 for 3671. Iteration 1 A*A^-1 deviation from orthogonality is 2.14D-15 for 2835 1746. Iteration 1 A^-1*A deviation from unit magnitude is 7.33D-15 for 3671. Iteration 1 A^-1*A deviation from orthogonality is 1.90D-15 for 2408 74. Error on total polarization charges = 0.01037 SCF Done: E(RwB97XD) = -1794.99735035 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 -0.000003583 -0.000006830 -0.000000537 2 9 0.000000734 0.000006678 -0.000000931 3 9 0.000000094 -0.000000065 -0.000003840 4 8 -0.000009968 -0.000010899 0.000010616 5 7 -0.000013395 0.000016998 0.000008125 6 7 0.000016707 -0.000009194 0.000001760 7 7 -0.000001122 -0.000001392 -0.000003382 8 7 -0.000014813 -0.000000283 -0.000008958 9 7 -0.000008738 0.000007471 -0.000011362 10 6 -0.000006611 -0.000004280 0.000001737 11 6 0.000009119 -0.000010067 0.000004686 12 6 0.000006623 -0.000021140 -0.000009280 13 6 -0.000014205 0.000024123 -0.000005568 14 6 0.000009259 -0.000002009 0.000009598 15 6 0.000007120 0.000010645 0.000011335 16 6 0.000029124 -0.000006275 -0.000000690 17 6 -0.000002679 0.000010544 0.000003828 18 6 0.000003542 -0.000004541 0.000001723 19 6 0.000014651 -0.000022084 0.000015219 20 6 0.000003237 -0.000002407 0.000001536 21 6 0.000005581 -0.000004556 -0.000014531 22 6 0.000009189 -0.000003696 -0.000013088 23 6 -0.000006196 0.000005802 -0.000001710 24 6 -0.000008824 0.000002433 0.000006693 25 6 -0.000010709 0.000003692 0.000004834 26 6 0.000001078 -0.000008547 0.000003264 27 6 0.000004558 -0.000002035 -0.000003329 28 6 -0.000011703 -0.000001135 0.000011373 29 6 0.000007247 0.000002501 -0.000005389 30 6 0.000003464 -0.000000924 0.000000405 31 6 -0.000006394 -0.000003737 0.000010324 32 1 0.000002397 0.000000383 -0.000002505 33 1 0.000002121 0.000003184 -0.000002638 34 1 -0.000000849 0.000009549 -0.000017092 35 1 -0.000001312 0.000006617 -0.000004327 36 1 0.000001276 0.000003770 0.000003149 37 1 -0.000001683 0.000002143 0.000000756 38 1 0.000003369 -0.000001978 0.000000118 39 1 -0.000001520 -0.000002124 0.000000770 40 1 -0.000002854 0.000001051 -0.000003208 41 1 -0.000001367 0.000001898 -0.000001326 42 1 -0.000001594 0.000000500 0.000001843 43 1 -0.000001410 0.000002109 0.000001045 44 1 -0.000003078 0.000009591 -0.000006890 45 1 0.000007070 -0.000002235 0.000004360 46 1 -0.000004997 0.000002221 -0.000000608 47 1 -0.000006833 -0.000002795 0.000001942 48 1 -0.000001124 0.000001326 0.000000150 ------------------------------------------------------------------- Cartesian Forces: Max 0.000029124 RMS 0.000007686 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000019091 RMS 0.000004347 Search for a local minimum. Step number 12 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 DE= -2.10D-07 DEPred=-2.11D-07 R= 9.91D-01 Trust test= 9.91D-01 RLast= 3.00D-03 DXMaxT set to 6.31D-02 ITU= 0 -1 0 1 -1 1 1 1 0 -1 0 0 Eigenvalues --- 0.00232 0.00293 0.00314 0.00754 0.00900 Eigenvalues --- 0.01067 0.01102 0.01301 0.01604 0.01628 Eigenvalues --- 0.01797 0.01868 0.02018 0.02103 0.02109 Eigenvalues --- 0.02156 0.02163 0.02190 0.02192 0.02199 Eigenvalues --- 0.02209 0.02217 0.02220 0.02229 0.02242 Eigenvalues --- 0.02251 0.02261 0.02271 0.02277 0.02302 Eigenvalues --- 0.02379 0.02462 0.02515 0.02544 0.02932 Eigenvalues --- 0.03977 0.04412 0.04737 0.05094 0.05430 Eigenvalues --- 0.05553 0.05609 0.05733 0.05927 0.06610 Eigenvalues --- 0.06919 0.08164 0.08419 0.09489 0.12681 Eigenvalues --- 0.15529 0.15719 0.15953 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16001 0.16003 Eigenvalues --- 0.16013 0.16023 0.16083 0.16517 0.17627 Eigenvalues --- 0.18696 0.19208 0.20464 0.22024 0.22306 Eigenvalues --- 0.22478 0.22929 0.23203 0.23476 0.23692 Eigenvalues --- 0.24019 0.24504 0.24725 0.24972 0.24986 Eigenvalues --- 0.25012 0.25046 0.25245 0.25832 0.25921 Eigenvalues --- 0.26427 0.27958 0.28893 0.29598 0.30395 Eigenvalues --- 0.31014 0.32807 0.33989 0.34499 0.34576 Eigenvalues --- 0.34607 0.34669 0.34842 0.35032 0.35257 Eigenvalues --- 0.35405 0.35504 0.35524 0.35561 0.35567 Eigenvalues --- 0.35609 0.35799 0.35903 0.36050 0.36359 Eigenvalues --- 0.38556 0.40099 0.40317 0.41996 0.42599 Eigenvalues --- 0.43173 0.43561 0.44893 0.45859 0.46661 Eigenvalues --- 0.46797 0.46874 0.47034 0.47166 0.47550 Eigenvalues --- 0.47828 0.48221 0.48815 0.50396 0.52298 Eigenvalues --- 0.53004 0.53665 0.54086 0.56180 0.59859 Eigenvalues --- 0.64452 0.65815 1.28309 En-DIIS/RFO-DIIS IScMMF= 0 using points: 12 11 10 9 8 RFO step: Lambda=-1.03902881D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.80239 0.05808 0.09120 0.03944 0.00890 Iteration 1 RMS(Cart)= 0.00034187 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27536 0.00000 0.00001 0.00000 0.00001 3.27537 R2 3.24658 0.00000 0.00001 -0.00001 -0.00001 3.24657 R3 2.55986 0.00000 0.00000 0.00000 0.00000 2.55987 R4 2.54145 0.00000 -0.00001 0.00001 0.00000 2.54145 R5 2.65406 -0.00001 -0.00001 -0.00001 -0.00002 2.65403 R6 1.84114 -0.00002 -0.00001 -0.00002 -0.00003 1.84111 R7 2.55555 0.00001 0.00000 0.00002 0.00002 2.55557 R8 2.54014 0.00000 0.00000 -0.00001 -0.00001 2.54013 R9 2.73568 0.00000 -0.00002 0.00002 0.00000 2.73569 R10 2.49455 0.00000 0.00000 -0.00001 0.00000 2.49455 R11 2.56897 0.00000 -0.00001 0.00001 0.00000 2.56897 R12 2.49731 -0.00001 -0.00001 0.00000 -0.00001 2.49730 R13 2.46226 -0.00002 -0.00001 0.00000 -0.00002 2.46224 R14 2.60715 0.00000 0.00000 0.00000 0.00000 2.60715 R15 2.19183 -0.00002 -0.00001 0.00000 -0.00001 2.19182 R16 2.04249 0.00000 0.00000 0.00000 0.00000 2.04249 R17 2.04180 0.00000 0.00000 0.00001 0.00001 2.04180 R18 2.93585 -0.00001 -0.00001 -0.00002 -0.00003 2.93582 R19 2.06047 0.00001 0.00001 0.00002 0.00002 2.06049 R20 2.06038 0.00000 0.00000 0.00001 0.00001 2.06039 R21 2.95525 -0.00002 -0.00003 0.00000 -0.00004 2.95522 R22 2.88418 -0.00001 0.00000 -0.00005 -0.00004 2.88414 R23 2.90175 -0.00001 0.00001 -0.00005 -0.00004 2.90171 R24 2.84686 -0.00001 0.00001 -0.00003 -0.00002 2.84684 R25 2.06378 0.00000 0.00001 0.00000 0.00001 2.06379 R26 2.06365 0.00000 0.00000 -0.00001 -0.00001 2.06364 R27 2.06422 0.00001 0.00000 0.00001 0.00002 2.06424 R28 2.06410 0.00000 0.00000 0.00000 0.00000 2.06410 R29 2.58134 0.00000 0.00000 0.00001 0.00001 2.58135 R30 2.04048 0.00000 0.00000 0.00000 0.00000 2.04049 R31 2.78675 -0.00001 -0.00001 0.00000 -0.00001 2.78674 R32 2.71255 0.00001 0.00001 0.00002 0.00002 2.71258 R33 2.64611 -0.00001 -0.00001 -0.00002 -0.00003 2.64609 R34 2.64538 -0.00002 0.00000 -0.00003 -0.00003 2.64535 R35 2.61841 0.00000 -0.00001 0.00001 0.00001 2.61841 R36 2.04921 0.00000 0.00001 0.00000 0.00001 2.04921 R37 2.64506 -0.00001 0.00000 -0.00002 -0.00003 2.64503 R38 2.04820 0.00000 0.00000 0.00000 0.00000 2.04820 R39 2.64401 -0.00001 0.00000 -0.00001 -0.00001 2.64400 R40 2.61938 0.00000 -0.00001 0.00001 0.00001 2.61939 R41 2.04843 0.00000 0.00000 -0.00001 -0.00001 2.04842 R42 2.04764 0.00000 0.00000 0.00000 0.00000 2.04765 R43 2.63379 0.00000 0.00000 0.00001 0.00000 2.63380 R44 2.63595 0.00000 0.00001 -0.00001 0.00000 2.63594 R45 2.61787 -0.00001 0.00000 -0.00002 -0.00001 2.61786 R46 2.04400 0.00000 0.00000 0.00000 0.00000 2.04400 R47 2.61718 0.00000 0.00000 0.00000 -0.00001 2.61717 R48 2.62747 0.00000 0.00000 0.00000 0.00000 2.62747 R49 2.04688 0.00000 0.00000 0.00000 0.00000 2.04688 R50 2.61596 0.00000 0.00000 0.00001 0.00001 2.61596 R51 2.04730 0.00000 0.00000 0.00000 0.00000 2.04730 A1 1.56333 0.00000 0.00000 0.00000 0.00001 1.56333 A2 1.86062 -0.00001 -0.00003 0.00000 -0.00003 1.86059 A3 1.91280 0.00000 0.00000 -0.00001 -0.00001 1.91279 A4 2.11298 0.00000 0.00000 0.00001 0.00001 2.11299 A5 2.25554 0.00000 0.00000 -0.00001 0.00000 2.25554 A6 1.78839 -0.00001 0.00000 0.00000 0.00000 1.78839 A7 1.78572 0.00000 0.00001 0.00000 0.00000 1.78573 A8 1.95766 0.00000 0.00001 0.00000 0.00000 1.95766 A9 2.00892 0.00000 0.00000 0.00000 0.00000 2.00892 A10 2.12275 0.00000 0.00000 0.00002 0.00002 2.12277 A11 2.15149 0.00000 0.00000 -0.00002 -0.00002 2.15148 A12 1.92893 0.00000 0.00000 0.00001 0.00001 1.92893 A13 2.14435 0.00000 0.00002 -0.00002 0.00000 2.14435 A14 2.20988 0.00000 -0.00002 0.00001 -0.00001 2.20987 A15 1.95445 0.00001 0.00000 0.00005 0.00005 1.95450 A16 1.90068 0.00000 0.00002 -0.00004 -0.00002 1.90066 A17 1.86033 -0.00001 -0.00002 -0.00003 -0.00005 1.86028 A18 1.93134 0.00000 -0.00001 0.00000 0.00000 1.93134 A19 1.91788 0.00000 0.00000 -0.00001 -0.00002 1.91786 A20 1.89704 0.00001 0.00001 0.00003 0.00004 1.89708 A21 1.91354 0.00000 0.00001 0.00000 0.00001 1.91355 A22 1.92952 -0.00001 0.00000 -0.00009 -0.00009 1.92943 A23 1.86966 0.00000 -0.00001 -0.00001 -0.00003 1.86963 A24 1.91501 0.00000 0.00000 0.00000 0.00000 1.91501 A25 1.90802 0.00000 0.00001 0.00005 0.00007 1.90809 A26 1.92750 0.00000 0.00000 0.00004 0.00004 1.92754 A27 1.94413 0.00000 0.00000 -0.00001 -0.00001 1.94412 A28 1.92664 0.00000 0.00004 -0.00007 -0.00003 1.92661 A29 1.88491 0.00000 -0.00001 -0.00001 -0.00002 1.88490 A30 1.91486 -0.00001 -0.00004 0.00002 -0.00002 1.91484 A31 1.90221 0.00000 0.00001 0.00001 0.00002 1.90223 A32 1.88989 0.00000 0.00001 0.00006 0.00006 1.88996 A33 1.92284 0.00000 -0.00004 0.00005 0.00001 1.92286 A34 1.92531 0.00000 0.00002 -0.00002 0.00000 1.92531 A35 1.92876 0.00000 0.00002 -0.00003 -0.00001 1.92875 A36 1.89868 0.00000 0.00000 -0.00001 -0.00001 1.89868 A37 1.89668 0.00000 -0.00001 0.00001 0.00000 1.89668 A38 1.89083 0.00000 0.00000 0.00000 0.00001 1.89083 A39 1.98477 0.00000 -0.00001 0.00000 0.00000 1.98477 A40 2.14641 -0.00001 -0.00001 0.00000 -0.00002 2.14639 A41 2.15191 0.00001 0.00002 0.00000 0.00002 2.15193 A42 1.92595 0.00000 -0.00001 0.00000 -0.00001 1.92594 A43 2.10974 0.00000 0.00001 -0.00001 0.00000 2.10974 A44 2.24728 0.00000 -0.00001 0.00001 0.00000 2.24728 A45 1.99295 0.00000 0.00000 0.00000 0.00001 1.99296 A46 2.08177 0.00000 0.00000 -0.00001 -0.00001 2.08176 A47 2.20842 0.00000 0.00000 0.00001 0.00000 2.20842 A48 2.11334 0.00000 -0.00001 0.00002 0.00002 2.11336 A49 2.09043 0.00000 0.00000 -0.00001 0.00000 2.09043 A50 2.07941 0.00000 0.00000 -0.00002 -0.00001 2.07940 A51 2.10629 0.00000 0.00000 0.00001 0.00001 2.10630 A52 2.10028 0.00000 0.00000 0.00000 -0.00001 2.10027 A53 2.07647 0.00000 0.00001 -0.00001 0.00000 2.07647 A54 2.08792 0.00000 0.00001 0.00001 0.00002 2.08794 A55 2.09921 0.00000 0.00001 0.00000 0.00001 2.09922 A56 2.09601 0.00000 -0.00001 -0.00001 -0.00002 2.09599 A57 2.09183 0.00000 0.00001 0.00001 0.00001 2.09184 A58 2.09284 0.00000 0.00001 0.00001 0.00002 2.09286 A59 2.09851 -0.00001 -0.00001 -0.00002 -0.00003 2.09848 A60 2.08786 0.00001 0.00001 0.00001 0.00002 2.08788 A61 2.09574 0.00000 -0.00001 -0.00001 -0.00002 2.09572 A62 2.09958 0.00000 0.00000 0.00000 0.00000 2.09958 A63 2.10633 0.00000 -0.00001 0.00001 0.00000 2.10633 A64 2.08528 0.00000 0.00000 -0.00002 -0.00002 2.08526 A65 2.09156 0.00000 0.00000 0.00001 0.00002 2.09158 A66 2.09924 0.00000 0.00000 -0.00002 -0.00002 2.09922 A67 2.13977 0.00000 0.00000 0.00001 0.00001 2.13978 A68 2.04376 0.00000 0.00000 0.00001 0.00001 2.04377 A69 2.09305 0.00000 0.00000 0.00000 0.00000 2.09304 A70 2.08883 0.00000 -0.00001 0.00001 0.00001 2.08883 A71 2.10130 0.00000 0.00001 -0.00001 0.00000 2.10130 A72 2.06890 0.00000 0.00000 0.00000 0.00000 2.06891 A73 2.07606 0.00000 -0.00001 0.00000 -0.00001 2.07605 A74 2.13822 0.00000 0.00001 0.00000 0.00001 2.13823 A75 2.06203 0.00000 0.00000 0.00000 -0.00001 2.06202 A76 2.10253 0.00000 0.00000 0.00001 0.00001 2.10254 A77 2.11862 0.00000 0.00001 0.00000 0.00000 2.11863 A78 2.08162 0.00000 0.00000 0.00001 0.00001 2.08163 A79 2.11828 0.00000 0.00001 -0.00001 0.00000 2.11828 A80 2.08329 0.00000 -0.00001 0.00000 -0.00001 2.08328 A81 2.08375 0.00001 0.00001 0.00002 0.00003 2.08377 A82 2.05170 0.00000 0.00000 -0.00001 -0.00001 2.05169 A83 2.14769 -0.00001 0.00000 -0.00001 -0.00002 2.14768 A84 3.14150 0.00000 -0.00005 0.00005 0.00000 3.14150 A85 3.14202 -0.00001 -0.00006 -0.00007 -0.00013 3.14189 D1 0.00015 0.00001 0.00002 0.00016 0.00018 0.00033 D2 3.12740 0.00001 0.00000 0.00022 0.00021 3.12762 D3 0.00818 -0.00001 -0.00002 -0.00017 -0.00019 0.00799 D4 -3.11301 0.00000 -0.00002 -0.00007 -0.00009 -3.11309 D5 1.26430 0.00000 -0.00012 0.00014 0.00002 1.26432 D6 -0.84919 0.00000 -0.00012 0.00019 0.00007 -0.84912 D7 -2.95024 0.00000 -0.00011 0.00020 0.00009 -2.95015 D8 0.00499 0.00000 0.00002 0.00010 0.00013 0.00512 D9 3.08686 0.00000 -0.00004 0.00005 0.00001 3.08687 D10 -0.00600 0.00000 -0.00002 -0.00008 -0.00010 -0.00611 D11 -3.14012 0.00000 -0.00003 -0.00004 -0.00007 -3.14019 D12 -3.08154 0.00000 0.00004 -0.00002 0.00002 -3.08151 D13 0.06754 0.00000 0.00003 0.00002 0.00005 0.06759 D14 -1.58277 0.00000 -0.00011 0.00030 0.00019 -1.58258 D15 2.55879 0.00000 -0.00012 0.00030 0.00018 2.55897 D16 0.51510 0.00000 -0.00013 0.00029 0.00017 0.51526 D17 1.48616 0.00000 -0.00018 0.00023 0.00005 1.48621 D18 -0.65547 0.00000 -0.00019 0.00023 0.00004 -0.65543 D19 -2.69916 0.00000 -0.00020 0.00023 0.00003 -2.69913 D20 -0.00255 0.00000 -0.00002 -0.00009 -0.00011 -0.00266 D21 3.13205 0.00000 -0.00002 -0.00004 -0.00005 3.13200 D22 -0.00088 0.00000 0.00000 0.00005 0.00005 -0.00082 D23 -3.13535 0.00000 0.00000 -0.00001 -0.00001 -3.13536 D24 0.00408 0.00000 0.00001 0.00002 0.00003 0.00412 D25 3.13785 0.00000 0.00002 -0.00002 0.00000 3.13785 D26 -0.00846 0.00000 -0.00002 -0.00010 -0.00012 -0.00858 D27 -3.13566 0.00000 0.00001 -0.00016 -0.00015 -3.13582 D28 0.01518 0.00000 0.00001 -0.00004 -0.00003 0.01515 D29 -3.13630 0.00000 0.00001 -0.00001 0.00000 -3.13630 D30 0.95279 0.00000 -0.00020 -0.00010 -0.00030 0.95249 D31 3.07502 -0.00001 -0.00021 -0.00020 -0.00041 3.07461 D32 -1.09194 0.00000 -0.00020 -0.00012 -0.00031 -1.09225 D33 3.07691 0.00000 -0.00019 -0.00012 -0.00030 3.07661 D34 -1.08404 -0.00001 -0.00019 -0.00022 -0.00041 -1.08445 D35 1.03218 0.00000 -0.00018 -0.00013 -0.00031 1.03187 D36 -1.11118 0.00000 -0.00018 -0.00008 -0.00026 -1.11144 D37 1.01105 0.00000 -0.00018 -0.00019 -0.00037 1.01068 D38 3.12728 0.00000 -0.00017 -0.00010 -0.00027 3.12701 D39 -1.04240 0.00000 -0.00003 0.00016 0.00012 -1.04228 D40 1.08944 0.00000 -0.00006 0.00013 0.00007 1.08950 D41 -3.13067 0.00000 -0.00004 0.00015 0.00012 -3.13055 D42 3.12816 0.00001 -0.00004 0.00021 0.00017 3.12833 D43 -1.02319 0.00000 -0.00006 0.00018 0.00012 -1.02307 D44 1.03989 0.00000 -0.00004 0.00021 0.00017 1.04006 D45 1.02370 0.00000 -0.00005 0.00011 0.00006 1.02376 D46 -3.12765 -0.00001 -0.00008 0.00008 0.00000 -3.12765 D47 -1.06457 0.00000 -0.00006 0.00011 0.00005 -1.06452 D48 -0.02874 0.00000 0.00001 -0.00006 -0.00005 -0.02880 D49 -3.13849 0.00000 -0.00001 0.00002 0.00001 -3.13848 D50 2.04348 0.00000 0.00001 -0.00004 -0.00002 2.04346 D51 -1.06627 0.00000 0.00000 0.00004 0.00004 -1.06623 D52 -2.13107 0.00000 0.00002 0.00003 0.00005 -2.13102 D53 1.04237 0.00000 0.00001 0.00011 0.00011 1.04248 D54 1.00699 0.00000 -0.00007 0.00010 0.00003 1.00702 D55 3.10347 0.00000 -0.00009 0.00012 0.00003 3.10350 D56 -1.08922 0.00000 -0.00005 0.00008 0.00003 -1.08919 D57 -1.13164 0.00000 -0.00009 0.00018 0.00009 -1.13155 D58 0.96484 0.00000 -0.00011 0.00019 0.00009 0.96493 D59 3.05534 0.00000 -0.00007 0.00016 0.00009 3.05543 D60 3.08497 0.00000 -0.00008 0.00010 0.00002 3.08498 D61 -1.10174 0.00000 -0.00009 0.00011 0.00002 -1.10172 D62 0.98876 0.00000 -0.00006 0.00008 0.00002 0.98878 D63 2.37023 0.00000 0.00031 -0.00065 -0.00034 2.36989 D64 -0.78707 0.00000 0.00028 -0.00058 -0.00030 -0.78737 D65 -1.76398 0.00000 0.00030 -0.00069 -0.00039 -1.76437 D66 1.36190 0.00000 0.00027 -0.00062 -0.00035 1.36155 D67 0.31021 0.00000 0.00029 -0.00064 -0.00034 0.30987 D68 -2.84709 0.00000 0.00026 -0.00057 -0.00030 -2.84740 D69 -0.01476 0.00001 0.00001 0.00016 0.00016 -0.01460 D70 3.13756 0.00000 0.00001 0.00012 0.00013 3.13769 D71 3.10437 0.00000 0.00001 0.00004 0.00005 3.10443 D72 -0.02649 0.00000 0.00001 0.00001 0.00002 -0.02647 D73 2.83138 0.00000 -0.00014 0.00036 0.00022 2.83160 D74 -0.30799 0.00000 -0.00014 0.00034 0.00021 -0.30778 D75 -0.32143 0.00000 -0.00014 0.00039 0.00025 -0.32118 D76 2.82238 0.00000 -0.00013 0.00038 0.00024 2.82263 D77 3.13259 0.00000 -0.00001 0.00000 -0.00001 3.13258 D78 -0.02754 0.00000 -0.00002 0.00001 -0.00001 -0.02755 D79 -0.01121 0.00000 -0.00001 0.00001 0.00000 -0.01121 D80 3.11185 0.00000 -0.00003 0.00002 0.00000 3.11184 D81 -3.13624 0.00000 0.00001 0.00000 0.00001 -3.13623 D82 -0.00116 0.00000 0.00002 0.00000 0.00002 -0.00114 D83 0.00753 0.00000 0.00001 -0.00001 0.00000 0.00753 D84 -3.14058 0.00000 0.00002 -0.00001 0.00001 -3.14057 D85 0.00729 0.00000 0.00000 -0.00001 -0.00001 0.00729 D86 3.13921 0.00000 0.00000 0.00000 0.00000 3.13921 D87 -3.11602 0.00000 0.00002 -0.00002 0.00000 -3.11602 D88 0.01590 0.00000 0.00001 -0.00001 0.00000 0.01590 D89 3.13796 0.00000 0.00001 0.00000 0.00001 3.13796 D90 0.00039 0.00000 0.00001 0.00000 0.00001 0.00040 D91 0.00602 0.00000 0.00002 -0.00001 0.00001 0.00602 D92 -3.13155 0.00000 0.00001 -0.00001 0.00001 -3.13154 D93 -3.14157 0.00000 -0.00001 0.00001 -0.00001 -3.14158 D94 0.00318 0.00000 -0.00001 0.00001 0.00000 0.00318 D95 -0.00401 0.00000 -0.00001 0.00000 -0.00001 -0.00401 D96 3.14075 0.00000 -0.00001 0.00000 -0.00001 3.14075 D97 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 D98 -3.13506 0.00000 -0.00001 0.00000 -0.00001 -3.13507 D99 3.13841 0.00000 0.00000 0.00000 0.00000 3.13841 D100 0.00336 0.00000 -0.00001 0.00000 -0.00001 0.00335 D101 -3.10969 0.00000 -0.00001 0.00006 0.00005 -3.10964 D102 0.02720 0.00000 -0.00003 0.00006 0.00002 0.02722 D103 0.00177 0.00000 0.00000 -0.00001 -0.00001 0.00176 D104 3.13866 0.00000 -0.00002 -0.00002 -0.00004 3.13862 D105 -0.02216 0.00000 0.00002 0.00001 0.00003 -0.02213 D106 3.10876 0.00000 0.00000 -0.00006 -0.00006 3.10870 D107 -3.13286 0.00000 0.00001 0.00008 0.00009 -3.13277 D108 -0.00194 0.00000 -0.00001 0.00001 0.00000 -0.00194 D109 3.13917 0.00000 0.00000 -0.00001 -0.00001 3.13916 D110 -0.00045 0.00000 0.00001 0.00001 0.00002 -0.00044 D111 0.00232 0.00000 0.00002 -0.00001 0.00002 0.00234 D112 -3.13731 0.00000 0.00004 0.00001 0.00005 -3.13726 D113 -3.14042 0.00000 -0.00001 0.00001 0.00001 -3.14042 D114 0.00061 0.00000 0.00000 0.00001 0.00001 0.00062 D115 -0.00080 0.00000 -0.00002 0.00000 -0.00002 -0.00083 D116 3.14023 0.00000 -0.00001 -0.00001 -0.00002 3.14021 D117 0.00067 0.00000 0.00001 0.00001 0.00002 0.00068 D118 3.14115 0.00000 0.00001 -0.00002 -0.00001 3.14114 D119 -3.14036 0.00000 0.00000 0.00001 0.00001 -3.14035 D120 0.00012 0.00000 0.00000 -0.00001 -0.00001 0.00011 D121 3.13182 0.00000 -0.00001 -0.00008 -0.00009 3.13173 D122 0.00072 0.00000 0.00001 -0.00001 -0.00001 0.00072 D123 -0.00868 0.00000 -0.00001 -0.00005 -0.00007 -0.00875 D124 -3.13978 0.00000 0.00000 0.00002 0.00002 -3.13976 Item Value Threshold Converged? Maximum Force 0.000019 0.000002 NO RMS Force 0.000004 0.000001 NO Maximum Displacement 0.001937 0.000006 NO RMS Displacement 0.000342 0.000004 NO Predicted change in Energy=-1.743948D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.993003 7.927312 6.677088 2 9 0 -2.007025 10.812463 2.835617 3 9 0 2.411978 9.469405 -0.000158 4 8 0 1.072867 8.393343 4.471092 5 7 0 1.117307 11.169486 5.084582 6 7 0 2.151726 10.906137 5.914926 7 7 0 2.699792 12.550775 4.463019 8 7 0 -0.511389 7.358217 6.486146 9 7 0 3.789990 4.282351 11.978601 10 6 0 3.071525 11.759023 5.503699 11 6 0 1.464231 12.145296 4.227692 12 6 0 -0.104933 10.396070 5.145279 13 6 0 -0.064566 9.168968 4.193352 14 6 0 -1.365288 8.319404 4.372070 15 6 0 -1.373866 7.104226 3.433411 16 6 0 -1.499448 7.859235 5.800263 17 6 0 -2.209290 7.235433 8.040416 18 6 0 -0.890941 7.007053 7.765225 19 6 0 2.998011 4.744617 11.268420 20 6 0 0.109733 6.429036 8.681315 21 6 0 -0.108202 6.398859 10.064170 22 6 0 0.833055 5.844109 10.916336 23 6 0 2.017630 5.316432 10.389583 24 6 0 2.251256 5.348839 9.010463 25 6 0 1.300534 5.902415 8.167244 26 6 0 0.062379 9.652370 2.751285 27 6 0 1.187889 9.325412 1.997063 28 6 0 1.313212 9.799670 0.701509 29 6 0 0.352935 10.600326 0.105773 30 6 0 -0.775595 10.932674 0.846829 31 6 0 -0.899297 10.457802 2.141241 32 1 0 4.042548 11.816223 5.974923 33 1 0 0.794847 12.524849 3.469211 34 1 0 0.904526 7.946448 5.320303 35 1 0 -2.219879 8.957010 4.135778 36 1 0 -2.757797 7.021705 8.945614 37 1 0 -1.011291 6.826183 10.485767 38 1 0 0.658591 5.826216 11.985913 39 1 0 3.169886 4.940156 8.605359 40 1 0 1.475228 5.923823 7.098064 41 1 0 1.961160 8.705328 2.430059 42 1 0 0.485470 10.953895 -0.909444 43 1 0 -1.558874 11.556015 0.432531 44 1 0 -0.946161 11.045199 4.900608 45 1 0 -0.210494 10.061333 6.177554 46 1 0 -0.494684 6.482307 3.614495 47 1 0 -2.270471 6.502869 3.599816 48 1 0 -1.365172 7.426690 2.389856 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.904401 0.000000 3 F 8.727971 5.419687 0.000000 4 O 4.649183 4.244132 4.789907 0.000000 5 N 5.471966 3.866104 5.515526 2.843469 0.000000 6 N 5.993540 5.175532 6.092631 3.092366 1.352348 7 N 7.660707 5.274874 5.431172 4.464437 2.190561 8 N 2.553182 5.243577 7.421275 2.764379 4.375249 9 N 9.348838 12.642860 13.126123 8.980294 10.104621 10 C 7.268930 5.814319 5.997482 4.048297 2.083790 11 C 6.607409 3.970382 5.092477 3.780154 1.344180 12 C 4.096603 3.020907 5.802505 2.419226 1.447663 13 C 4.035641 2.884037 4.879453 1.404453 2.488612 14 C 2.848912 2.997975 5.891232 2.441285 3.846286 15 C 3.717595 3.809103 5.631703 2.953829 5.045656 16 C 1.733252 4.215248 7.178912 2.944278 4.279879 17 C 1.718013 6.318702 9.539265 4.985317 5.939695 18 C 2.539603 6.326755 8.790542 4.077947 5.342729 19 C 8.191589 11.531752 12.233066 7.951292 9.113498 20 C 3.986067 7.607055 9.482202 4.744692 6.035194 21 C 4.704314 8.679713 10.819901 6.054371 7.004074 22 C 6.078625 9.901950 11.610582 6.935219 7.902519 23 C 6.760603 10.171854 11.195955 6.737098 7.950589 24 C 6.292489 9.279702 9.909399 5.591376 7.111843 25 C 4.975463 7.967105 8.981380 4.462969 6.105605 26 C 5.265274 2.373891 3.622779 2.358808 2.976371 27 C 6.429399 3.622426 2.346916 2.646282 3.596994 28 C 7.599787 4.074818 1.344878 4.030544 4.596314 29 C 7.843627 3.614756 2.351565 4.944198 5.069195 30 C 6.923946 2.342253 3.608207 4.795863 4.647334 31 C 5.600079 1.354622 4.065349 3.685056 3.638192 32 H 8.069426 6.889129 6.623285 4.774580 3.125381 33 H 6.765768 3.344277 4.897690 4.260329 2.133169 34 H 4.126980 4.781719 5.735775 0.974275 3.238644 35 H 2.848905 2.275616 6.230779 3.357430 4.114862 36 H 2.453906 7.229493 10.618128 6.047869 6.864990 37 H 4.432347 8.683704 11.342839 6.555609 7.250380 38 H 6.777342 10.756212 12.649628 7.952000 8.740099 39 H 7.114951 9.724933 9.754150 5.780497 7.444024 40 H 4.914904 7.361613 7.989581 3.627865 5.630204 41 H 6.571628 4.511207 2.587084 2.247714 3.718959 42 H 8.877806 4.500890 2.596525 5.987623 6.031089 43 H 7.363335 2.555099 4.506531 5.765287 5.380793 44 H 4.131181 2.333192 6.146359 3.360551 2.075378 45 H 3.542024 3.867850 6.737348 2.709468 2.045885 46 H 4.208220 4.652319 5.516988 2.615919 5.170040 47 H 3.467087 4.384747 6.609499 3.938391 5.954736 48 H 4.613114 3.474786 4.914439 3.348133 5.237630 6 7 8 9 10 6 N 0.000000 7 N 2.261249 0.000000 8 N 4.472830 6.431749 0.000000 9 N 9.128341 11.226724 7.624295 0.000000 10 C 1.320058 1.359439 5.759303 9.916711 0.000000 11 C 2.203389 1.321516 5.649762 11.283246 2.088252 12 C 2.438244 3.602043 3.345397 9.962041 3.475052 13 C 3.300534 4.376188 2.955566 9.967283 4.273226 14 C 4.630440 5.868360 2.474336 10.036633 5.726855 15 C 5.748238 6.878930 3.182383 10.375387 6.761266 16 C 4.756872 6.436799 1.302964 8.885050 6.015820 17 C 6.083604 8.071538 2.305146 7.760241 7.401676 18 C 5.280557 7.384496 1.379645 6.862044 6.587629 19 C 8.206121 10.360431 6.482048 1.159861 9.079609 20 C 5.645093 7.872618 2.463319 5.387452 6.875915 21 C 6.529859 8.780877 3.726283 4.831206 7.722688 22 C 7.237204 9.492596 4.871000 3.508697 8.324277 23 C 7.161378 9.376845 5.079532 2.595296 8.154111 24 C 6.362061 8.529263 4.247586 3.509265 7.352597 25 C 5.552900 7.738210 2.868539 4.832022 6.673135 26 C 3.993235 4.276299 4.420581 11.308207 4.590068 27 C 4.333282 4.332409 5.187414 11.481920 4.665517 28 C 5.395100 4.862113 6.538492 12.796407 5.476474 29 C 6.088960 5.319547 7.208847 13.881433 6.153935 30 C 5.852822 5.270047 6.681949 13.747280 6.096690 31 C 4.873443 4.767036 5.351271 12.525943 5.363462 32 H 2.099301 2.151375 6.393239 9.636761 1.080837 33 H 3.231543 2.148754 6.123906 12.219630 3.147840 34 H 3.266320 5.015750 1.926141 8.129234 4.389219 35 H 5.106407 6.101262 3.316521 10.930729 6.141779 36 H 6.955379 8.969368 3.347920 7.718587 8.262563 37 H 6.895164 9.100362 4.065702 5.634885 8.113155 38 H 8.055553 10.294666 5.827806 3.491308 9.112604 39 H 6.623293 8.677643 4.887726 3.492277 7.491789 40 H 5.165358 7.235988 2.525585 5.645546 6.256175 41 H 4.126037 4.412026 4.937615 10.680917 4.472721 42 H 7.025006 6.026326 8.283560 14.883919 6.961632 43 H 6.651883 5.947320 7.440765 14.657021 6.870121 44 H 3.262680 3.968781 4.036928 10.874981 4.124932 45 H 2.522449 4.196036 2.737262 9.113322 3.756046 46 H 5.644975 6.910208 3.002311 9.651762 6.643092 47 H 6.656150 7.875646 3.486673 10.576574 7.732325 48 H 6.074639 6.861354 4.184880 11.331663 6.938977 11 12 13 14 15 11 C 0.000000 12 C 2.522703 0.000000 13 C 3.346181 1.553568 0.000000 14 C 4.760721 2.549292 1.563834 0.000000 15 C 5.839354 3.921341 2.560261 1.535517 0.000000 16 C 5.443040 2.968031 2.521200 1.506483 2.487528 17 C 7.220691 4.774910 4.810229 3.917154 4.683977 18 C 6.668022 4.355153 4.256178 3.668892 4.359733 19 C 10.329297 8.891571 8.888805 8.909384 9.277307 20 C 7.371909 5.318551 5.261123 4.931407 5.495220 21 C 8.340177 6.338233 6.491680 6.137488 6.787224 22 C 9.210934 7.409809 7.553736 7.333977 7.902693 23 C 9.214583 7.603336 7.587546 7.528110 7.942719 24 C 8.347822 6.779809 6.569701 6.589259 6.879419 25 C 7.383795 5.594688 5.322188 5.229894 5.568298 26 C 3.218640 2.512427 1.526221 2.538105 3.003520 27 C 3.606081 3.567767 2.533141 3.629246 3.682302 28 C 4.237775 4.702544 3.806445 4.778971 4.684986 29 C 4.540058 5.064384 4.351022 5.133827 5.126181 30 C 4.232907 4.383424 3.849083 4.427668 4.658900 31 C 3.575916 3.107904 2.563012 3.125139 3.625105 32 H 3.131904 4.461696 5.200994 6.636382 7.615755 33 H 1.080476 2.854909 3.539054 4.813221 5.838471 34 H 4.374630 2.655237 1.924503 2.488031 3.075836 35 H 4.873015 2.750088 2.166476 1.092109 2.154499 36 H 8.144660 5.732937 5.869261 4.953827 5.683876 37 H 8.578151 6.487402 6.780812 6.303357 7.067142 38 H 10.038417 8.262010 8.510050 8.263333 8.883101 39 H 8.601585 7.243175 6.914502 7.064549 7.216504 40 H 6.851706 5.129451 4.619446 4.608512 4.789611 41 H 3.913030 3.807856 2.725386 3.871124 3.833098 42 H 5.363541 6.108962 5.433878 6.185486 6.094051 43 H 4.887705 5.066499 4.698375 5.102264 5.371958 44 H 2.733682 1.090366 2.190357 2.808020 4.226921 45 H 3.309013 1.090313 2.180520 2.761818 4.198599 46 H 6.023520 4.220515 2.781766 2.169515 1.092033 47 H 6.795528 4.715403 3.510895 2.171528 1.092347 48 H 5.800724 4.242378 2.824837 2.173962 1.092276 16 17 18 19 20 16 C 0.000000 17 C 2.431314 0.000000 18 C 2.226560 1.365990 0.000000 19 C 7.734903 6.613634 5.702188 0.000000 20 C 3.596581 2.537498 1.474678 4.227591 0.000000 21 C 4.716902 3.034799 2.503543 3.719583 1.400248 22 C 5.972898 4.411639 3.775461 2.453544 2.420879 23 C 6.316450 5.202692 4.266760 1.435435 2.792157 24 C 5.538524 4.939301 3.764797 2.453792 2.421009 25 C 4.155916 3.756579 2.486847 3.720110 1.399859 26 C 3.866640 6.243154 5.748575 10.258926 6.749621 27 C 4.882191 7.240922 6.555000 10.498490 7.364146 28 C 6.137886 8.534805 7.909051 11.834345 8.745675 29 C 6.585751 8.991444 8.551377 12.879846 9.539325 30 C 5.874224 8.214182 7.955377 12.694161 9.079964 31 C 4.527822 6.848358 6.598252 11.451414 7.747365 32 H 6.811899 8.020933 7.118469 8.894930 7.198150 33 H 5.697854 7.609118 7.193308 11.234483 8.049493 34 H 2.452969 4.195284 3.175502 7.072093 3.772352 35 H 2.120058 4.267335 4.329122 9.790058 5.699093 36 H 3.489717 1.079779 2.208774 6.611345 2.940041 37 H 4.822804 2.753621 2.729202 4.584753 2.161126 38 H 6.859487 5.077162 4.648616 2.675358 3.403675 39 H 6.179989 5.875626 4.633379 2.675756 3.403978 40 H 3.778730 4.022937 2.686494 4.593611 2.150930 41 H 4.904076 7.143483 6.283519 9.740581 6.905613 42 H 7.650946 10.059258 9.629223 13.898502 10.611229 43 H 6.517842 8.773277 8.654917 13.585906 9.854573 44 H 3.356467 5.095901 4.951333 9.787893 6.059506 45 H 2.579338 3.930795 3.508893 8.029875 4.423228 46 H 2.771834 4.805814 4.202492 8.590754 5.103021 47 H 2.697438 4.501035 4.416779 9.468677 5.611814 48 H 3.440349 5.716463 5.412540 10.249867 6.538587 21 22 23 24 25 21 C 0.000000 22 C 1.385605 0.000000 23 C 2.407635 1.399689 0.000000 24 C 2.789244 2.426713 1.399143 0.000000 25 C 2.414399 2.789165 2.407570 1.386123 0.000000 26 C 8.005793 9.042392 8.998164 7.904990 6.702821 27 C 8.678870 9.581170 9.337815 8.132138 7.056964 28 C 10.062075 10.964475 10.698336 9.472515 8.421755 29 C 10.818255 11.820338 11.681074 10.510720 9.378466 30 C 10.293701 11.396326 11.419652 10.343402 9.121529 31 C 8.937206 10.064269 10.147773 9.122154 7.867879 32 H 7.956035 8.389550 8.113988 7.365479 6.877357 33 H 9.046366 10.004670 10.067175 9.182686 8.135346 34 H 5.091653 5.978338 5.818383 4.709409 3.527034 35 H 6.793317 8.061423 8.385725 7.534753 6.162514 36 H 2.942696 4.262007 5.272353 5.281410 4.281205 37 H 1.084398 2.133418 3.385700 3.873406 3.401974 38 H 2.146855 1.083860 2.157577 3.408486 3.873000 39 H 3.873216 3.408595 2.157019 1.083980 2.147642 40 H 3.395688 3.872718 3.390755 2.142451 1.083569 41 H 8.239036 9.026411 8.651117 7.392692 6.419349 42 H 11.896260 12.887195 12.719925 11.529926 10.419599 43 H 11.021306 12.176098 12.282779 11.252868 9.998260 44 H 6.996644 8.148983 8.469455 7.717700 6.493595 45 H 5.341345 6.428843 6.724567 6.024382 4.851666 46 H 6.461783 7.448965 7.319344 6.159660 4.928144 47 H 6.817191 7.974792 8.117658 7.145131 5.828724 48 H 7.844202 8.946375 8.938242 7.824861 6.542753 26 27 28 29 30 26 C 0.000000 27 C 1.393745 0.000000 28 C 2.405798 1.385311 0.000000 29 C 2.825204 2.428895 1.384949 0.000000 30 C 2.443017 2.785965 2.380742 1.390395 0.000000 31 C 1.394882 2.378958 2.720508 2.394061 1.384308 32 H 5.560201 5.493322 6.270937 7.038364 7.091721 33 H 3.050091 3.543741 3.918607 3.900229 3.446476 34 H 3.196754 3.609122 4.993467 5.876958 5.634920 35 H 2.758450 4.040137 4.998701 5.055769 4.099560 36 H 7.296814 8.316121 9.604971 10.031249 9.209513 37 H 8.304355 9.118149 10.486975 11.128771 10.479883 38 H 10.013655 10.597248 11.981429 12.807157 12.337423 39 H 8.132142 8.174861 9.462185 10.593191 10.567492 40 H 5.898533 6.137881 7.480933 8.486540 8.320621 41 H 2.146030 1.081637 2.145998 3.402897 3.867495 42 H 3.908184 3.404868 2.147687 1.083163 2.162227 43 H 3.410124 3.868857 3.377273 2.162204 1.083385 44 H 2.752583 3.992795 4.928341 4.987585 4.058926 45 H 3.461362 4.469179 5.690098 6.121641 5.430949 46 H 3.332379 3.678367 4.770626 5.476100 5.248300 47 H 4.010181 4.742976 5.666733 5.989971 5.425567 48 H 2.668742 3.205861 3.956676 4.270935 3.875624 31 32 33 34 35 31 C 0.000000 32 H 6.400332 0.000000 33 H 2.984344 4.162728 0.000000 34 H 4.434762 5.025024 4.939668 0.000000 35 H 2.823914 7.125696 4.718300 3.490880 0.000000 36 H 7.846035 8.834993 8.537966 5.235517 5.212416 37 H 9.101226 8.413649 9.217862 5.622043 6.806135 38 H 10.990731 9.135828 10.836257 6.999016 8.928163 39 H 9.422711 7.413570 9.463001 4.996122 8.072289 40 H 7.124986 6.524795 7.563401 2.752662 5.623983 41 H 3.367016 5.155182 4.126605 3.169524 4.522600 42 H 3.386793 7.796853 4.662213 6.930374 6.063062 43 H 2.135604 7.884272 3.962331 6.556495 4.572285 44 H 2.821584 5.160993 2.696177 3.633654 2.562782 45 H 4.113813 4.605329 3.796675 2.539859 3.070181 46 H 4.258961 7.389773 6.180316 2.647882 3.061403 47 H 4.432726 8.586447 6.758511 3.889036 2.512493 48 H 3.076766 7.833526 5.641091 3.742886 2.473994 36 37 38 39 40 36 H 0.000000 37 H 2.336790 0.000000 38 H 4.726978 2.457413 0.000000 39 H 6.291744 4.957345 4.303470 0.000000 40 H 4.747345 4.298088 4.956561 2.472125 0.000000 41 H 8.219221 8.789828 10.064806 7.332930 5.455563 42 H 11.095181 12.211843 13.878519 11.571629 9.507966 43 H 9.719566 11.123790 13.085427 11.529348 9.238869 44 H 5.986034 6.999881 8.945086 8.242485 6.076218 45 H 4.836346 5.446849 7.240757 6.599064 4.561577 46 H 5.816653 6.899240 8.475915 6.380911 4.040756 47 H 5.392979 7.007595 8.908641 7.556124 5.157838 48 H 6.714267 8.125861 9.936873 8.085918 5.700325 41 42 43 44 45 41 H 0.000000 42 H 4.287889 0.000000 43 H 4.950472 2.518489 0.000000 44 H 4.475614 5.984530 4.538729 0.000000 45 H 4.538563 7.176808 6.087487 1.771945 0.000000 46 H 3.517937 6.435978 6.082755 4.762132 4.411288 47 H 4.911808 6.909433 6.006026 4.906996 4.852927 48 H 3.563848 5.172178 4.573835 4.424144 4.756183 46 47 48 46 H 0.000000 47 H 1.775967 0.000000 48 H 1.774640 1.771163 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2319024 0.0729757 0.0655482 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.4735166951 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4310615052 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-13308.chk" B after Tr= -0.000187 0.000095 -0.000102 Rot= 1.000000 -0.000003 -0.000003 0.000003 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 8.22D-15 for 3642. Iteration 1 A*A^-1 deviation from orthogonality is 3.30D-15 for 1331 711. Iteration 1 A^-1*A deviation from unit magnitude is 7.99D-15 for 3642. Iteration 1 A^-1*A deviation from orthogonality is 2.25D-15 for 2369 82. Error on total polarization charges = 0.01037 SCF Done: E(RwB97XD) = -1794.99735036 A.U. after 6 cycles NFock= 6 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 -0.000001448 0.000009354 0.000004614 2 9 0.000001684 -0.000001915 0.000000980 3 9 0.000001546 -0.000001487 -0.000003546 4 8 0.000004400 -0.000006606 0.000007901 5 7 0.000000745 0.000003538 -0.000005169 6 7 0.000003060 0.000001116 0.000012921 7 7 0.000002034 0.000001809 -0.000002698 8 7 -0.000009000 0.000004817 -0.000004387 9 7 -0.000003993 -0.000000760 -0.000005551 10 6 -0.000005528 -0.000010284 -0.000008352 11 6 0.000001527 -0.000003599 0.000002259 12 6 0.000004467 -0.000008260 -0.000002627 13 6 -0.000005440 0.000010545 -0.000004706 14 6 0.000001736 0.000002560 0.000003386 15 6 -0.000002659 0.000003542 0.000001144 16 6 0.000005338 -0.000010915 0.000001781 17 6 -0.000002474 -0.000003292 -0.000003256 18 6 0.000002248 0.000002138 0.000004257 19 6 0.000005596 -0.000006191 0.000003446 20 6 -0.000000450 0.000000609 0.000000097 21 6 0.000001738 -0.000002414 -0.000000477 22 6 -0.000001000 0.000000231 -0.000004052 23 6 -0.000001001 -0.000000874 -0.000001636 24 6 -0.000004064 -0.000000019 -0.000002162 25 6 0.000002170 -0.000001627 -0.000000072 26 6 0.000000195 0.000003187 0.000002935 27 6 0.000003693 -0.000002099 -0.000003137 28 6 -0.000007740 0.000000896 0.000006047 29 6 0.000000678 0.000001335 -0.000003437 30 6 0.000001972 0.000000209 0.000000088 31 6 -0.000001917 0.000005522 0.000004415 32 1 0.000001830 -0.000001842 -0.000001537 33 1 0.000002251 0.000001821 0.000000071 34 1 0.000006382 -0.000000640 -0.000001882 35 1 -0.000003334 0.000003524 0.000000877 36 1 0.000000798 0.000001347 0.000001086 37 1 0.000000796 0.000000216 0.000001809 38 1 0.000000491 -0.000001024 0.000000469 39 1 -0.000000178 -0.000002573 -0.000002090 40 1 -0.000000282 -0.000000696 -0.000000956 41 1 -0.000001965 0.000000843 -0.000001342 42 1 -0.000001504 0.000000672 0.000000986 43 1 -0.000001052 0.000002047 0.000001235 44 1 0.000001894 0.000002441 -0.000000105 45 1 0.000002482 0.000000707 0.000001319 46 1 -0.000002769 0.000001386 -0.000000128 47 1 -0.000002367 0.000000876 0.000000338 48 1 -0.000001589 -0.000000170 -0.000001158 ------------------------------------------------------------------- Cartesian Forces: Max 0.000012921 RMS 0.000003648 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000014403 RMS 0.000002418 Search for a local minimum. Step number 13 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 DE= -1.14D-08 DEPred=-1.74D-08 R= 6.51D-01 Trust test= 6.51D-01 RLast= 1.59D-03 DXMaxT set to 6.31D-02 ITU= 0 0 -1 0 1 -1 1 1 1 0 -1 0 0 Eigenvalues --- 0.00212 0.00296 0.00351 0.00752 0.00895 Eigenvalues --- 0.01022 0.01116 0.01297 0.01542 0.01635 Eigenvalues --- 0.01798 0.01872 0.02053 0.02103 0.02113 Eigenvalues --- 0.02156 0.02163 0.02190 0.02192 0.02198 Eigenvalues --- 0.02205 0.02217 0.02222 0.02225 0.02243 Eigenvalues --- 0.02252 0.02263 0.02274 0.02278 0.02370 Eigenvalues --- 0.02403 0.02463 0.02532 0.02583 0.03037 Eigenvalues --- 0.04298 0.04581 0.04813 0.05092 0.05381 Eigenvalues --- 0.05552 0.05617 0.05922 0.06007 0.06542 Eigenvalues --- 0.06925 0.08396 0.08460 0.09478 0.12681 Eigenvalues --- 0.15606 0.15719 0.15906 0.15968 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16001 0.16004 Eigenvalues --- 0.16005 0.16025 0.16152 0.16891 0.17684 Eigenvalues --- 0.18773 0.19236 0.20627 0.22022 0.22275 Eigenvalues --- 0.22563 0.22880 0.23318 0.23380 0.23705 Eigenvalues --- 0.23917 0.24591 0.24639 0.24963 0.24972 Eigenvalues --- 0.25012 0.25079 0.25313 0.25677 0.25916 Eigenvalues --- 0.27324 0.27572 0.28858 0.29779 0.30156 Eigenvalues --- 0.31084 0.32792 0.34223 0.34510 0.34581 Eigenvalues --- 0.34601 0.34617 0.34833 0.35058 0.35288 Eigenvalues --- 0.35396 0.35503 0.35550 0.35560 0.35570 Eigenvalues --- 0.35608 0.35812 0.35891 0.36054 0.36457 Eigenvalues --- 0.38682 0.39836 0.40384 0.42016 0.42592 Eigenvalues --- 0.43127 0.43616 0.45602 0.45838 0.46646 Eigenvalues --- 0.46792 0.46852 0.46988 0.47127 0.47612 Eigenvalues --- 0.47826 0.48225 0.49405 0.50393 0.52228 Eigenvalues --- 0.52897 0.53572 0.54050 0.56180 0.59768 Eigenvalues --- 0.64239 0.66641 1.28007 En-DIIS/RFO-DIIS IScMMF= 0 using points: 13 12 11 10 9 RFO step: Lambda=-3.27551268D-09. DidBck=T Rises=F RFO-DIIS coefs: 0.77518 0.28887 -0.02699 -0.04878 0.01171 Iteration 1 RMS(Cart)= 0.00022980 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 3.27537 0.00000 0.00000 0.00002 0.00001 3.27539 R2 3.24657 0.00000 0.00000 -0.00001 0.00000 3.24657 R3 2.55987 0.00000 0.00000 0.00000 0.00000 2.55986 R4 2.54145 0.00000 0.00000 0.00001 0.00001 2.54146 R5 2.65403 0.00001 0.00000 0.00001 0.00002 2.65405 R6 1.84111 0.00000 0.00001 -0.00002 -0.00002 1.84110 R7 2.55557 0.00000 0.00000 0.00001 0.00001 2.55558 R8 2.54013 0.00000 0.00000 0.00000 0.00000 2.54013 R9 2.73569 -0.00001 0.00000 -0.00001 -0.00001 2.73568 R10 2.49455 0.00000 0.00000 -0.00001 -0.00001 2.49454 R11 2.56897 0.00000 0.00000 0.00000 0.00000 2.56897 R12 2.49730 0.00000 0.00000 -0.00001 -0.00001 2.49730 R13 2.46224 -0.00001 0.00000 -0.00002 -0.00002 2.46223 R14 2.60715 0.00000 0.00000 0.00000 0.00000 2.60715 R15 2.19182 -0.00001 0.00000 -0.00001 -0.00001 2.19181 R16 2.04249 0.00000 0.00000 0.00000 0.00000 2.04248 R17 2.04180 0.00000 0.00000 0.00000 0.00000 2.04181 R18 2.93582 -0.00001 0.00001 -0.00003 -0.00003 2.93579 R19 2.06049 0.00000 0.00000 0.00001 0.00001 2.06050 R20 2.06039 0.00000 0.00000 0.00000 0.00000 2.06040 R21 2.95522 0.00000 0.00001 0.00000 0.00001 2.95522 R22 2.88414 0.00000 0.00001 -0.00002 -0.00002 2.88412 R23 2.90171 0.00000 0.00001 -0.00002 -0.00001 2.90169 R24 2.84684 0.00000 0.00000 -0.00001 -0.00001 2.84683 R25 2.06379 0.00000 0.00000 0.00001 0.00001 2.06380 R26 2.06364 0.00000 0.00000 -0.00001 -0.00001 2.06364 R27 2.06424 0.00000 0.00000 0.00001 0.00001 2.06424 R28 2.06410 0.00000 0.00000 0.00000 0.00000 2.06410 R29 2.58135 0.00000 0.00000 0.00000 0.00000 2.58135 R30 2.04049 0.00000 0.00000 0.00000 0.00000 2.04049 R31 2.78674 0.00000 0.00000 -0.00001 0.00000 2.78673 R32 2.71258 0.00000 0.00000 0.00001 0.00001 2.71259 R33 2.64609 0.00000 0.00000 -0.00001 -0.00001 2.64608 R34 2.64535 0.00000 0.00000 -0.00001 0.00000 2.64534 R35 2.61841 0.00000 0.00000 0.00000 0.00000 2.61841 R36 2.04921 0.00000 0.00000 0.00000 0.00000 2.04922 R37 2.64503 0.00000 0.00000 -0.00001 -0.00001 2.64502 R38 2.04820 0.00000 0.00000 0.00000 0.00000 2.04820 R39 2.64400 0.00000 0.00000 0.00000 0.00000 2.64399 R40 2.61939 0.00000 0.00000 0.00000 0.00000 2.61939 R41 2.04842 0.00000 0.00000 0.00000 0.00000 2.04843 R42 2.04765 0.00000 0.00000 0.00000 0.00000 2.04765 R43 2.63380 0.00000 0.00000 0.00001 0.00001 2.63380 R44 2.63594 0.00000 0.00000 0.00000 0.00000 2.63594 R45 2.61786 0.00000 0.00000 -0.00001 -0.00001 2.61785 R46 2.04400 0.00000 0.00000 -0.00001 0.00000 2.04399 R47 2.61717 0.00000 0.00000 0.00000 0.00000 2.61717 R48 2.62747 0.00000 0.00000 0.00000 0.00000 2.62746 R49 2.04688 0.00000 0.00000 0.00000 0.00000 2.04688 R50 2.61596 0.00000 0.00000 0.00001 0.00000 2.61597 R51 2.04730 0.00000 0.00000 0.00000 0.00000 2.04730 A1 1.56333 0.00000 0.00000 0.00000 0.00000 1.56333 A2 1.86059 0.00001 0.00001 0.00003 0.00004 1.86063 A3 1.91279 0.00000 0.00000 0.00001 0.00001 1.91280 A4 2.11299 0.00000 0.00000 -0.00001 -0.00001 2.11298 A5 2.25554 0.00000 0.00000 -0.00001 -0.00001 2.25553 A6 1.78839 -0.00001 0.00001 -0.00003 -0.00002 1.78837 A7 1.78573 0.00000 0.00000 -0.00001 -0.00001 1.78572 A8 1.95766 0.00000 0.00000 0.00000 0.00000 1.95766 A9 2.00892 0.00001 -0.00001 0.00003 0.00002 2.00894 A10 2.12277 0.00000 0.00000 0.00000 0.00000 2.12277 A11 2.15148 0.00000 0.00001 -0.00003 -0.00002 2.15146 A12 1.92893 0.00000 0.00000 0.00000 0.00000 1.92893 A13 2.14435 0.00000 0.00000 0.00001 0.00001 2.14436 A14 2.20987 0.00000 0.00001 -0.00001 -0.00001 2.20986 A15 1.95450 -0.00001 -0.00001 -0.00001 -0.00001 1.95449 A16 1.90066 0.00000 0.00000 -0.00003 -0.00003 1.90063 A17 1.86028 0.00000 0.00001 -0.00001 0.00000 1.86028 A18 1.93134 0.00000 0.00000 -0.00001 -0.00001 1.93133 A19 1.91786 0.00000 0.00001 0.00002 0.00002 1.91789 A20 1.89708 0.00000 -0.00001 0.00003 0.00002 1.89710 A21 1.91355 0.00000 0.00000 0.00001 0.00001 1.91356 A22 1.92943 0.00000 0.00002 -0.00001 0.00001 1.92944 A23 1.86963 0.00000 0.00001 -0.00001 0.00000 1.86963 A24 1.91501 0.00000 0.00000 0.00000 0.00000 1.91501 A25 1.90809 0.00000 -0.00002 0.00000 -0.00002 1.90808 A26 1.92754 0.00000 -0.00001 0.00001 0.00000 1.92755 A27 1.94412 0.00000 0.00000 0.00000 0.00000 1.94412 A28 1.92661 0.00001 0.00000 0.00002 0.00002 1.92664 A29 1.88490 0.00000 0.00000 -0.00001 -0.00001 1.88489 A30 1.91484 0.00000 0.00001 -0.00001 -0.00001 1.91484 A31 1.90223 0.00000 0.00000 0.00000 -0.00001 1.90222 A32 1.88996 0.00000 -0.00001 0.00001 0.00000 1.88996 A33 1.92286 0.00000 0.00000 0.00000 0.00000 1.92286 A34 1.92531 0.00000 0.00000 0.00000 0.00000 1.92531 A35 1.92875 0.00000 0.00000 0.00001 0.00001 1.92876 A36 1.89868 0.00000 0.00000 -0.00001 -0.00001 1.89867 A37 1.89668 0.00000 0.00000 -0.00001 -0.00001 1.89668 A38 1.89083 0.00000 0.00000 0.00000 0.00000 1.89083 A39 1.98477 0.00000 0.00000 0.00000 0.00000 1.98477 A40 2.14639 0.00000 0.00000 -0.00002 -0.00001 2.14638 A41 2.15193 0.00000 0.00000 0.00002 0.00002 2.15194 A42 1.92594 0.00000 0.00000 0.00000 0.00000 1.92594 A43 2.10974 0.00000 0.00000 0.00001 0.00000 2.10975 A44 2.24728 0.00000 0.00000 0.00000 0.00000 2.24728 A45 1.99296 0.00000 0.00000 0.00000 0.00000 1.99296 A46 2.08176 0.00000 0.00000 -0.00001 -0.00001 2.08175 A47 2.20842 0.00000 0.00000 0.00001 0.00001 2.20843 A48 2.11336 0.00000 0.00000 0.00001 0.00001 2.11337 A49 2.09043 0.00000 0.00000 -0.00001 0.00000 2.09042 A50 2.07940 0.00000 0.00000 0.00000 0.00000 2.07940 A51 2.10630 0.00000 0.00000 0.00000 0.00000 2.10630 A52 2.10027 0.00000 0.00000 0.00001 0.00001 2.10028 A53 2.07647 0.00000 0.00000 -0.00001 -0.00001 2.07646 A54 2.08794 0.00000 0.00000 0.00001 0.00001 2.08794 A55 2.09922 0.00000 0.00000 0.00000 0.00000 2.09922 A56 2.09599 0.00000 0.00000 -0.00001 0.00000 2.09599 A57 2.09184 0.00000 0.00000 0.00001 0.00001 2.09185 A58 2.09286 0.00000 0.00000 0.00001 0.00000 2.09286 A59 2.09848 0.00000 0.00000 -0.00001 -0.00001 2.09847 A60 2.08788 0.00000 0.00000 0.00001 0.00001 2.08788 A61 2.09572 0.00000 0.00000 -0.00001 0.00000 2.09571 A62 2.09958 0.00000 0.00000 0.00000 0.00000 2.09958 A63 2.10633 0.00000 0.00000 0.00000 0.00000 2.10633 A64 2.08526 0.00000 0.00000 0.00000 0.00000 2.08525 A65 2.09158 0.00000 0.00000 0.00000 0.00000 2.09158 A66 2.09922 0.00001 0.00000 0.00001 0.00001 2.09924 A67 2.13978 -0.00001 0.00000 -0.00001 -0.00002 2.13976 A68 2.04377 0.00000 0.00000 0.00000 0.00000 2.04377 A69 2.09304 0.00000 0.00000 -0.00001 -0.00001 2.09304 A70 2.08883 0.00000 0.00000 0.00001 0.00001 2.08884 A71 2.10130 0.00000 0.00000 0.00000 0.00000 2.10130 A72 2.06891 0.00000 0.00000 0.00000 0.00000 2.06891 A73 2.07605 0.00000 0.00000 -0.00001 -0.00001 2.07604 A74 2.13823 0.00000 0.00000 0.00001 0.00001 2.13824 A75 2.06202 0.00000 0.00000 -0.00001 -0.00001 2.06201 A76 2.10254 0.00000 0.00000 0.00001 0.00001 2.10255 A77 2.11863 0.00000 0.00000 0.00000 0.00000 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1.36150 D67 0.30987 0.00000 0.00000 -0.00018 -0.00018 0.30968 D68 -2.84740 0.00000 0.00001 -0.00007 -0.00006 -2.84746 D69 -0.01460 0.00000 -0.00007 -0.00001 -0.00008 -0.01468 D70 3.13769 0.00000 -0.00005 -0.00001 -0.00005 3.13764 D71 3.10443 0.00000 -0.00002 0.00003 0.00001 3.10444 D72 -0.02647 0.00000 0.00000 0.00004 0.00004 -0.02643 D73 2.83160 0.00000 -0.00001 0.00019 0.00018 2.83178 D74 -0.30778 0.00000 -0.00002 0.00020 0.00018 -0.30760 D75 -0.32118 0.00000 -0.00004 0.00018 0.00014 -0.32104 D76 2.82263 0.00000 -0.00004 0.00019 0.00015 2.82277 D77 3.13258 0.00000 0.00000 0.00000 0.00000 3.13258 D78 -0.02755 0.00000 0.00000 0.00000 0.00000 -0.02755 D79 -0.01121 0.00000 0.00000 -0.00001 0.00000 -0.01121 D80 3.11184 0.00000 0.00000 -0.00001 -0.00001 3.11184 D81 -3.13623 0.00000 0.00000 0.00000 0.00000 -3.13622 D82 -0.00114 0.00000 0.00000 0.00001 0.00001 -0.00113 D83 0.00753 0.00000 0.00000 0.00001 0.00001 0.00754 D84 -3.14057 0.00000 0.00000 0.00002 0.00001 -3.14055 D85 0.00729 0.00000 0.00000 0.00000 0.00000 0.00728 D86 3.13921 0.00000 0.00000 0.00000 0.00000 3.13921 D87 -3.11602 0.00000 0.00000 0.00000 0.00000 -3.11602 D88 0.01590 0.00000 0.00000 0.00000 0.00000 0.01591 D89 3.13796 0.00000 0.00000 0.00001 0.00000 3.13797 D90 0.00040 0.00000 0.00000 0.00001 0.00000 0.00040 D91 0.00602 0.00000 0.00000 0.00000 0.00000 0.00603 D92 -3.13154 0.00000 0.00000 0.00000 0.00000 -3.13154 D93 -3.14158 0.00000 0.00000 0.00000 0.00000 -3.14158 D94 0.00318 0.00000 0.00000 0.00000 0.00000 0.00318 D95 -0.00401 0.00000 0.00000 -0.00001 0.00000 -0.00402 D96 3.14075 0.00000 0.00000 0.00000 0.00000 3.14074 D97 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 D98 -3.13507 0.00000 0.00000 -0.00001 -0.00001 -3.13508 D99 3.13841 0.00000 0.00000 0.00000 0.00000 3.13841 D100 0.00335 0.00000 0.00000 -0.00001 -0.00001 0.00334 D101 -3.10964 0.00000 0.00000 0.00000 -0.00001 -3.10964 D102 0.02722 0.00000 0.00000 -0.00001 -0.00001 0.02721 D103 0.00176 0.00000 0.00000 -0.00001 -0.00001 0.00175 D104 3.13862 0.00000 0.00000 -0.00002 -0.00001 3.13861 D105 -0.02213 0.00000 -0.00002 0.00000 -0.00002 -0.02215 D106 3.10870 0.00000 0.00001 0.00000 0.00001 3.10871 D107 -3.13277 0.00000 -0.00002 0.00000 -0.00002 -3.13278 D108 -0.00194 0.00000 0.00001 0.00000 0.00001 -0.00193 D109 3.13916 0.00000 0.00000 0.00000 0.00001 3.13917 D110 -0.00044 0.00000 -0.00001 0.00001 0.00001 -0.00043 D111 0.00234 0.00000 0.00000 0.00001 0.00001 0.00235 D112 -3.13726 0.00000 -0.00001 0.00002 0.00001 -3.13724 D113 -3.14042 0.00000 0.00000 -0.00001 -0.00001 -3.14042 D114 0.00062 0.00000 0.00000 0.00001 0.00001 0.00063 D115 -0.00083 0.00000 0.00001 -0.00002 -0.00001 -0.00084 D116 3.14021 0.00000 0.00000 0.00000 0.00000 3.14021 D117 0.00068 0.00000 0.00000 0.00001 0.00001 0.00069 D118 3.14114 0.00000 0.00000 0.00002 0.00002 3.14116 D119 -3.14035 0.00000 0.00000 0.00000 0.00000 -3.14035 D120 0.00011 0.00000 0.00000 0.00000 0.00000 0.00011 D121 3.13173 0.00000 0.00002 -0.00001 0.00002 3.13175 D122 0.00072 0.00000 0.00000 0.00000 -0.00001 0.00071 D123 -0.00875 0.00000 0.00002 -0.00001 0.00001 -0.00874 D124 -3.13976 0.00000 -0.00001 -0.00001 -0.00001 -3.13978 Item Value Threshold Converged? Maximum Force 0.000014 0.000002 NO RMS Force 0.000002 0.000001 NO Maximum Displacement 0.001454 0.000006 NO RMS Displacement 0.000230 0.000004 NO Predicted change in Energy=-5.593652D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992915 7.927560 6.677192 2 9 0 -2.007014 10.812333 2.835692 3 9 0 2.412067 9.469546 -0.000086 4 8 0 1.072974 8.393362 4.471166 5 7 0 1.117267 11.169644 5.084415 6 7 0 2.151828 10.906464 5.914642 7 7 0 2.699563 12.550945 4.462410 8 7 0 -0.511376 7.358152 6.486218 9 7 0 3.789798 4.281968 11.978642 10 6 0 3.071518 11.759315 5.503107 11 6 0 1.463984 12.145375 4.227354 12 6 0 -0.104864 10.396081 5.145321 13 6 0 -0.064477 9.168977 4.193422 14 6 0 -1.365198 8.319407 4.372143 15 6 0 -1.373772 7.104233 3.433489 16 6 0 -1.499386 7.859232 5.800329 17 6 0 -2.209285 7.235546 8.040497 18 6 0 -0.890953 7.007058 7.765311 19 6 0 2.997861 4.744314 11.268471 20 6 0 0.109680 6.428965 8.681395 21 6 0 -0.108316 6.398647 10.064234 22 6 0 0.832908 5.843824 10.916386 23 6 0 2.017512 5.316212 10.389643 24 6 0 2.251197 5.348764 9.010539 25 6 0 1.300510 5.902413 8.167330 26 6 0 0.062463 9.652378 2.751363 27 6 0 1.187996 9.325484 1.997140 28 6 0 1.313284 9.799748 0.701589 29 6 0 0.352967 10.600354 0.105850 30 6 0 -0.775581 10.932634 0.846907 31 6 0 -0.899258 10.457756 2.141323 32 1 0 4.042618 11.816640 5.974154 33 1 0 0.794455 12.524798 3.468934 34 1 0 0.904693 7.946487 5.320389 35 1 0 -2.219788 8.957016 4.135834 36 1 0 -2.757804 7.021895 8.945706 37 1 0 -1.011427 6.825919 10.485840 38 1 0 0.658393 5.825823 11.985954 39 1 0 3.169852 4.940135 8.605436 40 1 0 1.475259 5.923942 7.098160 41 1 0 1.961308 8.705453 2.430134 42 1 0 0.485478 10.953928 -0.909367 43 1 0 -1.558903 11.555921 0.432608 44 1 0 -0.946192 11.045115 4.900720 45 1 0 -0.210239 10.061377 6.177627 46 1 0 -0.494615 6.482292 3.614606 47 1 0 -2.270398 6.502892 3.599865 48 1 0 -1.365031 7.426683 2.389928 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.904186 0.000000 3 F 8.727978 5.419685 0.000000 4 O 4.649191 4.244116 4.789931 0.000000 5 N 5.471896 3.865948 5.515341 2.843550 0.000000 6 N 5.993642 5.175400 6.092329 3.092448 1.352353 7 N 7.660630 5.274547 5.430611 4.464456 2.190557 8 N 2.553181 5.243534 7.421364 2.764464 4.375500 9 N 9.348846 12.642873 13.126273 8.980362 10.105092 10 C 7.268987 5.814066 5.996920 4.048298 2.083773 11 C 6.607240 3.970082 5.092167 3.780203 1.344178 12 C 4.096470 3.020898 5.802466 2.419229 1.447658 13 C 4.035589 2.884008 4.879459 1.404462 2.488585 14 C 2.848905 2.997882 5.891259 2.441302 3.846273 15 C 3.717674 3.808985 5.631760 2.953844 5.045632 16 C 1.733259 4.215158 7.178954 2.944317 4.279980 17 C 1.718011 6.318569 9.539320 4.985367 5.939823 18 C 2.539601 6.326678 8.790630 4.078019 5.342964 19 C 8.191600 11.531756 12.233207 7.951359 9.113948 20 C 3.986065 7.607007 9.482312 4.744768 6.035523 21 C 4.704311 8.679718 10.820041 6.054481 7.004503 22 C 6.078622 9.901963 11.610727 6.935319 7.902981 23 C 6.760608 10.171841 11.196086 6.737164 7.951010 24 C 6.292489 9.279638 9.909495 5.591394 7.112165 25 C 4.975463 7.967019 8.981463 4.462984 6.105871 26 C 5.265213 2.373888 3.622780 2.358808 2.976212 27 C 6.429393 3.622427 2.346917 2.646296 3.596831 28 C 7.599755 4.074813 1.344881 4.030556 4.596107 29 C 7.843551 3.614759 2.351561 4.944209 5.068959 30 C 6.923818 2.342256 3.608202 4.795864 4.647098 31 C 5.599947 1.354620 4.065349 3.685050 3.637987 32 H 8.069568 6.888877 6.622619 4.774577 3.125367 33 H 6.765478 3.343914 4.897482 4.260376 2.133173 34 H 4.127060 4.781719 5.735795 0.974267 3.238767 35 H 2.848860 2.275488 6.230779 3.357444 4.114786 36 H 2.453907 7.229342 10.618180 6.047916 6.865098 37 H 4.432348 8.683747 11.343003 6.555754 7.250840 38 H 6.777338 10.756253 12.649793 7.952118 8.740609 39 H 7.114952 9.724845 9.754221 5.780473 7.444292 40 H 4.914904 7.361469 7.989620 3.627805 5.630340 41 H 6.571677 4.511208 2.587082 2.247743 3.718850 42 H 8.877725 4.500892 2.596521 5.987636 6.030846 43 H 7.363167 2.555101 4.506527 5.765285 5.380558 44 H 4.130869 2.333211 6.146399 3.360557 2.075359 45 H 3.542037 3.867928 6.737276 2.709413 2.045884 46 H 4.208293 4.652237 5.517108 2.615954 5.170084 47 H 3.467226 4.384588 6.609550 3.938423 5.954724 48 H 4.613189 3.474691 4.914461 3.348117 5.237540 6 7 8 9 10 6 N 0.000000 7 N 2.261262 0.000000 8 N 4.473240 6.432031 0.000000 9 N 9.129019 11.227570 7.624285 0.000000 10 C 1.320054 1.359440 5.759676 9.917621 0.000000 11 C 2.203400 1.321512 5.649957 11.283840 2.088241 12 C 2.438239 3.602029 3.345485 9.962181 3.475028 13 C 3.300526 4.376069 2.955625 9.967344 4.273124 14 C 4.630512 5.868249 2.474336 10.036619 5.726822 15 C 5.748299 6.878765 3.182352 10.375321 6.761191 16 C 4.757106 6.436875 1.302954 8.885035 6.015991 17 C 6.083931 8.071738 2.305148 7.760258 7.402007 18 C 5.280990 7.384824 1.379646 6.862048 6.588071 19 C 8.206787 10.361222 6.482040 1.159858 9.080478 20 C 5.645644 7.873117 2.463311 5.387458 6.876527 21 C 6.530527 8.781536 3.726299 4.831210 7.723469 22 C 7.237909 9.493349 4.871004 3.508701 8.325143 23 C 7.162024 9.377561 5.079520 2.595299 8.154921 24 C 6.362584 8.529825 4.247546 3.509271 7.353241 25 C 5.553366 7.738653 2.868492 4.832028 6.673668 26 C 3.993059 4.275941 4.420623 11.308272 4.589737 27 C 4.333047 4.331973 5.187493 11.482021 4.665082 28 C 5.394803 4.861546 6.538556 12.796521 5.475934 29 C 6.088651 5.318922 7.208888 13.881535 6.153380 30 C 5.852551 5.269480 6.681957 13.747348 6.096209 31 C 4.873234 4.766592 5.351272 12.525992 5.363088 32 H 2.099296 2.151365 6.393683 9.637898 1.080836 33 H 3.231557 2.148747 6.124004 12.220125 3.147831 34 H 3.266489 5.015846 1.926278 8.129260 4.389324 35 H 5.106421 6.101064 3.316525 10.930729 6.141679 36 H 6.955697 8.969570 3.347923 7.718614 8.262907 37 H 6.895860 9.101048 4.065746 5.634883 8.113967 38 H 8.056308 10.295502 5.827820 3.491309 9.113551 39 H 6.623732 8.678149 4.887672 3.492282 7.492351 40 H 5.165655 7.236247 2.525500 5.645554 6.256502 41 H 4.125839 4.411686 4.937733 10.681039 4.472337 42 H 7.024676 6.025663 8.283598 14.884030 6.961039 43 H 6.651618 5.946756 7.440751 14.657077 6.869652 44 H 3.262667 3.968774 4.036901 10.875051 4.124917 45 H 2.522438 4.196053 2.737396 9.113377 3.756048 46 H 5.645098 6.910144 3.002261 9.651670 6.643094 47 H 6.656255 7.875496 3.486641 10.576502 7.732294 48 H 6.074602 6.861062 4.184856 11.331590 6.938771 11 12 13 14 15 11 C 0.000000 12 C 2.522692 0.000000 13 C 3.346086 1.553553 0.000000 14 C 4.760595 2.549278 1.563837 0.000000 15 C 5.839195 3.921321 2.560258 1.535511 0.000000 16 C 5.443053 2.968051 2.521219 1.506480 2.487516 17 C 7.220761 4.774894 4.810233 3.917149 4.683999 18 C 6.668220 4.355199 4.256212 3.668890 4.359730 19 C 10.329850 8.891701 8.888863 8.909372 9.277249 20 C 7.372243 5.318633 5.261169 4.931398 5.495192 21 C 8.340634 6.338390 6.491770 6.137505 6.787195 22 C 9.211458 7.409970 7.553820 7.333982 7.902647 23 C 9.215078 7.603451 7.587598 7.528095 7.942664 24 C 8.348202 6.779848 6.569702 6.589214 6.879358 25 C 7.384084 5.594700 5.322178 5.229847 5.568250 26 C 3.218361 2.512395 1.526213 2.538101 3.003516 27 C 3.605802 3.567731 2.533147 3.629274 3.682351 28 C 4.237416 4.702500 3.806441 4.778979 4.685013 29 C 4.539630 5.064346 4.351016 5.133816 5.126175 30 C 4.232471 4.383390 3.849067 4.427628 4.658851 31 C 3.575542 3.107872 2.562991 3.125092 3.625048 32 H 3.131889 4.461677 5.200899 6.636381 7.615710 33 H 1.080478 2.854905 3.538952 4.813024 5.838235 34 H 4.374722 2.655252 1.924533 2.488100 3.075905 35 H 4.872800 2.750068 2.166474 1.092113 2.154492 36 H 8.144715 5.732901 5.869257 4.953823 5.683912 37 H 8.578631 6.487608 6.780941 6.303407 7.067136 38 H 10.039003 8.262208 8.510158 8.263353 8.883057 39 H 8.601922 7.243170 6.914467 7.064483 7.216432 40 H 6.851853 5.129366 4.619366 4.608429 4.789560 41 H 3.912850 3.807824 2.725407 3.871185 3.833195 42 H 5.363107 6.108923 5.433871 6.185471 6.094042 43 H 4.887269 5.066470 4.698355 5.102204 5.371880 44 H 2.733668 1.090370 2.190340 2.807926 4.226837 45 H 3.309023 1.090315 2.180526 2.761913 4.198667 46 H 6.023460 4.220513 2.781783 2.169508 1.092030 47 H 6.795363 4.715389 3.510898 2.171526 1.092350 48 H 5.800475 4.242350 2.824822 2.173967 1.092277 16 17 18 19 20 16 C 0.000000 17 C 2.431316 0.000000 18 C 2.226555 1.365992 0.000000 19 C 7.734891 6.613655 5.702194 0.000000 20 C 3.596568 2.537503 1.474675 4.227601 0.000000 21 C 4.716913 3.034795 2.503544 3.719590 1.400245 22 C 5.972898 4.411640 3.775458 2.453550 2.420875 23 C 6.316434 5.202706 4.266761 1.435441 2.792160 24 C 5.538481 4.939315 3.764789 2.453799 2.421005 25 C 4.155870 3.756593 2.486839 3.720117 1.399856 26 C 3.866644 6.243145 5.748599 10.258986 6.749660 27 C 4.882228 7.240961 6.555068 10.498586 7.364227 28 C 6.137903 8.534823 7.909105 11.834450 8.745750 29 C 6.585746 8.991423 8.551400 12.879937 9.539373 30 C 5.874187 8.214116 7.955361 12.694218 9.079974 31 C 4.527781 6.848289 6.598229 11.451454 7.747365 32 H 6.812128 8.021377 7.119019 8.896016 7.198902 33 H 5.697772 7.609063 7.193393 11.234933 8.049711 34 H 2.453070 4.195388 3.175612 7.072124 3.772437 35 H 2.120059 4.267313 4.329115 9.790058 5.699086 36 H 3.489720 1.079779 2.208775 6.611377 2.940049 37 H 4.822847 2.753608 2.729213 4.584756 2.161128 38 H 6.859499 5.077158 4.648615 2.675361 3.403672 39 H 6.179931 5.875644 4.633370 2.675758 3.403975 40 H 3.778654 4.022955 2.686482 4.593619 2.150927 41 H 4.904151 7.143573 6.283633 9.740701 6.905736 42 H 7.650937 10.059233 9.629246 13.898601 10.611278 43 H 6.517782 8.773176 8.654874 13.585950 9.854559 44 H 3.356362 5.095726 4.951246 9.787947 6.059473 45 H 2.579475 3.930877 3.508984 8.029929 4.423304 46 H 2.771807 4.805829 4.202477 8.590671 5.102977 47 H 2.697436 4.501081 4.416786 9.468615 5.611790 48 H 3.440346 5.716487 5.412539 10.249803 6.538560 21 22 23 24 25 21 C 0.000000 22 C 1.385603 0.000000 23 C 2.407635 1.399686 0.000000 24 C 2.789235 2.426702 1.399142 0.000000 25 C 2.414391 2.789157 2.407571 1.386122 0.000000 26 C 8.005874 9.042471 8.998216 7.904994 6.702813 27 C 8.678986 9.581283 9.337904 8.132186 7.057004 28 C 10.062184 10.964588 10.698431 9.472570 8.421797 29 C 10.818342 11.820432 11.681150 10.510754 9.378483 30 C 10.293755 11.396387 11.419693 10.343397 9.121506 31 C 8.937252 10.064319 10.147799 9.122132 7.867839 32 H 7.956987 8.390615 8.114996 7.366290 6.878026 33 H 9.046696 10.005071 10.067562 9.182970 8.135539 34 H 5.091764 5.978422 5.818423 4.709399 3.527036 35 H 6.793341 8.061439 8.385719 7.534715 6.162471 36 H 2.942674 4.262000 5.272377 5.281445 4.281241 37 H 1.084399 2.133414 3.385697 3.873399 3.401971 38 H 2.146854 1.083861 2.157573 3.408476 3.872993 39 H 3.873208 3.408585 2.157015 1.083980 2.147640 40 H 3.395681 3.872710 3.390757 2.142452 1.083570 41 H 8.239185 9.026554 8.651237 7.392775 6.419431 42 H 11.896347 12.887292 12.720008 11.529967 10.419621 43 H 11.021338 12.176142 12.282804 11.252847 9.998216 44 H 6.996683 8.149041 8.469484 7.717663 6.493519 45 H 5.341506 6.428977 6.724622 6.024348 4.851624 46 H 6.461728 7.448890 7.319266 6.159583 4.928086 47 H 6.817150 7.974733 8.117603 7.145084 5.828696 48 H 7.844180 8.946333 8.938184 7.824790 6.542697 26 27 28 29 30 26 C 0.000000 27 C 1.393749 0.000000 28 C 2.405794 1.385308 0.000000 29 C 2.825206 2.428898 1.384948 0.000000 30 C 2.443015 2.785965 2.380736 1.390394 0.000000 31 C 1.394880 2.378962 2.720505 2.394066 1.384311 32 H 5.559860 5.492846 6.270331 7.037745 7.091203 33 H 3.049839 3.543538 3.918326 3.899836 3.446016 34 H 3.196766 3.609138 4.993480 5.876974 5.634930 35 H 2.758434 4.040145 4.998683 5.055730 4.099493 36 H 7.296796 8.316154 9.604982 10.031217 9.209431 37 H 8.304471 9.118295 10.487111 11.128887 10.479969 38 H 10.013758 10.597382 11.981564 12.807276 12.337511 39 H 8.132114 8.174877 9.462214 10.593200 10.567462 40 H 5.898464 6.137867 7.480925 8.486505 8.320543 41 H 2.146035 1.081635 2.145993 3.402897 3.867493 42 H 3.908185 3.404871 2.147690 1.083162 2.162226 43 H 3.410122 3.868859 3.377270 2.162204 1.083386 44 H 2.752606 3.992827 4.928374 4.987625 4.058961 45 H 3.461348 4.469123 5.690041 6.121615 5.430955 46 H 3.332412 3.678466 4.770710 5.476148 5.248298 47 H 4.010169 4.743020 5.666748 5.989940 5.425483 48 H 2.668725 3.205881 3.956678 4.270916 3.875572 31 32 33 34 35 31 C 0.000000 32 H 6.399945 0.000000 33 H 2.983937 4.162713 0.000000 34 H 4.434769 5.025143 4.939734 0.000000 35 H 2.823844 7.125629 4.717996 3.490948 0.000000 36 H 7.845952 8.835465 8.537888 5.235616 5.212391 37 H 9.101307 8.414629 9.218210 5.622194 6.806194 38 H 10.990808 9.136991 10.836716 6.999117 8.928196 39 H 9.422662 7.414289 9.463260 4.996062 8.072230 40 H 7.124889 6.525229 7.563470 2.752581 5.623903 41 H 3.367019 5.154746 4.126505 3.169549 4.522638 42 H 3.386796 7.796177 4.661825 6.930390 6.063017 43 H 2.135604 7.883764 3.961854 6.556503 4.572195 44 H 2.821608 5.160982 2.696169 3.633647 2.562666 45 H 4.113832 4.605338 3.796692 2.539820 3.070312 46 H 4.258945 7.389804 6.180194 2.647948 3.061398 47 H 4.432642 8.586462 6.758241 3.889135 2.512479 48 H 3.076711 7.833330 5.640781 3.742920 2.474008 36 37 38 39 40 36 H 0.000000 37 H 2.336718 0.000000 38 H 4.726955 2.457404 0.000000 39 H 6.291790 4.957338 4.303461 0.000000 40 H 4.747393 4.298086 4.956554 2.472125 0.000000 41 H 8.219310 8.790005 10.064967 7.332977 5.455595 42 H 11.095144 12.211958 13.878641 11.571648 9.507940 43 H 9.719444 11.123854 13.085498 11.529305 9.238773 44 H 5.985829 6.999959 8.945180 8.242422 6.076067 45 H 4.836404 5.447090 7.240932 6.598969 4.561431 46 H 5.816685 6.899205 8.475840 6.380828 4.040707 47 H 5.393046 7.007568 8.908577 7.556076 5.157829 48 H 6.714305 8.125869 9.936837 8.085829 5.700257 41 42 43 44 45 41 H 0.000000 42 H 4.287888 0.000000 43 H 4.950471 2.518489 0.000000 44 H 4.475642 5.984572 4.538763 0.000000 45 H 4.538485 7.176778 6.087512 1.771965 0.000000 46 H 3.518092 6.436026 6.082724 4.762076 4.411325 47 H 4.911912 6.909395 6.005901 4.906887 4.853033 48 H 3.563902 5.172155 4.573762 4.424088 4.756240 46 47 48 46 H 0.000000 47 H 1.775963 0.000000 48 H 1.774636 1.771165 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2319123 0.0729734 0.0655469 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.4783482050 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4358920558 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-13308.chk" B after Tr= -0.000234 0.000031 -0.000003 Rot= 1.000000 0.000000 -0.000002 0.000006 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 5.66D-15 for 909. Iteration 1 A*A^-1 deviation from orthogonality is 2.42D-15 for 3431 1990. Iteration 1 A^-1*A deviation from unit magnitude is 5.88D-15 for 909. Iteration 1 A^-1*A deviation from orthogonality is 2.19D-15 for 3667 3569. Error on total polarization charges = 0.01037 SCF Done: E(RwB97XD) = -1794.99735037 A.U. after 5 cycles NFock= 5 Conv=0.84D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000003437 0.000001192 0.000000541 2 9 0.000001065 0.000001150 0.000000447 3 9 0.000000259 -0.000001338 -0.000001824 4 8 0.000004377 -0.000001221 0.000002274 5 7 -0.000002080 0.000002976 0.000002114 6 7 0.000004732 -0.000002430 -0.000002469 7 7 0.000004272 -0.000002850 -0.000001234 8 7 -0.000002093 0.000001438 -0.000002931 9 7 0.000001110 -0.000002772 -0.000001432 10 6 0.000002073 0.000001743 0.000001822 11 6 0.000000802 -0.000004104 -0.000001278 12 6 0.000001510 0.000000958 -0.000000839 13 6 -0.000004343 0.000000833 0.000000943 14 6 -0.000000301 0.000003317 0.000000108 15 6 -0.000004859 0.000000046 -0.000001371 16 6 0.000001436 0.000004353 0.000003625 17 6 0.000001680 0.000003769 0.000000033 18 6 -0.000000414 -0.000002268 0.000001778 19 6 -0.000003110 -0.000002878 -0.000003348 20 6 -0.000001364 0.000000757 -0.000001321 21 6 -0.000000288 -0.000001207 0.000002579 22 6 -0.000001795 0.000000323 0.000000511 23 6 0.000002249 -0.000001979 -0.000000558 24 6 -0.000000756 -0.000001412 -0.000003187 25 6 0.000003950 -0.000002293 -0.000001688 26 6 0.000000359 0.000000325 -0.000001327 27 6 -0.000000348 -0.000000890 -0.000000587 28 6 -0.000003330 0.000001444 0.000001620 29 6 -0.000001323 0.000000754 -0.000000770 30 6 -0.000000076 0.000001394 0.000000951 31 6 -0.000001076 0.000003060 -0.000000379 32 1 0.000002688 -0.000002599 -0.000000873 33 1 0.000002272 0.000001257 0.000001404 34 1 -0.000000181 -0.000001604 0.000000473 35 1 -0.000000711 0.000000574 0.000002664 36 1 0.000000461 0.000001546 0.000000659 37 1 0.000001647 -0.000000413 0.000001009 38 1 0.000000302 -0.000000846 -0.000000149 39 1 -0.000000375 -0.000002439 -0.000002263 40 1 -0.000000369 -0.000001663 0.000000149 41 1 -0.000001346 -0.000000520 -0.000000413 42 1 -0.000001094 0.000000770 0.000000475 43 1 -0.000000387 0.000001997 0.000001434 44 1 0.000001486 -0.000000928 0.000002524 45 1 0.000000369 -0.000000046 -0.000000201 46 1 -0.000000944 0.000000230 0.000000092 47 1 -0.000000837 0.000002250 0.000000210 48 1 -0.000001865 0.000000244 0.000000003 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004859 RMS 0.000001894 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000005981 RMS 0.000001034 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= -5.35D-09 DEPred=-5.59D-09 R= 9.57D-01 Trust test= 9.57D-01 RLast= 8.22D-04 DXMaxT set to 6.31D-02 ITU= 0 0 0 -1 0 1 -1 1 1 1 0 -1 0 0 Eigenvalues --- 0.00210 0.00296 0.00348 0.00717 0.00885 Eigenvalues --- 0.00937 0.01104 0.01333 0.01479 0.01633 Eigenvalues --- 0.01798 0.01873 0.02040 0.02104 0.02116 Eigenvalues --- 0.02156 0.02163 0.02189 0.02192 0.02198 Eigenvalues --- 0.02212 0.02218 0.02222 0.02235 0.02243 Eigenvalues --- 0.02252 0.02267 0.02277 0.02286 0.02358 Eigenvalues --- 0.02420 0.02463 0.02531 0.02718 0.03054 Eigenvalues --- 0.04393 0.04664 0.04972 0.05147 0.05523 Eigenvalues --- 0.05558 0.05627 0.05911 0.06057 0.06600 Eigenvalues --- 0.06946 0.08395 0.08459 0.09512 0.12673 Eigenvalues --- 0.15520 0.15645 0.15875 0.15961 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16001 0.16004 Eigenvalues --- 0.16017 0.16029 0.16179 0.16834 0.17812 Eigenvalues --- 0.18782 0.19409 0.20614 0.22019 0.22188 Eigenvalues --- 0.22581 0.22939 0.23246 0.23350 0.23770 Eigenvalues --- 0.24090 0.24401 0.24702 0.24969 0.25008 Eigenvalues --- 0.25026 0.25102 0.25478 0.25879 0.25998 Eigenvalues --- 0.27336 0.27908 0.29163 0.29839 0.30282 Eigenvalues --- 0.31120 0.32808 0.34484 0.34526 0.34591 Eigenvalues --- 0.34619 0.34711 0.34828 0.35060 0.35346 Eigenvalues --- 0.35437 0.35505 0.35559 0.35569 0.35603 Eigenvalues --- 0.35608 0.35812 0.35920 0.36062 0.36473 Eigenvalues --- 0.39115 0.40225 0.40510 0.42077 0.42582 Eigenvalues --- 0.43083 0.43697 0.44872 0.45847 0.46599 Eigenvalues --- 0.46806 0.46984 0.47094 0.47561 0.47677 Eigenvalues --- 0.47831 0.48233 0.50160 0.50513 0.52215 Eigenvalues --- 0.52929 0.53494 0.54105 0.56005 0.59731 Eigenvalues --- 0.63827 0.66895 1.28183 En-DIIS/RFO-DIIS IScMMF= 0 using points: 14 13 12 11 10 RFO step: Lambda=-5.48374140D-10. DidBck=F Rises=F RFO-DIIS coefs: 0.90736 0.07591 0.01849 0.00730 -0.00906 Iteration 1 RMS(Cart)= 0.00005301 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27539 0.00000 0.00000 0.00001 0.00000 3.27539 R2 3.24657 0.00000 0.00000 0.00000 0.00000 3.24657 R3 2.55986 0.00000 0.00000 0.00000 0.00000 2.55986 R4 2.54146 0.00000 0.00000 0.00001 0.00001 2.54146 R5 2.65405 0.00001 0.00000 0.00002 0.00002 2.65406 R6 1.84110 0.00000 0.00000 0.00000 0.00000 1.84110 R7 2.55558 0.00000 0.00000 0.00001 0.00001 2.55558 R8 2.54013 0.00000 0.00000 0.00000 0.00000 2.54013 R9 2.73568 0.00000 0.00000 0.00000 0.00001 2.73568 R10 2.49454 0.00000 0.00000 0.00000 0.00000 2.49454 R11 2.56897 0.00000 0.00000 0.00000 0.00000 2.56897 R12 2.49730 0.00000 0.00000 0.00000 0.00000 2.49730 R13 2.46223 0.00000 0.00000 -0.00001 -0.00001 2.46222 R14 2.60715 0.00000 0.00000 0.00000 0.00000 2.60715 R15 2.19181 0.00000 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-0.00001 -3.13978 Item Value Threshold Converged? Maximum Force 0.000006 0.000002 NO RMS Force 0.000001 0.000001 NO Maximum Displacement 0.000319 0.000006 NO RMS Displacement 0.000053 0.000004 NO Predicted change in Energy=-8.234007D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992902 7.927631 6.677217 2 9 0 -2.007016 10.812321 2.835670 3 9 0 2.412058 9.469512 -0.000102 4 8 0 1.072999 8.393405 4.471197 5 7 0 1.117255 11.169696 5.084411 6 7 0 2.151826 10.906526 5.914637 7 7 0 2.699573 12.550950 4.462349 8 7 0 -0.511371 7.358177 6.486233 9 7 0 3.789775 4.281884 11.978627 10 6 0 3.071511 11.759376 5.503094 11 6 0 1.463988 12.145384 4.227310 12 6 0 -0.104868 10.396114 5.145313 13 6 0 -0.064468 9.169002 4.193427 14 6 0 -1.365185 8.319427 4.372159 15 6 0 -1.373761 7.104230 3.433527 16 6 0 -1.499371 7.859284 5.800354 17 6 0 -2.209272 7.235601 8.040515 18 6 0 -0.890946 7.007077 7.765325 19 6 0 2.997835 4.744236 11.268463 20 6 0 0.109680 6.428957 8.681402 21 6 0 -0.108351 6.398557 10.064236 22 6 0 0.832865 5.843716 10.916383 23 6 0 2.017497 5.316160 10.389641 24 6 0 2.251218 5.348790 9.010544 25 6 0 1.300541 5.902460 8.167340 26 6 0 0.062470 9.652383 2.751359 27 6 0 1.188001 9.325481 1.997136 28 6 0 1.313277 9.799726 0.701577 29 6 0 0.352954 10.600315 0.105824 30 6 0 -0.775590 10.932603 0.846883 31 6 0 -0.899257 10.457748 2.141308 32 1 0 4.042613 11.816710 5.974137 33 1 0 0.794465 12.524798 3.468881 34 1 0 0.904724 7.946529 5.320421 35 1 0 -2.219784 8.957024 4.135849 36 1 0 -2.757792 7.021960 8.945726 37 1 0 -1.011482 6.825779 10.485847 38 1 0 0.658320 5.825655 11.985946 39 1 0 3.169894 4.940202 8.605442 40 1 0 1.475321 5.924044 7.098178 41 1 0 1.961318 8.705461 2.430134 42 1 0 0.485455 10.953869 -0.909400 43 1 0 -1.558921 11.555876 0.432578 44 1 0 -0.946207 11.045132 4.900711 45 1 0 -0.210243 10.061413 6.177620 46 1 0 -0.494600 6.482296 3.614654 47 1 0 -2.270380 6.502885 3.599922 48 1 0 -1.365028 7.426645 2.389955 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.904170 0.000000 3 F 8.727977 5.419683 0.000000 4 O 4.649196 4.244125 4.789948 0.000000 5 N 5.471874 3.865957 5.515380 2.843551 0.000000 6 N 5.993627 5.175411 6.092361 3.092437 1.352357 7 N 7.660613 5.274552 5.430599 4.464416 2.190560 8 N 2.553184 5.243536 7.421369 2.764470 4.375523 9 N 9.348857 12.642905 13.126292 8.980366 10.105173 10 C 7.268972 5.814078 5.996960 4.048287 2.083779 11 C 6.607220 3.970087 5.092165 3.780172 1.344177 12 C 4.096447 3.020902 5.802483 2.419225 1.447661 13 C 4.035585 2.884007 4.879465 1.404471 2.488593 14 C 2.848905 2.997877 5.891259 2.441316 3.846277 15 C 3.717678 3.808987 5.631767 2.953873 5.045651 16 C 1.733262 4.215148 7.178955 2.944321 4.279968 17 C 1.718012 6.318563 9.539318 4.985364 5.939818 18 C 2.539610 6.326688 8.790636 4.078022 5.342992 19 C 8.191610 11.531790 12.233231 7.951368 9.114034 20 C 3.986075 7.607027 9.482322 4.744772 6.035574 21 C 4.704317 8.679769 10.820080 6.054510 7.004608 22 C 6.078629 9.902014 11.610766 6.935344 7.903091 23 C 6.760620 10.171872 11.196106 6.737173 7.951087 24 C 6.292507 9.279645 9.909489 5.591382 7.112197 25 C 4.975484 7.967018 8.981450 4.462965 6.105884 26 C 5.265210 2.373887 3.622781 2.358822 2.976229 27 C 6.429393 3.622426 2.346917 2.646313 3.596860 28 C 7.599750 4.074807 1.344884 4.030572 4.596137 29 C 7.843545 3.614757 2.351562 4.944228 5.068991 30 C 6.923808 2.342254 3.608202 4.795880 4.647119 31 C 5.599939 1.354619 4.065348 3.685063 3.638000 32 H 8.069556 6.888889 6.622657 4.774564 3.125374 33 H 6.765465 3.343925 4.897471 4.260356 2.133174 34 H 4.127075 4.781734 5.735808 0.974267 3.238776 35 H 2.848844 2.275491 6.230786 3.357461 4.114792 36 H 2.453905 7.229334 10.618178 6.047911 6.865090 37 H 4.432355 8.683825 11.343064 6.555802 7.250976 38 H 6.777339 10.756319 12.649847 7.952154 8.740743 39 H 7.114973 9.724836 9.754197 5.780446 7.444298 40 H 4.914935 7.361447 7.989581 3.627759 5.630305 41 H 6.571684 4.511208 2.587082 2.247760 3.718881 42 H 8.877716 4.500889 2.596524 5.987655 6.030881 43 H 7.363150 2.555097 4.506529 5.765299 5.380577 44 H 4.130828 2.333219 6.146422 3.360556 2.075365 45 H 3.542007 3.867930 6.737289 2.709399 2.045886 46 H 4.208301 4.652239 5.517117 2.615983 5.170104 47 H 3.467229 4.384595 6.609559 3.938447 5.954737 48 H 4.613195 3.474710 4.914475 3.348159 5.237580 6 7 8 9 10 6 N 0.000000 7 N 2.261260 0.000000 8 N 4.473267 6.432042 0.000000 9 N 9.129115 11.227663 7.624292 0.000000 10 C 1.320054 1.359440 5.759701 9.917727 0.000000 11 C 2.203397 1.321514 5.649966 11.283919 2.088243 12 C 2.438246 3.602034 3.345500 9.962240 3.475036 13 C 3.300531 4.376050 2.955633 9.967369 4.273128 14 C 4.630517 5.868235 2.474330 10.036619 5.726827 15 C 5.748315 6.878757 3.182329 10.375282 6.761209 16 C 4.757097 6.436856 1.302951 8.885039 6.015982 17 C 6.083932 8.071739 2.305144 7.760266 7.402008 18 C 5.281023 7.384850 1.379647 6.862051 6.588103 19 C 8.206888 10.361319 6.482048 1.159858 9.080589 20 C 5.645704 7.873167 2.463315 5.387459 6.876587 21 C 6.530647 8.781657 3.726312 4.831209 7.723595 22 C 7.238036 9.493479 4.871016 3.508702 8.325279 23 C 7.162116 9.377644 5.079528 2.595298 8.155018 24 C 6.362622 8.529843 4.247550 3.509268 7.353279 25 C 5.553380 7.738648 2.868494 4.832024 6.673680 26 C 3.993070 4.275920 4.420629 11.308295 4.589749 27 C 4.333068 4.331949 5.187499 11.482041 4.665104 28 C 5.394828 4.861529 6.538559 12.796542 5.475964 29 C 6.088678 5.318920 7.208892 13.881561 6.153413 30 C 5.852570 5.269479 6.681961 13.747376 6.096232 31 C 4.873245 4.766583 5.351277 12.526019 5.363100 32 H 2.099298 2.151365 6.393710 9.638019 1.080837 33 H 3.231556 2.148744 6.124018 12.220200 3.147830 34 H 3.266486 5.015821 1.926292 8.129259 4.389321 35 H 5.106429 6.101064 3.316518 10.930732 6.141689 36 H 6.955695 8.969572 3.347918 7.718623 8.262905 37 H 6.896012 9.101211 4.065769 5.634879 8.114127 38 H 8.056464 10.295670 5.827833 3.491316 9.113721 39 H 6.623739 8.678128 4.887674 3.492279 7.492355 40 H 5.165613 7.236178 2.525502 5.645544 6.256454 41 H 4.125862 4.411656 4.937742 10.681058 4.472360 42 H 7.024707 6.025669 8.283601 14.884057 6.961078 43 H 6.651636 5.946764 7.440751 14.657106 6.869676 44 H 3.262678 3.968799 4.036904 10.875106 4.124933 45 H 2.522448 4.196067 2.737408 9.113439 3.756059 46 H 5.645113 6.910129 3.002235 9.651618 6.643111 47 H 6.656264 7.875487 3.486607 10.576437 7.732306 48 H 6.074637 6.861072 4.184843 11.331555 6.938809 11 12 13 14 15 11 C 0.000000 12 C 2.522694 0.000000 13 C 3.346068 1.553551 0.000000 14 C 4.760583 2.549274 1.563838 0.000000 15 C 5.839190 3.921327 2.560270 1.535515 0.000000 16 C 5.443033 2.968033 2.521214 1.506478 2.487520 17 C 7.220758 4.774888 4.810230 3.917142 4.683981 18 C 6.668242 4.355221 4.256224 3.668888 4.359704 19 C 10.329933 8.891764 8.888891 8.909374 9.277211 20 C 7.372287 5.318674 5.261187 4.931397 5.495160 21 C 8.340741 6.338475 6.491816 6.137516 6.787159 22 C 9.211570 7.410055 7.553864 7.333992 7.902609 23 C 9.215150 7.603509 7.587624 7.528097 7.942629 24 C 8.348218 6.779870 6.569706 6.589209 6.879329 25 C 7.384081 5.594707 5.322174 5.229840 5.568225 26 C 3.218344 2.512401 1.526215 2.538103 3.003531 27 C 3.605786 3.567743 2.533152 3.629276 3.682364 28 C 4.237407 4.702511 3.806444 4.778977 4.685022 29 C 4.539634 5.064360 4.351022 5.133816 5.126184 30 C 4.232474 4.383400 3.849070 4.427627 4.658860 31 C 3.575535 3.107877 2.562993 3.125093 3.625061 32 H 3.131891 4.461686 5.200903 6.636385 7.615726 33 H 1.080477 2.854912 3.538940 4.813019 5.838237 34 H 4.374705 2.655260 1.924549 2.488120 3.075928 35 H 4.872800 2.750067 2.166481 1.092113 2.154497 36 H 8.144712 5.732892 5.869253 4.953815 5.683893 37 H 8.578778 6.487723 6.781009 6.303433 7.067107 38 H 10.039148 8.262312 8.510214 8.263366 8.883016 39 H 8.601906 7.243171 6.914457 7.064473 7.216406 40 H 6.851794 5.129336 4.619338 4.608418 4.789548 41 H 3.912831 3.807838 2.725414 3.871189 3.833209 42 H 5.363117 6.108938 5.433876 6.185469 6.094048 43 H 4.887279 5.066478 4.698356 5.102200 5.371884 44 H 2.733691 1.090369 2.190337 2.807913 4.226836 45 H 3.309032 1.090315 2.180520 2.761901 4.198661 46 H 6.023452 4.220519 2.781795 2.169512 1.092031 47 H 6.795359 4.715390 3.510908 2.171532 1.092350 48 H 5.800491 4.242375 2.824850 2.173980 1.092277 16 17 18 19 20 16 C 0.000000 17 C 2.431309 0.000000 18 C 2.226555 1.365993 0.000000 19 C 7.734895 6.613661 5.702197 0.000000 20 C 3.596570 2.537509 1.474677 4.227601 0.000000 21 C 4.716921 3.034791 2.503546 3.719588 1.400247 22 C 5.972905 4.411639 3.775461 2.453550 2.420877 23 C 6.316439 5.202714 4.266765 1.435440 2.792161 24 C 5.538486 4.939331 3.764796 2.453797 2.421009 25 C 4.155875 3.756613 2.486848 3.720114 1.399860 26 C 3.866642 6.243143 5.748609 10.259013 6.749676 27 C 4.882230 7.240960 6.555076 10.498611 7.364241 28 C 6.137901 8.534818 7.909111 11.834476 8.745761 29 C 6.585744 8.991419 8.551409 12.879967 9.539389 30 C 5.874182 8.214111 7.955369 12.694249 9.079990 31 C 4.527777 6.848286 6.598239 11.451485 7.747383 32 H 6.812122 8.021381 7.119054 8.896142 7.198967 33 H 5.697760 7.609066 7.193420 11.235011 8.049757 34 H 2.453084 4.195391 3.175619 7.072129 3.772441 35 H 2.120048 4.267297 4.329110 9.790062 5.699085 36 H 3.489714 1.079779 2.208774 6.611383 2.940054 37 H 4.822864 2.753598 2.729220 4.584750 2.161133 38 H 6.859506 5.077150 4.648615 2.675365 3.403673 39 H 6.179935 5.875664 4.633378 2.675759 3.403978 40 H 3.778663 4.022985 2.686497 4.593612 2.150932 41 H 4.904157 7.143577 6.283643 9.740725 6.905750 42 H 7.650933 10.059228 9.629252 13.898631 10.611292 43 H 6.517772 8.773167 8.654880 13.585981 9.854574 44 H 3.356333 5.095707 4.951257 9.788004 6.059504 45 H 2.579447 3.930866 3.509007 8.029995 4.423348 46 H 2.771812 4.805811 4.202446 8.590620 5.102934 47 H 2.697438 4.501052 4.416744 9.468551 5.611736 48 H 3.440355 5.716474 5.412521 10.249770 6.538535 21 22 23 24 25 21 C 0.000000 22 C 1.385602 0.000000 23 C 2.407635 1.399687 0.000000 24 C 2.789238 2.426705 1.399142 0.000000 25 C 2.414395 2.789159 2.407570 1.386120 0.000000 26 C 8.005919 9.042515 8.998240 7.904995 6.702806 27 C 8.679027 9.581325 9.337927 8.132183 7.056994 28 C 10.062224 10.964629 10.698453 9.472566 8.421786 29 C 10.818388 11.820479 11.681177 10.510754 9.378475 30 C 10.293802 11.396435 11.419720 10.343399 9.121500 31 C 8.937301 10.064367 10.147827 9.122136 7.867835 32 H 7.957122 8.390764 8.115104 7.366332 6.878041 33 H 9.046801 10.005180 10.067631 9.182987 8.135539 34 H 5.091789 5.978443 5.818428 4.709385 3.527016 35 H 6.793354 8.061451 8.385723 7.534711 6.162465 36 H 2.942657 4.261991 5.272384 5.281466 4.281266 37 H 1.084399 2.133407 3.385694 3.873401 3.401977 38 H 2.146851 1.083862 2.157576 3.408481 3.872995 39 H 3.873211 3.408590 2.157018 1.083981 2.147638 40 H 3.395685 3.872711 3.390754 2.142447 1.083569 41 H 8.239225 9.026594 8.651258 7.392772 6.419421 42 H 11.896392 12.887339 12.720033 11.529966 10.419612 43 H 11.021385 12.176190 12.282831 11.252848 9.998210 44 H 6.996759 8.149119 8.469535 7.717679 6.493521 45 H 5.341598 6.429068 6.724684 6.024373 4.851633 46 H 6.461680 7.448839 7.319219 6.159544 4.928052 47 H 6.817081 7.974662 8.117542 7.145041 5.828662 48 H 7.844156 8.946305 8.938154 7.824763 6.542674 26 27 28 29 30 26 C 0.000000 27 C 1.393749 0.000000 28 C 2.405792 1.385307 0.000000 29 C 2.825209 2.428901 1.384949 0.000000 30 C 2.443018 2.785967 2.380733 1.390394 0.000000 31 C 1.394881 2.378962 2.720501 2.394066 1.384311 32 H 5.559870 5.492866 6.270359 7.037777 7.091225 33 H 3.049823 3.543520 3.918310 3.899835 3.446017 34 H 3.196781 3.609152 4.993494 5.876993 5.634948 35 H 2.758446 4.040155 4.998689 5.055738 4.099501 36 H 7.296793 8.316153 9.604977 10.031212 9.209425 37 H 8.304540 9.118359 10.487174 11.128957 10.480042 38 H 10.013815 10.597437 11.981619 12.807338 12.337574 39 H 8.132099 8.174857 9.462193 10.593183 10.567448 40 H 5.898432 6.137830 7.480888 8.486473 8.320514 41 H 2.146036 1.081634 2.145993 3.402899 3.867495 42 H 3.908188 3.404874 2.147692 1.083161 2.162225 43 H 3.410123 3.868861 3.377269 2.162205 1.083386 44 H 2.752616 3.992843 4.928391 4.987647 4.058977 45 H 3.461350 4.469131 5.690048 6.121626 5.430962 46 H 3.332425 3.678479 4.770721 5.476158 5.248308 47 H 4.010185 4.743034 5.666760 5.989952 5.425497 48 H 2.668759 3.205908 3.956698 4.270936 3.875597 31 32 33 34 35 31 C 0.000000 32 H 6.399957 0.000000 33 H 2.983931 4.162711 0.000000 34 H 4.434786 5.025136 4.939727 0.000000 35 H 2.823855 7.125639 4.718003 3.490968 0.000000 36 H 7.845947 8.835467 8.537891 5.235617 5.212373 37 H 9.101381 8.414797 9.218356 5.622238 6.806223 38 H 10.990870 9.137178 10.836856 6.999146 8.928212 39 H 9.422650 7.414294 9.463246 4.996034 8.072220 40 H 7.124862 6.525180 7.563420 2.752535 5.623892 41 H 3.367020 5.154766 4.126484 3.169562 4.522650 42 H 3.386795 7.796214 4.661829 6.930407 6.063023 43 H 2.135603 7.883788 3.961865 6.556519 4.572198 44 H 2.821618 5.160999 2.696200 3.633654 2.562656 45 H 4.113835 4.605351 3.796706 2.539818 3.070302 46 H 4.258956 7.389820 6.180191 2.647967 3.061402 47 H 4.432660 8.586473 6.758245 3.889153 2.512483 48 H 3.076744 7.833366 5.640803 3.742951 2.474027 36 37 38 39 40 36 H 0.000000 37 H 2.336677 0.000000 38 H 4.726934 2.457393 0.000000 39 H 6.291817 4.957341 4.303468 0.000000 40 H 4.747431 4.298095 4.956556 2.472118 0.000000 41 H 8.219313 8.790066 10.065019 7.332957 5.455557 42 H 11.095137 12.212027 13.878703 11.571630 9.507906 43 H 9.719433 11.123927 13.085561 11.529291 9.238744 44 H 5.985807 7.000068 8.945278 8.242420 6.076035 45 H 4.836392 5.447213 7.241042 6.598973 4.561401 46 H 5.816666 6.899163 8.475785 6.380794 4.040690 47 H 5.393016 7.007499 8.908496 7.556043 5.157822 48 H 6.714290 8.125854 9.936807 8.085802 5.700241 41 42 43 44 45 41 H 0.000000 42 H 4.287890 0.000000 43 H 4.950473 2.518490 0.000000 44 H 4.475658 5.984595 4.538777 0.000000 45 H 4.538494 7.176791 6.087517 1.771960 0.000000 46 H 3.518107 6.436034 6.082730 4.762075 4.411318 47 H 4.911925 6.909404 6.005911 4.906881 4.853020 48 H 3.563925 5.172170 4.573781 4.424110 4.756252 46 47 48 46 H 0.000000 47 H 1.775961 0.000000 48 H 1.774634 1.771162 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2319125 0.0729728 0.0655467 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.4748700435 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4324139308 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-13308.chk" B after Tr= -0.000111 0.000008 0.000003 Rot= 1.000000 0.000000 -0.000001 0.000003 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 8.44D-15 for 905. Iteration 1 A*A^-1 deviation from orthogonality is 3.05D-15 for 3003 2532. Iteration 1 A^-1*A deviation from unit magnitude is 8.22D-15 for 905. Iteration 1 A^-1*A deviation from orthogonality is 2.15D-15 for 3664 3567. Error on total polarization charges = 0.01037 SCF Done: E(RwB97XD) = -1794.99735037 A.U. after 5 cycles NFock= 5 Conv=0.26D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000467 0.000001528 0.000001575 2 9 0.000000297 0.000001991 0.000001396 3 9 -0.000001440 -0.000000578 -0.000000582 4 8 0.000000682 0.000000737 -0.000001765 5 7 0.000001569 -0.000001456 0.000000333 6 7 0.000000271 0.000001036 0.000002773 7 7 0.000000897 0.000000475 0.000001494 8 7 0.000000139 0.000000336 -0.000001017 9 7 0.000000761 -0.000003566 -0.000001273 10 6 0.000003188 -0.000004344 -0.000004248 11 6 0.000002340 -0.000001190 -0.000001933 12 6 0.000002472 0.000001919 0.000000103 13 6 -0.000001003 -0.000001198 0.000001852 14 6 0.000000162 0.000002665 -0.000000258 15 6 -0.000002898 0.000000756 -0.000000177 16 6 -0.000000536 0.000001089 0.000001033 17 6 0.000001221 0.000001928 0.000001422 18 6 -0.000000776 -0.000000208 0.000001261 19 6 -0.000001728 -0.000001689 -0.000002891 20 6 -0.000000599 0.000000257 -0.000001194 21 6 0.000000135 -0.000000526 0.000000809 22 6 -0.000000637 -0.000000655 0.000000233 23 6 0.000001273 -0.000002408 -0.000000637 24 6 -0.000000551 -0.000001651 -0.000001971 25 6 0.000000430 -0.000000982 -0.000001107 26 6 0.000000691 -0.000000058 -0.000000442 27 6 -0.000001409 -0.000000143 0.000000187 28 6 -0.000000988 0.000000291 -0.000001085 29 6 -0.000001010 0.000000620 0.000000606 30 6 -0.000000489 0.000001410 0.000001068 31 6 -0.000000408 0.000001363 -0.000000475 32 1 0.000002086 -0.000002670 -0.000000669 33 1 0.000001945 0.000000477 0.000000734 34 1 -0.000002101 -0.000000830 -0.000000111 35 1 0.000000104 0.000001448 0.000001148 36 1 0.000000127 0.000001488 0.000000920 37 1 0.000001241 -0.000000144 0.000000384 38 1 0.000000782 -0.000001090 -0.000000533 39 1 -0.000000860 -0.000002220 -0.000001739 40 1 -0.000000843 -0.000001189 -0.000000540 41 1 -0.000001036 -0.000000762 -0.000000240 42 1 -0.000000806 0.000000751 0.000000251 43 1 -0.000000129 0.000001873 0.000001440 44 1 0.000001626 0.000000308 0.000002018 45 1 0.000000817 0.000000144 0.000000174 46 1 -0.000001255 0.000000698 0.000000298 47 1 -0.000001452 0.000002342 0.000000766 48 1 -0.000001833 0.000001626 0.000000609 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004344 RMS 0.000001383 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000002399 RMS 0.000000450 Search for a local minimum. Step number 15 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 DE= -8.10D-10 DEPred=-8.23D-10 R= 9.84D-01 Trust test= 9.84D-01 RLast= 2.61D-04 DXMaxT set to 6.31D-02 ITU= 0 0 0 0 -1 0 1 -1 1 1 1 0 -1 0 0 Eigenvalues --- 0.00203 0.00296 0.00339 0.00585 0.00805 Eigenvalues --- 0.00904 0.01100 0.01305 0.01495 0.01632 Eigenvalues --- 0.01799 0.01867 0.02078 0.02102 0.02127 Eigenvalues --- 0.02157 0.02164 0.02190 0.02192 0.02203 Eigenvalues --- 0.02213 0.02219 0.02223 0.02239 0.02243 Eigenvalues --- 0.02252 0.02268 0.02276 0.02293 0.02328 Eigenvalues --- 0.02426 0.02474 0.02540 0.03007 0.03802 Eigenvalues --- 0.04397 0.04684 0.04989 0.05261 0.05531 Eigenvalues --- 0.05555 0.05640 0.05950 0.06052 0.06608 Eigenvalues --- 0.07102 0.08406 0.08499 0.09524 0.12705 Eigenvalues --- 0.15347 0.15750 0.15918 0.15973 0.15999 Eigenvalues --- 0.16000 0.16000 0.16001 0.16004 0.16009 Eigenvalues --- 0.16017 0.16045 0.16135 0.17094 0.18071 Eigenvalues --- 0.18989 0.19475 0.20617 0.22025 0.22319 Eigenvalues --- 0.22573 0.22937 0.23327 0.23399 0.24012 Eigenvalues --- 0.24097 0.24555 0.24697 0.24974 0.24988 Eigenvalues --- 0.25020 0.25209 0.25467 0.25892 0.26106 Eigenvalues --- 0.27433 0.28163 0.29102 0.30164 0.30441 Eigenvalues --- 0.31165 0.32853 0.34501 0.34519 0.34588 Eigenvalues --- 0.34626 0.34764 0.34834 0.35059 0.35394 Eigenvalues --- 0.35420 0.35505 0.35541 0.35568 0.35587 Eigenvalues --- 0.35607 0.35834 0.35909 0.36070 0.36486 Eigenvalues --- 0.39672 0.40191 0.40571 0.42053 0.42600 Eigenvalues --- 0.43110 0.43634 0.45690 0.45958 0.46668 Eigenvalues --- 0.46805 0.46976 0.47057 0.47172 0.47737 Eigenvalues --- 0.48013 0.48234 0.49267 0.50512 0.52230 Eigenvalues --- 0.53000 0.53474 0.54107 0.56077 0.59792 Eigenvalues --- 0.63744 0.67042 1.28375 En-DIIS/RFO-DIIS IScMMF= 0 using points: 15 14 13 12 11 RFO step: Lambda=-1.51670004D-10. DidBck=F Rises=F RFO-DIIS coefs: 0.93833 0.12454 -0.04637 -0.02476 0.00825 Iteration 1 RMS(Cart)= 0.00005088 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27539 0.00000 0.00000 0.00000 0.00000 3.27539 R2 3.24657 0.00000 0.00000 0.00000 0.00000 3.24657 R3 2.55986 0.00000 0.00000 0.00000 0.00000 2.55986 R4 2.54146 0.00000 0.00000 0.00000 0.00000 2.54147 R5 2.65406 0.00000 0.00000 0.00001 0.00001 2.65407 R6 1.84110 0.00000 0.00000 0.00000 0.00000 1.84110 R7 2.55558 0.00000 0.00000 0.00000 0.00000 2.55559 R8 2.54013 0.00000 0.00000 0.00000 0.00000 2.54013 R9 2.73568 0.00000 0.00000 0.00000 0.00000 2.73568 R10 2.49454 0.00000 0.00000 0.00000 0.00000 2.49454 R11 2.56897 0.00000 0.00000 0.00000 0.00000 2.56897 R12 2.49730 0.00000 0.00000 0.00000 0.00000 2.49730 R13 2.46222 0.00000 0.00000 0.00000 0.00000 2.46222 R14 2.60715 0.00000 0.00000 0.00000 0.00000 2.60716 R15 2.19181 0.00000 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-0.02215 D106 3.10871 0.00000 0.00000 0.00000 0.00000 3.10872 D107 -3.13280 0.00000 0.00000 0.00000 0.00000 -3.13280 D108 -0.00193 0.00000 0.00000 0.00000 0.00000 -0.00193 D109 3.13917 0.00000 0.00000 0.00000 0.00000 3.13917 D110 -0.00043 0.00000 0.00000 0.00000 0.00000 -0.00043 D111 0.00235 0.00000 0.00000 0.00000 0.00000 0.00236 D112 -3.13725 0.00000 0.00000 0.00000 0.00000 -3.13725 D113 -3.14043 0.00000 0.00000 0.00000 0.00000 -3.14043 D114 0.00062 0.00000 0.00000 0.00000 0.00000 0.00062 D115 -0.00083 0.00000 0.00000 0.00000 0.00000 -0.00083 D116 3.14022 0.00000 0.00000 0.00000 0.00000 3.14022 D117 0.00069 0.00000 0.00000 0.00000 0.00000 0.00069 D118 3.14116 0.00000 0.00000 0.00000 0.00000 3.14116 D119 -3.14036 0.00000 0.00000 0.00000 0.00000 -3.14036 D120 0.00012 0.00000 0.00000 0.00000 0.00000 0.00012 D121 3.13176 0.00000 0.00000 0.00000 0.00000 3.13177 D122 0.00071 0.00000 0.00000 0.00000 0.00000 0.00071 D123 -0.00873 0.00000 0.00000 0.00000 0.00000 -0.00873 D124 -3.13978 0.00000 0.00000 0.00000 0.00000 -3.13978 Item Value Threshold Converged? Maximum Force 0.000002 0.000002 NO RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000299 0.000006 NO RMS Displacement 0.000051 0.000004 NO Predicted change in Energy=-3.942876D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992897 7.927697 6.677246 2 9 0 -2.007020 10.812324 2.835637 3 9 0 2.412064 9.469459 -0.000093 4 8 0 1.072992 8.393434 4.471219 5 7 0 1.117235 11.169726 5.084427 6 7 0 2.151791 10.906564 5.914678 7 7 0 2.699587 12.550934 4.462349 8 7 0 -0.511378 7.358192 6.486234 9 7 0 3.789782 4.281835 11.978587 10 6 0 3.071509 11.759360 5.503099 11 6 0 1.463999 12.145381 4.227303 12 6 0 -0.104889 10.396143 5.145312 13 6 0 -0.064479 9.169026 4.193433 14 6 0 -1.365192 8.319444 4.372166 15 6 0 -1.373755 7.104234 3.433549 16 6 0 -1.499374 7.859319 5.800367 17 6 0 -2.209259 7.235665 8.040540 18 6 0 -0.890943 7.007103 7.765334 19 6 0 2.997838 4.744195 11.268434 20 6 0 0.109685 6.428965 8.681400 21 6 0 -0.108376 6.398479 10.064228 22 6 0 0.832840 5.843624 10.916367 23 6 0 2.017503 5.316138 10.389623 24 6 0 2.251255 5.348853 9.010532 25 6 0 1.300579 5.902537 8.167337 26 6 0 0.062467 9.652385 2.751356 27 6 0 1.188000 9.325467 1.997144 28 6 0 1.313280 9.799689 0.701577 29 6 0 0.352960 10.600267 0.105805 30 6 0 -0.775586 10.932571 0.846854 31 6 0 -0.899258 10.457740 2.141287 32 1 0 4.042608 11.816686 5.974151 33 1 0 0.794490 12.524804 3.468866 34 1 0 0.904696 7.946540 5.320429 35 1 0 -2.219797 8.957030 4.135851 36 1 0 -2.757773 7.022046 8.945758 37 1 0 -1.011531 6.825641 10.485848 38 1 0 0.658268 5.825497 11.985924 39 1 0 3.169954 4.940319 8.605428 40 1 0 1.475385 5.924181 7.098181 41 1 0 1.961314 8.705453 2.430158 42 1 0 0.485465 10.953801 -0.909426 43 1 0 -1.558916 11.555837 0.432537 44 1 0 -0.946227 11.045157 4.900701 45 1 0 -0.210281 10.061443 6.177617 46 1 0 -0.494584 6.482315 3.614682 47 1 0 -2.270364 6.502878 3.599956 48 1 0 -1.365029 7.426630 2.389971 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.904180 0.000000 3 F 8.727972 5.419682 0.000000 4 O 4.649185 4.244129 4.789945 0.000000 5 N 5.471837 3.865975 5.515418 2.843550 0.000000 6 N 5.993577 5.175431 6.092416 3.092443 1.352359 7 N 7.660579 5.274572 5.430612 4.464381 2.190561 8 N 2.553186 5.243552 7.421348 2.764460 4.375526 9 N 9.348864 12.642933 13.126246 8.980355 10.105196 10 C 7.268926 5.814094 5.996969 4.048247 2.083781 11 C 6.607193 3.970107 5.092176 3.780144 1.344177 12 C 4.096417 3.020912 5.802498 2.419224 1.447662 13 C 4.035573 2.884008 4.879466 1.404474 2.488598 14 C 2.848909 2.997885 5.891252 2.441317 3.846279 15 C 3.717698 3.808997 5.631751 2.953873 5.045657 16 C 1.733264 4.215160 7.178944 2.944313 4.279954 17 C 1.718012 6.318576 9.539300 4.985344 5.939781 18 C 2.539614 6.326709 8.790615 4.078008 5.342983 19 C 8.191617 11.531819 12.233190 7.951359 9.114057 20 C 3.986081 7.607051 9.482292 4.744757 6.035576 21 C 4.704319 8.679828 10.820079 6.054522 7.004665 22 C 6.078632 9.902070 11.610759 6.935354 7.903148 23 C 6.760628 10.171900 11.196068 6.737162 7.951105 24 C 6.292519 9.279642 9.909421 5.591345 7.112163 25 C 4.975498 7.967010 8.981383 4.462920 6.105835 26 C 5.265207 2.373887 3.622781 2.358823 2.976252 27 C 6.429387 3.622426 2.346917 2.646311 3.596890 28 C 7.599745 4.074805 1.344886 4.030570 4.596173 29 C 7.843547 3.614756 2.351563 4.944229 5.069032 30 C 6.923814 2.342253 3.608203 4.795881 4.647154 31 C 5.599943 1.354618 4.065349 3.685066 3.638027 32 H 8.069505 6.888905 6.622668 4.774524 3.125376 33 H 6.765456 3.343954 4.897485 4.260340 2.133176 34 H 4.127049 4.781736 5.735799 0.974267 3.238795 35 H 2.848842 2.275510 6.230790 3.357465 4.114803 36 H 2.453902 7.229345 10.618159 6.047890 6.865043 37 H 4.432357 8.683915 11.343092 6.555835 7.251073 38 H 6.777338 10.756392 12.649857 7.952176 8.740829 39 H 7.114987 9.724813 9.754101 5.780392 7.444233 40 H 4.914957 7.361411 7.989484 3.627680 5.630205 41 H 6.571672 4.511207 2.587083 2.247755 3.718905 42 H 8.877719 4.500888 2.596525 5.987654 6.030923 43 H 7.363158 2.555093 4.506532 5.765300 5.380609 44 H 4.130802 2.333235 6.146440 3.360556 2.075367 45 H 3.541956 3.867936 6.737302 2.709398 2.045886 46 H 4.208324 4.652242 5.517085 2.615974 5.170099 47 H 3.467258 4.384616 6.609545 3.938442 5.954741 48 H 4.613214 3.474723 4.914468 3.348171 5.237604 6 7 8 9 10 6 N 0.000000 7 N 2.261260 0.000000 8 N 4.473263 6.432028 0.000000 9 N 9.129132 11.227661 7.624296 0.000000 10 C 1.320054 1.359440 5.759680 9.917724 0.000000 11 C 2.203398 1.321514 5.649961 11.283929 2.088243 12 C 2.438249 3.602035 3.345512 9.962273 3.475037 13 C 3.300542 4.376036 2.955634 9.967377 4.273112 14 C 4.630518 5.868226 2.474326 10.036618 5.726810 15 C 5.748321 6.878742 3.182307 10.375246 6.761184 16 C 4.757076 6.436833 1.302950 8.885042 6.015950 17 C 6.083875 8.071698 2.305142 7.760273 7.401955 18 C 5.280999 7.384828 1.379648 6.862053 6.588071 19 C 8.206904 10.361318 6.482053 1.159858 9.080586 20 C 5.645691 7.873150 2.463318 5.387460 6.876562 21 C 6.530693 8.781709 3.726326 4.831210 7.723640 22 C 7.238085 9.493529 4.871028 3.508704 8.325325 23 C 7.162124 9.377638 5.079534 2.595297 8.155007 24 C 6.362575 8.529769 4.247548 3.509266 7.353197 25 C 5.553316 7.738563 2.868489 4.832022 6.673585 26 C 3.993099 4.275920 4.420626 11.308292 4.589746 27 C 4.333109 4.331948 5.187484 11.482017 4.665101 28 C 5.394877 4.861543 6.538543 12.796513 5.475974 29 C 6.088729 5.318951 7.208884 13.881545 6.153437 30 C 5.852611 5.269510 6.681961 13.747377 6.096256 31 C 4.873276 4.766600 5.351282 12.526028 5.363113 32 H 2.099297 2.151365 6.393683 9.638006 1.080837 33 H 3.231558 2.148741 6.124025 12.220216 3.147829 34 H 3.266514 5.015813 1.926271 8.129260 4.389310 35 H 5.106436 6.101073 3.316517 10.930737 6.141689 36 H 6.955627 8.969524 3.347917 7.718633 8.262844 37 H 6.896095 9.101315 4.065794 5.634875 8.114222 38 H 8.056543 10.295760 5.827848 3.491322 9.113808 39 H 6.623660 8.678007 4.887667 3.492277 7.492226 40 H 5.165495 7.236031 2.525488 5.645538 6.256294 41 H 4.125900 4.411640 4.937720 10.681021 4.472342 42 H 7.024761 6.025706 8.283592 14.884036 6.961108 43 H 6.651675 5.946802 7.440754 14.657113 6.869706 44 H 3.262678 3.968813 4.036920 10.875145 4.124945 45 H 2.522448 4.196075 2.737421 9.113486 3.756067 46 H 5.645108 6.910094 3.002208 9.651570 6.643067 47 H 6.656263 7.875476 3.486574 10.576382 7.732280 48 H 6.074662 6.861075 4.184827 11.331521 6.938803 11 12 13 14 15 11 C 0.000000 12 C 2.522694 0.000000 13 C 3.346055 1.553552 0.000000 14 C 4.760577 2.549273 1.563837 0.000000 15 C 5.839183 3.921329 2.560272 1.535517 0.000000 16 C 5.443017 2.968023 2.521208 1.506478 2.487521 17 C 7.220728 4.774865 4.810217 3.917140 4.683984 18 C 6.668232 4.355225 4.256222 3.668888 4.359691 19 C 10.329944 8.891797 8.888900 8.909374 9.277178 20 C 7.372283 5.318689 5.261189 4.931396 5.495136 21 C 8.340800 6.338538 6.491848 6.137529 6.787134 22 C 9.211627 7.410117 7.553894 7.334002 7.902579 23 C 9.215156 7.603538 7.587632 7.528098 7.942599 24 C 8.348164 6.779858 6.569687 6.589199 6.879302 25 C 7.384015 5.594682 5.322147 5.229828 5.568203 26 C 3.218344 2.512410 1.526216 2.538103 3.003531 27 C 3.605787 3.567754 2.533153 3.629270 3.682353 28 C 4.237420 4.702525 3.806444 4.778971 4.685009 29 C 4.539662 5.064378 4.351024 5.133813 5.126176 30 C 4.232503 4.383415 3.849072 4.427629 4.658859 31 C 3.575552 3.107890 2.562995 3.125096 3.625065 32 H 3.131891 4.461687 5.200887 6.636366 7.615698 33 H 1.080477 2.854918 3.538937 4.813027 5.838247 34 H 4.374701 2.655274 1.924549 2.488102 3.075896 35 H 4.872812 2.750071 2.166484 1.092113 2.154500 36 H 8.144676 5.732863 5.869238 4.953813 5.683899 37 H 8.578886 6.487821 6.781066 6.303462 7.067089 38 H 10.039240 8.262396 8.510257 8.263382 8.882984 39 H 8.601812 7.243135 6.914421 7.064456 7.216380 40 H 6.851671 5.129269 4.619281 4.608397 4.789535 41 H 3.912819 3.807845 2.725413 3.871181 3.833195 42 H 5.363149 6.108956 5.433878 6.185466 6.094038 43 H 4.887313 5.066491 4.698356 5.102200 5.371884 44 H 2.733706 1.090369 2.190337 2.807916 4.226842 45 H 3.309038 1.090315 2.180517 2.761890 4.198651 46 H 6.023426 4.220513 2.781790 2.169513 1.092032 47 H 6.795356 4.715391 3.510909 2.171534 1.092349 48 H 5.800500 4.242389 2.824862 2.173986 1.092277 16 17 18 19 20 16 C 0.000000 17 C 2.431307 0.000000 18 C 2.226557 1.365993 0.000000 19 C 7.734899 6.613666 5.702199 0.000000 20 C 3.596572 2.537513 1.474678 4.227602 0.000000 21 C 4.716932 3.034783 2.503548 3.719587 1.400248 22 C 5.972914 4.411636 3.775463 2.453551 2.420879 23 C 6.316444 5.202720 4.266768 1.435439 2.792164 24 C 5.538485 4.939346 3.764800 2.453797 2.421011 25 C 4.155873 3.756631 2.486853 3.720113 1.399863 26 C 3.866639 6.243135 5.748606 10.259012 6.749672 27 C 4.882220 7.240944 6.555061 10.498589 7.364222 28 C 6.137892 8.534804 7.909096 11.834450 8.745741 29 C 6.585740 8.991414 8.551404 12.879955 9.539380 30 C 5.874184 8.214113 7.955374 12.694252 9.079993 31 C 4.527781 6.848288 6.598247 11.451496 7.747391 32 H 6.812086 8.021319 7.119013 8.896128 7.198931 33 H 5.697760 7.609054 7.193424 11.235029 8.049765 34 H 2.453059 4.195362 3.175598 7.072130 3.772426 35 H 2.120046 4.267295 4.329113 9.790068 5.699089 36 H 3.489711 1.079779 2.208774 6.611391 2.940059 37 H 4.822885 2.753581 2.729225 4.584746 2.161137 38 H 6.859517 5.077140 4.648616 2.675368 3.403674 39 H 6.179931 5.875682 4.633382 2.675760 3.403980 40 H 3.778659 4.023013 2.686506 4.593608 2.150936 41 H 4.904142 7.143553 6.283619 9.740692 6.905719 42 H 7.650930 10.059222 9.629246 13.898614 10.611281 43 H 6.517775 8.773172 8.654888 13.585991 9.854582 44 H 3.356328 5.095691 4.951269 9.788043 6.059526 45 H 2.579425 3.930829 3.509009 8.030041 4.423370 46 H 2.771815 4.805815 4.202429 8.590575 5.102902 47 H 2.697437 4.501055 4.416720 9.468499 5.611699 48 H 3.440358 5.716477 5.412512 10.249739 6.538516 21 22 23 24 25 21 C 0.000000 22 C 1.385601 0.000000 23 C 2.407635 1.399688 0.000000 24 C 2.789238 2.426707 1.399143 0.000000 25 C 2.414396 2.789160 2.407571 1.386120 0.000000 26 C 8.005947 9.042540 8.998239 7.904964 6.702770 27 C 8.679038 9.581331 9.337906 8.132133 7.056941 28 C 10.062235 10.964634 10.698429 9.472512 8.421730 29 C 10.818413 11.820499 11.681166 10.510711 9.378430 30 C 10.293841 11.396469 11.419724 10.343371 9.121468 31 C 8.937343 10.064405 10.147837 9.122115 7.867810 32 H 7.957158 8.390803 8.115082 7.366235 6.877932 33 H 9.046869 10.005244 10.067646 9.182947 8.135489 34 H 5.091801 5.978456 5.818426 4.709359 3.526976 35 H 6.793375 8.061469 8.385730 7.534704 6.162456 36 H 2.942638 4.261981 5.272393 5.281490 4.281292 37 H 1.084398 2.133403 3.385691 3.873401 3.401980 38 H 2.146850 1.083862 2.157579 3.408483 3.872997 39 H 3.873212 3.408592 2.157020 1.083982 2.147638 40 H 3.395687 3.872712 3.390752 2.142443 1.083568 41 H 8.239222 9.026587 8.651225 7.392710 6.419357 42 H 11.896415 12.887356 12.720019 11.529919 10.419564 43 H 11.021429 12.176230 12.282841 11.252825 9.998183 44 H 6.996830 8.149188 8.469570 7.717674 6.493504 45 H 5.341670 6.429140 6.724725 6.024373 4.851617 46 H 6.461643 7.448797 7.319178 6.159510 4.928024 47 H 6.817031 7.974607 8.117495 7.145008 5.828637 48 H 7.844138 8.946282 8.938127 7.824736 6.542651 26 27 28 29 30 26 C 0.000000 27 C 1.393749 0.000000 28 C 2.405790 1.385307 0.000000 29 C 2.825210 2.428903 1.384949 0.000000 30 C 2.443018 2.785968 2.380732 1.390394 0.000000 31 C 1.394882 2.378963 2.720500 2.394066 1.384311 32 H 5.559867 5.492863 6.270370 7.037802 7.091250 33 H 3.049831 3.543526 3.918326 3.899868 3.446054 34 H 3.196778 3.609145 4.993485 5.876988 5.634944 35 H 2.758454 4.040160 4.998694 5.055747 4.099513 36 H 7.296784 8.316136 9.604962 10.031207 9.209426 37 H 8.304596 9.118397 10.487215 11.129014 10.480113 38 H 10.013855 10.597459 11.981642 12.807376 12.337627 39 H 8.132047 8.174783 9.462112 10.593114 10.567395 40 H 5.898366 6.137745 7.480801 8.486397 8.320452 41 H 2.146035 1.081634 2.145994 3.402901 3.867496 42 H 3.908189 3.404875 2.147692 1.083161 2.162226 43 H 3.410123 3.868862 3.377269 2.162207 1.083386 44 H 2.752628 3.992857 4.928408 4.987669 4.058999 45 H 3.461356 4.469140 5.690059 6.121640 5.430973 46 H 3.332413 3.678455 4.770694 5.476137 5.248296 47 H 4.010188 4.743025 5.666751 5.989951 5.425506 48 H 2.668769 3.205909 3.956694 4.270934 3.875601 31 32 33 34 35 31 C 0.000000 32 H 6.399970 0.000000 33 H 2.983958 4.162710 0.000000 34 H 4.434785 5.025124 4.939730 0.000000 35 H 2.823869 7.125636 4.718030 3.490955 0.000000 36 H 7.845948 8.835395 8.537873 5.235588 5.212369 37 H 9.101453 8.414884 9.218472 5.622268 6.806262 38 H 10.990926 9.137260 10.836954 6.999170 8.928237 39 H 9.422607 7.414146 9.463166 4.995996 8.072205 40 H 7.124807 6.525005 7.563318 2.752458 5.623872 41 H 3.367020 5.154749 4.126480 3.169552 4.522651 42 H 3.386795 7.796246 4.661865 6.930401 6.063032 43 H 2.135602 7.883819 3.961908 6.556516 4.572209 44 H 2.821636 5.161010 2.696220 3.633664 2.562665 45 H 4.113843 4.605360 3.796715 2.539835 3.070292 46 H 4.258950 7.389770 6.180182 2.647925 3.061404 47 H 4.432672 8.586441 6.758262 3.889112 2.512489 48 H 3.076754 7.833356 5.640826 3.742932 2.474035 36 37 38 39 40 36 H 0.000000 37 H 2.336625 0.000000 38 H 4.726910 2.457385 0.000000 39 H 6.291849 4.957341 4.303471 0.000000 40 H 4.747470 4.298100 4.956557 2.472113 0.000000 41 H 8.219288 8.790088 10.065026 7.332872 5.455460 42 H 11.095132 12.212083 13.878740 11.571555 9.507828 43 H 9.719437 11.124004 13.085621 11.529243 9.238687 44 H 5.985784 7.000175 8.945370 8.242390 6.075979 45 H 4.836348 5.447318 7.241136 6.598952 4.561342 46 H 5.816675 6.899132 8.475740 6.380762 4.040674 47 H 5.393024 7.007450 8.908434 7.556017 5.157819 48 H 6.714296 8.125846 9.936784 8.085772 5.700223 41 42 43 44 45 41 H 0.000000 42 H 4.287892 0.000000 43 H 4.950474 2.518493 0.000000 44 H 4.475667 5.984619 4.538797 0.000000 45 H 4.538500 7.176806 6.087527 1.771955 0.000000 46 H 3.518078 6.436011 6.082720 4.762074 4.411306 47 H 4.911910 6.909402 6.005922 4.906891 4.853006 48 H 3.563925 5.172165 4.573784 4.424127 4.756254 46 47 48 46 H 0.000000 47 H 1.775960 0.000000 48 H 1.774633 1.771161 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2319120 0.0729728 0.0655468 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.4747324011 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4322762778 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-13308.chk" B after Tr= -0.000094 0.000004 0.000010 Rot= 1.000000 0.000000 -0.000001 0.000002 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 9.33D-15 for 3673. Iteration 1 A*A^-1 deviation from orthogonality is 2.90D-15 for 3664 3574. Iteration 1 A^-1*A deviation from unit magnitude is 9.33D-15 for 3673. Iteration 1 A^-1*A deviation from orthogonality is 3.07D-15 for 2953 902. Error on total polarization charges = 0.01037 SCF Done: E(RwB97XD) = -1794.99735037 A.U. after 4 cycles NFock= 4 Conv=0.89D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001363 0.000001942 0.000001823 2 9 0.000000077 0.000002001 0.000002002 3 9 -0.000002583 -0.000000162 0.000000111 4 8 -0.000001284 0.000001818 -0.000002524 5 7 0.000001988 -0.000001688 0.000001276 6 7 0.000001197 -0.000003881 -0.000002337 7 7 0.000002343 -0.000003656 -0.000002153 8 7 0.000000883 -0.000000419 0.000000814 9 7 0.000000319 -0.000003699 -0.000001399 10 6 0.000000330 0.000001430 0.000001308 11 6 0.000002322 0.000001485 -0.000000400 12 6 0.000001962 0.000002504 0.000000919 13 6 0.000001985 -0.000002002 0.000001031 14 6 -0.000000107 0.000001795 -0.000000023 15 6 -0.000001660 0.000000917 0.000000366 16 6 -0.000002548 -0.000000019 -0.000000031 17 6 0.000000728 0.000000574 0.000001616 18 6 -0.000000494 0.000001138 0.000000443 19 6 -0.000000649 -0.000001446 -0.000002400 20 6 0.000000076 -0.000000265 -0.000000732 21 6 0.000000587 -0.000000258 -0.000000204 22 6 0.000000251 -0.000001129 -0.000000307 23 6 0.000000372 -0.000002334 -0.000000986 24 6 -0.000000456 -0.000001864 -0.000001036 25 6 -0.000001602 -0.000000357 -0.000000559 26 6 -0.000000126 0.000000903 0.000000122 27 6 -0.000001674 0.000000302 0.000000433 28 6 0.000000493 -0.000000323 -0.000002480 29 6 -0.000000876 0.000000571 0.000001292 30 6 -0.000000734 0.000001393 0.000001054 31 6 0.000000353 0.000000744 -0.000000162 32 1 0.000002048 -0.000002757 -0.000000843 33 1 0.000001608 -0.000000264 0.000000363 34 1 -0.000001446 -0.000000797 0.000000519 35 1 0.000000200 0.000002025 0.000000565 36 1 -0.000000008 0.000001432 0.000000997 37 1 0.000000892 0.000000141 0.000000108 38 1 0.000001009 -0.000001175 -0.000000709 39 1 -0.000001165 -0.000002135 -0.000001498 40 1 -0.000001062 -0.000000963 -0.000000990 41 1 -0.000001011 -0.000000750 -0.000000473 42 1 -0.000000750 0.000000775 0.000000079 43 1 0.000000052 0.000001849 0.000001247 44 1 0.000001210 0.000000967 0.000001319 45 1 0.000001331 0.000000173 0.000000360 46 1 -0.000001895 0.000001064 0.000000241 47 1 -0.000001960 0.000002212 0.000000991 48 1 -0.000001889 0.000002187 0.000000848 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003881 RMS 0.000001388 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000002693 RMS 0.000000498 Search for a local minimum. Step number 16 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 DE= -5.78D-11 DEPred=-3.94D-10 R= 1.46D-01 Trust test= 1.46D-01 RLast= 2.69D-04 DXMaxT set to 6.31D-02 ITU= 0 0 0 0 0 -1 0 1 -1 1 1 1 0 -1 0 0 Eigenvalues --- 0.00183 0.00294 0.00343 0.00477 0.00796 Eigenvalues --- 0.00904 0.01101 0.01328 0.01547 0.01633 Eigenvalues --- 0.01799 0.01863 0.02075 0.02101 0.02122 Eigenvalues --- 0.02156 0.02164 0.02190 0.02192 0.02204 Eigenvalues --- 0.02215 0.02219 0.02224 0.02239 0.02243 Eigenvalues --- 0.02252 0.02269 0.02277 0.02295 0.02361 Eigenvalues --- 0.02451 0.02514 0.02554 0.03007 0.04350 Eigenvalues --- 0.04569 0.04967 0.05160 0.05434 0.05549 Eigenvalues --- 0.05629 0.05928 0.06021 0.06225 0.06622 Eigenvalues --- 0.07107 0.08414 0.08495 0.09522 0.12700 Eigenvalues --- 0.15362 0.15711 0.15908 0.15987 0.15999 Eigenvalues --- 0.16000 0.16001 0.16001 0.16003 0.16007 Eigenvalues --- 0.16015 0.16063 0.16233 0.17150 0.17876 Eigenvalues --- 0.19012 0.19487 0.20596 0.22022 0.22379 Eigenvalues --- 0.22733 0.22939 0.23337 0.23430 0.24052 Eigenvalues --- 0.24126 0.24686 0.24794 0.24946 0.24976 Eigenvalues --- 0.25038 0.25253 0.25502 0.25899 0.26250 Eigenvalues --- 0.27466 0.27941 0.29273 0.30115 0.30504 Eigenvalues --- 0.31039 0.32889 0.34466 0.34497 0.34586 Eigenvalues --- 0.34620 0.34654 0.34832 0.35060 0.35401 Eigenvalues --- 0.35481 0.35504 0.35544 0.35575 0.35609 Eigenvalues --- 0.35659 0.35839 0.35908 0.36092 0.36478 Eigenvalues --- 0.39915 0.40191 0.40692 0.42170 0.42616 Eigenvalues --- 0.43148 0.43814 0.45632 0.45897 0.46656 Eigenvalues --- 0.46773 0.47007 0.47120 0.47238 0.47685 Eigenvalues --- 0.48117 0.48234 0.49578 0.51197 0.52433 Eigenvalues --- 0.53041 0.53821 0.54438 0.56449 0.59835 Eigenvalues --- 0.64317 0.67419 1.28509 En-DIIS/RFO-DIIS IScMMF= 0 using points: 16 15 14 13 12 RFO step: Lambda=-1.27141023D-10. DidBck=T Rises=F RFO-DIIS coefs: 0.64763 0.36343 0.00316 -0.01008 -0.00414 Iteration 1 RMS(Cart)= 0.00001390 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27539 0.00000 0.00000 0.00000 0.00000 3.27539 R2 3.24657 0.00000 0.00000 0.00000 0.00000 3.24657 R3 2.55986 0.00000 0.00000 0.00000 0.00000 2.55986 R4 2.54147 0.00000 0.00000 0.00000 0.00000 2.54147 R5 2.65407 0.00000 0.00000 0.00000 0.00000 2.65407 R6 1.84110 0.00000 0.00000 0.00000 0.00000 1.84110 R7 2.55559 0.00000 0.00000 0.00000 0.00000 2.55559 R8 2.54013 0.00000 0.00000 0.00000 0.00000 2.54013 R9 2.73568 0.00000 0.00000 0.00000 0.00000 2.73568 R10 2.49454 0.00000 0.00000 0.00000 0.00000 2.49454 R11 2.56897 0.00000 0.00000 0.00000 0.00000 2.56897 R12 2.49730 0.00000 0.00000 0.00000 0.00000 2.49730 R13 2.46222 0.00000 0.00000 0.00000 0.00000 2.46222 R14 2.60716 0.00000 0.00000 0.00000 0.00000 2.60716 R15 2.19181 0.00000 0.00000 0.00000 0.00000 2.19181 R16 2.04249 0.00000 0.00000 0.00000 0.00000 2.04249 R17 2.04181 0.00000 0.00000 0.00000 0.00000 2.04181 R18 2.93579 0.00000 0.00000 0.00000 0.00000 2.93579 R19 2.06050 0.00000 0.00000 0.00000 0.00000 2.06050 R20 2.06040 0.00000 0.00000 0.00000 0.00000 2.06040 R21 2.95522 0.00000 0.00000 0.00000 0.00000 2.95522 R22 2.88413 0.00000 0.00000 0.00000 0.00000 2.88413 R23 2.90171 0.00000 0.00000 0.00000 0.00000 2.90171 R24 2.84683 0.00000 0.00000 0.00000 0.00000 2.84683 R25 2.06379 0.00000 0.00000 0.00000 0.00000 2.06379 R26 2.06364 0.00000 0.00000 0.00000 0.00000 2.06364 R27 2.06424 0.00000 0.00000 0.00000 0.00000 2.06424 R28 2.06411 0.00000 0.00000 0.00000 0.00000 2.06410 R29 2.58135 0.00000 0.00000 0.00000 0.00000 2.58135 R30 2.04049 0.00000 0.00000 0.00000 0.00000 2.04049 R31 2.78674 0.00000 0.00000 0.00000 0.00000 2.78674 R32 2.71259 0.00000 0.00000 0.00000 0.00000 2.71258 R33 2.64609 0.00000 0.00000 0.00000 0.00000 2.64609 R34 2.64536 0.00000 0.00000 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-3.11602 D88 0.01590 0.00000 0.00000 0.00000 0.00000 0.01590 D89 3.13798 0.00000 0.00000 0.00000 0.00000 3.13798 D90 0.00040 0.00000 0.00000 0.00000 0.00000 0.00040 D91 0.00603 0.00000 0.00000 0.00000 0.00000 0.00603 D92 -3.13154 0.00000 0.00000 0.00000 0.00000 -3.13154 D93 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D94 0.00317 0.00000 0.00000 0.00000 0.00000 0.00317 D95 -0.00401 0.00000 0.00000 0.00000 0.00000 -0.00402 D96 3.14074 0.00000 0.00000 0.00000 0.00000 3.14074 D97 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00001 D98 -3.13508 0.00000 0.00000 0.00000 0.00000 -3.13507 D99 3.13840 0.00000 0.00000 0.00000 0.00000 3.13840 D100 0.00334 0.00000 0.00000 0.00000 0.00000 0.00335 D101 -3.10965 0.00000 0.00000 0.00000 0.00000 -3.10965 D102 0.02720 0.00000 0.00000 0.00000 0.00000 0.02720 D103 0.00175 0.00000 0.00000 0.00000 0.00000 0.00176 D104 3.13861 0.00000 0.00000 0.00000 0.00000 3.13861 D105 -0.02215 0.00000 0.00000 0.00001 0.00000 -0.02215 D106 3.10872 0.00000 0.00000 0.00000 0.00000 3.10872 D107 -3.13280 0.00000 0.00000 0.00000 0.00000 -3.13280 D108 -0.00193 0.00000 0.00000 0.00000 0.00000 -0.00193 D109 3.13917 0.00000 0.00000 0.00000 0.00000 3.13917 D110 -0.00043 0.00000 0.00000 0.00000 0.00000 -0.00043 D111 0.00236 0.00000 0.00000 0.00000 0.00000 0.00235 D112 -3.13725 0.00000 0.00000 0.00000 0.00000 -3.13725 D113 -3.14043 0.00000 0.00000 0.00000 0.00000 -3.14042 D114 0.00062 0.00000 0.00000 0.00000 0.00000 0.00062 D115 -0.00083 0.00000 0.00000 0.00000 0.00000 -0.00083 D116 3.14022 0.00000 0.00000 0.00000 0.00000 3.14022 D117 0.00069 0.00000 0.00000 0.00000 0.00000 0.00069 D118 3.14116 0.00000 0.00000 0.00000 0.00000 3.14116 D119 -3.14036 0.00000 0.00000 0.00000 0.00000 -3.14035 D120 0.00012 0.00000 0.00000 0.00000 0.00000 0.00012 D121 3.13177 0.00000 0.00000 0.00000 0.00000 3.13176 D122 0.00071 0.00000 0.00000 0.00000 0.00000 0.00071 D123 -0.00873 0.00000 0.00000 0.00000 0.00000 -0.00873 D124 -3.13978 0.00000 0.00000 0.00000 0.00000 -3.13978 Item Value Threshold Converged? Maximum Force 0.000003 0.000002 NO 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=-1.730131D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992902 7.927686 6.677245 2 9 0 -2.007016 10.812330 2.835651 3 9 0 2.412059 9.469458 -0.000092 4 8 0 1.072989 8.393427 4.471217 5 7 0 1.117242 11.169717 5.084425 6 7 0 2.151794 10.906559 5.914680 7 7 0 2.699601 12.550907 4.462327 8 7 0 -0.511384 7.358182 6.486232 9 7 0 3.789788 4.281857 11.978592 10 6 0 3.071510 11.759359 5.503102 11 6 0 1.464011 12.145358 4.227286 12 6 0 -0.104883 10.396139 5.145319 13 6 0 -0.064479 9.169023 4.193438 14 6 0 -1.365195 8.319446 4.372166 15 6 0 -1.373760 7.104245 3.433538 16 6 0 -1.499381 7.859307 5.800363 17 6 0 -2.209265 7.235652 8.040539 18 6 0 -0.890948 7.007095 7.765332 19 6 0 2.997844 4.744216 11.268436 20 6 0 0.109682 6.428964 8.681399 21 6 0 -0.108383 6.398471 10.064227 22 6 0 0.832836 5.843622 10.916366 23 6 0 2.017506 5.316151 10.389624 24 6 0 2.251262 5.348873 9.010534 25 6 0 1.300582 5.902550 8.167338 26 6 0 0.062467 9.652386 2.751362 27 6 0 1.187997 9.325465 1.997147 28 6 0 1.313277 9.799689 0.701580 29 6 0 0.352957 10.600271 0.105812 30 6 0 -0.775587 10.932577 0.846864 31 6 0 -0.899257 10.457743 2.141296 32 1 0 4.042606 11.816688 5.974159 33 1 0 0.794506 12.524771 3.468840 34 1 0 0.904684 7.946526 5.320423 35 1 0 -2.219795 8.957038 4.135852 36 1 0 -2.757780 7.022032 8.945756 37 1 0 -1.011544 6.825621 10.485845 38 1 0 0.658261 5.825488 11.985923 39 1 0 3.169966 4.940352 8.605431 40 1 0 1.475391 5.924200 7.098182 41 1 0 1.961310 8.705449 2.430159 42 1 0 0.485463 10.953807 -0.909418 43 1 0 -1.558916 11.555846 0.432550 44 1 0 -0.946222 11.045155 4.900716 45 1 0 -0.210269 10.061439 6.177625 46 1 0 -0.494585 6.482328 3.614663 47 1 0 -2.270367 6.502887 3.599942 48 1 0 -1.365037 7.426654 2.389964 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.904181 0.000000 3 F 8.727972 5.419683 0.000000 4 O 4.649187 4.244125 4.789944 0.000000 5 N 5.471848 3.865966 5.515410 2.843548 0.000000 6 N 5.993588 5.175422 6.092415 3.092448 1.352358 7 N 7.660590 5.274559 5.430579 4.464368 2.190560 8 N 2.553185 5.243547 7.421348 2.764462 4.375532 9 N 9.348862 12.642918 13.126241 8.980349 10.105179 10 C 7.268936 5.814085 5.996972 4.048255 2.083779 11 C 6.607204 3.970093 5.092147 3.780131 1.344178 12 C 4.096427 3.020908 5.802498 2.419225 1.447660 13 C 4.035577 2.884006 4.879466 1.404472 2.488594 14 C 2.848912 2.997879 5.891249 2.441316 3.846276 15 C 3.717703 3.808987 5.631738 2.953870 5.045649 16 C 1.733264 4.215158 7.178943 2.944316 4.279964 17 C 1.718012 6.318574 9.539301 4.985347 5.939791 18 C 2.539613 6.326704 8.790615 4.078009 5.342987 19 C 8.191615 11.531803 12.233184 7.951351 9.114039 20 C 3.986079 7.607041 9.482290 4.744755 6.035572 21 C 4.704317 8.679820 10.820079 6.054523 7.004668 22 C 6.078630 9.902059 11.610758 6.935353 7.903145 23 C 6.760626 10.171886 11.196063 6.737157 7.951091 24 C 6.292517 9.279626 9.909413 5.591335 7.112141 25 C 4.975496 7.966996 8.981377 4.462911 6.105817 26 C 5.265210 2.373886 3.622781 2.358820 2.976243 27 C 6.429388 3.622425 2.346918 2.646308 3.596882 28 C 7.599747 4.074806 1.344886 4.030568 4.596166 29 C 7.843546 3.614756 2.351563 4.944226 5.069022 30 C 6.923814 2.342254 3.608203 4.795878 4.647145 31 C 5.599945 1.354618 4.065349 3.685063 3.638019 32 H 8.069514 6.888896 6.622676 4.774534 3.125373 33 H 6.765465 3.343936 4.897438 4.260318 2.133177 34 H 4.127045 4.781727 5.735798 0.974267 3.238801 35 H 2.848849 2.275501 6.230785 3.357462 4.114796 36 H 2.453902 7.229343 10.618161 6.047894 6.865054 37 H 4.432354 8.683909 11.343095 6.555840 7.251085 38 H 6.777336 10.756382 12.649857 7.952176 8.740830 39 H 7.114985 9.724795 9.754090 5.780378 7.444202 40 H 4.914955 7.361396 7.989475 3.627665 5.630181 41 H 6.571672 4.511206 2.587084 2.247753 3.718897 42 H 8.877719 4.500890 2.596524 5.987651 6.030913 43 H 7.363157 2.555094 4.506532 5.765297 5.380600 44 H 4.130808 2.333234 6.146445 3.360557 2.075367 45 H 3.541974 3.867935 6.737301 2.709398 2.045885 46 H 4.208332 4.652228 5.517063 2.615965 5.170087 47 H 3.467262 4.384609 6.609531 3.938437 5.954736 48 H 4.613215 3.474705 4.914455 3.348169 5.237589 6 7 8 9 10 6 N 0.000000 7 N 2.261261 0.000000 8 N 4.473273 6.432030 0.000000 9 N 9.129114 11.227640 7.624295 0.000000 10 C 1.320054 1.359440 5.759691 9.917707 0.000000 11 C 2.203399 1.321514 5.649963 11.283910 2.088243 12 C 2.438244 3.602032 3.345516 9.962255 3.475032 13 C 3.300541 4.376024 2.955634 9.967366 4.273113 14 C 4.630519 5.868215 2.474327 10.036617 5.726811 15 C 5.748321 6.878721 3.182313 10.375261 6.761184 16 C 4.757089 6.436840 1.302950 8.885041 6.015964 17 C 6.083886 8.071710 2.305143 7.760271 7.401965 18 C 5.281005 7.384832 1.379648 6.862052 6.588078 19 C 8.206886 10.361297 6.482051 1.159858 9.080569 20 C 5.645690 7.873146 2.463316 5.387460 6.876562 21 C 6.530697 8.781715 3.726326 4.831209 7.723646 22 C 7.238083 9.493529 4.871028 3.508703 8.325325 23 C 7.162110 9.377622 5.079532 2.595296 8.154995 24 C 6.362553 8.529741 4.247545 3.509267 7.353177 25 C 5.553299 7.738540 2.868485 4.832023 6.673570 26 C 3.993096 4.275898 4.420625 11.308283 4.589744 27 C 4.333108 4.331921 5.187484 11.482009 4.665103 28 C 5.394876 4.861514 6.538543 12.796506 5.475976 29 C 6.088725 5.318923 7.208882 13.881536 6.153434 30 C 5.852606 5.269487 6.681958 13.747366 6.096251 31 C 4.873271 4.766582 5.351280 12.526017 5.363109 32 H 2.099296 2.151365 6.393694 9.637987 1.080837 33 H 3.231559 2.148741 6.124022 12.220197 3.147829 34 H 3.266530 5.015813 1.926268 8.129258 4.389328 35 H 5.106432 6.101060 3.316518 10.930735 6.141684 36 H 6.955638 8.969538 3.347918 7.718633 8.262854 37 H 6.896108 9.101333 4.065795 5.634875 8.114236 38 H 8.056545 10.295767 5.827849 3.491320 9.113811 39 H 6.623628 8.677966 4.887663 3.492278 7.492196 40 H 5.165472 7.235998 2.525483 5.645540 6.256274 41 H 4.125900 4.411613 4.937719 10.681014 4.472347 42 H 7.024756 6.025677 8.283590 14.884027 6.961104 43 H 6.651668 5.946782 7.440751 14.657101 6.869699 44 H 3.262673 3.968816 4.036919 10.875123 4.124940 45 H 2.522441 4.196074 2.737428 9.113464 3.756059 46 H 5.645106 6.910066 3.002217 9.651592 6.643064 47 H 6.656263 7.875458 3.486576 10.576399 7.732281 48 H 6.074657 6.861045 4.184832 11.331537 6.938797 11 12 13 14 15 11 C 0.000000 12 C 2.522693 0.000000 13 C 3.346043 1.553552 0.000000 14 C 4.760567 2.549275 1.563837 0.000000 15 C 5.839161 3.921328 2.560268 1.535517 0.000000 16 C 5.443023 2.968034 2.521212 1.506480 2.487521 17 C 7.220738 4.774872 4.810220 3.917145 4.683993 18 C 6.668235 4.355226 4.256221 3.668890 4.359701 19 C 10.329925 8.891778 8.888888 8.909373 9.277192 20 C 7.372278 5.318682 5.261183 4.931396 5.495148 21 C 8.340805 6.338535 6.491845 6.137531 6.787145 22 C 9.211626 7.410109 7.553889 7.334003 7.902592 23 C 9.215142 7.603523 7.587622 7.528097 7.942613 24 C 8.348140 6.779838 6.569674 6.589197 6.879317 25 C 7.383994 5.594665 5.322135 5.229826 5.568217 26 C 3.218321 2.512410 1.526217 2.538100 3.003520 27 C 3.605760 3.567754 2.533153 3.629267 3.682342 28 C 4.237392 4.702525 3.806445 4.778967 4.684995 29 C 4.539634 5.064377 4.351024 5.133808 5.126159 30 C 4.232480 4.383414 3.849072 4.427623 4.658843 31 C 3.575533 3.107890 2.562995 3.125091 3.625051 32 H 3.131891 4.461681 5.200889 6.636368 7.615700 33 H 1.080477 2.854918 3.538918 4.813009 5.838213 34 H 4.374699 2.655276 1.924544 2.488093 3.075887 35 H 4.872799 2.750070 2.166481 1.092112 2.154499 36 H 8.144689 5.732870 5.869240 4.953818 5.683910 37 H 8.578901 6.487824 6.781066 6.303464 7.067098 38 H 10.039245 8.262391 8.510253 8.263383 8.882996 39 H 8.601777 7.243110 6.914404 7.064453 7.216396 40 H 6.851641 5.129248 4.619266 4.608394 4.789550 41 H 3.912793 3.807844 2.725412 3.871178 3.833186 42 H 5.363122 6.108955 5.433878 6.185460 6.094022 43 H 4.887293 5.066490 4.698355 5.102194 5.371868 44 H 2.733711 1.090368 2.190339 2.807916 4.226840 45 H 3.309041 1.090315 2.180518 2.761897 4.198657 46 H 6.023398 4.220509 2.781780 2.169511 1.092033 47 H 6.795338 4.715392 3.510905 2.171533 1.092348 48 H 5.800468 4.242382 2.824857 2.173983 1.092277 16 17 18 19 20 16 C 0.000000 17 C 2.431310 0.000000 18 C 2.226558 1.365993 0.000000 19 C 7.734898 6.613665 5.702198 0.000000 20 C 3.596572 2.537511 1.474677 4.227602 0.000000 21 C 4.716933 3.034781 2.503547 3.719587 1.400248 22 C 5.972915 4.411634 3.775462 2.453550 2.420879 23 C 6.316443 5.202719 4.266768 1.435438 2.792164 24 C 5.538483 4.939345 3.764799 2.453796 2.421010 25 C 4.155871 3.756630 2.486852 3.720113 1.399862 26 C 3.866641 6.243137 5.748605 10.259002 6.749668 27 C 4.882221 7.240946 6.555061 10.498581 7.364218 28 C 6.137892 8.534805 7.909096 11.834442 8.745738 29 C 6.585739 8.991414 8.551401 12.879945 9.539375 30 C 5.874183 8.214112 7.955371 12.694241 9.079987 31 C 4.527780 6.848289 6.598245 11.451484 7.747384 32 H 6.812099 8.021328 7.119020 8.896109 7.198931 33 H 5.697761 7.609063 7.193424 11.235009 8.049759 34 H 2.453055 4.195361 3.175596 7.072126 3.772424 35 H 2.120049 4.267301 4.329115 9.790065 5.699089 36 H 3.489713 1.079779 2.208775 6.611392 2.940060 37 H 4.822886 2.753577 2.729224 4.584745 2.161136 38 H 6.859518 5.077138 4.648616 2.675367 3.403675 39 H 6.179928 5.875682 4.633381 2.675759 3.403980 40 H 3.778656 4.023013 2.686505 4.593609 2.150935 41 H 4.904143 7.143554 6.283618 9.740683 6.905716 42 H 7.650928 10.059222 9.629244 13.898604 10.611276 43 H 6.517773 8.773170 8.654884 13.585978 9.854575 44 H 3.356334 5.095692 4.951264 9.788021 6.059514 45 H 2.579443 3.930841 3.509012 8.030019 4.423362 46 H 2.771817 4.805830 4.202445 8.590596 5.102921 47 H 2.697433 4.501064 4.416729 9.468515 5.611711 48 H 3.440357 5.716484 5.412520 10.249754 6.538527 21 22 23 24 25 21 C 0.000000 22 C 1.385601 0.000000 23 C 2.407635 1.399689 0.000000 24 C 2.789238 2.426707 1.399143 0.000000 25 C 2.414396 2.789160 2.407571 1.386120 0.000000 26 C 8.005944 9.042535 8.998231 7.904952 6.702760 27 C 8.679037 9.581328 9.337899 8.132123 7.056932 28 C 10.062235 10.964632 10.698423 9.472502 8.421722 29 C 10.818410 11.820494 11.681157 10.510700 9.378421 30 C 10.293836 11.396463 11.419714 10.343358 9.121457 31 C 8.937338 10.064399 10.147827 9.122102 7.867799 32 H 7.957163 8.390802 8.115069 7.366214 6.877918 33 H 9.046872 10.005242 10.067630 9.182920 8.135466 34 H 5.091803 5.978457 5.818423 4.709351 3.526967 35 H 6.793376 8.061469 8.385729 7.534701 6.162453 36 H 2.942637 4.261981 5.272395 5.281492 4.281294 37 H 1.084398 2.133403 3.385691 3.873400 3.401979 38 H 2.146850 1.083862 2.157578 3.408483 3.872997 39 H 3.873212 3.408592 2.157019 1.083982 2.147638 40 H 3.395687 3.872712 3.390752 2.142444 1.083568 41 H 8.239221 9.026584 8.651218 7.392699 6.419348 42 H 11.896412 12.887352 12.720011 11.529908 10.419554 43 H 11.021423 12.176222 12.282830 11.252812 9.998171 44 H 6.996821 8.149174 8.469551 7.717651 6.493484 45 H 5.341666 6.429131 6.724707 6.024349 4.851596 46 H 6.461661 7.448816 7.319199 6.159531 4.928044 47 H 6.817042 7.974620 8.117511 7.145025 5.828652 48 H 7.844147 8.946294 8.938142 7.824751 6.542665 26 27 28 29 30 26 C 0.000000 27 C 1.393749 0.000000 28 C 2.405791 1.385307 0.000000 29 C 2.825209 2.428902 1.384949 0.000000 30 C 2.443018 2.785968 2.380733 1.390394 0.000000 31 C 1.394882 2.378963 2.720501 2.394065 1.384310 32 H 5.559867 5.492869 6.270376 7.037803 7.091247 33 H 3.049795 3.543483 3.918281 3.899823 3.446017 34 H 3.196773 3.609142 4.993483 5.876983 5.634939 35 H 2.758449 4.040155 4.998688 5.055738 4.099504 36 H 7.296786 8.316138 9.604964 10.031206 9.209425 37 H 8.304597 9.118399 10.487217 11.129013 10.480111 38 H 10.013852 10.597458 11.981641 12.807373 12.337622 39 H 8.132032 8.174769 9.462100 10.593099 10.567380 40 H 5.898353 6.137733 7.480790 8.486386 8.320440 41 H 2.146035 1.081634 2.145995 3.402901 3.867496 42 H 3.908188 3.404874 2.147691 1.083161 2.162226 43 H 3.410122 3.868862 3.377270 2.162207 1.083386 44 H 2.752632 3.992861 4.928414 4.987674 4.059003 45 H 3.461356 4.469139 5.690059 6.121639 5.430974 46 H 3.332396 3.678434 4.770671 5.476114 5.248275 47 H 4.010180 4.743014 5.666737 5.989935 5.425491 48 H 2.668756 3.205897 3.956678 4.270913 3.875578 31 32 33 34 35 31 C 0.000000 32 H 6.399967 0.000000 33 H 2.983925 4.162710 0.000000 34 H 4.434779 5.025145 4.939719 0.000000 35 H 2.823861 7.125632 4.718012 3.490947 0.000000 36 H 7.845948 8.835405 8.537886 5.235588 5.212375 37 H 9.101452 8.414897 9.218486 5.622272 6.806263 38 H 10.990920 9.137263 10.836958 6.999173 8.928237 39 H 9.422592 7.414114 9.463128 4.995985 8.072202 40 H 7.124794 6.524986 7.563284 2.752442 5.623869 41 H 3.367020 5.154758 4.126440 3.169550 4.522646 42 H 3.386795 7.796246 4.661821 6.930397 6.063024 43 H 2.135601 7.883813 3.961877 6.556509 4.572200 44 H 2.821641 5.161003 2.696232 3.633663 2.562662 45 H 4.113844 4.605349 3.796721 2.539837 3.070299 46 H 4.258932 7.389772 6.180141 2.647914 3.061402 47 H 4.432660 8.586443 6.758233 3.889099 2.512492 48 H 3.076733 7.833355 5.640779 3.742925 2.474027 36 37 38 39 40 36 H 0.000000 37 H 2.336620 0.000000 38 H 4.726909 2.457386 0.000000 39 H 6.291852 4.957340 4.303470 0.000000 40 H 4.747473 4.298100 4.956557 2.472113 0.000000 41 H 8.219289 8.790090 10.065025 7.332857 5.455447 42 H 11.095132 12.212083 13.878737 11.571541 9.507816 43 H 9.719436 11.124000 13.085614 11.529227 9.238675 44 H 5.985785 7.000172 8.945359 8.242363 6.075957 45 H 4.836359 5.447323 7.241129 6.598922 4.561318 46 H 5.816691 6.899148 8.475759 6.380784 4.040696 47 H 5.393034 7.007457 8.908446 7.556035 5.157835 48 H 6.714303 8.125853 9.936795 8.085789 5.700238 41 42 43 44 45 41 H 0.000000 42 H 4.287891 0.000000 43 H 4.950474 2.518494 0.000000 44 H 4.475669 5.984623 4.538800 0.000000 45 H 4.538498 7.176805 6.087527 1.771954 0.000000 46 H 3.518059 6.435987 6.082700 4.762069 4.411309 47 H 4.911900 6.909386 6.005908 4.906890 4.853014 48 H 3.563919 5.172145 4.573761 4.424119 4.756254 46 47 48 46 H 0.000000 47 H 1.775961 0.000000 48 H 1.774634 1.771162 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2319122 0.0729730 0.0655469 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.4761150729 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4336588593 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-13308.chk" B after Tr= 0.000000 -0.000007 0.000008 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 6.88D-15 for 3650. Iteration 1 A*A^-1 deviation from orthogonality is 2.48D-15 for 3052 2950. Iteration 1 A^-1*A deviation from unit magnitude is 6.88D-15 for 3650. Iteration 1 A^-1*A deviation from orthogonality is 2.35D-15 for 2802 2683. Error on total polarization charges = 0.01037 SCF Done: E(RwB97XD) = -1794.99735037 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 0.000000899 0.000001770 0.000001354 2 9 0.000000132 0.000002046 0.000001581 3 9 -0.000002271 -0.000000315 -0.000000194 4 8 -0.000001133 0.000000859 -0.000000766 5 7 0.000001857 -0.000001484 0.000000371 6 7 0.000000577 -0.000000803 -0.000000575 7 7 0.000001695 -0.000000995 0.000000366 8 7 0.000000664 -0.000000090 0.000000352 9 7 0.000000006 -0.000003313 -0.000001824 10 6 0.000002829 -0.000001964 -0.000001236 11 6 0.000002368 -0.000000085 -0.000000397 12 6 0.000001194 0.000001211 0.000000578 13 6 0.000001086 -0.000000898 0.000000318 14 6 -0.000000581 0.000000997 0.000000554 15 6 -0.000001488 0.000000963 0.000000397 16 6 -0.000001862 0.000001472 0.000000299 17 6 0.000000427 0.000001197 0.000001110 18 6 -0.000000353 0.000000620 0.000000336 19 6 -0.000000162 -0.000002147 -0.000001736 20 6 0.000000203 -0.000000421 -0.000000392 21 6 0.000000611 -0.000000328 -0.000000106 22 6 0.000000345 -0.000001028 -0.000000543 23 6 0.000000023 -0.000001965 -0.000001231 24 6 -0.000000432 -0.000001871 -0.000001046 25 6 -0.000001164 -0.000000672 -0.000000592 26 6 -0.000000508 0.000000677 0.000000105 27 6 -0.000001249 0.000000161 0.000000111 28 6 -0.000000133 -0.000000086 -0.000001380 29 6 -0.000000800 0.000000628 0.000000875 30 6 -0.000000568 0.000001431 0.000000760 31 6 0.000000230 0.000000968 0.000000314 32 1 0.000002209 -0.000002501 -0.000000950 33 1 0.000001627 -0.000000238 0.000000362 34 1 -0.000000544 -0.000000702 0.000000198 35 1 -0.000000063 0.000001845 0.000000975 36 1 0.000000198 0.000001487 0.000000910 37 1 0.000000877 0.000000160 0.000000196 38 1 0.000000934 -0.000001165 -0.000000609 39 1 -0.000001114 -0.000002203 -0.000001579 40 1 -0.000001012 -0.000000960 -0.000000939 41 1 -0.000001078 -0.000000641 -0.000000630 42 1 -0.000000931 0.000000795 0.000000186 43 1 0.000000009 0.000001875 0.000001120 44 1 0.000001193 0.000000975 0.000001037 45 1 0.000001396 0.000000046 0.000000361 46 1 -0.000002148 0.000000935 0.000000069 47 1 -0.000002053 0.000001986 0.000000855 48 1 -0.000001942 0.000001772 0.000000672 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003313 RMS 0.000001151 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000001079 RMS 0.000000189 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= -1.86D-10 DEPred=-1.73D-10 R= 1.08D+00 Trust test= 1.08D+00 RLast= 8.58D-05 DXMaxT set to 6.31D-02 ITU= 0 0 0 0 0 0 -1 0 1 -1 1 1 1 0 -1 0 0 Eigenvalues --- 0.00185 0.00291 0.00338 0.00615 0.00832 Eigenvalues --- 0.00908 0.01086 0.01330 0.01516 0.01634 Eigenvalues --- 0.01799 0.01866 0.02042 0.02102 0.02112 Eigenvalues --- 0.02156 0.02163 0.02190 0.02193 0.02204 Eigenvalues --- 0.02215 0.02218 0.02224 0.02240 0.02243 Eigenvalues --- 0.02253 0.02269 0.02277 0.02297 0.02370 Eigenvalues --- 0.02427 0.02499 0.02566 0.03056 0.04347 Eigenvalues --- 0.04715 0.04977 0.05213 0.05433 0.05555 Eigenvalues --- 0.05631 0.05935 0.06068 0.06615 0.07081 Eigenvalues --- 0.07268 0.08411 0.08514 0.09510 0.12716 Eigenvalues --- 0.15423 0.15662 0.15838 0.15951 0.15997 Eigenvalues --- 0.15999 0.16000 0.16001 0.16003 0.16006 Eigenvalues --- 0.16021 0.16036 0.16207 0.17113 0.17978 Eigenvalues --- 0.19091 0.19713 0.20565 0.22011 0.22190 Eigenvalues --- 0.22703 0.22944 0.23300 0.23382 0.23933 Eigenvalues --- 0.24127 0.24644 0.24697 0.24887 0.24982 Eigenvalues --- 0.25025 0.25102 0.25512 0.25907 0.26368 Eigenvalues --- 0.27233 0.27998 0.29238 0.30073 0.30387 Eigenvalues --- 0.31455 0.32891 0.34418 0.34553 0.34596 Eigenvalues --- 0.34650 0.34731 0.34854 0.35059 0.35389 Eigenvalues --- 0.35454 0.35504 0.35558 0.35579 0.35612 Eigenvalues --- 0.35616 0.35838 0.35907 0.36085 0.36476 Eigenvalues --- 0.39562 0.40183 0.40860 0.42109 0.42596 Eigenvalues --- 0.43096 0.43910 0.45272 0.45852 0.46707 Eigenvalues --- 0.46775 0.47000 0.47116 0.47254 0.47634 Eigenvalues --- 0.47861 0.48237 0.49777 0.50820 0.52352 Eigenvalues --- 0.53034 0.53692 0.54058 0.56165 0.59743 Eigenvalues --- 0.64181 0.67249 1.28330 En-DIIS/RFO-DIIS IScMMF= 0 using points: 17 16 15 14 13 RFO step: Lambda=-1.96130715D-11. DidBck=F Rises=F RFO-DIIS coefs: 0.93658 0.02094 -0.04049 0.06732 0.01565 Iteration 1 RMS(Cart)= 0.00001916 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27539 0.00000 0.00000 0.00000 0.00000 3.27539 R2 3.24657 0.00000 0.00000 0.00000 0.00000 3.24657 R3 2.55986 0.00000 0.00000 0.00000 0.00000 2.55986 R4 2.54147 0.00000 0.00000 0.00000 0.00000 2.54146 R5 2.65407 0.00000 0.00000 0.00000 0.00000 2.65407 R6 1.84110 0.00000 0.00000 0.00000 0.00000 1.84110 R7 2.55559 0.00000 0.00000 0.00000 0.00000 2.55559 R8 2.54013 0.00000 0.00000 0.00000 0.00000 2.54013 R9 2.73568 0.00000 0.00000 0.00000 0.00000 2.73568 R10 2.49454 0.00000 0.00000 0.00000 0.00000 2.49454 R11 2.56897 0.00000 0.00000 0.00000 0.00000 2.56897 R12 2.49730 0.00000 0.00000 0.00000 0.00000 2.49730 R13 2.46222 0.00000 0.00000 0.00000 0.00000 2.46222 R14 2.60716 0.00000 0.00000 0.00000 0.00000 2.60716 R15 2.19181 0.00000 0.00000 0.00000 0.00000 2.19181 R16 2.04249 0.00000 0.00000 0.00000 0.00000 2.04249 R17 2.04181 0.00000 0.00000 0.00000 0.00000 2.04181 R18 2.93579 0.00000 0.00000 0.00000 0.00000 2.93579 R19 2.06050 0.00000 0.00000 0.00000 0.00000 2.06050 R20 2.06040 0.00000 0.00000 0.00000 0.00000 2.06040 R21 2.95522 0.00000 0.00000 0.00000 0.00000 2.95522 R22 2.88413 0.00000 0.00000 0.00000 0.00000 2.88413 R23 2.90171 0.00000 0.00000 0.00000 0.00000 2.90171 R24 2.84683 0.00000 0.00000 0.00000 0.00000 2.84683 R25 2.06379 0.00000 0.00000 0.00000 0.00000 2.06379 R26 2.06364 0.00000 0.00000 0.00000 0.00000 2.06364 R27 2.06424 0.00000 0.00000 0.00000 0.00000 2.06424 R28 2.06410 0.00000 0.00000 0.00000 0.00000 2.06410 R29 2.58135 0.00000 0.00000 0.00000 0.00000 2.58135 R30 2.04049 0.00000 0.00000 0.00000 0.00000 2.04049 R31 2.78674 0.00000 0.00000 0.00000 0.00000 2.78674 R32 2.71258 0.00000 0.00000 0.00000 0.00000 2.71258 R33 2.64609 0.00000 0.00000 0.00000 0.00000 2.64609 R34 2.64536 0.00000 0.00000 0.00000 0.00000 2.64535 R35 2.61841 0.00000 0.00000 0.00000 0.00000 2.61841 R36 2.04922 0.00000 0.00000 0.00000 0.00000 2.04922 R37 2.64503 0.00000 0.00000 0.00000 0.00000 2.64503 R38 2.04820 0.00000 0.00000 0.00000 0.00000 2.04820 R39 2.64400 0.00000 0.00000 0.00000 0.00000 2.64400 R40 2.61939 0.00000 0.00000 0.00000 0.00000 2.61939 R41 2.04843 0.00000 0.00000 0.00000 0.00000 2.04843 R42 2.04765 0.00000 0.00000 0.00000 0.00000 2.04765 R43 2.63380 0.00000 0.00000 0.00000 0.00000 2.63380 R44 2.63594 0.00000 0.00000 0.00000 0.00000 2.63594 R45 2.61785 0.00000 0.00000 0.00000 0.00000 2.61785 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61717 0.00000 0.00000 0.00000 0.00000 2.61717 R48 2.62746 0.00000 0.00000 0.00000 0.00000 2.62746 R49 2.04688 0.00000 0.00000 0.00000 0.00000 2.04688 R50 2.61597 0.00000 0.00000 0.00000 0.00000 2.61597 R51 2.04730 0.00000 0.00000 0.00000 0.00000 2.04730 A1 1.56332 0.00000 0.00000 0.00000 0.00000 1.56332 A2 1.86063 0.00000 0.00000 0.00000 0.00000 1.86064 A3 1.91280 0.00000 0.00000 0.00000 0.00000 1.91280 A4 2.11298 0.00000 0.00000 0.00000 0.00000 2.11298 A5 2.25553 0.00000 0.00000 0.00000 0.00000 2.25553 A6 1.78837 0.00000 0.00000 0.00000 0.00000 1.78837 A7 1.78572 0.00000 0.00000 0.00000 0.00000 1.78572 A8 1.95767 0.00000 0.00000 0.00000 0.00000 1.95767 A9 2.00894 0.00000 0.00000 0.00000 0.00000 2.00894 A10 2.12277 0.00000 0.00000 0.00000 0.00000 2.12277 A11 2.15146 0.00000 0.00000 0.00000 0.00000 2.15146 A12 1.92894 0.00000 0.00000 0.00000 0.00000 1.92894 A13 2.14437 0.00000 0.00000 0.00000 0.00000 2.14437 A14 2.20985 0.00000 0.00000 0.00000 0.00000 2.20985 A15 1.95450 0.00000 0.00000 0.00000 0.00000 1.95450 A16 1.90064 0.00000 0.00000 0.00000 0.00000 1.90064 A17 1.86028 0.00000 0.00000 0.00000 0.00000 1.86028 A18 1.93133 0.00000 0.00000 0.00000 0.00000 1.93133 A19 1.91788 0.00000 0.00000 0.00000 0.00000 1.91787 A20 1.89709 0.00000 0.00000 0.00000 0.00000 1.89709 A21 1.91354 0.00000 0.00000 0.00000 0.00000 1.91354 A22 1.92945 0.00000 0.00000 0.00000 0.00000 1.92945 A23 1.86963 0.00000 0.00000 0.00000 0.00000 1.86964 A24 1.91501 0.00000 0.00000 0.00000 0.00000 1.91501 A25 1.90809 0.00000 0.00000 0.00000 0.00000 1.90809 A26 1.92754 0.00000 0.00000 0.00000 0.00000 1.92754 A27 1.94412 0.00000 0.00000 0.00000 0.00000 1.94412 A28 1.92663 0.00000 0.00000 0.00000 0.00000 1.92663 A29 1.88490 0.00000 0.00000 0.00000 0.00000 1.88490 A30 1.91484 0.00000 0.00000 0.00000 0.00000 1.91484 A31 1.90222 0.00000 0.00000 0.00000 0.00000 1.90222 A32 1.88994 0.00000 0.00000 0.00000 0.00000 1.88995 A33 1.92285 0.00000 0.00000 0.00000 0.00000 1.92285 A34 1.92531 0.00000 0.00000 0.00000 0.00000 1.92531 A35 1.92877 0.00000 0.00000 0.00000 0.00000 1.92877 A36 1.89867 0.00000 0.00000 0.00000 0.00000 1.89867 A37 1.89667 0.00000 0.00000 0.00000 0.00000 1.89667 A38 1.89083 0.00000 0.00000 0.00000 0.00000 1.89083 A39 1.98477 0.00000 0.00000 0.00000 0.00000 1.98477 A40 2.14638 0.00000 0.00000 0.00000 0.00000 2.14639 A41 2.15193 0.00000 0.00000 0.00000 0.00000 2.15193 A42 1.92595 0.00000 0.00000 0.00000 0.00000 1.92595 A43 2.10974 0.00000 0.00000 0.00000 0.00000 2.10973 A44 2.24728 0.00000 0.00000 0.00000 0.00000 2.24728 A45 1.99295 0.00000 0.00000 0.00000 0.00000 1.99295 A46 2.08175 0.00000 0.00000 0.00000 0.00000 2.08175 A47 2.20844 0.00000 0.00000 0.00000 0.00000 2.20844 A48 2.11336 0.00000 0.00000 0.00000 0.00000 2.11336 A49 2.09043 0.00000 0.00000 0.00000 0.00000 2.09043 A50 2.07939 0.00000 0.00000 0.00000 0.00000 2.07939 A51 2.10630 0.00000 0.00000 0.00000 0.00000 2.10630 A52 2.10029 0.00000 0.00000 0.00000 0.00000 2.10029 A53 2.07645 0.00000 0.00000 0.00000 0.00000 2.07645 A54 2.08794 0.00000 0.00000 0.00000 0.00000 2.08794 A55 2.09921 0.00000 0.00000 0.00000 0.00000 2.09921 A56 2.09599 0.00000 0.00000 0.00000 0.00000 2.09599 A57 2.09185 0.00000 0.00000 0.00000 0.00000 2.09185 A58 2.09286 0.00000 0.00000 0.00000 0.00000 2.09286 A59 2.09847 0.00000 0.00000 0.00000 0.00000 2.09847 A60 2.08788 0.00000 0.00000 0.00000 0.00000 2.08788 A61 2.09572 0.00000 0.00000 0.00000 0.00000 2.09572 A62 2.09958 0.00000 0.00000 0.00000 0.00000 2.09958 A63 2.10633 0.00000 0.00000 0.00000 0.00000 2.10633 A64 2.08526 0.00000 0.00000 0.00000 0.00000 2.08526 A65 2.09158 0.00000 0.00000 0.00000 0.00000 2.09158 A66 2.09924 0.00000 0.00000 0.00000 0.00000 2.09924 A67 2.13976 0.00000 0.00000 0.00000 0.00000 2.13976 A68 2.04377 0.00000 0.00000 0.00000 0.00000 2.04377 A69 2.09303 0.00000 0.00000 0.00000 0.00000 2.09303 A70 2.08884 0.00000 0.00000 0.00000 0.00000 2.08884 A71 2.10130 0.00000 0.00000 0.00000 0.00000 2.10130 A72 2.06890 0.00000 0.00000 0.00000 0.00000 2.06891 A73 2.07603 0.00000 0.00000 0.00000 0.00000 2.07603 A74 2.13825 0.00000 0.00000 0.00000 0.00000 2.13824 A75 2.06201 0.00000 0.00000 0.00000 0.00000 2.06201 A76 2.10255 0.00000 0.00000 0.00000 0.00000 2.10255 A77 2.11863 0.00000 0.00000 0.00000 0.00000 2.11863 A78 2.08163 0.00000 0.00000 0.00000 0.00000 2.08163 A79 2.11828 0.00000 0.00000 0.00000 0.00000 2.11828 A80 2.08327 0.00000 0.00000 0.00000 0.00000 2.08327 A81 2.08377 0.00000 0.00000 0.00000 0.00000 2.08377 A82 2.05169 0.00000 0.00000 0.00000 0.00000 2.05169 A83 2.14768 0.00000 0.00000 0.00000 0.00000 2.14768 A84 3.14150 0.00000 0.00000 0.00000 0.00000 3.14150 A85 3.14189 0.00000 0.00000 0.00000 0.00000 3.14189 D1 0.00026 0.00000 0.00000 0.00000 0.00000 0.00026 D2 3.12762 0.00000 0.00000 0.00001 0.00001 3.12763 D3 0.00807 0.00000 0.00000 0.00000 0.00000 0.00807 D4 -3.11309 0.00000 0.00000 0.00000 0.00000 -3.11309 D5 1.26434 0.00000 0.00000 0.00001 0.00001 1.26435 D6 -0.84910 0.00000 0.00000 0.00001 0.00001 -0.84909 D7 -2.95013 0.00000 0.00000 0.00001 0.00001 -2.95012 D8 0.00508 0.00000 0.00000 0.00000 0.00000 0.00508 D9 3.08666 0.00000 0.00001 0.00000 0.00001 3.08667 D10 -0.00609 0.00000 0.00000 0.00000 0.00000 -0.00609 D11 -3.14016 0.00000 0.00000 0.00000 0.00000 -3.14016 D12 -3.08130 0.00000 -0.00001 -0.00001 -0.00001 -3.08132 D13 0.06782 0.00000 -0.00001 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0.00000 0.00000 0.00000 0.01590 D89 3.13798 0.00000 0.00000 0.00000 0.00000 3.13798 D90 0.00040 0.00000 0.00000 0.00000 0.00000 0.00040 D91 0.00603 0.00000 0.00000 0.00000 0.00000 0.00603 D92 -3.13154 0.00000 0.00000 0.00000 0.00000 -3.13154 D93 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D94 0.00317 0.00000 0.00000 0.00000 0.00000 0.00317 D95 -0.00402 0.00000 0.00000 0.00000 0.00000 -0.00401 D96 3.14074 0.00000 0.00000 0.00000 0.00000 3.14074 D97 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00002 D98 -3.13507 0.00000 0.00000 0.00000 0.00000 -3.13507 D99 3.13840 0.00000 0.00000 0.00000 0.00000 3.13840 D100 0.00335 0.00000 0.00000 0.00000 0.00000 0.00335 D101 -3.10965 0.00000 0.00000 0.00000 0.00000 -3.10965 D102 0.02720 0.00000 0.00000 0.00000 0.00000 0.02720 D103 0.00176 0.00000 0.00000 0.00000 0.00000 0.00176 D104 3.13861 0.00000 0.00000 0.00000 0.00000 3.13861 D105 -0.02215 0.00000 0.00000 0.00000 0.00000 -0.02214 D106 3.10872 0.00000 0.00000 0.00000 0.00000 3.10872 D107 -3.13280 0.00000 0.00000 0.00000 0.00000 -3.13279 D108 -0.00193 0.00000 0.00000 0.00000 0.00000 -0.00193 D109 3.13917 0.00000 0.00000 0.00000 0.00000 3.13917 D110 -0.00043 0.00000 0.00000 0.00000 0.00000 -0.00043 D111 0.00235 0.00000 0.00000 0.00000 0.00000 0.00235 D112 -3.13725 0.00000 0.00000 0.00000 0.00000 -3.13725 D113 -3.14042 0.00000 0.00000 0.00000 0.00000 -3.14042 D114 0.00062 0.00000 0.00000 0.00000 0.00000 0.00062 D115 -0.00083 0.00000 0.00000 0.00000 0.00000 -0.00083 D116 3.14022 0.00000 0.00000 0.00000 0.00000 3.14022 D117 0.00069 0.00000 0.00000 0.00000 0.00000 0.00069 D118 3.14116 0.00000 0.00000 0.00000 0.00000 3.14116 D119 -3.14035 0.00000 0.00000 0.00000 0.00000 -3.14035 D120 0.00012 0.00000 0.00000 0.00000 0.00000 0.00012 D121 3.13176 0.00000 0.00000 0.00000 0.00000 3.13176 D122 0.00071 0.00000 0.00000 0.00000 0.00000 0.00071 D123 -0.00873 0.00000 0.00000 0.00000 0.00000 -0.00873 D124 -3.13978 0.00000 0.00000 0.00000 0.00000 -3.13978 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000110 0.000006 NO RMS Displacement 0.000019 0.000004 NO Predicted change in Energy=-3.299979D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992889 7.927721 6.677255 2 9 0 -2.007018 10.812318 2.835651 3 9 0 2.412063 9.469474 -0.000094 4 8 0 1.072996 8.393430 4.471219 5 7 0 1.117235 11.169717 5.084423 6 7 0 2.151787 10.906563 5.914677 7 7 0 2.699581 12.550931 4.462342 8 7 0 -0.511384 7.358169 6.486226 9 7 0 3.789775 4.281827 11.978585 10 6 0 3.071496 11.759375 5.503109 11 6 0 1.463996 12.145370 4.227292 12 6 0 -0.104886 10.396135 5.145316 13 6 0 -0.064474 9.169018 4.193435 14 6 0 -1.365187 8.319436 4.372161 15 6 0 -1.373743 7.104231 3.433538 16 6 0 -1.499378 7.859304 5.800360 17 6 0 -2.209254 7.235690 8.040550 18 6 0 -0.890944 7.007105 7.765335 19 6 0 2.997836 4.744194 11.268430 20 6 0 0.109683 6.428967 8.681399 21 6 0 -0.108372 6.398489 10.064229 22 6 0 0.832843 5.843633 10.916367 23 6 0 2.017501 5.316137 10.389620 24 6 0 2.251247 5.348844 9.010528 25 6 0 1.300571 5.902529 8.167335 26 6 0 0.062470 9.652383 2.751359 27 6 0 1.188002 9.325470 1.997144 28 6 0 1.313280 9.799696 0.701577 29 6 0 0.352955 10.600272 0.105811 30 6 0 -0.775592 10.932570 0.846862 31 6 0 -0.899259 10.457735 2.141293 32 1 0 4.042591 11.816709 5.974169 33 1 0 0.794489 12.524781 3.468848 34 1 0 0.904688 7.946521 5.320421 35 1 0 -2.219788 8.957024 4.135839 36 1 0 -2.757768 7.022090 8.945774 37 1 0 -1.011524 6.825658 10.485849 38 1 0 0.658275 5.825511 11.985925 39 1 0 3.169942 4.940303 8.605423 40 1 0 1.475371 5.924166 7.098177 41 1 0 1.961318 8.705459 2.430157 42 1 0 0.485460 10.953810 -0.909419 43 1 0 -1.558924 11.555836 0.432548 44 1 0 -0.946230 11.045146 4.900716 45 1 0 -0.210268 10.061432 6.177621 46 1 0 -0.494565 6.482320 3.614667 47 1 0 -2.270347 6.502869 3.599942 48 1 0 -1.365019 7.426639 2.389964 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.904157 0.000000 3 F 8.727972 5.419683 0.000000 4 O 4.649182 4.244124 4.789949 0.000000 5 N 5.471816 3.865962 5.515407 2.843545 0.000000 6 N 5.993556 5.175417 6.092411 3.092442 1.352357 7 N 7.660556 5.274559 5.430597 4.464378 2.190560 8 N 2.553184 5.243545 7.421355 2.764467 4.375541 9 N 9.348860 12.642918 13.126253 8.980351 10.105196 10 C 7.268904 5.814083 5.996977 4.048257 2.083779 11 C 6.607171 3.970092 5.092155 3.780137 1.344178 12 C 4.096397 3.020905 5.802497 2.419223 1.447659 13 C 4.035566 2.884006 4.879467 1.404471 2.488593 14 C 2.848914 2.997878 5.891250 2.441316 3.846276 15 C 3.717724 3.808992 5.631743 2.953870 5.045649 16 C 1.733263 4.215150 7.178948 2.944319 4.279961 17 C 1.718012 6.318555 9.539304 4.985344 5.939763 18 C 2.539611 6.326693 8.790620 4.078009 5.342978 19 C 8.191613 11.531802 12.233194 7.951352 9.114052 20 C 3.986077 7.607034 9.482297 4.744755 6.035571 21 C 4.704315 8.679809 10.820080 6.054517 7.004656 22 C 6.078628 9.902051 11.610761 6.935349 7.903140 23 C 6.760624 10.171883 11.196073 6.737157 7.951100 24 C 6.292515 9.279627 9.909428 5.591342 7.112163 25 C 4.975494 7.966995 8.981392 4.462919 6.105835 26 C 5.265200 2.373886 3.622781 2.358823 2.976242 27 C 6.429385 3.622425 2.346917 2.646314 3.596880 28 C 7.599744 4.074807 1.344885 4.030574 4.596165 29 C 7.843537 3.614757 2.351563 4.944229 5.069020 30 C 6.923800 2.342254 3.608203 4.795881 4.647145 31 C 5.599929 1.354619 4.065348 3.685065 3.638018 32 H 8.069481 6.888894 6.622684 4.774535 3.125372 33 H 6.765431 3.343936 4.897449 4.260326 2.133177 34 H 4.127039 4.781726 5.735804 0.974268 3.238806 35 H 2.848849 2.275495 6.230778 3.357461 4.114796 36 H 2.453901 7.229319 10.618163 6.047889 6.865019 37 H 4.432352 8.683893 11.343091 6.555830 7.251060 38 H 6.777335 10.756372 12.649857 7.952169 8.740819 39 H 7.114983 9.724800 9.754111 5.780390 7.444236 40 H 4.914953 7.361399 7.989496 3.627682 5.630211 41 H 6.571673 4.511206 2.587085 2.247758 3.718894 42 H 8.877710 4.500891 2.596523 5.987655 6.030912 43 H 7.363140 2.555095 4.506532 5.765299 5.380599 44 H 4.130768 2.333232 6.146447 3.360556 2.075368 45 H 3.541940 3.867933 6.737299 2.709392 2.045884 46 H 4.208355 4.652232 5.517071 2.615964 5.170084 47 H 3.467294 4.384613 6.609536 3.938437 5.954734 48 H 4.613232 3.474712 4.914458 3.348167 5.237588 6 7 8 9 10 6 N 0.000000 7 N 2.261261 0.000000 8 N 4.473282 6.432043 0.000000 9 N 9.129136 11.227667 7.624294 0.000000 10 C 1.320054 1.359440 5.759703 9.917734 0.000000 11 C 2.203399 1.321513 5.649974 11.283931 2.088243 12 C 2.438242 3.602031 3.345523 9.962265 3.475032 13 C 3.300538 4.376031 2.955638 9.967368 4.273115 14 C 4.630517 5.868221 2.474326 10.036614 5.726813 15 C 5.748316 6.878731 3.182303 10.375245 6.761187 16 C 4.757086 6.436840 1.302951 8.885041 6.015963 17 C 6.083858 8.071680 2.305144 7.760270 7.401936 18 C 5.280997 7.384825 1.379649 6.862052 6.588071 19 C 8.206903 10.361319 6.482049 1.159859 9.080590 20 C 5.645689 7.873148 2.463316 5.387460 6.876563 21 C 6.530684 8.781701 3.726326 4.831208 7.723632 22 C 7.238078 9.493523 4.871027 3.508703 8.325319 23 C 7.162123 9.377638 5.079531 2.595296 8.155012 24 C 6.362581 8.529775 4.247543 3.509267 7.353211 25 C 5.553322 7.738568 2.868482 4.832023 6.673599 26 C 3.993093 4.275909 4.420629 11.308288 4.589747 27 C 4.333105 4.331936 5.187490 11.482018 4.665108 28 C 5.394873 4.861531 6.538549 12.796516 5.475982 29 C 6.088722 5.318937 7.208885 13.881544 6.153439 30 C 5.852604 5.269498 6.681960 13.747371 6.096255 31 C 4.873269 4.766591 5.351281 12.526021 5.363112 32 H 2.099295 2.151366 6.393705 9.638017 1.080837 33 H 3.231558 2.148742 6.124031 12.220215 3.147829 34 H 3.266534 5.015828 1.926271 8.129260 4.389338 35 H 5.106431 6.101062 3.316520 10.930736 6.141685 36 H 6.955603 8.969498 3.347919 7.718634 8.262817 37 H 6.896082 9.101301 4.065795 5.634874 8.114205 38 H 8.056533 10.295751 5.827849 3.491319 9.113796 39 H 6.623670 8.678019 4.887661 3.492278 7.492248 40 H 5.165510 7.236044 2.525479 5.645540 6.256319 41 H 4.125896 4.411629 4.937727 10.681023 4.472352 42 H 7.024753 6.025691 8.283592 14.884035 6.961109 43 H 6.651666 5.946790 7.440751 14.657106 6.869702 44 H 3.262672 3.968815 4.036922 10.875130 4.124939 45 H 2.522437 4.196070 2.737434 9.113472 3.756056 46 H 5.645099 6.910076 3.002207 9.651573 6.643065 47 H 6.656259 7.875466 3.486563 10.576378 7.732282 48 H 6.074652 6.861056 4.184823 11.331523 6.938800 11 12 13 14 15 11 C 0.000000 12 C 2.522693 0.000000 13 C 3.346049 1.553553 0.000000 14 C 4.760571 2.549276 1.563837 0.000000 15 C 5.839169 3.921328 2.560268 1.535516 0.000000 16 C 5.443023 2.968031 2.521212 1.506480 2.487522 17 C 7.220711 4.774847 4.810211 3.917146 4.684007 18 C 6.668228 4.355217 4.256218 3.668889 4.359701 19 C 10.329942 8.891785 8.888890 8.909369 9.277177 20 C 7.372279 5.318679 5.261181 4.931394 5.495142 21 C 8.340792 6.338524 6.491839 6.137529 6.787142 22 C 9.211621 7.410104 7.553884 7.334001 7.902586 23 C 9.215155 7.603528 7.587623 7.528094 7.942600 24 C 8.348167 6.779851 6.569679 6.589193 6.879299 25 C 7.384017 5.594676 5.322140 5.229823 5.568202 26 C 3.218328 2.512410 1.526217 2.538100 3.003524 27 C 3.605769 3.567754 2.533154 3.629268 3.682346 28 C 4.237402 4.702526 3.806446 4.778969 4.685001 29 C 4.539642 5.064376 4.351024 5.133807 5.126164 30 C 4.232487 4.383414 3.849072 4.427621 4.658847 31 C 3.575539 3.107889 2.562995 3.125089 3.625055 32 H 3.131891 4.461680 5.200890 6.636370 7.615702 33 H 1.080477 2.854917 3.538925 4.813014 5.838222 34 H 4.374710 2.655279 1.924544 2.488090 3.075878 35 H 4.872800 2.750072 2.166480 1.092112 2.154498 36 H 8.144652 5.732839 5.869229 4.953819 5.683927 37 H 8.578874 6.487804 6.781056 6.303462 7.067100 38 H 10.039232 8.262381 8.510246 8.263381 8.882992 39 H 8.601818 7.243130 6.914413 7.064449 7.216374 40 H 6.851678 5.129268 4.619276 4.608390 4.789529 41 H 3.912802 3.807844 2.725412 3.871180 3.833189 42 H 5.363129 6.108954 5.433878 6.185459 6.094027 43 H 4.887298 5.066489 4.698356 5.102192 5.371873 44 H 2.733712 1.090368 2.190342 2.807916 4.226842 45 H 3.309039 1.090315 2.180517 2.761897 4.198656 46 H 6.023405 4.220507 2.781779 2.169510 1.092032 47 H 6.795344 4.715392 3.510905 2.171532 1.092348 48 H 5.800476 4.242382 2.824855 2.173980 1.092277 16 17 18 19 20 16 C 0.000000 17 C 2.431310 0.000000 18 C 2.226558 1.365993 0.000000 19 C 7.734897 6.613664 5.702197 0.000000 20 C 3.596571 2.537511 1.474677 4.227602 0.000000 21 C 4.716933 3.034780 2.503547 3.719586 1.400248 22 C 5.972914 4.411632 3.775462 2.453550 2.420879 23 C 6.316442 5.202718 4.266767 1.435438 2.792164 24 C 5.538482 4.939344 3.764798 2.453796 2.421010 25 C 4.155869 3.756629 2.486851 3.720113 1.399862 26 C 3.866641 6.243130 5.748604 10.259005 6.749668 27 C 4.882224 7.240946 6.555064 10.498587 7.364223 28 C 6.137895 8.534805 7.909099 11.834450 8.745743 29 C 6.585737 8.991408 8.551400 12.879950 9.539375 30 C 5.874179 8.214101 7.955366 12.694244 9.079985 31 C 4.527776 6.848276 6.598239 11.451486 7.747382 32 H 6.812098 8.021298 7.119012 8.896133 7.198932 33 H 5.697758 7.609035 7.193416 11.235023 8.049758 34 H 2.453055 4.195357 3.175595 7.072127 3.772423 35 H 2.120049 4.267302 4.329116 9.790066 5.699090 36 H 3.489713 1.079779 2.208776 6.611393 2.940062 37 H 4.822887 2.753575 2.729224 4.584745 2.161136 38 H 6.859518 5.077136 4.648615 2.675367 3.403675 39 H 6.179926 5.875682 4.633380 2.675759 3.403980 40 H 3.778653 4.023012 2.686504 4.593609 2.150935 41 H 4.904148 7.143557 6.283624 9.740691 6.905722 42 H 7.650927 10.059217 9.629243 13.898610 10.611277 43 H 6.517768 8.773157 8.654878 13.585980 9.854571 44 H 3.356326 5.095659 4.951250 9.788025 6.059507 45 H 2.579438 3.930810 3.508999 8.030024 4.423356 46 H 2.771820 4.805847 4.202447 8.590578 5.102914 47 H 2.697433 4.501084 4.416730 9.468495 5.611703 48 H 3.440357 5.716495 5.412520 10.249740 6.538521 21 22 23 24 25 21 C 0.000000 22 C 1.385601 0.000000 23 C 2.407635 1.399689 0.000000 24 C 2.789238 2.426707 1.399143 0.000000 25 C 2.414395 2.789160 2.407571 1.386120 0.000000 26 C 8.005940 9.042533 8.998233 7.904960 6.702767 27 C 8.679036 9.581329 9.337906 8.132135 7.056943 28 C 10.062234 10.964633 10.698430 9.472515 8.421734 29 C 10.818405 11.820492 11.681161 10.510709 9.378429 30 C 10.293830 11.396459 11.419716 10.343365 9.121463 31 C 8.937331 10.064394 10.147828 9.122108 7.867803 32 H 7.957147 8.390795 8.115087 7.366252 6.877948 33 H 9.046859 10.005236 10.067641 9.182943 8.135485 34 H 5.091798 5.978454 5.818424 4.709357 3.526974 35 H 6.793378 8.061471 8.385729 7.534701 6.162452 36 H 2.942638 4.261982 5.272397 5.281494 4.281296 37 H 1.084398 2.133403 3.385691 3.873400 3.401978 38 H 2.146850 1.083862 2.157578 3.408483 3.872997 39 H 3.873212 3.408592 2.157019 1.083981 2.147638 40 H 3.395687 3.872712 3.390752 2.142444 1.083569 41 H 8.239223 9.026586 8.651226 7.392714 6.419362 42 H 11.896408 12.887350 12.720015 11.529918 10.419563 43 H 11.021416 12.176217 12.282831 11.252817 9.998175 44 H 6.996806 8.149165 8.469552 7.717660 6.493490 45 H 5.341653 6.429123 6.724709 6.024360 4.851604 46 H 6.461658 7.448808 7.319183 6.159510 4.928027 47 H 6.817040 7.974613 8.117494 7.145000 5.828631 48 H 7.844144 8.946287 8.938130 7.824736 6.542652 26 27 28 29 30 26 C 0.000000 27 C 1.393749 0.000000 28 C 2.405792 1.385308 0.000000 29 C 2.825208 2.428902 1.384949 0.000000 30 C 2.443018 2.785968 2.380734 1.390394 0.000000 31 C 1.394882 2.378962 2.720501 2.394065 1.384310 32 H 5.559871 5.492874 6.270383 7.037808 7.091252 33 H 3.049805 3.543495 3.918293 3.899834 3.446026 34 H 3.196775 3.609147 4.993488 5.876986 5.634941 35 H 2.758444 4.040149 4.998682 5.055730 4.099495 36 H 7.296777 8.316136 9.604963 10.031198 9.209411 37 H 8.304588 9.118393 10.487211 11.129003 10.480099 38 H 10.013847 10.597456 11.981639 12.807368 12.337615 39 H 8.132044 8.174786 9.462118 10.593114 10.567392 40 H 5.898366 6.137752 7.480809 8.486399 8.320450 41 H 2.146034 1.081634 2.145996 3.402901 3.867496 42 H 3.908187 3.404873 2.147690 1.083161 2.162227 43 H 3.410123 3.868862 3.377271 2.162207 1.083386 44 H 2.752635 3.992863 4.928417 4.987675 4.059005 45 H 3.461355 4.469137 5.690058 6.121638 5.430973 46 H 3.332400 3.678440 4.770679 5.476120 5.248281 47 H 4.010183 4.743018 5.666742 5.989940 5.425495 48 H 2.668758 3.205898 3.956682 4.270917 3.875583 31 32 33 34 35 31 C 0.000000 32 H 6.399970 0.000000 33 H 2.983934 4.162711 0.000000 34 H 4.434780 5.025154 4.939729 0.000000 35 H 2.823853 7.125632 4.718011 3.490945 0.000000 36 H 7.845933 8.835366 8.537848 5.235584 5.212376 37 H 9.101440 8.414863 9.218459 5.622264 6.806266 38 H 10.990913 9.137245 10.836944 6.999167 8.928239 39 H 9.422602 7.414173 9.463164 4.995994 8.072200 40 H 7.124803 6.525034 7.563316 2.752457 5.623867 41 H 3.367019 5.154764 4.126451 3.169556 4.522642 42 H 3.386795 7.796252 4.661831 6.930400 6.063015 43 H 2.135601 7.883817 3.961884 6.556511 4.572191 44 H 2.821643 5.161001 2.696232 3.633665 2.562663 45 H 4.113843 4.605344 3.796719 2.539836 3.070303 46 H 4.258936 7.389772 6.180150 2.647903 3.061401 47 H 4.432663 8.586444 6.758241 3.889090 2.512492 48 H 3.076737 7.833356 5.640790 3.742917 2.474023 36 37 38 39 40 36 H 0.000000 37 H 2.336619 0.000000 38 H 4.726909 2.457386 0.000000 39 H 6.291854 4.957340 4.303470 0.000000 40 H 4.747475 4.298099 4.956557 2.472113 0.000000 41 H 8.219293 8.790087 10.065025 7.332876 5.455470 42 H 11.095124 12.212073 13.878732 11.571556 9.507831 43 H 9.719418 11.123987 13.085607 11.529238 9.238683 44 H 5.985745 7.000147 8.945346 8.242380 6.075971 45 H 4.836324 5.447300 7.241118 6.598939 4.561335 46 H 5.816712 6.899150 8.475753 6.380757 4.040671 47 H 5.393059 7.007464 8.908442 7.556004 5.157805 48 H 6.714317 8.125854 9.936790 8.085769 5.700221 41 42 43 44 45 41 H 0.000000 42 H 4.287891 0.000000 43 H 4.950474 2.518495 0.000000 44 H 4.475671 5.984625 4.538802 0.000000 45 H 4.538496 7.176804 6.087527 1.771954 0.000000 46 H 3.518064 6.435994 6.082705 4.762069 4.411304 47 H 4.911903 6.909390 6.005912 4.906891 4.853012 48 H 3.563918 5.172149 4.573766 4.424121 4.756252 46 47 48 46 H 0.000000 47 H 1.775962 0.000000 48 H 1.774634 1.771162 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2319126 0.0729728 0.0655469 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.4763393101 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4338831055 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-13308.chk" B after Tr= -0.000016 0.000009 -0.000008 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 7.22D-15 for 3649. Iteration 1 A*A^-1 deviation from orthogonality is 2.19D-15 for 3659 3589. Iteration 1 A^-1*A deviation from unit magnitude is 6.99D-15 for 3649. Iteration 1 A^-1*A deviation from orthogonality is 2.10D-15 for 3062 1637. Error on total polarization charges = 0.01037 SCF Done: E(RwB97XD) = -1794.99735037 A.U. after 3 cycles NFock= 3 Conv=0.81D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000063 0.000001852 0.000001042 2 9 0.000000379 0.000001889 0.000001131 3 9 -0.000001690 -0.000000545 -0.000000626 4 8 -0.000000754 -0.000000081 -0.000000530 5 7 0.000001878 -0.000000704 -0.000000191 6 7 0.000001053 -0.000000577 -0.000000118 7 7 0.000002440 -0.000001615 -0.000000554 8 7 -0.000000151 0.000000417 0.000000720 9 7 -0.000000069 -0.000003056 -0.000001963 10 6 0.000002346 -0.000001854 -0.000000748 11 6 0.000001623 -0.000000267 0.000000438 12 6 0.000000855 0.000000350 0.000000568 13 6 -0.000000042 0.000000400 0.000000075 14 6 -0.000000607 0.000001072 0.000000581 15 6 -0.000001488 0.000001386 0.000000478 16 6 -0.000000332 0.000001408 0.000000791 17 6 0.000000329 0.000001065 0.000000827 18 6 0.000000220 0.000000552 -0.000000307 19 6 -0.000000106 -0.000002526 -0.000001589 20 6 0.000000024 -0.000000427 -0.000000235 21 6 0.000000497 -0.000000412 -0.000000194 22 6 0.000000577 -0.000001223 -0.000000608 23 6 -0.000000069 -0.000001722 -0.000001219 24 6 -0.000000465 -0.000001663 -0.000000978 25 6 -0.000000884 -0.000000891 -0.000000714 26 6 -0.000000472 0.000000412 0.000000341 27 6 -0.000001132 -0.000000070 0.000000055 28 6 -0.000000806 0.000000013 -0.000000400 29 6 -0.000000821 0.000000718 0.000000315 30 6 -0.000000466 0.000001376 0.000001011 31 6 0.000000115 0.000001255 0.000000839 32 1 0.000002320 -0.000002402 -0.000001022 33 1 0.000001715 -0.000000120 0.000000310 34 1 -0.000000402 -0.000000445 -0.000000320 35 1 -0.000000265 0.000001811 0.000001077 36 1 0.000000343 0.000001416 0.000000970 37 1 0.000000833 0.000000092 0.000000263 38 1 0.000000869 -0.000001199 -0.000000517 39 1 -0.000001008 -0.000002138 -0.000001613 40 1 -0.000000976 -0.000000867 -0.000000797 41 1 -0.000001028 -0.000000686 -0.000000635 42 1 -0.000001010 0.000000819 0.000000244 43 1 -0.000000020 0.000001926 0.000001122 44 1 0.000001473 0.000000979 0.000000914 45 1 0.000001370 0.000000136 0.000000427 46 1 -0.000002111 0.000000772 0.000000022 47 1 -0.000002085 0.000001861 0.000000767 48 1 -0.000001936 0.000001515 0.000000552 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003056 RMS 0.000001088 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000000986 RMS 0.000000200 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= 1.44D-10 DEPred=-3.30D-11 R=-4.37D+00 Trust test=-4.37D+00 RLast= 7.99D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 0 0 0 -1 0 1 -1 1 1 1 0 -1 0 0 Eigenvalues --- 0.00135 0.00283 0.00330 0.00571 0.00817 Eigenvalues --- 0.00915 0.01208 0.01412 0.01615 0.01713 Eigenvalues --- 0.01810 0.01849 0.01989 0.02104 0.02115 Eigenvalues --- 0.02156 0.02166 0.02190 0.02200 0.02206 Eigenvalues --- 0.02216 0.02225 0.02231 0.02241 0.02247 Eigenvalues --- 0.02253 0.02270 0.02280 0.02293 0.02421 Eigenvalues --- 0.02470 0.02499 0.02880 0.03223 0.04292 Eigenvalues --- 0.04637 0.05176 0.05274 0.05553 0.05622 Eigenvalues --- 0.05707 0.05939 0.06545 0.06664 0.07114 Eigenvalues --- 0.08072 0.08418 0.08710 0.09477 0.12735 Eigenvalues --- 0.14265 0.15633 0.15756 0.15942 0.15997 Eigenvalues --- 0.15999 0.16000 0.16001 0.16005 0.16008 Eigenvalues --- 0.16019 0.16052 0.16214 0.17301 0.18272 Eigenvalues --- 0.19124 0.19565 0.20499 0.21609 0.22047 Eigenvalues --- 0.22690 0.22953 0.23353 0.23649 0.23773 Eigenvalues --- 0.24177 0.24674 0.24711 0.24979 0.24990 Eigenvalues --- 0.25036 0.25172 0.25765 0.25915 0.26380 Eigenvalues --- 0.27442 0.28129 0.29307 0.30131 0.30590 Eigenvalues --- 0.31426 0.32931 0.34397 0.34546 0.34595 Eigenvalues --- 0.34671 0.34804 0.34863 0.35056 0.35346 Eigenvalues --- 0.35453 0.35506 0.35559 0.35579 0.35606 Eigenvalues --- 0.35630 0.35860 0.35921 0.36077 0.36450 Eigenvalues --- 0.38974 0.40222 0.40873 0.42078 0.42571 Eigenvalues --- 0.43040 0.43935 0.44800 0.45850 0.46718 Eigenvalues --- 0.46783 0.46994 0.47108 0.47534 0.47696 Eigenvalues --- 0.47875 0.48247 0.50109 0.50744 0.52261 Eigenvalues --- 0.52990 0.53389 0.54086 0.55971 0.59645 Eigenvalues --- 0.63958 0.67196 1.28252 En-DIIS/RFO-DIIS IScMMF= 0 using points: 18 17 16 15 14 RFO step: Lambda=-2.97080527D-11. DidBck=T Rises=F RFO-DIIS coefs: 0.39523 0.86429 -0.14179 -0.17320 0.05547 Iteration 1 RMS(Cart)= 0.00002704 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27539 0.00000 0.00000 0.00000 0.00000 3.27539 R2 3.24657 0.00000 0.00000 0.00000 0.00000 3.24657 R3 2.55986 0.00000 0.00000 0.00000 0.00000 2.55986 R4 2.54146 0.00000 0.00000 0.00000 0.00000 2.54146 R5 2.65407 0.00000 0.00000 0.00000 0.00000 2.65406 R6 1.84110 0.00000 0.00000 0.00000 0.00000 1.84110 R7 2.55559 0.00000 0.00000 0.00000 0.00000 2.55558 R8 2.54013 0.00000 0.00000 0.00000 0.00000 2.54013 R9 2.73568 0.00000 0.00000 0.00000 0.00000 2.73568 R10 2.49454 0.00000 0.00000 0.00000 0.00000 2.49454 R11 2.56897 0.00000 0.00000 0.00000 0.00000 2.56897 R12 2.49730 0.00000 0.00000 0.00000 0.00000 2.49730 R13 2.46222 0.00000 0.00000 0.00000 0.00000 2.46222 R14 2.60716 0.00000 0.00000 0.00000 0.00000 2.60716 R15 2.19181 0.00000 0.00000 0.00000 0.00000 2.19182 R16 2.04249 0.00000 0.00000 0.00000 0.00000 2.04249 R17 2.04181 0.00000 0.00000 0.00000 0.00000 2.04181 R18 2.93579 0.00000 0.00000 0.00000 0.00000 2.93579 R19 2.06050 0.00000 0.00000 0.00000 0.00000 2.06050 R20 2.06040 0.00000 0.00000 0.00000 0.00000 2.06040 R21 2.95522 0.00000 0.00000 0.00000 0.00000 2.95522 R22 2.88413 0.00000 0.00000 0.00000 0.00000 2.88413 R23 2.90171 0.00000 0.00000 0.00000 0.00000 2.90171 R24 2.84683 0.00000 0.00000 0.00000 0.00000 2.84684 R25 2.06379 0.00000 0.00000 0.00000 0.00000 2.06379 R26 2.06364 0.00000 0.00000 0.00000 0.00000 2.06364 R27 2.06424 0.00000 0.00000 0.00000 0.00000 2.06424 R28 2.06410 0.00000 0.00000 0.00000 0.00000 2.06410 R29 2.58135 0.00000 0.00000 0.00000 0.00000 2.58135 R30 2.04049 0.00000 0.00000 0.00000 0.00000 2.04049 R31 2.78674 0.00000 0.00000 0.00000 0.00000 2.78674 R32 2.71258 0.00000 0.00000 0.00000 0.00000 2.71258 R33 2.64609 0.00000 0.00000 0.00000 0.00000 2.64609 R34 2.64535 0.00000 0.00000 0.00000 0.00000 2.64535 R35 2.61841 0.00000 0.00000 0.00000 0.00000 2.61841 R36 2.04922 0.00000 0.00000 0.00000 0.00000 2.04922 R37 2.64503 0.00000 0.00000 0.00000 0.00000 2.64503 R38 2.04820 0.00000 0.00000 0.00000 0.00000 2.04820 R39 2.64400 0.00000 0.00000 0.00000 0.00000 2.64400 R40 2.61939 0.00000 0.00000 0.00000 0.00000 2.61939 R41 2.04843 0.00000 0.00000 0.00000 0.00000 2.04843 R42 2.04765 0.00000 0.00000 0.00000 0.00000 2.04765 R43 2.63380 0.00000 0.00000 0.00000 0.00000 2.63380 R44 2.63594 0.00000 0.00000 0.00000 0.00000 2.63595 R45 2.61785 0.00000 0.00000 0.00000 0.00000 2.61785 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61717 0.00000 0.00000 0.00000 0.00000 2.61717 R48 2.62746 0.00000 0.00000 0.00000 0.00000 2.62746 R49 2.04688 0.00000 0.00000 0.00000 0.00000 2.04688 R50 2.61597 0.00000 0.00000 0.00000 0.00000 2.61597 R51 2.04730 0.00000 0.00000 0.00000 0.00000 2.04730 A1 1.56332 0.00000 0.00000 0.00000 0.00000 1.56333 A2 1.86064 0.00000 0.00000 0.00000 0.00000 1.86063 A3 1.91280 0.00000 0.00000 0.00000 0.00000 1.91280 A4 2.11298 0.00000 0.00000 0.00000 0.00000 2.11298 A5 2.25553 0.00000 0.00000 0.00000 0.00000 2.25553 A6 1.78837 0.00000 0.00000 0.00000 0.00000 1.78838 A7 1.78572 0.00000 0.00000 0.00000 0.00000 1.78572 A8 1.95767 0.00000 0.00000 0.00000 0.00000 1.95767 A9 2.00894 0.00000 0.00000 0.00000 0.00000 2.00894 A10 2.12277 0.00000 0.00000 0.00000 0.00000 2.12277 A11 2.15146 0.00000 0.00000 0.00000 0.00000 2.15146 A12 1.92894 0.00000 0.00000 0.00000 0.00000 1.92894 A13 2.14437 0.00000 0.00000 0.00000 0.00000 2.14437 A14 2.20985 0.00000 0.00000 0.00000 0.00000 2.20985 A15 1.95450 0.00000 0.00000 0.00000 0.00000 1.95449 A16 1.90064 0.00000 0.00000 0.00000 0.00000 1.90065 A17 1.86028 0.00000 0.00000 0.00000 0.00000 1.86028 A18 1.93133 0.00000 0.00000 0.00000 0.00000 1.93133 A19 1.91787 0.00000 0.00000 0.00000 0.00000 1.91787 A20 1.89709 0.00000 0.00000 0.00000 0.00000 1.89709 A21 1.91354 0.00000 0.00000 0.00000 0.00000 1.91354 A22 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Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000151 0.000006 NO RMS Displacement 0.000027 0.000004 NO Predicted change in Energy=-6.424247D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992900 7.927695 6.677246 2 9 0 -2.007018 10.812333 2.835659 3 9 0 2.412043 9.469460 -0.000106 4 8 0 1.072990 8.393431 4.471216 5 7 0 1.117246 11.169705 5.084431 6 7 0 2.151784 10.906545 5.914702 7 7 0 2.699622 12.550886 4.462355 8 7 0 -0.511387 7.358177 6.486226 9 7 0 3.789790 4.281871 11.978590 10 6 0 3.071512 11.759338 5.503135 11 6 0 1.464034 12.145342 4.227293 12 6 0 -0.104884 10.396138 5.145316 13 6 0 -0.064478 9.169020 4.193434 14 6 0 -1.365193 8.319442 4.372160 15 6 0 -1.373754 7.104240 3.433533 16 6 0 -1.499384 7.859304 5.800358 17 6 0 -2.209263 7.235665 8.040540 18 6 0 -0.890949 7.007100 7.765330 19 6 0 2.997848 4.744230 11.268433 20 6 0 0.109682 6.428971 8.681396 21 6 0 -0.108387 6.398468 10.064223 22 6 0 0.832832 5.843620 10.916363 23 6 0 2.017509 5.316161 10.389621 24 6 0 2.251269 5.348894 9.010532 25 6 0 1.300588 5.902569 8.167337 26 6 0 0.062463 9.652386 2.751358 27 6 0 1.187990 9.325466 1.997138 28 6 0 1.313265 9.799690 0.701569 29 6 0 0.352942 10.600272 0.105808 30 6 0 -0.775599 10.932577 0.846863 31 6 0 -0.899264 10.457743 2.141295 32 1 0 4.042601 11.816661 5.974208 33 1 0 0.794542 12.524754 3.468836 34 1 0 0.904681 7.946521 5.320417 35 1 0 -2.219792 8.957033 4.135842 36 1 0 -2.757780 7.022051 8.945759 37 1 0 -1.011554 6.825608 10.485840 38 1 0 0.658253 5.825478 11.985918 39 1 0 3.169978 4.940383 8.605431 40 1 0 1.475399 5.924226 7.098181 41 1 0 1.961304 8.705449 2.430147 42 1 0 0.485445 10.953808 -0.909423 43 1 0 -1.558930 11.555847 0.432553 44 1 0 -0.946220 11.045157 4.900716 45 1 0 -0.210273 10.061433 6.177620 46 1 0 -0.494574 6.482329 3.614656 47 1 0 -2.270357 6.502878 3.599940 48 1 0 -1.365035 7.426653 2.389961 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.904171 0.000000 3 F 8.727971 5.419683 0.000000 4 O 4.649188 4.244124 4.789950 0.000000 5 N 5.471836 3.865970 5.515419 2.843534 0.000000 6 N 5.993563 5.175424 6.092446 3.092440 1.352357 7 N 7.660578 5.274577 5.430602 4.464353 2.190560 8 N 2.553184 5.243544 7.421351 2.764465 4.375525 9 N 9.348860 12.642908 13.126249 8.980345 10.105156 10 C 7.268914 5.814096 5.997008 4.048243 2.083779 11 C 6.607199 3.970108 5.092147 3.780112 1.344178 12 C 4.096420 3.020903 5.802501 2.419221 1.447658 13 C 4.035575 2.884006 4.879467 1.404470 2.488591 14 C 2.848915 2.997880 5.891245 2.441316 3.846275 15 C 3.717713 3.808994 5.631731 2.953871 5.045647 16 C 1.733263 4.215153 7.178945 2.944320 4.279960 17 C 1.718012 6.318564 9.539303 4.985347 5.939774 18 C 2.539611 6.326695 8.790618 4.078009 5.342972 19 C 8.191612 11.531793 12.233190 7.951346 9.114015 20 C 3.986077 7.607032 9.482295 4.744753 6.035553 21 C 4.704314 8.679813 10.820087 6.054524 7.004656 22 C 6.078627 9.902052 11.610767 6.935353 7.903132 23 C 6.760624 10.171876 11.196070 6.737152 7.951068 24 C 6.292515 9.279614 9.909415 5.591327 7.112110 25 C 4.975494 7.966983 8.981378 4.462902 6.105787 26 C 5.265207 2.373886 3.622780 2.358823 2.976249 27 C 6.429387 3.622425 2.346917 2.646314 3.596888 28 C 7.599745 4.074808 1.344884 4.030575 4.596177 29 C 7.843540 3.614757 2.351563 4.944229 5.069034 30 C 6.923807 2.342255 3.608203 4.795882 4.647158 31 C 5.599938 1.354619 4.065348 3.685065 3.638029 32 H 8.069485 6.888908 6.622725 4.774523 3.125372 33 H 6.765469 3.343955 4.897416 4.260297 2.133177 34 H 4.127043 4.781725 5.735804 0.974269 3.238794 35 H 2.848853 2.275497 6.230774 3.357461 4.114798 36 H 2.453900 7.229330 10.618163 6.047894 6.865035 37 H 4.432350 8.683905 11.343105 6.555844 7.251082 38 H 6.777333 10.756377 12.649868 7.952178 8.740821 39 H 7.114984 9.724780 9.754089 5.780366 7.444165 40 H 4.914954 7.361381 7.989472 3.627651 5.630143 41 H 6.571673 4.511206 2.587085 2.247758 3.718899 42 H 8.877713 4.500891 2.596522 5.987655 6.030927 43 H 7.363148 2.555096 4.506532 5.765300 5.380613 44 H 4.130802 2.333229 6.146447 3.360556 2.075369 45 H 3.541960 3.867926 6.737305 2.709393 2.045883 46 H 4.208345 4.652231 5.517053 2.615963 5.170077 47 H 3.467273 4.384618 6.609524 3.938437 5.954733 48 H 4.613220 3.474711 4.914448 3.348171 5.237588 6 7 8 9 10 6 N 0.000000 7 N 2.261260 0.000000 8 N 4.473258 6.432019 0.000000 9 N 9.129081 11.227595 7.624293 0.000000 10 C 1.320054 1.359440 5.759674 9.917658 0.000000 11 C 2.203399 1.321513 5.649957 11.283879 2.088243 12 C 2.438240 3.602031 3.345518 9.962248 3.475031 13 C 3.300541 4.376024 2.955634 9.967360 4.273113 14 C 4.630514 5.868218 2.474326 10.036614 5.726809 15 C 5.748316 6.878722 3.182309 10.375257 6.761181 16 C 4.757077 6.436835 1.302951 8.885041 6.015953 17 C 6.083854 8.071688 2.305144 7.760269 7.401934 18 C 5.280977 7.384810 1.379649 6.862051 6.588049 19 C 8.206850 10.361251 6.482049 1.159859 9.080519 20 C 5.645657 7.873115 2.463315 5.387460 6.876524 21 C 6.530671 8.781691 3.726328 4.831208 7.723614 22 C 7.238056 9.493500 4.871028 3.508703 8.325289 23 C 7.162075 9.377580 5.079531 2.595296 8.154949 24 C 6.362511 8.529691 4.247541 3.509267 7.353123 25 C 5.553257 7.738495 2.868480 4.832023 6.673520 26 C 3.993109 4.275912 4.420627 11.308281 4.589760 27 C 4.333130 4.331935 5.187487 11.482013 4.665127 28 C 5.394904 4.861541 6.538546 12.796511 5.476010 29 C 6.088751 5.318957 7.208882 13.881537 6.153471 30 C 5.852626 5.269522 6.681957 13.747364 6.096283 31 C 4.873285 4.766607 5.351278 12.526013 5.363131 32 H 2.099295 2.151367 6.393672 9.637924 1.080837 33 H 3.231558 2.148742 6.124019 12.220170 3.147829 34 H 3.266524 5.015801 1.926267 8.129255 4.389318 35 H 5.106429 6.101068 3.316519 10.930733 6.141686 36 H 6.955603 8.969513 3.347920 7.718636 8.262820 37 H 6.896090 9.101319 4.065798 5.634874 8.114214 38 H 8.056522 10.295743 5.827851 3.491319 9.113780 39 H 6.623581 8.677907 4.887658 3.492279 7.492134 40 H 5.165426 7.235947 2.525475 5.645540 6.256219 41 H 4.125921 4.411617 4.937723 10.681019 4.472365 42 H 7.024785 6.025715 8.283590 14.884029 6.961144 43 H 6.651687 5.946820 7.440749 14.657098 6.869731 44 H 3.262669 3.968822 4.036923 10.875116 4.124941 45 H 2.522430 4.196070 2.737426 9.113457 3.756052 46 H 5.645095 6.910055 3.002216 9.651590 6.643052 47 H 6.656255 7.875459 3.486568 10.576390 7.732275 48 H 6.074657 6.861051 4.184829 11.331535 6.938801 11 12 13 14 15 11 C 0.000000 12 C 2.522694 0.000000 13 C 3.346041 1.553554 0.000000 14 C 4.760570 2.549277 1.563837 0.000000 15 C 5.839161 3.921329 2.560267 1.535517 0.000000 16 C 5.443023 2.968036 2.521213 1.506480 2.487522 17 C 7.220727 4.774864 4.810217 3.917147 4.684001 18 C 6.668222 4.355221 4.256218 3.668890 4.359702 19 C 10.329894 8.891769 8.888882 8.909369 9.277188 20 C 7.372259 5.318676 5.261179 4.931394 5.495147 21 C 8.340793 6.338535 6.491845 6.137531 6.787144 22 C 9.211610 7.410108 7.553888 7.334002 7.902590 23 C 9.215114 7.603515 7.587617 7.528094 7.942610 24 C 8.348102 6.779824 6.569664 6.589191 6.879313 25 C 7.383960 5.594650 5.322124 5.229821 5.568214 26 C 3.218325 2.512411 1.526218 2.538099 3.003520 27 C 3.605758 3.567757 2.533154 3.629265 3.682337 28 C 4.237398 4.702529 3.806447 4.778965 4.684991 29 C 4.539648 5.064378 4.351024 5.133804 5.126156 30 C 4.232501 4.383415 3.849073 4.427620 4.658842 31 C 3.575549 3.107890 2.562996 3.125089 3.625052 32 H 3.131892 4.461678 5.200890 6.636364 7.615696 33 H 1.080477 2.854919 3.538913 4.813014 5.838213 34 H 4.374688 2.655278 1.924543 2.488090 3.075880 35 H 4.872808 2.750073 2.166480 1.092112 2.154498 36 H 8.144676 5.732860 5.869237 4.953819 5.683918 37 H 8.578900 6.487829 6.781070 6.303466 7.067097 38 H 10.039235 8.262393 8.510254 8.263383 8.882994 39 H 8.601730 7.243091 6.914390 7.064446 7.216391 40 H 6.851599 5.129227 4.619250 4.608386 4.789546 41 H 3.912783 3.807847 2.725412 3.871175 3.833179 42 H 5.363137 6.108957 5.433878 6.185456 6.094018 43 H 4.887317 5.066490 4.698357 5.102192 5.371869 44 H 2.733721 1.090368 2.190344 2.807923 4.226847 45 H 3.309042 1.090315 2.180516 2.761894 4.198654 46 H 6.023386 4.220506 2.781775 2.169510 1.092032 47 H 6.795340 4.715393 3.510904 2.171532 1.092348 48 H 5.800470 4.242382 2.824855 2.173980 1.092277 16 17 18 19 20 16 C 0.000000 17 C 2.431310 0.000000 18 C 2.226558 1.365993 0.000000 19 C 7.734897 6.613664 5.702197 0.000000 20 C 3.596571 2.537510 1.474677 4.227602 0.000000 21 C 4.716934 3.034777 2.503546 3.719586 1.400249 22 C 5.972915 4.411631 3.775461 2.453550 2.420879 23 C 6.316442 5.202718 4.266767 1.435437 2.792164 24 C 5.538481 4.939345 3.764798 2.453796 2.421010 25 C 4.155868 3.756631 2.486851 3.720113 1.399861 26 C 3.866641 6.243135 5.748605 10.258999 6.749666 27 C 4.882222 7.240947 6.555063 10.498583 7.364220 28 C 6.137893 8.534806 7.909098 11.834446 8.745741 29 C 6.585736 8.991410 8.551400 12.879944 9.539373 30 C 5.874179 8.214106 7.955367 12.694237 9.079983 31 C 4.527778 6.848283 6.598241 11.451479 7.747380 32 H 6.812084 8.021287 7.118982 8.896045 7.198883 33 H 5.697765 7.609060 7.193417 11.234983 8.049745 34 H 2.453055 4.195359 3.175594 7.072122 3.772421 35 H 2.120050 4.267305 4.329117 9.790063 5.699089 36 H 3.489713 1.079779 2.208777 6.611395 2.940063 37 H 4.822888 2.753570 2.729223 4.584745 2.161136 38 H 6.859519 5.077133 4.648615 2.675367 3.403675 39 H 6.179925 5.875684 4.633380 2.675759 3.403979 40 H 3.778652 4.023015 2.686505 4.593609 2.150935 41 H 4.904145 7.143557 6.283622 9.740687 6.905720 42 H 7.650926 10.059219 9.629242 13.898605 10.611275 43 H 6.517769 8.773163 8.654879 13.585973 9.854570 44 H 3.356338 5.095685 4.951260 9.788012 6.059509 45 H 2.579439 3.930826 3.509002 8.030010 4.423352 46 H 2.771821 4.805843 4.202451 8.590594 5.102923 47 H 2.697430 4.501071 4.416728 9.468506 5.611706 48 H 3.440356 5.716489 5.412521 10.249752 6.538526 21 22 23 24 25 21 C 0.000000 22 C 1.385601 0.000000 23 C 2.407635 1.399689 0.000000 24 C 2.789237 2.426707 1.399143 0.000000 25 C 2.414395 2.789160 2.407571 1.386120 0.000000 26 C 8.005946 9.042537 8.998228 7.904946 6.702753 27 C 8.679043 9.581334 9.337902 8.132121 7.056930 28 C 10.062241 10.964639 10.698427 9.472502 8.421721 29 C 10.818411 11.820496 11.681157 10.510696 9.378416 30 C 10.293835 11.396462 11.419711 10.343352 9.121450 31 C 8.937337 10.064397 10.147823 9.122095 7.867791 32 H 7.957119 8.390752 8.115009 7.366148 6.877858 33 H 9.046867 10.005232 10.067608 9.182887 8.135436 34 H 5.091804 5.978458 5.818419 4.709343 3.526957 35 H 6.793379 8.061471 8.385727 7.534697 6.162449 36 H 2.942635 4.261980 5.272398 5.281498 4.281300 37 H 1.084398 2.133402 3.385691 3.873400 3.401978 38 H 2.146850 1.083862 2.157579 3.408483 3.872997 39 H 3.873211 3.408592 2.157019 1.083981 2.147638 40 H 3.395687 3.872712 3.390752 2.142444 1.083569 41 H 8.239229 9.026592 8.651223 7.392699 6.419347 42 H 11.896414 12.887354 12.720011 11.529905 10.419550 43 H 11.021421 12.176220 12.282826 11.252804 9.998163 44 H 6.996821 8.149173 8.469543 7.717638 6.493471 45 H 5.341664 6.429128 6.724698 6.024334 4.851579 46 H 6.461663 7.448817 7.319198 6.159530 4.928045 47 H 6.817035 7.974612 8.117503 7.145018 5.828647 48 H 7.844147 8.946292 8.938140 7.824749 6.542664 26 27 28 29 30 26 C 0.000000 27 C 1.393748 0.000000 28 C 2.405792 1.385308 0.000000 29 C 2.825208 2.428901 1.384949 0.000000 30 C 2.443018 2.785968 2.380735 1.390394 0.000000 31 C 1.394882 2.378962 2.720502 2.394065 1.384310 32 H 5.559887 5.492899 6.270420 7.037847 7.091284 33 H 3.049789 3.543465 3.918267 3.899821 3.446028 34 H 3.196776 3.609147 4.993489 5.876986 5.634941 35 H 2.758442 4.040146 4.998679 5.055727 4.099494 36 H 7.296783 8.316138 9.604964 10.031201 9.209417 37 H 8.304602 9.118407 10.487225 11.129017 10.480112 38 H 10.013856 10.597466 11.981650 12.807377 12.337623 39 H 8.132022 8.174764 9.462096 10.593093 10.567371 40 H 5.898342 6.137727 7.480786 8.486378 8.320430 41 H 2.146034 1.081634 2.145996 3.402901 3.867496 42 H 3.908187 3.404873 2.147690 1.083161 2.162227 43 H 3.410123 3.868862 3.377271 2.162208 1.083386 44 H 2.752634 3.992863 4.928417 4.987674 4.059003 45 H 3.461355 4.469141 5.690062 6.121639 5.430972 46 H 3.332392 3.678425 4.770664 5.476107 5.248272 47 H 4.010180 4.743009 5.666733 5.989933 5.425492 48 H 2.668754 3.205891 3.956672 4.270908 3.875576 31 32 33 34 35 31 C 0.000000 32 H 6.399992 0.000000 33 H 2.983937 4.162711 0.000000 34 H 4.434780 5.025133 4.939707 0.000000 35 H 2.823852 7.125631 4.718023 3.490944 0.000000 36 H 7.845941 8.835359 8.537881 5.235587 5.212378 37 H 9.101453 8.414863 9.218492 5.622277 6.806269 38 H 10.990921 9.137218 10.836954 6.999175 8.928241 39 H 9.422581 7.414041 9.463085 4.995973 8.072195 40 H 7.124783 6.524924 7.563246 2.752425 5.623862 41 H 3.367019 5.154784 4.126415 3.169556 4.522638 42 H 3.386795 7.796297 4.661820 6.930400 6.063012 43 H 2.135601 7.883851 3.961897 6.556511 4.572190 44 H 2.821642 5.161001 2.696246 3.633666 2.562670 45 H 4.113841 4.605338 3.796725 2.539837 3.070297 46 H 4.258930 7.389758 6.180128 2.647904 3.061400 47 H 4.432663 8.586435 6.758238 3.889089 2.512494 48 H 3.076733 7.833359 5.640778 3.742920 2.474020 36 37 38 39 40 36 H 0.000000 37 H 2.336610 0.000000 38 H 4.726906 2.457386 0.000000 39 H 6.291858 4.957340 4.303470 0.000000 40 H 4.747481 4.298099 4.956557 2.472113 0.000000 41 H 8.219293 8.790101 10.065035 7.332853 5.455442 42 H 11.095126 12.212087 13.878741 11.571536 9.507809 43 H 9.719425 11.124000 13.085614 11.529218 9.238664 44 H 5.985775 7.000177 8.945361 8.242346 6.075939 45 H 4.836344 5.447327 7.241131 6.598902 4.561294 46 H 5.816705 6.899150 8.475759 6.380781 4.040696 47 H 5.393042 7.007450 8.908437 7.556029 5.157831 48 H 6.714308 8.125852 9.936793 8.085787 5.700237 41 42 43 44 45 41 H 0.000000 42 H 4.287891 0.000000 43 H 4.950474 2.518495 0.000000 44 H 4.475672 5.984624 4.538799 0.000000 45 H 4.538501 7.176806 6.087524 1.771953 0.000000 46 H 3.518048 6.435981 6.082698 4.762072 4.411303 47 H 4.911892 6.909383 6.005911 4.906899 4.853009 48 H 3.563911 5.172140 4.573761 4.424124 4.756249 46 47 48 46 H 0.000000 47 H 1.775962 0.000000 48 H 1.774635 1.771163 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2319123 0.0729731 0.0655469 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.4768196593 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4343634458 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-13308.chk" B after Tr= -0.000002 -0.000009 0.000011 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 7.33D-15 for 3666. Iteration 1 A*A^-1 deviation from orthogonality is 3.01D-15 for 3666 3557. Iteration 1 A^-1*A deviation from unit magnitude is 7.11D-15 for 3666. Iteration 1 A^-1*A deviation from orthogonality is 2.61D-15 for 3666 3557. Error on total polarization charges = 0.01037 SCF Done: E(RwB97XD) = -1794.99735037 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 0.000000347 0.000002107 0.000001005 2 9 0.000000415 0.000001774 0.000001004 3 9 -0.000001527 -0.000000533 -0.000000714 4 8 -0.000000690 -0.000000607 -0.000000247 5 7 0.000001936 -0.000000283 -0.000000471 6 7 0.000001718 -0.000001031 -0.000000213 7 7 0.000002245 -0.000001429 -0.000000377 8 7 -0.000000323 0.000000261 0.000000419 9 7 -0.000000324 -0.000002980 -0.000002182 10 6 0.000002049 -0.000001825 -0.000000599 11 6 0.000001715 -0.000000226 0.000000521 12 6 0.000000383 -0.000000203 0.000000610 13 6 -0.000000127 0.000000801 0.000000004 14 6 -0.000000756 0.000000815 0.000000949 15 6 -0.000001404 0.000001578 0.000000559 16 6 -0.000000536 0.000001467 0.000000397 17 6 0.000000104 0.000001342 0.000000663 18 6 0.000000045 0.000000357 0.000000164 19 6 0.000000375 -0.000002819 -0.000001152 20 6 0.000000156 -0.000000411 -0.000000049 21 6 0.000000551 -0.000000364 -0.000000178 22 6 0.000000659 -0.000001041 -0.000000706 23 6 -0.000000388 -0.000001545 -0.000001373 24 6 -0.000000563 -0.000001832 -0.000001042 25 6 -0.000000711 -0.000001065 -0.000000730 26 6 -0.000000488 0.000000341 0.000000515 27 6 -0.000000839 -0.000000099 -0.000000189 28 6 -0.000001071 0.000000025 0.000000050 29 6 -0.000000785 0.000000745 0.000000124 30 6 -0.000000336 0.000001323 0.000000873 31 6 -0.000000102 0.000001417 0.000001095 32 1 0.000002307 -0.000002325 -0.000001068 33 1 0.000001688 -0.000000104 0.000000334 34 1 -0.000000264 -0.000000112 -0.000000663 35 1 -0.000000328 0.000001860 0.000001108 36 1 0.000000517 0.000001545 0.000000983 37 1 0.000000928 0.000000241 0.000000301 38 1 0.000000937 -0.000001074 -0.000000458 39 1 -0.000001060 -0.000002334 -0.000001644 40 1 -0.000001031 -0.000001005 -0.000000818 41 1 -0.000001022 -0.000000622 -0.000000634 42 1 -0.000001064 0.000000841 0.000000307 43 1 -0.000000055 0.000001906 0.000001101 44 1 0.000001536 0.000001018 0.000000739 45 1 0.000001394 0.000000199 0.000000527 46 1 -0.000002155 0.000000717 -0.000000020 47 1 -0.000002114 0.000001796 0.000000709 48 1 -0.000001940 0.000001391 0.000000465 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002980 RMS 0.000001099 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000001064 RMS 0.000000210 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= -9.14D-11 DEPred=-6.42D-11 R= 1.42D+00 Trust test= 1.42D+00 RLast= 7.76D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 0 0 0 0 -1 0 1 -1 1 1 1 0 -1 0 0 Eigenvalues --- 0.00128 0.00282 0.00326 0.00642 0.00862 Eigenvalues --- 0.00909 0.01217 0.01326 0.01627 0.01785 Eigenvalues --- 0.01842 0.01964 0.02059 0.02107 0.02114 Eigenvalues --- 0.02156 0.02171 0.02191 0.02206 0.02210 Eigenvalues --- 0.02217 0.02227 0.02234 0.02241 0.02248 Eigenvalues --- 0.02269 0.02273 0.02289 0.02361 0.02393 Eigenvalues --- 0.02491 0.02555 0.03021 0.03133 0.04292 Eigenvalues --- 0.04529 0.05194 0.05447 0.05559 0.05608 Eigenvalues --- 0.05637 0.05990 0.06514 0.06790 0.06955 Eigenvalues --- 0.07958 0.08368 0.08456 0.09573 0.12648 Eigenvalues --- 0.14231 0.15705 0.15788 0.15911 0.15998 Eigenvalues --- 0.16000 0.16000 0.16002 0.16004 0.16008 Eigenvalues --- 0.16026 0.16059 0.16137 0.17347 0.17953 Eigenvalues --- 0.19123 0.19405 0.21289 0.21969 0.22086 Eigenvalues --- 0.22784 0.22947 0.23332 0.23708 0.24097 Eigenvalues --- 0.24481 0.24668 0.24746 0.24980 0.24990 Eigenvalues --- 0.25113 0.25244 0.25880 0.26355 0.26749 Eigenvalues --- 0.27426 0.28926 0.29796 0.30154 0.30531 Eigenvalues --- 0.31944 0.32885 0.34351 0.34537 0.34588 Eigenvalues --- 0.34677 0.34756 0.34838 0.35062 0.35403 Eigenvalues --- 0.35503 0.35520 0.35533 0.35562 0.35594 Eigenvalues --- 0.35681 0.35891 0.35936 0.36153 0.36466 Eigenvalues --- 0.38976 0.40224 0.41274 0.41908 0.42567 Eigenvalues --- 0.43002 0.43977 0.44243 0.45855 0.46381 Eigenvalues --- 0.46777 0.47010 0.47115 0.47323 0.47663 Eigenvalues --- 0.47823 0.48212 0.49015 0.50374 0.52055 Eigenvalues --- 0.53114 0.53185 0.54128 0.55724 0.59600 Eigenvalues --- 0.63597 0.67501 1.28328 En-DIIS/RFO-DIIS IScMMF= 0 using points: 19 18 17 16 15 RFO step: Lambda=-2.40638027D-11. DidBck=T Rises=F RFO-DIIS coefs: 0.44503 0.35619 0.16991 0.00453 0.02434 Iteration 1 RMS(Cart)= 0.00001410 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27539 0.00000 0.00000 0.00000 0.00000 3.27539 R2 3.24657 0.00000 0.00000 0.00000 0.00000 3.24657 R3 2.55986 0.00000 0.00000 0.00000 0.00000 2.55986 R4 2.54146 0.00000 0.00000 0.00000 0.00000 2.54146 R5 2.65406 0.00000 0.00000 0.00000 0.00000 2.65406 R6 1.84110 0.00000 0.00000 0.00000 0.00000 1.84110 R7 2.55558 0.00000 0.00000 0.00000 0.00000 2.55558 R8 2.54013 0.00000 0.00000 0.00000 0.00000 2.54013 R9 2.73568 0.00000 0.00000 0.00000 0.00000 2.73568 R10 2.49454 0.00000 0.00000 0.00000 0.00000 2.49454 R11 2.56897 0.00000 0.00000 0.00000 0.00000 2.56897 R12 2.49730 0.00000 0.00000 0.00000 0.00000 2.49730 R13 2.46222 0.00000 0.00000 0.00000 0.00000 2.46222 R14 2.60716 0.00000 0.00000 0.00000 0.00000 2.60716 R15 2.19182 0.00000 0.00000 0.00000 0.00000 2.19181 R16 2.04249 0.00000 0.00000 0.00000 0.00000 2.04249 R17 2.04181 0.00000 0.00000 0.00000 0.00000 2.04181 R18 2.93579 0.00000 0.00000 0.00000 0.00000 2.93579 R19 2.06050 0.00000 0.00000 0.00000 0.00000 2.06050 R20 2.06040 0.00000 0.00000 0.00000 0.00000 2.06040 R21 2.95522 0.00000 0.00000 0.00000 0.00000 2.95522 R22 2.88413 0.00000 0.00000 0.00000 0.00000 2.88413 R23 2.90171 0.00000 0.00000 0.00000 0.00000 2.90171 R24 2.84684 0.00000 0.00000 0.00000 0.00000 2.84683 R25 2.06379 0.00000 0.00000 0.00000 0.00000 2.06379 R26 2.06364 0.00000 0.00000 0.00000 0.00000 2.06364 R27 2.06424 0.00000 0.00000 0.00000 0.00000 2.06424 R28 2.06410 0.00000 0.00000 0.00000 0.00000 2.06410 R29 2.58135 0.00000 0.00000 0.00000 0.00000 2.58135 R30 2.04049 0.00000 0.00000 0.00000 0.00000 2.04049 R31 2.78674 0.00000 0.00000 0.00000 0.00000 2.78674 R32 2.71258 0.00000 0.00000 0.00000 0.00000 2.71258 R33 2.64609 0.00000 0.00000 0.00000 0.00000 2.64609 R34 2.64535 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 0.000090 0.000006 NO RMS Displacement 0.000014 0.000004 NO Predicted change in Energy=-3.610260D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992898 7.927697 6.677246 2 9 0 -2.007021 10.812329 2.835651 3 9 0 2.412053 9.469466 -0.000097 4 8 0 1.072989 8.393431 4.471214 5 7 0 1.117241 11.169707 5.084431 6 7 0 2.151775 10.906555 5.914707 7 7 0 2.699612 12.550895 4.462359 8 7 0 -0.511385 7.358175 6.486225 9 7 0 3.789791 4.281863 11.978587 10 6 0 3.071502 11.759350 5.503142 11 6 0 1.464026 12.145347 4.227295 12 6 0 -0.104888 10.396137 5.145315 13 6 0 -0.064480 9.169020 4.193433 14 6 0 -1.365194 8.319439 4.372160 15 6 0 -1.373754 7.104237 3.433533 16 6 0 -1.499383 7.859303 5.800358 17 6 0 -2.209260 7.235667 8.040541 18 6 0 -0.890946 7.007099 7.765329 19 6 0 2.997848 4.744223 11.268431 20 6 0 0.109684 6.428969 8.681395 21 6 0 -0.108374 6.398488 10.064224 22 6 0 0.832845 5.843640 10.916363 23 6 0 2.017510 5.316156 10.389619 24 6 0 2.251258 5.348866 9.010528 25 6 0 1.300578 5.902543 8.167333 26 6 0 0.062463 9.652385 2.751357 27 6 0 1.187992 9.325468 1.997141 28 6 0 1.313272 9.799693 0.701574 29 6 0 0.352950 10.600274 0.105809 30 6 0 -0.775595 10.932577 0.846861 31 6 0 -0.899264 10.457742 2.141292 32 1 0 4.042589 11.816678 5.974217 33 1 0 0.794535 12.524754 3.468834 34 1 0 0.904683 7.946524 5.320417 35 1 0 -2.219794 8.957030 4.135842 36 1 0 -2.757776 7.022055 8.945760 37 1 0 -1.011530 6.825648 10.485842 38 1 0 0.658276 5.825515 11.985921 39 1 0 3.169958 4.940335 8.605424 40 1 0 1.475380 5.924182 7.098175 41 1 0 1.961306 8.705452 2.430153 42 1 0 0.485455 10.953811 -0.909420 43 1 0 -1.558924 11.555846 0.432548 44 1 0 -0.946225 11.045156 4.900712 45 1 0 -0.210278 10.061433 6.177619 46 1 0 -0.494576 6.482325 3.614657 47 1 0 -2.270358 6.502875 3.599940 48 1 0 -1.365034 7.426649 2.389960 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.904173 0.000000 3 F 8.727970 5.419683 0.000000 4 O 4.649185 4.244125 4.789945 0.000000 5 N 5.471831 3.865973 5.515414 2.843537 0.000000 6 N 5.993557 5.175428 6.092444 3.092449 1.352357 7 N 7.660572 5.274580 5.430600 4.464358 2.190560 8 N 2.553184 5.243548 7.421348 2.764464 4.375526 9 N 9.348860 12.642915 13.126244 8.980348 10.105162 10 C 7.268908 5.814100 5.997006 4.048251 2.083779 11 C 6.607193 3.970111 5.092145 3.780116 1.344178 12 C 4.096414 3.020906 5.802498 2.419222 1.447659 13 C 4.035572 2.884008 4.879466 1.404470 2.488593 14 C 2.848913 2.997882 5.891247 2.441316 3.846276 15 C 3.717713 3.808994 5.631737 2.953871 5.045649 16 C 1.733262 4.215157 7.178944 2.944318 4.279959 17 C 1.718012 6.318567 9.539300 4.985345 5.939769 18 C 2.539611 6.326699 8.790615 4.078008 5.342971 19 C 8.191613 11.531800 12.233185 7.951350 9.114021 20 C 3.986077 7.607037 9.482291 4.744754 6.035555 21 C 4.704315 8.679811 10.820075 6.054517 7.004642 22 C 6.078628 9.902051 11.610755 6.935348 7.903120 23 C 6.760624 10.171883 11.196064 6.737155 7.951073 24 C 6.292514 9.279627 9.909418 5.591338 7.112132 25 C 4.975493 7.966996 8.981382 4.462915 6.105810 26 C 5.265205 2.373887 3.622780 2.358821 2.976249 27 C 6.429385 3.622426 2.346917 2.646310 3.596886 28 C 7.599745 4.074808 1.344884 4.030570 4.596173 29 C 7.843542 3.614757 2.351563 4.944226 5.069030 30 C 6.923809 2.342254 3.608203 4.795879 4.647156 31 C 5.599938 1.354619 4.065348 3.685064 3.638028 32 H 8.069479 6.888911 6.622725 4.774532 3.125372 33 H 6.765463 3.343956 4.897412 4.260297 2.133177 34 H 4.127042 4.781728 5.735799 0.974268 3.238793 35 H 2.848851 2.275500 6.230778 3.357460 4.114798 36 H 2.453900 7.229332 10.618160 6.047892 6.865030 37 H 4.432351 8.683896 11.343087 6.555831 7.251052 38 H 6.777334 10.756373 12.649852 7.952169 8.740801 39 H 7.114983 9.724798 9.754099 5.780384 7.444200 40 H 4.914953 7.361400 7.989485 3.627676 5.630183 41 H 6.571669 4.511206 2.587085 2.247753 3.718897 42 H 8.877715 4.500891 2.596522 5.987652 6.030922 43 H 7.363152 2.555096 4.506531 5.765298 5.380612 44 H 4.130798 2.333233 6.146443 3.360556 2.075369 45 H 3.541953 3.867930 6.737301 2.709395 2.045883 46 H 4.208344 4.652233 5.517060 2.615965 5.170081 47 H 3.467275 4.384618 6.609531 3.938437 5.954734 48 H 4.613221 3.474711 4.914455 3.348170 5.237590 6 7 8 9 10 6 N 0.000000 7 N 2.261260 0.000000 8 N 4.473260 6.432020 0.000000 9 N 9.129090 11.227603 7.624294 0.000000 10 C 1.320054 1.359440 5.759676 9.917668 0.000000 11 C 2.203398 1.321513 5.649958 11.283886 2.088243 12 C 2.438241 3.602032 3.345518 9.962253 3.475031 13 C 3.300546 4.376027 2.955634 9.967363 4.273118 14 C 4.630517 5.868220 2.474326 10.036615 5.726812 15 C 5.748322 6.878727 3.182309 10.375256 6.761188 16 C 4.757076 6.436835 1.302951 8.885041 6.015953 17 C 6.083849 8.071683 2.305144 7.760269 7.401928 18 C 5.280976 7.384809 1.379649 6.862052 6.588048 19 C 8.206859 10.361260 6.482049 1.159859 9.080528 20 C 5.645660 7.873117 2.463316 5.387460 6.876527 21 C 6.530653 8.781674 3.726325 4.831208 7.723595 22 C 7.238042 9.493486 4.871027 3.508703 8.325273 23 C 7.162082 9.377587 5.079531 2.595296 8.154956 24 C 6.362539 8.529718 4.247543 3.509267 7.353153 25 C 5.553286 7.738521 2.868483 4.832023 6.673550 26 C 3.993113 4.275914 4.420626 11.308283 4.589764 27 C 4.333132 4.331937 5.187484 11.482011 4.665129 28 C 5.394904 4.861539 6.538544 12.796508 5.476010 29 C 6.088749 5.318954 7.208882 13.881536 6.153469 30 C 5.852626 5.269520 6.681959 13.747366 6.096282 31 C 4.873287 4.766607 5.351280 12.526016 5.363133 32 H 2.099296 2.151366 6.393675 9.637936 1.080837 33 H 3.231557 2.148742 6.124019 12.220176 3.147829 34 H 3.266527 5.015802 1.926268 8.129257 4.389320 35 H 5.106430 6.101069 3.316519 10.930734 6.141687 36 H 6.955596 8.969507 3.347920 7.718635 8.262812 37 H 6.896056 9.101285 4.065793 5.634875 8.114177 38 H 8.056497 10.295717 5.827848 3.491318 9.113752 39 H 6.623626 8.677951 4.887662 3.492279 7.492183 40 H 5.165476 7.235993 2.525481 5.645541 6.256270 41 H 4.125924 4.411620 4.937719 10.681015 4.472370 42 H 7.024783 6.025710 8.283590 14.884027 6.961141 43 H 6.651687 5.946817 7.440751 14.657101 6.869730 44 H 3.262668 3.968820 4.036925 10.875122 4.124939 45 H 2.522429 4.196070 2.737427 9.113463 3.756051 46 H 5.645105 6.910063 3.002215 9.651588 6.643062 47 H 6.656260 7.875463 3.486569 10.576391 7.732281 48 H 6.074663 6.861056 4.184828 11.331534 6.938808 11 12 13 14 15 11 C 0.000000 12 C 2.522694 0.000000 13 C 3.346043 1.553554 0.000000 14 C 4.760572 2.549277 1.563837 0.000000 15 C 5.839165 3.921330 2.560268 1.535517 0.000000 16 C 5.443022 2.968034 2.521212 1.506480 2.487522 17 C 7.220722 4.774860 4.810215 3.917146 4.684001 18 C 6.668221 4.355220 4.256218 3.668889 4.359702 19 C 10.329901 8.891775 8.888885 8.909370 9.277187 20 C 7.372261 5.318677 5.261180 4.931395 5.495146 21 C 8.340778 6.338523 6.491838 6.137528 6.787145 22 C 9.211598 7.410099 7.553882 7.334000 7.902590 23 C 9.215120 7.603519 7.587619 7.528095 7.942609 24 C 8.348126 6.779841 6.569674 6.589195 6.879310 25 C 7.383983 5.594668 5.322136 5.229824 5.568211 26 C 3.218327 2.512411 1.526217 2.538099 3.003522 27 C 3.605760 3.567755 2.533153 3.629265 3.682341 28 C 4.237397 4.702527 3.806446 4.778967 4.684996 29 C 4.539646 5.064376 4.351023 5.133806 5.126161 30 C 4.232499 4.383414 3.849073 4.427623 4.658847 31 C 3.575550 3.107890 2.562996 3.125091 3.625055 32 H 3.131892 4.461679 5.200895 6.636368 7.615704 33 H 1.080477 2.854918 3.538913 4.813013 5.838213 34 H 4.374688 2.655277 1.924543 2.488092 3.075883 35 H 4.872808 2.750072 2.166479 1.092112 2.154499 36 H 8.144670 5.732855 5.869234 4.953818 5.683918 37 H 8.578869 6.487806 6.781055 6.303460 7.067099 38 H 10.039212 8.262378 8.510245 8.263380 8.882996 39 H 8.601768 7.243117 6.914407 7.064451 7.216387 40 H 6.851640 5.129258 4.619271 4.608392 4.789540 41 H 3.912785 3.807845 2.725411 3.871175 3.833182 42 H 5.363134 6.108955 5.433878 6.185459 6.094024 43 H 4.887315 5.066490 4.698357 5.102196 5.371874 44 H 2.733719 1.090368 2.190343 2.807923 4.226848 45 H 3.309042 1.090315 2.180517 2.761894 4.198654 46 H 6.023393 4.220509 2.781778 2.169510 1.092032 47 H 6.795343 4.715393 3.510905 2.171532 1.092348 48 H 5.800474 4.242383 2.824856 2.173980 1.092277 16 17 18 19 20 16 C 0.000000 17 C 2.431310 0.000000 18 C 2.226558 1.365993 0.000000 19 C 7.734897 6.613664 5.702197 0.000000 20 C 3.596572 2.537510 1.474677 4.227602 0.000000 21 C 4.716932 3.034780 2.503547 3.719586 1.400248 22 C 5.972914 4.411632 3.775461 2.453550 2.420879 23 C 6.316443 5.202718 4.266767 1.435438 2.792164 24 C 5.538483 4.939344 3.764798 2.453796 2.421010 25 C 4.155870 3.756628 2.486851 3.720114 1.399861 26 C 3.866640 6.243133 5.748603 10.259000 6.749666 27 C 4.882221 7.240944 6.555060 10.498581 7.364218 28 C 6.137893 8.534805 7.909096 11.834443 8.745739 29 C 6.585737 8.991410 8.551399 12.879943 9.539373 30 C 5.874181 8.214107 7.955368 12.694239 9.079985 31 C 4.527779 6.848283 6.598242 11.451482 7.747382 32 H 6.812084 8.021282 7.118982 8.896056 7.198886 33 H 5.697762 7.609055 7.193416 11.234988 8.049746 34 H 2.453055 4.195358 3.175594 7.072124 3.772422 35 H 2.120050 4.267303 4.329116 9.790065 5.699089 36 H 3.489713 1.079779 2.208777 6.611394 2.940063 37 H 4.822884 2.753575 2.729223 4.584745 2.161136 38 H 6.859517 5.077136 4.648615 2.675366 3.403675 39 H 6.179928 5.875681 4.633380 2.675759 3.403979 40 H 3.778655 4.023011 2.686504 4.593609 2.150934 41 H 4.904142 7.143552 6.283618 9.740683 6.905715 42 H 7.650927 10.059219 9.629242 13.898603 10.611274 43 H 6.517773 8.773166 8.654882 13.585976 9.854573 44 H 3.356338 5.095683 4.951261 9.788019 6.059512 45 H 2.579437 3.930822 3.509001 8.030016 4.423354 46 H 2.771821 4.805841 4.202449 8.590592 5.102921 47 H 2.697432 4.501073 4.416728 9.468506 5.611707 48 H 3.440356 5.716489 5.412520 10.249751 6.538525 21 22 23 24 25 21 C 0.000000 22 C 1.385601 0.000000 23 C 2.407635 1.399689 0.000000 24 C 2.789237 2.426707 1.399143 0.000000 25 C 2.414395 2.789160 2.407571 1.386120 0.000000 26 C 8.005939 9.042530 8.998229 7.904955 6.702763 27 C 8.679033 9.581325 9.337899 8.132127 7.056936 28 C 10.062231 10.964629 10.698424 9.472507 8.421727 29 C 10.818403 11.820488 11.681156 10.510702 9.378423 30 C 10.293829 11.396457 11.419713 10.343361 9.121460 31 C 8.937332 10.064393 10.147825 9.122105 7.867801 32 H 7.957100 8.390736 8.115017 7.366182 6.877890 33 H 9.046853 10.005221 10.067612 9.182907 8.135456 34 H 5.091798 5.978452 5.818421 4.709353 3.526970 35 H 6.793376 8.061469 8.385728 7.534701 6.162453 36 H 2.942640 4.261983 5.272397 5.281494 4.281295 37 H 1.084398 2.133403 3.385692 3.873400 3.401978 38 H 2.146850 1.083862 2.157578 3.408482 3.872997 39 H 3.873211 3.408591 2.157019 1.083981 2.147638 40 H 3.395687 3.872712 3.390752 2.142444 1.083569 41 H 8.239217 9.026581 8.651219 7.392704 6.419352 42 H 11.896406 12.887346 12.720009 11.529911 10.419557 43 H 11.021417 12.176217 12.282829 11.252814 9.998174 44 H 6.996812 8.149167 8.469549 7.717655 6.493489 45 H 5.341652 6.429120 6.724703 6.024352 4.851598 46 H 6.461663 7.448817 7.319196 6.159525 4.928039 47 H 6.817041 7.974617 8.117503 7.145013 5.828641 48 H 7.844147 8.946292 8.938139 7.824747 6.542661 26 27 28 29 30 26 C 0.000000 27 C 1.393748 0.000000 28 C 2.405792 1.385308 0.000000 29 C 2.825208 2.428901 1.384949 0.000000 30 C 2.443018 2.785968 2.380735 1.390394 0.000000 31 C 1.394882 2.378962 2.720502 2.394065 1.384310 32 H 5.559891 5.492903 6.270420 7.037846 7.091284 33 H 3.049788 3.543462 3.918262 3.899815 3.446024 34 H 3.196774 3.609143 4.993485 5.876983 5.634940 35 H 2.758444 4.040148 4.998683 5.055732 4.099498 36 H 7.296781 8.316135 9.604963 10.031201 9.209418 37 H 8.304587 9.118391 10.487209 11.129002 10.480100 38 H 10.013845 10.597452 11.981636 12.807365 12.337614 39 H 8.132037 8.174777 9.462108 10.593105 10.567385 40 H 5.898361 6.137743 7.480800 8.486393 8.320447 41 H 2.146034 1.081634 2.145996 3.402901 3.867496 42 H 3.908187 3.404873 2.147690 1.083161 2.162227 43 H 3.410123 3.868862 3.377271 2.162207 1.083386 44 H 2.752633 3.992861 4.928414 4.987672 4.059002 45 H 3.461355 4.469139 5.690060 6.121638 5.430972 46 H 3.332395 3.678431 4.770670 5.476113 5.248276 47 H 4.010182 4.743013 5.666739 5.989939 5.425496 48 H 2.668756 3.205896 3.956679 4.270915 3.875581 31 32 33 34 35 31 C 0.000000 32 H 6.399994 0.000000 33 H 2.983934 4.162712 0.000000 34 H 4.434780 5.025137 4.939705 0.000000 35 H 2.823856 7.125633 4.718022 3.490945 0.000000 36 H 7.845941 8.835352 8.537876 5.235586 5.212377 37 H 9.101441 8.414824 9.218464 5.622264 6.806262 38 H 10.990913 9.137187 10.836934 6.999166 8.928237 39 H 9.422597 7.414096 9.463118 4.995989 8.072201 40 H 7.124801 6.524979 7.563281 2.752451 5.623869 41 H 3.367019 5.154790 4.126413 3.169551 4.522639 42 H 3.386795 7.796294 4.661814 6.930397 6.063017 43 H 2.135601 7.883849 3.961892 6.556511 4.572196 44 H 2.821641 5.161000 2.696244 3.633666 2.562670 45 H 4.113842 4.605337 3.796724 2.539837 3.070296 46 H 4.258933 7.389770 6.180131 2.647909 3.061401 47 H 4.432665 8.586442 6.758238 3.889094 2.512494 48 H 3.076736 7.833367 5.640779 3.742922 2.474022 36 37 38 39 40 36 H 0.000000 37 H 2.336622 0.000000 38 H 4.726911 2.457387 0.000000 39 H 6.291853 4.957340 4.303470 0.000000 40 H 4.747474 4.298099 4.956556 2.472114 0.000000 41 H 8.219288 8.790083 10.065020 7.332865 5.455457 42 H 11.095127 12.212073 13.878729 11.571547 9.507824 43 H 9.719429 11.123990 13.085607 11.529233 9.238681 44 H 5.985772 7.000157 8.945348 8.242371 6.075968 45 H 4.836339 5.447302 7.241115 6.598929 4.561327 46 H 5.816704 6.899152 8.475761 6.380775 4.040686 47 H 5.393044 7.007459 8.908445 7.556020 5.157819 48 H 6.714308 8.125852 9.936794 8.085783 5.700232 41 42 43 44 45 41 H 0.000000 42 H 4.287891 0.000000 43 H 4.950474 2.518494 0.000000 44 H 4.475669 5.984622 4.538799 0.000000 45 H 4.538498 7.176804 6.087525 1.771954 0.000000 46 H 3.518053 6.435987 6.082703 4.762074 4.411305 47 H 4.911896 6.909390 6.005915 4.906898 4.853009 48 H 3.563915 5.172147 4.573765 4.424124 4.756250 46 47 48 46 H 0.000000 47 H 1.775962 0.000000 48 H 1.774635 1.771163 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2319122 0.0729730 0.0655470 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.4765690436 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4341128443 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-13308.chk" B after Tr= 0.000016 0.000004 -0.000006 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 6.22D-15 for 907. Iteration 1 A*A^-1 deviation from orthogonality is 3.79D-15 for 3650 1033. Iteration 1 A^-1*A deviation from unit magnitude is 6.22D-15 for 1833. Iteration 1 A^-1*A deviation from orthogonality is 3.27D-15 for 3672 3582. Error on total polarization charges = 0.01037 SCF Done: E(RwB97XD) = -1794.99735037 A.U. after 3 cycles NFock= 3 Conv=0.80D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000043 0.000002003 0.000001150 2 9 0.000000523 0.000001765 0.000001193 3 9 -0.000001455 -0.000000595 -0.000000790 4 8 -0.000000388 -0.000000490 0.000000001 5 7 0.000001645 0.000000022 0.000000062 6 7 0.000001777 -0.000001272 -0.000000426 7 7 0.000002180 -0.000001145 -0.000000261 8 7 -0.000000501 0.000000352 0.000000342 9 7 -0.000000141 -0.000003071 -0.000002006 10 6 0.000002025 -0.000001889 -0.000000557 11 6 0.000001744 -0.000001015 -0.000000079 12 6 0.000000711 0.000000125 0.000000506 13 6 -0.000000171 0.000000824 0.000000033 14 6 -0.000000614 0.000001159 0.000000749 15 6 -0.000001609 0.000001571 0.000000518 16 6 -0.000000171 0.000001148 0.000000707 17 6 0.000000159 0.000001199 0.000000834 18 6 0.000000123 0.000000513 0.000000003 19 6 -0.000000071 -0.000002515 -0.000001599 20 6 -0.000000054 -0.000000336 -0.000000171 21 6 0.000000440 -0.000000441 -0.000000087 22 6 0.000000529 -0.000001227 -0.000000623 23 6 -0.000000098 -0.000001718 -0.000001165 24 6 -0.000000529 -0.000001607 -0.000001067 25 6 -0.000000522 -0.000000989 -0.000000798 26 6 -0.000000428 0.000000522 0.000000359 27 6 -0.000000796 -0.000000094 -0.000000292 28 6 -0.000001233 0.000000062 0.000000032 29 6 -0.000000791 0.000000756 0.000000114 30 6 -0.000000275 0.000001350 0.000000843 31 6 -0.000000189 0.000001312 0.000000910 32 1 0.000002322 -0.000002367 -0.000001033 33 1 0.000001761 -0.000000009 0.000000344 34 1 -0.000000377 -0.000000330 -0.000000504 35 1 -0.000000340 0.000001801 0.000001055 36 1 0.000000467 0.000001467 0.000001034 37 1 0.000000865 0.000000057 0.000000306 38 1 0.000000823 -0.000001199 -0.000000498 39 1 -0.000000970 -0.000002151 -0.000001655 40 1 -0.000000948 -0.000000861 -0.000000789 41 1 -0.000001089 -0.000000589 -0.000000665 42 1 -0.000001041 0.000000816 0.000000303 43 1 -0.000000076 0.000001921 0.000001157 44 1 0.000001415 0.000000883 0.000000848 45 1 0.000001324 0.000000234 0.000000435 46 1 -0.000002041 0.000000734 0.000000023 47 1 -0.000002038 0.000001874 0.000000731 48 1 -0.000001919 0.000001440 0.000000471 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003071 RMS 0.000001082 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000000620 RMS 0.000000138 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= -4.82D-11 DEPred=-3.61D-11 R= 1.34D+00 Trust test= 1.34D+00 RLast= 4.65D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 0 0 0 0 -1 0 1 -1 1 1 1 0 -1 0 0 Eigenvalues --- 0.00138 0.00299 0.00365 0.00535 0.00851 Eigenvalues --- 0.00913 0.01228 0.01441 0.01590 0.01794 Eigenvalues --- 0.01856 0.01947 0.02077 0.02105 0.02110 Eigenvalues --- 0.02156 0.02171 0.02191 0.02207 0.02211 Eigenvalues --- 0.02218 0.02232 0.02241 0.02242 0.02250 Eigenvalues --- 0.02271 0.02276 0.02288 0.02339 0.02465 Eigenvalues --- 0.02494 0.02870 0.03173 0.03672 0.04330 Eigenvalues --- 0.04588 0.05199 0.05352 0.05555 0.05633 Eigenvalues --- 0.05701 0.06032 0.06507 0.06907 0.07351 Eigenvalues --- 0.08088 0.08412 0.09084 0.09758 0.12601 Eigenvalues --- 0.14528 0.15509 0.15898 0.15923 0.15973 Eigenvalues --- 0.15997 0.16000 0.16000 0.16003 0.16006 Eigenvalues --- 0.16012 0.16032 0.16334 0.17052 0.17620 Eigenvalues --- 0.19006 0.19427 0.21420 0.22000 0.22152 Eigenvalues --- 0.22792 0.22956 0.23334 0.23700 0.23999 Eigenvalues --- 0.24457 0.24570 0.24810 0.24985 0.25008 Eigenvalues --- 0.25062 0.25347 0.25858 0.26230 0.26561 Eigenvalues --- 0.27282 0.29042 0.29937 0.30028 0.30838 Eigenvalues --- 0.32854 0.34217 0.34410 0.34558 0.34586 Eigenvalues --- 0.34702 0.34872 0.35007 0.35113 0.35400 Eigenvalues --- 0.35501 0.35525 0.35560 0.35586 0.35611 Eigenvalues --- 0.35797 0.35893 0.35993 0.36408 0.37308 Eigenvalues --- 0.39130 0.40337 0.41096 0.42125 0.42490 Eigenvalues --- 0.42835 0.43552 0.44099 0.45860 0.46133 Eigenvalues --- 0.46773 0.47014 0.47121 0.47587 0.47728 Eigenvalues --- 0.48148 0.48447 0.49297 0.50533 0.52079 Eigenvalues --- 0.53019 0.53293 0.54111 0.55792 0.59557 Eigenvalues --- 0.63336 0.67167 1.28514 En-DIIS/RFO-DIIS IScMMF= 0 using points: 20 19 18 17 16 RFO step: Lambda=-1.12064166D-11. DidBck=T Rises=F RFO-DIIS coefs: 0.52835 0.43028 0.00348 0.04529 -0.00741 Iteration 1 RMS(Cart)= 0.00001244 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27539 0.00000 0.00000 0.00000 0.00000 3.27539 R2 3.24657 0.00000 0.00000 0.00000 0.00000 3.24657 R3 2.55986 0.00000 0.00000 0.00000 0.00000 2.55986 R4 2.54146 0.00000 0.00000 0.00000 0.00000 2.54146 R5 2.65406 0.00000 0.00000 0.00000 0.00000 2.65406 R6 1.84110 0.00000 0.00000 0.00000 0.00000 1.84110 R7 2.55558 0.00000 0.00000 0.00000 0.00000 2.55558 R8 2.54013 0.00000 0.00000 0.00000 0.00000 2.54013 R9 2.73568 0.00000 0.00000 0.00000 0.00000 2.73568 R10 2.49454 0.00000 0.00000 0.00000 0.00000 2.49454 R11 2.56897 0.00000 0.00000 0.00000 0.00000 2.56897 R12 2.49730 0.00000 0.00000 0.00000 0.00000 2.49730 R13 2.46222 0.00000 0.00000 0.00000 0.00000 2.46222 R14 2.60716 0.00000 0.00000 0.00000 0.00000 2.60716 R15 2.19181 0.00000 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0.00000 0.00000 0.01590 D89 3.13798 0.00000 0.00000 0.00000 0.00000 3.13798 D90 0.00040 0.00000 0.00000 0.00000 0.00000 0.00040 D91 0.00603 0.00000 0.00000 0.00000 0.00000 0.00603 D92 -3.13154 0.00000 0.00000 0.00000 0.00000 -3.13155 D93 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D94 0.00317 0.00000 0.00000 0.00000 0.00000 0.00317 D95 -0.00401 0.00000 0.00000 0.00000 0.00000 -0.00402 D96 3.14074 0.00000 0.00000 0.00000 0.00000 3.14074 D97 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00001 D98 -3.13507 0.00000 0.00000 0.00000 0.00000 -3.13507 D99 3.13840 0.00000 0.00000 0.00000 0.00000 3.13841 D100 0.00335 0.00000 0.00000 0.00000 0.00000 0.00335 D101 -3.10965 0.00000 0.00000 0.00000 0.00000 -3.10965 D102 0.02720 0.00000 0.00000 0.00000 0.00000 0.02720 D103 0.00176 0.00000 0.00000 0.00000 0.00000 0.00176 D104 3.13861 0.00000 0.00000 0.00000 0.00000 3.13861 D105 -0.02214 0.00000 0.00000 0.00000 0.00000 -0.02214 D106 3.10872 0.00000 0.00000 0.00000 0.00000 3.10872 D107 -3.13280 0.00000 0.00000 0.00000 0.00000 -3.13280 D108 -0.00193 0.00000 0.00000 0.00000 0.00000 -0.00193 D109 3.13917 0.00000 0.00000 0.00000 0.00000 3.13917 D110 -0.00043 0.00000 0.00000 0.00000 0.00000 -0.00043 D111 0.00235 0.00000 0.00000 0.00000 0.00000 0.00235 D112 -3.13725 0.00000 0.00000 0.00000 0.00000 -3.13725 D113 -3.14042 0.00000 0.00000 0.00000 0.00000 -3.14042 D114 0.00062 0.00000 0.00000 0.00000 0.00000 0.00062 D115 -0.00083 0.00000 0.00000 0.00000 0.00000 -0.00083 D116 3.14022 0.00000 0.00000 0.00000 0.00000 3.14022 D117 0.00069 0.00000 0.00000 0.00000 0.00000 0.00069 D118 3.14116 0.00000 0.00000 0.00000 0.00000 3.14116 D119 -3.14035 0.00000 0.00000 0.00000 0.00000 -3.14035 D120 0.00012 0.00000 0.00000 0.00000 0.00000 0.00012 D121 3.13176 0.00000 0.00000 0.00000 0.00000 3.13176 D122 0.00071 0.00000 0.00000 0.00000 0.00000 0.00071 D123 -0.00873 0.00000 0.00000 0.00000 0.00000 -0.00873 D124 -3.13978 0.00000 0.00000 0.00000 0.00000 -3.13978 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000076 0.000006 NO RMS Displacement 0.000012 0.000004 NO Predicted change in Energy=-1.926626D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992892 7.927719 6.677256 2 9 0 -2.007023 10.812327 2.835646 3 9 0 2.412053 9.469458 -0.000096 4 8 0 1.072990 8.393438 4.471217 5 7 0 1.117239 11.169715 5.084427 6 7 0 2.151770 10.906571 5.914710 7 7 0 2.699612 12.550898 4.462349 8 7 0 -0.511384 7.358176 6.486226 9 7 0 3.789786 4.281842 11.978581 10 6 0 3.071498 11.759363 5.503142 11 6 0 1.464027 12.145347 4.227284 12 6 0 -0.104889 10.396143 5.145314 13 6 0 -0.064480 9.169023 4.193434 14 6 0 -1.365193 8.319442 4.372162 15 6 0 -1.373750 7.104236 3.433540 16 6 0 -1.499381 7.859310 5.800362 17 6 0 -2.209255 7.235685 8.040549 18 6 0 -0.890944 7.007106 7.765333 19 6 0 2.997845 4.744206 11.268426 20 6 0 0.109685 6.428969 8.681396 21 6 0 -0.108380 6.398469 10.064224 22 6 0 0.832838 5.843615 10.916361 23 6 0 2.017508 5.316145 10.389616 24 6 0 2.251263 5.348874 9.010527 25 6 0 1.300583 5.902556 8.167334 26 6 0 0.062462 9.652385 2.751357 27 6 0 1.187992 9.325465 1.997142 28 6 0 1.313272 9.799686 0.701573 29 6 0 0.352950 10.600265 0.105806 30 6 0 -0.775596 10.932569 0.846857 31 6 0 -0.899264 10.457739 2.141290 32 1 0 4.042582 11.816697 5.974221 33 1 0 0.794539 12.524745 3.468816 34 1 0 0.904683 7.946527 5.320418 35 1 0 -2.219793 8.957030 4.135842 36 1 0 -2.757771 7.022080 8.945770 37 1 0 -1.011541 6.825618 10.485844 38 1 0 0.658262 5.825475 11.985917 39 1 0 3.169967 4.940354 8.605422 40 1 0 1.475391 5.924209 7.098178 41 1 0 1.961306 8.705451 2.430156 42 1 0 0.485455 10.953799 -0.909425 43 1 0 -1.558925 11.555837 0.432540 44 1 0 -0.946227 11.045161 4.900711 45 1 0 -0.210276 10.061440 6.177618 46 1 0 -0.494571 6.482326 3.614667 47 1 0 -2.270353 6.502874 3.599948 48 1 0 -1.365030 7.426644 2.389967 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.904168 0.000000 3 F 8.727968 5.419683 0.000000 4 O 4.649182 4.244125 4.789943 0.000000 5 N 5.471819 3.865974 5.515415 2.843536 0.000000 6 N 5.993544 5.175430 6.092453 3.092455 1.352357 7 N 7.660561 5.274581 5.430597 4.464354 2.190560 8 N 2.553184 5.243551 7.421346 2.764466 4.375532 9 N 9.348861 12.642923 13.126242 8.980352 10.105180 10 C 7.268896 5.814102 5.997013 4.048253 2.083779 11 C 6.607183 3.970111 5.092139 3.780110 1.344178 12 C 4.096404 3.020908 5.802498 2.419222 1.447659 13 C 4.035567 2.884009 4.879465 1.404470 2.488593 14 C 2.848913 2.997884 5.891245 2.441316 3.846277 15 C 3.717719 3.808997 5.631735 2.953871 5.045649 16 C 1.733262 4.215157 7.178942 2.944318 4.279958 17 C 1.718012 6.318566 9.539298 4.985344 5.939764 18 C 2.539611 6.326702 8.790612 4.078009 5.342974 19 C 8.191613 11.531807 12.233183 7.951353 9.114038 20 C 3.986077 7.607041 9.482288 4.744756 6.035563 21 C 4.704314 8.679823 10.820079 6.054525 7.004663 22 C 6.078627 9.902063 11.610758 6.935355 7.903143 23 C 6.760625 10.171889 11.196062 6.737158 7.951088 24 C 6.292516 9.279627 9.909410 5.591336 7.112135 25 C 4.975495 7.966995 8.981374 4.462911 6.105808 26 C 5.265201 2.373887 3.622780 2.358820 2.976250 27 C 6.429381 3.622426 2.346917 2.646308 3.596886 28 C 7.599742 4.074808 1.344884 4.030568 4.596174 29 C 7.843539 3.614757 2.351563 4.944224 5.069031 30 C 6.923805 2.342254 3.608203 4.795878 4.647157 31 C 5.599934 1.354619 4.065349 3.685063 3.638029 32 H 8.069467 6.888914 6.622736 4.774537 3.125372 33 H 6.765454 3.343954 4.897396 4.260287 2.133177 34 H 4.127039 4.781729 5.735796 0.974268 3.238797 35 H 2.848850 2.275501 6.230776 3.357460 4.114799 36 H 2.453899 7.229329 10.618157 6.047890 6.865023 37 H 4.432349 8.683913 11.343096 6.555842 7.251081 38 H 6.777333 10.756389 12.649858 7.952179 8.740831 39 H 7.114985 9.724794 9.754085 5.780377 7.444195 40 H 4.914955 7.361391 7.989469 3.627664 5.630168 41 H 6.571666 4.511206 2.587085 2.247751 3.718898 42 H 8.877712 4.500891 2.596522 5.987650 6.030923 43 H 7.363149 2.555096 4.506531 5.765297 5.380613 44 H 4.130785 2.333236 6.146446 3.360556 2.075369 45 H 3.541942 3.867933 6.737300 2.709393 2.045882 46 H 4.208351 4.652236 5.517059 2.615965 5.170081 47 H 3.467286 4.384620 6.609529 3.938437 5.954734 48 H 4.613226 3.474714 4.914453 3.348169 5.237591 6 7 8 9 10 6 N 0.000000 7 N 2.261260 0.000000 8 N 4.473268 6.432025 0.000000 9 N 9.129111 11.227623 7.624294 0.000000 10 C 1.320054 1.359440 5.759683 9.917691 0.000000 11 C 2.203398 1.321513 5.649963 11.283904 2.088243 12 C 2.438240 3.602032 3.345524 9.962265 3.475031 13 C 3.300550 4.376026 2.955637 9.967369 4.273120 14 C 4.630520 5.868219 2.474326 10.036615 5.726814 15 C 5.748326 6.878725 3.182303 10.375247 6.761190 16 C 4.757076 6.436833 1.302952 8.885042 6.015952 17 C 6.083841 8.071677 2.305143 7.760270 7.401921 18 C 5.280979 7.384811 1.379649 6.862052 6.588050 19 C 8.206879 10.361278 6.482050 1.159859 9.080549 20 C 5.645670 7.873126 2.463316 5.387461 6.876536 21 C 6.530676 8.781697 3.726328 4.831208 7.723618 22 C 7.238067 9.493512 4.871029 3.508703 8.325300 23 C 7.162100 9.377602 5.079532 2.595296 8.154973 24 C 6.362545 8.529719 4.247542 3.509268 7.353157 25 C 5.553287 7.738518 2.868480 4.832024 6.673549 26 C 3.993118 4.275913 4.420627 11.308287 4.589768 27 C 4.333140 4.331935 5.187484 11.482012 4.665135 28 C 5.394912 4.861537 6.538544 12.796509 5.476016 29 C 6.088755 5.318953 7.208882 13.881538 6.153474 30 C 5.852631 5.269520 6.681960 13.747370 6.096286 31 C 4.873291 4.766607 5.351282 12.526022 5.363136 32 H 2.099296 2.151366 6.393682 9.637961 1.080837 33 H 3.231557 2.148742 6.124022 12.220191 3.147829 34 H 3.266538 5.015804 1.926269 8.129261 4.389327 35 H 5.106432 6.101069 3.316520 10.930737 6.141689 36 H 6.955586 8.969499 3.347920 7.718637 8.262803 37 H 6.896084 9.101317 4.065798 5.634874 8.114208 38 H 8.056529 10.295752 5.827851 3.491318 9.113787 39 H 6.623625 8.677942 4.887659 3.492279 7.492178 40 H 5.165464 7.235974 2.525475 5.645541 6.256254 41 H 4.125933 4.411618 4.937717 10.681015 4.472376 42 H 7.024789 6.025710 8.283589 14.884029 6.961147 43 H 6.651691 5.946818 7.440753 14.657107 6.869733 44 H 3.262665 3.968822 4.036930 10.875135 4.124939 45 H 2.522425 4.196070 2.737433 9.113475 3.756048 46 H 5.645110 6.910061 3.002207 9.651575 6.643064 47 H 6.656263 7.875461 3.486562 10.576378 7.732283 48 H 6.074668 6.861054 4.184823 11.331525 6.938811 11 12 13 14 15 11 C 0.000000 12 C 2.522695 0.000000 13 C 3.346040 1.553554 0.000000 14 C 4.760570 2.549278 1.563837 0.000000 15 C 5.839162 3.921330 2.560268 1.535516 0.000000 16 C 5.443020 2.968033 2.521211 1.506480 2.487522 17 C 7.220718 4.774855 4.810213 3.917145 4.684002 18 C 6.668224 4.355222 4.256218 3.668889 4.359698 19 C 10.329916 8.891786 8.888890 8.909369 9.277177 20 C 7.372269 5.318684 5.261182 4.931394 5.495139 21 C 8.340800 6.338541 6.491847 6.137531 6.787138 22 C 9.211622 7.410117 7.553891 7.334002 7.902582 23 C 9.215134 7.603530 7.587623 7.528095 7.942600 24 C 8.348126 6.779842 6.569673 6.589192 6.879302 25 C 7.383979 5.594666 5.322132 5.229821 5.568204 26 C 3.218323 2.512411 1.526217 2.538099 3.003522 27 C 3.605754 3.567755 2.533152 3.629264 3.682339 28 C 4.237391 4.702528 3.806445 4.778966 4.684995 29 C 4.539642 5.064377 4.351023 5.133806 5.126161 30 C 4.232497 4.383415 3.849072 4.427623 4.658847 31 C 3.575547 3.107891 2.562996 3.125092 3.625056 32 H 3.131892 4.461679 5.200898 6.636371 7.615708 33 H 1.080477 2.854919 3.538906 4.813009 5.838206 34 H 4.374688 2.655281 1.924543 2.488089 3.075877 35 H 4.872808 2.750073 2.166479 1.092112 2.154499 36 H 8.144664 5.732849 5.869231 4.953817 5.683919 37 H 8.578900 6.487830 6.781069 6.303465 7.067093 38 H 10.039245 8.262401 8.510257 8.263383 8.882987 39 H 8.601759 7.243113 6.914401 7.064446 7.216378 40 H 6.851622 5.129246 4.619260 4.608386 4.789534 41 H 3.912779 3.807845 2.725410 3.871173 3.833180 42 H 5.363130 6.108956 5.433877 6.185459 6.094024 43 H 4.887314 5.066492 4.698357 5.102196 5.371875 44 H 2.733723 1.090368 2.190345 2.807925 4.226850 45 H 3.309043 1.090315 2.180516 2.761895 4.198654 46 H 6.023389 4.220509 2.781779 2.169511 1.092032 47 H 6.795340 4.715394 3.510905 2.171532 1.092348 48 H 5.800470 4.242383 2.824856 2.173980 1.092277 16 17 18 19 20 16 C 0.000000 17 C 2.431309 0.000000 18 C 2.226558 1.365993 0.000000 19 C 7.734898 6.613664 5.702198 0.000000 20 C 3.596572 2.537511 1.474677 4.227602 0.000000 21 C 4.716934 3.034777 2.503547 3.719586 1.400248 22 C 5.972916 4.411631 3.775462 2.453550 2.420879 23 C 6.316443 5.202719 4.266767 1.435438 2.792164 24 C 5.538482 4.939346 3.764798 2.453797 2.421010 25 C 4.155869 3.756631 2.486851 3.720114 1.399861 26 C 3.866639 6.243131 5.748604 10.259004 6.749667 27 C 4.882219 7.240941 6.555059 10.498582 7.364217 28 C 6.137892 8.534802 7.909095 11.834443 8.745738 29 C 6.585736 8.991408 8.551398 12.879945 9.539373 30 C 5.874181 8.214106 7.955369 12.694243 9.079986 31 C 4.527779 6.848282 6.598243 11.451487 7.747385 32 H 6.812084 8.021274 7.118984 8.896078 7.198895 33 H 5.697759 7.609052 7.193418 11.235002 8.049753 34 H 2.453054 4.195356 3.175594 7.072128 3.772424 35 H 2.120050 4.267303 4.329117 9.790067 5.699091 36 H 3.489712 1.079779 2.208777 6.611396 2.940064 37 H 4.822888 2.753569 2.729223 4.584745 2.161136 38 H 6.859520 5.077134 4.648615 2.675366 3.403675 39 H 6.179926 5.875684 4.633380 2.675760 3.403979 40 H 3.778653 4.023016 2.686504 4.593609 2.150934 41 H 4.904140 7.143549 6.283615 9.740682 6.905713 42 H 7.650926 10.059217 9.629241 13.898605 10.611274 43 H 6.517773 8.773165 8.654883 13.585982 9.854576 44 H 3.356336 5.095677 4.951263 9.788030 6.059518 45 H 2.579436 3.930816 3.509004 8.030028 4.423362 46 H 2.771821 4.805842 4.202444 8.590580 5.102912 47 H 2.697432 4.501075 4.416724 9.468494 5.611698 48 H 3.440356 5.716490 5.412517 10.249742 6.538519 21 22 23 24 25 21 C 0.000000 22 C 1.385601 0.000000 23 C 2.407635 1.399689 0.000000 24 C 2.789237 2.426706 1.399143 0.000000 25 C 2.414395 2.789160 2.407571 1.386121 0.000000 26 C 8.005947 9.042538 8.998232 7.904952 6.702758 27 C 8.679038 9.581330 9.337900 8.132121 7.056929 28 C 10.062237 10.964634 10.698424 9.472501 8.421720 29 C 10.818410 11.820495 11.681157 10.510697 9.378417 30 C 10.293838 11.396466 11.419716 10.343357 9.121455 31 C 8.937341 10.064403 10.147830 9.122102 7.867797 32 H 7.957123 8.390764 8.115036 7.366187 6.877890 33 H 9.046874 10.005244 10.067624 9.182905 8.135450 34 H 5.091805 5.978460 5.818425 4.709351 3.526966 35 H 6.793381 8.061474 8.385730 7.534700 6.162451 36 H 2.942636 4.261981 5.272400 5.281499 4.281301 37 H 1.084398 2.133403 3.385691 3.873399 3.401978 38 H 2.146850 1.083862 2.157578 3.408482 3.872996 39 H 3.873211 3.408591 2.157019 1.083981 2.147638 40 H 3.395686 3.872711 3.390752 2.142444 1.083569 41 H 8.239221 9.026584 8.651217 7.392697 6.419344 42 H 11.896413 12.887353 12.720010 11.529905 10.419551 43 H 11.021427 12.176227 12.282833 11.252812 9.998170 44 H 6.996828 8.149184 8.469559 7.717656 6.493487 45 H 5.341671 6.429138 6.724714 6.024353 4.851596 46 H 6.461653 7.448805 7.319184 6.159514 4.928030 47 H 6.817030 7.974604 8.117492 7.145005 5.828634 48 H 7.844141 8.946285 8.938130 7.824738 6.542653 26 27 28 29 30 26 C 0.000000 27 C 1.393748 0.000000 28 C 2.405792 1.385308 0.000000 29 C 2.825208 2.428901 1.384949 0.000000 30 C 2.443018 2.785968 2.380735 1.390395 0.000000 31 C 1.394882 2.378962 2.720502 2.394065 1.384310 32 H 5.559897 5.492912 6.270429 7.037854 7.091289 33 H 3.049777 3.543448 3.918247 3.899803 3.446015 34 H 3.196773 3.609141 4.993483 5.876981 5.634939 35 H 2.758442 4.040146 4.998681 5.055730 4.099498 36 H 7.296778 8.316132 9.604960 10.031198 9.209416 37 H 8.304600 9.118401 10.487220 11.129015 10.480114 38 H 10.013856 10.597461 11.981645 12.807376 12.337627 39 H 8.132030 8.174766 9.462096 10.593095 10.567377 40 H 5.898349 6.137728 7.480786 8.486379 8.320435 41 H 2.146034 1.081635 2.145996 3.402900 3.867496 42 H 3.908187 3.404873 2.147690 1.083161 2.162227 43 H 3.410123 3.868862 3.377271 2.162207 1.083386 44 H 2.752636 3.992863 4.928418 4.987675 4.059006 45 H 3.461355 4.469138 5.690060 6.121638 5.430973 46 H 3.332396 3.678430 4.770670 5.476113 5.248278 47 H 4.010181 4.743012 5.666738 5.989938 5.425497 48 H 2.668756 3.205894 3.956678 4.270914 3.875582 31 32 33 34 35 31 C 0.000000 32 H 6.399998 0.000000 33 H 2.983926 4.162712 0.000000 34 H 4.434779 5.025145 4.939701 0.000000 35 H 2.823856 7.125635 4.718020 3.490944 0.000000 36 H 7.845938 8.835341 8.537872 5.235584 5.212376 37 H 9.101456 8.414854 9.218495 5.622275 6.806271 38 H 10.990926 9.137223 10.836965 6.999176 8.928244 39 H 9.422590 7.414093 9.463106 4.995983 8.072197 40 H 7.124790 6.524964 7.563260 2.752437 5.623863 41 H 3.367019 5.154800 4.126399 3.169547 4.522637 42 H 3.386795 7.796303 4.661802 6.930395 6.063016 43 H 2.135602 7.883854 3.961887 6.556510 4.572196 44 H 2.821645 5.160999 2.696250 3.633669 2.562672 45 H 4.113844 4.605334 3.796727 2.539839 3.070299 46 H 4.258935 7.389775 6.180122 2.647901 3.061401 47 H 4.432666 8.586445 6.758232 3.889088 2.512493 48 H 3.076738 7.833372 5.640771 3.742916 2.474021 36 37 38 39 40 36 H 0.000000 37 H 2.336609 0.000000 38 H 4.726906 2.457387 0.000000 39 H 6.291860 4.957340 4.303469 0.000000 40 H 4.747482 4.298098 4.956556 2.472113 0.000000 41 H 8.219285 8.790090 10.065026 7.332853 5.455442 42 H 11.095124 12.212085 13.878740 11.571536 9.507810 43 H 9.719427 11.124006 13.085621 11.529226 9.238670 44 H 5.985764 7.000179 8.945370 8.242367 6.075956 45 H 4.836331 5.447327 7.241139 6.598924 4.561314 46 H 5.816705 6.899143 8.475748 6.380764 4.040680 47 H 5.393047 7.007448 8.908431 7.556013 5.157816 48 H 6.714310 8.125848 9.936787 8.085773 5.700225 41 42 43 44 45 41 H 0.000000 42 H 4.287891 0.000000 43 H 4.950474 2.518494 0.000000 44 H 4.475671 5.984625 4.538804 0.000000 45 H 4.538496 7.176805 6.087528 1.771954 0.000000 46 H 3.518051 6.435987 6.082705 4.762076 4.411304 47 H 4.911893 6.909389 6.005917 4.906900 4.853009 48 H 3.563913 5.172146 4.573767 4.424127 4.756250 46 47 48 46 H 0.000000 47 H 1.775962 0.000000 48 H 1.774635 1.771163 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2319123 0.0729729 0.0655470 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.4765100781 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4340538636 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-13308.chk" B after Tr= -0.000029 0.000002 0.000001 Rot= 1.000000 0.000000 0.000000 0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 7.11D-15 for 3657. Iteration 1 A*A^-1 deviation from orthogonality is 2.20D-15 for 3646 3574. Iteration 1 A^-1*A deviation from unit magnitude is 6.66D-15 for 3647. Iteration 1 A^-1*A deviation from orthogonality is 2.71D-15 for 3287 3002. Error on total polarization charges = 0.01037 SCF Done: E(RwB97XD) = -1794.99735037 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 -0.000000009 0.000001863 0.000001159 2 9 0.000000589 0.000001757 0.000001236 3 9 -0.000001348 -0.000000622 -0.000000862 4 8 -0.000000212 -0.000000748 0.000000245 5 7 0.000001573 -0.000000009 0.000000013 6 7 0.000002050 -0.000001412 -0.000000363 7 7 0.000002129 -0.000001134 -0.000000239 8 7 -0.000000605 0.000000553 0.000000197 9 7 -0.000000178 -0.000002999 -0.000002060 10 6 0.000001937 -0.000001858 -0.000000590 11 6 0.000001707 -0.000000982 -0.000000042 12 6 0.000000727 0.000000033 0.000000430 13 6 -0.000000332 0.000000939 0.000000073 14 6 -0.000000552 0.000001350 0.000000772 15 6 -0.000001762 0.000001610 0.000000553 16 6 0.000000019 0.000000983 0.000000739 17 6 0.000000018 0.000001182 0.000000825 18 6 0.000000080 0.000000512 0.000000108 19 6 0.000000132 -0.000002696 -0.000001397 20 6 -0.000000121 -0.000000284 -0.000000088 21 6 0.000000412 -0.000000369 -0.000000097 22 6 0.000000428 -0.000000999 -0.000000532 23 6 -0.000000185 -0.000001663 -0.000001185 24 6 -0.000000645 -0.000001712 -0.000001366 25 6 -0.000000378 -0.000001107 -0.000000850 26 6 -0.000000403 0.000000620 0.000000280 27 6 -0.000000651 -0.000000115 -0.000000469 28 6 -0.000001434 0.000000081 0.000000220 29 6 -0.000000786 0.000000819 0.000000049 30 6 -0.000000168 0.000001351 0.000000763 31 6 -0.000000324 0.000001270 0.000000886 32 1 0.000002319 -0.000002387 -0.000001047 33 1 0.000001791 0.000000049 0.000000354 34 1 -0.000000342 -0.000000253 -0.000000511 35 1 -0.000000350 0.000001777 0.000001068 36 1 0.000000518 0.000001445 0.000001056 37 1 0.000000985 0.000000146 0.000000335 38 1 0.000000889 -0.000001073 -0.000000453 39 1 -0.000000979 -0.000002288 -0.000001670 40 1 -0.000001000 -0.000001001 -0.000000782 41 1 -0.000001139 -0.000000548 -0.000000684 42 1 -0.000001036 0.000000824 0.000000333 43 1 -0.000000102 0.000001936 0.000001195 44 1 0.000001362 0.000000824 0.000000801 45 1 0.000001269 0.000000302 0.000000405 46 1 -0.000001983 0.000000722 0.000000030 47 1 -0.000002008 0.000001888 0.000000712 48 1 -0.000001906 0.000001421 0.000000450 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002999 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 0.000000531 RMS 0.000000098 Search for a local minimum. Step number 21 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 DE= -6.73D-11 DEPred=-1.93D-11 R= 3.49D+00 Trust test= 3.49D+00 RLast= 5.89D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 0 0 0 0 0 0 -1 0 1 -1 1 1 1 0 -1 0 ITU= 0 Eigenvalues --- 0.00289 0.00296 0.00420 0.00532 0.00850 Eigenvalues --- 0.00999 0.01203 0.01430 0.01621 0.01806 Eigenvalues --- 0.01916 0.02036 0.02101 0.02119 0.02152 Eigenvalues --- 0.02161 0.02172 0.02202 0.02207 0.02211 Eigenvalues --- 0.02218 0.02239 0.02242 0.02248 0.02259 Eigenvalues --- 0.02274 0.02292 0.02306 0.02463 0.02489 Eigenvalues --- 0.02773 0.02810 0.03388 0.03853 0.04353 Eigenvalues --- 0.04748 0.05123 0.05388 0.05550 0.05649 Eigenvalues --- 0.05839 0.06044 0.06479 0.06852 0.07099 Eigenvalues --- 0.08310 0.08421 0.09440 0.09977 0.12629 Eigenvalues --- 0.15090 0.15393 0.15887 0.15935 0.15993 Eigenvalues --- 0.16000 0.16000 0.16001 0.16005 0.16010 Eigenvalues --- 0.16020 0.16037 0.16354 0.17076 0.18177 Eigenvalues --- 0.19395 0.19442 0.21503 0.21994 0.22287 Eigenvalues --- 0.22936 0.22952 0.23406 0.23723 0.24104 Eigenvalues --- 0.24669 0.24734 0.24846 0.24993 0.25050 Eigenvalues --- 0.25148 0.25481 0.25872 0.26481 0.27057 Eigenvalues --- 0.27476 0.28947 0.29552 0.30262 0.30912 Eigenvalues --- 0.32830 0.34265 0.34529 0.34579 0.34641 Eigenvalues --- 0.34682 0.34847 0.34974 0.35234 0.35403 Eigenvalues --- 0.35501 0.35523 0.35568 0.35600 0.35611 Eigenvalues --- 0.35793 0.35896 0.36024 0.36483 0.37450 Eigenvalues --- 0.39272 0.40311 0.41096 0.42135 0.42575 Eigenvalues --- 0.42945 0.43583 0.44759 0.45868 0.46279 Eigenvalues --- 0.46787 0.47036 0.47131 0.47650 0.47816 Eigenvalues --- 0.48191 0.48646 0.49461 0.50780 0.52107 Eigenvalues --- 0.53143 0.53394 0.54239 0.55886 0.59633 Eigenvalues --- 0.63439 0.66675 1.28483 En-DIIS/RFO-DIIS IScMMF= 0 using points: 21 20 19 18 17 RFO step: Lambda= 0.00000000D+00. DidBck=T Rises=F RFO-DIIS coefs: 0.34766 0.33159 0.21659 0.00514 0.09903 Iteration 1 RMS(Cart)= 0.00000942 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27539 0.00000 0.00000 0.00000 0.00000 3.27539 R2 3.24657 0.00000 0.00000 0.00000 0.00000 3.24657 R3 2.55986 0.00000 0.00000 0.00000 0.00000 2.55986 R4 2.54146 0.00000 0.00000 0.00000 0.00000 2.54146 R5 2.65406 0.00000 0.00000 0.00000 0.00000 2.65406 R6 1.84110 0.00000 0.00000 0.00000 0.00000 1.84110 R7 2.55558 0.00000 0.00000 0.00000 0.00000 2.55558 R8 2.54013 0.00000 0.00000 0.00000 0.00000 2.54013 R9 2.73568 0.00000 0.00000 0.00000 0.00000 2.73568 R10 2.49454 0.00000 0.00000 0.00000 0.00000 2.49454 R11 2.56897 0.00000 0.00000 0.00000 0.00000 2.56897 R12 2.49730 0.00000 0.00000 0.00000 0.00000 2.49730 R13 2.46222 0.00000 0.00000 0.00000 0.00000 2.46222 R14 2.60716 0.00000 0.00000 0.00000 0.00000 2.60716 R15 2.19181 0.00000 0.00000 0.00000 0.00000 2.19181 R16 2.04249 0.00000 0.00000 0.00000 0.00000 2.04249 R17 2.04181 0.00000 0.00000 0.00000 0.00000 2.04181 R18 2.93579 0.00000 0.00000 0.00000 0.00000 2.93579 R19 2.06050 0.00000 0.00000 0.00000 0.00000 2.06050 R20 2.06040 0.00000 0.00000 0.00000 0.00000 2.06040 R21 2.95522 0.00000 0.00000 0.00000 0.00000 2.95522 R22 2.88413 0.00000 0.00000 0.00000 0.00000 2.88413 R23 2.90171 0.00000 0.00000 0.00000 0.00000 2.90171 R24 2.84683 0.00000 0.00000 0.00000 0.00000 2.84683 R25 2.06379 0.00000 0.00000 0.00000 0.00000 2.06379 R26 2.06364 0.00000 0.00000 0.00000 0.00000 2.06364 R27 2.06424 0.00000 0.00000 0.00000 0.00000 2.06424 R28 2.06410 0.00000 0.00000 0.00000 0.00000 2.06410 R29 2.58135 0.00000 0.00000 0.00000 0.00000 2.58135 R30 2.04049 0.00000 0.00000 0.00000 0.00000 2.04049 R31 2.78674 0.00000 0.00000 0.00000 0.00000 2.78674 R32 2.71258 0.00000 0.00000 0.00000 0.00000 2.71258 R33 2.64609 0.00000 0.00000 0.00000 0.00000 2.64609 R34 2.64535 0.00000 0.00000 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0.00000 0.00000 0.00000 0.00000 3.13764 D71 3.10444 0.00000 0.00000 0.00000 0.00000 3.10444 D72 -0.02645 0.00000 0.00000 0.00000 0.00000 -0.02645 D73 2.83196 0.00000 -0.00001 0.00000 -0.00001 2.83195 D74 -0.30742 0.00000 -0.00001 0.00000 -0.00001 -0.30743 D75 -0.32082 0.00000 -0.00001 0.00000 -0.00001 -0.32083 D76 2.82298 0.00000 -0.00001 0.00000 -0.00001 2.82297 D77 3.13259 0.00000 0.00000 0.00000 0.00000 3.13259 D78 -0.02755 0.00000 0.00000 0.00000 0.00000 -0.02755 D79 -0.01121 0.00000 0.00000 0.00000 0.00000 -0.01121 D80 3.11185 0.00000 0.00000 0.00000 0.00000 3.11185 D81 -3.13623 0.00000 0.00000 0.00000 0.00000 -3.13623 D82 -0.00114 0.00000 0.00000 0.00000 0.00000 -0.00114 D83 0.00754 0.00000 0.00000 0.00000 0.00000 0.00754 D84 -3.14057 0.00000 0.00000 0.00000 0.00000 -3.14057 D85 0.00728 0.00000 0.00000 0.00000 0.00000 0.00728 D86 3.13921 0.00000 0.00000 0.00000 0.00000 3.13921 D87 -3.11603 0.00000 0.00000 0.00000 0.00000 -3.11602 D88 0.01590 0.00000 0.00000 0.00000 0.00000 0.01590 D89 3.13798 0.00000 0.00000 0.00000 0.00000 3.13798 D90 0.00040 0.00000 0.00000 0.00000 0.00000 0.00040 D91 0.00603 0.00000 0.00000 0.00000 0.00000 0.00603 D92 -3.13155 0.00000 0.00000 0.00000 0.00000 -3.13155 D93 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D94 0.00317 0.00000 0.00000 0.00000 0.00000 0.00317 D95 -0.00402 0.00000 0.00000 0.00000 0.00000 -0.00401 D96 3.14074 0.00000 0.00000 0.00000 0.00000 3.14074 D97 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 D98 -3.13507 0.00000 0.00000 0.00000 0.00000 -3.13507 D99 3.13841 0.00000 0.00000 0.00000 0.00000 3.13841 D100 0.00335 0.00000 0.00000 0.00000 0.00000 0.00335 D101 -3.10965 0.00000 0.00000 0.00000 0.00000 -3.10965 D102 0.02720 0.00000 0.00000 0.00000 0.00000 0.02720 D103 0.00176 0.00000 0.00000 0.00000 0.00000 0.00176 D104 3.13861 0.00000 0.00000 0.00000 0.00000 3.13861 D105 -0.02214 0.00000 0.00000 0.00000 0.00000 -0.02215 D106 3.10872 0.00000 0.00000 0.00000 0.00000 3.10872 D107 -3.13280 0.00000 0.00000 0.00000 0.00000 -3.13280 D108 -0.00193 0.00000 0.00000 0.00000 0.00000 -0.00193 D109 3.13917 0.00000 0.00000 0.00000 0.00000 3.13917 D110 -0.00043 0.00000 0.00000 0.00000 0.00000 -0.00043 D111 0.00235 0.00000 0.00000 0.00000 0.00000 0.00235 D112 -3.13725 0.00000 0.00000 0.00000 0.00000 -3.13725 D113 -3.14042 0.00000 0.00000 0.00000 0.00000 -3.14042 D114 0.00062 0.00000 0.00000 0.00000 0.00000 0.00062 D115 -0.00083 0.00000 0.00000 0.00000 0.00000 -0.00083 D116 3.14022 0.00000 0.00000 0.00000 0.00000 3.14022 D117 0.00069 0.00000 0.00000 0.00000 0.00000 0.00069 D118 3.14116 0.00000 0.00000 0.00000 0.00000 3.14116 D119 -3.14035 0.00000 0.00000 0.00000 0.00000 -3.14035 D120 0.00012 0.00000 0.00000 0.00000 0.00000 0.00012 D121 3.13176 0.00000 0.00000 0.00000 0.00000 3.13176 D122 0.00071 0.00000 0.00000 0.00000 0.00000 0.00071 D123 -0.00873 0.00000 0.00000 0.00000 0.00000 -0.00873 D124 -3.13978 0.00000 0.00000 0.00000 0.00000 -3.13978 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000048 0.000006 NO RMS Displacement 0.000009 0.000004 NO Predicted change in Energy=-1.056328D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992897 7.927703 6.677248 2 9 0 -2.007020 10.812331 2.835653 3 9 0 2.412049 9.469462 -0.000100 4 8 0 1.072989 8.393431 4.471214 5 7 0 1.117243 11.169706 5.084430 6 7 0 2.151777 10.906555 5.914707 7 7 0 2.699615 12.550892 4.462355 8 7 0 -0.511386 7.358174 6.486224 9 7 0 3.789792 4.281867 11.978589 10 6 0 3.071504 11.759349 5.503141 11 6 0 1.464030 12.145342 4.227291 12 6 0 -0.104886 10.396136 5.145316 13 6 0 -0.064480 9.169020 4.193433 14 6 0 -1.365194 8.319440 4.372160 15 6 0 -1.373754 7.104237 3.433534 16 6 0 -1.499383 7.859304 5.800358 17 6 0 -2.209260 7.235671 8.040541 18 6 0 -0.890947 7.007099 7.765329 19 6 0 2.997849 4.744225 11.268432 20 6 0 0.109683 6.428968 8.681395 21 6 0 -0.108380 6.398476 10.064223 22 6 0 0.832839 5.843629 10.916362 23 6 0 2.017510 5.316157 10.389620 24 6 0 2.251263 5.348878 9.010530 25 6 0 1.300582 5.902554 8.167334 26 6 0 0.062462 9.652385 2.751357 27 6 0 1.187991 9.325465 1.997140 28 6 0 1.313269 9.799691 0.701573 29 6 0 0.352948 10.600274 0.105810 30 6 0 -0.775595 10.932579 0.846863 31 6 0 -0.899263 10.457743 2.141294 32 1 0 4.042590 11.816679 5.974217 33 1 0 0.794540 12.524747 3.468828 34 1 0 0.904682 7.946520 5.320415 35 1 0 -2.219794 8.957031 4.135841 36 1 0 -2.757776 7.022061 8.945761 37 1 0 -1.011541 6.825627 10.485841 38 1 0 0.658265 5.825496 11.985919 39 1 0 3.169967 4.940356 8.605427 40 1 0 1.475389 5.924201 7.098178 41 1 0 1.961304 8.705448 2.430150 42 1 0 0.485453 10.953812 -0.909420 43 1 0 -1.558924 11.555849 0.432550 44 1 0 -0.946223 11.045156 4.900715 45 1 0 -0.210274 10.061431 6.177620 46 1 0 -0.494578 6.482324 3.614660 47 1 0 -2.270360 6.502877 3.599940 48 1 0 -1.365033 7.426648 2.389961 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.904170 0.000000 3 F 8.727969 5.419683 0.000000 4 O 4.649184 4.244124 4.789945 0.000000 5 N 5.471828 3.865971 5.515415 2.843537 0.000000 6 N 5.993555 5.175427 6.092448 3.092451 1.352357 7 N 7.660569 5.274578 5.430600 4.464357 2.190560 8 N 2.553184 5.243547 7.421349 2.764465 4.375527 9 N 9.348861 12.642913 13.126245 8.980348 10.105161 10 C 7.268906 5.814098 5.997010 4.048252 2.083779 11 C 6.607191 3.970108 5.092142 3.780113 1.344178 12 C 4.096411 3.020905 5.802499 2.419222 1.447659 13 C 4.035570 2.884007 4.879466 1.404470 2.488593 14 C 2.848913 2.997882 5.891246 2.441316 3.846276 15 C 3.717714 3.808996 5.631736 2.953871 5.045649 16 C 1.733262 4.215155 7.178943 2.944319 4.279958 17 C 1.718012 6.318565 9.539300 4.985345 5.939769 18 C 2.539611 6.326698 8.790615 4.078009 5.342971 19 C 8.191614 11.531798 12.233186 7.951350 9.114020 20 C 3.986078 7.607036 9.482291 4.744755 6.035555 21 C 4.704314 8.679814 10.820080 6.054522 7.004650 22 C 6.078628 9.902053 11.610759 6.935352 7.903127 23 C 6.760625 10.171881 11.196065 6.737155 7.951072 24 C 6.292516 9.279622 9.909416 5.591334 7.112124 25 C 4.975495 7.966992 8.981380 4.462911 6.105801 26 C 5.265203 2.373887 3.622780 2.358821 2.976249 27 C 6.429384 3.622425 2.346917 2.646310 3.596887 28 C 7.599743 4.074808 1.344884 4.030570 4.596173 29 C 7.843540 3.614757 2.351563 4.944226 5.069030 30 C 6.923806 2.342254 3.608203 4.795879 4.647154 31 C 5.599936 1.354619 4.065349 3.685063 3.638027 32 H 8.069478 6.888910 6.622730 4.774535 3.125372 33 H 6.765460 3.343952 4.897404 4.260292 2.133177 34 H 4.127041 4.781727 5.735799 0.974268 3.238796 35 H 2.848851 2.275500 6.230776 3.357460 4.114799 36 H 2.453900 7.229329 10.618159 6.047891 6.865028 37 H 4.432350 8.683902 11.343095 6.555838 7.251068 38 H 6.777334 10.756376 12.649858 7.952175 8.740812 39 H 7.114985 9.724791 9.754093 5.780377 7.444185 40 H 4.914955 7.361393 7.989478 3.627666 5.630166 41 H 6.571669 4.511206 2.587084 2.247754 3.718899 42 H 8.877713 4.500890 2.596523 5.987652 6.030922 43 H 7.363150 2.555096 4.506531 5.765298 5.380610 44 H 4.130794 2.333233 6.146445 3.360556 2.075369 45 H 3.541951 3.867931 6.737301 2.709393 2.045883 46 H 4.208344 4.652236 5.517062 2.615966 5.170082 47 H 3.467278 4.384618 6.609528 3.938438 5.954734 48 H 4.613223 3.474714 4.914452 3.348169 5.237590 6 7 8 9 10 6 N 0.000000 7 N 2.261260 0.000000 8 N 4.473262 6.432021 0.000000 9 N 9.129088 11.227601 7.624294 0.000000 10 C 1.320054 1.359440 5.759678 9.917666 0.000000 11 C 2.203398 1.321513 5.649958 11.283884 2.088243 12 C 2.438241 3.602032 3.345518 9.962250 3.475032 13 C 3.300547 4.376026 2.955635 9.967363 4.273118 14 C 4.630519 5.868220 2.474326 10.036615 5.726813 15 C 5.748323 6.878726 3.182308 10.375256 6.761188 16 C 4.757077 6.436834 1.302951 8.885042 6.015953 17 C 6.083848 8.071682 2.305143 7.760271 7.401928 18 C 5.280978 7.384810 1.379648 6.862052 6.588049 19 C 8.206858 10.361258 6.482050 1.159858 9.080527 20 C 5.645661 7.873119 2.463316 5.387460 6.876529 21 C 6.530664 8.781685 3.726327 4.831208 7.723606 22 C 7.238050 9.493495 4.871028 3.508703 8.325283 23 C 7.162082 9.377586 5.079532 2.595296 8.154956 24 C 6.362530 8.529708 4.247543 3.509267 7.353143 25 C 5.553278 7.738512 2.868482 4.832024 6.673541 26 C 3.993114 4.275913 4.420626 11.308282 4.589765 27 C 4.333136 4.331937 5.187485 11.482011 4.665132 28 C 5.394907 4.861538 6.538545 12.796509 5.476012 29 C 6.088751 5.318952 7.208882 13.881536 6.153469 30 C 5.852626 5.269517 6.681959 13.747365 6.096281 31 C 4.873287 4.766605 5.351280 12.526015 5.363132 32 H 2.099296 2.151366 6.393678 9.637935 1.080837 33 H 3.231557 2.148742 6.124018 12.220173 3.147829 34 H 3.266532 5.015804 1.926268 8.129257 4.389325 35 H 5.106431 6.101069 3.316519 10.930735 6.141688 36 H 6.955595 8.969505 3.347919 7.718637 8.262811 37 H 6.896073 9.101304 4.065796 5.634874 8.114196 38 H 8.056510 10.295731 5.827850 3.491318 9.113767 39 H 6.623610 8.677933 4.887660 3.492279 7.492165 40 H 5.165458 7.235974 2.525478 5.645541 6.256251 41 H 4.125929 4.411622 4.937720 10.681017 4.472374 42 H 7.024784 6.025708 8.283590 14.884028 6.961142 43 H 6.651686 5.946814 7.440752 14.657100 6.869728 44 H 3.262667 3.968821 4.036924 10.875119 4.124939 45 H 2.522427 4.196070 2.737427 9.113459 3.756050 46 H 5.645107 6.910064 3.002212 9.651587 6.643064 47 H 6.656262 7.875462 3.486569 10.576393 7.732282 48 H 6.074664 6.861054 4.184827 11.331533 6.938808 11 12 13 14 15 11 C 0.000000 12 C 2.522695 0.000000 13 C 3.346040 1.553554 0.000000 14 C 4.760570 2.549277 1.563837 0.000000 15 C 5.839162 3.921330 2.560268 1.535516 0.000000 16 C 5.443021 2.968033 2.521212 1.506480 2.487522 17 C 7.220721 4.774858 4.810214 3.917145 4.684001 18 C 6.668221 4.355219 4.256218 3.668889 4.359701 19 C 10.329899 8.891773 8.888885 8.909370 9.277187 20 C 7.372261 5.318677 5.261180 4.931395 5.495145 21 C 8.340787 6.338529 6.491842 6.137530 6.787143 22 C 9.211606 7.410104 7.553886 7.334002 7.902589 23 C 9.215118 7.603518 7.587619 7.528095 7.942608 24 C 8.348116 6.779833 6.569671 6.589194 6.879311 25 C 7.383974 5.594660 5.322132 5.229823 5.568212 26 C 3.218324 2.512411 1.526217 2.538099 3.003522 27 C 3.605756 3.567755 2.533153 3.629265 3.682339 28 C 4.237393 4.702527 3.806446 4.778966 4.684995 29 C 4.539641 5.064376 4.351023 5.133806 5.126161 30 C 4.232494 4.383414 3.849072 4.427622 4.658848 31 C 3.575546 3.107889 2.562995 3.125091 3.625056 32 H 3.131892 4.461679 5.200896 6.636370 7.615706 33 H 1.080477 2.854919 3.538909 4.813010 5.838208 34 H 4.374688 2.655279 1.924544 2.488091 3.075879 35 H 4.872807 2.750072 2.166479 1.092112 2.154499 36 H 8.144668 5.732853 5.869233 4.953817 5.683918 37 H 8.578886 6.487817 6.781063 6.303463 7.067097 38 H 10.039225 8.262385 8.510250 8.263382 8.882994 39 H 8.601751 7.243105 6.914400 7.064449 7.216388 40 H 6.851622 5.129244 4.619263 4.608390 4.789543 41 H 3.912783 3.807846 2.725411 3.871175 3.833180 42 H 5.363130 6.108955 5.433877 6.185459 6.094024 43 H 4.887311 5.066490 4.698357 5.102196 5.371875 44 H 2.733721 1.090368 2.190344 2.807923 4.226848 45 H 3.309042 1.090315 2.180517 2.761894 4.198654 46 H 6.023391 4.220509 2.781780 2.169511 1.092032 47 H 6.795340 4.715393 3.510905 2.171532 1.092348 48 H 5.800470 4.242383 2.824855 2.173980 1.092277 16 17 18 19 20 16 C 0.000000 17 C 2.431310 0.000000 18 C 2.226558 1.365993 0.000000 19 C 7.734898 6.613665 5.702198 0.000000 20 C 3.596572 2.537511 1.474677 4.227602 0.000000 21 C 4.716933 3.034778 2.503547 3.719586 1.400248 22 C 5.972915 4.411632 3.775462 2.453550 2.420879 23 C 6.316443 5.202719 4.266767 1.435438 2.792164 24 C 5.538483 4.939345 3.764798 2.453797 2.421010 25 C 4.155870 3.756630 2.486851 3.720114 1.399861 26 C 3.866640 6.243132 5.748603 10.259000 6.749666 27 C 4.882220 7.240943 6.555060 10.498581 7.364218 28 C 6.137892 8.534804 7.909096 11.834444 8.745739 29 C 6.585737 8.991409 8.551399 12.879944 9.539373 30 C 5.874181 8.214106 7.955368 12.694239 9.079984 31 C 4.527778 6.848282 6.598241 11.451481 7.747382 32 H 6.812086 8.021282 7.118984 8.896056 7.198889 33 H 5.697760 7.609054 7.193415 11.234986 8.049746 34 H 2.453055 4.195358 3.175595 7.072125 3.772423 35 H 2.120050 4.267303 4.329117 9.790065 5.699090 36 H 3.489712 1.079779 2.208777 6.611396 2.940063 37 H 4.822886 2.753572 2.729223 4.584745 2.161136 38 H 6.859518 5.077135 4.648615 2.675366 3.403675 39 H 6.179927 5.875683 4.633381 2.675760 3.403979 40 H 3.778655 4.023014 2.686505 4.593609 2.150934 41 H 4.904142 7.143552 6.283618 9.740685 6.905716 42 H 7.650926 10.059218 9.629242 13.898604 10.611275 43 H 6.517772 8.773164 8.654881 13.585976 9.854573 44 H 3.356336 5.095680 4.951260 9.788016 6.059511 45 H 2.579436 3.930820 3.509000 8.030012 4.423353 46 H 2.771820 4.805839 4.202446 8.590591 5.102919 47 H 2.697432 4.501074 4.416729 9.468508 5.611707 48 H 3.440356 5.716489 5.412519 10.249750 6.538524 21 22 23 24 25 21 C 0.000000 22 C 1.385601 0.000000 23 C 2.407635 1.399689 0.000000 24 C 2.789237 2.426707 1.399143 0.000000 25 C 2.414395 2.789160 2.407571 1.386120 0.000000 26 C 8.005943 9.042533 8.998229 7.904952 6.702759 27 C 8.679037 9.581328 9.337900 8.132124 7.056933 28 C 10.062235 10.964633 10.698424 9.472504 8.421724 29 C 10.818407 11.820492 11.681156 10.510699 9.378420 30 C 10.293833 11.396460 11.419712 10.343357 9.121456 31 C 8.937335 10.064396 10.147825 9.122101 7.867797 32 H 7.957112 8.390747 8.115018 7.366173 6.877881 33 H 9.046861 10.005228 10.067610 9.182897 8.135446 34 H 5.091802 5.978456 5.818422 4.709350 3.526966 35 H 6.793378 8.061471 8.385729 7.534700 6.162452 36 H 2.942637 4.261982 5.272399 5.281497 4.281299 37 H 1.084398 2.133403 3.385691 3.873400 3.401978 38 H 2.146850 1.083862 2.157578 3.408482 3.872996 39 H 3.873211 3.408591 2.157019 1.083981 2.147638 40 H 3.395687 3.872712 3.390752 2.142444 1.083569 41 H 8.239222 9.026585 8.651220 7.392701 6.419350 42 H 11.896410 12.887350 12.720010 11.529908 10.419555 43 H 11.021420 12.176219 12.282828 11.252811 9.998170 44 H 6.996816 8.149169 8.469546 7.717647 6.493481 45 H 5.341658 6.429123 6.724700 6.024343 4.851589 46 H 6.461660 7.448814 7.319194 6.159525 4.928040 47 H 6.817039 7.974616 8.117505 7.145017 5.828645 48 H 7.844145 8.946290 8.938138 7.824746 6.542661 26 27 28 29 30 26 C 0.000000 27 C 1.393748 0.000000 28 C 2.405792 1.385308 0.000000 29 C 2.825208 2.428901 1.384949 0.000000 30 C 2.443018 2.785968 2.380735 1.390395 0.000000 31 C 1.394882 2.378962 2.720502 2.394065 1.384310 32 H 5.559893 5.492907 6.270424 7.037848 7.091284 33 H 3.049781 3.543455 3.918254 3.899807 3.446016 34 H 3.196774 3.609143 4.993485 5.876983 5.634939 35 H 2.758443 4.040147 4.998681 5.055730 4.099497 36 H 7.296779 8.316134 9.604962 10.031200 9.209416 37 H 8.304594 9.118398 10.487216 11.129009 10.480106 38 H 10.013850 10.597458 11.981642 12.807370 12.337618 39 H 8.132031 8.174770 9.462102 10.593099 10.567379 40 H 5.898353 6.137735 7.480793 8.486386 8.320440 41 H 2.146034 1.081634 2.145996 3.402901 3.867496 42 H 3.908187 3.404873 2.147690 1.083161 2.162226 43 H 3.410123 3.868862 3.377271 2.162207 1.083386 44 H 2.752634 3.992863 4.928416 4.987673 4.059003 45 H 3.461355 4.469139 5.690060 6.121638 5.430972 46 H 3.332398 3.678432 4.770672 5.476116 5.248280 47 H 4.010181 4.743012 5.666737 5.989938 5.425496 48 H 2.668756 3.205893 3.956677 4.270915 3.875583 31 32 33 34 35 31 C 0.000000 32 H 6.399994 0.000000 33 H 2.983927 4.162711 0.000000 34 H 4.434779 5.025142 4.939703 0.000000 35 H 2.823855 7.125635 4.718020 3.490945 0.000000 36 H 7.845939 8.835351 8.537875 5.235586 5.212376 37 H 9.101447 8.414844 9.218480 5.622272 6.806266 38 H 10.990917 9.137204 10.836945 6.999172 8.928239 39 H 9.422590 7.414078 9.463101 4.995983 8.072199 40 H 7.124793 6.524960 7.563263 2.752440 5.623866 41 H 3.367020 5.154796 4.126407 3.169551 4.522638 42 H 3.386795 7.796296 4.661806 6.930397 6.063016 43 H 2.135602 7.883848 3.961886 6.556511 4.572196 44 H 2.821642 5.161000 2.696247 3.633667 2.562671 45 H 4.113842 4.605336 3.796726 2.539837 3.070298 46 H 4.258937 7.389774 6.180127 2.647905 3.061401 47 H 4.432665 8.586444 6.758233 3.889091 2.512493 48 H 3.076738 7.833368 5.640774 3.742918 2.474022 36 37 38 39 40 36 H 0.000000 37 H 2.336615 0.000000 38 H 4.726909 2.457387 0.000000 39 H 6.291857 4.957340 4.303470 0.000000 40 H 4.747478 4.298099 4.956556 2.472113 0.000000 41 H 8.219288 8.790090 10.065026 7.332859 5.455450 42 H 11.095125 12.212079 13.878735 11.571542 9.507817 43 H 9.719426 11.123996 13.085611 11.529227 9.238675 44 H 5.985768 7.000166 8.945354 8.242360 6.075955 45 H 4.836336 5.447314 7.241122 6.598915 4.561311 46 H 5.816702 6.899148 8.475757 6.380776 4.040689 47 H 5.393045 7.007455 8.908442 7.556026 5.157826 48 H 6.714309 8.125851 9.936792 8.085783 5.700233 41 42 43 44 45 41 H 0.000000 42 H 4.287891 0.000000 43 H 4.950474 2.518493 0.000000 44 H 4.475671 5.984623 4.538800 0.000000 45 H 4.538498 7.176804 6.087526 1.771954 0.000000 46 H 3.518053 6.435990 6.082707 4.762075 4.411304 47 H 4.911894 6.909389 6.005916 4.906898 4.853009 48 H 3.563911 5.172147 4.573768 4.424126 4.756250 46 47 48 46 H 0.000000 47 H 1.775962 0.000000 48 H 1.774635 1.771162 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2319122 0.0729730 0.0655470 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.4767206356 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4342644233 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-13308.chk" B after Tr= 0.000018 -0.000003 0.000002 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 6.22D-15 for 3666. Iteration 1 A*A^-1 deviation from orthogonality is 3.75D-15 for 3644 3432. Iteration 1 A^-1*A deviation from unit magnitude is 6.22D-15 for 3666. Iteration 1 A^-1*A deviation from orthogonality is 1.86D-15 for 3667 3569. Error on total polarization charges = 0.01037 SCF Done: E(RwB97XD) = -1794.99735037 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 0.000000085 0.000001974 0.000001252 2 9 0.000000445 0.000001838 0.000001230 3 9 -0.000001529 -0.000000549 -0.000000716 4 8 -0.000000408 -0.000000420 -0.000000209 5 7 0.000001655 -0.000000503 -0.000000078 6 7 0.000001636 -0.000001057 -0.000000211 7 7 0.000002247 -0.000001484 -0.000000537 8 7 -0.000000417 0.000000321 0.000000194 9 7 -0.000000091 -0.000003151 -0.000001971 10 6 0.000001984 -0.000001697 -0.000000527 11 6 0.000001723 -0.000000555 0.000000136 12 6 0.000000986 0.000000276 0.000000442 13 6 -0.000000134 0.000000587 0.000000242 14 6 -0.000000588 0.000001196 0.000000639 15 6 -0.000001739 0.000001448 0.000000493 16 6 -0.000000184 0.000001079 0.000000694 17 6 0.000000147 0.000001295 0.000000912 18 6 0.000000014 0.000000486 0.000000104 19 6 -0.000000167 -0.000002423 -0.000001669 20 6 -0.000000074 -0.000000298 -0.000000203 21 6 0.000000460 -0.000000375 -0.000000065 22 6 0.000000464 -0.000001130 -0.000000585 23 6 -0.000000021 -0.000001803 -0.000001112 24 6 -0.000000606 -0.000001680 -0.000001169 25 6 -0.000000477 -0.000001001 -0.000000790 26 6 -0.000000316 0.000000571 0.000000261 27 6 -0.000000830 -0.000000044 -0.000000253 28 6 -0.000001134 0.000000046 -0.000000129 29 6 -0.000000826 0.000000768 0.000000217 30 6 -0.000000299 0.000001332 0.000000795 31 6 -0.000000168 0.000001235 0.000000766 32 1 0.000002287 -0.000002387 -0.000000999 33 1 0.000001788 -0.000000029 0.000000331 34 1 -0.000000422 -0.000000304 -0.000000356 35 1 -0.000000275 0.000001763 0.000001084 36 1 0.000000457 0.000001459 0.000001045 37 1 0.000000917 0.000000113 0.000000305 38 1 0.000000855 -0.000001154 -0.000000509 39 1 -0.000001002 -0.000002220 -0.000001651 40 1 -0.000000978 -0.000000927 -0.000000811 41 1 -0.000001093 -0.000000569 -0.000000619 42 1 -0.000001007 0.000000802 0.000000291 43 1 -0.000000098 0.000001899 0.000001179 44 1 0.000001373 0.000000852 0.000000867 45 1 0.000001271 0.000000267 0.000000412 46 1 -0.000001998 0.000000768 0.000000040 47 1 -0.000002005 0.000001905 0.000000738 48 1 -0.000001909 0.000001479 0.000000500 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003151 RMS 0.000001079 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000000334 RMS 0.000000081 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= 1.80D-10 DEPred=-1.06D-11 R=-1.70D+01 Trust test=-1.70D+01 RLast= 3.33D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 -1 0 0 0 0 0 0 -1 0 1 -1 1 1 1 0 -1 ITU= 0 0 Eigenvalues --- 0.00032 0.00329 0.00390 0.00589 0.00823 Eigenvalues --- 0.01041 0.01252 0.01533 0.01612 0.01807 Eigenvalues --- 0.01929 0.02009 0.02081 0.02102 0.02145 Eigenvalues --- 0.02167 0.02171 0.02201 0.02211 0.02214 Eigenvalues --- 0.02221 0.02232 0.02242 0.02244 0.02252 Eigenvalues --- 0.02268 0.02279 0.02295 0.02484 0.02497 Eigenvalues --- 0.02866 0.03323 0.03521 0.04269 0.04570 Eigenvalues --- 0.04696 0.05007 0.05500 0.05561 0.05659 Eigenvalues --- 0.05968 0.06343 0.06633 0.07213 0.08063 Eigenvalues --- 0.08377 0.08528 0.09134 0.09669 0.13035 Eigenvalues --- 0.14694 0.15481 0.15909 0.15975 0.15996 Eigenvalues --- 0.15998 0.16000 0.16001 0.16006 0.16013 Eigenvalues --- 0.16027 0.16069 0.16629 0.18195 0.18396 Eigenvalues --- 0.19116 0.19808 0.21710 0.21945 0.22343 Eigenvalues --- 0.22955 0.23032 0.23454 0.23851 0.24052 Eigenvalues --- 0.24459 0.24690 0.24891 0.24990 0.25057 Eigenvalues --- 0.25354 0.25628 0.25920 0.26742 0.27053 Eigenvalues --- 0.27773 0.29038 0.29491 0.30066 0.30389 Eigenvalues --- 0.31493 0.32751 0.34219 0.34572 0.34623 Eigenvalues --- 0.34640 0.34798 0.35002 0.35095 0.35386 Eigenvalues --- 0.35494 0.35514 0.35553 0.35577 0.35625 Eigenvalues --- 0.35658 0.35905 0.35935 0.36105 0.36576 Eigenvalues --- 0.38639 0.40462 0.40825 0.42110 0.42623 Eigenvalues --- 0.43149 0.43665 0.45403 0.45884 0.46643 Eigenvalues --- 0.46760 0.46989 0.47142 0.47314 0.47759 Eigenvalues --- 0.48084 0.48334 0.49949 0.51784 0.52551 Eigenvalues --- 0.53164 0.53872 0.54584 0.56785 0.59685 Eigenvalues --- 0.64518 0.66810 1.28301 En-DIIS/RFO-DIIS IScMMF= 0 using points: 22 21 20 19 18 RFO step: Lambda=-4.47364247D-12. DidBck=T Rises=F RFO-DIIS coefs: 0.60431 0.47690 -0.08264 0.17399 -0.17256 Iteration 1 RMS(Cart)= 0.00001111 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27539 0.00000 0.00000 0.00000 0.00000 3.27539 R2 3.24657 0.00000 0.00000 0.00000 0.00000 3.24657 R3 2.55986 0.00000 0.00000 0.00000 0.00000 2.55986 R4 2.54146 0.00000 0.00000 0.00000 0.00000 2.54146 R5 2.65406 0.00000 0.00000 0.00000 0.00000 2.65406 R6 1.84110 0.00000 0.00000 0.00000 0.00000 1.84110 R7 2.55558 0.00000 0.00000 0.00000 0.00000 2.55558 R8 2.54013 0.00000 0.00000 0.00000 0.00000 2.54013 R9 2.73568 0.00000 0.00000 0.00000 0.00000 2.73568 R10 2.49454 0.00000 0.00000 0.00000 0.00000 2.49454 R11 2.56897 0.00000 0.00000 0.00000 0.00000 2.56897 R12 2.49730 0.00000 0.00000 0.00000 0.00000 2.49730 R13 2.46222 0.00000 0.00000 0.00000 0.00000 2.46222 R14 2.60716 0.00000 0.00000 0.00000 0.00000 2.60716 R15 2.19181 0.00000 0.00000 0.00000 0.00000 2.19181 R16 2.04249 0.00000 0.00000 0.00000 0.00000 2.04249 R17 2.04181 0.00000 0.00000 0.00000 0.00000 2.04181 R18 2.93579 0.00000 0.00000 0.00000 0.00000 2.93579 R19 2.06050 0.00000 0.00000 0.00000 0.00000 2.06050 R20 2.06040 0.00000 0.00000 0.00000 0.00000 2.06040 R21 2.95522 0.00000 0.00000 0.00000 0.00000 2.95522 R22 2.88413 0.00000 0.00000 0.00000 0.00000 2.88413 R23 2.90171 0.00000 0.00000 0.00000 0.00000 2.90171 R24 2.84683 0.00000 0.00000 0.00000 0.00000 2.84683 R25 2.06379 0.00000 0.00000 0.00000 0.00000 2.06379 R26 2.06364 0.00000 0.00000 0.00000 0.00000 2.06364 R27 2.06424 0.00000 0.00000 0.00000 0.00000 2.06424 R28 2.06410 0.00000 0.00000 0.00000 0.00000 2.06410 R29 2.58135 0.00000 0.00000 0.00000 0.00000 2.58135 R30 2.04049 0.00000 0.00000 0.00000 0.00000 2.04049 R31 2.78674 0.00000 0.00000 0.00000 0.00000 2.78674 R32 2.71258 0.00000 0.00000 0.00000 0.00000 2.71259 R33 2.64609 0.00000 0.00000 0.00000 0.00000 2.64609 R34 2.64535 0.00000 0.00000 0.00000 0.00000 2.64535 R35 2.61841 0.00000 0.00000 0.00000 0.00000 2.61841 R36 2.04922 0.00000 0.00000 0.00000 0.00000 2.04922 R37 2.64503 0.00000 0.00000 0.00000 0.00000 2.64503 R38 2.04820 0.00000 0.00000 0.00000 0.00000 2.04820 R39 2.64400 0.00000 0.00000 0.00000 0.00000 2.64400 R40 2.61939 0.00000 0.00000 0.00000 0.00000 2.61939 R41 2.04843 0.00000 0.00000 0.00000 0.00000 2.04843 R42 2.04765 0.00000 0.00000 0.00000 0.00000 2.04765 R43 2.63380 0.00000 0.00000 0.00000 0.00000 2.63380 R44 2.63594 0.00000 0.00000 0.00000 0.00000 2.63594 R45 2.61785 0.00000 0.00000 0.00000 0.00000 2.61785 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61717 0.00000 0.00000 0.00000 0.00000 2.61717 R48 2.62746 0.00000 0.00000 0.00000 0.00000 2.62747 R49 2.04688 0.00000 0.00000 0.00000 0.00000 2.04688 R50 2.61597 0.00000 0.00000 0.00000 0.00000 2.61597 R51 2.04730 0.00000 0.00000 0.00000 0.00000 2.04730 A1 1.56332 0.00000 0.00000 0.00000 0.00000 1.56332 A2 1.86064 0.00000 0.00000 0.00000 0.00000 1.86064 A3 1.91280 0.00000 0.00000 0.00000 0.00000 1.91280 A4 2.11298 0.00000 0.00000 0.00000 0.00000 2.11298 A5 2.25553 0.00000 0.00000 0.00000 0.00000 2.25553 A6 1.78838 0.00000 0.00000 0.00000 0.00000 1.78838 A7 1.78572 0.00000 0.00000 0.00000 0.00000 1.78572 A8 1.95767 0.00000 0.00000 0.00000 0.00000 1.95767 A9 2.00894 0.00000 0.00000 0.00000 0.00000 2.00893 A10 2.12277 0.00000 0.00000 0.00000 0.00000 2.12277 A11 2.15146 0.00000 0.00000 0.00000 0.00000 2.15146 A12 1.92894 0.00000 0.00000 0.00000 0.00000 1.92894 A13 2.14437 0.00000 0.00000 0.00000 0.00000 2.14437 A14 2.20985 0.00000 0.00000 0.00000 0.00000 2.20985 A15 1.95449 0.00000 0.00000 0.00000 0.00000 1.95449 A16 1.90064 0.00000 0.00000 0.00000 0.00000 1.90064 A17 1.86028 0.00000 0.00000 0.00000 0.00000 1.86028 A18 1.93133 0.00000 0.00000 0.00000 0.00000 1.93134 A19 1.91787 0.00000 0.00000 0.00000 0.00000 1.91787 A20 1.89709 0.00000 0.00000 0.00000 0.00000 1.89709 A21 1.91354 0.00000 0.00000 0.00000 0.00000 1.91354 A22 1.92945 0.00000 0.00000 0.00000 0.00000 1.92945 A23 1.86964 0.00000 0.00000 0.00000 0.00000 1.86964 A24 1.91501 0.00000 0.00000 0.00000 0.00000 1.91501 A25 1.90809 0.00000 0.00000 0.00000 0.00000 1.90809 A26 1.92754 0.00000 0.00000 0.00000 0.00000 1.92754 A27 1.94412 0.00000 0.00000 0.00000 0.00000 1.94412 A28 1.92663 0.00000 0.00000 0.00000 0.00000 1.92663 A29 1.88490 0.00000 0.00000 0.00000 0.00000 1.88490 A30 1.91484 0.00000 0.00000 0.00000 0.00000 1.91484 A31 1.90223 0.00000 0.00000 0.00000 0.00000 1.90223 A32 1.88995 0.00000 0.00000 0.00000 0.00000 1.88995 A33 1.92285 0.00000 0.00000 0.00000 0.00000 1.92285 A34 1.92531 0.00000 0.00000 0.00000 0.00000 1.92531 A35 1.92877 0.00000 0.00000 0.00000 0.00000 1.92877 A36 1.89867 0.00000 0.00000 0.00000 0.00000 1.89867 A37 1.89667 0.00000 0.00000 0.00000 0.00000 1.89667 A38 1.89083 0.00000 0.00000 0.00000 0.00000 1.89083 A39 1.98477 0.00000 0.00000 0.00000 0.00000 1.98477 A40 2.14639 0.00000 0.00000 0.00000 0.00000 2.14639 A41 2.15193 0.00000 0.00000 0.00000 0.00000 2.15193 A42 1.92595 0.00000 0.00000 0.00000 0.00000 1.92595 A43 2.10973 0.00000 0.00000 0.00000 0.00000 2.10973 A44 2.24729 0.00000 0.00000 0.00000 0.00000 2.24729 A45 1.99295 0.00000 0.00000 0.00000 0.00000 1.99295 A46 2.08175 0.00000 0.00000 0.00000 0.00000 2.08175 A47 2.20844 0.00000 0.00000 0.00000 0.00000 2.20844 A48 2.11336 0.00000 0.00000 0.00000 0.00000 2.11336 A49 2.09043 0.00000 0.00000 0.00000 0.00000 2.09043 A50 2.07939 0.00000 0.00000 0.00000 0.00000 2.07939 A51 2.10630 0.00000 0.00000 0.00000 0.00000 2.10631 A52 2.10029 0.00000 0.00000 0.00000 0.00000 2.10029 A53 2.07645 0.00000 0.00000 0.00000 0.00000 2.07645 A54 2.08794 0.00000 0.00000 0.00000 0.00000 2.08794 A55 2.09921 0.00000 0.00000 0.00000 0.00000 2.09921 A56 2.09599 0.00000 0.00000 0.00000 0.00000 2.09599 A57 2.09185 0.00000 0.00000 0.00000 0.00000 2.09185 A58 2.09286 0.00000 0.00000 0.00000 0.00000 2.09286 A59 2.09847 0.00000 0.00000 0.00000 0.00000 2.09847 A60 2.08788 0.00000 0.00000 0.00000 0.00000 2.08788 A61 2.09572 0.00000 0.00000 0.00000 0.00000 2.09572 A62 2.09958 0.00000 0.00000 0.00000 0.00000 2.09958 A63 2.10633 0.00000 0.00000 0.00000 0.00000 2.10633 A64 2.08526 0.00000 0.00000 0.00000 0.00000 2.08526 A65 2.09158 0.00000 0.00000 0.00000 0.00000 2.09158 A66 2.09924 0.00000 0.00000 0.00000 0.00000 2.09924 A67 2.13976 0.00000 0.00000 0.00000 0.00000 2.13976 A68 2.04377 0.00000 0.00000 0.00000 0.00000 2.04377 A69 2.09304 0.00000 0.00000 0.00000 0.00000 2.09304 A70 2.08884 0.00000 0.00000 0.00000 0.00000 2.08884 A71 2.10130 0.00000 0.00000 0.00000 0.00000 2.10130 A72 2.06891 0.00000 0.00000 0.00000 0.00000 2.06891 A73 2.07603 0.00000 0.00000 0.00000 0.00000 2.07603 A74 2.13824 0.00000 0.00000 0.00000 0.00000 2.13824 A75 2.06201 0.00000 0.00000 0.00000 0.00000 2.06201 A76 2.10255 0.00000 0.00000 0.00000 0.00000 2.10255 A77 2.11863 0.00000 0.00000 0.00000 0.00000 2.11863 A78 2.08163 0.00000 0.00000 0.00000 0.00000 2.08163 A79 2.11828 0.00000 0.00000 0.00000 0.00000 2.11828 A80 2.08327 0.00000 0.00000 0.00000 0.00000 2.08327 A81 2.08377 0.00000 0.00000 0.00000 0.00000 2.08377 A82 2.05169 0.00000 0.00000 0.00000 0.00000 2.05169 A83 2.14768 0.00000 0.00000 0.00000 0.00000 2.14768 A84 3.14150 0.00000 0.00000 0.00000 0.00000 3.14150 A85 3.14189 0.00000 0.00000 0.00000 0.00000 3.14189 D1 0.00026 0.00000 0.00000 0.00000 0.00000 0.00026 D2 3.12762 0.00000 0.00000 0.00000 0.00000 3.12762 D3 0.00807 0.00000 0.00000 0.00000 0.00000 0.00807 D4 -3.11309 0.00000 0.00000 0.00000 0.00000 -3.11309 D5 1.26435 0.00000 0.00000 0.00000 0.00000 1.26436 D6 -0.84909 0.00000 0.00000 0.00000 0.00001 -0.84909 D7 -2.95012 0.00000 0.00000 0.00000 0.00000 -2.95012 D8 0.00508 0.00000 0.00000 0.00000 0.00000 0.00508 D9 3.08667 0.00000 0.00000 0.00000 0.00000 3.08667 D10 -0.00609 0.00000 0.00000 -0.00001 0.00000 -0.00609 D11 -3.14016 0.00000 0.00000 0.00000 0.00000 -3.14016 D12 -3.08131 0.00000 0.00000 -0.00001 -0.00001 -3.08132 D13 0.06781 0.00000 0.00000 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0.00000 0.00000 0.00000 0.01590 D89 3.13798 0.00000 0.00000 0.00000 0.00000 3.13798 D90 0.00040 0.00000 0.00000 0.00000 0.00000 0.00040 D91 0.00603 0.00000 0.00000 0.00000 0.00000 0.00603 D92 -3.13155 0.00000 0.00000 0.00000 0.00000 -3.13155 D93 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D94 0.00317 0.00000 0.00000 0.00000 0.00000 0.00317 D95 -0.00401 0.00000 0.00000 0.00000 0.00000 -0.00401 D96 3.14074 0.00000 0.00000 0.00000 0.00000 3.14074 D97 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 D98 -3.13507 0.00000 0.00000 0.00000 0.00000 -3.13507 D99 3.13841 0.00000 0.00000 0.00000 0.00000 3.13841 D100 0.00335 0.00000 0.00000 0.00000 0.00000 0.00335 D101 -3.10965 0.00000 0.00000 0.00000 0.00000 -3.10965 D102 0.02720 0.00000 0.00000 0.00000 0.00000 0.02720 D103 0.00176 0.00000 0.00000 0.00000 0.00000 0.00176 D104 3.13861 0.00000 0.00000 0.00000 0.00000 3.13861 D105 -0.02215 0.00000 0.00000 0.00000 0.00000 -0.02215 D106 3.10872 0.00000 0.00000 0.00000 0.00000 3.10872 D107 -3.13280 0.00000 0.00000 0.00000 0.00000 -3.13280 D108 -0.00193 0.00000 0.00000 0.00000 0.00000 -0.00193 D109 3.13917 0.00000 0.00000 0.00000 0.00000 3.13917 D110 -0.00043 0.00000 0.00000 0.00000 0.00000 -0.00043 D111 0.00235 0.00000 0.00000 0.00000 0.00000 0.00235 D112 -3.13725 0.00000 0.00000 0.00000 0.00000 -3.13725 D113 -3.14042 0.00000 0.00000 0.00000 0.00000 -3.14042 D114 0.00062 0.00000 0.00000 0.00000 0.00000 0.00062 D115 -0.00083 0.00000 0.00000 0.00000 0.00000 -0.00083 D116 3.14022 0.00000 0.00000 0.00000 0.00000 3.14022 D117 0.00069 0.00000 0.00000 0.00000 0.00000 0.00069 D118 3.14116 0.00000 0.00000 0.00000 0.00000 3.14116 D119 -3.14035 0.00000 0.00000 0.00000 0.00000 -3.14035 D120 0.00012 0.00000 0.00000 0.00000 0.00000 0.00012 D121 3.13176 0.00000 0.00000 0.00000 0.00000 3.13176 D122 0.00071 0.00000 0.00000 0.00000 0.00000 0.00071 D123 -0.00873 0.00000 0.00000 0.00000 0.00000 -0.00873 D124 -3.13978 0.00000 0.00000 0.00000 0.00000 -3.13978 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000074 0.000006 NO RMS Displacement 0.000011 0.000004 NO Predicted change in Energy=-1.181841D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992897 7.927708 6.677247 2 9 0 -2.007022 10.812332 2.835655 3 9 0 2.412043 9.469462 -0.000105 4 8 0 1.072986 8.393430 4.471211 5 7 0 1.117245 11.169700 5.084434 6 7 0 2.151766 10.906555 5.914729 7 7 0 2.699630 12.550875 4.462367 8 7 0 -0.511388 7.358173 6.486221 9 7 0 3.789800 4.281882 11.978589 10 6 0 3.071502 11.759342 5.503166 11 6 0 1.464048 12.145323 4.227286 12 6 0 -0.104889 10.396135 5.145313 13 6 0 -0.064483 9.169019 4.193430 14 6 0 -1.365197 8.319440 4.372158 15 6 0 -1.373758 7.104236 3.433533 16 6 0 -1.499385 7.859305 5.800356 17 6 0 -2.209260 7.235674 8.040540 18 6 0 -0.890947 7.007099 7.765327 19 6 0 2.997856 4.744237 11.268431 20 6 0 0.109684 6.428969 8.681393 21 6 0 -0.108382 6.398471 10.064221 22 6 0 0.832840 5.843628 10.916360 23 6 0 2.017514 5.316164 10.389618 24 6 0 2.251269 5.348889 9.010528 25 6 0 1.300586 5.902561 8.167333 26 6 0 0.062458 9.652384 2.751355 27 6 0 1.187985 9.325464 1.997136 28 6 0 1.313264 9.799691 0.701570 29 6 0 0.352944 10.600278 0.105809 30 6 0 -0.775598 10.932583 0.846864 31 6 0 -0.899266 10.457746 2.141294 32 1 0 4.042581 11.816676 5.974256 33 1 0 0.794571 12.524719 3.468808 34 1 0 0.904678 7.946517 5.320410 35 1 0 -2.219797 8.957030 4.135839 36 1 0 -2.757775 7.022068 8.945761 37 1 0 -1.011546 6.825616 10.485838 38 1 0 0.658264 5.825491 11.985916 39 1 0 3.169977 4.940374 8.605426 40 1 0 1.475395 5.924213 7.098177 41 1 0 1.961298 8.705444 2.430144 42 1 0 0.485448 10.953818 -0.909420 43 1 0 -1.558925 11.555856 0.432552 44 1 0 -0.946221 11.045159 4.900710 45 1 0 -0.210280 10.061430 6.177617 46 1 0 -0.494584 6.482320 3.614661 47 1 0 -2.270365 6.502878 3.599937 48 1 0 -1.365034 7.426646 2.389959 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.904166 0.000000 3 F 8.727967 5.419683 0.000000 4 O 4.649182 4.244123 4.789946 0.000000 5 N 5.471822 3.865975 5.515419 2.843532 0.000000 6 N 5.993540 5.175432 6.092474 3.092459 1.352357 7 N 7.660563 5.274590 5.430605 4.464347 2.190560 8 N 2.553184 5.243546 7.421348 2.764464 4.375522 9 N 9.348863 12.642910 13.126244 8.980346 10.105145 10 C 7.268894 5.814108 5.997035 4.048254 2.083779 11 C 6.607189 3.970118 5.092128 3.780096 1.344178 12 C 4.096406 3.020903 5.802499 2.419221 1.447660 13 C 4.035568 2.884006 4.879465 1.404470 2.488593 14 C 2.848911 2.997882 5.891245 2.441316 3.846276 15 C 3.717715 3.808997 5.631735 2.953871 5.045648 16 C 1.733261 4.215153 7.178942 2.944318 4.279954 17 C 1.718012 6.318561 9.539298 4.985343 5.939761 18 C 2.539612 6.326696 8.790614 4.078007 5.342964 19 C 8.191615 11.531795 12.233185 7.951348 9.114005 20 C 3.986078 7.607034 9.482291 4.744754 6.035547 21 C 4.704315 8.679814 10.820081 6.054522 7.004646 22 C 6.078628 9.902052 11.610760 6.935352 7.903119 23 C 6.760626 10.171878 11.196064 6.737153 7.951059 24 C 6.292518 9.279619 9.909413 5.591331 7.112107 25 C 4.975497 7.966989 8.981378 4.462907 6.105787 26 C 5.265200 2.373886 3.622781 2.358821 2.976252 27 C 6.429381 3.622425 2.346917 2.646311 3.596890 28 C 7.599741 4.074808 1.344884 4.030571 4.596177 29 C 7.843538 3.614757 2.351563 4.944226 5.069034 30 C 6.923804 2.342254 3.608204 4.795879 4.647158 31 C 5.599933 1.354619 4.065349 3.685063 3.638030 32 H 8.069462 6.888921 6.622768 4.774542 3.125373 33 H 6.765464 3.343961 4.897364 4.260267 2.133177 34 H 4.127039 4.781727 5.735799 0.974268 3.238793 35 H 2.848850 2.275499 6.230775 3.357460 4.114801 36 H 2.453899 7.229325 10.618158 6.047889 6.865019 37 H 4.432349 8.683904 11.343098 6.555841 7.251068 38 H 6.777334 10.756376 12.649860 7.952176 8.740806 39 H 7.114987 9.724786 9.754089 5.780371 7.444165 40 H 4.914957 7.361388 7.989474 3.627660 5.630148 41 H 6.571667 4.511206 2.587084 2.247756 3.718903 42 H 8.877711 4.500890 2.596524 5.987652 6.030925 43 H 7.363148 2.555097 4.506531 5.765298 5.380614 44 H 4.130795 2.333229 6.146441 3.360556 2.075369 45 H 3.541943 3.867926 6.737303 2.709394 2.045882 46 H 4.208343 4.652239 5.517066 2.615970 5.170083 47 H 3.467280 4.384617 6.609527 3.938439 5.954734 48 H 4.613224 3.474718 4.914449 3.348167 5.237591 6 7 8 9 10 6 N 0.000000 7 N 2.261260 0.000000 8 N 4.473255 6.432012 0.000000 9 N 9.129066 11.227568 7.624295 0.000000 10 C 1.320054 1.359440 5.759669 9.917633 0.000000 11 C 2.203398 1.321514 5.649951 11.283861 2.088243 12 C 2.438241 3.602033 3.345518 9.962246 3.475032 13 C 3.300555 4.376025 2.955635 9.967362 4.273123 14 C 4.630521 5.868220 2.474326 10.036615 5.726815 15 C 5.748329 6.878725 3.182306 10.375258 6.761193 16 C 4.757070 6.436829 1.302952 8.885043 6.015946 17 C 6.083830 8.071672 2.305143 7.760272 7.401911 18 C 5.280963 7.384798 1.379648 6.862053 6.588033 19 C 8.206836 10.361228 6.482050 1.159858 9.080496 20 C 5.645645 7.873102 2.463316 5.387461 6.876508 21 C 6.530648 8.781672 3.726328 4.831208 7.723588 22 C 7.238033 9.493476 4.871029 3.508702 8.325260 23 C 7.162061 9.377559 5.079532 2.595297 8.154927 24 C 6.362510 8.529677 4.247543 3.509268 7.353113 25 C 5.553259 7.738486 2.868482 4.832024 6.673515 26 C 3.993130 4.275919 4.420626 11.308280 4.589780 27 C 4.333158 4.331941 5.187484 11.482010 4.665152 28 C 5.394929 4.861545 6.538544 12.796508 5.476035 29 C 6.088770 5.318962 7.208882 13.881534 6.153491 30 C 5.852640 5.269529 6.681958 13.747362 6.096299 31 C 4.873298 4.766615 5.351280 12.526012 5.363146 32 H 2.099296 2.151366 6.393668 9.637895 1.080837 33 H 3.231557 2.148743 6.124011 12.220152 3.147830 34 H 3.266538 5.015795 1.926268 8.129256 4.389323 35 H 5.106433 6.101074 3.316520 10.930736 6.141692 36 H 6.955573 8.969493 3.347919 7.718640 8.262790 37 H 6.896061 9.101298 4.065797 5.634874 8.114182 38 H 8.056493 10.295715 5.827851 3.491317 9.113745 39 H 6.623588 8.677896 4.887660 3.492280 7.492131 40 H 5.165439 7.235945 2.525478 5.645541 6.256225 41 H 4.125955 4.411622 4.937720 10.681016 4.472395 42 H 7.024803 6.025719 8.283590 14.884026 6.961165 43 H 6.651698 5.946828 7.440752 14.657098 6.869745 44 H 3.262664 3.968823 4.036929 10.875118 4.124938 45 H 2.522421 4.196069 2.737426 9.113456 3.756046 46 H 5.645116 6.910063 3.002209 9.651588 6.643070 47 H 6.656266 7.875462 3.486570 10.576400 7.732285 48 H 6.074673 6.861056 4.184825 11.331534 6.938816 11 12 13 14 15 11 C 0.000000 12 C 2.522696 0.000000 13 C 3.346033 1.553554 0.000000 14 C 4.760567 2.549277 1.563837 0.000000 15 C 5.839156 3.921329 2.560268 1.535516 0.000000 16 C 5.443017 2.968031 2.521211 1.506479 2.487522 17 C 7.220717 4.774854 4.810213 3.917144 4.684000 18 C 6.668214 4.355218 4.256217 3.668889 4.359700 19 C 10.329877 8.891769 8.888884 8.909371 9.277188 20 C 7.372250 5.318676 5.261180 4.931395 5.495145 21 C 8.340782 6.338531 6.491844 6.137530 6.787142 22 C 9.211596 7.410104 7.553886 7.334002 7.902588 23 C 9.215100 7.603514 7.587618 7.528095 7.942609 24 C 8.348092 6.779828 6.569668 6.589194 6.879313 25 C 7.383953 5.594655 5.322129 5.229823 5.568213 26 C 3.218318 2.512411 1.526216 2.538098 3.003522 27 C 3.605744 3.567756 2.533152 3.629264 3.682338 28 C 4.237381 4.702527 3.806445 4.778966 4.684996 29 C 4.539636 5.064375 4.351022 5.133806 5.126164 30 C 4.232494 4.383411 3.849071 4.427623 4.658851 31 C 3.575547 3.107887 2.562994 3.125092 3.625059 32 H 3.131892 4.461680 5.200904 6.636373 7.615714 33 H 1.080477 2.854920 3.538894 4.813005 5.838196 34 H 4.374676 2.655281 1.924544 2.488089 3.075876 35 H 4.872811 2.750072 2.166479 1.092112 2.154499 36 H 8.144664 5.732848 5.869231 4.953816 5.683918 37 H 8.578888 6.487822 6.781067 6.303464 7.067095 38 H 10.039218 8.262387 8.510252 8.263382 8.882993 39 H 8.601720 7.243097 6.914396 7.064449 7.216391 40 H 6.851595 5.129237 4.619258 4.608390 4.789545 41 H 3.912767 3.807849 2.725412 3.871174 3.833178 42 H 5.363124 6.108953 5.433876 6.185459 6.094027 43 H 4.887315 5.066487 4.698356 5.102197 5.371880 44 H 2.733726 1.090368 2.190344 2.807927 4.226851 45 H 3.309044 1.090315 2.180516 2.761892 4.198652 46 H 6.023384 4.220511 2.781783 2.169511 1.092032 47 H 6.795336 4.715392 3.510905 2.171531 1.092349 48 H 5.800465 4.242383 2.824855 2.173981 1.092277 16 17 18 19 20 16 C 0.000000 17 C 2.431309 0.000000 18 C 2.226558 1.365993 0.000000 19 C 7.734899 6.613667 5.702199 0.000000 20 C 3.596573 2.537511 1.474677 4.227603 0.000000 21 C 4.716934 3.034778 2.503547 3.719587 1.400248 22 C 5.972916 4.411632 3.775462 2.453550 2.420879 23 C 6.316444 5.202720 4.266768 1.435438 2.792165 24 C 5.538484 4.939347 3.764799 2.453797 2.421010 25 C 4.155871 3.756632 2.486852 3.720114 1.399861 26 C 3.866638 6.243130 5.748602 10.258998 6.749665 27 C 4.882219 7.240941 6.555059 10.498580 7.364218 28 C 6.137892 8.534802 7.909095 11.834442 8.745739 29 C 6.585736 8.991408 8.551398 12.879942 9.539373 30 C 5.874180 8.214104 7.955367 12.694236 9.079984 31 C 4.527777 6.848279 6.598240 11.451479 7.747381 32 H 6.812078 8.021261 7.118965 8.896018 7.198865 33 H 5.697757 7.609056 7.193412 11.234967 8.049738 34 H 2.453054 4.195356 3.175593 7.072124 3.772422 35 H 2.120050 4.267302 4.329117 9.790066 5.699091 36 H 3.489712 1.079779 2.208777 6.611399 2.940064 37 H 4.822887 2.753570 2.729224 4.584745 2.161136 38 H 6.859519 5.077135 4.648616 2.675366 3.403675 39 H 6.179928 5.875685 4.633381 2.675760 3.403980 40 H 3.778656 4.023016 2.686505 4.593609 2.150934 41 H 4.904142 7.143551 6.283618 9.740684 6.905717 42 H 7.650926 10.059216 9.629241 13.898602 10.611275 43 H 6.517772 8.773163 8.654881 13.585974 9.854572 44 H 3.356340 5.095683 4.951264 9.788015 6.059514 45 H 2.579432 3.930814 3.508998 8.030010 4.423352 46 H 2.771819 4.805837 4.202443 8.590591 5.102917 47 H 2.697434 4.501076 4.416730 9.468515 5.611710 48 H 3.440356 5.716489 5.412518 10.249750 6.538523 21 22 23 24 25 21 C 0.000000 22 C 1.385601 0.000000 23 C 2.407635 1.399689 0.000000 24 C 2.789237 2.426706 1.399143 0.000000 25 C 2.414395 2.789159 2.407571 1.386121 0.000000 26 C 8.005944 9.042534 8.998228 7.904949 6.702756 27 C 8.679038 9.581329 9.337899 8.132121 7.056930 28 C 10.062237 10.964633 10.698423 9.472502 8.421722 29 C 10.818408 11.820492 11.681154 10.510697 9.378418 30 C 10.293833 11.396459 11.419710 10.343354 9.121454 31 C 8.937335 10.064395 10.147823 9.122098 7.867795 32 H 7.957087 8.390717 8.114984 7.366140 6.877854 33 H 9.046861 10.005222 10.067594 9.182874 8.135426 34 H 5.091804 5.978458 5.818421 4.709347 3.526962 35 H 6.793380 8.061472 8.385729 7.534701 6.162452 36 H 2.942637 4.261982 5.272401 5.281501 4.281302 37 H 1.084398 2.133403 3.385691 3.873400 3.401978 38 H 2.146850 1.083862 2.157578 3.408482 3.872996 39 H 3.873211 3.408591 2.157019 1.083981 2.147638 40 H 3.395686 3.872711 3.390752 2.142444 1.083569 41 H 8.239225 9.026587 8.651219 7.392699 6.419348 42 H 11.896412 12.887350 12.720009 11.529906 10.419553 43 H 11.021421 12.176219 12.282826 11.252808 9.998169 44 H 6.996823 8.149174 8.469547 7.717645 6.493480 45 H 5.341660 6.429124 6.724698 6.024338 4.851584 46 H 6.461656 7.448811 7.319194 6.159526 4.928040 47 H 6.817040 7.974618 8.117510 7.145024 5.828651 48 H 7.844144 8.946289 8.938137 7.824746 6.542660 26 27 28 29 30 26 C 0.000000 27 C 1.393748 0.000000 28 C 2.405792 1.385308 0.000000 29 C 2.825208 2.428901 1.384949 0.000000 30 C 2.443017 2.785968 2.380735 1.390395 0.000000 31 C 1.394882 2.378963 2.720502 2.394065 1.384310 32 H 5.559913 5.492936 6.270456 7.037877 7.091306 33 H 3.049760 3.543421 3.918217 3.899778 3.446000 34 H 3.196774 3.609143 4.993484 5.876983 5.634939 35 H 2.758442 4.040145 4.998680 5.055730 4.099497 36 H 7.296777 8.316132 9.604960 10.031197 9.209413 37 H 8.304597 9.118401 10.487220 11.129012 10.480108 38 H 10.013851 10.597460 11.981643 12.807371 12.337619 39 H 8.132026 8.174766 9.462097 10.593095 10.567375 40 H 5.898348 6.137730 7.480789 8.486383 8.320436 41 H 2.146035 1.081634 2.145995 3.402900 3.867496 42 H 3.908187 3.404874 2.147691 1.083161 2.162226 43 H 3.410123 3.868862 3.377270 2.162206 1.083386 44 H 2.752632 3.992860 4.928411 4.987667 4.058996 45 H 3.461355 4.469140 5.690060 6.121637 5.430969 46 H 3.332402 3.678436 4.770678 5.476123 5.248287 47 H 4.010180 4.743010 5.666736 5.989938 5.425497 48 H 2.668755 3.205889 3.956676 4.270917 3.875587 31 32 33 34 35 31 C 0.000000 32 H 6.400011 0.000000 33 H 2.983916 4.162712 0.000000 34 H 4.434779 5.025145 4.939685 0.000000 35 H 2.823855 7.125639 4.718023 3.490944 0.000000 36 H 7.845936 8.835324 8.537877 5.235584 5.212375 37 H 9.101450 8.414823 9.218489 5.622275 6.806268 38 H 10.990917 9.137174 10.836945 6.999174 8.928241 39 H 9.422586 7.414042 9.463070 4.995978 8.072199 40 H 7.124789 6.524934 7.563235 2.752433 5.623866 41 H 3.367020 5.154827 4.126371 3.169551 4.522637 42 H 3.386795 7.796328 4.661778 6.930397 6.063015 43 H 2.135602 7.883869 3.961879 6.556510 4.572196 44 H 2.821636 5.160997 2.696256 3.633671 2.562675 45 H 4.113839 4.605331 3.796731 2.539841 3.070296 46 H 4.258942 7.389784 6.180112 2.647903 3.061402 47 H 4.432666 8.586450 6.758224 3.889090 2.512491 48 H 3.076742 7.833380 5.640759 3.742913 2.474024 36 37 38 39 40 36 H 0.000000 37 H 2.336610 0.000000 38 H 4.726908 2.457387 0.000000 39 H 6.291861 4.957340 4.303469 0.000000 40 H 4.747482 4.298099 4.956556 2.472113 0.000000 41 H 8.219287 8.790094 10.065029 7.332855 5.455445 42 H 11.095123 12.212082 13.878736 11.571538 9.507815 43 H 9.719424 11.123999 13.085612 11.529223 9.238672 44 H 5.985769 7.000177 8.945360 8.242355 6.075951 45 H 4.836329 5.447319 7.241125 6.598909 4.561304 46 H 5.816700 6.899143 8.475754 6.380778 4.040691 47 H 5.393048 7.007455 8.908444 7.556034 5.157834 48 H 6.714309 8.125850 9.936791 8.085783 5.700233 41 42 43 44 45 41 H 0.000000 42 H 4.287891 0.000000 43 H 4.950474 2.518492 0.000000 44 H 4.475671 5.984616 4.538794 0.000000 45 H 4.538502 7.176803 6.087522 1.771956 0.000000 46 H 3.518055 6.435998 6.082714 4.762080 4.411304 47 H 4.911891 6.909390 6.005918 4.906901 4.853007 48 H 3.563905 5.172150 4.573775 4.424128 4.756248 46 47 48 46 H 0.000000 47 H 1.775961 0.000000 48 H 1.774635 1.771162 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2319122 0.0729731 0.0655470 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.4771187594 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4346625357 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-13308.chk" B after Tr= -0.000006 0.000000 0.000002 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 6.11D-15 for 3629. Iteration 1 A*A^-1 deviation from orthogonality is 3.13D-15 for 1364 734. Iteration 1 A^-1*A deviation from unit magnitude is 6.33D-15 for 3629. Iteration 1 A^-1*A deviation from orthogonality is 2.41D-15 for 3666 3557. Error on total polarization charges = 0.01037 SCF Done: E(RwB97XD) = -1794.99735037 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 -0.000000106 0.000001806 0.000001484 2 9 0.000000290 0.000002004 0.000001331 3 9 -0.000001610 -0.000000531 -0.000000669 4 8 -0.000000283 -0.000000297 -0.000000628 5 7 0.000001403 -0.000001023 -0.000000146 6 7 0.000001801 -0.000001280 -0.000000203 7 7 0.000002221 -0.000001871 -0.000000952 8 7 -0.000000354 0.000000478 -0.000000044 9 7 0.000000027 -0.000003201 -0.000001883 10 6 0.000001844 -0.000001409 -0.000000495 11 6 0.000001627 0.000000153 0.000000548 12 6 0.000001570 0.000000563 0.000000256 13 6 -0.000000191 0.000000261 0.000000695 14 6 -0.000000447 0.000001393 0.000000361 15 6 -0.000002058 0.000001236 0.000000450 16 6 0.000000070 0.000000846 0.000000789 17 6 0.000000178 0.000001309 0.000000985 18 6 -0.000000177 0.000000461 0.000000343 19 6 -0.000000315 -0.000002348 -0.000001795 20 6 -0.000000243 -0.000000209 -0.000000254 21 6 0.000000455 -0.000000279 -0.000000117 22 6 0.000000263 -0.000001019 -0.000000468 23 6 0.000000123 -0.000001915 -0.000000939 24 6 -0.000000734 -0.000001648 -0.000001513 25 6 -0.000000335 -0.000001042 -0.000000790 26 6 -0.000000045 0.000000632 0.000000142 27 6 -0.000000829 -0.000000032 -0.000000303 28 6 -0.000001139 0.000000060 -0.000000311 29 6 -0.000000873 0.000000793 0.000000392 30 6 -0.000000226 0.000001349 0.000000624 31 6 -0.000000173 0.000001132 0.000000433 32 1 0.000002277 -0.000002509 -0.000000998 33 1 0.000001832 0.000000086 0.000000466 34 1 -0.000000551 -0.000000309 -0.000000084 35 1 -0.000000185 0.000001666 0.000001149 36 1 0.000000451 0.000001382 0.000001064 37 1 0.000000964 0.000000117 0.000000314 38 1 0.000000874 -0.000001123 -0.000000525 39 1 -0.000000983 -0.000002258 -0.000001639 40 1 -0.000000983 -0.000000974 -0.000000830 41 1 -0.000001127 -0.000000577 -0.000000521 42 1 -0.000000940 0.000000772 0.000000304 43 1 -0.000000138 0.000001896 0.000001266 44 1 0.000001291 0.000000746 0.000000983 45 1 0.000001169 0.000000358 0.000000370 46 1 -0.000001885 0.000000828 0.000000081 47 1 -0.000001926 0.000001976 0.000000743 48 1 -0.000001875 0.000001552 0.000000531 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003201 RMS 0.000001094 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000000428 RMS 0.000000104 Search for a local minimum. Step number 23 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 DE= -2.02D-10 DEPred=-1.18D-11 R= 1.71D+01 Trust test= 1.71D+01 RLast= 5.40D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 0 -1 0 0 0 0 0 0 -1 0 1 -1 1 1 1 0 ITU= -1 0 0 Eigenvalues --- 0.00109 0.00318 0.00382 0.00532 0.00867 Eigenvalues --- 0.01023 0.01202 0.01362 0.01627 0.01732 Eigenvalues --- 0.01812 0.01987 0.02066 0.02099 0.02138 Eigenvalues --- 0.02152 0.02172 0.02195 0.02208 0.02211 Eigenvalues --- 0.02219 0.02235 0.02242 0.02248 0.02253 Eigenvalues --- 0.02272 0.02278 0.02306 0.02351 0.02484 Eigenvalues --- 0.02498 0.03065 0.03636 0.04219 0.04394 Eigenvalues --- 0.04784 0.05067 0.05381 0.05574 0.05640 Eigenvalues --- 0.05870 0.06441 0.06655 0.06854 0.07232 Eigenvalues --- 0.08207 0.08440 0.08876 0.09642 0.12926 Eigenvalues --- 0.14057 0.15591 0.15913 0.15960 0.15994 Eigenvalues --- 0.16000 0.16000 0.16002 0.16005 0.16012 Eigenvalues --- 0.16014 0.16066 0.16395 0.17286 0.18707 Eigenvalues --- 0.19209 0.19722 0.21341 0.22024 0.22315 Eigenvalues --- 0.22950 0.23084 0.23480 0.23876 0.24033 Eigenvalues --- 0.24690 0.24832 0.24953 0.24996 0.25084 Eigenvalues --- 0.25203 0.25833 0.26060 0.26549 0.27699 Eigenvalues --- 0.28402 0.29170 0.29481 0.30394 0.30726 Eigenvalues --- 0.32779 0.33513 0.34441 0.34577 0.34611 Eigenvalues --- 0.34648 0.34809 0.34954 0.35043 0.35418 Eigenvalues --- 0.35501 0.35562 0.35573 0.35592 0.35628 Eigenvalues --- 0.35805 0.35919 0.36005 0.36436 0.37705 Eigenvalues --- 0.38241 0.40525 0.41781 0.42562 0.43029 Eigenvalues --- 0.43331 0.44338 0.45668 0.45881 0.46520 Eigenvalues --- 0.46815 0.46984 0.47136 0.47512 0.47804 Eigenvalues --- 0.48118 0.48426 0.50389 0.51232 0.52200 Eigenvalues --- 0.53319 0.53473 0.54128 0.56422 0.59668 Eigenvalues --- 0.64017 0.67170 1.28056 En-DIIS/RFO-DIIS IScMMF= 0 using points: 23 22 21 20 19 RFO step: Lambda=-8.82587079D-12. DidBck=T Rises=F RFO-DIIS coefs: 0.24403 0.17663 0.21919 0.20469 0.15547 Iteration 1 RMS(Cart)= 0.00001081 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27539 0.00000 0.00000 0.00000 0.00000 3.27539 R2 3.24657 0.00000 0.00000 0.00000 0.00000 3.24657 R3 2.55986 0.00000 0.00000 0.00000 0.00000 2.55986 R4 2.54146 0.00000 0.00000 0.00000 0.00000 2.54146 R5 2.65406 0.00000 0.00000 0.00000 0.00000 2.65406 R6 1.84110 0.00000 0.00000 0.00000 0.00000 1.84110 R7 2.55558 0.00000 0.00000 0.00000 0.00000 2.55558 R8 2.54013 0.00000 0.00000 0.00000 0.00000 2.54013 R9 2.73568 0.00000 0.00000 0.00000 0.00000 2.73568 R10 2.49454 0.00000 0.00000 0.00000 0.00000 2.49454 R11 2.56897 0.00000 0.00000 0.00000 0.00000 2.56897 R12 2.49730 0.00000 0.00000 0.00000 0.00000 2.49730 R13 2.46222 0.00000 0.00000 0.00000 0.00000 2.46222 R14 2.60716 0.00000 0.00000 0.00000 0.00000 2.60716 R15 2.19181 0.00000 0.00000 0.00000 0.00000 2.19181 R16 2.04249 0.00000 0.00000 0.00000 0.00000 2.04249 R17 2.04181 0.00000 0.00000 0.00000 0.00000 2.04181 R18 2.93579 0.00000 0.00000 0.00000 0.00000 2.93579 R19 2.06050 0.00000 0.00000 0.00000 0.00000 2.06050 R20 2.06040 0.00000 0.00000 0.00000 0.00000 2.06040 R21 2.95522 0.00000 0.00000 0.00000 0.00000 2.95522 R22 2.88413 0.00000 0.00000 0.00000 0.00000 2.88413 R23 2.90171 0.00000 0.00000 0.00000 0.00000 2.90171 R24 2.84683 0.00000 0.00000 0.00000 0.00000 2.84683 R25 2.06379 0.00000 0.00000 0.00000 0.00000 2.06379 R26 2.06364 0.00000 0.00000 0.00000 0.00000 2.06364 R27 2.06424 0.00000 0.00000 0.00000 0.00000 2.06424 R28 2.06410 0.00000 0.00000 0.00000 0.00000 2.06410 R29 2.58135 0.00000 0.00000 0.00000 0.00000 2.58135 R30 2.04049 0.00000 0.00000 0.00000 0.00000 2.04049 R31 2.78674 0.00000 0.00000 0.00000 0.00000 2.78674 R32 2.71259 0.00000 0.00000 0.00000 0.00000 2.71258 R33 2.64609 0.00000 0.00000 0.00000 0.00000 2.64609 R34 2.64535 0.00000 0.00000 0.00000 0.00000 2.64535 R35 2.61841 0.00000 0.00000 0.00000 0.00000 2.61841 R36 2.04922 0.00000 0.00000 0.00000 0.00000 2.04922 R37 2.64503 0.00000 0.00000 0.00000 0.00000 2.64503 R38 2.04820 0.00000 0.00000 0.00000 0.00000 2.04820 R39 2.64400 0.00000 0.00000 0.00000 0.00000 2.64400 R40 2.61939 0.00000 0.00000 0.00000 0.00000 2.61939 R41 2.04843 0.00000 0.00000 0.00000 0.00000 2.04843 R42 2.04765 0.00000 0.00000 0.00000 0.00000 2.04765 R43 2.63380 0.00000 0.00000 0.00000 0.00000 2.63380 R44 2.63594 0.00000 0.00000 0.00000 0.00000 2.63594 R45 2.61785 0.00000 0.00000 0.00000 0.00000 2.61785 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61717 0.00000 0.00000 0.00000 0.00000 2.61717 R48 2.62747 0.00000 0.00000 0.00000 0.00000 2.62746 R49 2.04688 0.00000 0.00000 0.00000 0.00000 2.04688 R50 2.61597 0.00000 0.00000 0.00000 0.00000 2.61597 R51 2.04730 0.00000 0.00000 0.00000 0.00000 2.04730 A1 1.56332 0.00000 0.00000 0.00000 0.00000 1.56332 A2 1.86064 0.00000 0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000065 0.000006 NO RMS Displacement 0.000011 0.000004 NO Predicted change in Energy=-1.030091D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992896 7.927706 6.677250 2 9 0 -2.007022 10.812328 2.835651 3 9 0 2.412050 9.469461 -0.000100 4 8 0 1.072989 8.393433 4.471216 5 7 0 1.117242 11.169709 5.084429 6 7 0 2.151774 10.906560 5.914710 7 7 0 2.699617 12.550892 4.462354 8 7 0 -0.511386 7.358176 6.486226 9 7 0 3.789791 4.281859 11.978586 10 6 0 3.071503 11.759352 5.503144 11 6 0 1.464032 12.145342 4.227288 12 6 0 -0.104888 10.396140 5.145314 13 6 0 -0.064481 9.169022 4.193433 14 6 0 -1.365194 8.319442 4.372161 15 6 0 -1.373754 7.104238 3.433536 16 6 0 -1.499383 7.859307 5.800360 17 6 0 -2.209259 7.235673 8.040543 18 6 0 -0.890946 7.007101 7.765331 19 6 0 2.997848 4.744220 11.268430 20 6 0 0.109684 6.428968 8.681396 21 6 0 -0.108380 6.398473 10.064224 22 6 0 0.832838 5.843624 10.916362 23 6 0 2.017510 5.316154 10.389619 24 6 0 2.251264 5.348878 9.010529 25 6 0 1.300583 5.902556 8.167334 26 6 0 0.062462 9.652385 2.751357 27 6 0 1.187991 9.325466 1.997140 28 6 0 1.313269 9.799690 0.701572 29 6 0 0.352948 10.600271 0.105808 30 6 0 -0.775596 10.932575 0.846860 31 6 0 -0.899264 10.457741 2.141292 32 1 0 4.042588 11.816684 5.974222 33 1 0 0.794545 12.524745 3.468822 34 1 0 0.904682 7.946524 5.320418 35 1 0 -2.219795 8.957031 4.135842 36 1 0 -2.757775 7.022064 8.945764 37 1 0 -1.011542 6.825622 10.485842 38 1 0 0.658264 5.825488 11.985919 39 1 0 3.169969 4.940358 8.605425 40 1 0 1.475391 5.924206 7.098178 41 1 0 1.961305 8.705450 2.430152 42 1 0 0.485452 10.953807 -0.909423 43 1 0 -1.558926 11.555844 0.432547 44 1 0 -0.946224 11.045159 4.900711 45 1 0 -0.210276 10.061437 6.177619 46 1 0 -0.494577 6.482325 3.614663 47 1 0 -2.270359 6.502878 3.599941 48 1 0 -1.365032 7.426647 2.389963 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.904169 0.000000 3 F 8.727969 5.419683 0.000000 4 O 4.649184 4.244124 4.789946 0.000000 5 N 5.471828 3.865974 5.515415 2.843536 0.000000 6 N 5.993553 5.175430 6.092452 3.092452 1.352357 7 N 7.660569 5.274582 5.430599 4.464354 2.190560 8 N 2.553184 5.243548 7.421349 2.764465 4.375528 9 N 9.348861 12.642916 13.126245 8.980349 10.105166 10 C 7.268905 5.814102 5.997013 4.048252 2.083779 11 C 6.607191 3.970113 5.092139 3.780110 1.344178 12 C 4.096411 3.020906 5.802499 2.419222 1.447659 13 C 4.035570 2.884007 4.879466 1.404470 2.488593 14 C 2.848913 2.997881 5.891247 2.441316 3.846276 15 C 3.717715 3.808993 5.631736 2.953871 5.045648 16 C 1.733262 4.215155 7.178944 2.944318 4.279958 17 C 1.718012 6.318565 9.539300 4.985344 5.939769 18 C 2.539611 6.326699 8.790615 4.078008 5.342973 19 C 8.191614 11.531801 12.233186 7.951350 9.114025 20 C 3.986078 7.607037 9.482291 4.744754 6.035558 21 C 4.704315 8.679817 10.820081 6.054522 7.004655 22 C 6.078628 9.902057 11.610760 6.935352 7.903133 23 C 6.760625 10.171883 11.196065 6.737155 7.951077 24 C 6.292516 9.279623 9.909414 5.591333 7.112126 25 C 4.975495 7.966992 8.981378 4.462909 6.105802 26 C 5.265203 2.373886 3.622780 2.358821 2.976249 27 C 6.429384 3.622425 2.346917 2.646311 3.596887 28 C 7.599744 4.074808 1.344884 4.030571 4.596174 29 C 7.843540 3.614757 2.351563 4.944227 5.069031 30 C 6.923807 2.342254 3.608203 4.795879 4.647156 31 C 5.599936 1.354619 4.065349 3.685064 3.638029 32 H 8.069475 6.888914 6.622735 4.774535 3.125373 33 H 6.765463 3.343957 4.897397 4.260288 2.133177 34 H 4.127040 4.781727 5.735800 0.974268 3.238795 35 H 2.848850 2.275499 6.230777 3.357461 4.114800 36 H 2.453900 7.229330 10.618160 6.047891 6.865029 37 H 4.432350 8.683907 11.343097 6.555839 7.251074 38 H 6.777334 10.756381 12.649859 7.952176 8.740819 39 H 7.114985 9.724791 9.754090 5.780375 7.444186 40 H 4.914955 7.361391 7.989475 3.627663 5.630165 41 H 6.571669 4.511206 2.587084 2.247755 3.718898 42 H 8.877713 4.500890 2.596523 5.987653 6.030923 43 H 7.363150 2.555096 4.506531 5.765298 5.380612 44 H 4.130796 2.333233 6.146444 3.360556 2.075369 45 H 3.541950 3.867930 6.737302 2.709394 2.045883 46 H 4.208345 4.652234 5.517062 2.615967 5.170082 47 H 3.467279 4.384615 6.609528 3.938438 5.954734 48 H 4.613224 3.474712 4.914451 3.348169 5.237589 6 7 8 9 10 6 N 0.000000 7 N 2.261260 0.000000 8 N 4.473263 6.432021 0.000000 9 N 9.129093 11.227605 7.624294 0.000000 10 C 1.320054 1.359440 5.759678 9.917671 0.000000 11 C 2.203399 1.321513 5.649959 11.283889 2.088243 12 C 2.438242 3.602032 3.345521 9.962256 3.475032 13 C 3.300548 4.376026 2.955636 9.967365 4.273119 14 C 4.630519 5.868219 2.474326 10.036615 5.726813 15 C 5.748324 6.878725 3.182307 10.375254 6.761189 16 C 4.757076 6.436834 1.302951 8.885042 6.015953 17 C 6.083847 8.071682 2.305143 7.760271 7.401927 18 C 5.280978 7.384810 1.379648 6.862052 6.588049 19 C 8.206863 10.361262 6.482050 1.159858 9.080531 20 C 5.645663 7.873120 2.463316 5.387460 6.876529 21 C 6.530667 8.781689 3.726327 4.831208 7.723609 22 C 7.238055 9.493499 4.871028 3.508703 8.325287 23 C 7.162086 9.377589 5.079532 2.595296 8.154958 24 C 6.362532 8.529708 4.247542 3.509267 7.353144 25 C 5.553278 7.738511 2.868482 4.832024 6.673540 26 C 3.993117 4.275914 4.420627 11.308284 4.589767 27 C 4.333139 4.331936 5.187485 11.482012 4.665134 28 C 5.394910 4.861538 6.538545 12.796509 5.476016 29 C 6.088755 5.318955 7.208882 13.881537 6.153474 30 C 5.852630 5.269521 6.681959 13.747367 6.096286 31 C 4.873290 4.766609 5.351280 12.526017 5.363136 32 H 2.099296 2.151366 6.393678 9.637939 1.080837 33 H 3.231558 2.148742 6.124019 12.220178 3.147829 34 H 3.266532 5.015802 1.926268 8.129258 4.389323 35 H 5.106432 6.101070 3.316519 10.930735 6.141689 36 H 6.955593 8.969505 3.347919 7.718636 8.262809 37 H 6.896077 9.101309 4.065797 5.634874 8.114200 38 H 8.056516 10.295737 5.827850 3.491318 9.113772 39 H 6.623612 8.677931 4.887660 3.492279 7.492165 40 H 5.165457 7.235970 2.525478 5.645541 6.256248 41 H 4.125931 4.411618 4.937720 10.681017 4.472375 42 H 7.024788 6.025711 8.283590 14.884029 6.961147 43 H 6.651690 5.946819 7.440752 14.657102 6.869733 44 H 3.262667 3.968821 4.036928 10.875126 4.124939 45 H 2.522427 4.196070 2.737430 9.113466 3.756050 46 H 5.645108 6.910063 3.002211 9.651583 6.643064 47 H 6.656262 7.875461 3.486568 10.576390 7.732282 48 H 6.074665 6.861054 4.184826 11.331530 6.938808 11 12 13 14 15 11 C 0.000000 12 C 2.522695 0.000000 13 C 3.346039 1.553554 0.000000 14 C 4.760570 2.549277 1.563837 0.000000 15 C 5.839161 3.921329 2.560268 1.535516 0.000000 16 C 5.443021 2.968033 2.521212 1.506480 2.487522 17 C 7.220723 4.774859 4.810215 3.917145 4.684000 18 C 6.668222 4.355222 4.256219 3.668889 4.359700 19 C 10.329903 8.891778 8.888887 8.909370 9.277184 20 C 7.372263 5.318680 5.261181 4.931395 5.495144 21 C 8.340792 6.338535 6.491845 6.137530 6.787142 22 C 9.211611 7.410110 7.553888 7.334002 7.902587 23 C 9.215122 7.603523 7.587620 7.528095 7.942606 24 C 8.348117 6.779837 6.569671 6.589193 6.879309 25 C 7.383973 5.594663 5.322132 5.229823 5.568210 26 C 3.218323 2.512411 1.526217 2.538099 3.003521 27 C 3.605753 3.567755 2.533153 3.629265 3.682339 28 C 4.237391 4.702527 3.806446 4.778967 4.684995 29 C 4.539642 5.064376 4.351023 5.133806 5.126160 30 C 4.232497 4.383414 3.849072 4.427622 4.658846 31 C 3.575548 3.107889 2.562995 3.125091 3.625054 32 H 3.131892 4.461680 5.200897 6.636370 7.615706 33 H 1.080477 2.854919 3.538907 4.813010 5.838207 34 H 4.374686 2.655279 1.924544 2.488090 3.075880 35 H 4.872809 2.750072 2.166480 1.092112 2.154499 36 H 8.144670 5.732854 5.869234 4.953818 5.683918 37 H 8.578892 6.487824 6.781066 6.303464 7.067096 38 H 10.039232 8.262393 8.510253 8.263382 8.882992 39 H 8.601750 7.243108 6.914400 7.064448 7.216386 40 H 6.851618 5.129245 4.619261 4.608389 4.789541 41 H 3.912778 3.807846 2.725412 3.871176 3.833181 42 H 5.363130 6.108955 5.433877 6.185459 6.094023 43 H 4.887314 5.066490 4.698357 5.102195 5.371873 44 H 2.733722 1.090368 2.190343 2.807924 4.226848 45 H 3.309042 1.090315 2.180517 2.761894 4.198654 46 H 6.023390 4.220509 2.781780 2.169511 1.092032 47 H 6.795340 4.715393 3.510905 2.171532 1.092348 48 H 5.800469 4.242382 2.824855 2.173981 1.092277 16 17 18 19 20 16 C 0.000000 17 C 2.431310 0.000000 18 C 2.226558 1.365993 0.000000 19 C 7.734898 6.613665 5.702198 0.000000 20 C 3.596572 2.537511 1.474677 4.227602 0.000000 21 C 4.716933 3.034778 2.503547 3.719586 1.400248 22 C 5.972915 4.411632 3.775462 2.453550 2.420879 23 C 6.316443 5.202719 4.266767 1.435438 2.792164 24 C 5.538482 4.939346 3.764798 2.453797 2.421010 25 C 4.155870 3.756631 2.486851 3.720114 1.399861 26 C 3.866640 6.243133 5.748604 10.259001 6.749667 27 C 4.882221 7.240944 6.555061 10.498582 7.364219 28 C 6.137893 8.534804 7.909096 11.834444 8.745739 29 C 6.585737 8.991410 8.551399 12.879944 9.539373 30 C 5.874181 8.214106 7.955368 12.694240 9.079985 31 C 4.527778 6.848282 6.598242 11.451483 7.747383 32 H 6.812085 8.021280 7.118983 8.896059 7.198889 33 H 5.697761 7.609057 7.193418 11.234990 8.049748 34 H 2.453054 4.195357 3.175594 7.072125 3.772422 35 H 2.120050 4.267303 4.329117 9.790066 5.699090 36 H 3.489712 1.079779 2.208777 6.611395 2.940063 37 H 4.822887 2.753571 2.729223 4.584745 2.161136 38 H 6.859519 5.077135 4.648615 2.675366 3.403675 39 H 6.179927 5.875684 4.633381 2.675760 3.403980 40 H 3.778654 4.023015 2.686505 4.593609 2.150935 41 H 4.904143 7.143553 6.283619 9.740684 6.905717 42 H 7.650927 10.059218 9.629242 13.898605 10.611275 43 H 6.517772 8.773165 8.654882 13.585977 9.854574 44 H 3.356338 5.095683 4.951264 9.788023 6.059516 45 H 2.579437 3.930822 3.509004 8.030020 4.423358 46 H 2.771820 4.805839 4.202445 8.590587 5.102916 47 H 2.697433 4.501074 4.416728 9.468506 5.611706 48 H 3.440356 5.716489 5.412518 10.249747 6.538522 21 22 23 24 25 21 C 0.000000 22 C 1.385601 0.000000 23 C 2.407635 1.399689 0.000000 24 C 2.789237 2.426707 1.399143 0.000000 25 C 2.414395 2.789160 2.407571 1.386120 0.000000 26 C 8.005945 9.042535 8.998230 7.904951 6.702758 27 C 8.679038 9.581330 9.337900 8.132123 7.056932 28 C 10.062237 10.964634 10.698424 9.472503 8.421723 29 C 10.818409 11.820494 11.681157 10.510699 9.378419 30 C 10.293835 11.396462 11.419713 10.343357 9.121455 31 C 8.937337 10.064398 10.147826 9.122101 7.867797 32 H 7.957114 8.390750 8.115020 7.366173 6.877880 33 H 9.046867 10.005234 10.067614 9.182898 8.135446 34 H 5.091803 5.978457 5.818422 4.709349 3.526965 35 H 6.793379 8.061471 8.385729 7.534700 6.162452 36 H 2.942636 4.261981 5.272399 5.281497 4.281299 37 H 1.084398 2.133403 3.385691 3.873400 3.401978 38 H 2.146850 1.083862 2.157578 3.408482 3.872997 39 H 3.873211 3.408592 2.157019 1.083981 2.147638 40 H 3.395687 3.872712 3.390752 2.142444 1.083569 41 H 8.239223 9.026586 8.651220 7.392700 6.419348 42 H 11.896412 12.887352 12.720010 11.529907 10.419553 43 H 11.021423 12.176222 12.282830 11.252811 9.998170 44 H 6.996824 8.149177 8.469553 7.717652 6.493484 45 H 5.341665 6.429131 6.724707 6.024348 4.851593 46 H 6.461657 7.448811 7.319191 6.159522 4.928037 47 H 6.817037 7.974613 8.117502 7.145015 5.828644 48 H 7.844144 8.946289 8.938135 7.824744 6.542658 26 27 28 29 30 26 C 0.000000 27 C 1.393748 0.000000 28 C 2.405792 1.385308 0.000000 29 C 2.825208 2.428902 1.384949 0.000000 30 C 2.443018 2.785968 2.380734 1.390395 0.000000 31 C 1.394882 2.378962 2.720502 2.394065 1.384310 32 H 5.559896 5.492911 6.270429 7.037854 7.091289 33 H 3.049779 3.543449 3.918248 3.899804 3.446016 34 H 3.196774 3.609144 4.993485 5.876983 5.634940 35 H 2.758444 4.040148 4.998682 5.055731 4.099498 36 H 7.296780 8.316135 9.604962 10.031200 9.209417 37 H 8.304597 9.118401 10.487219 11.129013 10.480110 38 H 10.013853 10.597460 11.981644 12.807373 12.337622 39 H 8.132030 8.174768 9.462099 10.593097 10.567378 40 H 5.898351 6.137732 7.480790 8.486383 8.320437 41 H 2.146034 1.081634 2.145996 3.402901 3.867496 42 H 3.908187 3.404873 2.147690 1.083161 2.162226 43 H 3.410123 3.868862 3.377271 2.162207 1.083386 44 H 2.752633 3.992861 4.928414 4.987672 4.059001 45 H 3.461355 4.469139 5.690060 6.121638 5.430972 46 H 3.332397 3.678433 4.770672 5.476116 5.248279 47 H 4.010180 4.743012 5.666736 5.989936 5.425494 48 H 2.668755 3.205892 3.956676 4.270913 3.875581 31 32 33 34 35 31 C 0.000000 32 H 6.399998 0.000000 33 H 2.983928 4.162711 0.000000 34 H 4.434779 5.025142 4.939700 0.000000 35 H 2.823856 7.125636 4.718022 3.490945 0.000000 36 H 7.845940 8.835348 8.537878 5.235585 5.212376 37 H 9.101451 8.414847 9.218488 5.622272 6.806268 38 H 10.990921 9.137209 10.836953 6.999173 8.928241 39 H 9.422589 7.414078 9.463100 4.995982 8.072198 40 H 7.124791 6.524957 7.563259 2.752438 5.623865 41 H 3.367020 5.154798 4.126400 3.169552 4.522640 42 H 3.386795 7.796302 4.661803 6.930398 6.063017 43 H 2.135602 7.883854 3.961888 6.556510 4.572196 44 H 2.821641 5.161000 2.696248 3.633668 2.562671 45 H 4.113842 4.605336 3.796727 2.539838 3.070297 46 H 4.258935 7.389774 6.180125 2.647906 3.061401 47 H 4.432663 8.586445 6.758232 3.889092 2.512492 48 H 3.076736 7.833370 5.640771 3.742918 2.474023 36 37 38 39 40 36 H 0.000000 37 H 2.336613 0.000000 38 H 4.726908 2.457387 0.000000 39 H 6.291858 4.957340 4.303470 0.000000 40 H 4.747479 4.298099 4.956556 2.472113 0.000000 41 H 8.219288 8.790092 10.065028 7.332857 5.455447 42 H 11.095126 12.212083 13.878737 11.571540 9.507815 43 H 9.719427 11.124000 13.085615 11.529225 9.238672 44 H 5.985772 7.000175 8.945363 8.242363 6.075956 45 H 4.836338 5.447322 7.241131 6.598920 4.561314 46 H 5.816702 6.899145 8.475753 6.380773 4.040687 47 H 5.393046 7.007454 8.908440 7.556024 5.157825 48 H 6.714309 8.125851 9.936791 8.085780 5.700230 41 42 43 44 45 41 H 0.000000 42 H 4.287891 0.000000 43 H 4.950474 2.518493 0.000000 44 H 4.475670 5.984621 4.538799 0.000000 45 H 4.538499 7.176804 6.087525 1.771954 0.000000 46 H 3.518055 6.435990 6.082705 4.762075 4.411305 47 H 4.911895 6.909387 6.005913 4.906899 4.853010 48 H 3.563912 5.172145 4.573766 4.424125 4.756250 46 47 48 46 H 0.000000 47 H 1.775962 0.000000 48 H 1.774635 1.771162 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2319122 0.0729730 0.0655470 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.4765682653 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4341120555 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-13308.chk" B after Tr= 0.000000 0.000001 -0.000003 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 5.77D-15 for 1823. Iteration 1 A*A^-1 deviation from orthogonality is 2.73D-15 for 2953 902. Iteration 1 A^-1*A deviation from unit magnitude is 5.11D-15 for 1823. Iteration 1 A^-1*A deviation from orthogonality is 3.21D-15 for 3634 726. Error on total polarization charges = 0.01037 SCF Done: E(RwB97XD) = -1794.99735037 A.U. after 3 cycles NFock= 3 Conv=0.60D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000098 0.000001947 0.000001284 2 9 0.000000404 0.000001886 0.000001267 3 9 -0.000001580 -0.000000551 -0.000000694 4 8 -0.000000464 -0.000000245 -0.000000419 5 7 0.000001569 -0.000000538 0.000000008 6 7 0.000001495 -0.000001000 -0.000000221 7 7 0.000002239 -0.000001392 -0.000000500 8 7 -0.000000327 0.000000379 0.000000168 9 7 0.000000006 -0.000003103 -0.000001875 10 6 0.000002046 -0.000001729 -0.000000573 11 6 0.000001779 -0.000000648 0.000000034 12 6 0.000001155 0.000000371 0.000000426 13 6 -0.000000133 0.000000415 0.000000276 14 6 -0.000000558 0.000001238 0.000000578 15 6 -0.000001727 0.000001325 0.000000488 16 6 -0.000000237 0.000001058 0.000000641 17 6 0.000000189 0.000001253 0.000000859 18 6 -0.000000022 0.000000454 0.000000211 19 6 -0.000000309 -0.000002410 -0.000001818 20 6 -0.000000066 -0.000000331 -0.000000237 21 6 0.000000476 -0.000000400 -0.000000118 22 6 0.000000542 -0.000001142 -0.000000584 23 6 0.000000033 -0.000001802 -0.000001046 24 6 -0.000000589 -0.000001696 -0.000001110 25 6 -0.000000588 -0.000000964 -0.000000747 26 6 -0.000000332 0.000000551 0.000000241 27 6 -0.000000937 -0.000000053 -0.000000190 28 6 -0.000001069 0.000000048 -0.000000251 29 6 -0.000000809 0.000000758 0.000000321 30 6 -0.000000319 0.000001376 0.000000787 31 6 -0.000000074 0.000001227 0.000000745 32 1 0.000002274 -0.000002393 -0.000000967 33 1 0.000001781 -0.000000055 0.000000333 34 1 -0.000000438 -0.000000409 -0.000000238 35 1 -0.000000215 0.000001788 0.000001085 36 1 0.000000420 0.000001459 0.000001030 37 1 0.000000902 0.000000114 0.000000287 38 1 0.000000877 -0.000001137 -0.000000543 39 1 -0.000001023 -0.000002192 -0.000001625 40 1 -0.000000996 -0.000000935 -0.000000833 41 1 -0.000001093 -0.000000626 -0.000000617 42 1 -0.000000976 0.000000812 0.000000279 43 1 -0.000000073 0.000001924 0.000001196 44 1 0.000001368 0.000000889 0.000000900 45 1 0.000001247 0.000000242 0.000000415 46 1 -0.000002019 0.000000792 0.000000044 47 1 -0.000002015 0.000001918 0.000000754 48 1 -0.000001911 0.000001528 0.000000548 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003103 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 0.000000415 RMS 0.000000085 Search for a local minimum. Step number 24 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 DE= -2.18D-11 DEPred=-1.03D-11 R= 2.12D+00 Trust test= 2.12D+00 RLast= 4.71D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 0 -1 0 0 0 0 0 0 -1 0 1 -1 1 1 1 ITU= 0 -1 0 0 Eigenvalues --- 0.00002 0.00258 0.00452 0.00482 0.00828 Eigenvalues --- 0.00993 0.01064 0.01281 0.01489 0.01671 Eigenvalues --- 0.01816 0.01891 0.01986 0.02105 0.02121 Eigenvalues --- 0.02145 0.02160 0.02177 0.02194 0.02211 Eigenvalues --- 0.02213 0.02219 0.02243 0.02243 0.02251 Eigenvalues --- 0.02266 0.02276 0.02309 0.02365 0.02534 Eigenvalues --- 0.02718 0.03149 0.03352 0.04034 0.04293 Eigenvalues --- 0.04705 0.04944 0.05498 0.05560 0.05597 Eigenvalues --- 0.05738 0.06308 0.06565 0.06770 0.07626 Eigenvalues --- 0.07857 0.08435 0.09261 0.09606 0.11212 Eigenvalues --- 0.13435 0.15673 0.15787 0.15946 0.15994 Eigenvalues --- 0.15997 0.15999 0.16002 0.16006 0.16008 Eigenvalues --- 0.16028 0.16106 0.16143 0.17882 0.18848 Eigenvalues --- 0.19272 0.19760 0.20175 0.21463 0.22060 Eigenvalues --- 0.22831 0.22898 0.23284 0.23615 0.24049 Eigenvalues --- 0.24087 0.24641 0.24837 0.24992 0.25064 Eigenvalues --- 0.25203 0.25821 0.25936 0.26332 0.27014 Eigenvalues --- 0.27896 0.28900 0.29354 0.30056 0.30924 Eigenvalues --- 0.32870 0.33401 0.34325 0.34525 0.34576 Eigenvalues --- 0.34702 0.34746 0.35014 0.35211 0.35367 Eigenvalues --- 0.35478 0.35502 0.35567 0.35590 0.35632 Eigenvalues --- 0.35797 0.35929 0.36049 0.36298 0.36686 Eigenvalues --- 0.37742 0.40073 0.40972 0.42071 0.42574 Eigenvalues --- 0.42871 0.43786 0.44854 0.45895 0.46461 Eigenvalues --- 0.46761 0.47011 0.47150 0.47287 0.47714 Eigenvalues --- 0.47998 0.48344 0.50246 0.52005 0.52570 Eigenvalues --- 0.53084 0.53380 0.54475 0.56237 0.59607 Eigenvalues --- 0.64312 0.68383 1.27671 Eigenvalue 1 is 1.86D-05 Eigenvector: D60 D62 D61 D54 D56 1 0.24211 0.23261 0.20794 0.19073 0.18123 D57 D59 D63 D55 D49 1 0.17917 0.16967 0.16753 0.15656 -0.15249 En-DIIS/RFO-DIIS IScMMF= 0 using points: 24 23 22 21 20 RFO step: Lambda=-5.68076804D-12. DidBck=T Rises=F RFO-DIIS coefs: 0.57690 0.31614 0.05331 0.41185 -0.35821 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 3.27539 0.00000 0.00000 0.00000 0.00000 3.27539 R2 3.24657 0.00000 0.00000 0.00000 0.00000 3.24657 R3 2.55986 0.00000 0.00000 0.00000 0.00000 2.55986 R4 2.54146 0.00000 0.00000 0.00000 0.00000 2.54146 R5 2.65406 0.00000 0.00000 0.00000 0.00000 2.65407 R6 1.84110 0.00000 0.00000 0.00000 0.00000 1.84110 R7 2.55558 0.00000 0.00000 0.00000 0.00000 2.55559 R8 2.54013 0.00000 0.00000 0.00000 0.00000 2.54013 R9 2.73568 0.00000 0.00000 0.00000 0.00000 2.73568 R10 2.49454 0.00000 0.00000 0.00000 0.00000 2.49454 R11 2.56897 0.00000 0.00000 0.00000 0.00000 2.56897 R12 2.49730 0.00000 0.00000 0.00000 0.00000 2.49730 R13 2.46222 0.00000 0.00000 0.00000 0.00000 2.46222 R14 2.60716 0.00000 0.00000 0.00000 0.00000 2.60716 R15 2.19181 0.00000 0.00000 0.00000 0.00000 2.19181 R16 2.04249 0.00000 0.00000 0.00000 0.00000 2.04249 R17 2.04181 0.00000 0.00000 0.00000 0.00000 2.04181 R18 2.93579 0.00000 0.00000 0.00000 0.00000 2.93579 R19 2.06050 0.00000 0.00000 0.00000 0.00000 2.06050 R20 2.06040 0.00000 0.00000 0.00000 0.00000 2.06040 R21 2.95522 0.00000 0.00000 0.00000 0.00000 2.95522 R22 2.88413 0.00000 0.00000 0.00000 0.00000 2.88413 R23 2.90171 0.00000 0.00000 0.00000 0.00000 2.90171 R24 2.84683 0.00000 0.00000 0.00000 0.00000 2.84683 R25 2.06379 0.00000 0.00000 0.00000 0.00000 2.06379 R26 2.06364 0.00000 0.00000 0.00000 0.00000 2.06364 R27 2.06424 0.00000 0.00000 0.00000 0.00000 2.06424 R28 2.06410 0.00000 0.00000 0.00000 0.00000 2.06410 R29 2.58135 0.00000 0.00000 0.00000 0.00000 2.58135 R30 2.04049 0.00000 0.00000 0.00000 0.00000 2.04049 R31 2.78674 0.00000 0.00000 0.00000 0.00000 2.78674 R32 2.71258 0.00000 0.00000 0.00000 0.00000 2.71258 R33 2.64609 0.00000 0.00000 0.00000 0.00000 2.64609 R34 2.64535 0.00000 0.00000 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Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000056 0.000006 NO RMS Displacement 0.000011 0.000004 NO Predicted change in Energy=-1.644476D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992899 7.927700 6.677249 2 9 0 -2.007025 10.812327 2.835646 3 9 0 2.412047 9.469458 -0.000103 4 8 0 1.072987 8.393439 4.471219 5 7 0 1.117243 11.169709 5.084434 6 7 0 2.151763 10.906561 5.914730 7 7 0 2.699636 12.550870 4.462360 8 7 0 -0.511385 7.358183 6.486228 9 7 0 3.789797 4.281864 11.978582 10 6 0 3.071503 11.759341 5.503163 11 6 0 1.464050 12.145329 4.227285 12 6 0 -0.104892 10.396146 5.145310 13 6 0 -0.064483 9.169026 4.193432 14 6 0 -1.365196 8.319446 4.372163 15 6 0 -1.373758 7.104241 3.433538 16 6 0 -1.499382 7.859310 5.800361 17 6 0 -2.209260 7.235669 8.040542 18 6 0 -0.890946 7.007103 7.765331 19 6 0 2.997853 4.744223 11.268427 20 6 0 0.109685 6.428972 8.681396 21 6 0 -0.108383 6.398465 10.064223 22 6 0 0.832837 5.843616 10.916360 23 6 0 2.017513 5.316157 10.389617 24 6 0 2.251271 5.348892 9.010528 25 6 0 1.300590 5.902570 8.167334 26 6 0 0.062460 9.652386 2.751355 27 6 0 1.187989 9.325466 1.997137 28 6 0 1.313265 9.799688 0.701569 29 6 0 0.352944 10.600267 0.105803 30 6 0 -0.775600 10.932572 0.846856 31 6 0 -0.899268 10.457740 2.141288 32 1 0 4.042584 11.816670 5.974251 33 1 0 0.794574 12.524729 3.468807 34 1 0 0.904680 7.946533 5.320422 35 1 0 -2.219798 8.957035 4.135845 36 1 0 -2.757776 7.022055 8.945762 37 1 0 -1.011549 6.825604 10.485842 38 1 0 0.658259 5.825472 11.985916 39 1 0 3.169980 4.940380 8.605424 40 1 0 1.475401 5.924228 7.098179 41 1 0 1.961304 8.705452 2.430149 42 1 0 0.485447 10.953802 -0.909428 43 1 0 -1.558930 11.555840 0.432541 44 1 0 -0.946223 11.045168 4.900698 45 1 0 -0.210291 10.061446 6.177614 46 1 0 -0.494581 6.482327 3.614664 47 1 0 -2.270363 6.502882 3.599945 48 1 0 -1.365037 7.426649 2.389964 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.904175 0.000000 3 F 8.727971 5.419683 0.000000 4 O 4.649184 4.244124 4.789950 0.000000 5 N 5.471832 3.865981 5.515422 2.843530 0.000000 6 N 5.993547 5.175437 6.092476 3.092453 1.352358 7 N 7.660574 5.274598 5.430597 4.464337 2.190560 8 N 2.553184 5.243548 7.421349 2.764462 4.375521 9 N 9.348862 12.642917 13.126242 8.980345 10.105159 10 C 7.268901 5.814115 5.997032 4.048243 2.083779 11 C 6.607201 3.970127 5.092131 3.780094 1.344178 12 C 4.096419 3.020904 5.802500 2.419221 1.447660 13 C 4.035574 2.884005 4.879467 1.404472 2.488592 14 C 2.848912 2.997880 5.891248 2.441317 3.846275 15 C 3.717709 3.808990 5.631737 2.953874 5.045648 16 C 1.733263 4.215156 7.178944 2.944316 4.279955 17 C 1.718012 6.318570 9.539302 4.985343 5.939770 18 C 2.539612 6.326702 8.790616 4.078006 5.342969 19 C 8.191614 11.531803 12.233184 7.951347 9.114019 20 C 3.986078 7.607039 9.482291 4.744752 6.035553 21 C 4.704316 8.679824 10.820084 6.054523 7.004657 22 C 6.078629 9.902062 11.610763 6.935352 7.903133 23 C 6.760625 10.171885 11.196064 6.737152 7.951070 24 C 6.292516 9.279621 9.909409 5.591327 7.112112 25 C 4.975495 7.966990 8.981373 4.462902 6.105788 26 C 5.265207 2.373886 3.622781 2.358823 2.976255 27 C 6.429387 3.622425 2.346917 2.646315 3.596892 28 C 7.599746 4.074807 1.344885 4.030575 4.596181 29 C 7.843544 3.614757 2.351563 4.944230 5.069041 30 C 6.923811 2.342254 3.608203 4.795882 4.647166 31 C 5.599940 1.354618 4.065349 3.685065 3.638038 32 H 8.069468 6.888927 6.622761 4.774528 3.125373 33 H 6.765481 3.343975 4.897371 4.260270 2.133177 34 H 4.127039 4.781727 5.735804 0.974268 3.238786 35 H 2.848850 2.275500 6.230781 3.357462 4.114801 36 H 2.453900 7.229336 10.618161 6.047890 6.865031 37 H 4.432352 8.683917 11.343104 6.555843 7.251083 38 H 6.777335 10.756389 12.649864 7.952177 8.740824 39 H 7.114985 9.724786 9.754082 5.780367 7.444168 40 H 4.914955 7.361385 7.989466 3.627652 5.630144 41 H 6.571672 4.511206 2.587084 2.247760 3.718901 42 H 8.877716 4.500890 2.596524 5.987656 6.030933 43 H 7.363154 2.555096 4.506531 5.765300 5.380623 44 H 4.130814 2.333228 6.146437 3.360555 2.075370 45 H 3.541951 3.867923 6.737306 2.709397 2.045882 46 H 4.208339 4.652231 5.517063 2.615971 5.170081 47 H 3.467270 4.384612 6.609530 3.938441 5.954733 48 H 4.613219 3.474708 4.914454 3.348174 5.237592 6 7 8 9 10 6 N 0.000000 7 N 2.261260 0.000000 8 N 4.473249 6.432006 0.000000 9 N 9.129078 11.227579 7.624294 0.000000 10 C 1.320054 1.359440 5.759661 9.917644 0.000000 11 C 2.203399 1.321514 5.649949 11.283873 2.088243 12 C 2.438242 3.602033 3.345521 9.962262 3.475032 13 C 3.300552 4.376020 2.955636 9.967366 4.273118 14 C 4.630517 5.868216 2.474326 10.036615 5.726809 15 C 5.748326 6.878719 3.182308 10.375253 6.761187 16 C 4.757067 6.436827 1.302951 8.885041 6.015942 17 C 6.083836 8.071680 2.305143 7.760271 7.401916 18 C 5.280963 7.384799 1.379648 6.862053 6.588032 19 C 8.206848 10.361237 6.482050 1.159858 9.080505 20 C 5.645647 7.873103 2.463316 5.387461 6.876508 21 C 6.530657 8.781682 3.726328 4.831209 7.723596 22 C 7.238044 9.493489 4.871029 3.508703 8.325270 23 C 7.162070 9.377566 5.079531 2.595297 8.154933 24 C 6.362511 8.529675 4.247542 3.509267 7.353111 25 C 5.553256 7.738480 2.868481 4.832023 6.673508 26 C 3.993130 4.275915 4.420627 11.308283 4.589777 27 C 4.333158 4.331932 5.187485 11.482010 4.665147 28 C 5.394932 4.861540 6.538545 12.796507 5.476034 29 C 6.088777 5.318967 7.208883 13.881537 6.153497 30 C 5.852647 5.269538 6.681959 13.747367 6.096306 31 C 4.873304 4.766621 5.351281 12.526018 5.363151 32 H 2.099296 2.151366 6.393658 9.637904 1.080837 33 H 3.231558 2.148742 6.124015 12.220166 3.147829 34 H 3.266525 5.015781 1.926265 8.129255 4.389307 35 H 5.106430 6.101074 3.316519 10.930735 6.141689 36 H 6.955581 8.969506 3.347919 7.718637 8.262799 37 H 6.896072 9.101313 4.065799 5.634874 8.114195 38 H 8.056508 10.295733 5.827851 3.491319 9.113761 39 H 6.623588 8.677890 4.887659 3.492279 7.492126 40 H 5.165430 7.235930 2.525476 5.645540 6.256210 41 H 4.125949 4.411605 4.937722 10.681015 4.472382 42 H 7.024811 6.025725 8.283591 14.884028 6.961171 43 H 6.651707 5.946840 7.440752 14.657103 6.869755 44 H 3.262667 3.968825 4.036936 10.875138 4.124940 45 H 2.522425 4.196071 2.737431 9.113479 3.756049 46 H 5.645112 6.910053 3.002213 9.651583 6.643061 47 H 6.656262 7.875457 3.486570 10.576389 7.732279 48 H 6.074673 6.861052 4.184828 11.331530 6.938812 11 12 13 14 15 11 C 0.000000 12 C 2.522695 0.000000 13 C 3.346033 1.553553 0.000000 14 C 4.760568 2.549275 1.563837 0.000000 15 C 5.839157 3.921328 2.560268 1.535516 0.000000 16 C 5.443019 2.968034 2.521212 1.506480 2.487521 17 C 7.220727 4.774866 4.810218 3.917145 4.683996 18 C 6.668218 4.355227 4.256221 3.668889 4.359699 19 C 10.329889 8.891784 8.888889 8.909370 9.277184 20 C 7.372255 5.318686 5.261183 4.931395 5.495143 21 C 8.340793 6.338546 6.491850 6.137532 6.787140 22 C 9.211609 7.410121 7.553893 7.334003 7.902586 23 C 9.215109 7.603528 7.587622 7.528095 7.942606 24 C 8.348094 6.779837 6.569669 6.589192 6.879309 25 C 7.383952 5.594661 5.322129 5.229821 5.568211 26 C 3.218321 2.512411 1.526217 2.538100 3.003521 27 C 3.605745 3.567756 2.533154 3.629267 3.682341 28 C 4.237386 4.702527 3.806446 4.778968 4.684995 29 C 4.539646 5.064377 4.351024 5.133807 5.126160 30 C 4.232507 4.383413 3.849072 4.427623 4.658845 31 C 3.575557 3.107888 2.562995 3.125091 3.625052 32 H 3.131892 4.461681 5.200898 6.636366 7.615705 33 H 1.080477 2.854920 3.538899 4.813011 5.838202 34 H 4.374669 2.655278 1.924545 2.488091 3.075884 35 H 4.872814 2.750070 2.166480 1.092112 2.154498 36 H 8.144677 5.732862 5.869237 4.953818 5.683913 37 H 8.578904 6.487841 6.781075 6.303468 7.067094 38 H 10.039236 8.262406 8.510260 8.263384 8.882990 39 H 8.601720 7.243104 6.914396 7.064447 7.216387 40 H 6.851588 5.129237 4.619254 4.608386 4.789543 41 H 3.912763 3.807848 2.725414 3.871178 3.833184 42 H 5.363135 6.108955 5.433878 6.185460 6.094023 43 H 4.887329 5.066488 4.698356 5.102195 5.371871 44 H 2.733725 1.090368 2.190342 2.807926 4.226848 45 H 3.309043 1.090315 2.180517 2.761889 4.198651 46 H 6.023382 4.220510 2.781781 2.169511 1.092032 47 H 6.795337 4.715392 3.510905 2.171532 1.092349 48 H 5.800467 4.242382 2.824856 2.173982 1.092277 16 17 18 19 20 16 C 0.000000 17 C 2.431310 0.000000 18 C 2.226558 1.365993 0.000000 19 C 7.734898 6.613666 5.702198 0.000000 20 C 3.596572 2.537511 1.474677 4.227602 0.000000 21 C 4.716934 3.034778 2.503547 3.719587 1.400248 22 C 5.972915 4.411632 3.775462 2.453550 2.420879 23 C 6.316443 5.202719 4.266768 1.435438 2.792164 24 C 5.538481 4.939346 3.764799 2.453797 2.421010 25 C 4.155868 3.756631 2.486851 3.720114 1.399861 26 C 3.866641 6.243135 5.748605 10.259002 6.749668 27 C 4.882222 7.240946 6.555062 10.498581 7.364219 28 C 6.137893 8.534806 7.909097 11.834443 8.745740 29 C 6.585738 8.991413 8.551401 12.879945 9.539375 30 C 5.874182 8.214110 7.955370 12.694241 9.079987 31 C 4.527780 6.848286 6.598244 11.451484 7.747384 32 H 6.812072 8.021265 7.118962 8.896026 7.198862 33 H 5.697764 7.609070 7.193420 11.234981 8.049746 34 H 2.453052 4.195355 3.175591 7.072123 3.772420 35 H 2.120049 4.267302 4.329116 9.790065 5.699089 36 H 3.489713 1.079779 2.208776 6.611395 2.940063 37 H 4.822889 2.753572 2.729224 4.584745 2.161136 38 H 6.859520 5.077135 4.648616 2.675367 3.403675 39 H 6.179925 5.875684 4.633381 2.675760 3.403980 40 H 3.778652 4.023016 2.686505 4.593609 2.150935 41 H 4.904144 7.143555 6.283620 9.740684 6.905717 42 H 7.650928 10.059221 9.629244 13.898605 10.611276 43 H 6.517773 8.773168 8.654884 13.585979 9.854575 44 H 3.356348 5.095701 4.951277 9.788035 6.059529 45 H 2.579434 3.930826 3.509009 8.030032 4.423367 46 H 2.771819 4.805834 4.202443 8.590587 5.102916 47 H 2.697432 4.501068 4.416726 9.468505 5.611704 48 H 3.440356 5.716486 5.412518 10.249747 6.538522 21 22 23 24 25 21 C 0.000000 22 C 1.385601 0.000000 23 C 2.407635 1.399689 0.000000 24 C 2.789237 2.426707 1.399143 0.000000 25 C 2.414395 2.789160 2.407571 1.386120 0.000000 26 C 8.005950 9.042540 8.998231 7.904948 6.702755 27 C 8.679043 9.581333 9.337900 8.132119 7.056927 28 C 10.062240 10.964637 10.698424 9.472498 8.421718 29 C 10.818415 11.820498 11.681157 10.510695 9.378416 30 C 10.293841 11.396467 11.419715 10.343354 9.121452 31 C 8.937343 10.064403 10.147827 9.122098 7.867794 32 H 7.957094 8.390727 8.114988 7.366134 6.877843 33 H 9.046875 10.005238 10.067606 9.182879 8.135429 34 H 5.091803 5.978457 5.818420 4.709345 3.526959 35 H 6.793380 8.061472 8.385729 7.534698 6.162450 36 H 2.942635 4.261980 5.272398 5.281498 4.281300 37 H 1.084398 2.133402 3.385691 3.873400 3.401978 38 H 2.146850 1.083862 2.157578 3.408482 3.872997 39 H 3.873211 3.408592 2.157019 1.083981 2.147638 40 H 3.395687 3.872712 3.390752 2.142444 1.083569 41 H 8.239227 9.026589 8.651219 7.392696 6.419344 42 H 11.896417 12.887356 12.720011 11.529903 10.419550 43 H 11.021429 12.176227 12.282831 11.252808 9.998166 44 H 6.996843 8.149196 8.469565 7.717657 6.493489 45 H 5.341679 6.429146 6.724718 6.024355 4.851597 46 H 6.461655 7.448809 7.319190 6.159523 4.928038 47 H 6.817033 7.974610 8.117501 7.145017 5.828646 48 H 7.844143 8.946288 8.938135 7.824744 6.542659 26 27 28 29 30 26 C 0.000000 27 C 1.393749 0.000000 28 C 2.405791 1.385308 0.000000 29 C 2.825209 2.428902 1.384949 0.000000 30 C 2.443018 2.785968 2.380734 1.390394 0.000000 31 C 1.394882 2.378963 2.720501 2.394065 1.384310 32 H 5.559908 5.492927 6.270452 7.037881 7.091312 33 H 3.049769 3.543427 3.918227 3.899794 3.446018 34 H 3.196776 3.609147 4.993489 5.876987 5.634941 35 H 2.758447 4.040152 4.998685 5.055735 4.099501 36 H 7.296783 8.316137 9.604964 10.031204 9.209421 37 H 8.304606 9.118409 10.487227 11.129022 10.480120 38 H 10.013859 10.597466 11.981649 12.807380 12.337629 39 H 8.132023 8.174761 9.462092 10.593091 10.567371 40 H 5.898342 6.137723 7.480781 8.486376 8.320430 41 H 2.146035 1.081634 2.145995 3.402901 3.867496 42 H 3.908188 3.404874 2.147691 1.083161 2.162226 43 H 3.410123 3.868862 3.377270 2.162207 1.083386 44 H 2.752628 3.992856 4.928407 4.987664 4.058993 45 H 3.461355 4.469143 5.690063 6.121639 5.430969 46 H 3.332397 3.678434 4.770672 5.476115 5.248277 47 H 4.010180 4.743013 5.666737 5.989936 5.425493 48 H 2.668755 3.205895 3.956677 4.270914 3.875579 31 32 33 34 35 31 C 0.000000 32 H 6.400015 0.000000 33 H 2.983932 4.162711 0.000000 34 H 4.434781 5.025126 4.939684 0.000000 35 H 2.823858 7.125635 4.718032 3.490945 0.000000 36 H 7.845944 8.835332 8.537895 5.235583 5.212376 37 H 9.101461 8.414835 9.218508 5.622275 6.806270 38 H 10.990928 9.137189 10.836964 6.999174 8.928242 39 H 9.422584 7.414032 9.463072 4.995976 8.072196 40 H 7.124784 6.524915 7.563232 2.752428 5.623862 41 H 3.367020 5.154810 4.126372 3.169557 4.522643 42 H 3.386795 7.796333 4.661793 6.930401 6.063020 43 H 2.135602 7.883879 3.961899 6.556512 4.572198 44 H 2.821634 5.161001 2.696255 3.633669 2.562673 45 H 4.113839 4.605335 3.796730 2.539841 3.070287 46 H 4.258933 7.389772 6.180115 2.647913 3.061402 47 H 4.432661 8.586441 6.758231 3.889096 2.512492 48 H 3.076734 7.833375 5.640767 3.742924 2.474025 36 37 38 39 40 36 H 0.000000 37 H 2.336610 0.000000 38 H 4.726906 2.457386 0.000000 39 H 6.291858 4.957340 4.303470 0.000000 40 H 4.747480 4.298099 4.956556 2.472113 0.000000 41 H 8.219291 8.790100 10.065033 7.332849 5.455438 42 H 11.095129 12.212092 13.878744 11.571533 9.507807 43 H 9.719432 11.124010 13.085623 11.529219 9.238665 44 H 5.985792 7.000202 8.945385 8.242364 6.075954 45 H 4.836343 5.447340 7.241148 6.598924 4.561312 46 H 5.816696 6.899143 8.475751 6.380775 4.040690 47 H 5.393039 7.007449 8.908435 7.556027 5.157831 48 H 6.714305 8.125850 9.936790 8.085780 5.700231 41 42 43 44 45 41 H 0.000000 42 H 4.287891 0.000000 43 H 4.950474 2.518493 0.000000 44 H 4.475667 5.984613 4.538790 0.000000 45 H 4.538506 7.176804 6.087521 1.771954 0.000000 46 H 3.518058 6.435989 6.082703 4.762077 4.411306 47 H 4.911898 6.909387 6.005911 4.906900 4.853005 48 H 3.563916 5.172146 4.573764 4.424123 4.756247 46 47 48 46 H 0.000000 47 H 1.775961 0.000000 48 H 1.774634 1.771162 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2319121 0.0729731 0.0655469 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.4764925996 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4340363977 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-13308.chk" B after Tr= -0.000003 -0.000001 0.000001 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 7.44D-15 for 3642. Iteration 1 A*A^-1 deviation from orthogonality is 2.39D-15 for 3664 3556. Iteration 1 A^-1*A deviation from unit magnitude is 7.22D-15 for 3642. Iteration 1 A^-1*A deviation from orthogonality is 2.95D-15 for 2802 2683. Error on total polarization charges = 0.01037 SCF Done: E(RwB97XD) = -1794.99735037 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 0.000000313 0.000002054 0.000001322 2 9 0.000000166 0.000001947 0.000001331 3 9 -0.000001979 -0.000000407 -0.000000411 4 8 -0.000000875 0.000000348 -0.000001278 5 7 0.000001387 -0.000000886 0.000000536 6 7 0.000001285 -0.000001392 -0.000000779 7 7 0.000001839 -0.000001129 0.000000029 8 7 -0.000000010 0.000000178 0.000000313 9 7 -0.000000085 -0.000003189 -0.000001901 10 6 0.000002190 -0.000001654 -0.000000963 11 6 0.000002341 -0.000000339 -0.000000312 12 6 0.000001445 0.000000998 0.000000602 13 6 0.000000448 -0.000000380 0.000000643 14 6 -0.000000507 0.000001191 0.000000495 15 6 -0.000001663 0.000001051 0.000000375 16 6 -0.000000887 0.000001173 0.000000454 17 6 0.000000416 0.000001135 0.000000847 18 6 -0.000000143 0.000000483 0.000000400 19 6 -0.000000073 -0.000002355 -0.000001676 20 6 -0.000000006 -0.000000351 -0.000000248 21 6 0.000000613 -0.000000373 -0.000000108 22 6 0.000000327 -0.000001009 -0.000000597 23 6 0.000000045 -0.000001864 -0.000001108 24 6 -0.000000613 -0.000001739 -0.000001249 25 6 -0.000000760 -0.000000965 -0.000000660 26 6 -0.000000275 0.000000516 0.000000264 27 6 -0.000001237 -0.000000026 0.000000159 28 6 -0.000000409 -0.000000059 -0.000000934 29 6 -0.000000902 0.000000707 0.000000623 30 6 -0.000000486 0.000001373 0.000000873 31 6 0.000000225 0.000001216 0.000000552 32 1 0.000002211 -0.000002468 -0.000000952 33 1 0.000001650 -0.000000098 0.000000376 34 1 -0.000000579 -0.000000484 -0.000000079 35 1 -0.000000152 0.000001822 0.000001051 36 1 0.000000345 0.000001474 0.000000970 37 1 0.000000892 0.000000202 0.000000266 38 1 0.000000918 -0.000001124 -0.000000528 39 1 -0.000001035 -0.000002238 -0.000001593 40 1 -0.000000995 -0.000000951 -0.000000858 41 1 -0.000001029 -0.000000700 -0.000000521 42 1 -0.000000910 0.000000788 0.000000204 43 1 -0.000000051 0.000001893 0.000001187 44 1 0.000001343 0.000000937 0.000000996 45 1 0.000001230 0.000000192 0.000000467 46 1 -0.000002063 0.000000907 0.000000079 47 1 -0.000001998 0.000001951 0.000000784 48 1 -0.000001908 0.000001644 0.000000556 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003189 RMS 0.000001107 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000000890 RMS 0.000000146 Search for a local minimum. Step number 25 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 DE= -2.27D-11 DEPred=-1.64D-11 R= 1.38D+00 Trust test= 1.38D+00 RLast= 4.59D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 0 0 0 -1 0 0 0 0 0 0 -1 0 1 -1 1 1 ITU= 1 0 -1 0 0 Eigenvalues --- 0.00003 0.00297 0.00332 0.00524 0.00718 Eigenvalues --- 0.00884 0.01112 0.01350 0.01608 0.01787 Eigenvalues --- 0.01889 0.01935 0.02000 0.02097 0.02144 Eigenvalues --- 0.02152 0.02170 0.02175 0.02205 0.02213 Eigenvalues --- 0.02220 0.02226 0.02238 0.02244 0.02261 Eigenvalues --- 0.02274 0.02302 0.02329 0.02412 0.02483 Eigenvalues --- 0.02804 0.02862 0.03589 0.04165 0.04394 Eigenvalues --- 0.04768 0.04974 0.05312 0.05571 0.05611 Eigenvalues --- 0.05793 0.06409 0.06527 0.06723 0.07252 Eigenvalues --- 0.07865 0.08013 0.08437 0.09514 0.10744 Eigenvalues --- 0.13563 0.15567 0.15821 0.15977 0.15992 Eigenvalues --- 0.15999 0.16001 0.16003 0.16006 0.16010 Eigenvalues --- 0.16019 0.16098 0.16307 0.17076 0.18440 Eigenvalues --- 0.19423 0.20123 0.21422 0.22031 0.22156 Eigenvalues --- 0.22905 0.23074 0.23504 0.23618 0.24008 Eigenvalues --- 0.24351 0.24745 0.24867 0.24981 0.25083 Eigenvalues --- 0.25549 0.25873 0.25900 0.26699 0.27525 Eigenvalues --- 0.28202 0.28662 0.29411 0.30009 0.30422 Eigenvalues --- 0.31402 0.32748 0.34222 0.34522 0.34622 Eigenvalues --- 0.34659 0.34782 0.34905 0.35098 0.35310 Eigenvalues --- 0.35438 0.35506 0.35515 0.35570 0.35618 Eigenvalues --- 0.35724 0.35897 0.35944 0.36118 0.36536 Eigenvalues --- 0.38613 0.40147 0.41221 0.42240 0.42629 Eigenvalues --- 0.43140 0.43666 0.45367 0.45854 0.46643 Eigenvalues --- 0.46804 0.47101 0.47164 0.47582 0.47800 Eigenvalues --- 0.48302 0.48399 0.49471 0.50968 0.52400 Eigenvalues --- 0.53180 0.53594 0.53761 0.55955 0.59737 Eigenvalues --- 0.63712 0.67765 1.27535 Eigenvalue 1 is 3.32D-05 Eigenvector: D18 D19 D13 D12 D17 1 -0.29962 -0.27567 0.25748 0.22931 -0.22422 D9 D62 D60 D61 D59 1 -0.21342 -0.17959 -0.16203 -0.14378 -0.14275 En-DIIS/RFO-DIIS IScMMF= 0 using points: 25 24 23 22 21 RFO step: Lambda=-1.23400503D-11. DidBck=T Rises=F RFO-DIIS coefs: 0.24294 0.18516 0.22644 0.20313 0.14233 Iteration 1 RMS(Cart)= 0.00000784 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27539 0.00000 0.00000 0.00000 0.00000 3.27539 R2 3.24657 0.00000 0.00000 0.00000 0.00000 3.24657 R3 2.55986 0.00000 0.00000 0.00000 0.00000 2.55986 R4 2.54146 0.00000 0.00000 0.00000 0.00000 2.54146 R5 2.65407 0.00000 0.00000 0.00000 0.00000 2.65406 R6 1.84110 0.00000 0.00000 0.00000 0.00000 1.84110 R7 2.55559 0.00000 0.00000 0.00000 0.00000 2.55558 R8 2.54013 0.00000 0.00000 0.00000 0.00000 2.54013 R9 2.73568 0.00000 0.00000 0.00000 0.00000 2.73568 R10 2.49454 0.00000 0.00000 0.00000 0.00000 2.49454 R11 2.56897 0.00000 0.00000 0.00000 0.00000 2.56897 R12 2.49730 0.00000 0.00000 0.00000 0.00000 2.49730 R13 2.46222 0.00000 0.00000 0.00000 0.00000 2.46222 R14 2.60716 0.00000 0.00000 0.00000 0.00000 2.60716 R15 2.19181 0.00000 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0.01590 D89 3.13798 0.00000 0.00000 0.00000 0.00000 3.13798 D90 0.00040 0.00000 0.00000 0.00000 0.00000 0.00040 D91 0.00603 0.00000 0.00000 0.00000 0.00000 0.00603 D92 -3.13155 0.00000 0.00000 0.00000 0.00000 -3.13155 D93 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D94 0.00317 0.00000 0.00000 0.00000 0.00000 0.00317 D95 -0.00401 0.00000 0.00000 0.00000 0.00000 -0.00402 D96 3.14074 0.00000 0.00000 0.00000 0.00000 3.14074 D97 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 D98 -3.13507 0.00000 0.00000 0.00000 0.00000 -3.13507 D99 3.13840 0.00000 0.00000 0.00000 0.00000 3.13841 D100 0.00335 0.00000 0.00000 0.00000 0.00000 0.00335 D101 -3.10965 0.00000 0.00000 0.00000 0.00000 -3.10965 D102 0.02720 0.00000 0.00000 0.00000 0.00000 0.02720 D103 0.00176 0.00000 0.00000 0.00000 0.00000 0.00176 D104 3.13861 0.00000 0.00000 0.00000 0.00000 3.13861 D105 -0.02215 0.00000 0.00000 0.00000 0.00000 -0.02215 D106 3.10872 0.00000 0.00000 0.00000 0.00000 3.10872 D107 -3.13280 0.00000 0.00000 0.00000 0.00000 -3.13280 D108 -0.00193 0.00000 0.00000 0.00000 0.00000 -0.00194 D109 3.13917 0.00000 0.00000 0.00000 0.00000 3.13917 D110 -0.00043 0.00000 0.00000 0.00000 0.00000 -0.00043 D111 0.00235 0.00000 0.00000 0.00000 0.00000 0.00235 D112 -3.13725 0.00000 0.00000 0.00000 0.00000 -3.13725 D113 -3.14042 0.00000 0.00000 0.00000 0.00000 -3.14042 D114 0.00062 0.00000 0.00000 0.00000 0.00000 0.00062 D115 -0.00083 0.00000 0.00000 0.00000 0.00000 -0.00083 D116 3.14022 0.00000 0.00000 0.00000 0.00000 3.14022 D117 0.00069 0.00000 0.00000 0.00000 0.00000 0.00069 D118 3.14116 0.00000 0.00000 0.00000 0.00000 3.14116 D119 -3.14035 0.00000 0.00000 0.00000 0.00000 -3.14035 D120 0.00012 0.00000 0.00000 0.00000 0.00000 0.00012 D121 3.13176 0.00000 0.00000 0.00000 0.00000 3.13176 D122 0.00071 0.00000 0.00000 0.00000 0.00000 0.00072 D123 -0.00873 0.00000 0.00000 0.00000 0.00000 -0.00873 D124 -3.13978 0.00000 0.00000 0.00000 0.00000 -3.13978 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000036 0.000006 NO RMS Displacement 0.000008 0.000004 NO Predicted change in Energy=-1.596182D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992897 7.927706 6.677249 2 9 0 -2.007023 10.812329 2.835651 3 9 0 2.412044 9.469461 -0.000105 4 8 0 1.072987 8.393432 4.471213 5 7 0 1.117245 11.169702 5.084432 6 7 0 2.151768 10.906555 5.914724 7 7 0 2.699627 12.550880 4.462366 8 7 0 -0.511387 7.358176 6.486224 9 7 0 3.789794 4.281866 11.978584 10 6 0 3.071502 11.759345 5.503162 11 6 0 1.464044 12.145332 4.227290 12 6 0 -0.104889 10.396138 5.145312 13 6 0 -0.064482 9.169021 4.193431 14 6 0 -1.365196 8.319440 4.372159 15 6 0 -1.373753 7.104236 3.433534 16 6 0 -1.499384 7.859306 5.800358 17 6 0 -2.209260 7.235675 8.040543 18 6 0 -0.890947 7.007103 7.765330 19 6 0 2.997851 4.744226 11.268428 20 6 0 0.109684 6.428972 8.681395 21 6 0 -0.108380 6.398475 10.064223 22 6 0 0.832840 5.843627 10.916361 23 6 0 2.017512 5.316160 10.389617 24 6 0 2.251266 5.348885 9.010527 25 6 0 1.300585 5.902561 8.167333 26 6 0 0.062460 9.652385 2.751355 27 6 0 1.187988 9.325465 1.997136 28 6 0 1.313265 9.799690 0.701569 29 6 0 0.352944 10.600274 0.105806 30 6 0 -0.775599 10.932578 0.846860 31 6 0 -0.899267 10.457742 2.141291 32 1 0 4.042583 11.816676 5.974249 33 1 0 0.794565 12.524732 3.468815 34 1 0 0.904680 7.946523 5.320414 35 1 0 -2.219798 8.957027 4.135840 36 1 0 -2.757774 7.022067 8.945765 37 1 0 -1.011542 6.825622 10.485842 38 1 0 0.658265 5.825490 11.985918 39 1 0 3.169972 4.940366 8.605423 40 1 0 1.475393 5.924212 7.098177 41 1 0 1.961301 8.705449 2.430147 42 1 0 0.485447 10.953812 -0.909424 43 1 0 -1.558929 11.555849 0.432548 44 1 0 -0.946222 11.045160 4.900706 45 1 0 -0.210282 10.061436 6.177617 46 1 0 -0.494575 6.482324 3.614663 47 1 0 -2.270357 6.502874 3.599938 48 1 0 -1.365029 7.426644 2.389961 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.904169 0.000000 3 F 8.727970 5.419683 0.000000 4 O 4.649184 4.244124 4.789947 0.000000 5 N 5.471826 3.865977 5.515419 2.843532 0.000000 6 N 5.993544 5.175434 6.092469 3.092455 1.352357 7 N 7.660567 5.274592 5.430607 4.464349 2.190560 8 N 2.553184 5.243547 7.421350 2.764465 4.375522 9 N 9.348861 12.642913 13.126246 8.980348 10.105154 10 C 7.268898 5.814110 5.997033 4.048252 2.083779 11 C 6.607193 3.970121 5.092136 3.780102 1.344178 12 C 4.096411 3.020904 5.802500 2.419222 1.447660 13 C 4.035571 2.884007 4.879466 1.404470 2.488592 14 C 2.848913 2.997882 5.891247 2.441316 3.846276 15 C 3.717717 3.808996 5.631734 2.953868 5.045647 16 C 1.733262 4.215155 7.178945 2.944319 4.279956 17 C 1.718012 6.318564 9.539302 4.985345 5.939764 18 C 2.539611 6.326698 8.790616 4.078008 5.342965 19 C 8.191614 11.531798 12.233187 7.951349 9.114013 20 C 3.986078 7.607035 9.482293 4.744754 6.035548 21 C 4.704315 8.679816 10.820083 6.054523 7.004647 22 C 6.078628 9.902055 11.610762 6.935352 7.903123 23 C 6.760625 10.171881 11.196066 6.737154 7.951065 24 C 6.292516 9.279620 9.909414 5.591331 7.112113 25 C 4.975495 7.966989 8.981378 4.462907 6.105790 26 C 5.265204 2.373886 3.622780 2.358821 2.976251 27 C 6.429385 3.622425 2.346917 2.646312 3.596889 28 C 7.599745 4.074808 1.344884 4.030572 4.596177 29 C 7.843541 3.614757 2.351563 4.944228 5.069036 30 C 6.923807 2.342254 3.608203 4.795880 4.647160 31 C 5.599936 1.354619 4.065348 3.685064 3.638033 32 H 8.069466 6.888922 6.622762 4.774538 3.125372 33 H 6.765469 3.343967 4.897379 4.260276 2.133177 34 H 4.127041 4.781726 5.735801 0.974268 3.238789 35 H 2.848851 2.275501 6.230777 3.357461 4.114804 36 H 2.453901 7.229329 10.618161 6.047891 6.865023 37 H 4.432351 8.683906 11.343099 6.555841 7.251068 38 H 6.777334 10.756379 12.649862 7.952176 8.740810 39 H 7.114985 9.724788 9.754090 5.780372 7.444172 40 H 4.914955 7.361388 7.989475 3.627660 5.630152 41 H 6.571670 4.511206 2.587085 2.247756 3.718899 42 H 8.877714 4.500890 2.596523 5.987653 6.030927 43 H 7.363150 2.555096 4.506531 5.765298 5.380616 44 H 4.130799 2.333230 6.146440 3.360555 2.075370 45 H 3.541947 3.867926 6.737305 2.709397 2.045882 46 H 4.208346 4.652237 5.517062 2.615963 5.170078 47 H 3.467283 4.384619 6.609526 3.938436 5.954734 48 H 4.613227 3.474717 4.914448 3.348165 5.237589 6 7 8 9 10 6 N 0.000000 7 N 2.261260 0.000000 8 N 4.473254 6.432013 0.000000 9 N 9.129076 11.227582 7.624294 0.000000 10 C 1.320054 1.359440 5.759669 9.917647 0.000000 11 C 2.203399 1.321513 5.649953 11.283872 2.088243 12 C 2.438241 3.602033 3.345520 9.962253 3.475032 13 C 3.300552 4.376026 2.955636 9.967363 4.273122 14 C 4.630519 5.868221 2.474326 10.036614 5.726814 15 C 5.748324 6.878725 3.182307 10.375252 6.761190 16 C 4.757071 6.436831 1.302951 8.885041 6.015948 17 C 6.083834 8.071674 2.305143 7.760270 7.401914 18 C 5.280964 7.384799 1.379648 6.862052 6.588035 19 C 8.206845 10.361239 6.482049 1.159858 9.080507 20 C 5.645647 7.873104 2.463316 5.387460 6.876511 21 C 6.530651 8.781674 3.726327 4.831208 7.723590 22 C 7.238037 9.493481 4.871028 3.508702 8.325265 23 C 7.162068 9.377567 5.079531 2.595296 8.154935 24 C 6.362515 8.529685 4.247542 3.509268 7.353121 25 C 5.553262 7.738491 2.868481 4.832024 6.673520 26 C 3.993126 4.275920 4.420627 11.308283 4.589777 27 C 4.333152 4.331941 5.187486 11.482012 4.665149 28 C 5.394926 4.861548 6.538546 12.796510 5.476034 29 C 6.088768 5.318967 7.208883 13.881537 6.153492 30 C 5.852640 5.269534 6.681959 13.747366 6.096300 31 C 4.873299 4.766619 5.351281 12.526016 5.363147 32 H 2.099296 2.151366 6.393668 9.637910 1.080837 33 H 3.231558 2.148742 6.124016 12.220164 3.147829 34 H 3.266530 5.015794 1.926269 8.129257 4.389319 35 H 5.106435 6.101077 3.316519 10.930735 6.141694 36 H 6.955578 8.969497 3.347919 7.718635 8.262794 37 H 6.896062 9.101297 4.065797 5.634874 8.114182 38 H 8.056498 10.295720 5.827850 3.491318 9.113751 39 H 6.623595 8.677907 4.887659 3.492280 7.492142 40 H 5.165442 7.235951 2.525477 5.645541 6.256230 41 H 4.125945 4.411619 4.937722 10.681017 4.472388 42 H 7.024802 6.025724 8.283591 14.884029 6.961165 43 H 6.651699 5.946833 7.440752 14.657101 6.869747 44 H 3.262666 3.968823 4.036929 10.875125 4.124939 45 H 2.522424 4.196068 2.737429 9.113466 3.756047 46 H 5.645107 6.910059 3.002210 9.651581 6.643063 47 H 6.656262 7.875462 3.486569 10.576389 7.732283 48 H 6.074668 6.861056 4.184826 11.331528 6.938813 11 12 13 14 15 11 C 0.000000 12 C 2.522696 0.000000 13 C 3.346037 1.553553 0.000000 14 C 4.760571 2.549278 1.563837 0.000000 15 C 5.839160 3.921329 2.560267 1.535516 0.000000 16 C 5.443020 2.968033 2.521212 1.506480 2.487523 17 C 7.220719 4.774858 4.810215 3.917146 4.684003 18 C 6.668216 4.355220 4.256218 3.668889 4.359700 19 C 10.329887 8.891774 8.888885 8.909369 9.277183 20 C 7.372253 5.318678 5.261180 4.931394 5.495144 21 C 8.340783 6.338533 6.491845 6.137530 6.787142 22 C 9.211600 7.410107 7.553887 7.334002 7.902587 23 C 9.215107 7.603519 7.587619 7.528094 7.942605 24 C 8.348100 6.779832 6.569668 6.589192 6.879307 25 C 7.383958 5.594658 5.322129 5.229821 5.568209 26 C 3.218323 2.512411 1.526217 2.538100 3.003521 27 C 3.605751 3.567756 2.533154 3.629266 3.682338 28 C 4.237390 4.702528 3.806446 4.778967 4.684995 29 C 4.539645 5.064376 4.351024 5.133807 5.126162 30 C 4.232502 4.383413 3.849072 4.427623 4.658849 31 C 3.575554 3.107889 2.562995 3.125092 3.625057 32 H 3.131892 4.461680 5.200902 6.636372 7.615709 33 H 1.080477 2.854920 3.538902 4.813011 5.838204 34 H 4.374677 2.655278 1.924543 2.488090 3.075877 35 H 4.872816 2.750075 2.166481 1.092112 2.154498 36 H 8.144667 5.732852 5.869234 4.953819 5.683920 37 H 8.578887 6.487824 6.781067 6.303465 7.067097 38 H 10.039222 8.262391 8.510253 8.263383 8.882992 39 H 8.601731 7.243102 6.914397 7.064447 7.216384 40 H 6.851602 5.129239 4.619258 4.608387 4.789539 41 H 3.912772 3.807847 2.725412 3.871176 3.833178 42 H 5.363133 6.108954 5.433878 6.185460 6.094025 43 H 4.887322 5.066488 4.698357 5.102196 5.371877 44 H 2.733725 1.090368 2.190343 2.807926 4.226850 45 H 3.309043 1.090315 2.180517 2.761893 4.198653 46 H 6.023384 4.220508 2.781779 2.169511 1.092032 47 H 6.795340 4.715394 3.510905 2.171532 1.092348 48 H 5.800469 4.242383 2.824854 2.173981 1.092277 16 17 18 19 20 16 C 0.000000 17 C 2.431310 0.000000 18 C 2.226558 1.365993 0.000000 19 C 7.734897 6.613665 5.702198 0.000000 20 C 3.596572 2.537511 1.474677 4.227602 0.000000 21 C 4.716934 3.034778 2.503547 3.719586 1.400249 22 C 5.972915 4.411631 3.775462 2.453550 2.420879 23 C 6.316443 5.202719 4.266767 1.435438 2.792164 24 C 5.538482 4.939346 3.764798 2.453797 2.421010 25 C 4.155869 3.756631 2.486851 3.720114 1.399862 26 C 3.866641 6.243133 5.748604 10.259000 6.749666 27 C 4.882222 7.240945 6.555061 10.498581 7.364219 28 C 6.137894 8.534805 7.909097 11.834444 8.745740 29 C 6.585738 8.991411 8.551400 12.879944 9.539374 30 C 5.874181 8.214107 7.955368 12.694239 9.079985 31 C 4.527779 6.848282 6.598241 11.451481 7.747382 32 H 6.812079 8.021264 7.118966 8.896030 7.198867 33 H 5.697762 7.609059 7.193415 11.234977 8.049741 34 H 2.453055 4.195358 3.175594 7.072124 3.772422 35 H 2.120050 4.267303 4.329116 9.790065 5.699090 36 H 3.489713 1.079779 2.208777 6.611395 2.940063 37 H 4.822888 2.753571 2.729224 4.584745 2.161136 38 H 6.859519 5.077135 4.648616 2.675367 3.403675 39 H 6.179926 5.875684 4.633381 2.675760 3.403980 40 H 3.778653 4.023015 2.686505 4.593609 2.150935 41 H 4.904144 7.143554 6.283620 9.740685 6.905718 42 H 7.650928 10.059219 9.629243 13.898604 10.611276 43 H 6.517772 8.773165 8.654881 13.585975 9.854572 44 H 3.356341 5.095686 4.951265 9.788021 6.059516 45 H 2.579435 3.930818 3.509001 8.030019 4.423356 46 H 2.771820 4.805840 4.202444 8.590585 5.102915 47 H 2.697434 4.501078 4.416730 9.468505 5.611707 48 H 3.440357 5.716492 5.412519 10.249745 6.538522 21 22 23 24 25 21 C 0.000000 22 C 1.385601 0.000000 23 C 2.407635 1.399689 0.000000 24 C 2.789238 2.426707 1.399143 0.000000 25 C 2.414396 2.789160 2.407571 1.386120 0.000000 26 C 8.005945 9.042535 8.998229 7.904949 6.702757 27 C 8.679040 9.581331 9.337900 8.132122 7.056931 28 C 10.062238 10.964635 10.698424 9.472502 8.421722 29 C 10.818410 11.820494 11.681156 10.510698 9.378419 30 C 10.293835 11.396461 11.419712 10.343355 9.121454 31 C 8.937337 10.064397 10.147824 9.122099 7.867795 32 H 7.957090 8.390723 8.114992 7.366147 6.877858 33 H 9.046863 10.005227 10.067602 9.182882 8.135433 34 H 5.091804 5.978457 5.818421 4.709348 3.526963 35 H 6.793379 8.061472 8.385728 7.534699 6.162450 36 H 2.942635 4.261980 5.272398 5.281497 4.281299 37 H 1.084398 2.133402 3.385691 3.873400 3.401979 38 H 2.146850 1.083862 2.157579 3.408483 3.872997 39 H 3.873212 3.408592 2.157019 1.083982 2.147638 40 H 3.395687 3.872712 3.390752 2.142444 1.083569 41 H 8.239225 9.026587 8.651220 7.392700 6.419348 42 H 11.896413 12.887352 12.720010 11.529907 10.419553 43 H 11.021422 12.176221 12.282828 11.252809 9.998168 44 H 6.996825 8.149178 8.469551 7.717649 6.493482 45 H 5.341664 6.429130 6.724705 6.024346 4.851590 46 H 6.461656 7.448809 7.319188 6.159519 4.928035 47 H 6.817039 7.974614 8.117502 7.145015 5.828644 48 H 7.844144 8.946288 8.938133 7.824741 6.542657 26 27 28 29 30 26 C 0.000000 27 C 1.393749 0.000000 28 C 2.405792 1.385308 0.000000 29 C 2.825208 2.428902 1.384949 0.000000 30 C 2.443018 2.785968 2.380735 1.390394 0.000000 31 C 1.394882 2.378963 2.720502 2.394065 1.384310 32 H 5.559909 5.492929 6.270452 7.037876 7.091306 33 H 3.049771 3.543434 3.918233 3.899794 3.446014 34 H 3.196774 3.609144 4.993486 5.876984 5.634939 35 H 2.758445 4.040148 4.998682 5.055732 4.099499 36 H 7.296781 8.316136 9.604963 10.031201 9.209417 37 H 8.304598 9.118403 10.487221 11.129014 10.480110 38 H 10.013853 10.597461 11.981645 12.807374 12.337622 39 H 8.132027 8.174767 9.462098 10.593096 10.567376 40 H 5.898348 6.137731 7.480790 8.486383 8.320436 41 H 2.146034 1.081634 2.145996 3.402901 3.867496 42 H 3.908187 3.404874 2.147691 1.083161 2.162226 43 H 3.410123 3.868862 3.377271 2.162207 1.083386 44 H 2.752630 3.992859 4.928411 4.987667 4.058996 45 H 3.461355 4.469142 5.690062 6.121638 5.430970 46 H 3.332398 3.678432 4.770673 5.476119 5.248282 47 H 4.010180 4.743010 5.666735 5.989937 5.425497 48 H 2.668755 3.205889 3.956674 4.270915 3.875585 31 32 33 34 35 31 C 0.000000 32 H 6.400011 0.000000 33 H 2.983929 4.162711 0.000000 34 H 4.434779 5.025139 4.939690 0.000000 35 H 2.823857 7.125640 4.718031 3.490945 0.000000 36 H 7.845940 8.835329 8.537881 5.235585 5.212377 37 H 9.101451 8.414824 9.218488 5.622274 6.806269 38 H 10.990920 9.137181 10.836948 6.999174 8.928241 39 H 9.422587 7.414052 9.463081 4.995980 8.072197 40 H 7.124789 6.524938 7.563244 2.752435 5.623864 41 H 3.367020 5.154816 4.126382 3.169553 4.522640 42 H 3.386795 7.796326 4.661793 6.930398 6.063017 43 H 2.135601 7.883870 3.961891 6.556510 4.572197 44 H 2.821637 5.160999 2.696254 3.633668 2.562677 45 H 4.113840 4.605332 3.796729 2.539841 3.070297 46 H 4.258938 7.389774 6.180117 2.647902 3.061401 47 H 4.432665 8.586446 6.758232 3.889090 2.512492 48 H 3.076739 7.833375 5.640768 3.742915 2.474024 36 37 38 39 40 36 H 0.000000 37 H 2.336611 0.000000 38 H 4.726906 2.457387 0.000000 39 H 6.291858 4.957341 4.303470 0.000000 40 H 4.747480 4.298100 4.956557 2.472113 0.000000 41 H 8.219290 8.790095 10.065030 7.332856 5.455446 42 H 11.095127 12.212084 13.878738 11.571539 9.507814 43 H 9.719427 11.124000 13.085614 11.529223 9.238671 44 H 5.985775 7.000179 8.945365 8.242359 6.075953 45 H 4.836334 5.447321 7.241130 6.598918 4.561310 46 H 5.816703 6.899145 8.475752 6.380770 4.040684 47 H 5.393051 7.007456 8.908441 7.556023 5.157825 48 H 6.714312 8.125852 9.936790 8.085777 5.700228 41 42 43 44 45 41 H 0.000000 42 H 4.287891 0.000000 43 H 4.950474 2.518493 0.000000 44 H 4.475668 5.984616 4.538793 0.000000 45 H 4.538503 7.176804 6.087522 1.771954 0.000000 46 H 3.518052 6.435993 6.082709 4.762076 4.411304 47 H 4.911891 6.909388 6.005917 4.906902 4.853009 48 H 3.563907 5.172147 4.573772 4.424127 4.756249 46 47 48 46 H 0.000000 47 H 1.775962 0.000000 48 H 1.774634 1.771162 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2319121 0.0729731 0.0655470 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.4766451770 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4341889715 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-13308.chk" B after Tr= -0.000002 0.000001 -0.000001 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 8.22D-15 for 903. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 1639 136. Iteration 1 A^-1*A deviation from unit magnitude is 7.99D-15 for 903. Iteration 1 A^-1*A deviation from orthogonality is 2.12D-15 for 3667 3569. Error on total polarization charges = 0.01037 SCF Done: E(RwB97XD) = -1794.99735037 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 0.000000065 0.000001856 0.000001298 2 9 0.000000377 0.000001848 0.000001241 3 9 -0.000001481 -0.000000561 -0.000000726 4 8 -0.000000427 -0.000000100 -0.000000518 5 7 0.000001252 -0.000000354 0.000000155 6 7 0.000001433 -0.000000924 -0.000000326 7 7 0.000002457 -0.000001372 -0.000000448 8 7 -0.000000222 0.000000538 -0.000000023 9 7 0.000000081 -0.000003146 -0.000001876 10 6 0.000002215 -0.000001790 -0.000000709 11 6 0.000001665 -0.000000773 0.000000084 12 6 0.000001409 0.000000282 0.000000330 13 6 -0.000000340 0.000000320 0.000000158 14 6 -0.000000479 0.000001266 0.000000534 15 6 -0.000001618 0.000001126 0.000000481 16 6 -0.000000211 0.000001078 0.000000616 17 6 0.000000321 0.000001246 0.000000644 18 6 -0.000000059 0.000000340 0.000000540 19 6 -0.000000410 -0.000002389 -0.000001806 20 6 0.000000018 -0.000000341 -0.000000280 21 6 0.000000537 -0.000000423 -0.000000303 22 6 0.000000713 -0.000001238 -0.000000633 23 6 -0.000000014 -0.000001793 -0.000000998 24 6 -0.000000538 -0.000001743 -0.000001004 25 6 -0.000000818 -0.000000817 -0.000000606 26 6 -0.000000462 0.000000519 0.000000248 27 6 -0.000000968 0.000000014 -0.000000103 28 6 -0.000001194 0.000000138 -0.000000254 29 6 -0.000000752 0.000000655 0.000000421 30 6 -0.000000402 0.000001335 0.000000743 31 6 0.000000030 0.000001269 0.000000893 32 1 0.000002270 -0.000002432 -0.000000973 33 1 0.000001691 -0.000000014 0.000000387 34 1 -0.000000416 -0.000000514 -0.000000021 35 1 -0.000000153 0.000001930 0.000001062 36 1 0.000000347 0.000001470 0.000000977 37 1 0.000000867 0.000000129 0.000000269 38 1 0.000000889 -0.000001167 -0.000000595 39 1 -0.000001081 -0.000002162 -0.000001576 40 1 -0.000000997 -0.000000909 -0.000000865 41 1 -0.000001057 -0.000000632 -0.000000623 42 1 -0.000000973 0.000000791 0.000000236 43 1 -0.000000065 0.000001887 0.000001170 44 1 0.000001357 0.000001042 0.000000892 45 1 0.000001244 0.000000167 0.000000444 46 1 -0.000002111 0.000000837 0.000000028 47 1 -0.000002062 0.000001912 0.000000798 48 1 -0.000001930 0.000001599 0.000000616 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003146 RMS 0.000001083 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000000431 RMS 0.000000116 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= 1.35D-10 DEPred=-1.60D-11 R=-8.46D+00 Trust test=-8.46D+00 RLast= 4.01D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 -1 0 0 0 -1 0 0 0 0 0 0 -1 0 1 -1 1 ITU= 1 1 0 -1 0 0 Eigenvalues --- 0.00002 0.00231 0.00305 0.00522 0.00756 Eigenvalues --- 0.00950 0.00997 0.01198 0.01491 0.01825 Eigenvalues --- 0.01869 0.01973 0.02059 0.02110 0.02125 Eigenvalues --- 0.02153 0.02166 0.02176 0.02186 0.02205 Eigenvalues --- 0.02213 0.02223 0.02229 0.02243 0.02246 Eigenvalues --- 0.02262 0.02282 0.02319 0.02469 0.02530 Eigenvalues --- 0.02690 0.03041 0.03520 0.03745 0.04272 Eigenvalues --- 0.04615 0.05037 0.05215 0.05489 0.05583 Eigenvalues --- 0.05642 0.06131 0.06458 0.06788 0.06924 Eigenvalues --- 0.08270 0.08434 0.08508 0.09469 0.11111 Eigenvalues --- 0.13958 0.14696 0.15813 0.15881 0.15983 Eigenvalues --- 0.15997 0.15998 0.16002 0.16003 0.16007 Eigenvalues --- 0.16026 0.16051 0.16122 0.17304 0.18317 Eigenvalues --- 0.19229 0.19969 0.21294 0.21913 0.22038 Eigenvalues --- 0.22468 0.22945 0.23085 0.23628 0.23986 Eigenvalues --- 0.24175 0.24681 0.24906 0.24996 0.25010 Eigenvalues --- 0.25587 0.25874 0.26062 0.26759 0.27492 Eigenvalues --- 0.27572 0.29152 0.30034 0.30109 0.30930 Eigenvalues --- 0.32686 0.33038 0.33934 0.34544 0.34561 Eigenvalues --- 0.34632 0.34754 0.35078 0.35207 0.35312 Eigenvalues --- 0.35403 0.35502 0.35565 0.35589 0.35624 Eigenvalues --- 0.35855 0.35929 0.36047 0.36124 0.36948 Eigenvalues --- 0.38411 0.40042 0.40826 0.41954 0.42569 Eigenvalues --- 0.43074 0.43674 0.45274 0.45866 0.46094 Eigenvalues --- 0.46883 0.46916 0.47095 0.47152 0.47698 Eigenvalues --- 0.47969 0.48383 0.50292 0.51374 0.52533 Eigenvalues --- 0.52881 0.53341 0.54037 0.55949 0.59626 Eigenvalues --- 0.63289 0.67392 1.27727 Eigenvalue 1 is 2.15D-05 Eigenvector: D73 D63 D65 D75 D64 1 -0.30026 0.28973 0.28847 -0.27807 0.26870 D66 D74 D67 D76 D68 1 0.26744 -0.26537 0.24587 -0.24318 0.22484 En-DIIS/RFO-DIIS IScMMF= 0 using points: 26 25 24 23 22 RFO step: Lambda=-7.77283024D-12. DidBck=T Rises=F RFO-DIIS coefs: 0.24915 0.25314 0.39606 0.40507 -0.30342 Iteration 1 RMS(Cart)= 0.00000849 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27539 0.00000 0.00000 0.00000 0.00000 3.27539 R2 3.24657 0.00000 0.00000 0.00000 0.00000 3.24657 R3 2.55986 0.00000 0.00000 0.00000 0.00000 2.55986 R4 2.54146 0.00000 0.00000 0.00000 0.00000 2.54146 R5 2.65406 0.00000 0.00000 0.00000 0.00000 2.65406 R6 1.84110 0.00000 0.00000 0.00000 0.00000 1.84110 R7 2.55558 0.00000 0.00000 0.00000 0.00000 2.55558 R8 2.54013 0.00000 0.00000 0.00000 0.00000 2.54013 R9 2.73568 0.00000 0.00000 0.00000 0.00000 2.73568 R10 2.49454 0.00000 0.00000 0.00000 0.00000 2.49454 R11 2.56897 0.00000 0.00000 0.00000 0.00000 2.56897 R12 2.49730 0.00000 0.00000 0.00000 0.00000 2.49730 R13 2.46222 0.00000 0.00000 0.00000 0.00000 2.46222 R14 2.60716 0.00000 0.00000 0.00000 0.00000 2.60716 R15 2.19181 0.00000 0.00000 0.00000 0.00000 2.19182 R16 2.04249 0.00000 0.00000 0.00000 0.00000 2.04249 R17 2.04181 0.00000 0.00000 0.00000 0.00000 2.04181 R18 2.93579 0.00000 0.00000 0.00000 0.00000 2.93579 R19 2.06050 0.00000 0.00000 0.00000 0.00000 2.06050 R20 2.06040 0.00000 0.00000 0.00000 0.00000 2.06040 R21 2.95522 0.00000 0.00000 0.00000 0.00000 2.95522 R22 2.88413 0.00000 0.00000 0.00000 0.00000 2.88413 R23 2.90171 0.00000 0.00000 0.00000 0.00000 2.90171 R24 2.84683 0.00000 0.00000 0.00000 0.00000 2.84683 R25 2.06379 0.00000 0.00000 0.00000 0.00000 2.06379 R26 2.06364 0.00000 0.00000 0.00000 0.00000 2.06364 R27 2.06424 0.00000 0.00000 0.00000 0.00000 2.06424 R28 2.06410 0.00000 0.00000 0.00000 0.00000 2.06410 R29 2.58135 0.00000 0.00000 0.00000 0.00000 2.58135 R30 2.04049 0.00000 0.00000 0.00000 0.00000 2.04049 R31 2.78674 0.00000 0.00000 0.00000 0.00000 2.78674 R32 2.71258 0.00000 0.00000 0.00000 0.00000 2.71258 R33 2.64609 0.00000 0.00000 0.00000 0.00000 2.64609 R34 2.64536 0.00000 0.00000 0.00000 0.00000 2.64535 R35 2.61841 0.00000 0.00000 0.00000 0.00000 2.61841 R36 2.04922 0.00000 0.00000 0.00000 0.00000 2.04922 R37 2.64503 0.00000 0.00000 0.00000 0.00000 2.64503 R38 2.04820 0.00000 0.00000 0.00000 0.00000 2.04820 R39 2.64400 0.00000 0.00000 0.00000 0.00000 2.64400 R40 2.61939 0.00000 0.00000 0.00000 0.00000 2.61939 R41 2.04843 0.00000 0.00000 0.00000 0.00000 2.04843 R42 2.04765 0.00000 0.00000 0.00000 0.00000 2.04765 R43 2.63380 0.00000 0.00000 0.00000 0.00000 2.63380 R44 2.63595 0.00000 0.00000 0.00000 0.00000 2.63595 R45 2.61785 0.00000 0.00000 0.00000 0.00000 2.61785 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61717 0.00000 0.00000 0.00000 0.00000 2.61717 R48 2.62746 0.00000 0.00000 0.00000 0.00000 2.62746 R49 2.04688 0.00000 0.00000 0.00000 0.00000 2.04688 R50 2.61597 0.00000 0.00000 0.00000 0.00000 2.61597 R51 2.04730 0.00000 0.00000 0.00000 0.00000 2.04730 A1 1.56333 0.00000 0.00000 0.00000 0.00000 1.56333 A2 1.86063 0.00000 0.00000 0.00000 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0.00000 0.00000 0.01590 D89 3.13798 0.00000 0.00000 0.00000 0.00000 3.13798 D90 0.00040 0.00000 0.00000 0.00000 0.00000 0.00040 D91 0.00603 0.00000 0.00000 0.00000 0.00000 0.00603 D92 -3.13155 0.00000 0.00000 0.00000 0.00000 -3.13155 D93 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D94 0.00317 0.00000 0.00000 0.00000 0.00000 0.00317 D95 -0.00402 0.00000 0.00000 0.00000 0.00000 -0.00402 D96 3.14074 0.00000 0.00000 0.00000 0.00000 3.14074 D97 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 D98 -3.13507 0.00000 0.00000 0.00000 0.00000 -3.13507 D99 3.13841 0.00000 0.00000 0.00000 0.00000 3.13841 D100 0.00335 0.00000 0.00000 0.00000 0.00000 0.00335 D101 -3.10965 0.00000 0.00000 0.00000 0.00000 -3.10965 D102 0.02720 0.00000 0.00000 0.00000 0.00000 0.02720 D103 0.00176 0.00000 0.00000 0.00000 0.00000 0.00176 D104 3.13861 0.00000 0.00000 0.00000 0.00000 3.13861 D105 -0.02215 0.00000 0.00000 0.00000 0.00000 -0.02214 D106 3.10872 0.00000 0.00000 0.00000 0.00000 3.10872 D107 -3.13280 0.00000 0.00000 0.00000 0.00000 -3.13280 D108 -0.00194 0.00000 0.00000 0.00000 0.00000 -0.00194 D109 3.13917 0.00000 0.00000 0.00000 0.00000 3.13917 D110 -0.00043 0.00000 0.00000 0.00000 0.00000 -0.00043 D111 0.00235 0.00000 0.00000 0.00000 0.00000 0.00235 D112 -3.13725 0.00000 0.00000 0.00000 0.00000 -3.13725 D113 -3.14042 0.00000 0.00000 0.00000 0.00000 -3.14042 D114 0.00062 0.00000 0.00000 0.00000 0.00000 0.00062 D115 -0.00083 0.00000 0.00000 0.00000 0.00000 -0.00083 D116 3.14022 0.00000 0.00000 0.00000 0.00000 3.14022 D117 0.00069 0.00000 0.00000 0.00000 0.00000 0.00069 D118 3.14116 0.00000 0.00000 0.00000 0.00000 3.14116 D119 -3.14035 0.00000 0.00000 0.00000 0.00000 -3.14035 D120 0.00012 0.00000 0.00000 0.00000 0.00000 0.00012 D121 3.13176 0.00000 0.00000 0.00000 0.00000 3.13176 D122 0.00072 0.00000 0.00000 0.00000 0.00000 0.00071 D123 -0.00873 0.00000 0.00000 0.00000 0.00000 -0.00873 D124 -3.13978 0.00000 0.00000 0.00000 0.00000 -3.13978 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000051 0.000006 NO RMS Displacement 0.000008 0.000004 NO Predicted change in Energy=-1.404058D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992896 7.927714 6.677253 2 9 0 -2.007021 10.812334 2.835652 3 9 0 2.412041 9.469452 -0.000106 4 8 0 1.072988 8.393435 4.471214 5 7 0 1.117244 11.169704 5.084433 6 7 0 2.151765 10.906558 5.914729 7 7 0 2.699632 12.550875 4.462365 8 7 0 -0.511388 7.358176 6.486224 9 7 0 3.789795 4.281865 11.978581 10 6 0 3.071502 11.759344 5.503166 11 6 0 1.464048 12.145329 4.227287 12 6 0 -0.104889 10.396141 5.145313 13 6 0 -0.064482 9.169022 4.193432 14 6 0 -1.365196 8.319441 4.372160 15 6 0 -1.373753 7.104236 3.433536 16 6 0 -1.499385 7.859308 5.800359 17 6 0 -2.209258 7.235682 8.040546 18 6 0 -0.890947 7.007106 7.765331 19 6 0 2.997852 4.744225 11.268425 20 6 0 0.109684 6.428973 8.681394 21 6 0 -0.108386 6.398462 10.064221 22 6 0 0.832834 5.843612 10.916358 23 6 0 2.017512 5.316159 10.389615 24 6 0 2.251273 5.348899 9.010526 25 6 0 1.300591 5.902576 8.167333 26 6 0 0.062459 9.652385 2.751355 27 6 0 1.187986 9.325462 1.997136 28 6 0 1.313263 9.799684 0.701567 29 6 0 0.352942 10.600268 0.105804 30 6 0 -0.775600 10.932575 0.846859 31 6 0 -0.899267 10.457743 2.141291 32 1 0 4.042581 11.816675 5.974256 33 1 0 0.794570 12.524727 3.468810 34 1 0 0.904678 7.946522 5.320414 35 1 0 -2.219796 8.957030 4.135839 36 1 0 -2.757773 7.022076 8.945768 37 1 0 -1.011554 6.825598 10.485840 38 1 0 0.658254 5.825463 11.985914 39 1 0 3.169983 4.940392 8.605423 40 1 0 1.475403 5.924238 7.098178 41 1 0 1.961298 8.705444 2.430147 42 1 0 0.485446 10.953803 -0.909426 43 1 0 -1.558928 11.555846 0.432546 44 1 0 -0.946223 11.045162 4.900708 45 1 0 -0.210282 10.061437 6.177617 46 1 0 -0.494573 6.482327 3.614662 47 1 0 -2.270356 6.502874 3.599944 48 1 0 -1.365035 7.426646 2.389963 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.904170 0.000000 3 F 8.727968 5.419683 0.000000 4 O 4.649184 4.244124 4.789946 0.000000 5 N 5.471821 3.865976 5.515424 2.843530 0.000000 6 N 5.993538 5.175432 6.092478 3.092456 1.352357 7 N 7.660563 5.274591 5.430610 4.464343 2.190560 8 N 2.553184 5.243549 7.421348 2.764466 4.375523 9 N 9.348860 12.642913 13.126242 8.980346 10.105153 10 C 7.268892 5.814108 5.997040 4.048249 2.083779 11 C 6.607190 3.970119 5.092137 3.780097 1.344179 12 C 4.096408 3.020904 5.802502 2.419221 1.447659 13 C 4.035569 2.884008 4.879466 1.404470 2.488592 14 C 2.848914 2.997884 5.891244 2.441316 3.846276 15 C 3.717720 3.809000 5.631730 2.953870 5.045647 16 C 1.733262 4.215157 7.178942 2.944320 4.279955 17 C 1.718012 6.318565 9.539299 4.985345 5.939760 18 C 2.539611 6.326699 8.790614 4.078009 5.342964 19 C 8.191613 11.531798 12.233182 7.951347 9.114012 20 C 3.986077 7.607036 9.482290 4.744753 6.035548 21 C 4.704313 8.679821 10.820084 6.054527 7.004656 22 C 6.078626 9.902060 11.610763 6.935356 7.903132 23 C 6.760624 10.171881 11.196062 6.737153 7.951064 24 C 6.292516 9.279616 9.909405 5.591325 7.112102 25 C 4.975495 7.966985 8.981369 4.462900 6.105778 26 C 5.265203 2.373887 3.622780 2.358821 2.976253 27 C 6.429383 3.622425 2.346917 2.646311 3.596893 28 C 7.599743 4.074808 1.344884 4.030571 4.596183 29 C 7.843540 3.614757 2.351563 4.944226 5.069039 30 C 6.923806 2.342254 3.608203 4.795880 4.647164 31 C 5.599936 1.354619 4.065348 3.685064 3.638034 32 H 8.069458 6.888920 6.622773 4.774535 3.125372 33 H 6.765467 3.343964 4.897377 4.260271 2.133177 34 H 4.127039 4.781727 5.735799 0.974269 3.238791 35 H 2.848852 2.275503 6.230773 3.357460 4.114801 36 H 2.453899 7.229329 10.618159 6.047891 6.865019 37 H 4.432348 8.683916 11.343105 6.555849 7.251085 38 H 6.777332 10.756387 12.649866 7.952182 8.740824 39 H 7.114985 9.724780 9.754076 5.780362 7.444154 40 H 4.914956 7.361378 7.989460 3.627646 5.630129 41 H 6.571667 4.511206 2.587085 2.247754 3.718903 42 H 8.877713 4.500891 2.596522 5.987652 6.030932 43 H 7.363150 2.555096 4.506531 5.765298 5.380619 44 H 4.130795 2.333230 6.146445 3.360555 2.075370 45 H 3.541942 3.867925 6.737306 2.709395 2.045882 46 H 4.208352 4.652237 5.517053 2.615963 5.170076 47 H 3.467285 4.384625 6.609523 3.938436 5.954733 48 H 4.613227 3.474718 4.914447 3.348170 5.237591 6 7 8 9 10 6 N 0.000000 7 N 2.261260 0.000000 8 N 4.473254 6.432012 0.000000 9 N 9.129075 11.227577 7.624293 0.000000 10 C 1.320054 1.359440 5.759668 9.917643 0.000000 11 C 2.203398 1.321513 5.649953 11.283870 2.088243 12 C 2.438240 3.602032 3.345521 9.962253 3.475031 13 C 3.300552 4.376024 2.955636 9.967362 4.273121 14 C 4.630519 5.868219 2.474325 10.036612 5.726813 15 C 5.748326 6.878723 3.182305 10.375249 6.761190 16 C 4.757069 6.436829 1.302952 8.885041 6.015946 17 C 6.083827 8.071670 2.305144 7.760270 7.401908 18 C 5.280961 7.384797 1.379649 6.862052 6.588031 19 C 8.206843 10.361234 6.482048 1.159859 9.080503 20 C 5.645645 7.873102 2.463315 5.387460 6.876507 21 C 6.530659 8.781683 3.726329 4.831208 7.723598 22 C 7.238045 9.493490 4.871029 3.508702 8.325273 23 C 7.162067 9.377564 5.079530 2.595296 8.154932 24 C 6.362503 8.529669 4.247539 3.509268 7.353105 25 C 5.553248 7.738475 2.868478 4.832024 6.673503 26 C 3.993129 4.275919 4.420627 11.308281 4.589779 27 C 4.333159 4.331941 5.187485 11.482009 4.665154 28 C 5.394934 4.861550 6.538545 12.796506 5.476040 29 C 6.088775 5.318970 7.208882 13.881534 6.153497 30 C 5.852644 5.269536 6.681959 13.747364 6.096305 31 C 4.873301 4.766619 5.351281 12.526015 5.363149 32 H 2.099295 2.151367 6.393665 9.637903 1.080837 33 H 3.231557 2.148742 6.124015 12.220162 3.147829 34 H 3.266534 5.015792 1.926268 8.129256 4.389320 35 H 5.106432 6.101074 3.316520 10.930734 6.141691 36 H 6.955571 8.969492 3.347920 7.718637 8.262788 37 H 6.896077 9.101316 4.065800 5.634873 8.114199 38 H 8.056512 10.295736 5.827852 3.491318 9.113766 39 H 6.623575 8.677881 4.887655 3.492280 7.492116 40 H 5.165417 7.235922 2.525471 5.645541 6.256201 41 H 4.125953 4.411619 4.937719 10.681013 4.472393 42 H 7.024809 6.025728 8.283590 14.884025 6.961172 43 H 6.651702 5.946836 7.440752 14.657099 6.869751 44 H 3.262664 3.968825 4.036930 10.875124 4.124939 45 H 2.522421 4.196069 2.737430 9.113465 3.756045 46 H 5.645107 6.910052 3.002210 9.651580 6.643060 47 H 6.656261 7.875460 3.486563 10.576382 7.732281 48 H 6.074672 6.861056 4.184825 11.331527 6.938815 11 12 13 14 15 11 C 0.000000 12 C 2.522695 0.000000 13 C 3.346036 1.553554 0.000000 14 C 4.760569 2.549278 1.563837 0.000000 15 C 5.839158 3.921330 2.560268 1.535516 0.000000 16 C 5.443019 2.968034 2.521212 1.506480 2.487522 17 C 7.220717 4.774855 4.810214 3.917146 4.684004 18 C 6.668215 4.355220 4.256217 3.668889 4.359700 19 C 10.329884 8.891774 8.888883 8.909367 9.277180 20 C 7.372252 5.318678 5.261179 4.931394 5.495142 21 C 8.340793 6.338541 6.491849 6.137532 6.787139 22 C 9.211609 7.410115 7.553891 7.334003 7.902584 23 C 9.215105 7.603519 7.587617 7.528093 7.942603 24 C 8.348087 6.779825 6.569662 6.589189 6.879306 25 C 7.383945 5.594650 5.322122 5.229818 5.568208 26 C 3.218322 2.512412 1.526218 2.538099 3.003521 27 C 3.605750 3.567758 2.533153 3.629263 3.682336 28 C 4.237391 4.702530 3.806447 4.778965 4.684992 29 C 4.539646 5.064378 4.351024 5.133805 5.126159 30 C 4.232504 4.383415 3.849073 4.427623 4.658848 31 C 3.575554 3.107890 2.562996 3.125092 3.625057 32 H 3.131892 4.461678 5.200901 6.636370 7.615708 33 H 1.080477 2.854920 3.538899 4.813010 5.838201 34 H 4.374676 2.655281 1.924543 2.488088 3.075875 35 H 4.872814 2.750074 2.166480 1.092112 2.154498 36 H 8.144664 5.732850 5.869233 4.953819 5.683921 37 H 8.578905 6.487838 6.781075 6.303468 7.067094 38 H 10.039237 8.262403 8.510259 8.263384 8.882988 39 H 8.601709 7.243089 6.914386 7.064442 7.216383 40 H 6.851577 5.129222 4.619244 4.608381 4.789540 41 H 3.912771 3.807848 2.725411 3.871172 3.833174 42 H 5.363135 6.108956 5.433878 6.185458 6.094022 43 H 4.887324 5.066490 4.698358 5.102196 5.371877 44 H 2.733728 1.090368 2.190345 2.807927 4.226851 45 H 3.309044 1.090315 2.180516 2.761892 4.198652 46 H 6.023379 4.220507 2.781776 2.169510 1.092032 47 H 6.795339 4.715394 3.510905 2.171532 1.092348 48 H 5.800468 4.242383 2.824856 2.173980 1.092277 16 17 18 19 20 16 C 0.000000 17 C 2.431310 0.000000 18 C 2.226558 1.365993 0.000000 19 C 7.734896 6.613664 5.702197 0.000000 20 C 3.596571 2.537510 1.474677 4.227602 0.000000 21 C 4.716935 3.034775 2.503547 3.719586 1.400249 22 C 5.972916 4.411630 3.775461 2.453550 2.420879 23 C 6.316442 5.202719 4.266767 1.435438 2.792164 24 C 5.538480 4.939347 3.764798 2.453796 2.421010 25 C 4.155867 3.756632 2.486851 3.720113 1.399861 26 C 3.866640 6.243132 5.748603 10.258998 6.749665 27 C 4.882220 7.240943 6.555060 10.498578 7.364217 28 C 6.137892 8.534804 7.909096 11.834441 8.745738 29 C 6.585737 8.991409 8.551399 12.879941 9.539372 30 C 5.874181 8.214106 7.955368 12.694237 9.079984 31 C 4.527779 6.848282 6.598242 11.451480 7.747382 32 H 6.812076 8.021255 7.118961 8.896023 7.198862 33 H 5.697762 7.609057 7.193414 11.234974 8.049741 34 H 2.453054 4.195357 3.175593 7.072123 3.772421 35 H 2.120050 4.267304 4.329117 9.790064 5.699089 36 H 3.489713 1.079779 2.208777 6.611397 2.940064 37 H 4.822890 2.753566 2.729223 4.584745 2.161136 38 H 6.859520 5.077132 4.648615 2.675366 3.403675 39 H 6.179923 5.875686 4.633380 2.675760 3.403979 40 H 3.778650 4.023018 2.686505 4.593609 2.150935 41 H 4.904141 7.143551 6.283617 9.740680 6.905714 42 H 7.650926 10.059218 9.629241 13.898601 10.611274 43 H 6.517772 8.773165 8.654882 13.585974 9.854572 44 H 3.356341 5.095682 4.951264 9.788020 6.059515 45 H 2.579434 3.930814 3.509000 8.030018 4.423356 46 H 2.771821 4.805845 4.202447 8.590584 5.102916 47 H 2.697431 4.501077 4.416726 9.468498 5.611701 48 H 3.440356 5.716492 5.412519 10.249744 6.538521 21 22 23 24 25 21 C 0.000000 22 C 1.385601 0.000000 23 C 2.407635 1.399689 0.000000 24 C 2.789237 2.426707 1.399143 0.000000 25 C 2.414395 2.789160 2.407571 1.386120 0.000000 26 C 8.005949 9.042539 8.998228 7.904943 6.702750 27 C 8.679042 9.581333 9.337897 8.132114 7.056923 28 C 10.062241 10.964637 10.698422 9.472495 8.421714 29 C 10.818413 11.820497 11.681154 10.510690 9.378411 30 C 10.293840 11.396465 11.419711 10.343349 9.121448 31 C 8.937342 10.064402 10.147824 9.122093 7.867789 32 H 7.957096 8.390729 8.114986 7.366128 6.877839 33 H 9.046873 10.005235 10.067601 9.182870 8.135420 34 H 5.091807 5.978460 5.818420 4.709341 3.526955 35 H 6.793382 8.061473 8.385728 7.534696 6.162447 36 H 2.942633 4.261979 5.272400 5.281502 4.281304 37 H 1.084398 2.133402 3.385691 3.873400 3.401978 38 H 2.146850 1.083862 2.157579 3.408483 3.872997 39 H 3.873211 3.408592 2.157019 1.083981 2.147638 40 H 3.395687 3.872712 3.390752 2.142444 1.083569 41 H 8.239226 9.026588 8.651216 7.392690 6.419339 42 H 11.896416 12.887355 12.720008 11.529898 10.419545 43 H 11.021427 12.176225 12.282827 11.252803 9.998162 44 H 6.996832 8.149184 8.469551 7.717642 6.493474 45 H 5.341672 6.429137 6.724705 6.024337 4.851580 46 H 6.461656 7.448808 7.319188 6.159520 4.928036 47 H 6.817030 7.974605 8.117495 7.145011 5.828641 48 H 7.844143 8.946287 8.938133 7.824741 6.542657 26 27 28 29 30 26 C 0.000000 27 C 1.393748 0.000000 28 C 2.405792 1.385308 0.000000 29 C 2.825208 2.428901 1.384949 0.000000 30 C 2.443018 2.785968 2.380735 1.390395 0.000000 31 C 1.394882 2.378962 2.720502 2.394065 1.384310 32 H 5.559911 5.492935 6.270461 7.037883 7.091312 33 H 3.049767 3.543431 3.918232 3.899794 3.446014 34 H 3.196774 3.609143 4.993485 5.876983 5.634939 35 H 2.758442 4.040145 4.998679 5.055729 4.099497 36 H 7.296779 8.316134 9.604962 10.031199 9.209416 37 H 8.304606 9.118409 10.487228 11.129021 10.480119 38 H 10.013859 10.597466 11.981650 12.807379 12.337629 39 H 8.132017 8.174754 9.462086 10.593084 10.567365 40 H 5.898335 6.137717 7.480775 8.486369 8.320424 41 H 2.146034 1.081634 2.145996 3.402901 3.867496 42 H 3.908187 3.404873 2.147690 1.083161 2.162227 43 H 3.410123 3.868862 3.377271 2.162207 1.083386 44 H 2.752633 3.992862 4.928415 4.987671 4.059001 45 H 3.461355 4.469142 5.690063 6.121639 5.430971 46 H 3.332394 3.678425 4.770665 5.476111 5.248277 47 H 4.010181 4.743008 5.666734 5.989937 5.425498 48 H 2.668755 3.205889 3.956673 4.270913 3.875583 31 32 33 34 35 31 C 0.000000 32 H 6.400014 0.000000 33 H 2.983927 4.162712 0.000000 34 H 4.434779 5.025139 4.939688 0.000000 35 H 2.823855 7.125637 4.718029 3.490943 0.000000 36 H 7.845939 8.835320 8.537879 5.235585 5.212377 37 H 9.101461 8.414839 9.218507 5.622281 6.806273 38 H 10.990927 9.137194 10.836963 6.999179 8.928244 39 H 9.422577 7.414022 9.463061 4.995969 8.072192 40 H 7.124777 6.524907 7.563220 2.752418 5.623858 41 H 3.367019 5.154823 4.126379 3.169550 4.522635 42 H 3.386795 7.796335 4.661793 6.930397 6.063014 43 H 2.135601 7.883875 3.961892 6.556510 4.572195 44 H 2.821640 5.160998 2.696258 3.633670 2.562676 45 H 4.113841 4.605330 3.796730 2.539842 3.070295 46 H 4.258935 7.389771 6.180110 2.647898 3.061401 47 H 4.432668 8.586443 6.758231 3.889085 2.512494 48 H 3.076739 7.833378 5.640766 3.742915 2.474020 36 37 38 39 40 36 H 0.000000 37 H 2.336602 0.000000 38 H 4.726903 2.457386 0.000000 39 H 6.291863 4.957340 4.303470 0.000000 40 H 4.747486 4.298099 4.956556 2.472113 0.000000 41 H 8.219287 8.790100 10.065033 7.332842 5.455430 42 H 11.095125 12.212091 13.878744 11.571526 9.507800 43 H 9.719426 11.124009 13.085622 11.529213 9.238659 44 H 5.985770 7.000192 8.945375 8.242347 6.075937 45 H 4.836330 5.447337 7.241142 6.598904 4.561292 46 H 5.816708 6.899144 8.475750 6.380771 4.040688 47 H 5.393049 7.007446 8.908430 7.556021 5.157826 48 H 6.714312 8.125850 9.936788 8.085777 5.700229 41 42 43 44 45 41 H 0.000000 42 H 4.287891 0.000000 43 H 4.950474 2.518494 0.000000 44 H 4.475671 5.984621 4.538797 0.000000 45 H 4.538503 7.176805 6.087524 1.771953 0.000000 46 H 3.518043 6.435985 6.082705 4.762076 4.411302 47 H 4.911887 6.909388 6.005920 4.906903 4.853006 48 H 3.563906 5.172145 4.573769 4.424127 4.756248 46 47 48 46 H 0.000000 47 H 1.775962 0.000000 48 H 1.774635 1.771163 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2319122 0.0729731 0.0655470 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.4769154609 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4344592428 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-13308.chk" B after Tr= -0.000015 -0.000001 0.000003 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 1.04D-14 for 3668. Iteration 1 A*A^-1 deviation from orthogonality is 2.37D-15 for 3663 3573. Iteration 1 A^-1*A deviation from unit magnitude is 1.02D-14 for 3668. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 3673 3572. Error on total polarization charges = 0.01037 SCF Done: E(RwB97XD) = -1794.99735037 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 -0.000000043 0.000001979 0.000001025 2 9 0.000000534 0.000001699 0.000001095 3 9 -0.000001297 -0.000000625 -0.000000891 4 8 -0.000000353 -0.000000794 0.000000180 5 7 0.000001615 0.000000062 -0.000000199 6 7 0.000001923 -0.000001139 -0.000000278 7 7 0.000002316 -0.000001149 -0.000000268 8 7 -0.000000723 0.000000555 0.000000299 9 7 -0.000000242 -0.000002960 -0.000002146 10 6 0.000002025 -0.000001974 -0.000000600 11 6 0.000001574 -0.000000945 0.000000243 12 6 0.000000640 -0.000000246 0.000000454 13 6 -0.000000485 0.000001123 -0.000000086 14 6 -0.000000626 0.000001144 0.000000844 15 6 -0.000001547 0.000001609 0.000000573 16 6 0.000000084 0.000001149 0.000000684 17 6 0.000000068 0.000001228 0.000000585 18 6 0.000000239 0.000000386 0.000000109 19 6 0.000000244 -0.000002807 -0.000001224 20 6 0.000000030 -0.000000317 -0.000000035 21 6 0.000000470 -0.000000458 -0.000000270 22 6 0.000000691 -0.000001065 -0.000000655 23 6 -0.000000323 -0.000001569 -0.000001231 24 6 -0.000000631 -0.000001767 -0.000001149 25 6 -0.000000565 -0.000001013 -0.000000753 26 6 -0.000000557 0.000000446 0.000000377 27 6 -0.000000690 -0.000000104 -0.000000392 28 6 -0.000001455 0.000000111 0.000000373 29 6 -0.000000757 0.000000749 0.000000003 30 6 -0.000000225 0.000001331 0.000000797 31 6 -0.000000187 0.000001365 0.000001163 32 1 0.000002334 -0.000002349 -0.000001076 33 1 0.000001746 0.000000003 0.000000318 34 1 -0.000000245 -0.000000164 -0.000000552 35 1 -0.000000362 0.000001897 0.000001067 36 1 0.000000510 0.000001482 0.000001006 37 1 0.000000956 0.000000182 0.000000328 38 1 0.000000924 -0.000001088 -0.000000461 39 1 -0.000001025 -0.000002294 -0.000001629 40 1 -0.000001032 -0.000001005 -0.000000764 41 1 -0.000001081 -0.000000566 -0.000000689 42 1 -0.000001056 0.000000832 0.000000323 43 1 -0.000000088 0.000001924 0.000001149 44 1 0.000001434 0.000000966 0.000000720 45 1 0.000001340 0.000000254 0.000000466 46 1 -0.000002096 0.000000705 -0.000000014 47 1 -0.000002091 0.000001821 0.000000713 48 1 -0.000001919 0.000001396 0.000000471 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002960 RMS 0.000001096 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000000450 RMS 0.000000106 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= -9.32D-11 DEPred=-1.40D-11 R= 6.64D+00 Trust test= 6.64D+00 RLast= 4.39D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 0 -1 0 0 0 -1 0 0 0 0 0 0 -1 0 1 -1 ITU= 1 1 1 0 -1 0 0 Eigenvalues --- 0.00007 0.00223 0.00300 0.00379 0.00536 Eigenvalues --- 0.00881 0.00982 0.01264 0.01558 0.01733 Eigenvalues --- 0.01928 0.01965 0.02003 0.02101 0.02114 Eigenvalues --- 0.02157 0.02171 0.02177 0.02207 0.02210 Eigenvalues --- 0.02221 0.02228 0.02240 0.02244 0.02257 Eigenvalues --- 0.02274 0.02294 0.02352 0.02441 0.02490 Eigenvalues --- 0.02794 0.02965 0.03668 0.04327 0.04445 Eigenvalues --- 0.04954 0.05023 0.05503 0.05567 0.05625 Eigenvalues --- 0.05913 0.06325 0.06622 0.06860 0.07056 Eigenvalues --- 0.07711 0.08332 0.08574 0.09555 0.11488 Eigenvalues --- 0.13904 0.15494 0.15623 0.15830 0.15988 Eigenvalues --- 0.15989 0.16001 0.16001 0.16002 0.16007 Eigenvalues --- 0.16018 0.16046 0.16154 0.18038 0.18305 Eigenvalues --- 0.19313 0.19491 0.21385 0.22051 0.22138 Eigenvalues --- 0.22646 0.22915 0.23136 0.23510 0.23849 Eigenvalues --- 0.24137 0.24648 0.24766 0.24954 0.25036 Eigenvalues --- 0.25294 0.25745 0.25949 0.26343 0.27126 Eigenvalues --- 0.28600 0.29068 0.29480 0.30764 0.31207 Eigenvalues --- 0.32347 0.33300 0.34252 0.34524 0.34597 Eigenvalues --- 0.34628 0.34764 0.35054 0.35106 0.35414 Eigenvalues --- 0.35503 0.35507 0.35557 0.35574 0.35605 Eigenvalues --- 0.35858 0.35935 0.36018 0.36188 0.38139 Eigenvalues --- 0.38603 0.40340 0.40709 0.42300 0.42695 Eigenvalues --- 0.42993 0.43763 0.44990 0.45599 0.46115 Eigenvalues --- 0.46867 0.46946 0.47011 0.47186 0.47732 Eigenvalues --- 0.47803 0.48137 0.48719 0.50713 0.52205 Eigenvalues --- 0.53229 0.53546 0.54260 0.55762 0.59661 Eigenvalues --- 0.62566 0.67383 1.28152 Eigenvalue 1 is 6.78D-05 Eigenvector: D67 D65 D63 D76 D75 1 0.37535 0.36400 0.34217 -0.29641 -0.24533 D74 D68 D66 D73 D64 1 -0.23896 0.21354 0.20219 -0.18788 0.18036 En-DIIS/RFO-DIIS IScMMF= 0 using points: 27 26 25 24 23 RFO step: Lambda=-6.46396412D-12. DidBck=T Rises=F RFO-DIIS coefs: 0.16151 0.10086 0.21468 0.11896 0.40399 Iteration 1 RMS(Cart)= 0.00000986 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27539 0.00000 0.00000 0.00000 0.00000 3.27539 R2 3.24657 0.00000 0.00000 0.00000 0.00000 3.24657 R3 2.55986 0.00000 0.00000 0.00000 0.00000 2.55986 R4 2.54146 0.00000 0.00000 0.00000 0.00000 2.54146 R5 2.65406 0.00000 0.00000 0.00000 0.00000 2.65406 R6 1.84110 0.00000 0.00000 0.00000 0.00000 1.84110 R7 2.55558 0.00000 0.00000 0.00000 0.00000 2.55558 R8 2.54013 0.00000 0.00000 0.00000 0.00000 2.54013 R9 2.73568 0.00000 0.00000 0.00000 0.00000 2.73568 R10 2.49454 0.00000 0.00000 0.00000 0.00000 2.49454 R11 2.56897 0.00000 0.00000 0.00000 0.00000 2.56897 R12 2.49730 0.00000 0.00000 0.00000 0.00000 2.49730 R13 2.46222 0.00000 0.00000 0.00000 0.00000 2.46222 R14 2.60716 0.00000 0.00000 0.00000 0.00000 2.60716 R15 2.19182 0.00000 0.00000 0.00000 0.00000 2.19181 R16 2.04249 0.00000 0.00000 0.00000 0.00000 2.04249 R17 2.04181 0.00000 0.00000 0.00000 0.00000 2.04181 R18 2.93579 0.00000 0.00000 0.00000 0.00000 2.93579 R19 2.06050 0.00000 0.00000 0.00000 0.00000 2.06050 R20 2.06040 0.00000 0.00000 0.00000 0.00000 2.06040 R21 2.95522 0.00000 0.00000 0.00000 0.00000 2.95522 R22 2.88413 0.00000 0.00000 0.00000 0.00000 2.88413 R23 2.90171 0.00000 0.00000 0.00000 0.00000 2.90171 R24 2.84683 0.00000 0.00000 0.00000 0.00000 2.84683 R25 2.06379 0.00000 0.00000 0.00000 0.00000 2.06379 R26 2.06364 0.00000 0.00000 0.00000 0.00000 2.06364 R27 2.06424 0.00000 0.00000 0.00000 0.00000 2.06424 R28 2.06410 0.00000 0.00000 0.00000 0.00000 2.06410 R29 2.58135 0.00000 0.00000 0.00000 0.00000 2.58135 R30 2.04049 0.00000 0.00000 0.00000 0.00000 2.04049 R31 2.78674 0.00000 0.00000 0.00000 0.00000 2.78674 R32 2.71258 0.00000 0.00000 0.00000 0.00000 2.71258 R33 2.64609 0.00000 0.00000 0.00000 0.00000 2.64609 R34 2.64535 0.00000 0.00000 0.00000 0.00000 2.64535 R35 2.61841 0.00000 0.00000 0.00000 0.00000 2.61841 R36 2.04922 0.00000 0.00000 0.00000 0.00000 2.04922 R37 2.64503 0.00000 0.00000 0.00000 0.00000 2.64503 R38 2.04820 0.00000 0.00000 0.00000 0.00000 2.04820 R39 2.64400 0.00000 0.00000 0.00000 0.00000 2.64400 R40 2.61939 0.00000 0.00000 0.00000 0.00000 2.61939 R41 2.04843 0.00000 0.00000 0.00000 0.00000 2.04843 R42 2.04765 0.00000 0.00000 0.00000 0.00000 2.04765 R43 2.63380 0.00000 0.00000 0.00000 0.00000 2.63380 R44 2.63595 0.00000 0.00000 0.00000 0.00000 2.63595 R45 2.61785 0.00000 0.00000 0.00000 0.00000 2.61785 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61717 0.00000 0.00000 0.00000 0.00000 2.61717 R48 2.62746 0.00000 0.00000 0.00000 0.00000 2.62746 R49 2.04688 0.00000 0.00000 0.00000 0.00000 2.04688 R50 2.61597 0.00000 0.00000 0.00000 0.00000 2.61597 R51 2.04730 0.00000 0.00000 0.00000 0.00000 2.04730 A1 1.56333 0.00000 0.00000 0.00000 0.00000 1.56333 A2 1.86063 0.00000 0.00000 0.00000 0.00000 1.86064 A3 1.91280 0.00000 0.00000 0.00000 0.00000 1.91280 A4 2.11298 0.00000 0.00000 0.00000 0.00000 2.11298 A5 2.25553 0.00000 0.00000 0.00000 0.00000 2.25553 A6 1.78838 0.00000 0.00000 0.00000 0.00000 1.78838 A7 1.78572 0.00000 0.00000 0.00000 0.00000 1.78572 A8 1.95767 0.00000 0.00000 0.00000 0.00000 1.95767 A9 2.00893 0.00000 0.00000 0.00000 0.00000 2.00893 A10 2.12277 0.00000 0.00000 0.00000 0.00000 2.12277 A11 2.15146 0.00000 0.00000 0.00000 0.00000 2.15146 A12 1.92894 0.00000 0.00000 0.00000 0.00000 1.92894 A13 2.14437 0.00000 0.00000 0.00000 0.00000 2.14437 A14 2.20985 0.00000 0.00000 0.00000 0.00000 2.20985 A15 1.95449 0.00000 0.00000 0.00000 0.00000 1.95449 A16 1.90065 0.00000 0.00000 0.00000 0.00000 1.90064 A17 1.86028 0.00000 0.00000 0.00000 0.00000 1.86028 A18 1.93134 0.00000 0.00000 0.00000 0.00000 1.93133 A19 1.91787 0.00000 0.00000 0.00000 0.00000 1.91787 A20 1.89709 0.00000 0.00000 0.00000 0.00000 1.89709 A21 1.91354 0.00000 0.00000 0.00000 0.00000 1.91354 A22 1.92945 0.00000 0.00000 0.00000 0.00000 1.92945 A23 1.86964 0.00000 0.00000 0.00000 0.00000 1.86964 A24 1.91501 0.00000 0.00000 0.00000 0.00000 1.91501 A25 1.90809 0.00000 0.00000 0.00000 0.00000 1.90809 A26 1.92754 0.00000 0.00000 0.00000 0.00000 1.92754 A27 1.94412 0.00000 0.00000 0.00000 0.00000 1.94412 A28 1.92663 0.00000 0.00000 0.00000 0.00000 1.92663 A29 1.88490 0.00000 0.00000 0.00000 0.00000 1.88490 A30 1.91484 0.00000 0.00000 0.00000 0.00000 1.91484 A31 1.90223 0.00000 0.00000 0.00000 0.00000 1.90223 A32 1.88995 0.00000 0.00000 0.00000 0.00000 1.88995 A33 1.92285 0.00000 0.00000 0.00000 0.00000 1.92285 A34 1.92531 0.00000 0.00000 0.00000 0.00000 1.92531 A35 1.92877 0.00000 0.00000 0.00000 0.00000 1.92877 A36 1.89867 0.00000 0.00000 0.00000 0.00000 1.89867 A37 1.89667 0.00000 0.00000 0.00000 0.00000 1.89667 A38 1.89083 0.00000 0.00000 0.00000 0.00000 1.89083 A39 1.98477 0.00000 0.00000 0.00000 0.00000 1.98477 A40 2.14639 0.00000 0.00000 0.00000 0.00000 2.14639 A41 2.15193 0.00000 0.00000 0.00000 0.00000 2.15193 A42 1.92595 0.00000 0.00000 0.00000 0.00000 1.92595 A43 2.10973 0.00000 0.00000 0.00000 0.00000 2.10973 A44 2.24729 0.00000 0.00000 0.00000 0.00000 2.24729 A45 1.99295 0.00000 0.00000 0.00000 0.00000 1.99295 A46 2.08175 0.00000 0.00000 0.00000 0.00000 2.08175 A47 2.20844 0.00000 0.00000 0.00000 0.00000 2.20844 A48 2.11336 0.00000 0.00000 0.00000 0.00000 2.11336 A49 2.09043 0.00000 0.00000 0.00000 0.00000 2.09043 A50 2.07939 0.00000 0.00000 0.00000 0.00000 2.07939 A51 2.10630 0.00000 0.00000 0.00000 0.00000 2.10630 A52 2.10029 0.00000 0.00000 0.00000 0.00000 2.10029 A53 2.07645 0.00000 0.00000 0.00000 0.00000 2.07645 A54 2.08794 0.00000 0.00000 0.00000 0.00000 2.08794 A55 2.09921 0.00000 0.00000 0.00000 0.00000 2.09922 A56 2.09599 0.00000 0.00000 0.00000 0.00000 2.09599 A57 2.09185 0.00000 0.00000 0.00000 0.00000 2.09185 A58 2.09286 0.00000 0.00000 0.00000 0.00000 2.09286 A59 2.09847 0.00000 0.00000 0.00000 0.00000 2.09847 A60 2.08788 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000057 0.000006 NO RMS Displacement 0.000010 0.000004 NO Predicted change in Energy=-1.603093D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992899 7.927695 6.677246 2 9 0 -2.007023 10.812334 2.835650 3 9 0 2.412045 9.469458 -0.000103 4 8 0 1.072985 8.393433 4.471212 5 7 0 1.117245 11.169702 5.084434 6 7 0 2.151763 10.906558 5.914732 7 7 0 2.699634 12.550873 4.462368 8 7 0 -0.511385 7.358179 6.486224 9 7 0 3.789799 4.281877 11.978586 10 6 0 3.071501 11.759342 5.503170 11 6 0 1.464050 12.145326 4.227288 12 6 0 -0.104890 10.396140 5.145312 13 6 0 -0.064484 9.169021 4.193431 14 6 0 -1.365198 8.319442 4.372160 15 6 0 -1.373761 7.104239 3.433534 16 6 0 -1.499384 7.859306 5.800358 17 6 0 -2.209260 7.235665 8.040539 18 6 0 -0.890946 7.007100 7.765328 19 6 0 2.997855 4.744233 11.268429 20 6 0 0.109686 6.428970 8.681393 21 6 0 -0.108378 6.398476 10.064221 22 6 0 0.832842 5.843630 10.916360 23 6 0 2.017515 5.316163 10.389617 24 6 0 2.251269 5.348887 9.010527 25 6 0 1.300586 5.902561 8.167332 26 6 0 0.062458 9.652385 2.751355 27 6 0 1.187986 9.325464 1.997137 28 6 0 1.313265 9.799688 0.701570 29 6 0 0.352945 10.600272 0.105806 30 6 0 -0.775598 10.932579 0.846859 31 6 0 -0.899267 10.457745 2.141291 32 1 0 4.042580 11.816674 5.974262 33 1 0 0.794575 12.524723 3.468808 34 1 0 0.904679 7.946526 5.320414 35 1 0 -2.219797 8.957034 4.135843 36 1 0 -2.757776 7.022050 8.945758 37 1 0 -1.011542 6.825622 10.485839 38 1 0 0.658268 5.825494 11.985917 39 1 0 3.169975 4.940369 8.605424 40 1 0 1.475394 5.924211 7.098176 41 1 0 1.961298 8.705445 2.430148 42 1 0 0.485450 10.953809 -0.909424 43 1 0 -1.558925 11.555850 0.432546 44 1 0 -0.946221 11.045164 4.900706 45 1 0 -0.210284 10.061436 6.177616 46 1 0 -0.494584 6.482326 3.614657 47 1 0 -2.270366 6.502880 3.599941 48 1 0 -1.365042 7.426651 2.389961 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.904177 0.000000 3 F 8.727969 5.419683 0.000000 4 O 4.649184 4.244124 4.789944 0.000000 5 N 5.471832 3.865979 5.515419 2.843531 0.000000 6 N 5.993547 5.175435 6.092477 3.092460 1.352357 7 N 7.660574 5.274595 5.430605 4.464344 2.190560 8 N 2.553184 5.243549 7.421346 2.764463 4.375518 9 N 9.348861 12.642915 13.126241 8.980348 10.105149 10 C 7.268901 5.814112 5.997038 4.048252 2.083779 11 C 6.607201 3.970123 5.092131 3.780097 1.344178 12 C 4.096418 3.020905 5.802499 2.419222 1.447659 13 C 4.035572 2.884008 4.879465 1.404470 2.488593 14 C 2.848912 2.997884 5.891246 2.441316 3.846276 15 C 3.717709 3.808996 5.631735 2.953873 5.045649 16 C 1.733262 4.215159 7.178942 2.944318 4.279955 17 C 1.718012 6.318571 9.539299 4.985345 5.939768 18 C 2.539611 6.326702 8.790612 4.078008 5.342966 19 C 8.191613 11.531800 12.233182 7.951349 9.114008 20 C 3.986077 7.607039 9.482288 4.744754 6.035547 21 C 4.704314 8.679818 10.820078 6.054522 7.004644 22 C 6.078627 9.902057 11.610757 6.935352 7.903120 23 C 6.760624 10.171884 11.196061 6.737154 7.951061 24 C 6.292516 9.279624 9.909410 5.591333 7.112110 25 C 4.975494 7.966994 8.981374 4.462909 6.105789 26 C 5.265205 2.373887 3.622780 2.358820 2.976253 27 C 6.429384 3.622426 2.346917 2.646309 3.596890 28 C 7.599744 4.074808 1.344884 4.030569 4.596179 29 C 7.843543 3.614757 2.351563 4.944225 5.069037 30 C 6.923811 2.342254 3.608204 4.795878 4.647162 31 C 5.599941 1.354619 4.065349 3.685063 3.638034 32 H 8.069468 6.888925 6.622772 4.774540 3.125372 33 H 6.765478 3.343967 4.897367 4.260267 2.133177 34 H 4.127041 4.781728 5.735798 0.974268 3.238787 35 H 2.848851 2.275503 6.230777 3.357460 4.114799 36 H 2.453899 7.229336 10.618158 6.047892 6.865030 37 H 4.432349 8.683907 11.343094 6.555839 7.251065 38 H 6.777334 10.756381 12.649856 7.952176 8.740806 39 H 7.114984 9.724791 9.754086 5.780375 7.444170 40 H 4.914954 7.361393 7.989471 3.627663 5.630152 41 H 6.571667 4.511206 2.587084 2.247753 3.718901 42 H 8.877716 4.500890 2.596523 5.987651 6.030929 43 H 7.363156 2.555096 4.506531 5.765298 5.380619 44 H 4.130810 2.333231 6.146440 3.360556 2.075370 45 H 3.541953 3.867927 6.737303 2.709396 2.045882 46 H 4.208340 4.652235 5.517059 2.615969 5.170081 47 H 3.467270 4.384619 6.609529 3.938439 5.954734 48 H 4.613218 3.474713 4.914453 3.348171 5.237592 6 7 8 9 10 6 N 0.000000 7 N 2.261260 0.000000 8 N 4.473249 6.432007 0.000000 9 N 9.129069 11.227569 7.624294 0.000000 10 C 1.320054 1.359440 5.759662 9.917634 0.000000 11 C 2.203398 1.321513 5.649948 11.283864 2.088243 12 C 2.438240 3.602033 3.345518 9.962251 3.475031 13 C 3.300555 4.376025 2.955634 9.967363 4.273123 14 C 4.630520 5.868219 2.474326 10.036616 5.726814 15 C 5.748330 6.878725 3.182310 10.375259 6.761193 16 C 4.757069 6.436829 1.302952 8.885042 6.015946 17 C 6.083835 8.071679 2.305143 7.760270 7.401915 18 C 5.280962 7.384797 1.379648 6.862052 6.588031 19 C 8.206838 10.361228 6.482050 1.159858 9.080495 20 C 5.645643 7.873100 2.463316 5.387460 6.876505 21 C 6.530644 8.781668 3.726326 4.831208 7.723582 22 C 7.238030 9.493474 4.871028 3.508702 8.325256 23 C 7.162062 9.377558 5.079531 2.595296 8.154926 24 C 6.362512 8.529677 4.247543 3.509268 7.353113 25 C 5.553260 7.738485 2.868482 4.832024 6.673514 26 C 3.993132 4.275920 4.420625 11.308282 4.589782 27 C 4.333160 4.331940 5.187482 11.482009 4.665154 28 C 5.394933 4.861547 6.538543 12.796506 5.476039 29 C 6.088775 5.318968 7.208881 13.881534 6.153497 30 C 5.852645 5.269536 6.681959 13.747365 6.096305 31 C 4.873302 4.766620 5.351281 12.526016 5.363151 32 H 2.099296 2.151366 6.393660 9.637893 1.080837 33 H 3.231557 2.148743 6.124011 12.220156 3.147830 34 H 3.266531 5.015787 1.926267 8.129257 4.389315 35 H 5.106430 6.101074 3.316519 10.930735 6.141690 36 H 6.955580 8.969504 3.347919 7.718636 8.262798 37 H 6.896053 9.101292 4.065795 5.634874 8.114174 38 H 8.056490 10.295712 5.827849 3.491317 9.113740 39 H 6.623593 8.677897 4.887660 3.492280 7.492134 40 H 5.165443 7.235945 2.525479 5.645541 6.256226 41 H 4.125955 4.411618 4.937716 10.681014 4.472393 42 H 7.024809 6.025725 8.283589 14.884025 6.961171 43 H 6.651703 5.946836 7.440753 14.657101 6.869752 44 H 3.262663 3.968824 4.036930 10.875124 4.124938 45 H 2.522420 4.196069 2.737426 9.113464 3.756045 46 H 5.645116 6.910058 3.002216 9.651592 6.643068 47 H 6.656265 7.875462 3.486571 10.576396 7.732284 48 H 6.074676 6.861058 4.184829 11.331537 6.938819 11 12 13 14 15 11 C 0.000000 12 C 2.522696 0.000000 13 C 3.346035 1.553554 0.000000 14 C 4.760569 2.549277 1.563837 0.000000 15 C 5.839159 3.921330 2.560268 1.535517 0.000000 16 C 5.443020 2.968034 2.521212 1.506480 2.487522 17 C 7.220725 4.774863 4.810216 3.917145 4.683998 18 C 6.668216 4.355222 4.256218 3.668889 4.359701 19 C 10.329879 8.891774 8.888885 8.909371 9.277190 20 C 7.372251 5.318679 5.261181 4.931395 5.495146 21 C 8.340780 6.338533 6.491844 6.137530 6.787143 22 C 9.211595 7.410107 7.553887 7.334002 7.902590 23 C 9.215101 7.603519 7.587619 7.528095 7.942611 24 C 8.348095 6.779833 6.569670 6.589195 6.879314 25 C 7.383955 5.594660 5.322131 5.229824 5.568215 26 C 3.218322 2.512411 1.526217 2.538099 3.003521 27 C 3.605747 3.567756 2.533152 3.629264 3.682339 28 C 4.237387 4.702528 3.806445 4.778967 4.684995 29 C 4.539643 5.064376 4.351023 5.133807 5.126161 30 C 4.232502 4.383413 3.849072 4.427624 4.658848 31 C 3.575553 3.107889 2.562996 3.125093 3.625056 32 H 3.131892 4.461679 5.200904 6.636371 7.615713 33 H 1.080477 2.854920 3.538897 4.813008 5.838199 34 H 4.374671 2.655278 1.924543 2.488091 3.075883 35 H 4.872812 2.750070 2.166479 1.092112 2.154499 36 H 8.144675 5.732860 5.869236 4.953817 5.683914 37 H 8.578885 6.487822 6.781065 6.303463 7.067095 38 H 10.039218 8.262390 8.510252 8.263382 8.882994 39 H 8.601724 7.243103 6.914399 7.064450 7.216392 40 H 6.851599 5.129242 4.619260 4.608390 4.789547 41 H 3.912767 3.807847 2.725410 3.871173 3.833179 42 H 5.363131 6.108954 5.433877 6.185460 6.094024 43 H 4.887323 5.066489 4.698357 5.102198 5.371876 44 H 2.733726 1.090368 2.190344 2.807928 4.226851 45 H 3.309044 1.090315 2.180517 2.761891 4.198652 46 H 6.023383 4.220510 2.781780 2.169511 1.092032 47 H 6.795339 4.715393 3.510905 2.171532 1.092349 48 H 5.800468 4.242383 2.824856 2.173980 1.092277 16 17 18 19 20 16 C 0.000000 17 C 2.431310 0.000000 18 C 2.226558 1.365993 0.000000 19 C 7.734898 6.613664 5.702198 0.000000 20 C 3.596572 2.537511 1.474677 4.227602 0.000000 21 C 4.716933 3.034778 2.503547 3.719586 1.400248 22 C 5.972915 4.411632 3.775462 2.453550 2.420879 23 C 6.316443 5.202718 4.266767 1.435438 2.792164 24 C 5.538483 4.939345 3.764798 2.453797 2.421010 25 C 4.155870 3.756630 2.486851 3.720114 1.399861 26 C 3.866640 6.243134 5.748603 10.259000 6.749666 27 C 4.882219 7.240943 6.555059 10.498579 7.364216 28 C 6.137892 8.534804 7.909095 11.834441 8.745738 29 C 6.585737 8.991411 8.551399 12.879941 9.539372 30 C 5.874182 8.214109 7.955369 12.694238 9.079985 31 C 4.527780 6.848286 6.598243 11.451481 7.747383 32 H 6.812076 8.021263 7.118961 8.896015 7.198859 33 H 5.697761 7.609066 7.193415 11.234970 8.049740 34 H 2.453054 4.195357 3.175593 7.072124 3.772422 35 H 2.120050 4.267303 4.329117 9.790065 5.699090 36 H 3.489712 1.079779 2.208777 6.611395 2.940063 37 H 4.822885 2.753571 2.729223 4.584745 2.161136 38 H 6.859518 5.077135 4.648615 2.675366 3.403675 39 H 6.179928 5.875683 4.633380 2.675760 3.403979 40 H 3.778655 4.023013 2.686504 4.593609 2.150934 41 H 4.904140 7.143550 6.283615 9.740681 6.905713 42 H 7.650927 10.059220 9.629242 13.898601 10.611274 43 H 6.517775 8.773170 8.654884 13.585976 9.854575 44 H 3.356345 5.095695 4.951270 9.788021 6.059519 45 H 2.579434 3.930824 3.509003 8.030018 4.423357 46 H 2.771820 4.805837 4.202447 8.590595 5.102921 47 H 2.697432 4.501069 4.416728 9.468511 5.611708 48 H 3.440355 5.716487 5.412519 10.249753 6.538525 21 22 23 24 25 21 C 0.000000 22 C 1.385601 0.000000 23 C 2.407635 1.399689 0.000000 24 C 2.789237 2.426706 1.399143 0.000000 25 C 2.414395 2.789160 2.407571 1.386121 0.000000 26 C 8.005944 9.042534 8.998229 7.904950 6.702757 27 C 8.679036 9.581327 9.337898 8.132120 7.056929 28 C 10.062235 10.964632 10.698422 9.472500 8.421720 29 C 10.818408 11.820492 11.681154 10.510696 9.378418 30 C 10.293835 11.396461 11.419712 10.343356 9.121455 31 C 8.937337 10.064398 10.147825 9.122100 7.867797 32 H 7.957079 8.390710 8.114980 7.366137 6.877850 33 H 9.046862 10.005224 10.067597 9.182877 8.135429 34 H 5.091802 5.978456 5.818421 4.709349 3.526964 35 H 6.793378 8.061470 8.385729 7.534700 6.162452 36 H 2.942637 4.261982 5.272398 5.281497 4.281298 37 H 1.084398 2.133403 3.385692 3.873400 3.401978 38 H 2.146851 1.083862 2.157578 3.408482 3.872996 39 H 3.873211 3.408591 2.157019 1.083981 2.147638 40 H 3.395686 3.872712 3.390752 2.142444 1.083569 41 H 8.239220 9.026583 8.651216 7.392696 6.419345 42 H 11.896411 12.887350 12.720008 11.529905 10.419552 43 H 11.021423 12.176222 12.282829 11.252810 9.998170 44 H 6.996826 8.149179 8.469553 7.717651 6.493486 45 H 5.341663 6.429129 6.724705 6.024346 4.851592 46 H 6.461661 7.448816 7.319198 6.159530 4.928044 47 H 6.817038 7.974616 8.117507 7.145021 5.828648 48 H 7.844146 8.946292 8.938140 7.824750 6.542664 26 27 28 29 30 26 C 0.000000 27 C 1.393748 0.000000 28 C 2.405792 1.385308 0.000000 29 C 2.825208 2.428901 1.384949 0.000000 30 C 2.443018 2.785968 2.380735 1.390395 0.000000 31 C 1.394882 2.378962 2.720502 2.394065 1.384310 32 H 5.559914 5.492937 6.270461 7.037884 7.091313 33 H 3.049764 3.543423 3.918222 3.899786 3.446009 34 H 3.196774 3.609142 4.993484 5.876982 5.634939 35 H 2.758444 4.040147 4.998683 5.055733 4.099500 36 H 7.296781 8.316134 9.604962 10.031202 9.209421 37 H 8.304596 9.118398 10.487217 11.129011 10.480109 38 H 10.013852 10.597458 11.981641 12.807371 12.337621 39 H 8.132028 8.174766 9.462096 10.593095 10.567376 40 H 5.898350 6.137730 7.480788 8.486382 8.320437 41 H 2.146034 1.081634 2.145996 3.402900 3.867496 42 H 3.908187 3.404873 2.147690 1.083161 2.162226 43 H 3.410123 3.868862 3.377271 2.162207 1.083386 44 H 2.752631 3.992859 4.928411 4.987667 4.058997 45 H 3.461355 4.469141 5.690061 6.121638 5.430970 46 H 3.332396 3.678430 4.770670 5.476114 5.248278 47 H 4.010181 4.743011 5.666737 5.989939 5.425498 48 H 2.668755 3.205893 3.956678 4.270915 3.875582 31 32 33 34 35 31 C 0.000000 32 H 6.400016 0.000000 33 H 2.983924 4.162712 0.000000 34 H 4.434779 5.025136 4.939682 0.000000 35 H 2.823858 7.125636 4.718027 3.490944 0.000000 36 H 7.845944 8.835330 8.537891 5.235586 5.212376 37 H 9.101450 8.414813 9.218488 5.622271 6.806265 38 H 10.990920 9.137166 10.836945 6.999172 8.928239 39 H 9.422589 7.414042 9.463074 4.995981 8.072199 40 H 7.124791 6.524933 7.563239 2.752437 5.623866 41 H 3.367020 5.154825 4.126371 3.169549 4.522638 42 H 3.386795 7.796335 4.661785 6.930396 6.063019 43 H 2.135602 7.883876 3.961889 6.556511 4.572199 44 H 2.821638 5.160997 2.696256 3.633668 2.562673 45 H 4.113840 4.605330 3.796730 2.539839 3.070291 46 H 4.258936 7.389781 6.180111 2.647910 3.061401 47 H 4.432666 8.586448 6.758228 3.889094 2.512493 48 H 3.076737 7.833384 5.640762 3.742922 2.474022 36 37 38 39 40 36 H 0.000000 37 H 2.336615 0.000000 38 H 4.726909 2.457388 0.000000 39 H 6.291857 4.957340 4.303469 0.000000 40 H 4.747478 4.298098 4.956556 2.472113 0.000000 41 H 8.219286 8.790089 10.065025 7.332853 5.455443 42 H 11.095128 12.212081 13.878735 11.571537 9.507813 43 H 9.719433 11.124000 13.085615 11.529225 9.238673 44 H 5.985785 7.000179 8.945365 8.242361 6.075957 45 H 4.836341 5.447319 7.241129 6.598918 4.561313 46 H 5.816699 6.899147 8.475758 6.380782 4.040694 47 H 5.393039 7.007452 8.908441 7.556031 5.157831 48 H 6.714305 8.125850 9.936793 8.085788 5.700236 41 42 43 44 45 41 H 0.000000 42 H 4.287891 0.000000 43 H 4.950474 2.518493 0.000000 44 H 4.475668 5.984617 4.538795 0.000000 45 H 4.538501 7.176804 6.087523 1.771955 0.000000 46 H 3.518050 6.435988 6.082706 4.762078 4.411306 47 H 4.911893 6.909390 6.005918 4.906902 4.853006 48 H 3.563912 5.172147 4.573768 4.424126 4.756248 46 47 48 46 H 0.000000 47 H 1.775962 0.000000 48 H 1.774635 1.771162 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2319120 0.0729731 0.0655470 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.4766939505 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4342377453 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-13308.chk" B after Tr= 0.000027 -0.000001 -0.000003 Rot= 1.000000 0.000000 0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 5.66D-15 for 3637. Iteration 1 A*A^-1 deviation from orthogonality is 2.62D-15 for 3634 726. Iteration 1 A^-1*A deviation from unit magnitude is 5.66D-15 for 3637. Iteration 1 A^-1*A deviation from orthogonality is 2.28D-15 for 3663 3513. Error on total polarization charges = 0.01037 SCF Done: E(RwB97XD) = -1794.99735037 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 -0.000000033 0.000002022 0.000001336 2 9 0.000000491 0.000001792 0.000001254 3 9 -0.000001423 -0.000000593 -0.000000809 4 8 -0.000000218 -0.000000522 0.000000016 5 7 0.000001359 -0.000000228 0.000000125 6 7 0.000001975 -0.000001333 -0.000000371 7 7 0.000002167 -0.000001269 -0.000000391 8 7 -0.000000654 0.000000365 -0.000000086 9 7 -0.000000083 -0.000003143 -0.000001976 10 6 0.000001921 -0.000001763 -0.000000559 11 6 0.000001772 -0.000000850 -0.000000007 12 6 0.000001101 0.000000226 0.000000321 13 6 -0.000000306 0.000000792 0.000000248 14 6 -0.000000562 0.000001289 0.000000651 15 6 -0.000001811 0.000001489 0.000000497 16 6 0.000000046 0.000000937 0.000000780 17 6 0.000000105 0.000001314 0.000000839 18 6 0.000000029 0.000000462 0.000000274 19 6 -0.000000226 -0.000002384 -0.000001716 20 6 -0.000000165 -0.000000235 -0.000000190 21 6 0.000000433 -0.000000466 -0.000000034 22 6 0.000000429 -0.000001121 -0.000000601 23 6 0.000000032 -0.000001836 -0.000001031 24 6 -0.000000675 -0.000001626 -0.000001236 25 6 -0.000000250 -0.000001022 -0.000000814 26 6 -0.000000313 0.000000607 0.000000243 27 6 -0.000000725 -0.000000093 -0.000000385 28 6 -0.000001325 0.000000076 0.000000062 29 6 -0.000000830 0.000000806 0.000000151 30 6 -0.000000204 0.000001340 0.000000722 31 6 -0.000000247 0.000001229 0.000000793 32 1 0.000002300 -0.000002407 -0.000001021 33 1 0.000001796 0.000000070 0.000000376 34 1 -0.000000389 -0.000000347 -0.000000391 35 1 -0.000000318 0.000001727 0.000001077 36 1 0.000000477 0.000001464 0.000001058 37 1 0.000000934 0.000000079 0.000000344 38 1 0.000000824 -0.000001155 -0.000000503 39 1 -0.000000969 -0.000002197 -0.000001664 40 1 -0.000000957 -0.000000915 -0.000000790 41 1 -0.000001125 -0.000000551 -0.000000631 42 1 -0.000001003 0.000000797 0.000000310 43 1 -0.000000123 0.000001912 0.000001211 44 1 0.000001323 0.000000803 0.000000880 45 1 0.000001244 0.000000310 0.000000407 46 1 -0.000001967 0.000000766 0.000000043 47 1 -0.000001972 0.000001917 0.000000724 48 1 -0.000001889 0.000001462 0.000000461 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003143 RMS 0.000001084 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000000407 RMS 0.000000096 Search for a local minimum. Step number 28 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 DE= 2.76D-10 DEPred=-1.60D-11 R=-1.72D+01 Trust test=-1.72D+01 RLast= 5.81D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 0 -1 0 0 0 -1 0 0 0 0 0 0 -1 0 1 ITU= -1 1 1 1 0 -1 0 0 Eigenvalues --- 0.00026 0.00173 0.00297 0.00519 0.00773 Eigenvalues --- 0.00831 0.00997 0.01365 0.01567 0.01680 Eigenvalues --- 0.01862 0.01975 0.02040 0.02107 0.02120 Eigenvalues --- 0.02156 0.02173 0.02183 0.02202 0.02209 Eigenvalues --- 0.02218 0.02226 0.02242 0.02244 0.02260 Eigenvalues --- 0.02275 0.02313 0.02332 0.02406 0.02493 Eigenvalues --- 0.02739 0.03021 0.03572 0.04243 0.04320 Eigenvalues --- 0.04754 0.05038 0.05391 0.05559 0.05636 Eigenvalues --- 0.05747 0.06500 0.06565 0.06772 0.07580 Eigenvalues --- 0.07770 0.08472 0.08683 0.09399 0.11927 Eigenvalues --- 0.14411 0.14897 0.15481 0.15899 0.15974 Eigenvalues --- 0.15992 0.15999 0.16001 0.16003 0.16007 Eigenvalues --- 0.16023 0.16027 0.16181 0.17247 0.18347 Eigenvalues --- 0.19461 0.19696 0.21292 0.21800 0.22014 Eigenvalues --- 0.22608 0.22924 0.23133 0.23360 0.23814 Eigenvalues --- 0.24041 0.24492 0.24831 0.24910 0.24958 Eigenvalues --- 0.25093 0.25599 0.25849 0.26162 0.26964 Eigenvalues --- 0.27337 0.29097 0.29456 0.30280 0.31357 Eigenvalues --- 0.31722 0.33044 0.34158 0.34552 0.34583 Eigenvalues --- 0.34618 0.34721 0.35042 0.35138 0.35392 Eigenvalues --- 0.35427 0.35504 0.35563 0.35597 0.35601 Eigenvalues --- 0.35778 0.35917 0.36013 0.36162 0.36735 Eigenvalues --- 0.38835 0.40145 0.40699 0.41972 0.42523 Eigenvalues --- 0.42871 0.43842 0.44999 0.45814 0.46265 Eigenvalues --- 0.46693 0.46833 0.47035 0.47140 0.47737 Eigenvalues --- 0.48029 0.48482 0.49327 0.50109 0.52303 Eigenvalues --- 0.53325 0.53493 0.53884 0.55849 0.59680 Eigenvalues --- 0.62327 0.67436 1.28157 En-DIIS/RFO-DIIS IScMMF= 0 using points: 28 27 26 25 24 RFO step: Lambda=-5.62442832D-12. DidBck=T Rises=F RFO-DIIS coefs: 0.20885 0.27866 0.16834 0.23252 0.11163 Iteration 1 RMS(Cart)= 0.00000836 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27539 0.00000 0.00000 0.00000 0.00000 3.27539 R2 3.24657 0.00000 0.00000 0.00000 0.00000 3.24657 R3 2.55986 0.00000 0.00000 0.00000 0.00000 2.55986 R4 2.54146 0.00000 0.00000 0.00000 0.00000 2.54146 R5 2.65406 0.00000 0.00000 0.00000 0.00000 2.65406 R6 1.84110 0.00000 0.00000 0.00000 0.00000 1.84110 R7 2.55558 0.00000 0.00000 0.00000 0.00000 2.55558 R8 2.54013 0.00000 0.00000 0.00000 0.00000 2.54013 R9 2.73568 0.00000 0.00000 0.00000 0.00000 2.73568 R10 2.49454 0.00000 0.00000 0.00000 0.00000 2.49454 R11 2.56897 0.00000 0.00000 0.00000 0.00000 2.56897 R12 2.49730 0.00000 0.00000 0.00000 0.00000 2.49730 R13 2.46222 0.00000 0.00000 0.00000 0.00000 2.46222 R14 2.60716 0.00000 0.00000 0.00000 0.00000 2.60716 R15 2.19181 0.00000 0.00000 0.00000 0.00000 2.19181 R16 2.04249 0.00000 0.00000 0.00000 0.00000 2.04249 R17 2.04181 0.00000 0.00000 0.00000 0.00000 2.04181 R18 2.93579 0.00000 0.00000 0.00000 0.00000 2.93579 R19 2.06050 0.00000 0.00000 0.00000 0.00000 2.06050 R20 2.06040 0.00000 0.00000 0.00000 0.00000 2.06040 R21 2.95522 0.00000 0.00000 0.00000 0.00000 2.95522 R22 2.88413 0.00000 0.00000 0.00000 0.00000 2.88413 R23 2.90171 0.00000 0.00000 0.00000 0.00000 2.90171 R24 2.84683 0.00000 0.00000 0.00000 0.00000 2.84683 R25 2.06379 0.00000 0.00000 0.00000 0.00000 2.06379 R26 2.06364 0.00000 0.00000 0.00000 0.00000 2.06364 R27 2.06424 0.00000 0.00000 0.00000 0.00000 2.06424 R28 2.06410 0.00000 0.00000 0.00000 0.00000 2.06410 R29 2.58135 0.00000 0.00000 0.00000 0.00000 2.58135 R30 2.04049 0.00000 0.00000 0.00000 0.00000 2.04049 R31 2.78674 0.00000 0.00000 0.00000 0.00000 2.78674 R32 2.71258 0.00000 0.00000 0.00000 0.00000 2.71258 R33 2.64609 0.00000 0.00000 0.00000 0.00000 2.64609 R34 2.64535 0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000048 0.000006 NO RMS Displacement 0.000008 0.000004 NO Predicted change in Energy=-1.181120D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992894 7.927715 6.677253 2 9 0 -2.007025 10.812327 2.835648 3 9 0 2.412049 9.469460 -0.000100 4 8 0 1.072988 8.393438 4.471217 5 7 0 1.117240 11.169709 5.084432 6 7 0 2.151763 10.906565 5.914726 7 7 0 2.699627 12.550880 4.462358 8 7 0 -0.511386 7.358176 6.486225 9 7 0 3.789794 4.281858 11.978582 10 6 0 3.071499 11.759350 5.503160 11 6 0 1.464043 12.145331 4.227283 12 6 0 -0.104892 10.396142 5.145312 13 6 0 -0.064483 9.169023 4.193432 14 6 0 -1.365195 8.319442 4.372161 15 6 0 -1.373754 7.104236 3.433538 16 6 0 -1.499383 7.859309 5.800360 17 6 0 -2.209257 7.235682 8.040546 18 6 0 -0.890945 7.007105 7.765331 19 6 0 2.997851 4.744219 11.268426 20 6 0 0.109685 6.428970 8.681395 21 6 0 -0.108381 6.398467 10.064223 22 6 0 0.832838 5.843617 10.916360 23 6 0 2.017512 5.316153 10.389616 24 6 0 2.251268 5.348884 9.010527 25 6 0 1.300587 5.902563 8.167333 26 6 0 0.062460 9.652385 2.751355 27 6 0 1.187989 9.325466 1.997139 28 6 0 1.313268 9.799689 0.701571 29 6 0 0.352946 10.600269 0.105806 30 6 0 -0.775599 10.932573 0.846858 31 6 0 -0.899267 10.457740 2.141290 32 1 0 4.042579 11.816683 5.974248 33 1 0 0.794564 12.524727 3.468805 34 1 0 0.904680 7.946526 5.320417 35 1 0 -2.219796 8.957031 4.135841 36 1 0 -2.757772 7.022076 8.945767 37 1 0 -1.011545 6.825611 10.485842 38 1 0 0.658262 5.825476 11.985916 39 1 0 3.169974 4.940369 8.605423 40 1 0 1.475396 5.924218 7.098177 41 1 0 1.961303 8.705451 2.430151 42 1 0 0.485450 10.953805 -0.909425 43 1 0 -1.558928 11.555842 0.432543 44 1 0 -0.946226 11.045164 4.900705 45 1 0 -0.210284 10.061440 6.177616 46 1 0 -0.494576 6.482324 3.614665 47 1 0 -2.270358 6.502876 3.599945 48 1 0 -1.365033 7.426645 2.389964 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.904167 0.000000 3 F 8.727968 5.419683 0.000000 4 O 4.649182 4.244124 4.789946 0.000000 5 N 5.471819 3.865978 5.515418 2.843531 0.000000 6 N 5.993537 5.175434 6.092470 3.092456 1.352357 7 N 7.660561 5.274592 5.430596 4.464342 2.190560 8 N 2.553184 5.243549 7.421348 2.764465 4.375526 9 N 9.348862 12.642918 13.126242 8.980348 10.105164 10 C 7.268891 5.814110 5.997027 4.048248 2.083779 11 C 6.607187 3.970120 5.092128 3.780096 1.344178 12 C 4.096405 3.020905 5.802499 2.419221 1.447660 13 C 4.035567 2.884007 4.879465 1.404470 2.488592 14 C 2.848912 2.997882 5.891246 2.441316 3.846276 15 C 3.717717 3.808995 5.631736 2.953872 5.045648 16 C 1.733262 4.215155 7.178943 2.944317 4.279955 17 C 1.718012 6.318564 9.539299 4.985342 5.939761 18 C 2.539612 6.326700 8.790613 4.078007 5.342968 19 C 8.191615 11.531803 12.233183 7.951350 9.114023 20 C 3.986078 7.607039 9.482289 4.744754 6.035554 21 C 4.704315 8.679822 10.820081 6.054524 7.004656 22 C 6.078628 9.902061 11.610760 6.935353 7.903134 23 C 6.760626 10.171886 11.196063 6.737155 7.951074 24 C 6.292517 9.279623 9.909409 5.591331 7.112119 25 C 4.975496 7.966991 8.981373 4.462907 6.105794 26 C 5.265201 2.373886 3.622780 2.358821 2.976252 27 C 6.429382 3.622425 2.346917 2.646311 3.596889 28 C 7.599742 4.074808 1.344884 4.030571 4.596177 29 C 7.843539 3.614757 2.351563 4.944227 5.069036 30 C 6.923805 2.342254 3.608204 4.795879 4.647161 31 C 5.599934 1.354619 4.065349 3.685064 3.638033 32 H 8.069459 6.888922 6.622757 4.774534 3.125373 33 H 6.765464 3.343965 4.897369 4.260270 2.133177 34 H 4.127038 4.781727 5.735799 0.974268 3.238792 35 H 2.848850 2.275500 6.230777 3.357460 4.114800 36 H 2.453899 7.229328 10.618158 6.047889 6.865019 37 H 4.432350 8.683914 11.343099 6.555843 7.251079 38 H 6.777334 10.756387 12.649861 7.952178 8.740822 39 H 7.114986 9.724789 9.754083 5.780372 7.444177 40 H 4.914956 7.361387 7.989468 3.627658 5.630153 41 H 6.571667 4.511206 2.587084 2.247755 3.718899 42 H 8.877712 4.500890 2.596523 5.987653 6.030928 43 H 7.363149 2.555096 4.506531 5.765298 5.380618 44 H 4.130794 2.333232 6.146441 3.360555 2.075370 45 H 3.541940 3.867928 6.737303 2.709394 2.045882 46 H 4.208347 4.652235 5.517063 2.615969 5.170081 47 H 3.467283 4.384617 6.609530 3.938439 5.954734 48 H 4.613225 3.474713 4.914453 3.348170 5.237591 6 7 8 9 10 6 N 0.000000 7 N 2.261260 0.000000 8 N 4.473258 6.432014 0.000000 9 N 9.129088 11.227591 7.624295 0.000000 10 C 1.320054 1.359440 5.759671 9.917657 0.000000 11 C 2.203398 1.321514 5.649955 11.283881 2.088243 12 C 2.438241 3.602033 3.345523 9.962260 3.475032 13 C 3.300553 4.376023 2.955637 9.967367 4.273120 14 C 4.630519 5.868218 2.474326 10.036615 5.726812 15 C 5.748327 6.878722 3.182304 10.375250 6.761189 16 C 4.757069 6.436828 1.302951 8.885042 6.015945 17 C 6.083830 8.071672 2.305143 7.760272 7.401910 18 C 5.280966 7.384800 1.379648 6.862053 6.588036 19 C 8.206856 10.361248 6.482050 1.159858 9.080517 20 C 5.645653 7.873109 2.463316 5.387461 6.876516 21 C 6.530660 8.781684 3.726328 4.831208 7.723600 22 C 7.238048 9.493493 4.871029 3.508703 8.325276 23 C 7.162078 9.377576 5.079532 2.595297 8.154945 24 C 6.362523 8.529689 4.247542 3.509268 7.353127 25 C 5.553267 7.738492 2.868481 4.832024 6.673522 26 C 3.993128 4.275915 4.420627 11.308284 4.589776 27 C 4.333154 4.331933 5.187484 11.482011 4.665145 28 C 5.394927 4.861539 6.538544 12.796508 5.476030 29 C 6.088770 5.318961 7.208882 13.881537 6.153489 30 C 5.852641 5.269530 6.681959 13.747367 6.096299 31 C 4.873299 4.766616 5.351281 12.526018 5.363146 32 H 2.099296 2.151366 6.393669 9.637921 1.080837 33 H 3.231557 2.148742 6.124016 12.220171 3.147829 34 H 3.266535 5.015792 1.926267 8.129258 4.389319 35 H 5.106431 6.101072 3.316520 10.930736 6.141690 36 H 6.955573 8.969494 3.347919 7.718639 8.262790 37 H 6.896071 9.101310 4.065799 5.634874 8.114194 38 H 8.056511 10.295734 5.827851 3.491318 9.113764 39 H 6.623602 8.677908 4.887659 3.492280 7.492145 40 H 5.165444 7.235947 2.525475 5.645541 6.256228 41 H 4.125947 4.411611 4.937719 10.681015 4.472384 42 H 7.024803 6.025718 8.283590 14.884028 6.961163 43 H 6.651700 5.946831 7.440753 14.657103 6.869747 44 H 3.262664 3.968825 4.036934 10.875133 4.124939 45 H 2.522422 4.196070 2.737432 9.113473 3.756047 46 H 5.645113 6.910056 3.002208 9.651579 6.643064 47 H 6.656263 7.875459 3.486565 10.576385 7.732281 48 H 6.074672 6.861053 4.184824 11.331527 6.938813 11 12 13 14 15 11 C 0.000000 12 C 2.522695 0.000000 13 C 3.346034 1.553554 0.000000 14 C 4.760568 2.549277 1.563837 0.000000 15 C 5.839157 3.921329 2.560268 1.535516 0.000000 16 C 5.443018 2.968032 2.521211 1.506480 2.487522 17 C 7.220717 4.774855 4.810213 3.917145 4.684001 18 C 6.668217 4.355222 4.256219 3.668889 4.359698 19 C 10.329895 8.891782 8.888888 8.909370 9.277181 20 C 7.372258 5.318683 5.261182 4.931395 5.495141 21 C 8.340793 6.338541 6.491848 6.137531 6.787139 22 C 9.211610 7.410116 7.553891 7.334003 7.902584 23 C 9.215115 7.603526 7.587622 7.528095 7.942603 24 C 8.348104 6.779837 6.569670 6.589192 6.879306 25 C 7.383960 5.594662 5.322130 5.229821 5.568207 26 C 3.218319 2.512411 1.526217 2.538099 3.003522 27 C 3.605744 3.567756 2.533153 3.629265 3.682340 28 C 4.237383 4.702527 3.806445 4.778967 4.684996 29 C 4.539639 5.064376 4.351023 5.133806 5.126162 30 C 4.232499 4.383413 3.849072 4.427623 4.658848 31 C 3.575550 3.107889 2.562995 3.125091 3.625056 32 H 3.131892 4.461679 5.200900 6.636369 7.615708 33 H 1.080477 2.854920 3.538897 4.813007 5.838199 34 H 4.374676 2.655281 1.924544 2.488089 3.075877 35 H 4.872811 2.750072 2.166479 1.092112 2.154499 36 H 8.144664 5.732849 5.869231 4.953817 5.683918 37 H 8.578899 6.487833 6.781071 6.303467 7.067094 38 H 10.039235 8.262401 8.510257 8.263384 8.882989 39 H 8.601732 7.243106 6.914398 7.064446 7.216383 40 H 6.851599 5.129240 4.619257 4.608386 4.789539 41 H 3.912765 3.807847 2.725411 3.871175 3.833181 42 H 5.363128 6.108954 5.433877 6.185459 6.094025 43 H 4.887320 5.066489 4.698357 5.102196 5.371876 44 H 2.733726 1.090368 2.190344 2.807927 4.226851 45 H 3.309044 1.090315 2.180516 2.761892 4.198652 46 H 6.023382 4.220510 2.781781 2.169511 1.092032 47 H 6.795337 4.715393 3.510905 2.171532 1.092349 48 H 5.800466 4.242383 2.824856 2.173980 1.092277 16 17 18 19 20 16 C 0.000000 17 C 2.431309 0.000000 18 C 2.226558 1.365993 0.000000 19 C 7.734898 6.613666 5.702198 0.000000 20 C 3.596572 2.537511 1.474677 4.227603 0.000000 21 C 4.716934 3.034778 2.503547 3.719586 1.400248 22 C 5.972916 4.411632 3.775462 2.453550 2.420879 23 C 6.316444 5.202720 4.266768 1.435438 2.792165 24 C 5.538482 4.939347 3.764799 2.453797 2.421010 25 C 4.155869 3.756632 2.486851 3.720114 1.399861 26 C 3.866639 6.243131 5.748603 10.259002 6.749667 27 C 4.882220 7.240942 6.555059 10.498581 7.364218 28 C 6.137892 8.534803 7.909095 11.834443 8.745738 29 C 6.585737 8.991409 8.551399 12.879944 9.539373 30 C 5.874181 8.214105 7.955368 12.694241 9.079986 31 C 4.527778 6.848281 6.598242 11.451484 7.747383 32 H 6.812076 8.021260 7.118966 8.896040 7.198871 33 H 5.697759 7.609057 7.193416 11.234985 8.049746 34 H 2.453053 4.195355 3.175592 7.072126 3.772422 35 H 2.120050 4.267303 4.329117 9.790067 5.699091 36 H 3.489712 1.079779 2.208777 6.611398 2.940064 37 H 4.822889 2.753570 2.729224 4.584745 2.161136 38 H 6.859520 5.077134 4.648616 2.675366 3.403675 39 H 6.179926 5.875685 4.633381 2.675760 3.403980 40 H 3.778653 4.023016 2.686505 4.593609 2.150934 41 H 4.904142 7.143551 6.283617 9.740683 6.905715 42 H 7.650926 10.059217 9.629242 13.898604 10.611275 43 H 6.517772 8.773164 8.654883 13.585979 9.854575 44 H 3.356341 5.095684 4.951268 9.788029 6.059522 45 H 2.579433 3.930815 3.509003 8.030026 4.423361 46 H 2.771820 4.805839 4.202443 8.590583 5.102913 47 H 2.697432 4.501075 4.416726 9.468501 5.611702 48 H 3.440356 5.716489 5.412517 10.249744 6.538520 21 22 23 24 25 21 C 0.000000 22 C 1.385601 0.000000 23 C 2.407635 1.399689 0.000000 24 C 2.789237 2.426706 1.399143 0.000000 25 C 2.414395 2.789160 2.407571 1.386121 0.000000 26 C 8.005947 9.042538 8.998231 7.904949 6.702756 27 C 8.679040 9.581331 9.337899 8.132120 7.056928 28 C 10.062238 10.964635 10.698423 9.472499 8.421719 29 C 10.818411 11.820495 11.681156 10.510696 9.378416 30 C 10.293838 11.396465 11.419714 10.343355 9.121453 31 C 8.937341 10.064401 10.147827 9.122099 7.867795 32 H 7.957099 8.390734 8.115002 7.366153 6.877860 33 H 9.046872 10.005237 10.067609 9.182885 8.135434 34 H 5.091804 5.978458 5.818422 4.709348 3.526962 35 H 6.793381 8.061474 8.385730 7.534699 6.162451 36 H 2.942636 4.261981 5.272401 5.281501 4.281302 37 H 1.084398 2.133403 3.385691 3.873399 3.401978 38 H 2.146850 1.083862 2.157578 3.408482 3.872996 39 H 3.873211 3.408591 2.157019 1.083981 2.147638 40 H 3.395686 3.872711 3.390752 2.142444 1.083569 41 H 8.239224 9.026586 8.651218 7.392696 6.419344 42 H 11.896414 12.887353 12.720010 11.529904 10.419550 43 H 11.021427 12.176226 12.282831 11.252809 9.998168 44 H 6.996833 8.149187 8.469559 7.717655 6.493486 45 H 5.341672 6.429138 6.724713 6.024351 4.851593 46 H 6.461654 7.448807 7.319187 6.159518 4.928034 47 H 6.817033 7.974608 8.117498 7.145012 5.828641 48 H 7.844142 8.946286 8.938132 7.824741 6.542656 26 27 28 29 30 26 C 0.000000 27 C 1.393748 0.000000 28 C 2.405792 1.385308 0.000000 29 C 2.825208 2.428901 1.384949 0.000000 30 C 2.443018 2.785968 2.380735 1.390395 0.000000 31 C 1.394882 2.378963 2.720502 2.394065 1.384310 32 H 5.559908 5.492926 6.270448 7.037874 7.091306 33 H 3.049764 3.543425 3.918223 3.899787 3.446009 34 H 3.196774 3.609143 4.993485 5.876983 5.634939 35 H 2.758443 4.040147 4.998682 5.055731 4.099498 36 H 7.296778 8.316133 9.604960 10.031199 9.209415 37 H 8.304602 9.118404 10.487223 11.129017 10.480116 38 H 10.013857 10.597462 11.981646 12.807376 12.337626 39 H 8.132026 8.174763 9.462094 10.593092 10.567374 40 H 5.898345 6.137726 7.480784 8.486378 8.320432 41 H 2.146034 1.081634 2.145995 3.402900 3.867496 42 H 3.908187 3.404873 2.147690 1.083161 2.162226 43 H 3.410123 3.868862 3.377271 2.162207 1.083386 44 H 2.752632 3.992860 4.928412 4.987669 4.058999 45 H 3.461355 4.469140 5.690061 6.121638 5.430970 46 H 3.332398 3.678433 4.770673 5.476117 5.248280 47 H 4.010181 4.743012 5.666738 5.989938 5.425496 48 H 2.668756 3.205893 3.956678 4.270916 3.875583 31 32 33 34 35 31 C 0.000000 32 H 6.400010 0.000000 33 H 2.983923 4.162712 0.000000 34 H 4.434780 5.025139 4.939688 0.000000 35 H 2.823856 7.125636 4.718025 3.490944 0.000000 36 H 7.845938 8.835324 8.537879 5.235583 5.212375 37 H 9.101457 8.414835 9.218501 5.622275 6.806271 38 H 10.990925 9.137194 10.836961 6.999175 8.928244 39 H 9.422586 7.414055 9.463081 4.995979 8.072197 40 H 7.124787 6.524936 7.563240 2.752432 5.623863 41 H 3.367020 5.154813 4.126373 3.169551 4.522639 42 H 3.386795 7.796324 4.661786 6.930397 6.063017 43 H 2.135602 7.883870 3.961888 6.556511 4.572197 44 H 2.821639 5.160999 2.696256 3.633671 2.562674 45 H 4.113840 4.605332 3.796730 2.539841 3.070294 46 H 4.258937 7.389776 6.180113 2.647903 3.061402 47 H 4.432665 8.586445 6.758228 3.889089 2.512492 48 H 3.076738 7.833376 5.640763 3.742916 2.474023 36 37 38 39 40 36 H 0.000000 37 H 2.336608 0.000000 38 H 4.726907 2.457386 0.000000 39 H 6.291861 4.957340 4.303469 0.000000 40 H 4.747483 4.298099 4.956556 2.472113 0.000000 41 H 8.219286 8.790095 10.065029 7.332851 5.455440 42 H 11.095125 12.212087 13.878741 11.571534 9.507809 43 H 9.719426 11.124007 13.085620 11.529222 9.238668 44 H 5.985771 7.000188 8.945375 8.242363 6.075954 45 H 4.836330 5.447331 7.241140 6.598921 4.561310 46 H 5.816703 6.899142 8.475749 6.380769 4.040684 47 H 5.393047 7.007449 8.908434 7.556021 5.157824 48 H 6.714309 8.125849 9.936788 8.085776 5.700227 41 42 43 44 45 41 H 0.000000 42 H 4.287891 0.000000 43 H 4.950474 2.518493 0.000000 44 H 4.475670 5.984618 4.538797 0.000000 45 H 4.538501 7.176804 6.087524 1.771955 0.000000 46 H 3.518055 6.435991 6.082707 4.762078 4.411304 47 H 4.911894 6.909389 6.005916 4.906901 4.853006 48 H 3.563912 5.172148 4.573769 4.424127 4.756248 46 47 48 46 H 0.000000 47 H 1.775962 0.000000 48 H 1.774635 1.771162 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2319122 0.0729730 0.0655470 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.4768484618 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4343922406 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-13308.chk" B after Tr= -0.000017 0.000003 -0.000001 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 7.11D-15 for 3663. Iteration 1 A*A^-1 deviation from orthogonality is 2.61D-15 for 3245 386. Iteration 1 A^-1*A deviation from unit magnitude is 6.88D-15 for 3663. Iteration 1 A^-1*A deviation from orthogonality is 2.39D-15 for 2932 913. Error on total polarization charges = 0.01037 SCF Done: E(RwB97XD) = -1794.99735037 A.U. after 3 cycles NFock= 3 Conv=0.43D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000023 0.000001824 0.000001255 2 9 0.000000389 0.000001901 0.000001276 3 9 -0.000001619 -0.000000548 -0.000000689 4 8 -0.000000445 -0.000000391 -0.000000425 5 7 0.000001559 -0.000000599 0.000000079 6 7 0.000001692 -0.000001238 -0.000000349 7 7 0.000002132 -0.000001437 -0.000000499 8 7 -0.000000365 0.000000539 0.000000176 9 7 -0.000000100 -0.000003079 -0.000001970 10 6 0.000001948 -0.000001663 -0.000000581 11 6 0.000001806 -0.000000461 0.000000094 12 6 0.000001182 0.000000481 0.000000449 13 6 -0.000000077 0.000000372 0.000000429 14 6 -0.000000486 0.000001319 0.000000618 15 6 -0.000001844 0.000001363 0.000000459 16 6 -0.000000152 0.000001034 0.000000729 17 6 0.000000132 0.000001163 0.000000910 18 6 -0.000000061 0.000000499 0.000000195 19 6 -0.000000102 -0.000002497 -0.000001637 20 6 -0.000000152 -0.000000303 -0.000000162 21 6 0.000000484 -0.000000318 -0.000000032 22 6 0.000000344 -0.000001040 -0.000000561 23 6 0.000000006 -0.000001793 -0.000001080 24 6 -0.000000668 -0.000001644 -0.000001358 25 6 -0.000000409 -0.000001134 -0.000000808 26 6 -0.000000218 0.000000603 0.000000232 27 6 -0.000000880 -0.000000100 -0.000000239 28 6 -0.000001052 0.000000016 -0.000000243 29 6 -0.000000845 0.000000806 0.000000281 30 6 -0.000000266 0.000001374 0.000000773 31 6 -0.000000128 0.000001197 0.000000655 32 1 0.000002278 -0.000002417 -0.000000992 33 1 0.000001792 0.000000004 0.000000365 34 1 -0.000000456 -0.000000282 -0.000000306 35 1 -0.000000269 0.000001734 0.000001103 36 1 0.000000463 0.000001406 0.000001049 37 1 0.000000926 0.000000147 0.000000311 38 1 0.000000868 -0.000001107 -0.000000488 39 1 -0.000000979 -0.000002248 -0.000001658 40 1 -0.000000977 -0.000000956 -0.000000827 41 1 -0.000001120 -0.000000603 -0.000000597 42 1 -0.000000978 0.000000797 0.000000291 43 1 -0.000000100 0.000001926 0.000001212 44 1 0.000001351 0.000000814 0.000000898 45 1 0.000001220 0.000000306 0.000000396 46 1 -0.000001976 0.000000807 0.000000059 47 1 -0.000001976 0.000001926 0.000000731 48 1 -0.000001896 0.000001500 0.000000474 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003079 RMS 0.000001080 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000000262 RMS 0.000000060 Search for a local minimum. Step number 29 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 DE= -2.29D-10 DEPred=-1.18D-11 R= 1.94D+01 Trust test= 1.94D+01 RLast= 4.51D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 0 -1 0 0 0 -1 0 0 0 0 0 0 -1 0 ITU= 1 -1 1 1 1 0 -1 0 0 Eigenvalues --- 0.00004 0.00289 0.00470 0.00512 0.00766 Eigenvalues --- 0.00803 0.00945 0.01179 0.01302 0.01582 Eigenvalues --- 0.01836 0.01889 0.02031 0.02062 0.02132 Eigenvalues --- 0.02145 0.02171 0.02179 0.02206 0.02209 Eigenvalues --- 0.02217 0.02223 0.02243 0.02251 0.02256 Eigenvalues --- 0.02275 0.02280 0.02321 0.02426 0.02484 Eigenvalues --- 0.02575 0.02985 0.03396 0.03610 0.04281 Eigenvalues --- 0.04693 0.04849 0.05451 0.05578 0.05660 Eigenvalues --- 0.05671 0.06286 0.06532 0.06955 0.07041 Eigenvalues --- 0.08029 0.08483 0.08639 0.09314 0.10875 Eigenvalues --- 0.14021 0.14563 0.15496 0.15931 0.15952 Eigenvalues --- 0.15979 0.15991 0.16001 0.16001 0.16006 Eigenvalues --- 0.16018 0.16028 0.16202 0.16959 0.17656 Eigenvalues --- 0.19082 0.19486 0.20751 0.21883 0.22149 Eigenvalues --- 0.22577 0.22930 0.23400 0.23582 0.23993 Eigenvalues --- 0.24516 0.24640 0.24795 0.24945 0.25064 Eigenvalues --- 0.25098 0.25696 0.25837 0.26422 0.26927 Eigenvalues --- 0.27297 0.28184 0.29166 0.29928 0.31392 Eigenvalues --- 0.32287 0.33114 0.34132 0.34491 0.34590 Eigenvalues --- 0.34623 0.34738 0.34957 0.35146 0.35351 Eigenvalues --- 0.35464 0.35507 0.35561 0.35595 0.35639 Eigenvalues --- 0.35791 0.35911 0.36027 0.36199 0.36905 Eigenvalues --- 0.38806 0.39720 0.40776 0.41479 0.42549 Eigenvalues --- 0.42812 0.43737 0.44821 0.45786 0.46399 Eigenvalues --- 0.46612 0.46886 0.47026 0.47247 0.47697 Eigenvalues --- 0.48007 0.48547 0.49640 0.49834 0.52349 Eigenvalues --- 0.53094 0.53314 0.53779 0.55656 0.59569 Eigenvalues --- 0.61988 0.67394 1.27749 Eigenvalue 1 is 4.38D-05 Eigenvector: D67 D65 D27 D63 D2 1 0.27498 0.25657 0.25488 0.24298 -0.24178 D30 D31 D36 D32 D37 1 0.22122 0.20063 0.19832 0.18591 0.17773 En-DIIS/RFO-DIIS IScMMF= 0 using points: 29 28 27 26 25 RFO step: Lambda=-2.81130080D-12. DidBck=T Rises=F RFO-DIIS coefs: 0.23605 0.30413 0.23606 0.04833 0.17543 Iteration 1 RMS(Cart)= 0.00001069 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27539 0.00000 0.00000 0.00000 0.00000 3.27539 R2 3.24657 0.00000 0.00000 0.00000 0.00000 3.24657 R3 2.55986 0.00000 0.00000 0.00000 0.00000 2.55986 R4 2.54146 0.00000 0.00000 0.00000 0.00000 2.54146 R5 2.65406 0.00000 0.00000 0.00000 0.00000 2.65406 R6 1.84110 0.00000 0.00000 0.00000 0.00000 1.84110 R7 2.55558 0.00000 0.00000 0.00000 0.00000 2.55558 R8 2.54013 0.00000 0.00000 0.00000 0.00000 2.54013 R9 2.73568 0.00000 0.00000 0.00000 0.00000 2.73568 R10 2.49454 0.00000 0.00000 0.00000 0.00000 2.49454 R11 2.56897 0.00000 0.00000 0.00000 0.00000 2.56897 R12 2.49730 0.00000 0.00000 0.00000 0.00000 2.49730 R13 2.46222 0.00000 0.00000 0.00000 0.00000 2.46222 R14 2.60716 0.00000 0.00000 0.00000 0.00000 2.60716 R15 2.19181 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000052 0.000006 NO RMS Displacement 0.000011 0.000004 NO Predicted change in Energy=-6.139210D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992899 7.927701 6.677247 2 9 0 -2.007018 10.812338 2.835654 3 9 0 2.412039 9.469446 -0.000107 4 8 0 1.072986 8.393429 4.471211 5 7 0 1.117249 11.169703 5.084433 6 7 0 2.151773 10.906558 5.914724 7 7 0 2.699631 12.550881 4.462364 8 7 0 -0.511387 7.358178 6.486225 9 7 0 3.789802 4.281885 11.978588 10 6 0 3.071507 11.759346 5.503160 11 6 0 1.464047 12.145330 4.227288 12 6 0 -0.104885 10.396138 5.145314 13 6 0 -0.064482 9.169020 4.193432 14 6 0 -1.365198 8.319444 4.372161 15 6 0 -1.373763 7.104240 3.433536 16 6 0 -1.499385 7.859309 5.800359 17 6 0 -2.209263 7.235665 8.040539 18 6 0 -0.890948 7.007097 7.765327 19 6 0 2.997856 4.744238 11.268430 20 6 0 0.109682 6.428967 8.681393 21 6 0 -0.108388 6.398460 10.064220 22 6 0 0.832834 5.843616 10.916358 23 6 0 2.017514 5.316165 10.389617 24 6 0 2.251274 5.348900 9.010529 25 6 0 1.300590 5.902570 8.167333 26 6 0 0.062459 9.652384 2.751356 27 6 0 1.187984 9.325457 1.997136 28 6 0 1.313263 9.799682 0.701569 29 6 0 0.352946 10.600271 0.105807 30 6 0 -0.775594 10.932582 0.846863 31 6 0 -0.899263 10.457747 2.141294 32 1 0 4.042588 11.816680 5.974247 33 1 0 0.794566 12.524728 3.468814 34 1 0 0.904681 7.946519 5.320413 35 1 0 -2.219797 8.957036 4.135844 36 1 0 -2.757779 7.022052 8.945758 37 1 0 -1.011556 6.825597 10.485836 38 1 0 0.658254 5.825471 11.985914 39 1 0 3.169986 4.940395 8.605427 40 1 0 1.475403 5.924231 7.098178 41 1 0 1.961294 8.705434 2.430144 42 1 0 0.485450 10.953808 -0.909423 43 1 0 -1.558920 11.555857 0.432550 44 1 0 -0.946217 11.045162 4.900710 45 1 0 -0.210275 10.061433 6.177619 46 1 0 -0.494590 6.482322 3.614662 47 1 0 -2.270371 6.502884 3.599941 48 1 0 -1.365040 7.426649 2.389962 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.904175 0.000000 3 F 8.727966 5.419683 0.000000 4 O 4.649185 4.244125 4.789943 0.000000 5 N 5.471833 3.865975 5.515424 2.843536 0.000000 6 N 5.993554 5.175432 6.092475 3.092463 1.352357 7 N 7.660574 5.274586 5.430616 4.464354 2.190560 8 N 2.553184 5.243549 7.421345 2.764464 4.375522 9 N 9.348862 12.642910 13.126238 8.980344 10.105144 10 C 7.268907 5.814106 5.997040 4.048259 2.083779 11 C 6.607198 3.970115 5.092142 3.780104 1.344178 12 C 4.096416 3.020905 5.802501 2.419222 1.447660 13 C 4.035572 2.884008 4.879465 1.404470 2.488594 14 C 2.848911 2.997885 5.891243 2.441316 3.846277 15 C 3.717708 3.808998 5.631731 2.953872 5.045651 16 C 1.733262 4.215157 7.178940 2.944318 4.279956 17 C 1.718012 6.318570 9.539297 4.985346 5.939772 18 C 2.539612 6.326702 8.790612 4.078009 5.342971 19 C 8.191614 11.531796 12.233180 7.951346 9.114006 20 C 3.986078 7.607038 9.482288 4.744755 6.035552 21 C 4.704314 8.679820 10.820081 6.054526 7.004657 22 C 6.078627 9.902058 11.610760 6.935355 7.903129 23 C 6.760625 10.171880 11.196060 6.737152 7.951061 24 C 6.292517 9.279617 9.909404 5.591326 7.112102 25 C 4.975496 7.966988 8.981369 4.462903 6.105782 26 C 5.265204 2.373887 3.622781 2.358820 2.976254 27 C 6.429382 3.622426 2.346917 2.646308 3.596894 28 C 7.599742 4.074808 1.344884 4.030569 4.596181 29 C 7.843541 3.614757 2.351563 4.944225 5.069036 30 C 6.923809 2.342254 3.608203 4.795878 4.647158 31 C 5.599939 1.354619 4.065349 3.685063 3.638031 32 H 8.069476 6.888919 6.622771 4.774547 3.125373 33 H 6.765471 3.343957 4.897385 4.260276 2.133176 34 H 4.127043 4.781729 5.735796 0.974268 3.238794 35 H 2.848850 2.275503 6.230775 3.357461 4.114801 36 H 2.453900 7.229335 10.618156 6.047892 6.865033 37 H 4.432348 8.683913 11.343101 6.555847 7.251085 38 H 6.777333 10.756384 12.649862 7.952180 8.740820 39 H 7.114986 9.724782 9.754076 5.780363 7.444153 40 H 4.914957 7.361384 7.989461 3.627649 5.630135 41 H 6.571665 4.511207 2.587084 2.247753 3.718909 42 H 8.877714 4.500890 2.596524 5.987651 6.030928 43 H 7.363155 2.555096 4.506531 5.765298 5.380614 44 H 4.130806 2.333231 6.146444 3.360556 2.075369 45 H 3.541954 3.867929 6.737304 2.709396 2.045883 46 H 4.208336 4.652240 5.517060 2.615970 5.170086 47 H 3.467270 4.384619 6.609523 3.938439 5.954736 48 H 4.613219 3.474718 4.914445 3.348168 5.237593 6 7 8 9 10 6 N 0.000000 7 N 2.261260 0.000000 8 N 4.473257 6.432014 0.000000 9 N 9.129067 11.227572 7.624293 0.000000 10 C 1.320054 1.359440 5.759672 9.917637 0.000000 11 C 2.203398 1.321514 5.649952 11.283862 2.088243 12 C 2.438242 3.602034 3.345517 9.962243 3.475033 13 C 3.300556 4.376028 2.955634 9.967359 4.273126 14 C 4.630523 5.868222 2.474326 10.036614 5.726817 15 C 5.748332 6.878729 3.182308 10.375259 6.761197 16 C 4.757074 6.436832 1.302952 8.885041 6.015951 17 C 6.083845 8.071684 2.305143 7.760271 7.401926 18 C 5.280973 7.384806 1.379648 6.862052 6.588044 19 C 8.206839 10.361233 6.482049 1.159858 9.080501 20 C 5.645654 7.873111 2.463316 5.387460 6.876519 21 C 6.530665 8.781687 3.726327 4.831208 7.723606 22 C 7.238047 9.493491 4.871028 3.508702 8.325277 23 C 7.162066 9.377565 5.079531 2.595297 8.154934 24 C 6.362505 8.529675 4.247541 3.509268 7.353111 25 C 5.553256 7.738485 2.868481 4.832024 6.673514 26 C 3.993129 4.275921 4.420625 11.308277 4.589780 27 C 4.333159 4.331949 5.187482 11.482005 4.665156 28 C 5.394929 4.861552 6.538542 12.796503 5.476037 29 C 6.088769 5.318965 7.208881 13.881530 6.153490 30 C 5.852638 5.269528 6.681958 13.747360 6.096296 31 C 4.873297 4.766614 5.351280 12.526011 5.363144 32 H 2.099296 2.151366 6.393672 9.637901 1.080837 33 H 3.231557 2.148743 6.124012 12.220153 3.147829 34 H 3.266538 5.015799 1.926269 8.129253 4.389325 35 H 5.106434 6.101074 3.316519 10.930733 6.141692 36 H 6.955591 8.969509 3.347919 7.718638 8.262808 37 H 6.896083 9.101319 4.065797 5.634874 8.114207 38 H 8.056512 10.295735 5.827850 3.491318 9.113768 39 H 6.623575 8.677886 4.887658 3.492280 7.492120 40 H 5.165426 7.235934 2.525475 5.645541 6.256213 41 H 4.125957 4.411634 4.937716 10.681011 4.472402 42 H 7.024802 6.025722 8.283588 14.884022 6.961164 43 H 6.651696 5.946825 7.440753 14.657096 6.869741 44 H 3.262664 3.968821 4.036927 10.875115 4.124937 45 H 2.522424 4.196069 2.737425 9.113453 3.756048 46 H 5.645120 6.910069 3.002212 9.651589 6.643075 47 H 6.656269 7.875465 3.486572 10.576400 7.732289 48 H 6.074676 6.861060 4.184827 11.331534 6.938819 11 12 13 14 15 11 C 0.000000 12 C 2.522696 0.000000 13 C 3.346038 1.553554 0.000000 14 C 4.760570 2.549277 1.563837 0.000000 15 C 5.839161 3.921330 2.560269 1.535517 0.000000 16 C 5.443019 2.968032 2.521211 1.506479 2.487522 17 C 7.220727 4.774863 4.810216 3.917144 4.683995 18 C 6.668220 4.355222 4.256219 3.668888 4.359698 19 C 10.329879 8.891767 8.888882 8.909369 9.277189 20 C 7.372256 5.318678 5.261181 4.931394 5.495144 21 C 8.340793 6.338538 6.491847 6.137530 6.787140 22 C 9.211606 7.410109 7.553889 7.334002 7.902587 23 C 9.215103 7.603513 7.587616 7.528094 7.942609 24 C 8.348088 6.779821 6.569663 6.589192 6.879314 25 C 7.383950 5.594650 5.322125 5.229821 5.568214 26 C 3.218323 2.512411 1.526216 2.538099 3.003521 27 C 3.605756 3.567757 2.533152 3.629262 3.682336 28 C 4.237393 4.702529 3.806445 4.778965 4.684993 29 C 4.539643 5.064377 4.351022 5.133806 5.126162 30 C 4.232497 4.383413 3.849072 4.427624 4.658850 31 C 3.575548 3.107888 2.562995 3.125093 3.625059 32 H 3.131892 4.461681 5.200907 6.636376 7.615718 33 H 1.080477 2.854919 3.538899 4.813007 5.838201 34 H 4.374680 2.655280 1.924545 2.488092 3.075881 35 H 4.872811 2.750072 2.166480 1.092113 2.154499 36 H 8.144676 5.732859 5.869235 4.953816 5.683911 37 H 8.578904 6.487834 6.781072 6.303464 7.067091 38 H 10.039233 8.262395 8.510256 8.263383 8.882990 39 H 8.601710 7.243086 6.914388 7.064446 7.216394 40 H 6.851585 5.129224 4.619249 4.608387 4.789548 41 H 3.912782 3.807850 2.725411 3.871171 3.833174 42 H 5.363131 6.108955 5.433877 6.185459 6.094025 43 H 4.887315 5.066489 4.698357 5.102199 5.371879 44 H 2.733723 1.090368 2.190344 2.807926 4.226850 45 H 3.309044 1.090315 2.180517 2.761892 4.198653 46 H 6.023390 4.220512 2.781783 2.169511 1.092032 47 H 6.795339 4.715393 3.510906 2.171532 1.092349 48 H 5.800470 4.242383 2.824856 2.173981 1.092277 16 17 18 19 20 16 C 0.000000 17 C 2.431309 0.000000 18 C 2.226558 1.365993 0.000000 19 C 7.734897 6.613666 5.702198 0.000000 20 C 3.596572 2.537511 1.474677 4.227602 0.000000 21 C 4.716933 3.034777 2.503547 3.719587 1.400248 22 C 5.972914 4.411631 3.775462 2.453550 2.420879 23 C 6.316442 5.202719 4.266767 1.435438 2.792164 24 C 5.538482 4.939347 3.764799 2.453797 2.421010 25 C 4.155869 3.756632 2.486851 3.720114 1.399861 26 C 3.866639 6.243133 5.748603 10.258996 6.749665 27 C 4.882217 7.240941 6.555058 10.498576 7.364216 28 C 6.137890 8.534802 7.909094 11.834438 8.745737 29 C 6.585736 8.991410 8.551399 12.879939 9.539372 30 C 5.874181 8.214108 7.955368 12.694235 9.079985 31 C 4.527779 6.848285 6.598242 11.451477 7.747382 32 H 6.812083 8.021278 7.118977 8.896026 7.198878 33 H 5.697758 7.609063 7.193416 11.234969 8.049742 34 H 2.453056 4.195360 3.175596 7.072121 3.772423 35 H 2.120049 4.267302 4.329116 9.790064 5.699089 36 H 3.489712 1.079779 2.208777 6.611397 2.940063 37 H 4.822886 2.753568 2.729223 4.584746 2.161136 38 H 6.859518 5.077134 4.648615 2.675366 3.403674 39 H 6.179926 5.875685 4.633381 2.675760 3.403979 40 H 3.778654 4.023017 2.686505 4.593609 2.150934 41 H 4.904138 7.143549 6.283615 9.740679 6.905714 42 H 7.650926 10.059218 9.629241 13.898599 10.611274 43 H 6.517774 8.773169 8.654884 13.585972 9.854574 44 H 3.356340 5.095692 4.951267 9.788013 6.059516 45 H 2.579434 3.930826 3.509003 8.030008 4.423355 46 H 2.771818 4.805831 4.202441 8.590592 5.102916 47 H 2.697434 4.501067 4.416727 9.468515 5.611708 48 H 3.440356 5.716485 5.412517 10.249750 6.538522 21 22 23 24 25 21 C 0.000000 22 C 1.385601 0.000000 23 C 2.407635 1.399689 0.000000 24 C 2.789237 2.426706 1.399143 0.000000 25 C 2.414395 2.789160 2.407571 1.386121 0.000000 26 C 8.005947 9.042536 8.998226 7.904943 6.702752 27 C 8.679040 9.581330 9.337895 8.132114 7.056924 28 C 10.062238 10.964634 10.698419 9.472494 8.421715 29 C 10.818411 11.820494 11.681152 10.510690 9.378413 30 C 10.293837 11.396462 11.419709 10.343349 9.121450 31 C 8.937340 10.064399 10.147822 9.122094 7.867791 32 H 7.957109 8.390738 8.114994 7.366138 6.877854 33 H 9.046870 10.005231 10.067597 9.182870 8.135424 34 H 5.091807 5.978459 5.818419 4.709342 3.526958 35 H 6.793379 8.061471 8.385727 7.534698 6.162450 36 H 2.942634 4.261980 5.272400 5.281500 4.281301 37 H 1.084398 2.133403 3.385692 3.873400 3.401978 38 H 2.146850 1.083862 2.157578 3.408482 3.872996 39 H 3.873211 3.408591 2.157019 1.083981 2.147638 40 H 3.395687 3.872711 3.390752 2.142444 1.083569 41 H 8.239224 9.026586 8.651215 7.392691 6.419339 42 H 11.896414 12.887352 12.720006 11.529899 10.419547 43 H 11.021426 12.176223 12.282826 11.252804 9.998165 44 H 6.996829 8.149179 8.469546 7.717639 6.493475 45 H 5.341668 6.429130 6.724697 6.024332 4.851579 46 H 6.461654 7.448810 7.319194 6.159528 4.928042 47 H 6.817035 7.974614 8.117509 7.145027 5.828654 48 H 7.844143 8.946288 8.938137 7.824747 6.542661 26 27 28 29 30 26 C 0.000000 27 C 1.393748 0.000000 28 C 2.405792 1.385308 0.000000 29 C 2.825208 2.428901 1.384949 0.000000 30 C 2.443018 2.785968 2.380734 1.390395 0.000000 31 C 1.394882 2.378963 2.720502 2.394065 1.384310 32 H 5.559912 5.492938 6.270457 7.037875 7.091303 33 H 3.049768 3.543437 3.918236 3.899792 3.446007 34 H 3.196774 3.609141 4.993483 5.876982 5.634939 35 H 2.758443 4.040146 4.998681 5.055732 4.099500 36 H 7.296780 8.316133 9.604960 10.031201 9.209419 37 H 8.304602 9.118405 10.487224 11.129018 10.480115 38 H 10.013855 10.597462 11.981646 12.807375 12.337624 39 H 8.132018 8.174755 9.462086 10.593085 10.567366 40 H 5.898339 6.137718 7.480777 8.486372 8.320428 41 H 2.146034 1.081634 2.145995 3.402900 3.867496 42 H 3.908187 3.404874 2.147691 1.083161 2.162226 43 H 3.410123 3.868862 3.377270 2.162206 1.083386 44 H 2.752632 3.992861 4.928413 4.987669 4.058998 45 H 3.461355 4.469141 5.690062 6.121638 5.430971 46 H 3.332401 3.678432 4.770673 5.476119 5.248285 47 H 4.010180 4.743008 5.666734 5.989937 5.425497 48 H 2.668755 3.205888 3.956673 4.270915 3.875586 31 32 33 34 35 31 C 0.000000 32 H 6.400009 0.000000 33 H 2.983920 4.162711 0.000000 34 H 4.434780 5.025147 4.939690 0.000000 35 H 2.823858 7.125640 4.718023 3.490947 0.000000 36 H 7.845942 8.835345 8.537887 5.235588 5.212375 37 H 9.101457 8.414851 9.218502 5.622280 6.806268 38 H 10.990923 9.137201 10.836956 6.999177 8.928240 39 H 9.422578 7.414030 9.463061 4.995970 8.072195 40 H 7.124782 6.524923 7.563226 2.752422 5.623863 41 H 3.367020 5.154832 4.126390 3.169548 4.522636 42 H 3.386795 7.796325 4.661792 6.930396 6.063017 43 H 2.135602 7.883864 3.961882 6.556511 4.572200 44 H 2.821637 5.160997 2.696251 3.633670 2.562673 45 H 4.113840 4.605333 3.796729 2.539840 3.070295 46 H 4.258941 7.389790 6.180119 2.647908 3.061402 47 H 4.432666 8.586455 6.758228 3.889095 2.512491 48 H 3.076742 7.833384 5.640765 3.742918 2.474025 36 37 38 39 40 36 H 0.000000 37 H 2.336606 0.000000 38 H 4.726906 2.457387 0.000000 39 H 6.291861 4.957340 4.303470 0.000000 40 H 4.747482 4.298099 4.956556 2.472113 0.000000 41 H 8.219285 8.790097 10.065031 7.332842 5.455431 42 H 11.095126 12.212088 13.878740 11.571527 9.507804 43 H 9.719431 11.124007 13.085618 11.529215 9.238664 44 H 5.985781 7.000188 8.945368 8.242344 6.075940 45 H 4.836342 5.447332 7.241134 6.598898 4.561292 46 H 5.816693 6.899139 8.475751 6.380783 4.040696 47 H 5.393038 7.007447 8.908439 7.556040 5.157841 48 H 6.714304 8.125847 9.936789 8.085785 5.700235 41 42 43 44 45 41 H 0.000000 42 H 4.287891 0.000000 43 H 4.950474 2.518492 0.000000 44 H 4.475672 5.984619 4.538796 0.000000 45 H 4.538503 7.176804 6.087524 1.771955 0.000000 46 H 3.518050 6.435993 6.082712 4.762078 4.411306 47 H 4.911888 6.909388 6.005918 4.906900 4.853008 48 H 3.563903 5.172147 4.573773 4.424127 4.756249 46 47 48 46 H 0.000000 47 H 1.775961 0.000000 48 H 1.774634 1.771162 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2319118 0.0729731 0.0655470 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.4765896210 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4341334177 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-13308.chk" B after Tr= 0.000007 -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= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 8.10D-15 for 3670. Iteration 1 A*A^-1 deviation from orthogonality is 3.17D-15 for 3670 3580. Iteration 1 A^-1*A deviation from unit magnitude is 8.10D-15 for 3670. Iteration 1 A^-1*A deviation from orthogonality is 2.16D-15 for 3667 3569. Error on total polarization charges = 0.01037 SCF Done: E(RwB97XD) = -1794.99735037 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 0.000000041 0.000001928 0.000001449 2 9 0.000000421 0.000001917 0.000001425 3 9 -0.000001547 -0.000000507 -0.000000664 4 8 -0.000000221 -0.000000171 -0.000000418 5 7 0.000001479 -0.000000922 0.000000065 6 7 0.000001720 -0.000001336 -0.000000234 7 7 0.000002208 -0.000001683 -0.000000711 8 7 -0.000000541 0.000000399 -0.000000043 9 7 0.000000146 -0.000003327 -0.000001748 10 6 0.000001788 -0.000001454 -0.000000491 11 6 0.000001702 -0.000000278 0.000000039 12 6 0.000001430 0.000000647 0.000000297 13 6 -0.000000077 0.000000295 0.000000576 14 6 -0.000000489 0.000001570 0.000000407 15 6 -0.000002027 0.000001286 0.000000446 16 6 -0.000000134 0.000000600 0.000000631 17 6 0.000000185 0.000001334 0.000000968 18 6 -0.000000095 0.000000468 0.000000409 19 6 -0.000000638 -0.000002098 -0.000002113 20 6 -0.000000151 -0.000000065 -0.000000317 21 6 0.000000384 -0.000000492 -0.000000028 22 6 0.000000478 -0.000000982 -0.000000446 23 6 0.000000233 -0.000002017 -0.000000840 24 6 -0.000000743 -0.000001808 -0.000001273 25 6 -0.000000238 -0.000000846 -0.000000800 26 6 -0.000000202 0.000000637 0.000000031 27 6 -0.000000834 0.000000092 -0.000000323 28 6 -0.000001097 0.000000051 -0.000000301 29 6 -0.000000894 0.000000731 0.000000339 30 6 -0.000000263 0.000001339 0.000000681 31 6 -0.000000184 0.000001093 0.000000524 32 1 0.000002255 -0.000002527 -0.000000998 33 1 0.000001826 0.000000045 0.000000368 34 1 -0.000000679 -0.000000327 -0.000000119 35 1 -0.000000135 0.000001726 0.000001060 36 1 0.000000405 0.000001436 0.000001034 37 1 0.000001045 0.000000104 0.000000317 38 1 0.000000900 -0.000001105 -0.000000564 39 1 -0.000001039 -0.000002271 -0.000001627 40 1 -0.000001038 -0.000001070 -0.000000768 41 1 -0.000001106 -0.000000528 -0.000000559 42 1 -0.000000926 0.000000793 0.000000287 43 1 -0.000000133 0.000001883 0.000001265 44 1 0.000001232 0.000000729 0.000001015 45 1 0.000001197 0.000000334 0.000000328 46 1 -0.000001845 0.000000789 0.000000084 47 1 -0.000001914 0.000002011 0.000000759 48 1 -0.000001884 0.000001578 0.000000581 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003327 RMS 0.000001092 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000000629 RMS 0.000000132 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= -5.96D-11 DEPred=-6.14D-12 R= 9.70D+00 Trust test= 9.70D+00 RLast= 3.87D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 0 0 -1 0 0 0 -1 0 0 0 0 0 0 -1 ITU= 0 1 -1 1 1 1 0 -1 0 0 Eigenvalues --- 0.00004 0.00279 0.00428 0.00667 0.00765 Eigenvalues --- 0.00810 0.01068 0.01358 0.01506 0.01565 Eigenvalues --- 0.01827 0.01895 0.02017 0.02080 0.02131 Eigenvalues --- 0.02156 0.02162 0.02184 0.02205 0.02212 Eigenvalues --- 0.02225 0.02234 0.02242 0.02244 0.02257 Eigenvalues --- 0.02274 0.02281 0.02310 0.02457 0.02500 Eigenvalues --- 0.02909 0.03003 0.03124 0.03906 0.04391 Eigenvalues --- 0.04862 0.05134 0.05433 0.05538 0.05634 Eigenvalues --- 0.05738 0.06156 0.06656 0.06761 0.07345 Eigenvalues --- 0.08342 0.08449 0.09142 0.09323 0.12266 Eigenvalues --- 0.14199 0.15148 0.15707 0.15925 0.15958 Eigenvalues --- 0.15987 0.15994 0.16001 0.16004 0.16008 Eigenvalues --- 0.16020 0.16030 0.16270 0.17226 0.18483 Eigenvalues --- 0.19394 0.19540 0.21707 0.21911 0.22216 Eigenvalues --- 0.22453 0.22930 0.23231 0.23721 0.24030 Eigenvalues --- 0.24447 0.24688 0.24786 0.24971 0.25100 Eigenvalues --- 0.25271 0.25678 0.25989 0.26305 0.27240 Eigenvalues --- 0.27402 0.28865 0.29327 0.30138 0.30822 Eigenvalues --- 0.33123 0.33287 0.34362 0.34457 0.34616 Eigenvalues --- 0.34645 0.34823 0.34994 0.35137 0.35343 Eigenvalues --- 0.35476 0.35506 0.35567 0.35599 0.35726 Eigenvalues --- 0.35874 0.35981 0.36054 0.36323 0.37219 Eigenvalues --- 0.39358 0.39836 0.40924 0.41972 0.42651 Eigenvalues --- 0.42923 0.43872 0.45550 0.45824 0.46456 Eigenvalues --- 0.46764 0.46878 0.47046 0.47485 0.47767 Eigenvalues --- 0.48032 0.48582 0.49924 0.50649 0.52483 Eigenvalues --- 0.53047 0.53512 0.53928 0.55995 0.59696 Eigenvalues --- 0.62701 0.67926 1.27946 Eigenvalue 1 is 4.16D-05 Eigenvector: D15 D14 D16 D13 D63 1 0.37180 0.33543 0.33353 0.27741 0.19016 D10 D30 D8 D65 D67 1 -0.18991 0.17638 0.16736 0.16362 0.16050 En-DIIS/RFO-DIIS IScMMF= 0 using points: 30 29 28 27 26 RFO step: Lambda=-1.02927983D-11. DidBck=T Rises=F RFO-DIIS coefs: 0.12971 0.38415 0.11377 0.23751 0.13485 Iteration 1 RMS(Cart)= 0.00000845 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27539 0.00000 0.00000 0.00000 0.00000 3.27539 R2 3.24657 0.00000 0.00000 0.00000 0.00000 3.24657 R3 2.55986 0.00000 0.00000 0.00000 0.00000 2.55986 R4 2.54146 0.00000 0.00000 0.00000 0.00000 2.54146 R5 2.65406 0.00000 0.00000 0.00000 0.00000 2.65406 R6 1.84110 0.00000 0.00000 0.00000 0.00000 1.84110 R7 2.55558 0.00000 0.00000 0.00000 0.00000 2.55558 R8 2.54013 0.00000 0.00000 0.00000 0.00000 2.54013 R9 2.73568 0.00000 0.00000 0.00000 0.00000 2.73568 R10 2.49454 0.00000 0.00000 0.00000 0.00000 2.49454 R11 2.56897 0.00000 0.00000 0.00000 0.00000 2.56897 R12 2.49730 0.00000 0.00000 0.00000 0.00000 2.49730 R13 2.46222 0.00000 0.00000 0.00000 0.00000 2.46222 R14 2.60716 0.00000 0.00000 0.00000 0.00000 2.60716 R15 2.19181 0.00000 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0.00000 0.00000 0.00000 0.01590 D89 3.13797 0.00000 0.00000 0.00000 0.00000 3.13798 D90 0.00040 0.00000 0.00000 0.00000 0.00000 0.00040 D91 0.00603 0.00000 0.00000 0.00000 0.00000 0.00603 D92 -3.13155 0.00000 0.00000 0.00000 0.00000 -3.13155 D93 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D94 0.00317 0.00000 0.00000 0.00000 0.00000 0.00317 D95 -0.00402 0.00000 0.00000 0.00000 0.00000 -0.00401 D96 3.14074 0.00000 0.00000 0.00000 0.00000 3.14074 D97 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 D98 -3.13508 0.00000 0.00000 0.00000 0.00000 -3.13507 D99 3.13841 0.00000 0.00000 0.00000 0.00000 3.13840 D100 0.00334 0.00000 0.00000 0.00000 0.00000 0.00335 D101 -3.10965 0.00000 0.00000 0.00000 0.00000 -3.10965 D102 0.02720 0.00000 0.00000 0.00000 0.00000 0.02720 D103 0.00176 0.00000 0.00000 0.00000 0.00000 0.00175 D104 3.13861 0.00000 0.00000 0.00000 0.00000 3.13861 D105 -0.02215 0.00000 0.00000 0.00000 0.00001 -0.02214 D106 3.10872 0.00000 0.00000 0.00000 0.00000 3.10872 D107 -3.13280 0.00000 0.00000 0.00000 0.00001 -3.13280 D108 -0.00194 0.00000 0.00000 0.00000 0.00000 -0.00193 D109 3.13917 0.00000 0.00000 0.00000 0.00000 3.13917 D110 -0.00043 0.00000 0.00000 0.00000 0.00000 -0.00043 D111 0.00235 0.00000 0.00000 0.00000 0.00000 0.00235 D112 -3.13725 0.00000 0.00000 0.00000 0.00000 -3.13725 D113 -3.14043 0.00000 0.00000 0.00000 0.00000 -3.14042 D114 0.00062 0.00000 0.00000 0.00000 0.00000 0.00062 D115 -0.00083 0.00000 0.00000 0.00000 0.00000 -0.00083 D116 3.14022 0.00000 0.00000 0.00000 0.00000 3.14022 D117 0.00069 0.00000 0.00000 0.00000 0.00000 0.00069 D118 3.14116 0.00000 0.00000 0.00000 0.00000 3.14116 D119 -3.14036 0.00000 0.00000 0.00000 0.00000 -3.14035 D120 0.00012 0.00000 0.00000 0.00000 0.00000 0.00012 D121 3.13176 0.00000 0.00000 0.00000 0.00000 3.13176 D122 0.00071 0.00000 0.00000 0.00000 0.00000 0.00071 D123 -0.00873 0.00000 0.00000 0.00000 0.00000 -0.00873 D124 -3.13978 0.00000 0.00000 0.00000 0.00000 -3.13978 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000038 0.000006 NO RMS Displacement 0.000008 0.000004 NO Predicted change in Energy=-1.814187D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992900 7.927694 6.677246 2 9 0 -2.007023 10.812328 2.835655 3 9 0 2.412044 9.469465 -0.000104 4 8 0 1.072988 8.393435 4.471217 5 7 0 1.117245 11.169706 5.084432 6 7 0 2.151772 10.906553 5.914718 7 7 0 2.699633 12.550872 4.462354 8 7 0 -0.511385 7.358180 6.486227 9 7 0 3.789791 4.281866 11.978590 10 6 0 3.071508 11.759338 5.503151 11 6 0 1.464047 12.145328 4.227282 12 6 0 -0.104888 10.396142 5.145313 13 6 0 -0.064481 9.169024 4.193433 14 6 0 -1.365195 8.319445 4.372161 15 6 0 -1.373755 7.104243 3.433534 16 6 0 -1.499383 7.859306 5.800359 17 6 0 -2.209262 7.235664 8.040540 18 6 0 -0.890947 7.007101 7.765330 19 6 0 2.997850 4.744227 11.268433 20 6 0 0.109685 6.428972 8.681396 21 6 0 -0.108385 6.398466 10.064224 22 6 0 0.832834 5.843619 10.916363 23 6 0 2.017511 5.316160 10.389621 24 6 0 2.251271 5.348894 9.010532 25 6 0 1.300591 5.902570 8.167337 26 6 0 0.062461 9.652387 2.751357 27 6 0 1.187989 9.325469 1.997138 28 6 0 1.313264 9.799692 0.701570 29 6 0 0.352940 10.600271 0.105806 30 6 0 -0.775603 10.932575 0.846861 31 6 0 -0.899267 10.457742 2.141293 32 1 0 4.042591 11.816665 5.974233 33 1 0 0.794566 12.524730 3.468810 34 1 0 0.904678 7.946526 5.320418 35 1 0 -2.219795 8.957035 4.135844 36 1 0 -2.757779 7.022049 8.945758 37 1 0 -1.011551 6.825606 10.485841 38 1 0 0.658255 5.825476 11.985919 39 1 0 3.169980 4.940382 8.605430 40 1 0 1.475403 5.924227 7.098182 41 1 0 1.961305 8.705455 2.430148 42 1 0 0.485442 10.953807 -0.909425 43 1 0 -1.558934 11.555843 0.432549 44 1 0 -0.946221 11.045164 4.900708 45 1 0 -0.210281 10.061440 6.177618 46 1 0 -0.494577 6.482330 3.614658 47 1 0 -2.270359 6.502882 3.599940 48 1 0 -1.365035 7.426654 2.389961 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.904170 0.000000 3 F 8.727971 5.419683 0.000000 4 O 4.649185 4.244122 4.789950 0.000000 5 N 5.471836 3.865975 5.515417 2.843531 0.000000 6 N 5.993555 5.175431 6.092461 3.092448 1.352357 7 N 7.660578 5.274589 5.430590 4.464340 2.190560 8 N 2.553184 5.243543 7.421351 2.764463 4.375522 9 N 9.348861 12.642913 13.126252 8.980349 10.105160 10 C 7.268908 5.814106 5.997018 4.048242 2.083779 11 C 6.607203 3.970118 5.092125 3.780096 1.344178 12 C 4.096421 3.020902 5.802500 2.419222 1.447659 13 C 4.035574 2.884004 4.879467 1.404471 2.488591 14 C 2.848913 2.997876 5.891247 2.441316 3.846274 15 C 3.717710 3.808987 5.631733 2.953871 5.045645 16 C 1.733262 4.215152 7.178945 2.944318 4.279958 17 C 1.718012 6.318564 9.539303 4.985345 5.939774 18 C 2.539612 6.326696 8.790618 4.078008 5.342971 19 C 8.191614 11.531797 12.233192 7.951350 9.114018 20 C 3.986078 7.607034 9.482295 4.744753 6.035553 21 C 4.704315 8.679816 10.820087 6.054524 7.004657 22 C 6.078628 9.902055 11.610767 6.935354 7.903133 23 C 6.760625 10.171880 11.196070 6.737155 7.951070 24 C 6.292517 9.279617 9.909416 5.591330 7.112112 25 C 4.975496 7.966986 8.981379 4.462904 6.105787 26 C 5.265206 2.373886 3.622781 2.358822 2.976250 27 C 6.429387 3.622425 2.346917 2.646314 3.596887 28 C 7.599745 4.074808 1.344884 4.030575 4.596177 29 C 7.843541 3.614757 2.351563 4.944230 5.069036 30 C 6.923807 2.342254 3.608204 4.795881 4.647161 31 C 5.599938 1.354619 4.065349 3.685064 3.638032 32 H 8.069476 6.888918 6.622744 4.774526 3.125372 33 H 6.765478 3.343966 4.897371 4.260274 2.133177 34 H 4.127038 4.781722 5.735804 0.974268 3.238790 35 H 2.848852 2.275494 6.230777 3.357461 4.114799 36 H 2.453900 7.229330 10.618162 6.047892 6.865035 37 H 4.432351 8.683908 11.343105 6.555844 7.251083 38 H 6.777334 10.756381 12.649869 7.952180 8.740823 39 H 7.114985 9.724784 9.754090 5.780369 7.444167 40 H 4.914956 7.361383 7.989473 3.627654 5.630144 41 H 6.571673 4.511206 2.587084 2.247760 3.718896 42 H 8.877713 4.500891 2.596523 5.987656 6.030929 43 H 7.363149 2.555096 4.506531 5.765299 5.380618 44 H 4.130811 2.333228 6.146441 3.360556 2.075370 45 H 3.541958 3.867923 6.737304 2.709395 2.045883 46 H 4.208341 4.652227 5.517058 2.615966 5.170077 47 H 3.467271 4.384610 6.609526 3.938437 5.954732 48 H 4.613220 3.474706 4.914450 3.348171 5.237588 6 7 8 9 10 6 N 0.000000 7 N 2.261260 0.000000 8 N 4.473252 6.432010 0.000000 9 N 9.129082 11.227587 7.624296 0.000000 10 C 1.320054 1.359440 5.759666 9.917653 0.000000 11 C 2.203399 1.321513 5.649951 11.283878 2.088243 12 C 2.438241 3.602032 3.345520 9.962257 3.475031 13 C 3.300547 4.376019 2.955635 9.967366 4.273115 14 C 4.630515 5.868214 2.474327 10.036617 5.726808 15 C 5.748320 6.878716 3.182311 10.375260 6.761182 16 C 4.757072 6.436831 1.302951 8.885043 6.015948 17 C 6.083845 8.071685 2.305143 7.760270 7.401925 18 C 5.280969 7.384803 1.379649 6.862053 6.588039 19 C 8.206850 10.361244 6.482051 1.159858 9.080512 20 C 5.645651 7.873107 2.463316 5.387461 6.876514 21 C 6.530663 8.781686 3.726328 4.831208 7.723603 22 C 7.238049 9.493493 4.871029 3.508703 8.325278 23 C 7.162072 9.377571 5.079533 2.595296 8.154939 24 C 6.362511 8.529680 4.247543 3.509268 7.353115 25 C 5.553256 7.738484 2.868482 4.832024 6.673512 26 C 3.993120 4.275910 4.420626 11.308285 4.589769 27 C 4.333144 4.331926 5.187486 11.482016 4.665135 28 C 5.394919 4.861534 6.538546 12.796514 5.476022 29 C 6.088765 5.318959 7.208882 13.881541 6.153485 30 C 5.852638 5.269529 6.681957 13.747368 6.096296 31 C 4.873295 4.766613 5.351278 12.526018 5.363142 32 H 2.099296 2.151366 6.393663 9.637915 1.080837 33 H 3.231558 2.148742 6.124014 12.220169 3.147829 34 H 3.266527 5.015789 1.926265 8.129260 4.389314 35 H 5.106429 6.101069 3.316520 10.930737 6.141686 36 H 6.955593 8.969512 3.347919 7.718636 8.262810 37 H 6.896080 9.101317 4.065798 5.634874 8.114203 38 H 8.056514 10.295738 5.827852 3.491318 9.113769 39 H 6.623585 8.677895 4.887660 3.492279 7.492128 40 H 5.165428 7.235935 2.525478 5.645540 6.256213 41 H 4.125935 4.411601 4.937724 10.681022 4.472370 42 H 7.024800 6.025717 8.283589 14.884033 6.961159 43 H 6.651698 5.946831 7.440749 14.657103 6.869745 44 H 3.262667 3.968824 4.036930 10.875129 4.124940 45 H 2.522425 4.196070 2.737428 9.113470 3.756049 46 H 5.645103 6.910049 3.002216 9.651591 6.643055 47 H 6.656258 7.875454 3.486571 10.576394 7.732276 48 H 6.074664 6.861046 4.184830 11.331537 6.938805 11 12 13 14 15 11 C 0.000000 12 C 2.522695 0.000000 13 C 3.346032 1.553554 0.000000 14 C 4.760565 2.549276 1.563837 0.000000 15 C 5.839152 3.921328 2.560267 1.535517 0.000000 16 C 5.443021 2.968036 2.521213 1.506480 2.487522 17 C 7.220730 4.774866 4.810218 3.917146 4.683999 18 C 6.668220 4.355225 4.256220 3.668890 4.359702 19 C 10.329892 8.891779 8.888888 8.909372 9.277190 20 C 7.372256 5.318681 5.261182 4.931396 5.495148 21 C 8.340794 6.338541 6.491848 6.137532 6.787145 22 C 9.211610 7.410115 7.553891 7.334004 7.902591 23 C 9.215111 7.603523 7.587621 7.528097 7.942612 24 C 8.348097 6.779832 6.569669 6.589195 6.879315 25 C 7.383954 5.594657 5.322128 5.229823 5.568217 26 C 3.218316 2.512411 1.526217 2.538098 3.003518 27 C 3.605739 3.567756 2.533154 3.629266 3.682338 28 C 4.237380 4.702528 3.806447 4.778966 4.684991 29 C 4.539639 5.064376 4.351023 5.133804 5.126155 30 C 4.232499 4.383413 3.849071 4.427619 4.658840 31 C 3.575549 3.107888 2.562994 3.125088 3.625049 32 H 3.131892 4.461679 5.200894 6.636365 7.615700 33 H 1.080477 2.854920 3.538899 4.813007 5.838197 34 H 4.374674 2.655279 1.924543 2.488088 3.075879 35 H 4.872809 2.750071 2.166480 1.092112 2.154498 36 H 8.144680 5.732863 5.869237 4.953818 5.683916 37 H 8.578904 6.487835 6.781073 6.303467 7.067098 38 H 10.039237 8.262400 8.510258 8.263385 8.882995 39 H 8.601723 7.243099 6.914396 7.064449 7.216394 40 H 6.851591 5.129234 4.619255 4.608389 4.789550 41 H 3.912759 3.807847 2.725413 3.871178 3.833182 42 H 5.363128 6.108955 5.433878 6.185456 6.094017 43 H 4.887321 5.066488 4.698356 5.102191 5.371866 44 H 2.733726 1.090368 2.190344 2.807926 4.226848 45 H 3.309044 1.090315 2.180516 2.761892 4.198652 46 H 6.023376 4.220508 2.781777 2.169510 1.092032 47 H 6.795333 4.715392 3.510904 2.171532 1.092348 48 H 5.800460 4.242381 2.824855 2.173981 1.092277 16 17 18 19 20 16 C 0.000000 17 C 2.431310 0.000000 18 C 2.226559 1.365993 0.000000 19 C 7.734899 6.613665 5.702198 0.000000 20 C 3.596573 2.537511 1.474677 4.227602 0.000000 21 C 4.716935 3.034778 2.503547 3.719586 1.400249 22 C 5.972916 4.411632 3.775462 2.453550 2.420880 23 C 6.316444 5.202719 4.266768 1.435438 2.792164 24 C 5.538483 4.939346 3.764799 2.453797 2.421010 25 C 4.155870 3.756631 2.486852 3.720114 1.399861 26 C 3.866641 6.243135 5.748605 10.259003 6.749667 27 C 4.882222 7.240946 6.555063 10.498585 7.364221 28 C 6.137893 8.534806 7.909098 11.834448 8.745741 29 C 6.585736 8.991410 8.551400 12.879947 9.539374 30 C 5.874179 8.214106 7.955367 12.694241 9.079984 31 C 4.527777 6.848283 6.598241 11.451483 7.747382 32 H 6.812078 8.021276 7.118970 8.896034 7.198870 33 H 5.697763 7.609068 7.193419 11.234982 8.049745 34 H 2.453051 4.195356 3.175592 7.072127 3.772421 35 H 2.120050 4.267304 4.329117 9.790067 5.699090 36 H 3.489713 1.079779 2.208777 6.611395 2.940064 37 H 4.822889 2.753571 2.729224 4.584745 2.161136 38 H 6.859520 5.077135 4.648616 2.675367 3.403675 39 H 6.179927 5.875684 4.633381 2.675760 3.403980 40 H 3.778654 4.023016 2.686505 4.593609 2.150935 41 H 4.904146 7.143557 6.283622 9.740689 6.905720 42 H 7.650925 10.059219 9.629243 13.898608 10.611276 43 H 6.517769 8.773164 8.654880 13.585977 9.854572 44 H 3.356345 5.095695 4.951270 9.788025 6.059520 45 H 2.579438 3.930828 3.509006 8.030022 4.423359 46 H 2.771820 4.805839 4.202449 8.590595 5.102922 47 H 2.697431 4.501070 4.416729 9.468510 5.611709 48 H 3.440356 5.716488 5.412521 10.249754 6.538527 21 22 23 24 25 21 C 0.000000 22 C 1.385601 0.000000 23 C 2.407635 1.399689 0.000000 24 C 2.789237 2.426707 1.399143 0.000000 25 C 2.414395 2.789160 2.407571 1.386120 0.000000 26 C 8.005948 9.042539 8.998231 7.904949 6.702755 27 C 8.679044 9.581335 9.337903 8.132123 7.056931 28 C 10.062242 10.964640 10.698428 9.472503 8.421722 29 C 10.818413 11.820498 11.681159 10.510698 9.378417 30 C 10.293838 11.396464 11.419714 10.343355 9.121452 31 C 8.937340 10.064400 10.147826 9.122098 7.867793 32 H 7.957104 8.390737 8.114996 7.366139 6.877848 33 H 9.046873 10.005236 10.067606 9.182881 8.135430 34 H 5.091805 5.978460 5.818423 4.709347 3.526961 35 H 6.793380 8.061473 8.385730 7.534700 6.162452 36 H 2.942636 4.261981 5.272399 5.281498 4.281300 37 H 1.084398 2.133402 3.385691 3.873400 3.401978 38 H 2.146850 1.083862 2.157578 3.408483 3.872997 39 H 3.873211 3.408592 2.157019 1.083981 2.147638 40 H 3.395687 3.872712 3.390752 2.142444 1.083569 41 H 8.239230 9.026593 8.651224 7.392701 6.419349 42 H 11.896416 12.887356 12.720013 11.529907 10.419552 43 H 11.021424 12.176223 12.282829 11.252808 9.998166 44 H 6.996833 8.149185 8.469555 7.717649 6.493482 45 H 5.341672 6.429137 6.724709 6.024345 4.851588 46 H 6.461662 7.448816 7.319198 6.159531 4.928046 47 H 6.817038 7.974615 8.117507 7.145022 5.828651 48 H 7.844148 8.946293 8.938141 7.824751 6.542665 26 27 28 29 30 26 C 0.000000 27 C 1.393749 0.000000 28 C 2.405792 1.385308 0.000000 29 C 2.825208 2.428902 1.384949 0.000000 30 C 2.443018 2.785968 2.380735 1.390395 0.000000 31 C 1.394882 2.378962 2.720502 2.394065 1.384310 32 H 5.559899 5.492914 6.270438 7.037867 7.091301 33 H 3.049766 3.543427 3.918227 3.899791 3.446013 34 H 3.196774 3.609147 4.993488 5.876985 5.634939 35 H 2.758443 4.040148 4.998681 5.055729 4.099494 36 H 7.296783 8.316138 9.604964 10.031201 9.209417 37 H 8.304604 9.118408 10.487227 11.129019 10.480114 38 H 10.013858 10.597467 11.981651 12.807379 12.337626 39 H 8.132026 8.174766 9.462098 10.593095 10.567374 40 H 5.898345 6.137728 7.480787 8.486379 8.320432 41 H 2.146034 1.081634 2.145996 3.402901 3.867496 42 H 3.908187 3.404874 2.147690 1.083161 2.162226 43 H 3.410123 3.868862 3.377271 2.162207 1.083386 44 H 2.752631 3.992859 4.928411 4.987668 4.058997 45 H 3.461355 4.469141 5.690062 6.121638 5.430970 46 H 3.332392 3.678429 4.770667 5.476108 5.248271 47 H 4.010177 4.743010 5.666733 5.989931 5.425488 48 H 2.668752 3.205891 3.956673 4.270907 3.875573 31 32 33 34 35 31 C 0.000000 32 H 6.400005 0.000000 33 H 2.983926 4.162712 0.000000 34 H 4.434778 5.025132 4.939689 0.000000 35 H 2.823853 7.125633 4.718024 3.490942 0.000000 36 H 7.845941 8.835346 8.537893 5.235584 5.212377 37 H 9.101456 8.414846 9.218503 5.622276 6.806270 38 H 10.990924 9.137201 10.836961 6.999177 8.928243 39 H 9.422585 7.414035 9.463075 4.995979 8.072198 40 H 7.124785 6.524917 7.563235 2.752429 5.623865 41 H 3.367020 5.154796 4.126374 3.169557 4.522641 42 H 3.386795 7.796319 4.661791 6.930399 6.063014 43 H 2.135601 7.883868 3.961892 6.556509 4.572191 44 H 2.821637 5.161000 2.696254 3.633668 2.562672 45 H 4.113839 4.605334 3.796730 2.539839 3.070293 46 H 4.258929 7.389765 6.180110 2.647905 3.061401 47 H 4.432658 8.586437 6.758226 3.889089 2.512493 48 H 3.076730 7.833366 5.640760 3.742919 2.474023 36 37 38 39 40 36 H 0.000000 37 H 2.336612 0.000000 38 H 4.726907 2.457386 0.000000 39 H 6.291859 4.957340 4.303470 0.000000 40 H 4.747481 4.298099 4.956556 2.472113 0.000000 41 H 8.219293 8.790102 10.065036 7.332856 5.455444 42 H 11.095126 12.212089 13.878744 11.571538 9.507811 43 H 9.719427 11.124004 13.085618 11.529221 9.238667 44 H 5.985786 7.000190 8.945374 8.242357 6.075949 45 H 4.836346 5.447333 7.241140 6.598914 4.561304 46 H 5.816701 6.899149 8.475759 6.380783 4.040698 47 H 5.393041 7.007452 8.908440 7.556033 5.157836 48 H 6.714307 8.125853 9.936794 8.085789 5.700239 41 42 43 44 45 41 H 0.000000 42 H 4.287891 0.000000 43 H 4.950474 2.518494 0.000000 44 H 4.475669 5.984617 4.538794 0.000000 45 H 4.538502 7.176804 6.087522 1.771954 0.000000 46 H 3.518054 6.435982 6.082697 4.762075 4.411305 47 H 4.911896 6.909381 6.005906 4.906900 4.853007 48 H 3.563914 5.172139 4.573757 4.424123 4.756248 46 47 48 46 H 0.000000 47 H 1.775962 0.000000 48 H 1.774635 1.771162 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2319124 0.0729731 0.0655469 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.4769220097 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4344657820 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-13308.chk" B after Tr= 0.000004 0.000002 -0.000004 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 6.99D-15 for 3641. Iteration 1 A*A^-1 deviation from orthogonality is 2.57D-15 for 3661 3565. Iteration 1 A^-1*A deviation from unit magnitude is 6.99D-15 for 3641. Iteration 1 A^-1*A deviation from orthogonality is 2.31D-15 for 3661 3565. Error on total polarization charges = 0.01037 SCF Done: E(RwB97XD) = -1794.99735037 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 0.000000052 0.000001978 0.000001297 2 9 0.000000248 0.000001997 0.000001096 3 9 -0.000001670 -0.000000566 -0.000000673 4 8 -0.000000625 -0.000000108 -0.000000779 5 7 0.000001705 -0.000001109 -0.000000361 6 7 0.000001260 -0.000000574 -0.000000153 7 7 0.000002430 -0.000001449 -0.000000612 8 7 -0.000000224 0.000000267 0.000000299 9 7 -0.000000031 -0.000003016 -0.000001966 10 6 0.000002236 -0.000001809 -0.000000716 11 6 0.000001622 -0.000000088 0.000000782 12 6 0.000001200 0.000000242 0.000000405 13 6 -0.000000132 0.000000459 0.000000298 14 6 -0.000000651 0.000000942 0.000000513 15 6 -0.000001671 0.000001224 0.000000535 16 6 -0.000000246 0.000001301 0.000000732 17 6 0.000000144 0.000001300 0.000000808 18 6 0.000000071 0.000000437 -0.000000058 19 6 -0.000000131 -0.000002579 -0.000001566 20 6 -0.000000058 -0.000000460 -0.000000146 21 6 0.000000534 -0.000000322 -0.000000300 22 6 0.000000519 -0.000001165 -0.000000617 23 6 -0.000000080 -0.000001730 -0.000001143 24 6 -0.000000584 -0.000001677 -0.000001166 25 6 -0.000000751 -0.000000967 -0.000000700 26 6 -0.000000218 0.000000495 0.000000326 27 6 -0.000001059 -0.000000109 -0.000000101 28 6 -0.000000990 0.000000021 -0.000000239 29 6 -0.000000806 0.000000805 0.000000393 30 6 -0.000000351 0.000001393 0.000000754 31 6 0.000000010 0.000001253 0.000000750 32 1 0.000002282 -0.000002361 -0.000000995 33 1 0.000001754 -0.000000081 0.000000355 34 1 -0.000000260 -0.000000478 -0.000000062 35 1 -0.000000219 0.000001727 0.000001189 36 1 0.000000437 0.000001461 0.000001032 37 1 0.000000862 0.000000146 0.000000280 38 1 0.000000894 -0.000001148 -0.000000541 39 1 -0.000001018 -0.000002180 -0.000001600 40 1 -0.000000997 -0.000000893 -0.000000858 41 1 -0.000001079 -0.000000700 -0.000000580 42 1 -0.000000981 0.000000809 0.000000276 43 1 -0.000000060 0.000001937 0.000001177 44 1 0.000001428 0.000000900 0.000000883 45 1 0.000001295 0.000000289 0.000000446 46 1 -0.000002110 0.000000816 0.000000010 47 1 -0.000002070 0.000001849 0.000000732 48 1 -0.000001914 0.000001522 0.000000565 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003016 RMS 0.000001090 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000000834 RMS 0.000000137 Search for a local minimum. Step number 31 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 DE= 1.10D-10 DEPred=-1.81D-11 R=-6.04D+00 Trust test=-6.04D+00 RLast= 4.31D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 0 0 0 -1 0 0 0 -1 0 0 0 0 0 0 ITU= -1 0 1 -1 1 1 1 0 -1 0 0 Eigenvalues --- 0.00000 0.00308 0.00461 0.00662 0.00817 Eigenvalues --- 0.00875 0.00986 0.01125 0.01505 0.01648 Eigenvalues --- 0.01799 0.01870 0.02019 0.02074 0.02127 Eigenvalues --- 0.02158 0.02164 0.02186 0.02196 0.02210 Eigenvalues --- 0.02213 0.02235 0.02242 0.02248 0.02258 Eigenvalues --- 0.02273 0.02278 0.02288 0.02441 0.02479 Eigenvalues --- 0.02675 0.02982 0.03245 0.04337 0.04584 Eigenvalues --- 0.04869 0.05067 0.05400 0.05496 0.05598 Eigenvalues --- 0.05670 0.06139 0.06473 0.06737 0.07305 Eigenvalues --- 0.08403 0.08575 0.08893 0.09373 0.12424 Eigenvalues --- 0.14102 0.14871 0.15594 0.15913 0.15951 Eigenvalues --- 0.15993 0.15999 0.16002 0.16003 0.16012 Eigenvalues --- 0.16016 0.16052 0.16235 0.16892 0.18263 Eigenvalues --- 0.18907 0.19477 0.21505 0.21969 0.22168 Eigenvalues --- 0.22664 0.22955 0.23335 0.23658 0.23887 Eigenvalues --- 0.24188 0.24730 0.24813 0.24879 0.24975 Eigenvalues --- 0.25179 0.25843 0.26077 0.26558 0.27352 Eigenvalues --- 0.28095 0.29143 0.29697 0.30284 0.30998 Eigenvalues --- 0.32987 0.33998 0.34362 0.34538 0.34626 Eigenvalues --- 0.34689 0.34883 0.35084 0.35263 0.35315 Eigenvalues --- 0.35488 0.35510 0.35569 0.35598 0.35788 Eigenvalues --- 0.35825 0.35997 0.36164 0.36578 0.37254 Eigenvalues --- 0.39398 0.39893 0.40974 0.42098 0.42564 Eigenvalues --- 0.42779 0.43756 0.45578 0.45830 0.46410 Eigenvalues --- 0.46925 0.47030 0.47247 0.47735 0.47897 Eigenvalues --- 0.48059 0.49244 0.49671 0.51555 0.52389 Eigenvalues --- 0.52920 0.53331 0.53982 0.55765 0.59734 Eigenvalues --- 0.63300 0.67869 1.27883 Eigenvalue 1 is 4.82D-07 Eigenvector: D14 D66 D64 D16 D65 1 -0.27600 -0.27568 -0.27357 -0.26578 -0.26394 D63 D68 D15 D67 D17 1 -0.26183 -0.25314 -0.24641 -0.24140 -0.17599 En-DIIS/RFO-DIIS IScMMF= 0 using points: 31 30 29 28 27 RFO step: Lambda=-1.11526486D-11. DidBck=T Rises=F RFO-DIIS coefs: 0.11006 0.10306 0.21698 0.30413 0.26577 Iteration 1 RMS(Cart)= 0.00000701 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27539 0.00000 0.00000 0.00000 0.00000 3.27539 R2 3.24657 0.00000 0.00000 0.00000 0.00000 3.24657 R3 2.55986 0.00000 0.00000 0.00000 0.00000 2.55986 R4 2.54146 0.00000 0.00000 0.00000 0.00000 2.54146 R5 2.65406 0.00000 0.00000 0.00000 0.00000 2.65406 R6 1.84110 0.00000 0.00000 0.00000 0.00000 1.84110 R7 2.55558 0.00000 0.00000 0.00000 0.00000 2.55558 R8 2.54013 0.00000 0.00000 0.00000 0.00000 2.54013 R9 2.73568 0.00000 0.00000 0.00000 0.00000 2.73568 R10 2.49454 0.00000 0.00000 0.00000 0.00000 2.49454 R11 2.56897 0.00000 0.00000 0.00000 0.00000 2.56897 R12 2.49730 0.00000 0.00000 0.00000 0.00000 2.49730 R13 2.46222 0.00000 0.00000 0.00000 0.00000 2.46222 R14 2.60716 0.00000 0.00000 0.00000 0.00000 2.60716 R15 2.19181 0.00000 0.00000 0.00000 0.00000 2.19181 R16 2.04249 0.00000 0.00000 0.00000 0.00000 2.04249 R17 2.04181 0.00000 0.00000 0.00000 0.00000 2.04181 R18 2.93579 0.00000 0.00000 0.00000 0.00000 2.93579 R19 2.06050 0.00000 0.00000 0.00000 0.00000 2.06050 R20 2.06040 0.00000 0.00000 0.00000 0.00000 2.06040 R21 2.95522 0.00000 0.00000 0.00000 0.00000 2.95522 R22 2.88413 0.00000 0.00000 0.00000 0.00000 2.88413 R23 2.90171 0.00000 0.00000 0.00000 0.00000 2.90171 R24 2.84683 0.00000 0.00000 0.00000 0.00000 2.84683 R25 2.06379 0.00000 0.00000 0.00000 0.00000 2.06379 R26 2.06364 0.00000 0.00000 0.00000 0.00000 2.06364 R27 2.06424 0.00000 0.00000 0.00000 0.00000 2.06424 R28 2.06410 0.00000 0.00000 0.00000 0.00000 2.06410 R29 2.58135 0.00000 0.00000 0.00000 0.00000 2.58135 R30 2.04049 0.00000 0.00000 0.00000 0.00000 2.04049 R31 2.78674 0.00000 0.00000 0.00000 0.00000 2.78674 R32 2.71258 0.00000 0.00000 0.00000 0.00000 2.71258 R33 2.64609 0.00000 0.00000 0.00000 0.00000 2.64609 R34 2.64535 0.00000 0.00000 0.00000 0.00000 2.64535 R35 2.61841 0.00000 0.00000 0.00000 0.00000 2.61841 R36 2.04922 0.00000 0.00000 0.00000 0.00000 2.04922 R37 2.64503 0.00000 0.00000 0.00000 0.00000 2.64503 R38 2.04820 0.00000 0.00000 0.00000 0.00000 2.04820 R39 2.64400 0.00000 0.00000 0.00000 0.00000 2.64400 R40 2.61939 0.00000 0.00000 0.00000 0.00000 2.61939 R41 2.04843 0.00000 0.00000 0.00000 0.00000 2.04843 R42 2.04765 0.00000 0.00000 0.00000 0.00000 2.04765 R43 2.63380 0.00000 0.00000 0.00000 0.00000 2.63380 R44 2.63594 0.00000 0.00000 0.00000 0.00000 2.63595 R45 2.61785 0.00000 0.00000 0.00000 0.00000 2.61785 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61717 0.00000 0.00000 0.00000 0.00000 2.61717 R48 2.62746 0.00000 0.00000 0.00000 0.00000 2.62746 R49 2.04688 0.00000 0.00000 0.00000 0.00000 2.04688 R50 2.61597 0.00000 0.00000 0.00000 0.00000 2.61597 R51 2.04730 0.00000 0.00000 0.00000 0.00000 2.04730 A1 1.56333 0.00000 0.00000 0.00000 0.00000 1.56332 A2 1.86063 0.00000 0.00000 0.00000 0.00000 1.86064 A3 1.91280 0.00000 0.00000 0.00000 0.00000 1.91279 A4 2.11298 0.00000 0.00000 0.00000 0.00000 2.11298 A5 2.25553 0.00000 0.00000 0.00000 0.00000 2.25553 A6 1.78837 0.00000 0.00000 0.00000 0.00000 1.78838 A7 1.78572 0.00000 0.00000 0.00000 0.00000 1.78572 A8 1.95767 0.00000 0.00000 0.00000 0.00000 1.95767 A9 2.00894 0.00000 0.00000 0.00000 0.00000 2.00893 A10 2.12277 0.00000 0.00000 0.00000 0.00000 2.12277 A11 2.15146 0.00000 0.00000 0.00000 0.00000 2.15146 A12 1.92894 0.00000 0.00000 0.00000 0.00000 1.92894 A13 2.14437 0.00000 0.00000 0.00000 0.00000 2.14437 A14 2.20985 0.00000 0.00000 0.00000 0.00000 2.20985 A15 1.95449 0.00000 0.00000 0.00000 0.00000 1.95449 A16 1.90064 0.00000 0.00000 0.00000 0.00000 1.90065 A17 1.86028 0.00000 0.00000 0.00000 0.00000 1.86028 A18 1.93133 0.00000 0.00000 0.00000 0.00000 1.93133 A19 1.91787 0.00000 0.00000 0.00000 0.00000 1.91787 A20 1.89709 0.00000 0.00000 0.00000 0.00000 1.89709 A21 1.91354 0.00000 0.00000 0.00000 0.00000 1.91354 A22 1.92945 0.00000 0.00000 0.00000 0.00000 1.92945 A23 1.86964 0.00000 0.00000 0.00000 0.00000 1.86964 A24 1.91501 0.00000 0.00000 0.00000 0.00000 1.91501 A25 1.90809 0.00000 0.00000 0.00000 0.00000 1.90809 A26 1.92754 0.00000 0.00000 0.00000 0.00000 1.92754 A27 1.94412 0.00000 0.00000 0.00000 0.00000 1.94412 A28 1.92663 0.00000 0.00000 0.00000 0.00000 1.92663 A29 1.88490 0.00000 0.00000 0.00000 0.00000 1.88490 A30 1.91484 0.00000 0.00000 0.00000 0.00000 1.91484 A31 1.90222 0.00000 0.00000 0.00000 0.00000 1.90223 A32 1.88995 0.00000 0.00000 0.00000 0.00000 1.88995 A33 1.92285 0.00000 0.00000 0.00000 0.00000 1.92285 A34 1.92531 0.00000 0.00000 0.00000 0.00000 1.92531 A35 1.92877 0.00000 0.00000 0.00000 0.00000 1.92877 A36 1.89867 0.00000 0.00000 0.00000 0.00000 1.89867 A37 1.89667 0.00000 0.00000 0.00000 0.00000 1.89667 A38 1.89083 0.00000 0.00000 0.00000 0.00000 1.89083 A39 1.98477 0.00000 0.00000 0.00000 0.00000 1.98477 A40 2.14639 0.00000 0.00000 0.00000 0.00000 2.14639 A41 2.15193 0.00000 0.00000 0.00000 0.00000 2.15193 A42 1.92595 0.00000 0.00000 0.00000 0.00000 1.92595 A43 2.10973 0.00000 0.00000 0.00000 0.00000 2.10973 A44 2.24729 0.00000 0.00000 0.00000 0.00000 2.24729 A45 1.99295 0.00000 0.00000 0.00000 0.00000 1.99295 A46 2.08175 0.00000 0.00000 0.00000 0.00000 2.08175 A47 2.20844 0.00000 0.00000 0.00000 0.00000 2.20844 A48 2.11336 0.00000 0.00000 0.00000 0.00000 2.11336 A49 2.09043 0.00000 0.00000 0.00000 0.00000 2.09043 A50 2.07939 0.00000 0.00000 0.00000 0.00000 2.07939 A51 2.10631 0.00000 0.00000 0.00000 0.00000 2.10631 A52 2.10029 0.00000 0.00000 0.00000 0.00000 2.10029 A53 2.07645 0.00000 0.00000 0.00000 0.00000 2.07645 A54 2.08794 0.00000 0.00000 0.00000 0.00000 2.08794 A55 2.09921 0.00000 0.00000 0.00000 0.00000 2.09921 A56 2.09599 0.00000 0.00000 0.00000 0.00000 2.09599 A57 2.09185 0.00000 0.00000 0.00000 0.00000 2.09185 A58 2.09286 0.00000 0.00000 0.00000 0.00000 2.09286 A59 2.09847 0.00000 0.00000 0.00000 0.00000 2.09847 A60 2.08788 0.00000 0.00000 0.00000 0.00000 2.08788 A61 2.09572 0.00000 0.00000 0.00000 0.00000 2.09572 A62 2.09958 0.00000 0.00000 0.00000 0.00000 2.09958 A63 2.10633 0.00000 0.00000 0.00000 0.00000 2.10633 A64 2.08526 0.00000 0.00000 0.00000 0.00000 2.08526 A65 2.09157 0.00000 0.00000 0.00000 0.00000 2.09158 A66 2.09924 0.00000 0.00000 0.00000 0.00000 2.09924 A67 2.13976 0.00000 0.00000 0.00000 0.00000 2.13976 A68 2.04377 0.00000 0.00000 0.00000 0.00000 2.04377 A69 2.09303 0.00000 0.00000 0.00000 0.00000 2.09304 A70 2.08884 0.00000 0.00000 0.00000 0.00000 2.08884 A71 2.10130 0.00000 0.00000 0.00000 0.00000 2.10130 A72 2.06891 0.00000 0.00000 0.00000 0.00000 2.06891 A73 2.07603 0.00000 0.00000 0.00000 0.00000 2.07603 A74 2.13824 0.00000 0.00000 0.00000 0.00000 2.13824 A75 2.06201 0.00000 0.00000 0.00000 0.00000 2.06201 A76 2.10255 0.00000 0.00000 0.00000 0.00000 2.10255 A77 2.11863 0.00000 0.00000 0.00000 0.00000 2.11863 A78 2.08163 0.00000 0.00000 0.00000 0.00000 2.08163 A79 2.11828 0.00000 0.00000 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0.00000 0.00000 0.01590 D89 3.13798 0.00000 0.00000 0.00000 0.00000 3.13798 D90 0.00040 0.00000 0.00000 0.00000 0.00000 0.00040 D91 0.00603 0.00000 0.00000 0.00000 0.00000 0.00603 D92 -3.13155 0.00000 0.00000 0.00000 0.00000 -3.13155 D93 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D94 0.00317 0.00000 0.00000 0.00000 0.00000 0.00317 D95 -0.00401 0.00000 0.00000 0.00000 0.00000 -0.00401 D96 3.14074 0.00000 0.00000 0.00000 0.00000 3.14074 D97 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 D98 -3.13507 0.00000 0.00000 0.00000 0.00000 -3.13507 D99 3.13840 0.00000 0.00000 0.00000 0.00000 3.13841 D100 0.00335 0.00000 0.00000 0.00000 0.00000 0.00335 D101 -3.10965 0.00000 0.00000 0.00000 0.00000 -3.10965 D102 0.02720 0.00000 0.00000 0.00000 0.00000 0.02720 D103 0.00175 0.00000 0.00000 0.00000 0.00000 0.00176 D104 3.13861 0.00000 0.00000 0.00000 0.00000 3.13861 D105 -0.02214 0.00000 0.00000 0.00000 0.00000 -0.02215 D106 3.10872 0.00000 0.00000 0.00000 0.00000 3.10872 D107 -3.13280 0.00000 0.00000 0.00000 0.00000 -3.13280 D108 -0.00193 0.00000 0.00000 0.00000 0.00000 -0.00194 D109 3.13917 0.00000 0.00000 0.00000 0.00000 3.13917 D110 -0.00043 0.00000 0.00000 0.00000 0.00000 -0.00043 D111 0.00235 0.00000 0.00000 0.00000 0.00000 0.00235 D112 -3.13725 0.00000 0.00000 0.00000 0.00000 -3.13725 D113 -3.14042 0.00000 0.00000 0.00000 0.00000 -3.14042 D114 0.00062 0.00000 0.00000 0.00000 0.00000 0.00062 D115 -0.00083 0.00000 0.00000 0.00000 0.00000 -0.00083 D116 3.14022 0.00000 0.00000 0.00000 0.00000 3.14022 D117 0.00069 0.00000 0.00000 0.00000 0.00000 0.00069 D118 3.14116 0.00000 0.00000 0.00000 0.00000 3.14116 D119 -3.14035 0.00000 0.00000 0.00000 0.00000 -3.14035 D120 0.00012 0.00000 0.00000 0.00000 0.00000 0.00012 D121 3.13176 0.00000 0.00000 0.00000 0.00000 3.13176 D122 0.00071 0.00000 0.00000 0.00000 0.00000 0.00071 D123 -0.00873 0.00000 0.00000 0.00000 0.00000 -0.00873 D124 -3.13978 0.00000 0.00000 0.00000 0.00000 -3.13978 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000047 0.000006 NO RMS Displacement 0.000007 0.000004 NO Predicted change in Energy=-2.110086D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992900 7.927703 6.677249 2 9 0 -2.007024 10.812332 2.835649 3 9 0 2.412045 9.469457 -0.000102 4 8 0 1.072985 8.393435 4.471214 5 7 0 1.117245 11.169702 5.084434 6 7 0 2.151764 10.906555 5.914731 7 7 0 2.699636 12.550869 4.462366 8 7 0 -0.511388 7.358177 6.486224 9 7 0 3.789801 4.281877 11.978582 10 6 0 3.071503 11.759338 5.503168 11 6 0 1.464051 12.145324 4.227287 12 6 0 -0.104890 10.396141 5.145313 13 6 0 -0.064485 9.169023 4.193432 14 6 0 -1.365199 8.319442 4.372160 15 6 0 -1.373759 7.104239 3.433534 16 6 0 -1.499386 7.859306 5.800358 17 6 0 -2.209261 7.235671 8.040542 18 6 0 -0.890948 7.007101 7.765329 19 6 0 2.997856 4.744234 11.268426 20 6 0 0.109684 6.428971 8.681393 21 6 0 -0.108383 6.398468 10.064221 22 6 0 0.832839 5.843622 10.916359 23 6 0 2.017515 5.316163 10.389615 24 6 0 2.251272 5.348895 9.010526 25 6 0 1.300589 5.902569 8.167332 26 6 0 0.062458 9.652385 2.751356 27 6 0 1.187986 9.325464 1.997138 28 6 0 1.313265 9.799688 0.701571 29 6 0 0.352945 10.600271 0.105806 30 6 0 -0.775598 10.932577 0.846859 31 6 0 -0.899267 10.457743 2.141291 32 1 0 4.042583 11.816668 5.974258 33 1 0 0.794576 12.524723 3.468808 34 1 0 0.904678 7.946525 5.320415 35 1 0 -2.219799 8.957032 4.135842 36 1 0 -2.757776 7.022060 8.945762 37 1 0 -1.011548 6.825608 10.485839 38 1 0 0.658262 5.825481 11.985915 39 1 0 3.169980 4.940383 8.605423 40 1 0 1.475398 5.924225 7.098176 41 1 0 1.961298 8.705447 2.430150 42 1 0 0.485451 10.953808 -0.909424 43 1 0 -1.558927 11.555848 0.432546 44 1 0 -0.946222 11.045164 4.900707 45 1 0 -0.210285 10.061438 6.177617 46 1 0 -0.494581 6.482327 3.614659 47 1 0 -2.270363 6.502879 3.599940 48 1 0 -1.365038 7.426650 2.389961 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.904175 0.000000 3 F 8.727969 5.419683 0.000000 4 O 4.649184 4.244125 4.789944 0.000000 5 N 5.471828 3.865981 5.515419 2.843529 0.000000 6 N 5.993544 5.175437 6.092474 3.092456 1.352357 7 N 7.660571 5.274597 5.430601 4.464340 2.190560 8 N 2.553184 5.243549 7.421346 2.764464 4.375521 9 N 9.348861 12.642913 13.126236 8.980344 10.105146 10 C 7.268898 5.814114 5.997034 4.048248 2.083779 11 C 6.607197 3.970125 5.092129 3.780094 1.344178 12 C 4.096415 3.020906 5.802499 2.419221 1.447659 13 C 4.035571 2.884008 4.879466 1.404470 2.488592 14 C 2.848913 2.997883 5.891246 2.441316 3.846276 15 C 3.717714 3.808995 5.631733 2.953872 5.045647 16 C 1.733262 4.215158 7.178942 2.944318 4.279956 17 C 1.718012 6.318569 9.539299 4.985344 5.939765 18 C 2.539611 6.326701 8.790612 4.078007 5.342965 19 C 8.191614 11.531799 12.233178 7.951345 9.114006 20 C 3.986078 7.607038 9.482287 4.744752 6.035546 21 C 4.704314 8.679821 10.820079 6.054523 7.004649 22 C 6.078628 9.902059 11.610757 6.935352 7.903123 23 C 6.760625 10.171882 11.196058 6.737151 7.951059 24 C 6.292517 9.279619 9.909404 5.591327 7.112103 25 C 4.975495 7.966989 8.981369 4.462903 6.105781 26 C 5.265205 2.373887 3.622780 2.358821 2.976253 27 C 6.429384 3.622425 2.346917 2.646310 3.596890 28 C 7.599744 4.074808 1.344884 4.030570 4.596178 29 C 7.843543 3.614757 2.351563 4.944226 5.069037 30 C 6.923810 2.342254 3.608203 4.795879 4.647163 31 C 5.599939 1.354619 4.065349 3.685063 3.638035 32 H 8.069465 6.888926 6.622766 4.774534 3.125373 33 H 6.765476 3.343971 4.897366 4.260267 2.133177 34 H 4.127041 4.781728 5.735798 0.974268 3.238787 35 H 2.848851 2.275502 6.230778 3.357461 4.114802 36 H 2.453900 7.229334 10.618158 6.047891 6.865025 37 H 4.432350 8.683913 11.343098 6.555843 7.251075 38 H 6.777334 10.756384 12.649858 7.952176 8.740812 39 H 7.114985 9.724785 9.754077 5.780366 7.444158 40 H 4.914956 7.361386 7.989464 3.627653 5.630139 41 H 6.571668 4.511206 2.587085 2.247753 3.718899 42 H 8.877716 4.500890 2.596523 5.987651 6.030929 43 H 7.363154 2.555096 4.506531 5.765298 5.380620 44 H 4.130806 2.333233 6.146441 3.360555 2.075370 45 H 3.541949 3.867928 6.737304 2.709396 2.045882 46 H 4.208344 4.652234 5.517057 2.615967 5.170078 47 H 3.467277 4.384618 6.609526 3.938439 5.954733 48 H 4.613223 3.474712 4.914450 3.348170 5.237590 6 7 8 9 10 6 N 0.000000 7 N 2.261260 0.000000 8 N 4.473251 6.432009 0.000000 9 N 9.129065 11.227565 7.624294 0.000000 10 C 1.320054 1.359440 5.759664 9.917629 0.000000 11 C 2.203398 1.321514 5.649950 11.283860 2.088243 12 C 2.438241 3.602033 3.345520 9.962250 3.475032 13 C 3.300553 4.376023 2.955635 9.967361 4.273121 14 C 4.630519 5.868219 2.474326 10.036614 5.726813 15 C 5.748327 6.878722 3.182307 10.375256 6.761189 16 C 4.757069 6.436830 1.302951 8.885041 6.015945 17 C 6.083832 8.071676 2.305143 7.760271 7.401912 18 C 5.280961 7.384797 1.379648 6.862052 6.588030 19 C 8.206835 10.361224 6.482049 1.159859 9.080491 20 C 5.645642 7.873099 2.463316 5.387461 6.876504 21 C 6.530649 8.781674 3.726328 4.831208 7.723588 22 C 7.238034 9.493478 4.871028 3.508702 8.325260 23 C 7.162059 9.377556 5.079531 2.595296 8.154923 24 C 6.362503 8.529668 4.247541 3.509267 7.353103 25 C 5.553250 7.738475 2.868480 4.832024 6.673504 26 C 3.993130 4.275918 4.420626 11.308279 4.589779 27 C 4.333157 4.331936 5.187483 11.482005 4.665150 28 C 5.394931 4.861543 6.538543 12.796502 5.476036 29 C 6.088773 5.318966 7.208881 13.881531 6.153495 30 C 5.852645 5.269536 6.681959 13.747362 6.096305 31 C 4.873303 4.766620 5.351281 12.526013 5.363151 32 H 2.099296 2.151366 6.393661 9.637888 1.080837 33 H 3.231557 2.148742 6.124013 12.220153 3.147829 34 H 3.266530 5.015786 1.926267 8.129254 4.389314 35 H 5.106432 6.101075 3.316519 10.930734 6.141692 36 H 6.955576 8.969499 3.347919 7.718637 8.262793 37 H 6.896064 9.101304 4.065798 5.634874 8.114186 38 H 8.056497 10.295720 5.827851 3.491318 9.113748 39 H 6.623579 8.677882 4.887658 3.492279 7.492118 40 H 5.165426 7.235929 2.525475 5.645541 6.256209 41 H 4.125950 4.411612 4.937717 10.681009 4.472387 42 H 7.024807 6.025723 8.283589 14.884022 6.961169 43 H 6.651704 5.946837 7.440752 14.657097 6.869752 44 H 3.262664 3.968825 4.036932 10.875123 4.124939 45 H 2.522421 4.196069 2.737430 9.113463 3.756046 46 H 5.645111 6.910054 3.002212 9.651587 6.643062 47 H 6.656263 7.875459 3.486568 10.576393 7.732282 48 H 6.074672 6.861054 4.184826 11.331532 6.938814 11 12 13 14 15 11 C 0.000000 12 C 2.522695 0.000000 13 C 3.346034 1.553553 0.000000 14 C 4.760569 2.549278 1.563837 0.000000 15 C 5.839157 3.921330 2.560268 1.535516 0.000000 16 C 5.443020 2.968035 2.521212 1.506480 2.487522 17 C 7.220722 4.774861 4.810215 3.917145 4.684000 18 C 6.668215 4.355222 4.256218 3.668889 4.359700 19 C 10.329876 8.891772 8.888883 8.909369 9.277186 20 C 7.372249 5.318678 5.261180 4.931394 5.495145 21 C 8.340785 6.338537 6.491846 6.137531 6.787142 22 C 9.211599 7.410110 7.553888 7.334002 7.902588 23 C 9.215099 7.603518 7.587617 7.528094 7.942608 24 C 8.348086 6.779828 6.569665 6.589192 6.879311 25 C 7.383946 5.594654 5.322126 5.229821 5.568212 26 C 3.218320 2.512411 1.526217 2.538099 3.003521 27 C 3.605744 3.567756 2.533153 3.629264 3.682337 28 C 4.237384 4.702527 3.806446 4.778966 4.684993 29 C 4.539642 5.064376 4.351023 5.133807 5.126160 30 C 4.232503 4.383414 3.849072 4.427623 4.658847 31 C 3.575554 3.107890 2.562996 3.125092 3.625055 32 H 3.131892 4.461679 5.200901 6.636370 7.615709 33 H 1.080477 2.854920 3.538897 4.813009 5.838199 34 H 4.374671 2.655279 1.924544 2.488091 3.075880 35 H 4.872814 2.750073 2.166480 1.092112 2.154498 36 H 8.144671 5.732856 5.869234 4.953818 5.683917 37 H 8.578895 6.487831 6.781070 6.303466 7.067095 38 H 10.039224 8.262395 8.510254 8.263383 8.882992 39 H 8.601711 7.243095 6.914392 7.064446 7.216389 40 H 6.851585 5.129232 4.619252 4.608386 4.789544 41 H 3.912763 3.807846 2.725411 3.871174 3.833178 42 H 5.363131 6.108955 5.433877 6.185460 6.094024 43 H 4.887325 5.066490 4.698357 5.102197 5.371875 44 H 2.733727 1.090368 2.190344 2.807928 4.226851 45 H 3.309044 1.090315 2.180517 2.761892 4.198653 46 H 6.023379 4.220509 2.781779 2.169511 1.092032 47 H 6.795337 4.715394 3.510905 2.171532 1.092348 48 H 5.800466 4.242382 2.824855 2.173980 1.092277 16 17 18 19 20 16 C 0.000000 17 C 2.431310 0.000000 18 C 2.226558 1.365993 0.000000 19 C 7.734897 6.613665 5.702198 0.000000 20 C 3.596572 2.537511 1.474677 4.227602 0.000000 21 C 4.716934 3.034778 2.503547 3.719586 1.400248 22 C 5.972915 4.411632 3.775462 2.453550 2.420879 23 C 6.316443 5.202719 4.266768 1.435438 2.792164 24 C 5.538481 4.939347 3.764798 2.453797 2.421010 25 C 4.155869 3.756632 2.486851 3.720114 1.399861 26 C 3.866640 6.243133 5.748603 10.258997 6.749665 27 C 4.882220 7.240943 6.555058 10.498575 7.364215 28 C 6.137892 8.534803 7.909094 11.834437 8.745736 29 C 6.585738 8.991411 8.551399 12.879938 9.539371 30 C 5.874182 8.214108 7.955369 12.694236 9.079984 31 C 4.527780 6.848284 6.598242 11.451479 7.747382 32 H 6.812075 8.021260 7.118960 8.896010 7.198857 33 H 5.697763 7.609064 7.193416 11.234968 8.049740 34 H 2.453055 4.195357 3.175593 7.072121 3.772420 35 H 2.120050 4.267303 4.329116 9.790064 5.699089 36 H 3.489713 1.079779 2.208777 6.611396 2.940063 37 H 4.822888 2.753570 2.729224 4.584745 2.161136 38 H 6.859519 5.077134 4.648615 2.675366 3.403675 39 H 6.179926 5.875685 4.633381 2.675760 3.403980 40 H 3.778652 4.023016 2.686504 4.593609 2.150934 41 H 4.904141 7.143550 6.283615 9.740677 6.905712 42 H 7.650927 10.059220 9.629242 13.898598 10.611273 43 H 6.517774 8.773168 8.654883 13.585973 9.854573 44 H 3.356345 5.095691 4.951269 9.788020 6.059519 45 H 2.579436 3.930821 3.509003 8.030017 4.423357 46 H 2.771820 4.805839 4.202446 8.590590 5.102918 47 H 2.697432 4.501073 4.416728 9.468508 5.611707 48 H 3.440356 5.716489 5.412519 10.249749 6.538523 21 22 23 24 25 21 C 0.000000 22 C 1.385601 0.000000 23 C 2.407635 1.399689 0.000000 24 C 2.789237 2.426706 1.399143 0.000000 25 C 2.414395 2.789160 2.407571 1.386120 0.000000 26 C 8.005945 9.042535 8.998227 7.904945 6.702752 27 C 8.679038 9.581328 9.337895 8.132115 7.056924 28 C 10.062236 10.964632 10.698419 9.472495 8.421715 29 C 10.818410 11.820493 11.681152 10.510691 9.378413 30 C 10.293837 11.396462 11.419710 10.343351 9.121450 31 C 8.937339 10.064399 10.147824 9.122095 7.867792 32 H 7.957085 8.390714 8.114976 7.366126 6.877839 33 H 9.046867 10.005227 10.067596 9.182870 8.135422 34 H 5.091803 5.978456 5.818419 4.709343 3.526958 35 H 6.793379 8.061472 8.385728 7.534698 6.162450 36 H 2.942635 4.261981 5.272400 5.281499 4.281301 37 H 1.084398 2.133402 3.385691 3.873399 3.401978 38 H 2.146850 1.083862 2.157578 3.408482 3.872996 39 H 3.873211 3.408591 2.157019 1.083981 2.147638 40 H 3.395686 3.872712 3.390752 2.142444 1.083569 41 H 8.239221 9.026583 8.651213 7.392691 6.419339 42 H 11.896413 12.887350 12.720006 11.529899 10.419547 43 H 11.021425 12.176223 12.282827 11.252805 9.998165 44 H 6.996831 8.149182 8.469552 7.717646 6.493480 45 H 5.341669 6.429133 6.724705 6.024342 4.851587 46 H 6.461658 7.448812 7.319194 6.159526 4.928040 47 H 6.817036 7.974614 8.117505 7.145019 5.828648 48 H 7.844144 8.946289 8.938137 7.824746 6.542660 26 27 28 29 30 26 C 0.000000 27 C 1.393748 0.000000 28 C 2.405792 1.385308 0.000000 29 C 2.825208 2.428901 1.384949 0.000000 30 C 2.443018 2.785968 2.380735 1.390395 0.000000 31 C 1.394882 2.378962 2.720502 2.394065 1.384310 32 H 5.559911 5.492932 6.270456 7.037881 7.091312 33 H 3.049764 3.543422 3.918222 3.899787 3.446011 34 H 3.196774 3.609142 4.993484 5.876983 5.634940 35 H 2.758445 4.040148 4.998683 5.055733 4.099500 36 H 7.296781 8.316134 9.604961 10.031201 9.209419 37 H 8.304601 9.118403 10.487222 11.129016 10.480115 38 H 10.013854 10.597459 11.981643 12.807373 12.337623 39 H 8.132021 8.174757 9.462088 10.593087 10.567369 40 H 5.898342 6.137721 7.480780 8.486374 8.320429 41 H 2.146034 1.081634 2.145996 3.402901 3.867496 42 H 3.908187 3.404873 2.147690 1.083161 2.162227 43 H 3.410123 3.868862 3.377271 2.162207 1.083386 44 H 2.752631 3.992859 4.928411 4.987668 4.058998 45 H 3.461355 4.469141 5.690062 6.121638 5.430971 46 H 3.332395 3.678429 4.770668 5.476113 5.248278 47 H 4.010180 4.743010 5.666735 5.989937 5.425496 48 H 2.668754 3.205891 3.956675 4.270914 3.875581 31 32 33 34 35 31 C 0.000000 32 H 6.400015 0.000000 33 H 2.983926 4.162711 0.000000 34 H 4.434780 5.025133 4.939683 0.000000 35 H 2.823858 7.125638 4.718030 3.490945 0.000000 36 H 7.845942 8.835326 8.537888 5.235584 5.212377 37 H 9.101456 8.414825 9.218499 5.622275 6.806269 38 H 10.990923 9.137175 10.836952 6.999173 8.928241 39 H 9.422581 7.414024 9.463063 4.995974 8.072196 40 H 7.124784 6.524915 7.563227 2.752427 5.623862 41 H 3.367020 5.154818 4.126370 3.169549 4.522638 42 H 3.386795 7.796332 4.661786 6.930397 6.063019 43 H 2.135601 7.883876 3.961892 6.556511 4.572199 44 H 2.821639 5.160999 2.696258 3.633669 2.562676 45 H 4.113841 4.605331 3.796730 2.539842 3.070294 46 H 4.258935 7.389774 6.180110 2.647906 3.061401 47 H 4.432665 8.586445 6.758229 3.889092 2.512493 48 H 3.076736 7.833378 5.640762 3.742919 2.474022 36 37 38 39 40 36 H 0.000000 37 H 2.336609 0.000000 38 H 4.726907 2.457386 0.000000 39 H 6.291860 4.957340 4.303470 0.000000 40 H 4.747481 4.298099 4.956556 2.472113 0.000000 41 H 8.219286 8.790093 10.065026 7.332844 5.455434 42 H 11.095127 12.212086 13.878738 11.571529 9.507805 43 H 9.719431 11.124006 13.085617 11.529217 9.238665 44 H 5.985780 7.000188 8.945370 8.242354 6.075947 45 H 4.836337 5.447329 7.241135 6.598912 4.561304 46 H 5.816702 6.899146 8.475754 6.380777 4.040692 47 H 5.393045 7.007451 8.908439 7.556030 5.157832 48 H 6.714309 8.125851 9.936791 8.085782 5.700233 41 42 43 44 45 41 H 0.000000 42 H 4.287891 0.000000 43 H 4.950474 2.518494 0.000000 44 H 4.475668 5.984618 4.538796 0.000000 45 H 4.538502 7.176804 6.087523 1.771954 0.000000 46 H 3.518049 6.435987 6.082705 4.762078 4.411305 47 H 4.911891 6.909388 6.005916 4.906903 4.853008 48 H 3.563910 5.172146 4.573767 4.424126 4.756248 46 47 48 46 H 0.000000 47 H 1.775962 0.000000 48 H 1.774634 1.771162 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2319120 0.0729732 0.0655470 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.4769320394 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4344758207 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-13308.chk" B after Tr= -0.000003 0.000000 0.000001 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 6.22D-15 for 3654. Iteration 1 A*A^-1 deviation from orthogonality is 2.51D-15 for 1109 589. Iteration 1 A^-1*A deviation from unit magnitude is 6.22D-15 for 3654. Iteration 1 A^-1*A deviation from orthogonality is 2.34D-15 for 3082 1615. Error on total polarization charges = 0.01037 SCF Done: E(RwB97XD) = -1794.99735037 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 0.000000158 0.000001862 0.000001165 2 9 0.000000459 0.000001819 0.000001294 3 9 -0.000001604 -0.000000514 -0.000000670 4 8 -0.000000523 -0.000000441 -0.000000158 5 7 0.000001621 -0.000000276 0.000000137 6 7 0.000001700 -0.000001291 -0.000000332 7 7 0.000002087 -0.000001446 -0.000000383 8 7 -0.000000266 0.000000512 0.000000193 9 7 -0.000000143 -0.000003101 -0.000001998 10 6 0.000002011 -0.000001753 -0.000000676 11 6 0.000001836 -0.000000422 -0.000000008 12 6 0.000000993 0.000000299 0.000000462 13 6 -0.000000045 0.000000291 0.000000206 14 6 -0.000000508 0.000001244 0.000000760 15 6 -0.000001659 0.000001375 0.000000421 16 6 -0.000000334 0.000001217 0.000000590 17 6 0.000000263 0.000001213 0.000000835 18 6 -0.000000119 0.000000402 0.000000371 19 6 -0.000000092 -0.000002510 -0.000001609 20 6 -0.000000021 -0.000000315 -0.000000236 21 6 0.000000509 -0.000000356 -0.000000021 22 6 0.000000481 -0.000001126 -0.000000638 23 6 -0.000000040 -0.000001746 -0.000001131 24 6 -0.000000571 -0.000001659 -0.000001143 25 6 -0.000000572 -0.000001066 -0.000000751 26 6 -0.000000468 0.000000570 0.000000249 27 6 -0.000000819 -0.000000046 -0.000000214 28 6 -0.000001029 0.000000047 -0.000000261 29 6 -0.000000817 0.000000724 0.000000265 30 6 -0.000000324 0.000001350 0.000000812 31 6 -0.000000098 0.000001261 0.000000793 32 1 0.000002284 -0.000002427 -0.000001015 33 1 0.000001714 0.000000004 0.000000397 34 1 -0.000000449 -0.000000258 -0.000000414 35 1 -0.000000274 0.000001850 0.000001061 36 1 0.000000423 0.000001453 0.000001000 37 1 0.000000884 0.000000135 0.000000295 38 1 0.000000854 -0.000001140 -0.000000498 39 1 -0.000001012 -0.000002232 -0.000001657 40 1 -0.000000963 -0.000000933 -0.000000836 41 1 -0.000001091 -0.000000571 -0.000000647 42 1 -0.000001009 0.000000798 0.000000275 43 1 -0.000000076 0.000001899 0.000001156 44 1 0.000001383 0.000000938 0.000000829 45 1 0.000001248 0.000000185 0.000000446 46 1 -0.000002042 0.000000789 0.000000045 47 1 -0.000002019 0.000001912 0.000000754 48 1 -0.000001923 0.000001480 0.000000485 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003101 RMS 0.000001079 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000000210 RMS 0.000000058 Search for a local minimum. Step number 32 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 DE= 7.73D-12 DEPred=-2.11D-11 R=-3.66D-01 Trust test=-3.66D-01 RLast= 3.45D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 0 -1 0 0 0 -1 0 0 0 -1 0 0 0 0 0 ITU= 0 -1 0 1 -1 1 1 1 0 -1 0 0 Eigenvalues --- 0.00000 0.00320 0.00491 0.00658 0.00799 Eigenvalues --- 0.00991 0.01233 0.01396 0.01587 0.01691 Eigenvalues --- 0.01836 0.01937 0.02008 0.02094 0.02130 Eigenvalues --- 0.02164 0.02170 0.02190 0.02200 0.02207 Eigenvalues --- 0.02213 0.02230 0.02242 0.02254 0.02267 Eigenvalues --- 0.02272 0.02288 0.02365 0.02496 0.02515 Eigenvalues --- 0.02556 0.03116 0.03706 0.04109 0.04495 Eigenvalues --- 0.04907 0.05066 0.05199 0.05488 0.05561 Eigenvalues --- 0.05639 0.06027 0.06215 0.06516 0.06938 Eigenvalues --- 0.08191 0.08452 0.08827 0.09349 0.12261 Eigenvalues --- 0.13971 0.14773 0.15352 0.15650 0.15915 Eigenvalues --- 0.15976 0.15993 0.16001 0.16003 0.16007 Eigenvalues --- 0.16012 0.16031 0.16044 0.17152 0.18299 Eigenvalues --- 0.19291 0.19408 0.20945 0.21116 0.22013 Eigenvalues --- 0.22557 0.22867 0.23071 0.23712 0.23741 Eigenvalues --- 0.24124 0.24438 0.24761 0.24844 0.24962 Eigenvalues --- 0.25043 0.25751 0.25892 0.26377 0.27255 Eigenvalues --- 0.28616 0.29119 0.29646 0.30323 0.30580 Eigenvalues --- 0.32820 0.33566 0.34189 0.34452 0.34617 Eigenvalues --- 0.34717 0.34781 0.34999 0.35202 0.35380 Eigenvalues --- 0.35477 0.35504 0.35561 0.35566 0.35624 Eigenvalues --- 0.35713 0.35942 0.36107 0.36504 0.36996 Eigenvalues --- 0.39033 0.39695 0.40873 0.41126 0.42439 Eigenvalues --- 0.42701 0.43155 0.44888 0.45847 0.46315 Eigenvalues --- 0.46764 0.46993 0.47255 0.47292 0.47748 Eigenvalues --- 0.48100 0.48201 0.49313 0.50736 0.52462 Eigenvalues --- 0.52585 0.52953 0.53883 0.55378 0.59642 Eigenvalues --- 0.62916 0.67154 1.27527 Eigenvalue 1 is 1.30D-06 Eigenvector: D5 D12 D7 D10 D51 1 0.23938 -0.21984 0.20632 -0.17806 -0.17054 D38 D70 D24 D50 D6 1 0.16496 -0.16388 0.16225 -0.16119 0.16092 En-DIIS/RFO-DIIS IScMMF= 0 using points: 32 31 30 29 28 RFO step: Lambda=-2.77374113D-12. DidBck=T Rises=F RFO-DIIS coefs: -0.10690 0.01540 0.19080 0.60654 0.29416 Iteration 1 RMS(Cart)= 0.00000915 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27539 0.00000 0.00000 0.00000 0.00000 3.27539 R2 3.24657 0.00000 0.00000 0.00000 0.00000 3.24657 R3 2.55986 0.00000 0.00000 0.00000 0.00000 2.55986 R4 2.54146 0.00000 0.00000 0.00000 0.00000 2.54146 R5 2.65406 0.00000 0.00000 0.00000 0.00000 2.65406 R6 1.84110 0.00000 0.00000 0.00000 0.00000 1.84110 R7 2.55558 0.00000 0.00000 0.00000 0.00000 2.55558 R8 2.54013 0.00000 0.00000 0.00000 0.00000 2.54013 R9 2.73568 0.00000 0.00000 0.00000 0.00000 2.73568 R10 2.49454 0.00000 0.00000 0.00000 0.00000 2.49454 R11 2.56897 0.00000 0.00000 0.00000 0.00000 2.56897 R12 2.49730 0.00000 0.00000 0.00000 0.00000 2.49730 R13 2.46222 0.00000 0.00000 0.00000 0.00000 2.46222 R14 2.60716 0.00000 0.00000 0.00000 0.00000 2.60716 R15 2.19181 0.00000 0.00000 0.00000 0.00000 2.19182 R16 2.04249 0.00000 0.00000 0.00000 0.00000 2.04249 R17 2.04181 0.00000 0.00000 0.00000 0.00000 2.04181 R18 2.93579 0.00000 0.00000 0.00000 0.00000 2.93579 R19 2.06050 0.00000 0.00000 0.00000 0.00000 2.06050 R20 2.06040 0.00000 0.00000 0.00000 0.00000 2.06040 R21 2.95522 0.00000 0.00000 0.00000 0.00000 2.95522 R22 2.88413 0.00000 0.00000 0.00000 0.00000 2.88413 R23 2.90171 0.00000 0.00000 0.00000 0.00000 2.90171 R24 2.84683 0.00000 0.00000 0.00000 0.00000 2.84683 R25 2.06379 0.00000 0.00000 0.00000 0.00000 2.06379 R26 2.06364 0.00000 0.00000 0.00000 0.00000 2.06364 R27 2.06424 0.00000 0.00000 0.00000 0.00000 2.06424 R28 2.06410 0.00000 0.00000 0.00000 0.00000 2.06410 R29 2.58135 0.00000 0.00000 0.00000 0.00000 2.58135 R30 2.04049 0.00000 0.00000 0.00000 0.00000 2.04049 R31 2.78674 0.00000 0.00000 0.00000 0.00000 2.78673 R32 2.71258 0.00000 0.00000 0.00000 0.00000 2.71258 R33 2.64609 0.00000 0.00000 0.00000 0.00000 2.64609 R34 2.64535 0.00000 0.00000 0.00000 0.00000 2.64535 R35 2.61841 0.00000 0.00000 0.00000 0.00000 2.61841 R36 2.04922 0.00000 0.00000 0.00000 0.00000 2.04922 R37 2.64503 0.00000 0.00000 0.00000 0.00000 2.64503 R38 2.04820 0.00000 0.00000 0.00000 0.00000 2.04820 R39 2.64400 0.00000 0.00000 0.00000 0.00000 2.64400 R40 2.61939 0.00000 0.00000 0.00000 0.00000 2.61939 R41 2.04843 0.00000 0.00000 0.00000 0.00000 2.04843 R42 2.04765 0.00000 0.00000 0.00000 0.00000 2.04765 R43 2.63380 0.00000 0.00000 0.00000 0.00000 2.63380 R44 2.63595 0.00000 0.00000 0.00000 0.00000 2.63595 R45 2.61785 0.00000 0.00000 0.00000 0.00000 2.61785 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61717 0.00000 0.00000 0.00000 0.00000 2.61717 R48 2.62746 0.00000 0.00000 0.00000 0.00000 2.62746 R49 2.04688 0.00000 0.00000 0.00000 0.00000 2.04688 R50 2.61597 0.00000 0.00000 0.00000 0.00000 2.61597 R51 2.04730 0.00000 0.00000 0.00000 0.00000 2.04730 A1 1.56332 0.00000 0.00000 0.00000 0.00000 1.56333 A2 1.86064 0.00000 0.00000 0.00000 0.00000 1.86064 A3 1.91279 0.00000 0.00000 0.00000 0.00000 1.91280 A4 2.11298 0.00000 0.00000 0.00000 0.00000 2.11298 A5 2.25553 0.00000 0.00000 0.00000 0.00000 2.25553 A6 1.78838 0.00000 0.00000 0.00000 0.00000 1.78838 A7 1.78572 0.00000 0.00000 0.00000 0.00000 1.78572 A8 1.95767 0.00000 0.00000 0.00000 0.00000 1.95767 A9 2.00893 0.00000 0.00000 0.00000 0.00000 2.00893 A10 2.12277 0.00000 0.00000 0.00000 0.00000 2.12277 A11 2.15146 0.00000 0.00000 0.00000 0.00000 2.15146 A12 1.92894 0.00000 0.00000 0.00000 0.00000 1.92894 A13 2.14437 0.00000 0.00000 0.00000 0.00000 2.14437 A14 2.20985 0.00000 0.00000 0.00000 0.00000 2.20985 A15 1.95449 0.00000 0.00000 0.00000 0.00000 1.95450 A16 1.90065 0.00000 0.00000 0.00000 0.00000 1.90065 A17 1.86028 0.00000 0.00000 0.00000 0.00000 1.86028 A18 1.93133 0.00000 0.00000 0.00000 0.00000 1.93133 A19 1.91787 0.00000 0.00000 0.00000 0.00000 1.91787 A20 1.89709 0.00000 0.00000 0.00000 0.00000 1.89709 A21 1.91354 0.00000 0.00000 0.00000 0.00000 1.91354 A22 1.92945 0.00000 0.00000 0.00000 0.00000 1.92945 A23 1.86964 0.00000 0.00000 0.00000 0.00000 1.86964 A24 1.91501 0.00000 0.00000 0.00000 0.00000 1.91501 A25 1.90809 0.00000 0.00000 0.00000 0.00000 1.90809 A26 1.92754 0.00000 0.00000 0.00000 0.00000 1.92754 A27 1.94412 0.00000 0.00000 0.00000 0.00000 1.94412 A28 1.92663 0.00000 0.00000 0.00000 0.00000 1.92663 A29 1.88490 0.00000 0.00000 0.00000 0.00000 1.88490 A30 1.91484 0.00000 0.00000 0.00000 0.00000 1.91484 A31 1.90223 0.00000 0.00000 0.00000 0.00000 1.90223 A32 1.88995 0.00000 0.00000 0.00000 0.00000 1.88995 A33 1.92285 0.00000 0.00000 0.00000 0.00000 1.92285 A34 1.92531 0.00000 0.00000 0.00000 0.00000 1.92531 A35 1.92877 0.00000 0.00000 0.00000 0.00000 1.92877 A36 1.89867 0.00000 0.00000 0.00000 0.00000 1.89867 A37 1.89667 0.00000 0.00000 0.00000 0.00000 1.89667 A38 1.89083 0.00000 0.00000 0.00000 0.00000 1.89083 A39 1.98477 0.00000 0.00000 0.00000 0.00000 1.98477 A40 2.14639 0.00000 0.00000 0.00000 0.00000 2.14639 A41 2.15193 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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=-1.058147D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992898 7.927697 6.677249 2 9 0 -2.007019 10.812339 2.835649 3 9 0 2.412038 9.469445 -0.000111 4 8 0 1.072988 8.393440 4.471218 5 7 0 1.117242 11.169709 5.084436 6 7 0 2.151757 10.906561 5.914737 7 7 0 2.699642 12.550866 4.462366 8 7 0 -0.511382 7.358187 6.486229 9 7 0 3.789796 4.281862 11.978581 10 6 0 3.071502 11.759338 5.503173 11 6 0 1.464054 12.145331 4.227290 12 6 0 -0.104892 10.396147 5.145307 13 6 0 -0.064482 9.169025 4.193431 14 6 0 -1.365195 8.319446 4.372162 15 6 0 -1.373758 7.104240 3.433539 16 6 0 -1.499381 7.859311 5.800361 17 6 0 -2.209259 7.235670 8.040543 18 6 0 -0.890944 7.007107 7.765332 19 6 0 2.997852 4.744222 11.268425 20 6 0 0.109687 6.428975 8.681396 21 6 0 -0.108385 6.398461 10.064222 22 6 0 0.832834 5.843609 10.916359 23 6 0 2.017513 5.316158 10.389615 24 6 0 2.251276 5.348903 9.010527 25 6 0 1.300594 5.902580 8.167334 26 6 0 0.062459 9.652385 2.751352 27 6 0 1.187985 9.325460 1.997133 28 6 0 1.313261 9.799679 0.701563 29 6 0 0.352941 10.600262 0.105799 30 6 0 -0.775600 10.932572 0.846854 31 6 0 -0.899266 10.457743 2.141287 32 1 0 4.042580 11.816663 5.974266 33 1 0 0.794581 12.524732 3.468810 34 1 0 0.904684 7.946541 5.320426 35 1 0 -2.219795 8.957036 4.135845 36 1 0 -2.757776 7.022052 8.945761 37 1 0 -1.011554 6.825595 10.485840 38 1 0 0.658253 5.825456 11.985914 39 1 0 3.169987 4.940398 8.605424 40 1 0 1.475407 5.924246 7.098179 41 1 0 1.961297 8.705443 2.430144 42 1 0 0.485444 10.953795 -0.909433 43 1 0 -1.558928 11.555844 0.432541 44 1 0 -0.946223 11.045170 4.900694 45 1 0 -0.210295 10.061447 6.177611 46 1 0 -0.494577 6.482331 3.614660 47 1 0 -2.270360 6.502878 3.599952 48 1 0 -1.365045 7.426651 2.389966 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.904182 0.000000 3 F 8.727969 5.419683 0.000000 4 O 4.649184 4.244125 4.789950 0.000000 5 N 5.471832 3.865975 5.515434 2.843530 0.000000 6 N 5.993541 5.175431 6.092494 3.092454 1.352357 7 N 7.660575 5.274594 5.430614 4.464333 2.190560 8 N 2.553185 5.243551 7.421347 2.764461 4.375515 9 N 9.348859 12.642918 13.126244 8.980346 10.105157 10 C 7.268897 5.814109 5.997053 4.048241 2.083779 11 C 6.607205 3.970123 5.092146 3.780095 1.344179 12 C 4.096422 3.020898 5.802503 2.419222 1.447658 13 C 4.035575 2.884008 4.879467 1.404470 2.488593 14 C 2.848913 2.997887 5.891244 2.441316 3.846274 15 C 3.717707 3.809001 5.631731 2.953875 5.045649 16 C 1.733263 4.215161 7.178942 2.944316 4.279953 17 C 1.718012 6.318575 9.539301 4.985344 5.939768 18 C 2.539610 6.326705 8.790615 4.078007 5.342965 19 C 8.191611 11.531803 12.233185 7.951347 9.114016 20 C 3.986076 7.607041 9.482291 4.744752 6.035548 21 C 4.704313 8.679827 10.820086 6.054525 7.004658 22 C 6.078626 9.902066 11.610766 6.935355 7.903136 23 C 6.760623 10.171887 11.196064 6.737153 7.951068 24 C 6.292513 9.279619 9.909406 5.591324 7.112103 25 C 4.975492 7.966988 8.981369 4.462898 6.105778 26 C 5.265208 2.373887 3.622780 2.358824 2.976259 27 C 6.429386 3.622426 2.346917 2.646315 3.596901 28 C 7.599746 4.074808 1.344884 4.030575 4.596192 29 C 7.843544 3.614757 2.351563 4.944230 5.069048 30 C 6.923813 2.342254 3.608203 4.795882 4.647170 31 C 5.599944 1.354619 4.065348 3.685066 3.638039 32 H 8.069461 6.888921 6.622785 4.774525 3.125372 33 H 6.765487 3.343972 4.897384 4.260271 2.133177 34 H 4.127041 4.781728 5.735806 0.974269 3.238778 35 H 2.848853 2.275507 6.230776 3.357459 4.114798 36 H 2.453900 7.229341 10.618161 6.047891 6.865031 37 H 4.432349 8.683921 11.343107 6.555847 7.251087 38 H 6.777333 10.756394 12.649870 7.952182 8.740830 39 H 7.114982 9.724782 9.754076 5.780361 7.444155 40 H 4.914951 7.361379 7.989458 3.627642 5.630127 41 H 6.571669 4.511206 2.587085 2.247759 3.718911 42 H 8.877717 4.500891 2.596522 5.987656 6.030941 43 H 7.363158 2.555096 4.506531 5.765301 5.380624 44 H 4.130819 2.333218 6.146439 3.360555 2.075369 45 H 3.541949 3.867915 6.737310 2.709398 2.045882 46 H 4.208341 4.652237 5.517049 2.615968 5.170078 47 H 3.467264 4.384628 6.609525 3.938439 5.954733 48 H 4.613214 3.474716 4.914451 3.348178 5.237595 6 7 8 9 10 6 N 0.000000 7 N 2.261260 0.000000 8 N 4.473239 6.431998 0.000000 9 N 9.129075 11.227570 7.624292 0.000000 10 C 1.320054 1.359440 5.759651 9.917635 0.000000 11 C 2.203399 1.321513 5.649946 11.283870 2.088243 12 C 2.438239 3.602031 3.345520 9.962264 3.475030 13 C 3.300552 4.376020 2.955635 9.967366 4.273118 14 C 4.630514 5.868215 2.474327 10.036614 5.726807 15 C 5.748326 6.878721 3.182310 10.375251 6.761187 16 C 4.757060 6.436824 1.302951 8.885040 6.015937 17 C 6.083828 8.071677 2.305144 7.760269 7.401909 18 C 5.280954 7.384792 1.379649 6.862051 6.588023 19 C 8.206843 10.361228 6.482047 1.159859 9.080495 20 C 5.645638 7.873095 2.463315 5.387460 6.876497 21 C 6.530653 8.781679 3.726327 4.831208 7.723590 22 C 7.238043 9.493487 4.871028 3.508702 8.325266 23 C 7.162064 9.377557 5.079530 2.595296 8.154923 24 C 6.362499 8.529659 4.247539 3.509268 7.353093 25 C 5.553242 7.738464 2.868477 4.832024 6.673490 26 C 3.993136 4.275920 4.420627 11.308285 4.589783 27 C 4.333170 4.331942 5.187484 11.482012 4.665160 28 C 5.394947 4.861555 6.538544 12.796510 5.476051 29 C 6.088787 5.318979 7.208882 13.881538 6.153510 30 C 5.852653 5.269546 6.681960 13.747368 6.096315 31 C 4.873306 4.766625 5.351282 12.526019 5.363155 32 H 2.099295 2.151367 6.393644 9.637890 1.080837 33 H 3.231558 2.148742 6.124013 12.220164 3.147829 34 H 3.266514 5.015769 1.926265 8.129254 4.389295 35 H 5.106425 6.101072 3.316519 10.930734 6.141686 36 H 6.955575 8.969505 3.347921 7.718635 8.262794 37 H 6.896071 9.101315 4.065798 5.634875 8.114193 38 H 8.056511 10.295735 5.827851 3.491317 9.113761 39 H 6.623571 8.677867 4.887655 3.492279 7.492103 40 H 5.165409 7.235907 2.525470 5.645541 6.256186 41 H 4.125965 4.411616 4.937718 10.681016 4.472397 42 H 7.024822 6.025739 8.283590 14.884029 6.961186 43 H 6.651709 5.946846 7.440753 14.657104 6.869761 44 H 3.262664 3.968826 4.036935 10.875141 4.124940 45 H 2.522422 4.196070 2.737427 9.113483 3.756047 46 H 5.645109 6.910047 3.002218 9.651584 6.643057 47 H 6.656258 7.875457 3.486567 10.576380 7.732277 48 H 6.074676 6.861057 4.184829 11.331532 6.938817 11 12 13 14 15 11 C 0.000000 12 C 2.522695 0.000000 13 C 3.346037 1.553554 0.000000 14 C 4.760571 2.549276 1.563836 0.000000 15 C 5.839161 3.921329 2.560269 1.535516 0.000000 16 C 5.443019 2.968035 2.521212 1.506480 2.487521 17 C 7.220727 4.774868 4.810219 3.917146 4.683997 18 C 6.668216 4.355227 4.256221 3.668890 4.359699 19 C 10.329885 8.891786 8.888888 8.909369 9.277182 20 C 7.372252 5.318686 5.261182 4.931394 5.495142 21 C 8.340794 6.338551 6.491852 6.137532 6.787139 22 C 9.211611 7.410126 7.553895 7.334004 7.902584 23 C 9.215106 7.603530 7.587622 7.528094 7.942604 24 C 8.348085 6.779833 6.569665 6.589190 6.879308 25 C 7.383942 5.594656 5.322124 5.229818 5.568210 26 C 3.218328 2.512412 1.526218 2.538099 3.003521 27 C 3.605757 3.567759 2.533154 3.629264 3.682337 28 C 4.237401 4.702531 3.806447 4.778966 4.684992 29 C 4.539658 5.064377 4.351024 5.133806 5.126159 30 C 4.232515 4.383413 3.849073 4.427624 4.658847 31 C 3.575562 3.107887 2.562997 3.125093 3.625057 32 H 3.131892 4.461678 5.200897 6.636362 7.615704 33 H 1.080477 2.854920 3.538903 4.813015 5.838208 34 H 4.374663 2.655274 1.924544 2.488094 3.075892 35 H 4.872815 2.750067 2.166478 1.092112 2.154499 36 H 8.144679 5.732866 5.869239 4.953819 5.683912 37 H 8.578908 6.487847 6.781078 6.303468 7.067091 38 H 10.039242 8.262415 8.510264 8.263385 8.882988 39 H 8.601705 7.243096 6.914389 7.064443 7.216386 40 H 6.851571 5.129226 4.619244 4.608381 4.789542 41 H 3.912775 3.807851 2.725412 3.871173 3.833177 42 H 5.363147 6.108956 5.433878 6.185459 6.094022 43 H 4.887334 5.066487 4.698358 5.102198 5.371876 44 H 2.733727 1.090368 2.190344 2.807927 4.226849 45 H 3.309044 1.090315 2.180516 2.761885 4.198648 46 H 6.023381 4.220508 2.781777 2.169510 1.092032 47 H 6.795342 4.715391 3.510905 2.171531 1.092348 48 H 5.800474 4.242382 2.824857 2.173979 1.092277 16 17 18 19 20 16 C 0.000000 17 C 2.431311 0.000000 18 C 2.226558 1.365992 0.000000 19 C 7.734896 6.613663 5.702196 0.000000 20 C 3.596570 2.537510 1.474676 4.227602 0.000000 21 C 4.716934 3.034776 2.503546 3.719586 1.400248 22 C 5.972915 4.411630 3.775461 2.453550 2.420879 23 C 6.316441 5.202718 4.266767 1.435438 2.792164 24 C 5.538478 4.939345 3.764797 2.453796 2.421010 25 C 4.155865 3.756630 2.486850 3.720114 1.399861 26 C 3.866641 6.243137 5.748606 10.259002 6.749668 27 C 4.882220 7.240946 6.555062 10.498582 7.364219 28 C 6.137892 8.534807 7.909097 11.834444 8.745740 29 C 6.585738 8.991413 8.551401 12.879945 9.539374 30 C 5.874183 8.214112 7.955371 12.694242 9.079987 31 C 4.527782 6.848289 6.598246 11.451485 7.747385 32 H 6.812064 8.021253 7.118948 8.896010 7.198846 33 H 5.697766 7.609072 7.193420 11.234978 8.049744 34 H 2.453054 4.195356 3.175592 7.072121 3.772419 35 H 2.120050 4.267304 4.329116 9.790064 5.699089 36 H 3.489714 1.079779 2.208777 6.611394 2.940063 37 H 4.822888 2.753567 2.729222 4.584745 2.161135 38 H 6.859520 5.077132 4.648615 2.675366 3.403675 39 H 6.179922 5.875683 4.633379 2.675759 3.403979 40 H 3.778647 4.023014 2.686503 4.593609 2.150934 41 H 4.904140 7.143553 6.283618 9.740684 6.905716 42 H 7.650927 10.059222 9.629244 13.898604 10.611276 43 H 6.517775 8.773171 8.654886 13.585979 9.854576 44 H 3.356349 5.095704 4.951279 9.788037 6.059530 45 H 2.579430 3.930825 3.509007 8.030035 4.423367 46 H 2.771821 4.805839 4.202449 8.590588 5.102920 47 H 2.697428 4.501063 4.416721 9.468496 5.611698 48 H 3.440354 5.716485 5.412518 10.249748 6.538522 21 22 23 24 25 21 C 0.000000 22 C 1.385601 0.000000 23 C 2.407635 1.399689 0.000000 24 C 2.789237 2.426706 1.399143 0.000000 25 C 2.414395 2.789160 2.407571 1.386120 0.000000 26 C 8.005953 9.042543 8.998232 7.904945 6.702751 27 C 8.679045 9.581337 9.337901 8.132115 7.056924 28 C 10.062244 10.964641 10.698425 9.472496 8.421715 29 C 10.818416 11.820501 11.681157 10.510691 9.378412 30 C 10.293844 11.396471 11.419716 10.343351 9.121449 31 C 8.937346 10.064407 10.147829 9.122096 7.867791 32 H 7.957083 8.390717 8.114973 7.366110 6.877821 33 H 9.046878 10.005241 10.067604 9.182871 8.135421 34 H 5.091803 5.978457 5.818418 4.709340 3.526954 35 H 6.793380 8.061473 8.385728 7.534695 6.162446 36 H 2.942634 4.261978 5.272398 5.281498 4.281300 37 H 1.084398 2.133403 3.385692 3.873399 3.401977 38 H 2.146851 1.083862 2.157578 3.408482 3.872996 39 H 3.873211 3.408591 2.157019 1.083981 2.147638 40 H 3.395686 3.872712 3.390753 2.142444 1.083569 41 H 8.239229 9.026592 8.651219 7.392692 6.419339 42 H 11.896419 12.887359 12.720011 11.529900 10.419546 43 H 11.021432 12.176231 12.282832 11.252805 9.998164 44 H 6.996849 8.149202 8.469567 7.717654 6.493485 45 H 5.341684 6.429152 6.724721 6.024352 4.851593 46 H 6.461658 7.448811 7.319192 6.159525 4.928041 47 H 6.817025 7.974601 8.117493 7.145011 5.828640 48 H 7.844143 8.946288 8.938136 7.824746 6.542660 26 27 28 29 30 26 C 0.000000 27 C 1.393748 0.000000 28 C 2.405792 1.385308 0.000000 29 C 2.825208 2.428901 1.384948 0.000000 30 C 2.443018 2.785968 2.380735 1.390394 0.000000 31 C 1.394882 2.378962 2.720502 2.394064 1.384310 32 H 5.559914 5.492941 6.270471 7.037896 7.091322 33 H 3.049775 3.543437 3.918240 3.899805 3.446027 34 H 3.196777 3.609149 4.993491 5.876988 5.634943 35 H 2.758444 4.040147 4.998682 5.055732 4.099500 36 H 7.296786 8.316138 9.604965 10.031205 9.209424 37 H 8.304610 9.118412 10.487231 11.129025 10.480124 38 H 10.013865 10.597471 11.981655 12.807385 12.337635 39 H 8.132018 8.174755 9.462086 10.593084 10.567367 40 H 5.898335 6.137715 7.480774 8.486368 8.320423 41 H 2.146034 1.081634 2.145996 3.402900 3.867496 42 H 3.908187 3.404873 2.147689 1.083161 2.162227 43 H 3.410123 3.868862 3.377271 2.162207 1.083386 44 H 2.752628 3.992858 4.928409 4.987663 4.058992 45 H 3.461355 4.469146 5.690066 6.121639 5.430968 46 H 3.332391 3.678422 4.770662 5.476107 5.248273 47 H 4.010182 4.743010 5.666736 5.989938 5.425500 48 H 2.668756 3.205894 3.956677 4.270913 3.875581 31 32 33 34 35 31 C 0.000000 32 H 6.400019 0.000000 33 H 2.983937 4.162712 0.000000 34 H 4.434782 5.025112 4.939680 0.000000 35 H 2.823858 7.125630 4.718035 3.490945 0.000000 36 H 7.845948 8.835322 8.537899 5.235584 5.212378 37 H 9.101465 8.414828 9.218513 5.622276 6.806271 38 H 10.990934 9.137184 10.836971 6.999175 8.928244 39 H 9.422579 7.414003 9.463059 4.995970 8.072192 40 H 7.124777 6.524886 7.563218 2.752419 5.623856 41 H 3.367019 5.154826 4.126382 3.169557 4.522637 42 H 3.386795 7.796350 4.661805 6.930402 6.063018 43 H 2.135601 7.883885 3.961904 6.556514 4.572199 44 H 2.821631 5.161000 2.696256 3.633666 2.562670 45 H 4.113836 4.605332 3.796730 2.539836 3.070281 46 H 4.258932 7.389766 6.180114 2.647920 3.061401 47 H 4.432669 8.586437 6.758238 3.889100 2.512495 48 H 3.076737 7.833379 5.640774 3.742933 2.474019 36 37 38 39 40 36 H 0.000000 37 H 2.336606 0.000000 38 H 4.726904 2.457388 0.000000 39 H 6.291859 4.957340 4.303469 0.000000 40 H 4.747481 4.298098 4.956556 2.472114 0.000000 41 H 8.219289 8.790102 10.065037 7.332842 5.455428 42 H 11.095130 12.212095 13.878749 11.571526 9.507799 43 H 9.719435 11.124014 13.085628 11.529215 9.238659 44 H 5.985797 7.000209 8.945395 8.242357 6.075944 45 H 4.836345 5.447346 7.241158 6.598918 4.561301 46 H 5.816700 6.899145 8.475753 6.380777 4.040693 47 H 5.393032 7.007438 8.908425 7.556023 5.157827 48 H 6.714302 8.125847 9.936789 8.085783 5.700233 41 42 43 44 45 41 H 0.000000 42 H 4.287890 0.000000 43 H 4.950474 2.518494 0.000000 44 H 4.475669 5.984613 4.538787 0.000000 45 H 4.538510 7.176805 6.087518 1.771954 0.000000 46 H 3.518042 6.435980 6.082701 4.762075 4.411304 47 H 4.911890 6.909390 6.005921 4.906901 4.852999 48 H 3.563913 5.172145 4.573766 4.424121 4.756244 46 47 48 46 H 0.000000 47 H 1.775962 0.000000 48 H 1.774635 1.771163 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2319121 0.0729731 0.0655470 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.4764706741 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4340144883 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-13308.chk" B after Tr= -0.000010 -0.000001 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 9.99D-15 for 3667. Iteration 1 A*A^-1 deviation from orthogonality is 2.37D-15 for 1282 226. Iteration 1 A^-1*A deviation from unit magnitude is 9.99D-15 for 3667. Iteration 1 A^-1*A deviation from orthogonality is 1.87D-15 for 2889 1728. Error on total polarization charges = 0.01037 SCF Done: E(RwB97XD) = -1794.99735037 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 0.000000154 0.000002306 0.000000985 2 9 0.000000472 0.000001527 0.000000961 3 9 -0.000001275 -0.000000627 -0.000000884 4 8 -0.000000161 -0.000000263 -0.000000518 5 7 0.000001746 0.000000394 0.000000267 6 7 0.000001892 -0.000001510 -0.000000752 7 7 0.000002068 -0.000000345 0.000000518 8 7 -0.000000911 0.000000251 0.000000615 9 7 -0.000000350 -0.000002983 -0.000002208 10 6 0.000002034 -0.000002130 -0.000000892 11 6 0.000001949 -0.000001894 -0.000000494 12 6 0.000000222 0.000000193 0.000000777 13 6 -0.000000195 0.000001171 0.000000160 14 6 -0.000000604 0.000001184 0.000000905 15 6 -0.000001549 0.000001716 0.000000539 16 6 -0.000000592 0.000001097 0.000000664 17 6 0.000000032 0.000001049 0.000000533 18 6 0.000000421 0.000000546 -0.000000127 19 6 0.000000400 -0.000002706 -0.000001156 20 6 -0.000000008 -0.000000258 0.000000073 21 6 0.000000452 -0.000000693 0.000000041 22 6 0.000000416 -0.000000849 -0.000000632 23 6 -0.000000302 -0.000001610 -0.000001374 24 6 -0.000000659 -0.000001797 -0.000001298 25 6 -0.000000154 -0.000001059 -0.000000825 26 6 -0.000000323 0.000000344 0.000000616 27 6 -0.000000861 -0.000000210 -0.000000187 28 6 -0.000001303 0.000000047 0.000000333 29 6 -0.000000808 0.000000812 -0.000000074 30 6 -0.000000288 0.000001312 0.000000986 31 6 -0.000000152 0.000001462 0.000001153 32 1 0.000002317 -0.000002307 -0.000001070 33 1 0.000001761 -0.000000073 0.000000222 34 1 -0.000000492 -0.000000400 -0.000000704 35 1 -0.000000469 0.000001815 0.000001027 36 1 0.000000498 0.000001543 0.000000989 37 1 0.000001010 0.000000169 0.000000410 38 1 0.000000863 -0.000001063 -0.000000392 39 1 -0.000000956 -0.000002308 -0.000001694 40 1 -0.000000972 -0.000001056 -0.000000674 41 1 -0.000001025 -0.000000635 -0.000000630 42 1 -0.000001068 0.000000850 0.000000309 43 1 -0.000000090 0.000001925 0.000001135 44 1 0.000001506 0.000000852 0.000000892 45 1 0.000001382 0.000000320 0.000000447 46 1 -0.000002084 0.000000719 0.000000025 47 1 -0.000002031 0.000001815 0.000000665 48 1 -0.000001913 0.000001356 0.000000335 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002983 RMS 0.000001116 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000000765 RMS 0.000000179 Search for a local minimum. Step number 33 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 DE= -1.16D-10 DEPred=-1.06D-11 R= 1.09D+01 Trust test= 1.09D+01 RLast= 5.24D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 -1 0 -1 0 0 0 -1 0 0 0 -1 0 0 0 0 ITU= 0 0 -1 0 1 -1 1 1 1 0 -1 0 0 Eigenvalues --- 0.00000 0.00295 0.00430 0.00528 0.00885 Eigenvalues --- 0.01075 0.01152 0.01392 0.01657 0.01794 Eigenvalues --- 0.01892 0.02001 0.02023 0.02074 0.02126 Eigenvalues --- 0.02163 0.02169 0.02180 0.02201 0.02213 Eigenvalues --- 0.02217 0.02239 0.02243 0.02249 0.02258 Eigenvalues --- 0.02269 0.02283 0.02320 0.02441 0.02514 Eigenvalues --- 0.03065 0.03087 0.03805 0.04307 0.04611 Eigenvalues --- 0.04741 0.04986 0.05145 0.05563 0.05615 Eigenvalues --- 0.05755 0.06242 0.06592 0.06720 0.06947 Eigenvalues --- 0.08395 0.08702 0.09013 0.09470 0.12167 Eigenvalues --- 0.14094 0.15041 0.15646 0.15888 0.15961 Eigenvalues --- 0.15981 0.15999 0.16002 0.16007 0.16015 Eigenvalues --- 0.16025 0.16052 0.16078 0.17276 0.18442 Eigenvalues --- 0.19008 0.19659 0.21522 0.21884 0.22494 Eigenvalues --- 0.22754 0.22943 0.23330 0.23655 0.23969 Eigenvalues --- 0.24413 0.24746 0.24867 0.24960 0.24978 Eigenvalues --- 0.25105 0.25678 0.26069 0.26635 0.27686 Eigenvalues --- 0.28253 0.29337 0.30126 0.30412 0.31029 Eigenvalues --- 0.33017 0.33927 0.34313 0.34517 0.34631 Eigenvalues --- 0.34714 0.34844 0.35163 0.35219 0.35413 Eigenvalues --- 0.35457 0.35505 0.35564 0.35578 0.35721 Eigenvalues --- 0.35762 0.35965 0.36163 0.36284 0.36878 Eigenvalues --- 0.39352 0.40188 0.41028 0.41991 0.42519 Eigenvalues --- 0.42740 0.43512 0.45115 0.45840 0.46494 Eigenvalues --- 0.47003 0.47038 0.47239 0.47573 0.47800 Eigenvalues --- 0.48083 0.48335 0.49376 0.50581 0.52457 Eigenvalues --- 0.52898 0.53224 0.54001 0.55748 0.59749 Eigenvalues --- 0.63108 0.67583 1.27432 Eigenvalue 1 is 6.70D-07 Eigenvector: D15 D16 D14 D18 D19 1 0.39711 0.38990 0.34753 0.29310 0.28589 D17 D65 D63 D30 D31 1 0.24352 0.15805 0.15533 0.15275 0.14140 En-DIIS/RFO-DIIS IScMMF= 0 using points: 33 32 31 30 29 RFO step: Lambda=-2.04134909D-11. DidBck=T Rises=F RFO-DIIS coefs: 0.12011 0.52881 0.18841 0.16007 0.00260 Iteration 1 RMS(Cart)= 0.00000780 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27539 0.00000 0.00000 0.00000 0.00000 3.27539 R2 3.24657 0.00000 0.00000 0.00000 0.00000 3.24657 R3 2.55986 0.00000 0.00000 0.00000 0.00000 2.55986 R4 2.54146 0.00000 0.00000 0.00000 0.00000 2.54146 R5 2.65406 0.00000 0.00000 0.00000 0.00000 2.65406 R6 1.84110 0.00000 0.00000 0.00000 0.00000 1.84110 R7 2.55558 0.00000 0.00000 0.00000 0.00000 2.55558 R8 2.54013 0.00000 0.00000 0.00000 0.00000 2.54013 R9 2.73568 0.00000 0.00000 0.00000 0.00000 2.73568 R10 2.49454 0.00000 0.00000 0.00000 0.00000 2.49454 R11 2.56897 0.00000 0.00000 0.00000 0.00000 2.56897 R12 2.49730 0.00000 0.00000 0.00000 0.00000 2.49730 R13 2.46222 0.00000 0.00000 0.00000 0.00000 2.46222 R14 2.60716 0.00000 0.00000 0.00000 0.00000 2.60716 R15 2.19182 0.00000 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Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000033 0.000006 NO RMS Displacement 0.000008 0.000004 NO Predicted change in Energy=-3.717162D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992899 7.927699 6.677248 2 9 0 -2.007024 10.812332 2.835650 3 9 0 2.412043 9.469456 -0.000104 4 8 0 1.072986 8.393435 4.471214 5 7 0 1.117246 11.169704 5.084433 6 7 0 2.151766 10.906558 5.914729 7 7 0 2.699636 12.550870 4.462361 8 7 0 -0.511386 7.358180 6.486225 9 7 0 3.789797 4.281873 11.978586 10 6 0 3.071505 11.759340 5.503163 11 6 0 1.464051 12.145326 4.227285 12 6 0 -0.104889 10.396142 5.145313 13 6 0 -0.064484 9.169023 4.193432 14 6 0 -1.365197 8.319444 4.372161 15 6 0 -1.373759 7.104241 3.433535 16 6 0 -1.499384 7.859308 5.800359 17 6 0 -2.209261 7.235667 8.040541 18 6 0 -0.890947 7.007101 7.765329 19 6 0 2.997854 4.744231 11.268429 20 6 0 0.109685 6.428971 8.681394 21 6 0 -0.108384 6.398465 10.064222 22 6 0 0.832836 5.843618 10.916360 23 6 0 2.017514 5.316162 10.389618 24 6 0 2.251273 5.348897 9.010529 25 6 0 1.300591 5.902571 8.167334 26 6 0 0.062458 9.652386 2.751355 27 6 0 1.187986 9.325464 1.997137 28 6 0 1.313264 9.799687 0.701569 29 6 0 0.352943 10.600270 0.105805 30 6 0 -0.775600 10.932576 0.846859 31 6 0 -0.899267 10.457743 2.141291 32 1 0 4.042585 11.816670 5.974252 33 1 0 0.794575 12.524724 3.468807 34 1 0 0.904679 7.946527 5.320416 35 1 0 -2.219798 8.957035 4.135844 36 1 0 -2.757777 7.022054 8.945760 37 1 0 -1.011551 6.825603 10.485839 38 1 0 0.658257 5.825474 11.985916 39 1 0 3.169983 4.940387 8.605426 40 1 0 1.475402 5.924229 7.098179 41 1 0 1.961299 8.705447 2.430149 42 1 0 0.485447 10.953806 -0.909425 43 1 0 -1.558928 11.555847 0.432546 44 1 0 -0.946221 11.045165 4.900706 45 1 0 -0.210283 10.061439 6.177617 46 1 0 -0.494582 6.482328 3.614660 47 1 0 -2.270364 6.502881 3.599942 48 1 0 -1.365039 7.426651 2.389962 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.904175 0.000000 3 F 8.727969 5.419683 0.000000 4 O 4.649185 4.244124 4.789945 0.000000 5 N 5.471832 3.865980 5.515420 2.843531 0.000000 6 N 5.993548 5.175436 6.092474 3.092457 1.352357 7 N 7.660574 5.274595 5.430600 4.464341 2.190560 8 N 2.553184 5.243548 7.421347 2.764464 4.375521 9 N 9.348861 12.642915 13.126242 8.980347 10.105152 10 C 7.268903 5.814112 5.997033 4.048248 2.083779 11 C 6.607201 3.970124 5.092129 3.780095 1.344178 12 C 4.096418 3.020906 5.802499 2.419222 1.447659 13 C 4.035573 2.884007 4.879466 1.404470 2.488592 14 C 2.848913 2.997882 5.891246 2.441316 3.846276 15 C 3.717711 3.808993 5.631733 2.953872 5.045648 16 C 1.733262 4.215157 7.178942 2.944318 4.279957 17 C 1.718012 6.318569 9.539299 4.985345 5.939770 18 C 2.539611 6.326701 8.790614 4.078008 5.342968 19 C 8.191614 11.531800 12.233183 7.951349 9.114011 20 C 3.986078 7.607038 9.482290 4.744754 6.035550 21 C 4.704314 8.679821 10.820083 6.054525 7.004655 22 C 6.078628 9.902060 11.610761 6.935355 7.903129 23 C 6.760625 10.171883 11.196062 6.737154 7.951064 24 C 6.292517 9.279620 9.909408 5.591329 7.112106 25 C 4.975496 7.966989 8.981372 4.462904 6.105783 26 C 5.265205 2.373887 3.622780 2.358821 2.976253 27 C 6.429384 3.622425 2.346917 2.646310 3.596890 28 C 7.599744 4.074808 1.344884 4.030570 4.596179 29 C 7.843542 3.614757 2.351563 4.944226 5.069038 30 C 6.923810 2.342254 3.608203 4.795879 4.647163 31 C 5.599940 1.354619 4.065349 3.685063 3.638035 32 H 8.069469 6.888925 6.622764 4.774535 3.125372 33 H 6.765478 3.343969 4.897367 4.260268 2.133177 34 H 4.127041 4.781727 5.735799 0.974268 3.238788 35 H 2.848851 2.275501 6.230778 3.357461 4.114801 36 H 2.453900 7.229335 10.618159 6.047892 6.865031 37 H 4.432350 8.683914 11.343102 6.555846 7.251081 38 H 6.777333 10.756386 12.649863 7.952180 8.740820 39 H 7.114986 9.724785 9.754081 5.780367 7.444160 40 H 4.914956 7.361385 7.989465 3.627652 5.630138 41 H 6.571669 4.511206 2.587084 2.247754 3.718900 42 H 8.877715 4.500890 2.596523 5.987652 6.030930 43 H 7.363154 2.555096 4.506531 5.765298 5.380620 44 H 4.130809 2.333232 6.146441 3.360555 2.075370 45 H 3.541953 3.867927 6.737304 2.709396 2.045882 46 H 4.208341 4.652233 5.517057 2.615967 5.170079 47 H 3.467273 4.384616 6.609526 3.938438 5.954734 48 H 4.613220 3.474711 4.914450 3.348171 5.237591 6 7 8 9 10 6 N 0.000000 7 N 2.261260 0.000000 8 N 4.473251 6.432008 0.000000 9 N 9.129072 11.227573 7.624295 0.000000 10 C 1.320054 1.359440 5.759664 9.917639 0.000000 11 C 2.203398 1.321513 5.649950 11.283867 2.088243 12 C 2.438241 3.602033 3.345520 9.962253 3.475031 13 C 3.300553 4.376022 2.955635 9.967364 4.273121 14 C 4.630519 5.868218 2.474326 10.036615 5.726812 15 C 5.748327 6.878721 3.182309 10.375258 6.761189 16 C 4.757070 6.436830 1.302951 8.885042 6.015946 17 C 6.083837 8.071681 2.305143 7.760271 7.401918 18 C 5.280965 7.384800 1.379648 6.862052 6.588034 19 C 8.206842 10.361232 6.482050 1.159858 9.080500 20 C 5.645646 7.873103 2.463316 5.387460 6.876508 21 C 6.530657 8.781681 3.726328 4.831208 7.723596 22 C 7.238042 9.493486 4.871029 3.508702 8.325269 23 C 7.162065 9.377562 5.079532 2.595296 8.154930 24 C 6.362506 8.529671 4.247542 3.509267 7.353107 25 C 5.553253 7.738478 2.868481 4.832024 6.673506 26 C 3.993130 4.275916 4.420626 11.308282 4.589778 27 C 4.333157 4.331935 5.187484 11.482010 4.665149 28 C 5.394931 4.861542 6.538544 12.796507 5.476035 29 C 6.088774 5.318965 7.208882 13.881535 6.153494 30 C 5.852645 5.269535 6.681959 13.747365 6.096304 31 C 4.873302 4.766619 5.351280 12.526016 5.363149 32 H 2.099296 2.151366 6.393662 9.637899 1.080837 33 H 3.231558 2.148742 6.124013 12.220159 3.147829 34 H 3.266530 5.015786 1.926267 8.129257 4.389314 35 H 5.106431 6.101074 3.316519 10.930735 6.141690 36 H 6.955583 8.969506 3.347919 7.718637 8.262801 37 H 6.896073 9.101313 4.065798 5.634874 8.114196 38 H 8.056506 10.295730 5.827851 3.491318 9.113759 39 H 6.623580 8.677884 4.887659 3.492280 7.492119 40 H 5.165426 7.235928 2.525476 5.645541 6.256208 41 H 4.125950 4.411611 4.937718 10.681014 4.472386 42 H 7.024808 6.025723 8.283589 14.884027 6.961169 43 H 6.651704 5.946836 7.440752 14.657101 6.869752 44 H 3.262664 3.968825 4.036931 10.875126 4.124939 45 H 2.522422 4.196069 2.737429 9.113466 3.756046 46 H 5.645112 6.910054 3.002214 9.651589 6.643063 47 H 6.656264 7.875459 3.486570 10.576394 7.732281 48 H 6.074673 6.861053 4.184828 11.331535 6.938814 11 12 13 14 15 11 C 0.000000 12 C 2.522696 0.000000 13 C 3.346034 1.553554 0.000000 14 C 4.760568 2.549277 1.563837 0.000000 15 C 5.839156 3.921330 2.560268 1.535517 0.000000 16 C 5.443020 2.968035 2.521212 1.506480 2.487522 17 C 7.220727 4.774865 4.810217 3.917145 4.683998 18 C 6.668218 4.355224 4.256219 3.668889 4.359700 19 C 10.329883 8.891775 8.888886 8.909370 9.277188 20 C 7.372253 5.318681 5.261181 4.931395 5.495145 21 C 8.340791 6.338541 6.491848 6.137531 6.787142 22 C 9.211606 7.410114 7.553890 7.334003 7.902588 23 C 9.215104 7.603521 7.587619 7.528095 7.942609 24 C 8.348089 6.779829 6.569667 6.589193 6.879313 25 C 7.383949 5.594655 5.322127 5.229822 5.568214 26 C 3.218320 2.512411 1.526217 2.538099 3.003520 27 C 3.605744 3.567756 2.533153 3.629264 3.682337 28 C 4.237385 4.702528 3.806446 4.778966 4.684993 29 C 4.539642 5.064377 4.351023 5.133806 5.126159 30 C 4.232502 4.383414 3.849072 4.427622 4.658845 31 C 3.575553 3.107889 2.562995 3.125091 3.625054 32 H 3.131892 4.461679 5.200901 6.636369 7.615709 33 H 1.080477 2.854920 3.538897 4.813008 5.838198 34 H 4.374671 2.655278 1.924543 2.488090 3.075881 35 H 4.872813 2.750072 2.166480 1.092112 2.154499 36 H 8.144677 5.732860 5.869236 4.953817 5.683915 37 H 8.578902 6.487836 6.781073 6.303466 7.067095 38 H 10.039232 8.262400 8.510257 8.263384 8.882992 39 H 8.601713 7.243096 6.914393 7.064448 7.216392 40 H 6.851584 5.129231 4.619252 4.608387 4.789547 41 H 3.912764 3.807847 2.725411 3.871174 3.833179 42 H 5.363131 6.108955 5.433877 6.185459 6.094022 43 H 4.887324 5.066490 4.698357 5.102196 5.371873 44 H 2.733727 1.090368 2.190344 2.807928 4.226850 45 H 3.309044 1.090315 2.180517 2.761892 4.198653 46 H 6.023380 4.220510 2.781779 2.169511 1.092032 47 H 6.795337 4.715393 3.510905 2.171532 1.092348 48 H 5.800465 4.242383 2.824856 2.173981 1.092277 16 17 18 19 20 16 C 0.000000 17 C 2.431310 0.000000 18 C 2.226558 1.365993 0.000000 19 C 7.734898 6.613665 5.702198 0.000000 20 C 3.596572 2.537511 1.474677 4.227602 0.000000 21 C 4.716934 3.034777 2.503547 3.719586 1.400249 22 C 5.972916 4.411631 3.775462 2.453550 2.420879 23 C 6.316443 5.202719 4.266768 1.435438 2.792164 24 C 5.538482 4.939347 3.764799 2.453797 2.421010 25 C 4.155869 3.756632 2.486852 3.720114 1.399861 26 C 3.866640 6.243134 5.748604 10.259000 6.749666 27 C 4.882220 7.240944 6.555060 10.498580 7.364217 28 C 6.137892 8.534804 7.909095 11.834442 8.745738 29 C 6.585737 8.991411 8.551399 12.879942 9.539373 30 C 5.874181 8.214109 7.955369 12.694239 9.079985 31 C 4.527780 6.848285 6.598243 11.451482 7.747383 32 H 6.812076 8.021267 7.118964 8.896020 7.198863 33 H 5.697763 7.609068 7.193418 11.234973 8.049743 34 H 2.453054 4.195357 3.175594 7.072124 3.772422 35 H 2.120050 4.267303 4.329117 9.790065 5.699090 36 H 3.489713 1.079779 2.208777 6.611396 2.940063 37 H 4.822888 2.753570 2.729224 4.584745 2.161136 38 H 6.859519 5.077134 4.648615 2.675366 3.403675 39 H 6.179926 5.875685 4.633381 2.675760 3.403980 40 H 3.778653 4.023016 2.686505 4.593609 2.150935 41 H 4.904141 7.143552 6.283617 9.740682 6.905715 42 H 7.650927 10.059220 9.629242 13.898602 10.611275 43 H 6.517773 8.773168 8.654883 13.585976 9.854574 44 H 3.356345 5.095695 4.951271 9.788023 6.059521 45 H 2.579436 3.930826 3.509006 8.030020 4.423360 46 H 2.771820 4.805837 4.202446 8.590592 5.102919 47 H 2.697432 4.501070 4.416728 9.468509 5.611707 48 H 3.440356 5.716487 5.412519 10.249751 6.538524 21 22 23 24 25 21 C 0.000000 22 C 1.385601 0.000000 23 C 2.407635 1.399689 0.000000 24 C 2.789237 2.426707 1.399143 0.000000 25 C 2.414395 2.789160 2.407571 1.386120 0.000000 26 C 8.005948 9.042538 8.998229 7.904947 6.702754 27 C 8.679041 9.581331 9.337898 8.132117 7.056926 28 C 10.062239 10.964636 10.698423 9.472497 8.421717 29 C 10.818412 11.820496 11.681155 10.510693 9.378414 30 C 10.293839 11.396465 11.419712 10.343353 9.121451 31 C 8.937341 10.064401 10.147825 9.122097 7.867793 32 H 7.957094 8.390725 8.114984 7.366130 6.877842 33 H 9.046872 10.005233 10.067600 9.182873 8.135424 34 H 5.091806 5.978459 5.818421 4.709345 3.526960 35 H 6.793380 8.061472 8.385729 7.534699 6.162450 36 H 2.942635 4.261980 5.272399 5.281499 4.281301 37 H 1.084398 2.133403 3.385691 3.873400 3.401978 38 H 2.146850 1.083862 2.157578 3.408482 3.872996 39 H 3.873211 3.408591 2.157019 1.083981 2.147638 40 H 3.395687 3.872712 3.390752 2.142444 1.083569 41 H 8.239225 9.026587 8.651217 7.392694 6.419342 42 H 11.896415 12.887354 12.720009 11.529902 10.419548 43 H 11.021427 12.176225 12.282829 11.252807 9.998166 44 H 6.996834 8.149185 8.469554 7.717648 6.493481 45 H 5.341672 6.429137 6.724707 6.024343 4.851587 46 H 6.461658 7.448813 7.319195 6.159528 4.928043 47 H 6.817035 7.974613 8.117505 7.145022 5.828650 48 H 7.844145 8.946290 8.938139 7.824748 6.542663 26 27 28 29 30 26 C 0.000000 27 C 1.393748 0.000000 28 C 2.405792 1.385308 0.000000 29 C 2.825208 2.428901 1.384949 0.000000 30 C 2.443018 2.785968 2.380735 1.390395 0.000000 31 C 1.394882 2.378963 2.720502 2.394065 1.384310 32 H 5.559910 5.492930 6.270455 7.037880 7.091311 33 H 3.049764 3.543423 3.918223 3.899788 3.446011 34 H 3.196774 3.609143 4.993485 5.876983 5.634939 35 H 2.758444 4.040148 4.998683 5.055732 4.099499 36 H 7.296782 8.316135 9.604962 10.031202 9.209420 37 H 8.304603 9.118406 10.487225 11.129019 10.480117 38 H 10.013857 10.597464 11.981647 12.807377 12.337626 39 H 8.132022 8.174760 9.462091 10.593089 10.567370 40 H 5.898342 6.137722 7.480781 8.486375 8.320430 41 H 2.146034 1.081634 2.145996 3.402901 3.867496 42 H 3.908187 3.404873 2.147690 1.083161 2.162226 43 H 3.410123 3.868862 3.377271 2.162207 1.083386 44 H 2.752631 3.992859 4.928411 4.987668 4.058998 45 H 3.461355 4.469141 5.690062 6.121638 5.430971 46 H 3.332395 3.678429 4.770668 5.476112 5.248276 47 H 4.010180 4.743010 5.666735 5.989935 5.425494 48 H 2.668754 3.205891 3.956675 4.270912 3.875579 31 32 33 34 35 31 C 0.000000 32 H 6.400014 0.000000 33 H 2.983925 4.162711 0.000000 34 H 4.434779 5.025133 4.939683 0.000000 35 H 2.823857 7.125637 4.718028 3.490944 0.000000 36 H 7.845943 8.835334 8.537892 5.235585 5.212376 37 H 9.101458 8.414836 9.218504 5.622278 6.806269 38 H 10.990925 9.137188 10.836959 6.999177 8.928242 39 H 9.422583 7.414026 9.463065 4.995975 8.072197 40 H 7.124784 6.524914 7.563227 2.752427 5.623864 41 H 3.367020 5.154816 4.126370 3.169551 4.522639 42 H 3.386795 7.796331 4.661787 6.930397 6.063018 43 H 2.135602 7.883876 3.961892 6.556510 4.572197 44 H 2.821638 5.160999 2.696257 3.633668 2.562675 45 H 4.113840 4.605331 3.796731 2.539840 3.070293 46 H 4.258934 7.389775 6.180110 2.647908 3.061401 47 H 4.432663 8.586445 6.758228 3.889093 2.512493 48 H 3.076735 7.833377 5.640761 3.742920 2.474023 36 37 38 39 40 36 H 0.000000 37 H 2.336609 0.000000 38 H 4.726906 2.457386 0.000000 39 H 6.291860 4.957340 4.303470 0.000000 40 H 4.747482 4.298099 4.956556 2.472113 0.000000 41 H 8.219288 8.790097 10.065031 7.332847 5.455436 42 H 11.095127 12.212089 13.878742 11.571531 9.507806 43 H 9.719431 11.124007 13.085620 11.529219 9.238666 44 H 5.985785 7.000192 8.945374 8.242354 6.075947 45 H 4.836343 5.447334 7.241139 6.598911 4.561302 46 H 5.816699 6.899145 8.475755 6.380781 4.040695 47 H 5.393041 7.007449 8.908438 7.556033 5.157835 48 H 6.714306 8.125850 9.936792 8.085786 5.700236 41 42 43 44 45 41 H 0.000000 42 H 4.287891 0.000000 43 H 4.950474 2.518493 0.000000 44 H 4.475668 5.984618 4.538796 0.000000 45 H 4.538502 7.176804 6.087523 1.771954 0.000000 46 H 3.518051 6.435986 6.082703 4.762077 4.411306 47 H 4.911892 6.909386 6.005914 4.906902 4.853008 48 H 3.563911 5.172144 4.573765 4.424126 4.756249 46 47 48 46 H 0.000000 47 H 1.775962 0.000000 48 H 1.774635 1.771162 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2319121 0.0729731 0.0655470 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.4767196470 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4342634330 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-13308.chk" B after Tr= 0.000009 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 6.22D-15 for 3651. Iteration 1 A*A^-1 deviation from orthogonality is 2.34D-15 for 3521 705. Iteration 1 A^-1*A deviation from unit magnitude is 6.22D-15 for 3651. Iteration 1 A^-1*A deviation from orthogonality is 1.83D-15 for 3673 3672. Error on total polarization charges = 0.01037 SCF Done: E(RwB97XD) = -1794.99735037 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 0.000000062 0.000001865 0.000001247 2 9 0.000000438 0.000001879 0.000001276 3 9 -0.000001537 -0.000000569 -0.000000719 4 8 -0.000000418 -0.000000318 -0.000000283 5 7 0.000001494 -0.000000412 0.000000055 6 7 0.000001648 -0.000001122 -0.000000327 7 7 0.000002189 -0.000001369 -0.000000411 8 7 -0.000000319 0.000000447 0.000000159 9 7 -0.000000046 -0.000003133 -0.000001952 10 6 0.000002101 -0.000001771 -0.000000605 11 6 0.000001763 -0.000000643 0.000000025 12 6 0.000001089 0.000000317 0.000000413 13 6 -0.000000128 0.000000459 0.000000203 14 6 -0.000000553 0.000001266 0.000000609 15 6 -0.000001716 0.000001350 0.000000491 16 6 -0.000000233 0.000001053 0.000000665 17 6 0.000000205 0.000001244 0.000000831 18 6 -0.000000018 0.000000488 0.000000268 19 6 -0.000000178 -0.000002456 -0.000001654 20 6 -0.000000064 -0.000000298 -0.000000222 21 6 0.000000468 -0.000000368 -0.000000141 22 6 0.000000484 -0.000001153 -0.000000572 23 6 -0.000000039 -0.000001801 -0.000001083 24 6 -0.000000581 -0.000001690 -0.000001186 25 6 -0.000000579 -0.000000948 -0.000000756 26 6 -0.000000374 0.000000594 0.000000258 27 6 -0.000000867 -0.000000039 -0.000000243 28 6 -0.000001147 0.000000069 -0.000000183 29 6 -0.000000814 0.000000732 0.000000287 30 6 -0.000000305 0.000001352 0.000000768 31 6 -0.000000111 0.000001224 0.000000758 32 1 0.000002287 -0.000002412 -0.000000993 33 1 0.000001755 -0.000000013 0.000000381 34 1 -0.000000401 -0.000000381 -0.000000234 35 1 -0.000000251 0.000001804 0.000001072 36 1 0.000000427 0.000001451 0.000001017 37 1 0.000000918 0.000000117 0.000000291 38 1 0.000000868 -0.000001158 -0.000000526 39 1 -0.000001013 -0.000002202 -0.000001629 40 1 -0.000000983 -0.000000919 -0.000000822 41 1 -0.000001092 -0.000000604 -0.000000625 42 1 -0.000000995 0.000000796 0.000000280 43 1 -0.000000078 0.000001911 0.000001189 44 1 0.000001355 0.000000889 0.000000860 45 1 0.000001238 0.000000249 0.000000429 46 1 -0.000002012 0.000000788 0.000000037 47 1 -0.000002014 0.000001912 0.000000760 48 1 -0.000001921 0.000001521 0.000000535 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003133 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 0.000000278 RMS 0.000000068 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 23 24 25 26 27 28 29 30 31 32 33 34 DE= 6.50D-11 DEPred=-3.72D-11 R=-1.75D+00 Trust test=-1.75D+00 RLast= 4.67D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 0 -1 0 -1 0 0 0 -1 0 0 0 -1 0 0 0 ITU= 0 0 0 -1 0 1 -1 1 1 1 0 -1 0 0 Eigenvalues --- 0.00000 0.00080 0.00299 0.00356 0.00537 Eigenvalues --- 0.00917 0.01218 0.01311 0.01440 0.01640 Eigenvalues --- 0.01692 0.01863 0.01966 0.02045 0.02134 Eigenvalues --- 0.02148 0.02166 0.02172 0.02192 0.02209 Eigenvalues --- 0.02214 0.02231 0.02243 0.02254 0.02257 Eigenvalues --- 0.02263 0.02300 0.02394 0.02446 0.02522 Eigenvalues --- 0.02604 0.03006 0.03728 0.04272 0.04389 Eigenvalues --- 0.04558 0.05029 0.05178 0.05336 0.05590 Eigenvalues --- 0.05632 0.06077 0.06483 0.07201 0.07308 Eigenvalues --- 0.08026 0.08595 0.09011 0.09562 0.13423 Eigenvalues --- 0.13759 0.14804 0.15148 0.15771 0.15963 Eigenvalues --- 0.15984 0.15992 0.16000 0.16006 0.16010 Eigenvalues --- 0.16029 0.16051 0.16169 0.17353 0.18080 Eigenvalues --- 0.18832 0.19192 0.21049 0.21703 0.21975 Eigenvalues --- 0.22520 0.22731 0.23164 0.23538 0.23883 Eigenvalues --- 0.24171 0.24471 0.24841 0.24916 0.25067 Eigenvalues --- 0.25414 0.25673 0.25928 0.26670 0.27070 Eigenvalues --- 0.28579 0.29274 0.30086 0.30833 0.32537 Eigenvalues --- 0.33067 0.33859 0.34319 0.34487 0.34589 Eigenvalues --- 0.34731 0.34960 0.35176 0.35331 0.35413 Eigenvalues --- 0.35493 0.35528 0.35564 0.35588 0.35730 Eigenvalues --- 0.35832 0.35925 0.36424 0.36517 0.37388 Eigenvalues --- 0.39429 0.40421 0.40542 0.41458 0.42276 Eigenvalues --- 0.42780 0.43717 0.44941 0.45857 0.46561 Eigenvalues --- 0.46855 0.47062 0.47315 0.47747 0.47958 Eigenvalues --- 0.48164 0.48806 0.50769 0.52233 0.52745 Eigenvalues --- 0.53033 0.54223 0.55156 0.57610 0.59929 Eigenvalues --- 0.64529 0.68666 1.27385 Eigenvalue 1 is 1.06D-11 Eigenvector: D63 D65 D67 D64 D66 1 -0.35303 -0.34465 -0.32238 -0.21820 -0.20981 D68 D19 D27 D2 D17 1 -0.18754 0.17670 -0.16988 0.16681 0.16168 En-DIIS/RFO-DIIS IScMMF= 0 using points: 34 33 32 31 30 RFO step: Lambda=-3.85749480D-12. DidBck=T Rises=F RFO-DIIS coefs: -0.02268 0.12282 0.27899 0.45200 0.16887 Iteration 1 RMS(Cart)= 0.00003869 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27539 0.00000 0.00000 0.00000 0.00000 3.27539 R2 3.24657 0.00000 0.00000 0.00000 0.00000 3.24658 R3 2.55986 0.00000 0.00000 0.00000 0.00000 2.55986 R4 2.54146 0.00000 0.00000 -0.00001 -0.00001 2.54146 R5 2.65406 0.00000 0.00000 -0.00001 -0.00001 2.65405 R6 1.84110 0.00000 0.00000 -0.00001 -0.00001 1.84109 R7 2.55558 0.00000 0.00000 0.00000 0.00000 2.55558 R8 2.54013 0.00000 0.00000 0.00001 0.00001 2.54014 R9 2.73568 0.00000 0.00000 0.00000 0.00000 2.73568 R10 2.49454 0.00000 0.00000 0.00000 0.00000 2.49454 R11 2.56897 0.00000 0.00000 0.00000 0.00000 2.56897 R12 2.49730 0.00000 0.00000 -0.00001 -0.00001 2.49729 R13 2.46222 0.00000 0.00000 0.00000 0.00000 2.46222 R14 2.60716 0.00000 0.00000 0.00000 0.00000 2.60716 R15 2.19181 0.00000 0.00000 0.00000 0.00000 2.19181 R16 2.04249 0.00000 0.00000 0.00000 0.00000 2.04248 R17 2.04181 0.00000 0.00000 0.00000 0.00000 2.04181 R18 2.93579 0.00000 0.00000 0.00001 0.00001 2.93580 R19 2.06050 0.00000 0.00000 0.00000 0.00000 2.06050 R20 2.06040 0.00000 0.00000 0.00000 0.00000 2.06040 R21 2.95522 0.00000 0.00000 0.00000 0.00000 2.95523 R22 2.88413 0.00000 0.00000 0.00000 0.00000 2.88413 R23 2.90171 0.00000 0.00000 0.00000 0.00000 2.90171 R24 2.84683 0.00000 0.00000 0.00000 0.00000 2.84684 R25 2.06379 0.00000 0.00000 0.00000 0.00000 2.06379 R26 2.06364 0.00000 0.00000 0.00000 0.00000 2.06364 R27 2.06424 0.00000 0.00000 0.00000 0.00000 2.06424 R28 2.06410 0.00000 0.00000 0.00000 0.00000 2.06411 R29 2.58135 0.00000 0.00000 0.00000 0.00000 2.58135 R30 2.04049 0.00000 0.00000 0.00000 0.00000 2.04049 R31 2.78674 0.00000 0.00000 0.00001 0.00001 2.78674 R32 2.71258 0.00000 0.00000 -0.00001 -0.00001 2.71258 R33 2.64609 0.00000 0.00000 0.00000 0.00000 2.64609 R34 2.64535 0.00000 0.00000 0.00001 0.00001 2.64536 R35 2.61841 0.00000 0.00000 0.00000 0.00000 2.61840 R36 2.04922 0.00000 0.00000 0.00000 0.00000 2.04922 R37 2.64503 0.00000 0.00000 0.00000 0.00000 2.64503 R38 2.04820 0.00000 0.00000 0.00000 0.00000 2.04820 R39 2.64400 0.00000 0.00000 0.00000 0.00000 2.64400 R40 2.61939 0.00000 0.00000 0.00000 0.00000 2.61938 R41 2.04843 0.00000 0.00000 0.00000 0.00000 2.04843 R42 2.04765 0.00000 0.00000 0.00000 0.00000 2.04765 R43 2.63380 0.00000 0.00000 0.00000 0.00000 2.63380 R44 2.63595 0.00000 0.00000 0.00000 0.00000 2.63594 R45 2.61785 0.00000 0.00000 0.00000 0.00000 2.61786 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61717 0.00000 0.00000 0.00000 0.00000 2.61718 R48 2.62746 0.00000 0.00000 0.00000 0.00000 2.62747 R49 2.04688 0.00000 0.00000 0.00000 0.00000 2.04688 R50 2.61597 0.00000 0.00000 0.00000 0.00000 2.61597 R51 2.04730 0.00000 0.00000 0.00000 0.00000 2.04730 A1 1.56332 0.00000 0.00000 0.00000 0.00000 1.56332 A2 1.86064 0.00000 0.00000 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0.00001 1.91355 A22 1.92945 0.00000 0.00000 -0.00001 -0.00001 1.92944 A23 1.86964 0.00000 0.00000 -0.00002 -0.00002 1.86962 A24 1.91501 0.00000 0.00000 0.00002 0.00002 1.91503 A25 1.90809 0.00000 0.00000 0.00000 0.00000 1.90809 A26 1.92754 0.00000 0.00000 0.00000 0.00000 1.92754 A27 1.94412 0.00000 0.00000 -0.00001 -0.00001 1.94411 A28 1.92663 0.00000 0.00000 0.00000 0.00000 1.92663 A29 1.88490 0.00000 0.00000 0.00001 0.00001 1.88491 A30 1.91484 0.00000 0.00000 0.00001 0.00001 1.91484 A31 1.90222 0.00000 0.00000 0.00000 0.00000 1.90222 A32 1.88995 0.00000 0.00000 0.00000 0.00000 1.88994 A33 1.92285 0.00000 0.00000 -0.00001 -0.00001 1.92284 A34 1.92531 0.00000 0.00000 0.00001 0.00001 1.92532 A35 1.92877 0.00000 0.00000 0.00001 0.00001 1.92878 A36 1.89867 0.00000 0.00000 0.00000 0.00000 1.89867 A37 1.89667 0.00000 0.00000 0.00000 0.00000 1.89667 A38 1.89083 0.00000 0.00000 0.00000 0.00000 1.89083 A39 1.98477 0.00000 0.00000 0.00000 0.00000 1.98477 A40 2.14639 0.00000 0.00000 0.00000 0.00000 2.14639 A41 2.15193 0.00000 0.00000 0.00000 0.00000 2.15193 A42 1.92595 0.00000 0.00000 0.00000 0.00000 1.92595 A43 2.10973 0.00000 0.00000 0.00000 0.00000 2.10974 A44 2.24729 0.00000 0.00000 0.00000 0.00000 2.24728 A45 1.99295 0.00000 0.00000 0.00000 0.00000 1.99294 A46 2.08175 0.00000 0.00000 0.00000 0.00000 2.08176 A47 2.20844 0.00000 0.00000 0.00000 0.00000 2.20844 A48 2.11336 0.00000 0.00000 0.00000 0.00000 2.11336 A49 2.09043 0.00000 0.00000 0.00000 0.00000 2.09043 A50 2.07939 0.00000 0.00000 0.00000 0.00000 2.07939 A51 2.10630 0.00000 0.00000 0.00000 0.00000 2.10630 A52 2.10029 0.00000 0.00000 0.00000 0.00000 2.10029 A53 2.07645 0.00000 0.00000 0.00000 0.00000 2.07645 A54 2.08794 0.00000 0.00000 0.00000 0.00000 2.08794 A55 2.09921 0.00000 0.00000 0.00000 0.00000 2.09921 A56 2.09599 0.00000 0.00000 0.00000 0.00000 2.09599 A57 2.09185 0.00000 0.00000 0.00000 0.00000 2.09185 A58 2.09286 0.00000 0.00000 0.00000 0.00000 2.09286 A59 2.09847 0.00000 0.00000 0.00000 0.00000 2.09847 A60 2.08788 0.00000 0.00000 0.00000 0.00000 2.08789 A61 2.09572 0.00000 0.00000 0.00000 0.00000 2.09572 A62 2.09958 0.00000 0.00000 0.00000 0.00000 2.09958 A63 2.10633 0.00000 0.00000 0.00000 0.00000 2.10633 A64 2.08526 0.00000 0.00000 0.00000 0.00000 2.08526 A65 2.09158 0.00000 0.00000 0.00000 0.00000 2.09157 A66 2.09924 0.00000 0.00000 -0.00001 -0.00001 2.09923 A67 2.13976 0.00000 0.00000 0.00000 0.00000 2.13976 A68 2.04377 0.00000 0.00000 0.00000 0.00000 2.04377 A69 2.09304 0.00000 0.00000 0.00000 0.00000 2.09304 A70 2.08884 0.00000 0.00000 0.00000 0.00000 2.08883 A71 2.10130 0.00000 0.00000 0.00000 0.00000 2.10131 A72 2.06891 0.00000 0.00000 0.00000 0.00000 2.06891 A73 2.07603 0.00000 0.00000 0.00000 0.00000 2.07603 A74 2.13824 0.00000 0.00000 0.00000 0.00000 2.13824 A75 2.06201 0.00000 0.00000 0.00000 0.00000 2.06201 A76 2.10255 0.00000 0.00000 0.00000 0.00000 2.10254 A77 2.11863 0.00000 0.00000 0.00000 0.00000 2.11863 A78 2.08163 0.00000 0.00000 0.00000 0.00000 2.08163 A79 2.11828 0.00000 0.00000 0.00000 0.00000 2.11828 A80 2.08327 0.00000 0.00000 0.00000 0.00000 2.08327 A81 2.08377 0.00000 0.00000 0.00000 0.00000 2.08377 A82 2.05169 0.00000 0.00000 0.00000 0.00000 2.05169 A83 2.14768 0.00000 0.00000 0.00000 0.00000 2.14768 A84 3.14150 0.00000 0.00000 -0.00001 -0.00001 3.14149 A85 3.14189 0.00000 0.00000 0.00002 0.00002 3.14191 D1 0.00026 0.00000 0.00000 -0.00001 -0.00001 0.00024 D2 3.12762 0.00000 0.00000 -0.00001 -0.00001 3.12761 D3 0.00807 0.00000 0.00000 0.00001 0.00001 0.00808 D4 -3.11309 0.00000 0.00000 0.00000 0.00000 -3.11309 D5 1.26435 0.00000 0.00000 -0.00002 -0.00002 1.26433 D6 -0.84909 0.00000 0.00000 -0.00005 -0.00004 -0.84914 D7 -2.95012 0.00000 0.00000 -0.00003 -0.00003 -2.95015 D8 0.00508 0.00000 0.00000 -0.00001 0.00000 0.00508 D9 3.08667 0.00000 0.00000 0.00001 0.00001 3.08667 D10 -0.00609 0.00000 0.00000 0.00002 0.00001 -0.00608 D11 -3.14016 0.00000 0.00000 -0.00002 -0.00002 -3.14017 D12 -3.08131 0.00000 0.00000 0.00000 0.00000 -3.08131 D13 0.06780 0.00000 0.00000 -0.00003 -0.00003 0.06778 D14 -1.58266 0.00000 0.00001 -0.00002 -0.00002 -1.58268 D15 2.55890 0.00000 0.00001 -0.00002 -0.00001 2.55889 D16 0.51520 0.00000 0.00001 -0.00002 -0.00001 0.51518 D17 1.48593 0.00000 0.00000 -0.00001 -0.00001 1.48592 D18 -0.65569 0.00000 0.00000 0.00000 0.00000 -0.65569 D19 -2.69940 0.00000 0.00000 0.00000 0.00000 -2.69940 D20 -0.00262 0.00000 0.00000 -0.00001 -0.00001 -0.00263 D21 3.13200 0.00000 0.00000 0.00001 0.00001 3.13200 D22 -0.00086 0.00000 0.00000 0.00002 0.00002 -0.00084 D23 -3.13534 0.00000 0.00000 0.00000 0.00000 -3.13534 D24 0.00412 0.00000 0.00000 -0.00002 -0.00002 0.00411 D25 3.13784 0.00000 0.00000 0.00001 0.00001 3.13785 D26 -0.00852 0.00000 0.00000 0.00001 0.00001 -0.00851 D27 -3.13584 0.00000 0.00000 0.00001 0.00001 -3.13583 D28 0.01515 0.00000 0.00000 0.00000 0.00000 0.01515 D29 -3.13630 0.00000 0.00000 0.00000 0.00000 -3.13630 D30 0.95265 0.00000 0.00000 0.00001 0.00001 0.95266 D31 3.07479 0.00000 0.00000 0.00002 0.00002 3.07481 D32 -1.09209 0.00000 0.00000 0.00003 0.00003 -1.09206 D33 3.07675 0.00000 0.00000 0.00001 0.00001 3.07677 D34 -1.08429 0.00000 0.00000 0.00002 0.00002 -1.08427 D35 1.03202 0.00000 0.00000 0.00003 0.00003 1.03205 D36 -1.11128 0.00000 0.00000 0.00001 0.00001 -1.11127 D37 1.01086 0.00000 0.00000 0.00002 0.00002 1.01088 D38 3.12717 0.00000 0.00000 0.00003 0.00003 3.12720 D39 -1.04229 0.00000 0.00000 0.00002 0.00002 -1.04227 D40 1.08950 0.00000 0.00000 0.00002 0.00002 1.08952 D41 -3.13056 0.00000 0.00000 0.00002 0.00002 -3.13054 D42 3.12832 0.00000 0.00000 0.00000 0.00000 3.12832 D43 -1.02307 0.00000 0.00000 0.00000 0.00000 -1.02307 D44 1.04005 0.00000 0.00000 0.00000 0.00000 1.04005 D45 1.02375 0.00000 0.00000 -0.00001 -0.00001 1.02375 D46 -3.12764 0.00000 0.00000 -0.00001 -0.00001 -3.12765 D47 -1.06452 0.00000 0.00000 -0.00001 -0.00001 -1.06452 D48 -0.02881 0.00000 0.00000 -0.00004 -0.00004 -0.02884 D49 -3.13850 0.00000 0.00000 -0.00004 -0.00004 -3.13854 D50 2.04344 0.00000 0.00000 -0.00003 -0.00003 2.04341 D51 -1.06626 0.00000 0.00000 -0.00004 -0.00004 -1.06630 D52 -2.13105 0.00000 0.00000 -0.00001 -0.00001 -2.13106 D53 1.04244 0.00000 0.00000 -0.00002 -0.00002 1.04242 D54 1.00704 0.00000 0.00000 0.00000 0.00000 1.00704 D55 3.10351 0.00000 0.00000 0.00000 0.00000 3.10351 D56 -1.08916 0.00000 0.00000 0.00001 0.00001 -1.08915 D57 -1.13155 0.00000 0.00000 0.00001 0.00000 -1.13154 D58 0.96492 0.00000 0.00000 0.00000 0.00000 0.96493 D59 3.05543 0.00000 0.00000 0.00001 0.00001 3.05545 D60 3.08501 0.00000 0.00000 0.00001 0.00001 3.08501 D61 -1.10171 0.00000 0.00000 0.00001 0.00001 -1.10170 D62 0.98880 0.00000 0.00000 0.00001 0.00001 0.98882 D63 2.36967 0.00000 0.00000 0.00001 0.00001 2.36967 D64 -0.78751 0.00000 0.00000 0.00001 0.00001 -0.78750 D65 -1.76458 0.00000 0.00000 0.00000 0.00000 -1.76459 D66 1.36143 0.00000 0.00000 0.00000 0.00000 1.36142 D67 0.30964 0.00000 0.00000 0.00000 0.00000 0.30963 D68 -2.84754 0.00000 0.00000 0.00000 0.00000 -2.84754 D69 -0.01466 0.00000 0.00000 -0.00001 -0.00001 -0.01467 D70 3.13764 0.00000 0.00000 -0.00001 -0.00001 3.13763 D71 3.10444 0.00000 0.00000 0.00000 0.00000 3.10444 D72 -0.02644 0.00000 0.00000 -0.00001 -0.00001 -0.02645 D73 2.83196 0.00000 0.00000 0.00002 0.00002 2.83198 D74 -0.30742 0.00000 0.00000 0.00002 0.00002 -0.30740 D75 -0.32082 0.00000 0.00000 0.00003 0.00003 -0.32080 D76 2.82298 0.00000 0.00000 0.00002 0.00002 2.82300 D77 3.13259 0.00000 0.00000 -0.00001 -0.00001 3.13258 D78 -0.02755 0.00000 0.00000 -0.00001 -0.00001 -0.02756 D79 -0.01121 0.00000 0.00000 0.00000 0.00000 -0.01121 D80 3.11185 0.00000 0.00000 -0.00001 0.00000 3.11184 D81 -3.13623 0.00000 0.00000 0.00001 0.00001 -3.13622 D82 -0.00115 0.00000 0.00000 0.00000 0.00000 -0.00114 D83 0.00754 0.00000 0.00000 0.00000 0.00000 0.00754 D84 -3.14057 0.00000 0.00000 0.00000 0.00000 -3.14057 D85 0.00728 0.00000 0.00000 0.00000 0.00000 0.00728 D86 3.13921 0.00000 0.00000 0.00000 0.00000 3.13921 D87 -3.11603 0.00000 0.00000 0.00000 0.00000 -3.11602 D88 0.01590 0.00000 0.00000 0.00001 0.00001 0.01591 D89 3.13798 0.00000 0.00000 0.00001 0.00001 3.13799 D90 0.00040 0.00000 0.00000 0.00000 0.00000 0.00041 D91 0.00603 0.00000 0.00000 0.00001 0.00001 0.00604 D92 -3.13155 0.00000 0.00000 0.00000 0.00000 -3.13155 D93 -3.14159 0.00000 0.00000 -0.00001 -0.00001 3.14158 D94 0.00317 0.00000 0.00000 -0.00001 -0.00001 0.00316 D95 -0.00401 0.00000 0.00000 0.00000 0.00000 -0.00402 D96 3.14074 0.00000 0.00000 0.00000 0.00000 3.14074 D97 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00002 D98 -3.13507 0.00000 0.00000 0.00000 0.00000 -3.13507 D99 3.13841 0.00000 0.00000 0.00000 0.00000 3.13840 D100 0.00335 0.00000 0.00000 0.00000 0.00000 0.00335 D101 -3.10965 0.00000 0.00000 0.00000 0.00000 -3.10966 D102 0.02720 0.00000 0.00000 -0.00001 -0.00001 0.02719 D103 0.00176 0.00000 0.00000 0.00000 0.00000 0.00176 D104 3.13861 0.00000 0.00000 -0.00001 -0.00001 3.13860 D105 -0.02215 0.00000 0.00000 0.00000 0.00000 -0.02215 D106 3.10872 0.00000 0.00000 0.00000 0.00000 3.10872 D107 -3.13280 0.00000 0.00000 0.00000 0.00000 -3.13280 D108 -0.00193 0.00000 0.00000 0.00000 0.00000 -0.00193 D109 3.13917 0.00000 0.00000 0.00000 0.00000 3.13917 D110 -0.00043 0.00000 0.00000 0.00000 0.00000 -0.00043 D111 0.00235 0.00000 0.00000 0.00001 0.00001 0.00236 D112 -3.13725 0.00000 0.00000 0.00001 0.00001 -3.13724 D113 -3.14042 0.00000 0.00000 0.00000 0.00000 -3.14042 D114 0.00062 0.00000 0.00000 0.00000 0.00000 0.00062 D115 -0.00083 0.00000 0.00000 0.00000 0.00000 -0.00083 D116 3.14022 0.00000 0.00000 0.00000 0.00000 3.14022 D117 0.00069 0.00000 0.00000 0.00000 0.00000 0.00069 D118 3.14116 0.00000 0.00000 0.00000 0.00000 3.14116 D119 -3.14035 0.00000 0.00000 0.00000 0.00000 -3.14036 D120 0.00012 0.00000 0.00000 0.00000 0.00000 0.00012 D121 3.13176 0.00000 0.00000 0.00000 0.00000 3.13177 D122 0.00071 0.00000 0.00000 0.00000 0.00000 0.00071 D123 -0.00873 0.00000 0.00000 0.00000 0.00000 -0.00873 D124 -3.13978 0.00000 0.00000 0.00000 0.00000 -3.13978 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000193 0.000006 NO RMS Displacement 0.000039 0.000004 NO Predicted change in Energy=-1.147275D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992908 7.927691 6.677263 2 9 0 -2.007050 10.812318 2.835637 3 9 0 2.412056 9.469475 -0.000071 4 8 0 1.072968 8.393433 4.471194 5 7 0 1.117265 11.169717 5.084403 6 7 0 2.151800 10.906582 5.914682 7 7 0 2.699646 12.550867 4.462272 8 7 0 -0.511392 7.358189 6.486239 9 7 0 3.789756 4.281817 11.978607 10 6 0 3.071529 11.759358 5.503085 11 6 0 1.464054 12.145331 4.227234 12 6 0 -0.104869 10.396161 5.145327 13 6 0 -0.064491 9.169038 4.193447 14 6 0 -1.365207 8.319458 4.372177 15 6 0 -1.373757 7.104264 3.433536 16 6 0 -1.499391 7.859313 5.800373 17 6 0 -2.209268 7.235638 8.040547 18 6 0 -0.890950 7.007089 7.765337 19 6 0 2.997833 4.744202 11.268445 20 6 0 0.109685 6.428963 8.681405 21 6 0 -0.108407 6.398417 10.064230 22 6 0 0.832809 5.843570 10.916369 23 6 0 2.017507 5.316149 10.389633 24 6 0 2.251291 5.348925 9.010550 25 6 0 1.300616 5.902601 8.167352 26 6 0 0.062451 9.652397 2.751369 27 6 0 1.187988 9.325483 1.997164 28 6 0 1.313271 9.799695 0.701591 29 6 0 0.352941 10.600259 0.105814 30 6 0 -0.775611 10.932560 0.846857 31 6 0 -0.899281 10.457738 2.141292 32 1 0 4.042619 11.816691 5.974150 33 1 0 0.794569 12.524711 3.468754 34 1 0 0.904672 7.946547 5.320406 35 1 0 -2.219815 8.957041 4.135866 36 1 0 -2.757782 7.022005 8.945763 37 1 0 -1.011588 6.825528 10.485846 38 1 0 0.658211 5.825393 11.985921 39 1 0 3.170017 4.940442 8.605453 40 1 0 1.475447 5.924288 7.098201 41 1 0 1.961307 8.705485 2.430194 42 1 0 0.485449 10.953786 -0.909420 43 1 0 -1.558948 11.555814 0.432534 44 1 0 -0.946211 11.045179 4.900741 45 1 0 -0.210235 10.061469 6.177637 46 1 0 -0.494574 6.482360 3.614664 47 1 0 -2.270355 6.502892 3.599928 48 1 0 -1.365027 7.426679 2.389963 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.904190 0.000000 3 F 8.727973 5.419683 0.000000 4 O 4.649194 4.244120 4.789909 0.000000 5 N 5.471879 3.866009 5.515359 2.843543 0.000000 6 N 5.993608 5.175465 6.092398 3.092483 1.352356 7 N 7.660621 5.274607 5.430487 4.464349 2.190560 8 N 2.553183 5.243558 7.421340 2.764477 4.375547 9 N 9.348859 12.642954 13.126255 8.980399 10.105217 10 C 7.268959 5.814131 5.996932 4.048270 2.083775 11 C 6.607242 3.970143 5.092055 3.780106 1.344182 12 C 4.096455 3.020951 5.802480 2.419230 1.447657 13 C 4.035581 2.884016 4.879461 1.404464 2.488587 14 C 2.848914 2.997877 5.891248 2.441306 3.846285 15 C 3.717721 3.808964 5.631719 2.953837 5.045638 16 C 1.733264 4.215165 7.178941 2.944322 4.279985 17 C 1.718014 6.318593 9.539298 4.985363 5.939831 18 C 2.539614 6.326720 8.790606 4.078027 5.343015 19 C 8.191613 11.531831 12.233184 7.951391 9.114064 20 C 3.986083 7.607061 9.482281 4.744780 6.035594 21 C 4.704314 8.679857 10.820087 6.054568 7.004730 22 C 6.078625 9.902095 11.610765 6.935399 7.903201 23 C 6.760628 10.171911 11.196059 6.737192 7.951110 24 C 6.292526 9.279638 9.909392 5.591353 7.112121 25 C 4.975509 7.967004 8.981352 4.462920 6.105792 26 C 5.265214 2.373889 3.622779 2.358799 2.976229 27 C 6.429389 3.622428 2.346918 2.646275 3.596838 28 C 7.599752 4.074812 1.344880 4.030536 4.596131 29 C 7.843550 3.614756 2.351561 4.944195 5.069006 30 C 6.923820 2.342253 3.608202 4.795855 4.647152 31 C 5.599951 1.354620 4.065347 3.685046 3.638032 32 H 8.069531 6.888943 6.622649 4.774558 3.125368 33 H 6.765508 3.343979 4.897293 4.260263 2.133181 34 H 4.127051 4.781720 5.735764 0.974265 3.238783 35 H 2.848848 2.275503 6.230793 3.357457 4.114822 36 H 2.453903 7.229364 10.618158 6.047911 6.865100 37 H 4.432346 8.683958 11.343114 6.555893 7.251178 38 H 6.777328 10.756428 12.649874 7.952231 8.740909 39 H 7.114999 9.724799 9.754060 5.780386 7.444155 40 H 4.914977 7.361390 7.989434 3.627648 5.630115 41 H 6.571667 4.511206 2.587091 2.247711 3.718826 42 H 8.877724 4.500891 2.596518 5.987619 6.030898 43 H 7.363163 2.555091 4.506531 5.765276 5.380620 44 H 4.130827 2.333293 6.146442 3.360558 2.075373 45 H 3.542020 3.867982 6.737280 2.709409 2.045881 46 H 4.208345 4.652204 5.517034 2.615919 5.170055 47 H 3.467294 4.384589 6.609507 3.938409 5.954737 48 H 4.613236 3.474675 4.914431 3.348127 5.237567 6 7 8 9 10 6 N 0.000000 7 N 2.261261 0.000000 8 N 4.473294 6.432038 0.000000 9 N 9.129161 11.227680 7.624305 0.000000 10 C 1.320054 1.359439 5.759705 9.917754 0.000000 11 C 2.203401 1.321510 5.649975 11.283949 2.088239 12 C 2.438235 3.602030 3.345532 9.962280 3.475025 13 C 3.300554 4.376013 2.955638 9.967390 4.273117 14 C 4.630536 5.868217 2.474328 10.036631 5.726822 15 C 5.748326 6.878691 3.182318 10.375274 6.761176 16 C 4.757111 6.436855 1.302951 8.885050 6.015982 17 C 6.083917 8.071750 2.305141 7.760261 7.401998 18 C 5.281032 7.384856 1.379648 6.862051 6.588102 19 C 8.206916 10.361319 6.482058 1.159858 9.080596 20 C 5.645712 7.873163 2.463321 5.387457 6.876580 21 C 6.530760 8.781784 3.726335 4.831201 7.723712 22 C 7.238142 9.493591 4.871036 3.508697 8.325386 23 C 7.162133 9.377636 5.079541 2.595293 8.155014 24 C 6.362534 8.529702 4.247552 3.509267 7.353146 25 C 5.553274 7.738497 2.868492 4.832021 6.673534 26 C 3.993107 4.275875 4.420627 11.308309 4.589746 27 C 4.333100 4.331855 5.187479 11.482028 4.665078 28 C 5.394872 4.861451 6.538540 12.796524 5.475956 29 C 6.088734 5.318893 7.208878 13.881557 6.153435 30 C 5.852628 5.269493 6.681959 13.747393 6.096272 31 C 4.873298 4.766593 5.351283 12.526046 5.363133 32 H 2.099294 2.151364 6.393708 9.638037 1.080836 33 H 3.231560 2.148739 6.124026 12.220230 3.147827 34 H 3.266542 5.015783 1.926284 8.129304 4.389324 35 H 5.106457 6.101083 3.316518 10.930747 6.141708 36 H 6.955672 8.969589 3.347917 7.718615 8.262893 37 H 6.896199 9.101440 4.065806 5.634865 8.114335 38 H 8.056627 10.295861 5.827859 3.491311 9.113902 39 H 6.623582 8.677889 4.887672 3.492281 7.492130 40 H 5.165406 7.235905 2.525489 5.645538 6.256190 41 H 4.125866 4.411513 4.937707 10.681023 4.472292 42 H 7.024765 6.025646 8.283585 14.884046 6.961104 43 H 6.651699 5.946809 7.440751 14.657130 6.869733 44 H 3.262661 3.968831 4.036926 10.875138 4.124937 45 H 2.522413 4.196068 2.737454 9.113481 3.756038 46 H 5.645096 6.910011 3.002216 9.651601 6.643036 47 H 6.656277 7.875440 3.486586 10.576407 7.732281 48 H 6.074655 6.861000 4.184837 11.331550 6.938779 11 12 13 14 15 11 C 0.000000 12 C 2.522698 0.000000 13 C 3.346029 1.553557 0.000000 14 C 4.760570 2.549296 1.563839 0.000000 15 C 5.839134 3.921338 2.560260 1.535519 0.000000 16 C 5.443044 2.968060 2.521216 1.506481 2.487530 17 C 7.220785 4.774904 4.810227 3.917148 4.684004 18 C 6.668265 4.355249 4.256226 3.668893 4.359708 19 C 10.329949 8.891793 8.888904 8.909382 9.277203 20 C 7.372301 5.318698 5.261190 4.931403 5.495158 21 C 8.340874 6.338579 6.491869 6.137541 6.787152 22 C 9.211687 7.410145 7.553911 7.334013 7.902599 23 C 9.215161 7.603535 7.587634 7.528107 7.942626 24 C 8.348112 6.779825 6.569672 6.589206 6.879337 25 C 7.383963 5.594650 5.322128 5.229834 5.568238 26 C 3.218290 2.512412 1.526217 2.538100 3.003503 27 C 3.605686 3.567739 2.533148 3.629267 3.682325 28 C 4.237323 4.702519 3.806444 4.778969 4.684975 29 C 4.539595 5.064379 4.351021 5.133804 5.126130 30 C 4.232477 4.383430 3.849073 4.427619 4.658813 31 C 3.575539 3.107911 2.562998 3.125088 3.625025 32 H 3.131887 4.461672 5.200897 6.636380 7.615696 33 H 1.080477 2.854926 3.538884 4.812998 5.838161 34 H 4.374668 2.655266 1.924526 2.488083 3.075867 35 H 4.872826 2.750104 2.166490 1.092112 2.154499 36 H 8.144746 5.732904 5.869248 4.953821 5.683920 37 H 8.579005 6.487889 6.781100 6.303477 7.067102 38 H 10.039334 8.262442 8.510283 8.263395 8.883001 39 H 8.601717 7.243081 6.914396 7.064463 7.216421 40 H 6.851566 5.129207 4.619243 4.608401 4.789580 41 H 3.912692 3.807810 2.725399 3.871177 3.833178 42 H 5.363083 6.108959 5.433876 6.185457 6.093991 43 H 4.887312 5.066513 4.698358 5.102188 5.371835 44 H 2.733738 1.090368 2.190342 2.807933 4.226854 45 H 3.309047 1.090314 2.180524 2.761928 4.198683 46 H 6.023347 4.220502 2.781762 2.169507 1.092032 47 H 6.795325 4.715415 3.510902 2.171538 1.092348 48 H 5.800426 4.242388 2.824847 2.173989 1.092278 16 17 18 19 20 16 C 0.000000 17 C 2.431311 0.000000 18 C 2.226560 1.365994 0.000000 19 C 7.734905 6.613659 5.702197 0.000000 20 C 3.596578 2.537513 1.474680 4.227599 0.000000 21 C 4.716940 3.034773 2.503550 3.719582 1.400250 22 C 5.972921 4.411625 3.775463 2.453547 2.420879 23 C 6.316451 5.202717 4.266770 1.435435 2.792164 24 C 5.538493 4.939350 3.764803 2.453794 2.421011 25 C 4.155881 3.756641 2.486859 3.720110 1.399865 26 C 3.866643 6.243143 5.748609 10.259017 6.749673 27 C 4.882219 7.240945 6.555056 10.498587 7.364214 28 C 6.137893 8.534808 7.909093 11.834448 8.745735 29 C 6.585737 8.991418 8.551400 12.879954 9.539374 30 C 5.874183 8.214121 7.955376 12.694257 9.079994 31 C 4.527783 6.848300 6.598253 11.451503 7.747395 32 H 6.812116 8.021356 7.119040 8.896136 7.198946 33 H 5.697774 7.609114 7.193452 11.235028 8.049779 34 H 2.453059 4.195376 3.175615 7.072164 3.772450 35 H 2.120048 4.267303 4.329118 9.790074 5.699095 36 H 3.489715 1.079779 2.208776 6.611380 2.940060 37 H 4.822895 2.753564 2.729227 4.584740 2.161139 38 H 6.859525 5.077126 4.648616 2.675365 3.403675 39 H 6.179940 5.875691 4.633387 2.675758 3.403981 40 H 3.778669 4.023031 2.686515 4.593604 2.150938 41 H 4.904136 7.143543 6.283604 9.740679 6.905700 42 H 7.650927 10.059226 9.629242 13.898611 10.611274 43 H 6.517773 8.773181 8.654891 13.585996 9.854584 44 H 3.356350 5.095714 4.951276 9.788026 6.059521 45 H 2.579485 3.930889 3.509046 8.030028 4.423382 46 H 2.771820 4.805834 4.202445 8.590603 5.102925 47 H 2.697448 4.501083 4.416742 9.468525 5.611726 48 H 3.440367 5.716497 5.412528 10.249765 6.538537 21 22 23 24 25 21 C 0.000000 22 C 1.385599 0.000000 23 C 2.407634 1.399690 0.000000 24 C 2.789238 2.426707 1.399143 0.000000 25 C 2.414399 2.789161 2.407570 1.386118 0.000000 26 C 8.005967 9.042557 8.998242 7.904950 6.702753 27 C 8.679050 9.581340 9.337901 8.132110 7.056913 28 C 10.062250 10.964645 10.698425 9.472488 8.421703 29 C 10.818427 11.820510 11.681162 10.510688 9.378405 30 C 10.293861 11.396486 11.419726 10.343355 9.121450 31 C 8.937366 10.064425 10.147843 9.122104 7.867796 32 H 7.957227 8.390863 8.115086 7.366178 6.877876 33 H 9.046941 10.005302 10.067646 9.182888 8.135431 34 H 5.091846 5.978501 5.818458 4.709372 3.526980 35 H 6.793386 8.061478 8.385737 7.534708 6.162460 36 H 2.942621 4.261965 5.272389 5.281497 4.281306 37 H 1.084398 2.133400 3.385690 3.873401 3.401984 38 H 2.146848 1.083863 2.157580 3.408484 3.872999 39 H 3.873213 3.408593 2.157019 1.083982 2.147637 40 H 3.395691 3.872713 3.390750 2.142441 1.083568 41 H 8.239222 9.026584 8.651210 7.392677 6.419319 42 H 11.896430 12.887367 12.720013 11.529894 10.419537 43 H 11.021451 12.176249 12.282844 11.252811 9.998166 44 H 6.996851 8.149198 8.469554 7.717633 6.493464 45 H 5.341715 6.429167 6.724716 6.024332 4.851578 46 H 6.461661 7.448818 7.319207 6.159548 4.928061 47 H 6.817048 7.974625 8.117525 7.145051 5.828683 48 H 7.844156 8.946302 8.938154 7.824768 6.542682 26 27 28 29 30 26 C 0.000000 27 C 1.393748 0.000000 28 C 2.405793 1.385309 0.000000 29 C 2.825206 2.428902 1.384951 0.000000 30 C 2.443017 2.785969 2.380738 1.390395 0.000000 31 C 1.394882 2.378963 2.720504 2.394064 1.384309 32 H 5.559877 5.492855 6.270367 7.037813 7.091274 33 H 3.049725 3.543362 3.918157 3.899733 3.445976 34 H 3.196750 3.609110 4.993452 5.876953 5.634915 35 H 2.758458 4.040163 4.998700 5.055745 4.099510 36 H 7.296793 8.316137 9.604968 10.031211 9.209437 37 H 8.304630 9.118423 10.487244 11.129043 10.480148 38 H 10.013883 10.597479 11.981665 12.807400 12.337656 39 H 8.132022 8.174748 9.462076 10.593079 10.567368 40 H 5.898330 6.137698 7.480755 8.486354 8.320418 41 H 2.146031 1.081635 2.145999 3.402904 3.867497 42 H 3.908186 3.404873 2.147689 1.083161 2.162228 43 H 3.410121 3.868863 3.377275 2.162209 1.083386 44 H 2.752642 3.992858 4.928422 4.987692 4.059035 45 H 3.461359 4.469123 5.690050 6.121642 5.430991 46 H 3.332370 3.678406 4.770640 5.476076 5.248240 47 H 4.010165 4.742996 5.666714 5.989903 5.425460 48 H 2.668732 3.205875 3.956651 4.270874 3.875537 31 32 33 34 35 31 C 0.000000 32 H 6.399995 0.000000 33 H 2.983900 4.162708 0.000000 34 H 4.434760 5.025147 4.939668 0.000000 35 H 2.823867 7.125656 4.718030 3.490939 0.000000 36 H 7.845962 8.835437 8.537950 5.235605 5.212378 37 H 9.101491 8.414994 9.218593 5.622322 6.806277 38 H 10.990957 9.137356 10.837047 6.999224 8.928249 39 H 9.422586 7.414040 9.463063 4.995997 8.072209 40 H 7.124777 6.524897 7.563204 2.752430 5.623876 41 H 3.367019 5.154716 4.126302 3.169510 4.522651 42 H 3.386795 7.796256 4.661734 6.930365 6.063032 43 H 2.135599 7.883852 3.961872 6.556487 4.572203 44 H 2.821675 5.160995 2.696278 3.633649 2.562698 45 H 4.113867 4.605321 3.796740 2.539833 3.070342 46 H 4.258902 7.389748 6.180063 2.647884 3.061397 47 H 4.432637 8.586445 6.758200 3.889086 2.512495 48 H 3.076698 7.833342 5.640706 3.742899 2.474034 36 37 38 39 40 36 H 0.000000 37 H 2.336590 0.000000 38 H 4.726886 2.457382 0.000000 39 H 6.291861 4.957342 4.303472 0.000000 40 H 4.747494 4.298106 4.956558 2.472110 0.000000 41 H 8.219279 8.790101 10.065034 7.332827 5.455402 42 H 11.095138 12.212113 13.878764 11.571517 9.507783 43 H 9.719450 11.124041 13.085652 11.529218 9.238655 44 H 5.985810 7.000223 8.945396 8.242332 6.075918 45 H 4.836410 5.447398 7.241181 6.598887 4.561274 46 H 5.816695 6.899145 8.475757 6.380808 4.040724 47 H 5.393053 7.007457 8.908445 7.556069 5.157881 48 H 6.714316 8.125861 9.936802 8.085810 5.700261 41 42 43 44 45 41 H 0.000000 42 H 4.287893 0.000000 43 H 4.950476 2.518499 0.000000 44 H 4.475648 5.984644 4.538840 0.000000 45 H 4.538459 7.176808 6.087553 1.771951 0.000000 46 H 3.518040 6.435948 6.082663 4.762067 4.411314 47 H 4.911889 6.909351 6.005873 4.906918 4.853056 48 H 3.563911 5.172105 4.573717 4.424133 4.756273 46 47 48 46 H 0.000000 47 H 1.775962 0.000000 48 H 1.774633 1.771163 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2319127 0.0729729 0.0655466 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.4754215157 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4329652017 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-13308.chk" B after Tr= -0.000036 -0.000005 0.000006 Rot= 1.000000 0.000000 0.000000 0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 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 3.16D-15 for 3004 2533. Iteration 1 A^-1*A deviation from unit magnitude is 7.77D-15 for 3669. Iteration 1 A^-1*A deviation from orthogonality is 2.46D-15 for 2962 2751. Error on total polarization charges = 0.01037 SCF Done: E(RwB97XD) = -1794.99735037 A.U. after 4 cycles NFock= 4 Conv=0.78D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000480 0.000000416 0.000001662 2 9 0.000001805 0.000001508 0.000001710 3 9 0.000000886 -0.000001372 -0.000002002 4 8 0.000001933 -0.000000530 0.000004463 5 7 0.000000571 0.000003030 -0.000000760 6 7 0.000002053 0.000000011 -0.000000615 7 7 0.000003313 0.000001099 0.000001737 8 7 0.000001594 -0.000000210 -0.000000859 9 7 0.000001127 -0.000003068 -0.000001364 10 6 0.000005284 -0.000003293 -0.000000494 11 6 -0.000000916 -0.000005257 -0.000001163 12 6 -0.000000344 -0.000002885 -0.000001123 13 6 -0.000002772 0.000001977 -0.000004271 14 6 -0.000000770 0.000001818 0.000000094 15 6 -0.000000856 0.000001083 0.000001245 16 6 -0.000000240 0.000001448 0.000000876 17 6 0.000000593 0.000001986 0.000000470 18 6 -0.000000087 0.000000764 0.000001175 19 6 -0.000000212 -0.000003336 -0.000000980 20 6 0.000000608 -0.000001131 -0.000001214 21 6 -0.000000126 0.000000916 -0.000002672 22 6 0.000001937 -0.000002163 0.000000591 23 6 -0.000001423 -0.000001036 -0.000001463 24 6 0.000001037 -0.000002607 -0.000000733 25 6 -0.000004702 0.000000856 -0.000000294 26 6 -0.000002805 0.000001898 -0.000000295 27 6 0.000000246 0.000000581 -0.000001564 28 6 -0.000005194 0.000001507 0.000001841 29 6 0.000000517 0.000000230 0.000000431 30 6 -0.000000239 0.000001357 0.000000003 31 6 -0.000001004 0.000001174 0.000001651 32 1 0.000002592 -0.000002249 -0.000000771 33 1 0.000001516 0.000000144 0.000001063 34 1 0.000001005 -0.000002981 0.000002293 35 1 0.000000217 0.000002690 0.000000875 36 1 0.000000039 0.000001789 0.000000923 37 1 0.000000999 -0.000000080 -0.000000144 38 1 0.000001203 -0.000001124 -0.000001033 39 1 -0.000001554 -0.000001954 -0.000001304 40 1 -0.000001217 -0.000000797 -0.000001198 41 1 -0.000001359 -0.000000511 -0.000001614 42 1 -0.000001309 0.000000925 0.000000363 43 1 0.000000281 0.000001907 0.000000973 44 1 0.000001163 0.000001624 0.000000258 45 1 0.000001249 -0.000000440 0.000000534 46 1 -0.000002348 0.000000391 -0.000000203 47 1 -0.000002529 0.000001938 0.000001191 48 1 -0.000002242 0.000001961 0.000001709 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005284 RMS 0.000001754 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000006134 RMS 0.000001070 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= 6.52D-10 DEPred=-1.15D-11 R=-5.68D+01 Trust test=-5.68D+01 RLast= 1.61D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 0 0 -1 0 -1 0 0 0 -1 0 0 0 -1 0 0 ITU= 0 0 0 0 -1 0 1 -1 1 1 1 0 -1 0 0 Eigenvalues --- 0.00000 0.00088 0.00257 0.00374 0.00693 Eigenvalues --- 0.00715 0.00932 0.01155 0.01452 0.01500 Eigenvalues --- 0.01697 0.01839 0.01977 0.02023 0.02118 Eigenvalues --- 0.02152 0.02160 0.02180 0.02199 0.02210 Eigenvalues --- 0.02215 0.02236 0.02244 0.02251 0.02255 Eigenvalues --- 0.02278 0.02294 0.02296 0.02354 0.02512 Eigenvalues --- 0.02672 0.02707 0.03140 0.03823 0.04364 Eigenvalues --- 0.04602 0.04803 0.05146 0.05307 0.05535 Eigenvalues --- 0.05607 0.06032 0.06181 0.06577 0.06962 Eigenvalues --- 0.07958 0.08398 0.08555 0.09421 0.11385 Eigenvalues --- 0.12611 0.14089 0.15313 0.15741 0.15787 Eigenvalues --- 0.15984 0.15999 0.16000 0.16004 0.16008 Eigenvalues --- 0.16020 0.16041 0.16115 0.17031 0.18453 Eigenvalues --- 0.19055 0.19154 0.20718 0.21311 0.21881 Eigenvalues --- 0.22524 0.22729 0.22942 0.23219 0.23715 Eigenvalues --- 0.24134 0.24199 0.24625 0.24872 0.24880 Eigenvalues --- 0.25041 0.25317 0.25778 0.26046 0.26632 Eigenvalues --- 0.27686 0.29010 0.29882 0.30406 0.31560 Eigenvalues --- 0.32555 0.33066 0.34355 0.34522 0.34598 Eigenvalues --- 0.34726 0.34782 0.34894 0.35309 0.35399 Eigenvalues --- 0.35477 0.35496 0.35533 0.35569 0.35662 Eigenvalues --- 0.35766 0.35948 0.36091 0.36265 0.37415 Eigenvalues --- 0.38455 0.39705 0.41252 0.41818 0.42532 Eigenvalues --- 0.42660 0.43608 0.44080 0.45611 0.45868 Eigenvalues --- 0.46677 0.47030 0.47266 0.47621 0.47745 Eigenvalues --- 0.47946 0.48847 0.49035 0.50352 0.52024 Eigenvalues --- 0.52507 0.53443 0.54185 0.55616 0.59638 Eigenvalues --- 0.62737 0.68068 1.27428 Eigenvalue 1 is 9.97D-10 Eigenvector: D74 D76 D73 D75 D63 1 -0.31600 -0.30955 -0.29141 -0.28497 0.26586 D65 D67 D18 D64 D66 1 0.25842 0.25831 0.18313 0.16949 0.16205 En-DIIS/RFO-DIIS IScMMF= 0 using points: 35 34 33 32 31 RFO step: Lambda=-5.11863591D-10. DidBck=T Rises=F RFO-DIIS coefs: 0.01381 -0.05764 0.12752 0.44069 0.47563 Iteration 1 RMS(Cart)= 0.00003920 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27539 0.00000 0.00000 0.00000 0.00000 3.27539 R2 3.24658 0.00000 0.00000 0.00000 0.00000 3.24657 R3 2.55986 0.00000 0.00000 0.00000 0.00000 2.55986 R4 2.54146 0.00000 0.00001 0.00000 0.00001 2.54146 R5 2.65405 0.00001 0.00001 0.00000 0.00001 2.65406 R6 1.84109 0.00000 0.00001 0.00000 0.00000 1.84110 R7 2.55558 0.00000 0.00000 0.00000 0.00000 2.55558 R8 2.54014 0.00000 -0.00001 0.00000 -0.00001 2.54013 R9 2.73568 0.00000 0.00000 0.00000 0.00001 2.73568 R10 2.49454 0.00000 0.00000 0.00000 0.00000 2.49454 R11 2.56897 0.00000 0.00000 0.00000 0.00000 2.56897 R12 2.49729 0.00000 0.00001 0.00000 0.00001 2.49730 R13 2.46222 0.00000 0.00000 0.00000 0.00000 2.46222 R14 2.60716 0.00000 0.00000 0.00000 0.00000 2.60716 R15 2.19181 0.00000 0.00000 0.00000 0.00000 2.19181 R16 2.04248 0.00000 0.00000 0.00000 0.00000 2.04249 R17 2.04181 0.00000 0.00000 0.00000 0.00000 2.04181 R18 2.93580 0.00000 -0.00001 0.00000 0.00000 2.93579 R19 2.06050 0.00000 0.00000 0.00000 0.00000 2.06050 R20 2.06040 0.00000 0.00000 0.00000 0.00000 2.06040 R21 2.95523 0.00000 0.00000 0.00000 0.00000 2.95522 R22 2.88413 0.00000 0.00000 0.00000 0.00000 2.88413 R23 2.90171 0.00000 0.00000 0.00000 0.00000 2.90171 R24 2.84684 0.00000 0.00000 0.00000 0.00000 2.84683 R25 2.06379 0.00000 0.00000 0.00000 0.00000 2.06379 R26 2.06364 0.00000 0.00000 0.00000 0.00000 2.06364 R27 2.06424 0.00000 0.00000 0.00000 0.00000 2.06424 R28 2.06411 0.00000 0.00000 0.00000 0.00000 2.06410 R29 2.58135 0.00000 0.00000 0.00000 0.00000 2.58135 R30 2.04049 0.00000 0.00000 0.00000 0.00000 2.04049 R31 2.78674 0.00000 -0.00001 0.00000 0.00000 2.78674 R32 2.71258 0.00000 0.00001 0.00000 0.00001 2.71258 R33 2.64609 0.00000 0.00000 0.00000 0.00000 2.64609 R34 2.64536 0.00000 -0.00001 0.00000 -0.00001 2.64535 R35 2.61840 0.00000 0.00000 0.00000 0.00000 2.61841 R36 2.04922 0.00000 0.00000 0.00000 0.00000 2.04922 R37 2.64503 0.00000 0.00000 0.00000 0.00000 2.64503 R38 2.04820 0.00000 0.00000 0.00000 0.00000 2.04820 R39 2.64400 0.00000 0.00000 0.00000 0.00000 2.64400 R40 2.61938 0.00000 0.00000 0.00000 0.00000 2.61939 R41 2.04843 0.00000 0.00000 0.00000 0.00000 2.04843 R42 2.04765 0.00000 0.00000 0.00000 0.00000 2.04765 R43 2.63380 0.00000 0.00000 0.00000 0.00000 2.63380 R44 2.63594 0.00000 0.00000 0.00000 0.00000 2.63594 R45 2.61786 0.00000 0.00000 0.00000 0.00000 2.61785 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61718 0.00000 0.00000 0.00000 0.00000 2.61717 R48 2.62747 0.00000 0.00000 0.00000 0.00000 2.62747 R49 2.04688 0.00000 0.00000 0.00000 0.00000 2.04688 R50 2.61597 0.00000 0.00000 0.00000 0.00000 2.61597 R51 2.04730 0.00000 0.00000 0.00000 0.00000 2.04730 A1 1.56332 0.00000 0.00000 0.00000 0.00000 1.56333 A2 1.86062 0.00000 0.00001 0.00000 0.00001 1.86063 A3 1.91280 0.00000 0.00000 0.00000 0.00000 1.91280 A4 2.11298 0.00000 0.00000 0.00000 0.00000 2.11298 A5 2.25554 0.00000 0.00000 0.00000 0.00000 2.25553 A6 1.78837 0.00000 0.00000 0.00000 0.00000 1.78838 A7 1.78572 0.00000 0.00000 0.00000 0.00000 1.78572 A8 1.95767 0.00000 0.00000 0.00000 0.00000 1.95767 A9 2.00894 0.00000 0.00000 0.00000 0.00000 2.00893 A10 2.12277 0.00000 0.00000 0.00000 0.00000 2.12277 A11 2.15146 0.00000 0.00000 0.00000 0.00000 2.15146 A12 1.92894 0.00000 0.00000 0.00000 0.00000 1.92894 A13 2.14437 0.00000 0.00000 0.00000 0.00000 2.14437 A14 2.20985 0.00000 0.00000 0.00000 0.00000 2.20985 A15 1.95449 0.00000 0.00001 0.00000 0.00001 1.95449 A16 1.90065 0.00000 -0.00001 0.00000 -0.00001 1.90064 A17 1.86028 0.00000 0.00000 0.00000 0.00000 1.86028 A18 1.93133 0.00000 0.00001 0.00000 0.00001 1.93134 A19 1.91788 0.00000 -0.00001 0.00000 -0.00001 1.91787 A20 1.89709 0.00000 0.00000 0.00000 0.00001 1.89709 A21 1.91355 0.00000 -0.00001 0.00000 -0.00001 1.91354 A22 1.92944 0.00000 0.00001 0.00000 0.00001 1.92945 A23 1.86962 0.00000 0.00002 0.00000 0.00002 1.86964 A24 1.91503 0.00000 -0.00002 0.00000 -0.00002 1.91501 A25 1.90809 0.00000 0.00000 0.00000 0.00000 1.90809 A26 1.92754 0.00000 0.00000 0.00000 0.00000 1.92754 A27 1.94411 0.00000 0.00001 0.00000 0.00001 1.94412 A28 1.92663 0.00000 0.00000 0.00000 0.00000 1.92663 A29 1.88491 0.00000 -0.00001 0.00000 -0.00001 1.88490 A30 1.91484 0.00000 -0.00001 0.00000 -0.00001 1.91484 A31 1.90222 0.00000 0.00000 0.00000 0.00000 1.90222 A32 1.88994 0.00000 0.00000 0.00000 0.00000 1.88995 A33 1.92284 0.00000 0.00001 0.00000 0.00001 1.92285 A34 1.92532 0.00000 -0.00001 0.00000 -0.00001 1.92531 A35 1.92878 0.00000 -0.00001 0.00000 -0.00001 1.92877 A36 1.89867 0.00000 0.00000 0.00000 0.00000 1.89867 A37 1.89667 0.00000 0.00000 0.00000 0.00000 1.89667 A38 1.89083 0.00000 0.00000 0.00000 0.00000 1.89083 A39 1.98477 0.00000 0.00000 0.00000 0.00000 1.98477 A40 2.14639 0.00000 0.00000 0.00000 0.00000 2.14638 A41 2.15193 0.00000 0.00000 0.00000 0.00000 2.15193 A42 1.92595 0.00000 0.00000 0.00000 0.00000 1.92595 A43 2.10974 0.00000 0.00000 0.00000 0.00000 2.10973 A44 2.24728 0.00000 0.00000 0.00000 0.00000 2.24729 A45 1.99294 0.00000 0.00000 0.00000 0.00000 1.99295 A46 2.08176 0.00000 0.00000 0.00000 0.00000 2.08175 A47 2.20844 0.00000 0.00000 0.00000 0.00000 2.20844 A48 2.11336 0.00000 0.00000 0.00000 0.00000 2.11336 A49 2.09043 0.00000 0.00000 0.00000 0.00000 2.09043 A50 2.07939 0.00000 0.00000 0.00000 0.00000 2.07939 A51 2.10630 0.00000 0.00000 0.00000 0.00000 2.10630 A52 2.10029 0.00000 0.00000 0.00000 0.00000 2.10029 A53 2.07645 0.00000 0.00000 0.00000 0.00000 2.07645 A54 2.08794 0.00000 0.00000 0.00000 0.00000 2.08794 A55 2.09921 0.00000 0.00000 0.00000 0.00000 2.09921 A56 2.09599 0.00000 0.00000 0.00000 0.00000 2.09599 A57 2.09185 0.00000 0.00000 0.00000 0.00000 2.09185 A58 2.09286 0.00000 0.00000 0.00000 0.00000 2.09286 A59 2.09847 0.00000 0.00000 0.00000 0.00000 2.09847 A60 2.08789 0.00000 0.00000 0.00000 0.00000 2.08788 A61 2.09572 0.00000 0.00000 0.00000 0.00000 2.09572 A62 2.09958 0.00000 0.00000 0.00000 0.00000 2.09958 A63 2.10633 0.00000 0.00000 0.00000 0.00000 2.10633 A64 2.08526 0.00000 0.00000 0.00000 0.00000 2.08526 A65 2.09157 0.00000 0.00000 0.00000 0.00000 2.09157 A66 2.09923 0.00000 0.00001 0.00000 0.00001 2.09924 A67 2.13976 0.00000 0.00000 0.00000 -0.00001 2.13976 A68 2.04377 0.00000 0.00000 0.00000 0.00000 2.04377 A69 2.09304 0.00000 0.00000 0.00000 0.00000 2.09304 A70 2.08883 0.00000 0.00000 0.00000 0.00001 2.08884 A71 2.10131 0.00000 0.00000 0.00000 0.00000 2.10130 A72 2.06891 0.00000 0.00000 0.00000 0.00000 2.06891 A73 2.07603 0.00000 0.00000 0.00000 0.00000 2.07603 A74 2.13824 0.00000 0.00000 0.00000 0.00000 2.13824 A75 2.06201 0.00000 0.00000 0.00000 0.00000 2.06201 A76 2.10254 0.00000 0.00000 0.00000 0.00001 2.10255 A77 2.11863 0.00000 0.00000 0.00000 0.00000 2.11863 A78 2.08163 0.00000 0.00000 0.00000 0.00000 2.08163 A79 2.11828 0.00000 0.00000 0.00000 0.00000 2.11828 A80 2.08327 0.00000 0.00000 0.00000 0.00000 2.08327 A81 2.08377 0.00000 0.00000 0.00000 0.00000 2.08377 A82 2.05169 0.00000 0.00000 0.00000 0.00000 2.05169 A83 2.14768 0.00000 0.00000 0.00000 0.00000 2.14768 A84 3.14149 0.00000 0.00001 0.00000 0.00001 3.14150 A85 3.14191 0.00000 -0.00002 0.00000 -0.00002 3.14189 D1 0.00024 0.00000 0.00001 0.00000 0.00001 0.00025 D2 3.12761 0.00000 0.00001 -0.00001 0.00001 3.12762 D3 0.00808 0.00000 -0.00001 0.00000 -0.00001 0.00807 D4 -3.11309 0.00000 0.00000 0.00000 -0.00001 -3.11309 D5 1.26433 0.00000 0.00002 0.00000 0.00002 1.26435 D6 -0.84914 0.00000 0.00005 0.00000 0.00004 -0.84909 D7 -2.95015 0.00000 0.00003 0.00000 0.00003 -2.95012 D8 0.00508 0.00000 0.00001 0.00000 0.00001 0.00508 D9 3.08667 0.00000 -0.00001 0.00000 -0.00001 3.08666 D10 -0.00608 0.00000 -0.00002 0.00000 -0.00002 -0.00609 D11 -3.14017 0.00000 0.00002 0.00000 0.00001 -3.14016 D12 -3.08131 0.00000 0.00000 0.00000 0.00000 -3.08131 D13 0.06778 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0.00000 0.00000 0.00000 0.00000 -3.11602 D88 0.01591 0.00000 -0.00001 0.00000 -0.00001 0.01590 D89 3.13799 0.00000 -0.00001 0.00000 -0.00001 3.13798 D90 0.00041 0.00000 0.00000 0.00000 0.00000 0.00040 D91 0.00604 0.00000 -0.00001 0.00000 -0.00001 0.00603 D92 -3.13155 0.00000 0.00000 0.00000 0.00000 -3.13155 D93 3.14158 0.00000 0.00001 0.00000 0.00001 -3.14159 D94 0.00316 0.00000 0.00001 0.00000 0.00001 0.00317 D95 -0.00402 0.00000 0.00000 0.00000 0.00000 -0.00401 D96 3.14074 0.00000 0.00000 0.00000 0.00000 3.14074 D97 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00001 D98 -3.13507 0.00000 0.00000 0.00000 0.00000 -3.13507 D99 3.13840 0.00000 0.00000 0.00000 0.00000 3.13841 D100 0.00335 0.00000 0.00000 0.00000 0.00000 0.00335 D101 -3.10966 0.00000 0.00000 0.00000 0.00001 -3.10965 D102 0.02719 0.00000 0.00001 0.00000 0.00001 0.02720 D103 0.00176 0.00000 0.00000 0.00000 0.00000 0.00175 D104 3.13860 0.00000 0.00001 0.00000 0.00001 3.13861 D105 -0.02215 0.00000 0.00000 0.00000 0.00000 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0.00000 0.00000 0.00000 0.00000 -3.13978 Item Value Threshold Converged? Maximum Force 0.000006 0.000002 NO RMS Force 0.000001 0.000001 NO Maximum Displacement 0.000186 0.000006 NO RMS Displacement 0.000039 0.000004 NO Predicted change in Energy=-6.447521D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992904 7.927680 6.677239 2 9 0 -2.007019 10.812342 2.835663 3 9 0 2.412032 9.469461 -0.000112 4 8 0 1.072983 8.393427 4.471209 5 7 0 1.117253 11.169695 5.084435 6 7 0 2.151774 10.906543 5.914727 7 7 0 2.699649 12.550855 4.462362 8 7 0 -0.511386 7.358180 6.486224 9 7 0 3.789800 4.281904 11.978602 10 6 0 3.071516 11.759321 5.503161 11 6 0 1.464063 12.145315 4.227285 12 6 0 -0.104884 10.396136 5.145314 13 6 0 -0.064483 9.169020 4.193430 14 6 0 -1.365199 8.319444 4.372159 15 6 0 -1.373766 7.104244 3.433529 16 6 0 -1.499386 7.859304 5.800356 17 6 0 -2.209266 7.235647 8.040531 18 6 0 -0.890949 7.007092 7.765325 19 6 0 2.997857 4.744255 11.268441 20 6 0 0.109684 6.428969 8.681393 21 6 0 -0.108391 6.398459 10.064220 22 6 0 0.832831 5.843622 10.916362 23 6 0 2.017516 5.316178 10.389625 24 6 0 2.251282 5.348915 9.010538 25 6 0 1.300598 5.902580 8.167339 26 6 0 0.062457 9.652386 2.751355 27 6 0 1.187981 9.325464 1.997132 28 6 0 1.313256 9.799692 0.701566 29 6 0 0.352937 10.600281 0.105808 30 6 0 -0.775602 10.932589 0.846867 31 6 0 -0.899267 10.457752 2.141298 32 1 0 4.042597 11.816647 5.974249 33 1 0 0.794587 12.524715 3.468807 34 1 0 0.904675 7.946519 5.320410 35 1 0 -2.219798 8.957038 4.135845 36 1 0 -2.757784 7.022027 8.945747 37 1 0 -1.011564 6.825588 10.485833 38 1 0 0.658247 5.825475 11.985917 39 1 0 3.169997 4.940414 8.605439 40 1 0 1.475415 5.924241 7.098184 41 1 0 1.961293 8.705443 2.430138 42 1 0 0.485437 10.953820 -0.909422 43 1 0 -1.558929 11.555864 0.432558 44 1 0 -0.946214 11.045163 4.900711 45 1 0 -0.210276 10.061430 6.177617 46 1 0 -0.494593 6.482325 3.614652 47 1 0 -2.270374 6.502888 3.599933 48 1 0 -1.365044 7.426657 2.389956 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.904177 0.000000 3 F 8.727968 5.419683 0.000000 4 O 4.649185 4.244122 4.789949 0.000000 5 N 5.471844 3.865973 5.515421 2.843531 0.000000 6 N 5.993560 5.175430 6.092476 3.092456 1.352357 7 N 7.660586 5.274590 5.430597 4.464340 2.190560 8 N 2.553184 5.243543 7.421350 2.764461 4.375515 9 N 9.348862 12.642906 13.126255 8.980349 10.105133 10 C 7.268914 5.814106 5.997032 4.048247 2.083779 11 C 6.607213 3.970117 5.092124 3.780093 1.344178 12 C 4.096429 3.020899 5.802500 2.419222 1.447660 13 C 4.035576 2.884005 4.879466 1.404470 2.488592 14 C 2.848911 2.997882 5.891246 2.441315 3.846276 15 C 3.717702 3.808995 5.631733 2.953871 5.045648 16 C 1.733261 4.215155 7.178943 2.944317 4.279957 17 C 1.718012 6.318568 9.539301 4.985346 5.939779 18 C 2.539612 6.326698 8.790617 4.078008 5.342969 19 C 8.191615 11.531792 12.233195 7.951350 9.113994 20 C 3.986079 7.607033 9.482296 4.744754 6.035544 21 C 4.704314 8.679815 10.820091 6.054528 7.004653 22 C 6.078627 9.902051 11.610770 6.935357 7.903121 23 C 6.760626 10.171875 11.196073 6.737155 7.951049 24 C 6.292519 9.279614 9.909417 5.591328 7.112087 25 C 4.975498 7.966985 8.981379 4.462902 6.105769 26 C 5.265207 2.373886 3.622781 2.358822 2.976253 27 C 6.429385 3.622425 2.346918 2.646313 3.596891 28 C 7.599744 4.074808 1.344884 4.030574 4.596179 29 C 7.843541 3.614757 2.351563 4.944228 5.069037 30 C 6.923809 2.342254 3.608203 4.795880 4.647160 31 C 5.599940 1.354619 4.065349 3.685064 3.638031 32 H 8.069482 6.888919 6.622765 4.774534 3.125372 33 H 6.765489 3.343963 4.897357 4.260265 2.133177 34 H 4.127040 4.781723 5.735803 0.974268 3.238787 35 H 2.848851 2.275500 6.230776 3.357460 4.114801 36 H 2.453899 7.229334 10.618161 6.047893 6.865042 37 H 4.432348 8.683907 11.343109 6.555850 7.251085 38 H 6.777332 10.756376 12.649873 7.952183 8.740814 39 H 7.114988 9.724780 9.754091 5.780365 7.444137 40 H 4.914961 7.361384 7.989471 3.627648 5.630121 41 H 6.571670 4.511206 2.587084 2.247759 3.718902 42 H 8.877713 4.500890 2.596523 5.987655 6.030929 43 H 7.363154 2.555097 4.506531 5.765299 5.380616 44 H 4.130822 2.333224 6.146440 3.360556 2.075370 45 H 3.541966 3.867921 6.737304 2.709394 2.045882 46 H 4.208330 4.652237 5.517062 2.615970 5.170082 47 H 3.467260 4.384616 6.609524 3.938439 5.954734 48 H 4.613214 3.474717 4.914446 3.348169 5.237590 6 7 8 9 10 6 N 0.000000 7 N 2.261260 0.000000 8 N 4.473244 6.432001 0.000000 9 N 9.129049 11.227549 7.624297 0.000000 10 C 1.320054 1.359439 5.759657 9.917612 0.000000 11 C 2.203399 1.321513 5.649943 11.283847 2.088243 12 C 2.438241 3.602033 3.345514 9.962240 3.475032 13 C 3.300553 4.376021 2.955633 9.967362 4.273120 14 C 4.630518 5.868217 2.474327 10.036619 5.726811 15 C 5.748327 6.878720 3.182315 10.375274 6.761188 16 C 4.757070 6.436829 1.302952 8.885044 6.015946 17 C 6.083847 8.071690 2.305143 7.760270 7.401928 18 C 5.280965 7.384800 1.379649 6.862053 6.588034 19 C 8.206821 10.361209 6.482052 1.159858 9.080476 20 C 5.645639 7.873096 2.463317 5.387460 6.876501 21 C 6.530655 8.781679 3.726329 4.831207 7.723594 22 C 7.238033 9.493477 4.871030 3.508702 8.325260 23 C 7.162047 9.377543 5.079534 2.595296 8.154909 24 C 6.362481 8.529647 4.247545 3.509267 7.353080 25 C 5.553233 7.738459 2.868485 4.832023 6.673485 26 C 3.993129 4.275915 4.420625 11.308283 4.589777 27 C 4.333158 4.331933 5.187485 11.482017 4.665148 28 C 5.394931 4.861540 6.538545 12.796515 5.476034 29 C 6.088773 5.318962 7.208881 13.881540 6.153493 30 C 5.852642 5.269531 6.681957 13.747364 6.096300 31 C 4.873299 4.766615 5.351278 12.526013 5.363146 32 H 2.099296 2.151366 6.393654 9.637869 1.080837 33 H 3.231558 2.148743 6.124006 12.220141 3.147830 34 H 3.266529 5.015784 1.926264 8.129260 4.389312 35 H 5.106431 6.101073 3.316519 10.930736 6.141689 36 H 6.955596 8.969519 3.347919 7.718637 8.262814 37 H 6.896080 9.101318 4.065798 5.634873 8.114203 38 H 8.056501 10.295725 5.827851 3.491317 9.113754 39 H 6.623548 8.677853 4.887663 3.492280 7.492084 40 H 5.165401 7.235906 2.525482 5.645540 6.256181 41 H 4.125953 4.411610 4.937721 10.681025 4.472387 42 H 7.024808 6.025721 8.283589 14.884033 6.961168 43 H 6.651700 5.946832 7.440750 14.657098 6.869748 44 H 3.262664 3.968825 4.036926 10.875112 4.124939 45 H 2.522421 4.196070 2.737420 9.113449 3.756047 46 H 5.645114 6.910055 3.002220 9.651608 6.643063 47 H 6.656264 7.875457 3.486580 10.576416 7.732281 48 H 6.074672 6.861050 4.184833 11.331550 6.938811 11 12 13 14 15 11 C 0.000000 12 C 2.522696 0.000000 13 C 3.346032 1.553554 0.000000 14 C 4.760567 2.549277 1.563836 0.000000 15 C 5.839154 3.921330 2.560268 1.535517 0.000000 16 C 5.443020 2.968035 2.521212 1.506479 2.487522 17 C 7.220736 4.774872 4.810219 3.917144 4.683994 18 C 6.668218 4.355224 4.256220 3.668890 4.359703 19 C 10.329864 8.891763 8.888884 8.909374 9.277203 20 C 7.372247 5.318676 5.261181 4.931397 5.495153 21 C 8.340789 6.338538 6.491849 6.137532 6.787147 22 C 9.211598 7.410107 7.553890 7.334004 7.902596 23 C 9.215088 7.603510 7.587618 7.528098 7.942623 24 C 8.348070 6.779817 6.569665 6.589198 6.879330 25 C 7.383933 5.594645 5.322126 5.229827 5.568229 26 C 3.218316 2.512411 1.526217 2.538098 3.003519 27 C 3.605740 3.567757 2.533153 3.629264 3.682337 28 C 4.237379 4.702528 3.806446 4.778966 4.684992 29 C 4.539637 5.064375 4.351023 5.133805 5.126158 30 C 4.232496 4.383411 3.849071 4.427622 4.658846 31 C 3.575547 3.107886 2.562994 3.125091 3.625055 32 H 3.131892 4.461679 5.200900 6.636368 7.615707 33 H 1.080477 2.854920 3.538894 4.813006 5.838194 34 H 4.374668 2.655276 1.924542 2.488088 3.075881 35 H 4.872812 2.750071 2.166479 1.092113 2.154499 36 H 8.144689 5.732869 5.869239 4.953816 5.683909 37 H 8.578907 6.487837 6.781075 6.303465 7.067096 38 H 10.039227 8.262394 8.510257 8.263384 8.882999 39 H 8.601688 7.243080 6.914390 7.064454 7.216412 40 H 6.851566 5.129220 4.619251 4.608395 4.789566 41 H 3.912760 3.807849 2.725413 3.871175 3.833178 42 H 5.363126 6.108954 5.433877 6.185458 6.094021 43 H 4.887318 5.066486 4.698356 5.102196 5.371874 44 H 2.733728 1.090368 2.190344 2.807928 4.226851 45 H 3.309045 1.090315 2.180516 2.761891 4.198652 46 H 6.023380 4.220512 2.781781 2.169511 1.092032 47 H 6.795334 4.715393 3.510905 2.171532 1.092349 48 H 5.800462 4.242383 2.824855 2.173982 1.092277 16 17 18 19 20 16 C 0.000000 17 C 2.431309 0.000000 18 C 2.226559 1.365993 0.000000 19 C 7.734900 6.613665 5.702198 0.000000 20 C 3.596574 2.537511 1.474678 4.227602 0.000000 21 C 4.716934 3.034777 2.503547 3.719586 1.400249 22 C 5.972916 4.411631 3.775462 2.453549 2.420879 23 C 6.316445 5.202719 4.266768 1.435438 2.792164 24 C 5.538486 4.939348 3.764800 2.453796 2.421010 25 C 4.155873 3.756633 2.486853 3.720114 1.399861 26 C 3.866639 6.243135 5.748605 10.259000 6.749667 27 C 4.882220 7.240946 6.555062 10.498586 7.364221 28 C 6.137892 8.534806 7.909098 11.834449 8.745742 29 C 6.585736 8.991411 8.551400 12.879947 9.539375 30 C 5.874180 8.214108 7.955368 12.694238 9.079985 31 C 4.527778 6.848285 6.598242 11.451479 7.747382 32 H 6.812076 8.021277 7.118964 8.895993 7.198855 33 H 5.697762 7.609076 7.193418 11.234957 8.049737 34 H 2.453051 4.195357 3.175593 7.072127 3.772423 35 H 2.120049 4.267303 4.329117 9.790066 5.699090 36 H 3.489712 1.079779 2.208777 6.611396 2.940064 37 H 4.822887 2.753569 2.729223 4.584744 2.161136 38 H 6.859519 5.077133 4.648615 2.675366 3.403675 39 H 6.179931 5.875686 4.633382 2.675760 3.403980 40 H 3.778660 4.023019 2.686507 4.593609 2.150935 41 H 4.904143 7.143555 6.283622 9.740692 6.905721 42 H 7.650926 10.059219 9.629243 13.898608 10.611277 43 H 6.517772 8.773167 8.654882 13.585974 9.854573 44 H 3.356346 5.095703 4.951272 9.788010 6.059516 45 H 2.579436 3.930834 3.509004 8.030004 4.423352 46 H 2.771818 4.805830 4.202447 8.590610 5.102927 47 H 2.697434 4.501065 4.416732 9.468531 5.611718 48 H 3.440357 5.716484 5.412521 10.249765 6.538531 21 22 23 24 25 21 C 0.000000 22 C 1.385601 0.000000 23 C 2.407634 1.399689 0.000000 24 C 2.789237 2.426706 1.399143 0.000000 25 C 2.414395 2.789160 2.407571 1.386120 0.000000 26 C 8.005949 9.042538 8.998229 7.904947 6.702754 27 C 8.679046 9.581337 9.337904 8.132122 7.056930 28 C 10.062244 10.964641 10.698429 9.472504 8.421722 29 C 10.818414 11.820498 11.681158 10.510698 9.378418 30 C 10.293837 11.396463 11.419711 10.343353 9.121452 31 C 8.937339 10.064398 10.147823 9.122095 7.867792 32 H 7.957093 8.390716 8.114962 7.366100 6.877819 33 H 9.046869 10.005226 10.067586 9.182856 8.135411 34 H 5.091809 5.978462 5.818423 4.709346 3.526959 35 H 6.793378 8.061471 8.385729 7.534702 6.162454 36 H 2.942635 4.261980 5.272400 5.281500 4.281302 37 H 1.084398 2.133402 3.385691 3.873400 3.401978 38 H 2.146850 1.083862 2.157578 3.408482 3.872996 39 H 3.873211 3.408591 2.157019 1.083981 2.147638 40 H 3.395687 3.872711 3.390752 2.142444 1.083569 41 H 8.239234 9.026597 8.651226 7.392701 6.419348 42 H 11.896417 12.887357 12.720013 11.529907 10.419553 43 H 11.021424 12.176221 12.282826 11.252807 9.998167 44 H 6.996830 8.149177 8.469543 7.717636 6.493472 45 H 5.341668 6.429127 6.724692 6.024326 4.851573 46 H 6.461664 7.448822 7.319211 6.159548 4.928059 47 H 6.817043 7.974625 8.117525 7.145045 5.828671 48 H 7.844150 8.946298 8.938151 7.824764 6.542676 26 27 28 29 30 26 C 0.000000 27 C 1.393749 0.000000 28 C 2.405792 1.385308 0.000000 29 C 2.825208 2.428902 1.384949 0.000000 30 C 2.443018 2.785968 2.380735 1.390395 0.000000 31 C 1.394882 2.378963 2.720502 2.394065 1.384310 32 H 5.559909 5.492930 6.270454 7.037879 7.091308 33 H 3.049758 3.543415 3.918213 3.899778 3.446002 34 H 3.196773 3.609145 4.993487 5.876984 5.634939 35 H 2.758443 4.040147 4.998681 5.055730 4.099497 36 H 7.296783 8.316137 9.604964 10.031202 9.209419 37 H 8.304605 9.118411 10.487229 11.129020 10.480115 38 H 10.013858 10.597470 11.981653 12.807379 12.337624 39 H 8.132022 8.174764 9.462097 10.593094 10.567372 40 H 5.898343 6.137725 7.480785 8.486379 8.320432 41 H 2.146035 1.081634 2.145995 3.402900 3.867496 42 H 3.908187 3.404874 2.147691 1.083161 2.162226 43 H 3.410123 3.868862 3.377271 2.162207 1.083386 44 H 2.752631 3.992859 4.928410 4.987665 4.058993 45 H 3.461354 4.469141 5.690062 6.121637 5.430968 46 H 3.332398 3.678433 4.770673 5.476117 5.248281 47 H 4.010178 4.743008 5.666733 5.989933 5.425492 48 H 2.668753 3.205888 3.956672 4.270911 3.875581 31 32 33 34 35 31 C 0.000000 32 H 6.400010 0.000000 33 H 2.983917 4.162712 0.000000 34 H 4.434778 5.025132 4.939679 0.000000 35 H 2.823856 7.125636 4.718026 3.490942 0.000000 36 H 7.845943 8.835348 8.537903 5.235586 5.212375 37 H 9.101456 8.414845 9.218508 5.622282 6.806266 38 H 10.990922 9.137184 10.836954 6.999181 8.928239 39 H 9.422581 7.413985 9.463043 4.995975 8.072201 40 H 7.124785 6.524884 7.563212 2.752423 5.623870 41 H 3.367020 5.154817 4.126364 3.169556 4.522639 42 H 3.386795 7.796331 4.661778 6.930399 6.063015 43 H 2.135602 7.883872 3.961883 6.556509 4.572196 44 H 2.821634 5.160999 2.696258 3.633667 2.562675 45 H 4.113837 4.605331 3.796732 2.539836 3.070292 46 H 4.258938 7.389776 6.180108 2.647910 3.061402 47 H 4.432662 8.586444 6.758223 3.889094 2.512492 48 H 3.076738 7.833375 5.640756 3.742919 2.474025 36 37 38 39 40 36 H 0.000000 37 H 2.336608 0.000000 38 H 4.726906 2.457386 0.000000 39 H 6.291861 4.957340 4.303470 0.000000 40 H 4.747484 4.298100 4.956556 2.472112 0.000000 41 H 8.219291 8.790106 10.065041 7.332854 5.455440 42 H 11.095127 12.212090 13.878744 11.571538 9.507811 43 H 9.719430 11.124004 13.085615 11.529219 9.238669 44 H 5.985794 7.000192 8.945367 8.242340 6.075938 45 H 4.836353 5.447335 7.241132 6.598891 4.561286 46 H 5.816690 6.899146 8.475763 6.380804 4.040716 47 H 5.393033 7.007451 8.908447 7.556061 5.157861 48 H 6.714302 8.125851 9.936798 8.085804 5.700252 41 42 43 44 45 41 H 0.000000 42 H 4.287891 0.000000 43 H 4.950474 2.518492 0.000000 44 H 4.475670 5.984614 4.538791 0.000000 45 H 4.538504 7.176803 6.087520 1.771956 0.000000 46 H 3.518054 6.435990 6.082708 4.762080 4.411306 47 H 4.911892 6.909383 6.005912 4.906902 4.853008 48 H 3.563907 5.172142 4.573768 4.424127 4.756248 46 47 48 46 H 0.000000 47 H 1.775961 0.000000 48 H 1.774635 1.771162 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2319123 0.0729732 0.0655469 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.4769965690 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4345403489 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-13308.chk" B after Tr= 0.000048 0.000001 -0.000001 Rot= 1.000000 0.000000 0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 6.88D-15 for 3668. Iteration 1 A*A^-1 deviation from orthogonality is 2.30D-15 for 1109 589. Iteration 1 A^-1*A deviation from unit magnitude is 7.11D-15 for 3668. Iteration 1 A^-1*A deviation from orthogonality is 1.96D-15 for 3042 2472. Error on total polarization charges = 0.01037 SCF Done: E(RwB97XD) = -1794.99735037 A.U. after 4 cycles NFock= 4 Conv=0.69D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000191 0.000001844 0.000001519 2 9 0.000000197 0.000001916 0.000001226 3 9 -0.000001454 -0.000000607 -0.000000738 4 8 -0.000000160 -0.000000074 -0.000000990 5 7 0.000001340 -0.000000998 -0.000000277 6 7 0.000001683 -0.000001045 -0.000000256 7 7 0.000002391 -0.000001661 -0.000000970 8 7 -0.000000336 0.000000203 0.000000123 9 7 0.000000124 -0.000003306 -0.000001755 10 6 0.000001959 -0.000001509 -0.000000373 11 6 0.000001515 -0.000000261 0.000000567 12 6 0.000001409 0.000000471 0.000000337 13 6 -0.000000306 0.000000627 0.000000445 14 6 -0.000000612 0.000001378 0.000000073 15 6 -0.000002001 0.000001281 0.000000614 16 6 0.000000102 0.000000737 0.000000869 17 6 0.000000127 0.000001310 0.000000945 18 6 0.000000049 0.000000679 0.000000108 19 6 -0.000000303 -0.000002214 -0.000001868 20 6 -0.000000236 -0.000000295 -0.000000307 21 6 0.000000328 -0.000000150 -0.000000406 22 6 0.000000433 -0.000001194 -0.000000314 23 6 0.000000036 -0.000001965 -0.000000912 24 6 -0.000000608 -0.000001753 -0.000001406 25 6 -0.000000679 -0.000000803 -0.000000813 26 6 0.000000033 0.000000638 0.000000334 27 6 -0.000000967 -0.000000009 -0.000000323 28 6 -0.000001334 0.000000126 -0.000000161 29 6 -0.000000806 0.000000773 0.000000426 30 6 -0.000000255 0.000001347 0.000000574 31 6 -0.000000164 0.000001157 0.000000509 32 1 0.000002294 -0.000002459 -0.000000965 33 1 0.000001856 0.000000034 0.000000479 34 1 -0.000000327 -0.000000637 0.000000254 35 1 -0.000000184 0.000001697 0.000001116 36 1 0.000000440 0.000001382 0.000001088 37 1 0.000000994 0.000000066 0.000000240 38 1 0.000000921 -0.000001158 -0.000000591 39 1 -0.000001026 -0.000002175 -0.000001578 40 1 -0.000001037 -0.000000900 -0.000000831 41 1 -0.000001063 -0.000000669 -0.000000482 42 1 -0.000000951 0.000000785 0.000000320 43 1 -0.000000119 0.000001888 0.000001275 44 1 0.000001421 0.000000722 0.000001014 45 1 0.000001190 0.000000426 0.000000368 46 1 -0.000001860 0.000000764 0.000000054 47 1 -0.000001980 0.000001954 0.000000763 48 1 -0.000001887 0.000001636 0.000000675 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003306 RMS 0.000001095 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000000610 RMS 0.000000142 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= -6.73D-10 DEPred=-6.45D-10 R= 1.04D+00 Trust test= 1.04D+00 RLast= 1.68D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 -1 0 0 -1 0 -1 0 0 0 -1 0 0 0 -1 0 ITU= 0 0 0 0 0 -1 0 1 -1 1 1 1 0 -1 0 0 Eigenvalues --- 0.00000 0.00256 0.00346 0.00449 0.00667 Eigenvalues --- 0.00749 0.00930 0.01154 0.01461 0.01623 Eigenvalues --- 0.01840 0.01867 0.01900 0.02043 0.02085 Eigenvalues --- 0.02117 0.02150 0.02168 0.02181 0.02208 Eigenvalues --- 0.02211 0.02223 0.02243 0.02250 0.02261 Eigenvalues --- 0.02276 0.02290 0.02295 0.02373 0.02431 Eigenvalues --- 0.02510 0.02968 0.03798 0.04185 0.04269 Eigenvalues --- 0.04881 0.04906 0.05242 0.05469 0.05564 Eigenvalues --- 0.05838 0.05961 0.06616 0.06752 0.07478 Eigenvalues --- 0.08385 0.08507 0.08921 0.09219 0.11969 Eigenvalues --- 0.13706 0.14800 0.15449 0.15689 0.15835 Eigenvalues --- 0.15979 0.15995 0.16003 0.16005 0.16011 Eigenvalues --- 0.16038 0.16050 0.16100 0.16787 0.17974 Eigenvalues --- 0.18513 0.20065 0.20914 0.21664 0.22099 Eigenvalues --- 0.22380 0.22844 0.22905 0.23395 0.23638 Eigenvalues --- 0.23962 0.24550 0.24740 0.24830 0.24923 Eigenvalues --- 0.25244 0.25281 0.25769 0.25801 0.26579 Eigenvalues --- 0.27693 0.29067 0.29438 0.30166 0.31118 Eigenvalues --- 0.32914 0.33750 0.34326 0.34543 0.34625 Eigenvalues --- 0.34778 0.34794 0.35192 0.35322 0.35435 Eigenvalues --- 0.35485 0.35543 0.35564 0.35595 0.35655 Eigenvalues --- 0.35889 0.35998 0.36164 0.36975 0.38180 Eigenvalues --- 0.38367 0.40051 0.40452 0.41538 0.42509 Eigenvalues --- 0.43119 0.44234 0.45293 0.45809 0.46160 Eigenvalues --- 0.46657 0.46999 0.47080 0.47766 0.47823 Eigenvalues --- 0.48000 0.48821 0.49536 0.51385 0.52498 Eigenvalues --- 0.53087 0.53327 0.54075 0.55649 0.59655 Eigenvalues --- 0.63162 0.67541 1.27500 Eigenvalue 1 is 9.22D-11 Eigenvector: D17 D19 D18 D64 D63 1 -0.29855 -0.29197 -0.28336 -0.25483 -0.25379 D66 D65 D68 D67 D12 1 -0.24767 -0.24662 -0.22804 -0.22700 0.19765 En-DIIS/RFO-DIIS IScMMF= 0 using points: 36 35 34 33 32 RFO step: Lambda=-1.17534981D-11. DidBck=T Rises=F RFO-DIIS coefs: 0.28183 0.02267 -0.11764 0.13476 0.67837 Iteration 1 RMS(Cart)= 0.00000498 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27539 0.00000 0.00000 0.00000 0.00000 3.27539 R2 3.24657 0.00000 0.00000 0.00000 0.00000 3.24657 R3 2.55986 0.00000 0.00000 0.00000 0.00000 2.55986 R4 2.54146 0.00000 0.00000 0.00000 0.00000 2.54146 R5 2.65406 0.00000 0.00000 0.00000 0.00000 2.65406 R6 1.84110 0.00000 0.00000 0.00000 0.00000 1.84110 R7 2.55558 0.00000 0.00000 0.00000 0.00000 2.55558 R8 2.54013 0.00000 0.00000 0.00000 0.00000 2.54013 R9 2.73568 0.00000 0.00000 0.00000 0.00000 2.73568 R10 2.49454 0.00000 0.00000 0.00000 0.00000 2.49454 R11 2.56897 0.00000 0.00000 0.00000 0.00000 2.56897 R12 2.49730 0.00000 0.00000 0.00000 0.00000 2.49730 R13 2.46222 0.00000 0.00000 0.00000 0.00000 2.46222 R14 2.60716 0.00000 0.00000 0.00000 0.00000 2.60716 R15 2.19181 0.00000 0.00000 0.00000 0.00000 2.19182 R16 2.04249 0.00000 0.00000 0.00000 0.00000 2.04249 R17 2.04181 0.00000 0.00000 0.00000 0.00000 2.04181 R18 2.93579 0.00000 0.00000 0.00000 0.00000 2.93579 R19 2.06050 0.00000 0.00000 0.00000 0.00000 2.06050 R20 2.06040 0.00000 0.00000 0.00000 0.00000 2.06040 R21 2.95522 0.00000 0.00000 0.00000 0.00000 2.95522 R22 2.88413 0.00000 0.00000 0.00000 0.00000 2.88413 R23 2.90171 0.00000 0.00000 0.00000 0.00000 2.90171 R24 2.84683 0.00000 0.00000 0.00000 0.00000 2.84683 R25 2.06379 0.00000 0.00000 0.00000 0.00000 2.06379 R26 2.06364 0.00000 0.00000 0.00000 0.00000 2.06364 R27 2.06424 0.00000 0.00000 0.00000 0.00000 2.06424 R28 2.06410 0.00000 0.00000 0.00000 0.00000 2.06410 R29 2.58135 0.00000 0.00000 0.00000 0.00000 2.58135 R30 2.04049 0.00000 0.00000 0.00000 0.00000 2.04049 R31 2.78674 0.00000 0.00000 0.00000 0.00000 2.78674 R32 2.71258 0.00000 0.00000 0.00000 0.00000 2.71258 R33 2.64609 0.00000 0.00000 0.00000 0.00000 2.64609 R34 2.64535 0.00000 0.00000 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Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000019 0.000006 NO RMS Displacement 0.000005 0.000004 NO Predicted change in Energy=-1.426056D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992906 7.927684 6.677243 2 9 0 -2.007023 10.812335 2.835657 3 9 0 2.412039 9.469463 -0.000106 4 8 0 1.072984 8.393429 4.471211 5 7 0 1.117253 11.169694 5.084432 6 7 0 2.151777 10.906541 5.914722 7 7 0 2.699646 12.550859 4.462360 8 7 0 -0.511389 7.358178 6.486225 9 7 0 3.789802 4.281897 11.978593 10 6 0 3.071516 11.759322 5.503157 11 6 0 1.464059 12.145317 4.227286 12 6 0 -0.104884 10.396137 5.145315 13 6 0 -0.064484 9.169021 4.193432 14 6 0 -1.365200 8.319444 4.372160 15 6 0 -1.373765 7.104244 3.433531 16 6 0 -1.499388 7.859303 5.800357 17 6 0 -2.209267 7.235653 8.040536 18 6 0 -0.890951 7.007096 7.765327 19 6 0 2.997857 4.744249 11.268435 20 6 0 0.109682 6.428972 8.681394 21 6 0 -0.108392 6.398458 10.064220 22 6 0 0.832830 5.843618 10.916361 23 6 0 2.017515 5.316174 10.389621 24 6 0 2.251279 5.348916 9.010534 25 6 0 1.300596 5.902585 8.167337 26 6 0 0.062458 9.652387 2.751356 27 6 0 1.187984 9.325467 1.997136 28 6 0 1.313260 9.799692 0.701569 29 6 0 0.352940 10.600277 0.105808 30 6 0 -0.775602 10.932582 0.846864 31 6 0 -0.899269 10.457746 2.141295 32 1 0 4.042598 11.816647 5.974242 33 1 0 0.794581 12.524721 3.468811 34 1 0 0.904677 7.946520 5.320413 35 1 0 -2.219798 8.957038 4.135845 36 1 0 -2.757783 7.022035 8.945754 37 1 0 -1.011564 6.825586 10.485836 38 1 0 0.658248 5.825468 11.985915 39 1 0 3.169995 4.940417 8.605433 40 1 0 1.475411 5.924248 7.098183 41 1 0 1.961297 8.705448 2.430146 42 1 0 0.485443 10.953815 -0.909421 43 1 0 -1.558931 11.555854 0.432554 44 1 0 -0.946215 11.045163 4.900713 45 1 0 -0.210275 10.061434 6.177619 46 1 0 -0.494589 6.482329 3.614652 47 1 0 -2.270371 6.502886 3.599936 48 1 0 -1.365045 7.426659 2.389959 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.904178 0.000000 3 F 8.727972 5.419683 0.000000 4 O 4.649189 4.244124 4.789947 0.000000 5 N 5.471845 3.865980 5.515414 2.843528 0.000000 6 N 5.993562 5.175436 6.092464 3.092450 1.352357 7 N 7.660587 5.274596 5.430591 4.464340 2.190560 8 N 2.553184 5.243545 7.421350 2.764464 4.375518 9 N 9.348861 12.642906 13.126245 8.980344 10.105134 10 C 7.268916 5.814112 5.997022 4.048244 2.083779 11 C 6.607213 3.970124 5.092122 3.780093 1.344178 12 C 4.096430 3.020907 5.802498 2.419221 1.447659 13 C 4.035578 2.884006 4.879466 1.404471 2.488590 14 C 2.848914 2.997880 5.891247 2.441316 3.846275 15 C 3.717706 3.808990 5.631734 2.953872 5.045645 16 C 1.733263 4.215156 7.178945 2.944320 4.279960 17 C 1.718012 6.318569 9.539303 4.985349 5.939778 18 C 2.539611 6.326698 8.790617 4.078010 5.342968 19 C 8.191613 11.531792 12.233185 7.951345 9.113995 20 C 3.986077 7.607033 9.482293 4.744753 6.035544 21 C 4.704314 8.679818 10.820088 6.054528 7.004655 22 C 6.078627 9.902055 11.610766 6.935356 7.903124 23 C 6.760625 10.171876 11.196066 6.737152 7.951050 24 C 6.292517 9.279611 9.909408 5.591322 7.112085 25 C 4.975496 7.966981 8.981372 4.462898 6.105764 26 C 5.265209 2.373886 3.622780 2.358822 2.976249 27 C 6.429388 3.622425 2.346917 2.646312 3.596884 28 C 7.599747 4.074808 1.344884 4.030572 4.596174 29 C 7.843544 3.614757 2.351563 4.944227 5.069034 30 C 6.923812 2.342254 3.608203 4.795880 4.647162 31 C 5.599942 1.354619 4.065349 3.685064 3.638034 32 H 8.069483 6.888924 6.622751 4.774529 3.125372 33 H 6.765489 3.343971 4.897362 4.260268 2.133177 34 H 4.127044 4.781726 5.735801 0.974269 3.238785 35 H 2.848853 2.275498 6.230778 3.357461 4.114800 36 H 2.453900 7.229336 10.618162 6.047895 6.865041 37 H 4.432349 8.683913 11.343109 6.555852 7.251090 38 H 6.777333 10.756381 12.649869 7.952183 8.740819 39 H 7.114986 9.724775 9.754079 5.780358 7.444132 40 H 4.914956 7.361376 7.989463 3.627641 5.630113 41 H 6.571673 4.511206 2.587085 2.247755 3.718892 42 H 8.877717 4.500891 2.596523 5.987653 6.030926 43 H 7.363155 2.555095 4.506532 5.765298 5.380619 44 H 4.130820 2.333234 6.146440 3.360555 2.075371 45 H 3.541969 3.867928 6.737303 2.709395 2.045881 46 H 4.208337 4.652230 5.517058 2.615967 5.170076 47 H 3.467265 4.384612 6.609526 3.938439 5.954732 48 H 4.613216 3.474706 4.914450 3.348170 5.237586 6 7 8 9 10 6 N 0.000000 7 N 2.261260 0.000000 8 N 4.473248 6.432006 0.000000 9 N 9.129051 11.227553 7.624294 0.000000 10 C 1.320054 1.359440 5.759661 9.917616 0.000000 11 C 2.203398 1.321514 5.649947 11.283848 2.088243 12 C 2.438240 3.602032 3.345516 9.962239 3.475031 13 C 3.300549 4.376021 2.955634 9.967358 4.273118 14 C 4.630517 5.868217 2.474327 10.036615 5.726811 15 C 5.748323 6.878719 3.182313 10.375267 6.761185 16 C 4.757073 6.436833 1.302951 8.885041 6.015949 17 C 6.083848 8.071690 2.305143 7.760270 7.401928 18 C 5.280966 7.384801 1.379648 6.862052 6.588036 19 C 8.206822 10.361213 6.482049 1.159859 9.080479 20 C 5.645640 7.873097 2.463316 5.387460 6.876503 21 C 6.530659 8.781683 3.726328 4.831208 7.723599 22 C 7.238038 9.493482 4.871029 3.508702 8.325266 23 C 7.162049 9.377547 5.079532 2.595296 8.154913 24 C 6.362479 8.529648 4.247541 3.509268 7.353080 25 C 5.553229 7.738458 2.868480 4.832024 6.673484 26 C 3.993124 4.275913 4.420626 11.308278 4.589773 27 C 4.333148 4.331928 5.187485 11.482009 4.665140 28 C 5.394922 4.861535 6.538545 12.796507 5.476026 29 C 6.088768 5.318960 7.208882 13.881533 6.153488 30 C 5.852641 5.269533 6.681958 13.747361 6.096301 31 C 4.873299 4.766618 5.351279 12.526010 5.363147 32 H 2.099295 2.151366 6.393659 9.637873 1.080837 33 H 3.231558 2.148742 6.124011 12.220142 3.147829 34 H 3.266525 5.015786 1.926267 8.129254 4.389311 35 H 5.106431 6.101073 3.316519 10.930733 6.141689 36 H 6.955596 8.969518 3.347919 7.718636 8.262814 37 H 6.896086 9.101324 4.065799 5.634873 8.114209 38 H 8.056508 10.295731 5.827851 3.491317 9.113761 39 H 6.623544 8.677852 4.887658 3.492279 7.492082 40 H 5.165393 7.235902 2.525475 5.645541 6.256177 41 H 4.125938 4.411602 4.937721 10.681015 4.472374 42 H 7.024802 6.025718 8.283590 14.884025 6.961162 43 H 6.651701 5.946835 7.440750 14.657095 6.869749 44 H 3.262665 3.968825 4.036926 10.875110 4.124939 45 H 2.522421 4.196068 2.737425 9.113450 3.756045 46 H 5.645106 6.910051 3.002220 9.651601 6.643058 47 H 6.656260 7.875457 3.486575 10.576407 7.732279 48 H 6.074666 6.861048 4.184831 11.331544 6.938807 11 12 13 14 15 11 C 0.000000 12 C 2.522695 0.000000 13 C 3.346032 1.553553 0.000000 14 C 4.760567 2.549278 1.563837 0.000000 15 C 5.839153 3.921330 2.560268 1.535516 0.000000 16 C 5.443023 2.968039 2.521214 1.506480 2.487521 17 C 7.220734 4.774871 4.810220 3.917146 4.683997 18 C 6.668218 4.355223 4.256219 3.668890 4.359703 19 C 10.329866 8.891762 8.888880 8.909370 9.277196 20 C 7.372247 5.318674 5.261179 4.931395 5.495151 21 C 8.340791 6.338539 6.491849 6.137532 6.787146 22 C 9.211601 7.410108 7.553889 7.334004 7.902594 23 C 9.215090 7.603509 7.587615 7.528096 7.942617 24 C 8.348069 6.779813 6.569659 6.589193 6.879323 25 C 7.383930 5.594640 5.322120 5.229822 5.568223 26 C 3.218316 2.512410 1.526217 2.538099 3.003519 27 C 3.605738 3.567754 2.533154 3.629265 3.682338 28 C 4.237378 4.702526 3.806446 4.778967 4.684993 29 C 4.539638 5.064376 4.351024 5.133806 5.126157 30 C 4.232500 4.383414 3.849072 4.427621 4.658843 31 C 3.575552 3.107890 2.562996 3.125090 3.625051 32 H 3.131892 4.461678 5.200897 6.636367 7.615704 33 H 1.080477 2.854920 3.538897 4.813008 5.838196 34 H 4.374670 2.655277 1.924543 2.488091 3.075882 35 H 4.872812 2.750073 2.166480 1.092112 2.154498 36 H 8.144686 5.732868 5.869240 4.953819 5.683914 37 H 8.578911 6.487840 6.781076 6.303467 7.067097 38 H 10.039231 8.262397 8.510257 8.263385 8.882997 39 H 8.601685 7.243075 6.914383 7.064447 7.216403 40 H 6.851560 5.129212 4.619242 4.608387 4.789558 41 H 3.912756 3.807844 2.725412 3.871176 3.833181 42 H 5.363127 6.108955 5.433878 6.185459 6.094020 43 H 4.887323 5.066490 4.698357 5.102194 5.371869 44 H 2.733727 1.090368 2.190344 2.807928 4.226850 45 H 3.309043 1.090314 2.180517 2.761894 4.198655 46 H 6.023376 4.220509 2.781778 2.169510 1.092032 47 H 6.795334 4.715394 3.510905 2.171532 1.092348 48 H 5.800460 4.242381 2.824854 2.173980 1.092277 16 17 18 19 20 16 C 0.000000 17 C 2.431310 0.000000 18 C 2.226558 1.365993 0.000000 19 C 7.734897 6.613665 5.702198 0.000000 20 C 3.596572 2.537511 1.474677 4.227602 0.000000 21 C 4.716934 3.034777 2.503547 3.719586 1.400248 22 C 5.972916 4.411631 3.775462 2.453549 2.420879 23 C 6.316443 5.202719 4.266768 1.435437 2.792165 24 C 5.538482 4.939347 3.764798 2.453796 2.421010 25 C 4.155869 3.756632 2.486851 3.720113 1.399861 26 C 3.866642 6.243137 5.748605 10.258996 6.749665 27 C 4.882222 7.240947 6.555062 10.498579 7.364219 28 C 6.137894 8.534807 7.909097 11.834442 8.745740 29 C 6.585738 8.991413 8.551400 12.879941 9.539373 30 C 5.874182 8.214110 7.955368 12.694235 9.079984 31 C 4.527780 6.848286 6.598242 11.451476 7.747380 32 H 6.812079 8.021277 7.118966 8.895997 7.198857 33 H 5.697765 7.609074 7.193418 11.234958 8.049737 34 H 2.453055 4.195360 3.175595 7.072121 3.772421 35 H 2.120050 4.267304 4.329116 9.790063 5.699089 36 H 3.489713 1.079779 2.208777 6.611395 2.940063 37 H 4.822889 2.753568 2.729224 4.584744 2.161136 38 H 6.859520 5.077133 4.648615 2.675366 3.403675 39 H 6.179926 5.875685 4.633381 2.675759 3.403979 40 H 3.778652 4.023017 2.686505 4.593609 2.150934 41 H 4.904144 7.143556 6.283620 9.740683 6.905717 42 H 7.650928 10.059221 9.629243 13.898601 10.611275 43 H 6.517772 8.773168 8.654881 13.585970 9.854571 44 H 3.356347 5.095699 4.951268 9.788007 6.059512 45 H 2.579442 3.930835 3.509005 8.030004 4.423352 46 H 2.771820 4.805837 4.202450 8.590604 5.102927 47 H 2.697431 4.501068 4.416731 9.468522 5.611714 48 H 3.440355 5.716486 5.412521 10.249759 6.538529 21 22 23 24 25 21 C 0.000000 22 C 1.385601 0.000000 23 C 2.407635 1.399689 0.000000 24 C 2.789237 2.426706 1.399143 0.000000 25 C 2.414395 2.789160 2.407571 1.386120 0.000000 26 C 8.005949 9.042538 8.998226 7.904941 6.702749 27 C 8.679044 9.581334 9.337899 8.132115 7.056924 28 C 10.062242 10.964639 10.698423 9.472496 8.421715 29 C 10.818414 11.820497 11.681154 10.510691 9.378412 30 C 10.293838 11.396463 11.419709 10.343348 9.121447 31 C 8.937340 10.064399 10.147821 9.122091 7.867787 32 H 7.957098 8.390722 8.114967 7.366100 6.877817 33 H 9.046871 10.005228 10.067588 9.182855 8.135409 34 H 5.091808 5.978460 5.818419 4.709339 3.526953 35 H 6.793379 8.061471 8.385727 7.534697 6.162449 36 H 2.942633 4.261979 5.272399 5.281499 4.281301 37 H 1.084398 2.133402 3.385691 3.873399 3.401978 38 H 2.146850 1.083862 2.157578 3.408482 3.872996 39 H 3.873211 3.408591 2.157019 1.083981 2.147638 40 H 3.395686 3.872712 3.390752 2.142444 1.083569 41 H 8.239230 9.026592 8.651219 7.392693 6.419341 42 H 11.896417 12.887355 12.720008 11.529900 10.419546 43 H 11.021425 12.176222 12.282824 11.252801 9.998161 44 H 6.996829 8.149177 8.469541 7.717630 6.493465 45 H 5.341670 6.429130 6.724693 6.024324 4.851570 46 H 6.461665 7.448821 7.319207 6.159541 4.928055 47 H 6.817040 7.974620 8.117517 7.145036 5.828663 48 H 7.844148 8.946295 8.938146 7.824757 6.542670 26 27 28 29 30 26 C 0.000000 27 C 1.393748 0.000000 28 C 2.405792 1.385308 0.000000 29 C 2.825208 2.428901 1.384949 0.000000 30 C 2.443018 2.785968 2.380734 1.390395 0.000000 31 C 1.394882 2.378962 2.720502 2.394065 1.384310 32 H 5.559904 5.492920 6.270444 7.037873 7.091307 33 H 3.049762 3.543419 3.918219 3.899785 3.446011 34 H 3.196774 3.609145 4.993486 5.876984 5.634940 35 H 2.758444 4.040148 4.998682 5.055731 4.099497 36 H 7.296785 8.316139 9.604965 10.031204 9.209421 37 H 8.304607 9.118412 10.487230 11.129022 10.480118 38 H 10.013858 10.597468 11.981651 12.807379 12.337626 39 H 8.132015 8.174755 9.462087 10.593085 10.567364 40 H 5.898335 6.137717 7.480777 8.486370 8.320424 41 H 2.146034 1.081634 2.145996 3.402901 3.867496 42 H 3.908187 3.404873 2.147690 1.083161 2.162227 43 H 3.410123 3.868862 3.377271 2.162207 1.083386 44 H 2.752632 3.992859 4.928411 4.987669 4.059000 45 H 3.461355 4.469140 5.690061 6.121638 5.430971 46 H 3.332394 3.678429 4.770668 5.476111 5.248274 47 H 4.010178 4.743010 5.666734 5.989933 5.425491 48 H 2.668751 3.205891 3.956673 4.270909 3.875575 31 32 33 34 35 31 C 0.000000 32 H 6.400011 0.000000 33 H 2.983926 4.162711 0.000000 34 H 4.434779 5.025130 4.939684 0.000000 35 H 2.823855 7.125635 4.718028 3.490944 0.000000 36 H 7.845945 8.835348 8.537901 5.235588 5.212378 37 H 9.101459 8.414852 9.218511 5.622283 6.806269 38 H 10.990924 9.137192 10.836957 6.999179 8.928240 39 H 9.422575 7.413984 9.463041 4.995966 8.072195 40 H 7.124777 6.524880 7.563207 2.752414 5.623862 41 H 3.367019 5.154803 4.126366 3.169553 4.522640 42 H 3.386795 7.796323 4.661784 6.930398 6.063017 43 H 2.135601 7.883873 3.961892 6.556510 4.572195 44 H 2.821640 5.160999 2.696258 3.633667 2.562675 45 H 4.113841 4.605330 3.796730 2.539839 3.070296 46 H 4.258931 7.389769 6.180108 2.647909 3.061401 47 H 4.432660 8.586441 6.758226 3.889094 2.512492 48 H 3.076730 7.833370 5.640757 3.742920 2.474021 36 37 38 39 40 36 H 0.000000 37 H 2.336605 0.000000 38 H 4.726904 2.457386 0.000000 39 H 6.291860 4.957339 4.303469 0.000000 40 H 4.747482 4.298099 4.956556 2.472113 0.000000 41 H 8.219292 8.790105 10.065037 7.332843 5.455431 42 H 11.095130 12.212093 13.878744 11.571527 9.507802 43 H 9.719431 11.124007 13.085617 11.529211 9.238659 44 H 5.985791 7.000193 8.945368 8.242333 6.075929 45 H 4.836353 5.447339 7.241135 6.598888 4.561280 46 H 5.816698 6.899149 8.475762 6.380796 4.040710 47 H 5.393038 7.007450 8.908443 7.556050 5.157852 48 H 6.714305 8.125852 9.936796 8.085797 5.700245 41 42 43 44 45 41 H 0.000000 42 H 4.287891 0.000000 43 H 4.950474 2.518495 0.000000 44 H 4.475667 5.984618 4.538797 0.000000 45 H 4.538500 7.176804 6.087524 1.771954 0.000000 46 H 3.518052 6.435985 6.082700 4.762077 4.411307 47 H 4.911894 6.909384 6.005909 4.906902 4.853011 48 H 3.563912 5.172142 4.573760 4.424124 4.756249 46 47 48 46 H 0.000000 47 H 1.775962 0.000000 48 H 1.774635 1.771162 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2319121 0.0729732 0.0655469 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.4771010394 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4346448079 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-13308.chk" B after Tr= -0.000003 0.000000 -0.000001 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 7.11D-15 for 3642. Iteration 1 A*A^-1 deviation from orthogonality is 3.50D-15 for 3671 3510. Iteration 1 A^-1*A deviation from unit magnitude is 6.77D-15 for 3642. Iteration 1 A^-1*A deviation from orthogonality is 2.92D-15 for 3671 3510. Error on total polarization charges = 0.01037 SCF Done: E(RwB97XD) = -1794.99735037 A.U. after 2 cycles NFock= 2 Conv=0.94D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000021 0.000001935 0.000001125 2 9 0.000000372 0.000001916 0.000001261 3 9 -0.000001725 -0.000000539 -0.000000629 4 8 -0.000000665 -0.000000569 -0.000000183 5 7 0.000001559 -0.000000352 -0.000000141 6 7 0.000001427 -0.000000752 -0.000000102 7 7 0.000002162 -0.000001726 -0.000000532 8 7 -0.000000018 0.000000436 0.000000454 9 7 -0.000000166 -0.000003040 -0.000001985 10 6 0.000002389 -0.000001734 -0.000000607 11 6 0.000001817 -0.000000248 0.000000265 12 6 0.000000892 0.000000193 0.000000453 13 6 -0.000000131 0.000000302 0.000000176 14 6 -0.000000528 0.000001102 0.000000694 15 6 -0.000001565 0.000001343 0.000000378 16 6 -0.000000367 0.000001497 0.000000625 17 6 0.000000381 0.000001210 0.000000730 18 6 -0.000000115 0.000000351 0.000000190 19 6 -0.000000130 -0.000002489 -0.000001675 20 6 -0.000000007 -0.000000399 -0.000000296 21 6 0.000000560 -0.000000364 0.000000055 22 6 0.000000505 -0.000001095 -0.000000731 23 6 0.000000016 -0.000001748 -0.000001174 24 6 -0.000000541 -0.000001686 -0.000001001 25 6 -0.000000659 -0.000001135 -0.000000729 26 6 -0.000000522 0.000000414 0.000000397 27 6 -0.000000880 -0.000000157 -0.000000178 28 6 -0.000000973 0.000000093 -0.000000346 29 6 -0.000000769 0.000000703 0.000000338 30 6 -0.000000316 0.000001406 0.000000843 31 6 0.000000042 0.000001313 0.000000764 32 1 0.000002314 -0.000002361 -0.000000982 33 1 0.000001712 -0.000000066 0.000000408 34 1 -0.000000341 -0.000000200 -0.000000489 35 1 -0.000000337 0.000001851 0.000001132 36 1 0.000000396 0.000001480 0.000000941 37 1 0.000000872 0.000000161 0.000000305 38 1 0.000000841 -0.000001108 -0.000000477 39 1 -0.000001010 -0.000002240 -0.000001689 40 1 -0.000000941 -0.000000952 -0.000000831 41 1 -0.000001091 -0.000000646 -0.000000653 42 1 -0.000001044 0.000000806 0.000000291 43 1 -0.000000035 0.000001931 0.000001136 44 1 0.000001460 0.000000995 0.000000775 45 1 0.000001240 0.000000095 0.000000453 46 1 -0.000002107 0.000000778 0.000000040 47 1 -0.000002062 0.000001871 0.000000747 48 1 -0.000001935 0.000001426 0.000000451 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003040 RMS 0.000001085 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000000602 RMS 0.000000111 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= 9.55D-12 DEPred=-1.43D-11 R=-6.70D-01 Trust test=-6.70D-01 RLast= 3.25D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 -1 0 0 -1 0 -1 0 0 0 -1 0 0 0 -1 ITU= 0 0 0 0 0 0 -1 0 1 -1 1 1 1 0 -1 0 0 Eigenvalues --- 0.00000 0.00275 0.00282 0.00415 0.00456 Eigenvalues --- 0.00714 0.00787 0.01039 0.01440 0.01470 Eigenvalues --- 0.01794 0.01835 0.01949 0.02019 0.02074 Eigenvalues --- 0.02128 0.02154 0.02171 0.02184 0.02201 Eigenvalues --- 0.02211 0.02221 0.02243 0.02247 0.02254 Eigenvalues --- 0.02268 0.02285 0.02327 0.02338 0.02396 Eigenvalues --- 0.02510 0.03059 0.03903 0.04292 0.04352 Eigenvalues --- 0.04808 0.05010 0.05169 0.05451 0.05476 Eigenvalues --- 0.05583 0.06179 0.06435 0.07022 0.07191 Eigenvalues --- 0.07850 0.08510 0.08775 0.09192 0.12020 Eigenvalues --- 0.13478 0.14164 0.14819 0.15264 0.15615 Eigenvalues --- 0.15901 0.15992 0.16001 0.16005 0.16013 Eigenvalues --- 0.16014 0.16030 0.16052 0.16602 0.18019 Eigenvalues --- 0.18740 0.19733 0.20738 0.21311 0.21997 Eigenvalues --- 0.22133 0.22576 0.23032 0.23435 0.23777 Eigenvalues --- 0.23981 0.24326 0.24664 0.24919 0.25092 Eigenvalues --- 0.25424 0.25616 0.25748 0.26096 0.27089 Eigenvalues --- 0.28801 0.29217 0.29420 0.30108 0.31899 Eigenvalues --- 0.32727 0.33972 0.34282 0.34474 0.34598 Eigenvalues --- 0.34707 0.34784 0.35023 0.35398 0.35450 Eigenvalues --- 0.35496 0.35553 0.35576 0.35604 0.35718 Eigenvalues --- 0.35902 0.36003 0.36144 0.37091 0.37824 Eigenvalues --- 0.38897 0.39807 0.40476 0.41895 0.42489 Eigenvalues --- 0.42847 0.43900 0.44427 0.45737 0.46038 Eigenvalues --- 0.46279 0.46711 0.47076 0.47483 0.47866 Eigenvalues --- 0.48121 0.48719 0.50113 0.51092 0.52485 Eigenvalues --- 0.52707 0.53328 0.54573 0.55291 0.59822 Eigenvalues --- 0.63253 0.66194 1.26741 Eigenvalue 1 is 1.07D-10 Eigenvector: D18 D19 D17 D67 D65 1 -0.31022 -0.30643 -0.29149 0.22052 0.21727 D15 D16 D14 D68 D63 1 -0.21661 -0.21282 -0.19788 0.18088 0.17912 En-DIIS/RFO-DIIS IScMMF= 0 using points: 37 36 35 34 33 RFO step: Lambda=-7.98328017D-12. DidBck=T Rises=F RFO-DIIS coefs: 0.43278 0.60190 0.02091 -1.13416 1.07858 Iteration 1 RMS(Cart)= 0.00012263 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27539 0.00000 0.00000 0.00001 0.00001 3.27540 R2 3.24657 0.00000 0.00000 -0.00001 -0.00001 3.24657 R3 2.55986 0.00000 0.00000 -0.00001 -0.00001 2.55985 R4 2.54146 0.00000 0.00000 0.00002 0.00002 2.54148 R5 2.65406 0.00000 0.00000 0.00002 0.00002 2.65408 R6 1.84110 0.00000 0.00000 0.00001 0.00001 1.84111 R7 2.55558 0.00000 0.00000 0.00000 0.00000 2.55559 R8 2.54013 0.00000 0.00000 -0.00001 -0.00001 2.54012 R9 2.73568 0.00000 0.00000 0.00000 0.00000 2.73568 R10 2.49454 0.00000 0.00000 0.00000 0.00000 2.49454 R11 2.56897 0.00000 0.00000 0.00000 0.00000 2.56897 R12 2.49730 0.00000 0.00000 0.00002 0.00001 2.49731 R13 2.46222 0.00000 0.00000 -0.00001 -0.00001 2.46221 R14 2.60716 0.00000 0.00000 -0.00001 -0.00001 2.60715 R15 2.19182 0.00000 0.00000 0.00000 0.00000 2.19182 R16 2.04249 0.00000 0.00000 0.00000 0.00000 2.04248 R17 2.04181 0.00000 0.00000 0.00000 0.00000 2.04181 R18 2.93579 0.00000 0.00000 -0.00003 -0.00003 2.93576 R19 2.06050 0.00000 0.00000 0.00000 0.00001 2.06050 R20 2.06040 0.00000 0.00000 0.00000 0.00000 2.06040 R21 2.95522 0.00000 0.00000 -0.00001 -0.00002 2.95521 R22 2.88413 0.00000 0.00000 -0.00002 -0.00002 2.88411 R23 2.90171 0.00000 0.00000 -0.00001 -0.00001 2.90169 R24 2.84683 0.00000 0.00000 -0.00001 -0.00001 2.84683 R25 2.06379 0.00000 0.00000 0.00000 0.00000 2.06379 R26 2.06364 0.00000 0.00000 0.00000 0.00000 2.06364 R27 2.06424 0.00000 0.00000 0.00001 0.00001 2.06425 R28 2.06410 0.00000 0.00000 -0.00001 -0.00001 2.06410 R29 2.58135 0.00000 0.00000 0.00001 0.00001 2.58136 R30 2.04049 0.00000 0.00000 0.00000 0.00000 2.04049 R31 2.78674 0.00000 0.00000 0.00001 0.00001 2.78674 R32 2.71258 0.00000 0.00000 0.00000 0.00000 2.71258 R33 2.64609 0.00000 0.00000 -0.00002 -0.00002 2.64607 R34 2.64535 0.00000 0.00000 -0.00002 -0.00002 2.64534 R35 2.61841 0.00000 0.00000 0.00001 0.00001 2.61842 R36 2.04922 0.00000 0.00000 0.00000 0.00000 2.04921 R37 2.64503 0.00000 0.00000 -0.00002 -0.00002 2.64500 R38 2.04820 0.00000 0.00000 -0.00001 -0.00001 2.04820 R39 2.64400 0.00000 0.00000 -0.00001 -0.00001 2.64399 R40 2.61939 0.00000 0.00000 0.00001 0.00001 2.61940 R41 2.04843 0.00000 0.00000 -0.00001 -0.00001 2.04842 R42 2.04765 0.00000 0.00000 0.00000 0.00000 2.04765 R43 2.63380 0.00000 0.00000 0.00000 0.00000 2.63380 R44 2.63595 0.00000 0.00000 0.00000 0.00000 2.63594 R45 2.61785 0.00000 0.00000 -0.00001 -0.00001 2.61784 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61717 0.00000 0.00000 0.00000 0.00000 2.61717 R48 2.62746 0.00000 0.00000 0.00000 0.00000 2.62747 R49 2.04688 0.00000 0.00000 0.00000 0.00000 2.04688 R50 2.61597 0.00000 0.00000 0.00001 0.00001 2.61597 R51 2.04730 0.00000 0.00000 0.00000 0.00000 2.04730 A1 1.56333 0.00000 0.00000 -0.00001 -0.00001 1.56331 A2 1.86063 0.00000 0.00000 0.00002 0.00002 1.86066 A3 1.91280 0.00000 0.00000 0.00000 0.00000 1.91279 A4 2.11298 0.00000 0.00000 -0.00001 -0.00001 2.11297 A5 2.25553 0.00000 0.00000 0.00001 0.00002 2.25555 A6 1.78838 0.00000 0.00000 0.00000 0.00000 1.78838 A7 1.78572 0.00000 0.00000 -0.00001 -0.00001 1.78571 A8 1.95767 0.00000 0.00000 0.00001 0.00001 1.95768 A9 2.00894 0.00000 0.00000 0.00000 0.00000 2.00894 A10 2.12277 0.00000 0.00000 0.00000 0.00000 2.12277 A11 2.15146 0.00000 0.00000 -0.00001 -0.00001 2.15145 A12 1.92894 0.00000 0.00000 0.00001 0.00001 1.92895 A13 2.14437 0.00000 0.00000 0.00000 0.00000 2.14437 A14 2.20985 0.00000 0.00000 -0.00001 -0.00001 2.20984 A15 1.95449 0.00000 0.00000 -0.00003 -0.00003 1.95447 A16 1.90065 0.00000 0.00000 0.00000 0.00000 1.90065 A17 1.86028 0.00000 0.00000 -0.00002 -0.00002 1.86026 A18 1.93134 0.00000 0.00000 0.00002 0.00002 1.93135 A19 1.91787 0.00000 0.00000 0.00002 0.00002 1.91789 A20 1.89709 0.00000 0.00000 0.00001 0.00001 1.89710 A21 1.91354 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2.09847 0.00000 0.00000 -0.00002 -0.00002 2.09845 A60 2.08788 0.00000 0.00000 0.00001 0.00001 2.08790 A61 2.09572 0.00000 0.00000 -0.00002 -0.00002 2.09570 A62 2.09958 0.00000 0.00000 0.00000 0.00000 2.09958 A63 2.10633 0.00000 0.00000 0.00001 0.00001 2.10634 A64 2.08526 0.00000 0.00000 -0.00002 -0.00002 2.08525 A65 2.09158 0.00000 0.00000 0.00001 0.00001 2.09158 A66 2.09924 0.00000 0.00000 -0.00002 -0.00002 2.09922 A67 2.13976 0.00000 0.00000 0.00001 0.00001 2.13977 A68 2.04377 0.00000 0.00000 0.00001 0.00001 2.04378 A69 2.09304 0.00000 0.00000 0.00000 0.00000 2.09303 A70 2.08884 0.00000 0.00000 0.00000 0.00000 2.08884 A71 2.10130 0.00000 0.00000 0.00000 0.00000 2.10130 A72 2.06891 0.00000 0.00000 0.00000 0.00000 2.06890 A73 2.07603 0.00000 0.00000 0.00000 0.00000 2.07603 A74 2.13824 0.00000 0.00000 0.00001 0.00001 2.13825 A75 2.06201 0.00000 0.00000 -0.00001 0.00000 2.06200 A76 2.10255 0.00000 0.00000 0.00000 0.00000 2.10255 A77 2.11863 0.00000 0.00000 0.00000 0.00000 2.11863 A78 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D122 0.00071 0.00000 0.00000 -0.00003 -0.00003 0.00068 D123 -0.00873 0.00000 0.00000 0.00002 0.00002 -0.00872 D124 -3.13978 0.00000 0.00000 -0.00002 -0.00002 -3.13980 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000513 0.000006 NO RMS Displacement 0.000123 0.000004 NO Predicted change in Energy=-1.384001D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992961 7.927525 6.677207 2 9 0 -2.007130 10.812299 2.835564 3 9 0 2.412152 9.469614 0.000045 4 8 0 1.072922 8.393489 4.471214 5 7 0 1.117250 11.169664 5.084408 6 7 0 2.151698 10.906535 5.914802 7 7 0 2.699822 12.550588 4.462234 8 7 0 -0.511394 7.358211 6.486231 9 7 0 3.789910 4.282071 11.978642 10 6 0 3.071549 11.759157 5.503163 11 6 0 1.464203 12.145125 4.227148 12 6 0 -0.104931 10.396180 5.145301 13 6 0 -0.064564 9.169069 4.193434 14 6 0 -1.365264 8.319486 4.372181 15 6 0 -1.373891 7.104303 3.433540 16 6 0 -1.499407 7.859291 5.800361 17 6 0 -2.209301 7.235476 8.040475 18 6 0 -0.890952 7.007038 7.765305 19 6 0 2.997931 4.744355 11.268474 20 6 0 0.109698 6.428959 8.681388 21 6 0 -0.108391 6.398393 10.064202 22 6 0 0.832863 5.843614 10.916360 23 6 0 2.017570 5.316227 10.389650 24 6 0 2.251334 5.348987 9.010568 25 6 0 1.300646 5.902645 8.167360 26 6 0 0.062392 9.652412 2.751363 27 6 0 1.187978 9.325549 1.997209 28 6 0 1.313308 9.799789 0.701660 29 6 0 0.352987 10.600326 0.105840 30 6 0 -0.775607 10.932588 0.846838 31 6 0 -0.899323 10.457754 2.141269 32 1 0 4.042614 11.816445 5.974287 33 1 0 0.794821 12.524468 3.468557 34 1 0 0.904669 7.946620 5.320453 35 1 0 -2.219853 8.957110 4.135913 36 1 0 -2.757824 7.021776 8.945669 37 1 0 -1.011591 6.825467 10.485812 38 1 0 0.658276 5.825459 11.985911 39 1 0 3.170066 4.940524 8.605483 40 1 0 1.475461 5.924310 7.098206 41 1 0 1.961300 8.705568 2.430260 42 1 0 0.485538 10.953877 -0.909379 43 1 0 -1.558939 11.555833 0.432492 44 1 0 -0.946228 11.045253 4.900695 45 1 0 -0.210319 10.061505 6.177615 46 1 0 -0.494735 6.482345 3.614609 47 1 0 -2.270519 6.502973 3.599957 48 1 0 -1.365196 7.426754 2.389984 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.904284 0.000000 3 F 8.727988 5.419688 0.000000 4 O 4.649186 4.244138 4.789878 0.000000 5 N 5.471957 3.866104 5.515224 2.843435 0.000000 6 N 5.993603 5.175561 6.092366 3.092427 1.352358 7 N 7.660718 5.274761 5.430127 4.464118 2.190567 8 N 2.553188 5.243597 7.421303 2.764444 4.375473 9 N 9.348897 12.642998 13.126141 8.980382 10.105073 10 C 7.268980 5.814259 5.996759 4.048104 2.083781 11 C 6.607364 3.970276 5.091696 3.779873 1.344171 12 C 4.096549 3.020993 5.802404 2.419194 1.447657 13 C 4.035600 2.884021 4.879442 1.404479 2.488555 14 C 2.848890 2.997882 5.891285 2.441318 3.846253 15 C 3.717588 3.808911 5.631847 2.953923 5.045623 16 C 1.733268 4.215217 7.178934 2.944296 4.279959 17 C 1.718009 6.318673 9.539271 4.985339 5.939874 18 C 2.539626 6.326785 8.790566 4.078001 5.342990 19 C 8.191647 11.531892 12.233098 7.951389 9.113958 20 C 3.986093 7.607120 9.482224 4.744760 6.035537 21 C 4.704331 8.679918 10.820018 6.054538 7.004682 22 C 6.078654 9.902154 11.610683 6.935373 7.903123 23 C 6.760661 10.171982 11.195991 6.737195 7.951031 24 C 6.292540 9.279707 9.909337 5.591367 7.112044 25 C 4.975516 7.967065 8.981299 4.462920 6.105711 26 C 5.265232 2.373889 3.622780 2.358801 2.976219 27 C 6.429393 3.622427 2.346917 2.646256 3.596743 28 C 7.599769 4.074804 1.344893 4.030508 4.596029 29 C 7.843602 3.614758 2.351566 4.944181 5.068963 30 C 6.923891 2.342254 3.608207 4.795851 4.647163 31 C 5.600011 1.354616 4.065357 3.685049 3.638057 32 H 8.069518 6.889071 6.622507 4.774404 3.125375 33 H 6.765694 3.344120 4.896782 4.260005 2.133173 34 H 4.127065 4.781774 5.735744 0.974273 3.238661 35 H 2.848845 2.275496 6.230853 3.357449 4.114765 36 H 2.453893 7.229452 10.618132 6.047889 6.865166 37 H 4.432362 8.684021 11.343053 6.555859 7.251150 38 H 6.777356 10.756477 12.649780 7.952194 8.740819 39 H 7.115008 9.724869 9.754007 5.780413 7.444073 40 H 4.914967 7.361453 7.989397 3.627668 5.630048 41 H 6.571653 4.511211 2.587079 2.247688 3.718696 42 H 8.877784 4.500893 2.596522 5.987602 6.030847 43 H 7.363254 2.555088 4.506537 5.765274 5.380654 44 H 4.131022 2.333355 6.146358 3.360546 2.075372 45 H 3.542112 3.868013 6.737214 2.709389 2.045864 46 H 4.208229 4.652177 5.517140 2.616064 5.170084 47 H 3.467094 4.384513 6.609669 3.938494 5.954711 48 H 4.613098 3.474556 4.914615 3.348211 5.237542 6 7 8 9 10 6 N 0.000000 7 N 2.261262 0.000000 8 N 4.473163 6.431893 0.000000 9 N 9.128933 11.227335 7.624331 0.000000 10 C 1.320052 1.359440 5.759533 9.917393 0.000000 11 C 2.203390 1.321521 5.649866 11.283713 2.088240 12 C 2.438230 3.602040 3.345528 9.962261 3.475025 13 C 3.300563 4.375929 2.955635 9.967406 4.273073 14 C 4.630499 5.868156 2.474338 10.036672 5.726759 15 C 5.748340 6.878617 3.182340 10.375384 6.761135 16 C 4.757032 6.436798 1.302946 8.885073 6.015889 17 C 6.083869 8.071784 2.305131 7.760302 7.401960 18 C 5.280924 7.384774 1.379645 6.862078 6.587970 19 C 8.206727 10.361035 6.482087 1.159860 9.080290 20 C 5.645568 7.873013 2.463327 5.387482 6.876386 21 C 6.530610 8.781664 3.726331 4.831216 7.723529 22 C 7.237961 9.493407 4.871045 3.508701 8.325147 23 C 7.161969 9.377404 5.079571 2.595296 8.154752 24 C 6.362393 8.529452 4.247579 3.509271 7.352886 25 C 5.553127 7.738268 2.868511 4.832035 6.673288 26 C 3.993165 4.275808 4.420613 11.308298 4.589750 27 C 4.333106 4.331615 5.187446 11.481973 4.664976 28 C 5.394871 4.861196 6.538508 12.796448 5.475853 29 C 6.088773 5.318770 7.208873 13.881506 6.153419 30 C 5.852696 5.269499 6.681971 13.747377 6.096326 31 C 4.873365 4.766621 5.351295 12.526048 5.363190 32 H 2.099295 2.151363 6.393507 9.637579 1.080836 33 H 3.231553 2.148744 6.123950 12.220033 3.147826 34 H 3.266410 5.015539 1.926264 8.129269 4.389099 35 H 5.106384 6.101046 3.316520 10.930765 6.141643 36 H 6.955638 8.969662 3.347906 7.718660 8.262882 37 H 6.896060 9.101379 4.065792 5.634874 8.114193 38 H 8.056426 10.295678 5.827859 3.491308 9.113653 39 H 6.623453 8.677599 4.887698 3.492272 7.491853 40 H 5.165299 7.235674 2.525505 5.645553 6.255965 41 H 4.125838 4.411180 4.937660 10.680952 4.472112 42 H 7.024797 6.025509 8.283582 14.883983 6.961079 43 H 6.651777 5.946881 7.440775 14.657127 6.869823 44 H 3.262637 3.968874 4.036990 10.875153 4.124944 45 H 2.522354 4.196068 2.737460 9.113484 3.756004 46 H 5.645171 6.909937 3.002271 9.651758 6.643023 47 H 6.656265 7.875370 3.486621 10.576557 7.732228 48 H 6.074683 6.860923 4.184844 11.331660 6.938755 11 12 13 14 15 11 C 0.000000 12 C 2.522696 0.000000 13 C 3.345920 1.553539 0.000000 14 C 4.760508 2.549277 1.563829 0.000000 15 C 5.839049 3.921332 2.560280 1.535510 0.000000 16 C 5.443010 2.968076 2.521211 1.506477 2.487489 17 C 7.220855 4.774982 4.810239 3.917123 4.683904 18 C 6.668228 4.355289 4.256238 3.668894 4.359688 19 C 10.329762 8.891801 8.888935 8.909427 9.277303 20 C 7.372211 5.318723 5.261207 4.931416 5.495182 21 C 8.340814 6.338604 6.491879 6.137543 6.787155 22 C 9.211579 7.410158 7.553924 7.334029 7.902638 23 C 9.215015 7.603560 7.587672 7.528151 7.942713 24 C 8.347945 6.779855 6.569718 6.589255 6.879435 25 C 7.383805 5.594671 5.322162 5.229873 5.568319 26 C 3.218173 2.512395 1.526206 2.538098 3.003520 27 C 3.605404 3.567681 2.533130 3.629283 3.682411 28 C 4.237032 4.702449 3.806419 4.778992 4.685067 29 C 4.539426 5.064339 4.351008 5.133837 5.126195 30 C 4.232434 4.383415 3.849063 4.427645 4.658835 31 C 3.575524 3.107903 2.562990 3.125102 3.625027 32 H 3.131889 4.461670 5.200861 6.636310 7.615656 33 H 1.080478 2.854932 3.538742 4.812939 5.838042 34 H 4.374453 2.655243 1.924569 2.488140 3.075999 35 H 4.872785 2.750033 2.166449 1.092113 2.154501 36 H 8.144854 5.732995 5.869263 4.953793 5.683805 37 H 8.578998 6.487919 6.781103 6.303465 7.067075 38 H 10.039228 8.262440 8.510283 8.263399 8.883028 39 H 8.601516 7.243111 6.914450 7.064521 7.216542 40 H 6.851397 5.129240 4.619290 4.608449 4.789673 41 H 3.912348 3.807746 2.725388 3.871194 3.833291 42 H 5.362907 6.108914 5.433861 6.185496 6.094066 43 H 4.887338 5.066508 4.698349 5.102216 5.371840 44 H 2.733782 1.090371 2.190346 2.807975 4.226882 45 H 3.309051 1.090315 2.180519 2.761905 4.198677 46 H 6.023265 4.220553 2.781828 2.169521 1.092031 47 H 6.795249 4.715392 3.510914 2.171528 1.092352 48 H 5.800320 4.242351 2.824843 2.173954 1.092273 16 17 18 19 20 16 C 0.000000 17 C 2.431297 0.000000 18 C 2.226558 1.365996 0.000000 19 C 7.734929 6.613692 5.702221 0.000000 20 C 3.596580 2.537518 1.474680 4.227622 0.000000 21 C 4.716937 3.034799 2.503553 3.719589 1.400240 22 C 5.972929 4.411662 3.775478 2.453543 2.420888 23 C 6.316477 5.202747 4.266793 1.435436 2.792187 24 C 5.538512 4.939350 3.764807 2.453798 2.421013 25 C 4.155892 3.756629 2.486852 3.720124 1.399853 26 C 3.866637 6.243145 5.748607 10.259024 6.749672 27 C 4.882203 7.240922 6.555027 10.498553 7.364181 28 C 6.137886 8.534792 7.909065 11.834396 8.745697 29 C 6.585758 8.991438 8.551404 12.879927 9.539366 30 C 5.874218 8.214166 7.955404 12.694263 9.080012 31 C 4.527811 6.848339 6.598281 11.451524 7.747417 32 H 6.811998 8.021275 7.118864 8.895743 7.198696 33 H 5.697778 7.609245 7.193464 11.234881 8.049735 34 H 2.453063 4.195360 3.175590 7.072142 3.772420 35 H 2.120056 4.267287 4.329117 9.790097 5.699097 36 H 3.489700 1.079779 2.208775 6.611413 2.940061 37 H 4.822884 2.753596 2.729227 4.584741 2.161124 38 H 6.859526 5.077166 4.648628 2.675348 3.403678 39 H 6.179959 5.875682 4.633384 2.675749 3.403976 40 H 3.778676 4.022996 2.686490 4.593620 2.150916 41 H 4.904107 7.143500 6.283555 9.740629 6.905648 42 H 7.650953 10.059251 9.629248 13.898575 10.611265 43 H 6.517821 8.773247 8.654935 13.586015 9.854617 44 H 3.356451 5.095878 4.951387 9.788070 6.059603 45 H 2.579498 3.930981 3.509101 8.030055 4.423423 46 H 2.771797 4.805750 4.202449 8.590749 5.102983 47 H 2.697404 4.500945 4.416720 9.468656 5.611760 48 H 3.440316 5.716393 5.412500 10.249865 6.538553 21 22 23 24 25 21 C 0.000000 22 C 1.385609 0.000000 23 C 2.407636 1.399676 0.000000 24 C 2.789211 2.426676 1.399137 0.000000 25 C 2.414366 2.789142 2.407580 1.386126 0.000000 26 C 8.005961 9.042551 8.998258 7.904972 6.702763 27 C 8.679008 9.581296 9.337877 8.132095 7.056891 28 C 10.062202 10.964591 10.698386 9.472459 8.421672 29 C 10.818414 11.820488 11.681151 10.510684 9.378398 30 C 10.293877 11.396496 11.419747 10.343378 9.121469 31 C 8.937386 10.064442 10.147875 9.122139 7.867824 32 H 7.956981 8.390548 8.114744 7.365848 6.877571 33 H 9.046940 10.005250 10.067541 9.182747 8.135302 34 H 5.091803 5.978459 5.818443 4.709369 3.526969 35 H 6.793373 8.061476 8.385763 7.534742 6.162486 36 H 2.942655 4.262009 5.272415 5.281486 4.281284 37 H 1.084397 2.133405 3.385686 3.873373 3.401950 38 H 2.146857 1.083858 2.157556 3.408449 3.872975 39 H 3.873180 3.408555 2.157001 1.083977 2.147642 40 H 3.395655 3.872692 3.390759 2.142453 1.083567 41 H 8.239160 9.026520 8.651167 7.392646 6.419280 42 H 11.896414 12.887340 12.719995 11.529882 10.419526 43 H 11.021485 12.176275 12.282878 11.252845 9.998197 44 H 6.996934 8.149260 8.469620 7.717701 6.493532 45 H 5.341754 6.429194 6.724759 6.024382 4.851619 46 H 6.461700 7.448897 7.319337 6.159689 4.928183 47 H 6.817052 7.974678 8.117635 7.145177 5.828789 48 H 7.844152 8.946334 8.938238 7.824867 6.542759 26 27 28 29 30 26 C 0.000000 27 C 1.393747 0.000000 28 C 2.405783 1.385301 0.000000 29 C 2.825204 2.428898 1.384947 0.000000 30 C 2.443013 2.785964 2.380730 1.390395 0.000000 31 C 1.394880 2.378964 2.720501 2.394071 1.384314 32 H 5.559897 5.492783 6.270296 7.037824 7.091347 33 H 3.049513 3.542954 3.917707 3.899411 3.445830 34 H 3.196776 3.609107 4.993443 5.876963 5.634942 35 H 2.758453 4.040187 4.998742 5.055803 4.099558 36 H 7.296799 8.316117 9.604954 10.031238 9.209490 37 H 8.304623 9.118382 10.487201 11.129037 10.480170 38 H 10.013866 10.597423 11.981598 12.807366 12.337655 39 H 8.132051 8.174742 9.462052 10.593075 10.567391 40 H 5.898351 6.137690 7.480738 8.486357 8.320443 41 H 2.146036 1.081636 2.145989 3.402896 3.867493 42 H 3.908184 3.404869 2.147689 1.083161 2.162230 43 H 3.410116 3.868858 3.377268 2.162210 1.083386 44 H 2.752625 3.992799 4.928344 4.987640 4.059010 45 H 3.461348 4.469078 5.689993 6.121609 5.430978 46 H 3.332402 3.678493 4.770715 5.476117 5.248248 47 H 4.010181 4.743093 5.666828 5.989986 5.425488 48 H 2.668737 3.205993 3.956781 4.270952 3.875538 31 32 33 34 35 31 C 0.000000 32 H 6.400064 0.000000 33 H 2.983811 4.162708 0.000000 34 H 4.434794 5.024913 4.939462 0.000000 35 H 2.823887 7.125582 4.718015 3.490968 0.000000 36 H 7.846008 8.835379 8.538130 5.235587 5.212359 37 H 9.101513 8.414791 9.218656 5.622275 6.806249 38 H 10.990963 9.137028 10.837005 6.999169 8.928233 39 H 9.422624 7.413692 9.462876 4.996005 8.072253 40 H 7.124812 6.524625 7.563049 2.752444 5.623914 41 H 3.367022 5.154567 4.125861 3.169494 4.522672 42 H 3.386802 7.796261 4.661410 6.930373 6.063100 43 H 2.135600 7.883959 3.961835 6.556519 4.572253 44 H 2.821664 5.160997 2.696358 3.633668 2.562684 45 H 4.113859 4.605280 3.796774 2.539815 3.070254 46 H 4.258909 7.389739 6.179930 2.648081 3.061414 47 H 4.432634 8.586389 6.758105 3.889221 2.512490 48 H 3.076664 7.833329 5.640540 3.743020 2.474005 36 37 38 39 40 36 H 0.000000 37 H 2.336645 0.000000 38 H 4.726942 2.457390 0.000000 39 H 6.291838 4.957308 4.303428 0.000000 40 H 4.747446 4.298067 4.956533 2.472126 0.000000 41 H 8.219236 8.790039 10.064958 7.332808 5.455379 42 H 11.095169 12.212107 13.878725 11.571504 9.507782 43 H 9.719526 11.124083 13.085669 11.529250 9.238690 44 H 5.985989 7.000315 8.945444 8.242394 6.075993 45 H 4.836512 5.447434 7.241190 6.598939 4.561329 46 H 5.816594 6.899153 8.475826 6.380973 4.040857 47 H 5.392890 7.007418 8.908484 7.556223 5.158000 48 H 6.714196 8.125825 9.936821 8.085938 5.700353 41 42 43 44 45 41 H 0.000000 42 H 4.287884 0.000000 43 H 4.950471 2.518502 0.000000 44 H 4.475589 5.984585 4.538826 0.000000 45 H 4.538410 7.176770 6.087548 1.771962 0.000000 46 H 3.518169 6.435992 6.082654 4.762142 4.411380 47 H 4.912017 6.909450 6.005879 4.906931 4.853029 48 H 3.564066 5.172196 4.573687 4.424109 4.756239 46 47 48 46 H 0.000000 47 H 1.775964 0.000000 48 H 1.774632 1.771162 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2319134 0.0729744 0.0655462 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.4829922149 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4405355500 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-13308.chk" B after Tr= 0.000215 -0.000018 0.000000 Rot= 1.000000 0.000000 0.000002 -0.000005 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40494828. Iteration 1 A*A^-1 deviation from unit magnitude is 8.88D-15 for 3666. Iteration 1 A*A^-1 deviation from orthogonality is 2.73D-15 for 3246 386. Iteration 1 A^-1*A deviation from unit magnitude is 8.66D-15 for 3666. Iteration 1 A^-1*A deviation from orthogonality is 2.03D-15 for 3288 3003. Error on total polarization charges = 0.01037 SCF Done: E(RwB97XD) = -1794.99735037 A.U. after 5 cycles NFock= 5 Conv=0.85D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000004176 -0.000000312 0.000001413 2 9 0.000001013 0.000002012 0.000003668 3 9 -0.000006492 0.000000994 0.000002445 4 8 -0.000001727 -0.000003871 0.000003568 5 7 0.000005424 0.000000211 0.000004930 6 7 0.000002741 -0.000004516 -0.000000874 7 7 -0.000005092 -0.000006874 -0.000000258 8 7 0.000007160 -0.000000435 -0.000001419 9 7 -0.000003739 -0.000002386 -0.000004625 10 6 0.000002871 0.000001465 0.000000207 11 6 0.000006838 0.000006946 -0.000006427 12 6 -0.000001666 0.000008273 0.000002277 13 6 0.000007466 -0.000012943 0.000004315 14 6 0.000002021 0.000002655 0.000004423 15 6 -0.000004212 0.000001749 -0.000003618 16 6 -0.000007668 0.000006418 0.000001614 17 6 0.000002079 0.000000393 0.000007283 18 6 -0.000007645 0.000001661 0.000002250 19 6 0.000005180 -0.000003180 0.000001424 20 6 -0.000002873 -0.000001156 -0.000002057 21 6 0.000001135 0.000003205 0.000010985 22 6 -0.000011848 0.000002302 -0.000000031 23 6 0.000001655 -0.000002573 -0.000004724 24 6 0.000000117 0.000001716 -0.000008907 25 6 0.000005828 -0.000008959 -0.000003032 26 6 0.000000695 0.000004495 0.000000074 27 6 0.000000347 -0.000002295 0.000000735 28 6 0.000005331 -0.000001934 -0.000008331 29 6 -0.000002229 0.000003342 0.000001448 30 6 -0.000000282 0.000001808 0.000002421 31 6 -0.000001003 -0.000001086 -0.000005936 32 1 0.000002124 -0.000002229 0.000000054 33 1 0.000001711 0.000000456 0.000002002 34 1 -0.000002780 0.000002531 -0.000006095 35 1 -0.000002504 -0.000000695 0.000001700 36 1 0.000000357 0.000001300 0.000001545 37 1 0.000000141 0.000000026 0.000001188 38 1 -0.000001612 -0.000000654 0.000001755 39 1 0.000001253 -0.000003130 -0.000004585 40 1 0.000001980 -0.000000394 -0.000001610 41 1 -0.000002391 0.000000107 -0.000001019 42 1 -0.000001506 0.000000556 0.000000224 43 1 0.000000036 0.000001902 0.000000516 44 1 0.000001351 -0.000000923 0.000001163 45 1 -0.000000892 -0.000000919 -0.000000581 46 1 -0.000001032 0.000001795 0.000001477 47 1 0.000000120 0.000003219 0.000000347 48 1 -0.000001959 -0.000000073 -0.000003326 ------------------------------------------------------------------- Cartesian Forces: Max 0.000012943 RMS 0.000003787 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000012553 RMS 0.000002601 Search for a local minimum. Step number 38 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 DE= 3.78D-09 DEPred=-1.38D-10 R=-2.73D+01 Trust test=-2.73D+01 RLast= 5.97D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 0 -1 -1 0 0 -1 0 -1 0 0 0 -1 0 0 0 ITU= -1 0 0 0 0 0 0 -1 0 1 -1 1 1 1 0 -1 0 0 Eigenvalues --- 0.00000 0.00246 0.00291 0.00404 0.00597 Eigenvalues --- 0.00749 0.00767 0.00968 0.01299 0.01632 Eigenvalues --- 0.01735 0.01842 0.01942 0.02053 0.02112 Eigenvalues --- 0.02149 0.02154 0.02174 0.02189 0.02206 Eigenvalues --- 0.02215 0.02239 0.02244 0.02248 0.02259 Eigenvalues --- 0.02264 0.02289 0.02316 0.02333 0.02374 Eigenvalues --- 0.02506 0.02987 0.03331 0.04286 0.04319 Eigenvalues --- 0.04840 0.04880 0.05183 0.05334 0.05466 Eigenvalues --- 0.05623 0.06023 0.06532 0.06687 0.07000 Eigenvalues --- 0.07834 0.08397 0.08589 0.09345 0.11413 Eigenvalues --- 0.13396 0.14763 0.15233 0.15663 0.15891 Eigenvalues --- 0.15984 0.15999 0.16003 0.16006 0.16015 Eigenvalues --- 0.16025 0.16037 0.16107 0.17583 0.17846 Eigenvalues --- 0.18732 0.19376 0.20540 0.21297 0.21966 Eigenvalues --- 0.22579 0.22632 0.23096 0.23635 0.23811 Eigenvalues --- 0.24084 0.24365 0.24698 0.24807 0.24953 Eigenvalues --- 0.25141 0.25684 0.25949 0.26250 0.26434 Eigenvalues --- 0.28867 0.29147 0.29402 0.30421 0.31894 Eigenvalues --- 0.32747 0.33267 0.34483 0.34527 0.34634 Eigenvalues --- 0.34676 0.34771 0.35191 0.35414 0.35468 Eigenvalues --- 0.35501 0.35540 0.35557 0.35583 0.35827 Eigenvalues --- 0.35874 0.35983 0.36110 0.36643 0.37191 Eigenvalues --- 0.38364 0.39826 0.40119 0.42032 0.42536 Eigenvalues --- 0.42775 0.43826 0.45566 0.45877 0.46101 Eigenvalues --- 0.46632 0.46887 0.47201 0.47325 0.47866 Eigenvalues --- 0.48082 0.48903 0.49718 0.51124 0.51598 Eigenvalues --- 0.52590 0.53487 0.53976 0.55489 0.59754 Eigenvalues --- 0.63355 0.65648 1.27267 Eigenvalue 1 is 3.63D-09 Eigenvector: D73 D65 D74 D63 D67 1 -0.29657 0.29293 -0.29161 0.28643 0.27967 D75 D76 D66 D64 D68 1 -0.27645 -0.27149 0.26819 0.26169 0.25493 En-DIIS/RFO-DIIS IScMMF= 0 using points: 38 37 36 35 34 RFO step: Lambda=-3.06390486D-09. DidBck=T Rises=F RFO-DIIS coefs: 0.01899 0.76534 0.66459 0.04578 -0.49470 Iteration 1 RMS(Cart)= 0.00014557 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 3.27540 0.00000 -0.00001 0.00000 -0.00001 3.27539 R2 3.24657 0.00000 0.00001 0.00000 0.00001 3.24657 R3 2.55985 0.00000 0.00001 0.00000 0.00001 2.55986 R4 2.54148 -0.00001 -0.00002 0.00000 -0.00002 2.54146 R5 2.65408 0.00000 -0.00002 0.00000 -0.00001 2.65407 R6 1.84111 -0.00001 -0.00001 -0.00001 -0.00002 1.84109 R7 2.55559 0.00000 0.00000 0.00000 0.00000 2.55559 R8 2.54012 0.00001 0.00001 0.00000 0.00002 2.54013 R9 2.73568 0.00000 0.00000 0.00000 0.00000 2.73568 R10 2.49454 0.00000 0.00000 0.00000 0.00000 2.49454 R11 2.56897 0.00000 0.00000 0.00000 0.00000 2.56897 R12 2.49731 -0.00001 -0.00001 0.00000 -0.00002 2.49729 R13 2.46221 0.00000 0.00001 0.00000 0.00001 2.46222 R14 2.60715 0.00000 0.00001 0.00000 0.00001 2.60716 R15 2.19182 0.00000 0.00000 0.00000 -0.00001 2.19181 R16 2.04248 0.00000 0.00000 0.00000 0.00000 2.04249 R17 2.04181 0.00000 0.00000 0.00000 0.00000 2.04181 R18 2.93576 0.00001 0.00003 0.00000 0.00003 2.93579 R19 2.06050 0.00000 -0.00001 0.00000 0.00000 2.06050 R20 2.06040 0.00000 0.00000 0.00000 0.00000 2.06040 R21 2.95521 0.00000 0.00001 0.00000 0.00001 2.95522 R22 2.88411 0.00001 0.00002 0.00000 0.00002 2.88413 R23 2.90169 0.00000 0.00001 0.00000 0.00001 2.90171 R24 2.84683 0.00000 0.00001 0.00000 0.00000 2.84683 R25 2.06379 0.00000 0.00000 0.00000 0.00000 2.06380 R26 2.06364 0.00000 0.00000 0.00000 0.00000 2.06364 R27 2.06425 0.00000 -0.00001 0.00000 -0.00001 2.06424 R28 2.06410 0.00000 0.00001 0.00000 0.00001 2.06411 R29 2.58136 0.00000 -0.00001 0.00000 -0.00001 2.58135 R30 2.04049 0.00000 0.00000 0.00000 0.00000 2.04049 R31 2.78674 0.00000 -0.00001 0.00000 -0.00001 2.78673 R32 2.71258 0.00000 0.00000 0.00001 0.00001 2.71259 R33 2.64607 0.00001 0.00002 0.00000 0.00001 2.64609 R34 2.64534 0.00001 0.00002 0.00000 0.00001 2.64535 R35 2.61842 -0.00001 -0.00001 0.00000 -0.00002 2.61841 R36 2.04921 0.00000 0.00000 0.00000 0.00000 2.04922 R37 2.64500 0.00001 0.00002 0.00000 0.00002 2.64503 R38 2.04820 0.00000 0.00001 0.00000 0.00001 2.04820 R39 2.64399 0.00001 0.00001 0.00000 0.00001 2.64400 R40 2.61940 -0.00001 -0.00001 0.00000 -0.00001 2.61939 R41 2.04842 0.00000 0.00001 0.00000 0.00001 2.04843 R42 2.04765 0.00000 0.00000 0.00000 0.00000 2.04765 R43 2.63380 0.00000 0.00000 0.00000 0.00000 2.63380 R44 2.63594 0.00000 0.00000 0.00000 0.00000 2.63595 R45 2.61784 0.00001 0.00001 0.00000 0.00001 2.61785 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61717 0.00000 0.00000 0.00000 0.00000 2.61717 R48 2.62747 0.00000 0.00000 0.00000 0.00000 2.62747 R49 2.04688 0.00000 0.00000 0.00000 0.00000 2.04688 R50 2.61597 0.00000 -0.00001 0.00000 -0.00001 2.61597 R51 2.04730 0.00000 0.00000 0.00000 0.00000 2.04730 A1 1.56331 0.00000 0.00001 0.00000 0.00001 1.56332 A2 1.86066 -0.00001 -0.00002 0.00001 -0.00001 1.86065 A3 1.91279 0.00000 0.00000 0.00000 0.00000 1.91280 A4 2.11297 0.00000 0.00001 -0.00001 0.00001 2.11297 A5 2.25555 0.00000 -0.00001 0.00000 -0.00001 2.25554 A6 1.78838 0.00000 0.00000 0.00000 -0.00001 1.78837 A7 1.78571 0.00000 0.00001 0.00000 0.00001 1.78572 A8 1.95768 0.00000 -0.00001 0.00000 -0.00001 1.95767 A9 2.00894 0.00000 0.00000 0.00000 0.00000 2.00894 A10 2.12277 0.00000 0.00000 0.00000 0.00000 2.12277 A11 2.15145 0.00000 0.00001 0.00000 0.00000 2.15146 A12 1.92895 0.00000 -0.00001 0.00000 -0.00001 1.92894 A13 2.14437 0.00000 0.00000 0.00000 0.00000 2.14437 A14 2.20984 0.00000 0.00001 0.00000 0.00001 2.20985 A15 1.95447 0.00001 0.00003 0.00001 0.00004 1.95450 A16 1.90065 0.00000 0.00000 -0.00001 -0.00001 1.90064 A17 1.86026 0.00000 0.00002 0.00000 0.00002 1.86027 A18 1.93135 0.00000 -0.00002 0.00000 -0.00002 1.93133 A19 1.91789 0.00000 -0.00002 -0.00001 -0.00003 1.91787 A20 1.89710 0.00000 -0.00001 0.00001 0.00000 1.89710 A21 1.91351 0.00000 0.00002 0.00000 0.00003 1.91354 A22 1.92945 0.00000 0.00000 0.00000 0.00000 1.92945 A23 1.86962 0.00000 0.00002 0.00000 0.00002 1.86964 A24 1.91503 0.00000 -0.00002 -0.00001 -0.00003 1.91500 A25 1.90810 0.00000 -0.00001 0.00001 0.00000 1.90810 A26 1.92756 0.00000 -0.00002 0.00000 -0.00002 1.92754 A27 1.94415 0.00000 -0.00003 0.00000 -0.00003 1.94412 A28 1.92664 0.00000 -0.00001 0.00000 -0.00001 1.92663 A29 1.88487 0.00000 0.00003 0.00000 0.00003 1.88489 A30 1.91481 0.00001 0.00003 0.00000 0.00003 1.91484 A31 1.90224 0.00000 -0.00001 0.00000 -0.00001 1.90223 A32 1.88996 0.00000 -0.00001 0.00000 -0.00001 1.88995 A33 1.92287 0.00000 -0.00002 0.00000 -0.00003 1.92285 A34 1.92531 0.00000 0.00000 0.00000 0.00000 1.92531 A35 1.92875 0.00000 0.00002 0.00001 0.00003 1.92878 A36 1.89867 0.00000 0.00000 0.00000 0.00000 1.89867 A37 1.89667 0.00000 0.00000 0.00000 0.00000 1.89667 A38 1.89083 0.00000 0.00000 0.00000 0.00000 1.89083 A39 1.98478 0.00000 0.00000 0.00000 0.00000 1.98478 A40 2.14635 0.00000 0.00003 0.00000 0.00003 2.14638 A41 2.15196 0.00000 -0.00003 0.00000 -0.00002 2.15194 A42 1.92597 0.00000 -0.00002 0.00000 -0.00001 1.92595 A43 2.10973 0.00000 0.00001 0.00000 0.00000 2.10973 A44 2.24727 0.00000 0.00001 0.00000 0.00001 2.24729 A45 1.99293 0.00001 0.00002 0.00000 0.00002 1.99294 A46 2.08177 0.00000 -0.00001 0.00000 -0.00002 2.08175 A47 2.20844 0.00000 0.00000 0.00000 0.00000 2.20844 A48 2.11338 0.00000 -0.00001 0.00000 -0.00001 2.11336 A49 2.09044 0.00000 -0.00001 0.00000 -0.00001 2.09043 A50 2.07937 0.00001 0.00002 0.00000 0.00002 2.07939 A51 2.10632 0.00000 -0.00001 0.00000 -0.00001 2.10631 A52 2.10028 0.00000 0.00001 0.00000 0.00001 2.10029 A53 2.07644 0.00000 0.00001 0.00000 0.00001 2.07645 A54 2.08795 0.00000 -0.00001 0.00000 -0.00001 2.08794 A55 2.09922 0.00000 0.00000 0.00000 0.00000 2.09922 A56 2.09598 0.00000 0.00001 0.00000 0.00001 2.09599 A57 2.09186 0.00000 -0.00001 0.00000 -0.00001 2.09185 A58 2.09287 0.00000 -0.00001 0.00000 -0.00001 2.09286 A59 2.09845 0.00000 0.00002 0.00000 0.00002 2.09847 A60 2.08790 0.00000 -0.00001 0.00000 -0.00001 2.08789 A61 2.09570 0.00000 0.00002 0.00000 0.00001 2.09571 A62 2.09958 0.00000 0.00000 0.00000 0.00000 2.09958 A63 2.10634 0.00000 -0.00001 0.00000 -0.00001 2.10633 A64 2.08525 0.00000 0.00002 0.00000 0.00001 2.08526 A65 2.09158 0.00000 -0.00001 0.00000 -0.00001 2.09158 A66 2.09922 0.00001 0.00002 0.00000 0.00002 2.09924 A67 2.13977 -0.00001 -0.00001 0.00000 -0.00001 2.13975 A68 2.04378 0.00000 -0.00001 0.00000 0.00000 2.04377 A69 2.09303 0.00000 0.00000 0.00000 0.00000 2.09303 A70 2.08884 0.00000 0.00000 0.00000 0.00000 2.08884 A71 2.10130 0.00000 0.00000 0.00000 0.00000 2.10130 A72 2.06890 0.00000 0.00000 0.00000 0.00000 2.06891 A73 2.07603 0.00000 0.00000 0.00000 0.00000 2.07603 A74 2.13825 0.00000 -0.00001 0.00000 -0.00001 2.13824 A75 2.06200 0.00000 0.00000 0.00000 0.00000 2.06201 A76 2.10255 0.00000 0.00000 0.00000 0.00000 2.10255 A77 2.11863 0.00000 0.00000 0.00000 0.00000 2.11863 A78 2.08164 0.00000 0.00000 0.00000 0.00000 2.08163 A79 2.11828 0.00000 0.00000 0.00000 0.00000 2.11828 A80 2.08326 0.00000 0.00001 0.00000 0.00001 2.08327 A81 2.08378 0.00000 -0.00001 0.00000 -0.00001 2.08377 A82 2.05169 0.00000 0.00000 0.00000 0.00000 2.05169 A83 2.14767 0.00000 0.00001 0.00000 0.00001 2.14768 A84 3.14150 0.00000 0.00000 0.00000 0.00000 3.14150 A85 3.14186 0.00000 0.00003 -0.00001 0.00003 3.14189 D1 0.00025 0.00000 0.00001 0.00000 0.00000 0.00025 D2 3.12759 0.00000 0.00003 0.00000 0.00003 3.12762 D3 0.00808 0.00000 -0.00001 0.00000 -0.00001 0.00807 D4 -3.11310 0.00000 0.00001 0.00000 0.00001 -3.11309 D5 1.26430 0.00000 0.00005 -0.00004 0.00001 1.26431 D6 -0.84915 0.00000 0.00006 -0.00003 0.00003 -0.84912 D7 -2.95019 0.00000 0.00007 -0.00002 0.00004 -2.95015 D8 0.00507 0.00000 0.00001 0.00001 0.00002 0.00509 D9 3.08660 0.00000 0.00006 -0.00004 0.00002 3.08662 D10 -0.00609 0.00000 -0.00001 0.00000 -0.00001 -0.00610 D11 -3.14019 0.00000 0.00003 0.00001 0.00004 -3.14015 D12 -3.08125 0.00000 -0.00006 0.00005 -0.00001 -3.08126 D13 0.06783 0.00000 -0.00003 0.00006 0.00004 0.06787 D14 -1.58277 0.00000 0.00011 -0.00002 0.00009 -1.58268 D15 2.55878 0.00000 0.00012 -0.00003 0.00009 2.55888 D16 0.51508 0.00000 0.00012 -0.00003 0.00009 0.51517 D17 1.48576 0.00000 0.00017 -0.00008 0.00009 1.48584 D18 -0.65588 0.00000 0.00018 -0.00008 0.00009 -0.65578 D19 -2.69958 0.00000 0.00017 -0.00008 0.00009 -2.69949 D20 -0.00260 0.00000 -0.00002 -0.00001 -0.00002 -0.00263 D21 3.13201 0.00000 -0.00002 -0.00001 -0.00003 3.13198 D22 -0.00087 0.00000 0.00001 0.00000 0.00002 -0.00086 D23 -3.13536 0.00000 0.00001 0.00001 0.00002 -3.13534 D24 0.00413 0.00000 0.00000 0.00000 0.00000 0.00413 D25 3.13788 0.00000 -0.00004 -0.00002 -0.00005 3.13783 D26 -0.00852 0.00000 0.00000 0.00001 0.00001 -0.00852 D27 -3.13581 0.00000 -0.00002 0.00001 -0.00002 -3.13583 D28 0.01516 0.00000 -0.00001 -0.00001 -0.00002 0.01514 D29 -3.13629 0.00000 -0.00001 -0.00002 -0.00003 -3.13631 D30 0.95260 0.00000 0.00005 -0.00002 0.00003 0.95263 D31 3.07474 0.00000 0.00005 -0.00002 0.00003 3.07477 D32 -1.09210 0.00000 0.00002 -0.00003 -0.00001 -1.09211 D33 3.07670 0.00000 0.00006 -0.00002 0.00004 3.07673 D34 -1.08435 0.00000 0.00006 -0.00002 0.00003 -1.08432 D35 1.03200 0.00000 0.00002 -0.00003 -0.00001 1.03199 D36 -1.11130 0.00000 0.00002 -0.00002 0.00000 -1.11130 D37 1.01084 0.00000 0.00002 -0.00002 0.00000 1.01084 D38 3.12718 0.00000 -0.00001 -0.00003 -0.00004 3.12715 D39 -1.04234 0.00000 0.00004 0.00000 0.00004 -1.04229 D40 1.08944 0.00000 0.00005 0.00000 0.00005 1.08950 D41 -3.13062 0.00000 0.00005 0.00000 0.00005 -3.13057 D42 3.12829 0.00000 0.00003 0.00000 0.00003 3.12832 D43 -1.02311 0.00000 0.00004 0.00000 0.00004 -1.02308 D44 1.04001 0.00000 0.00004 0.00000 0.00004 1.04005 D45 1.02370 0.00000 0.00006 0.00000 0.00006 1.02375 D46 -3.12771 0.00000 0.00007 0.00000 0.00007 -3.12764 D47 -1.06458 0.00000 0.00007 0.00000 0.00006 -1.06452 D48 -0.02888 0.00000 0.00007 0.00002 0.00009 -0.02879 D49 -3.13850 0.00000 0.00000 0.00001 0.00001 -3.13849 D50 2.04333 0.00000 0.00011 0.00003 0.00013 2.04346 D51 -1.06630 0.00000 0.00004 0.00002 0.00006 -1.06624 D52 -2.13112 0.00000 0.00007 0.00002 0.00009 -2.13104 D53 1.04244 0.00000 0.00000 0.00001 0.00001 1.04245 D54 1.00706 0.00000 -0.00002 -0.00001 -0.00003 1.00703 D55 3.10355 0.00000 -0.00003 -0.00001 -0.00004 3.10350 D56 -1.08915 0.00000 -0.00001 -0.00001 -0.00002 -1.08917 D57 -1.13154 0.00000 -0.00001 -0.00001 -0.00001 -1.13155 D58 0.96495 0.00000 -0.00002 -0.00001 -0.00003 0.96491 D59 3.05544 0.00000 -0.00001 -0.00001 -0.00001 3.05543 D60 3.08501 0.00000 0.00000 -0.00001 -0.00001 3.08500 D61 -1.10169 0.00000 -0.00002 -0.00001 -0.00003 -1.10172 D62 0.98881 0.00000 0.00000 -0.00001 -0.00001 0.98880 D63 2.36977 0.00000 -0.00009 -0.00006 -0.00015 2.36962 D64 -0.78743 0.00000 -0.00006 -0.00006 -0.00012 -0.78755 D65 -1.76445 0.00000 -0.00011 -0.00006 -0.00017 -1.76463 D66 1.36153 0.00000 -0.00009 -0.00006 -0.00014 1.36139 D67 0.30977 0.00000 -0.00012 -0.00006 -0.00017 0.30960 D68 -2.84743 0.00000 -0.00009 -0.00005 -0.00014 -2.84758 D69 -0.01468 0.00000 0.00002 0.00000 0.00002 -0.01466 D70 3.13762 0.00000 0.00002 0.00001 0.00003 3.13765 D71 3.10445 0.00000 0.00000 0.00000 0.00000 3.10445 D72 -0.02644 0.00000 0.00000 0.00001 0.00001 -0.02644 D73 2.83194 0.00000 0.00003 0.00008 0.00010 2.83204 D74 -0.30746 0.00000 0.00004 0.00008 0.00012 -0.30734 D75 -0.32085 0.00000 0.00003 0.00007 0.00009 -0.32075 D76 2.82294 0.00000 0.00004 0.00007 0.00011 2.82306 D77 3.13261 0.00000 -0.00002 -0.00001 -0.00003 3.13258 D78 -0.02757 0.00000 0.00002 0.00000 0.00002 -0.02754 D79 -0.01117 0.00000 -0.00004 -0.00001 -0.00004 -0.01121 D80 3.11184 0.00000 0.00000 0.00000 0.00000 3.11185 D81 -3.13620 0.00000 -0.00003 0.00000 -0.00003 -3.13623 D82 -0.00117 0.00000 0.00003 0.00001 0.00004 -0.00114 D83 0.00755 0.00000 -0.00001 0.00000 -0.00002 0.00753 D84 -3.14061 0.00000 0.00004 0.00001 0.00006 -3.14056 D85 0.00722 0.00000 0.00005 0.00001 0.00006 0.00729 D86 3.13917 0.00000 0.00004 0.00001 0.00005 3.13921 D87 -3.11604 0.00000 0.00001 0.00000 0.00002 -3.11602 D88 0.01591 0.00000 0.00000 0.00000 0.00000 0.01590 D89 3.13799 0.00000 -0.00001 0.00000 -0.00002 3.13797 D90 0.00042 0.00000 -0.00002 0.00000 -0.00002 0.00040 D91 0.00603 0.00000 0.00000 0.00000 0.00000 0.00603 D92 -3.13154 0.00000 -0.00001 0.00000 -0.00001 -3.13155 D93 -3.14155 0.00000 -0.00004 -0.00001 -0.00004 3.14159 D94 0.00319 0.00000 -0.00002 0.00000 -0.00002 0.00317 D95 -0.00399 0.00000 -0.00003 -0.00001 -0.00004 -0.00402 D96 3.14075 0.00000 -0.00001 0.00000 -0.00001 3.14074 D97 -0.00006 0.00000 0.00004 0.00001 0.00006 0.00000 D98 -3.13506 0.00000 -0.00001 0.00000 -0.00002 -3.13508 D99 3.13838 0.00000 0.00002 0.00001 0.00003 3.13841 D100 0.00338 0.00000 -0.00003 -0.00001 -0.00004 0.00334 D101 -3.10961 0.00000 -0.00004 0.00000 -0.00005 -3.10966 D102 0.02723 0.00000 -0.00003 -0.00001 -0.00004 0.02719 D103 0.00173 0.00000 0.00002 0.00000 0.00002 0.00176 D104 3.13858 0.00000 0.00003 0.00000 0.00003 3.13861 D105 -0.02221 0.00000 0.00006 0.00000 0.00006 -0.02215 D106 3.10869 0.00000 0.00003 0.00000 0.00003 3.10872 D107 -3.13279 0.00000 -0.00001 -0.00001 -0.00002 -3.13281 D108 -0.00189 0.00000 -0.00004 0.00000 -0.00005 -0.00194 D109 3.13917 0.00000 0.00000 0.00000 0.00000 3.13917 D110 -0.00044 0.00000 0.00001 0.00000 0.00001 -0.00043 D111 0.00236 0.00000 -0.00001 0.00001 0.00000 0.00236 D112 -3.13725 0.00000 0.00000 0.00000 0.00000 -3.13724 D113 -3.14041 0.00000 -0.00001 -0.00001 -0.00002 -3.14043 D114 0.00062 0.00000 0.00001 0.00000 0.00001 0.00062 D115 -0.00081 0.00000 -0.00002 0.00000 -0.00002 -0.00083 D116 3.14022 0.00000 0.00000 0.00000 0.00000 3.14022 D117 0.00068 0.00000 0.00000 0.00000 0.00000 0.00069 D118 3.14114 0.00000 0.00001 0.00001 0.00002 3.14116 D119 -3.14034 0.00000 -0.00002 0.00000 -0.00002 -3.14036 D120 0.00012 0.00000 -0.00001 0.00000 -0.00001 0.00012 D121 3.13177 0.00000 0.00000 0.00001 0.00000 3.13177 D122 0.00068 0.00000 0.00003 0.00000 0.00003 0.00072 D123 -0.00872 0.00000 -0.00002 0.00000 -0.00001 -0.00873 D124 -3.13980 0.00000 0.00002 0.00000 0.00002 -3.13978 Item Value Threshold Converged? Maximum Force 0.000013 0.000002 NO RMS Force 0.000003 0.000001 NO Maximum Displacement 0.000722 0.000006 NO RMS Displacement 0.000146 0.000004 NO Predicted change in Energy=-3.948636D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992867 7.927792 6.677276 2 9 0 -2.007031 10.812325 2.835632 3 9 0 2.412017 9.469403 -0.000129 4 8 0 1.073001 8.393478 4.471224 5 7 0 1.117219 11.169753 5.084445 6 7 0 2.151706 10.906636 5.914795 7 7 0 2.699658 12.550850 4.462342 8 7 0 -0.511372 7.358197 6.486237 9 7 0 3.789775 4.281764 11.978556 10 6 0 3.071471 11.759379 5.503210 11 6 0 1.464077 12.145312 4.227244 12 6 0 -0.104907 10.396179 5.145295 13 6 0 -0.064478 9.169049 4.193430 14 6 0 -1.365181 8.319459 4.372171 15 6 0 -1.373730 7.104240 3.433565 16 6 0 -1.499360 7.859344 5.800375 17 6 0 -2.209237 7.235746 8.040568 18 6 0 -0.890932 7.007136 7.765348 19 6 0 2.997837 4.744142 11.268409 20 6 0 0.109690 6.428975 8.681401 21 6 0 -0.108402 6.398397 10.064223 22 6 0 0.832807 5.843516 10.916350 23 6 0 2.017505 5.316107 10.389606 24 6 0 2.251290 5.348921 9.010524 25 6 0 1.300613 5.902619 8.167338 26 6 0 0.062457 9.652386 2.751346 27 6 0 1.187979 9.325450 1.997126 28 6 0 1.313246 9.799649 0.701548 29 6 0 0.352922 10.600221 0.105777 30 6 0 -0.775616 10.932540 0.846833 31 6 0 -0.899275 10.457731 2.141274 32 1 0 4.042532 11.816729 5.974335 33 1 0 0.794635 12.524682 3.468722 34 1 0 0.904721 7.946601 5.320444 35 1 0 -2.219788 8.957041 4.135846 36 1 0 -2.757752 7.022159 8.945793 37 1 0 -1.011584 6.825500 10.485846 38 1 0 0.658208 5.825311 11.985902 39 1 0 3.170016 4.940451 8.605419 40 1 0 1.475448 5.924341 7.098188 41 1 0 1.961297 8.705444 2.430143 42 1 0 0.485417 10.953736 -0.909462 43 1 0 -1.558950 11.555800 0.432512 44 1 0 -0.946238 11.045195 4.900661 45 1 0 -0.210320 10.061481 6.177601 46 1 0 -0.494542 6.482345 3.614698 47 1 0 -2.270324 6.502868 3.599989 48 1 0 -1.365020 7.426629 2.389985 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.904145 0.000000 3 F 8.727949 5.419683 0.000000 4 O 4.649173 4.244122 4.789946 0.000000 5 N 5.471767 3.865987 5.515486 2.843536 0.000000 6 N 5.993457 5.175445 6.092596 3.092485 1.352359 7 N 7.660512 5.274616 5.430626 4.464284 2.190560 8 N 2.553185 5.243559 7.421343 2.764474 4.375533 9 N 9.348868 12.642952 13.126261 8.980372 10.105232 10 C 7.268817 5.814126 5.997133 4.048230 2.083776 11 C 6.607155 3.970143 5.092127 3.780043 1.344180 12 C 4.096366 3.020894 5.802518 2.419225 1.447658 13 C 4.035552 2.884004 4.879465 1.404471 2.488600 14 C 2.848908 2.997883 5.891231 2.441315 3.846273 15 C 3.717728 3.809000 5.631708 2.953872 5.045654 16 C 1.733264 4.215154 7.178928 2.944314 4.279936 17 C 1.718012 6.318557 9.539288 4.985342 5.939729 18 C 2.539613 6.326708 8.790612 4.078017 5.342967 19 C 8.191621 11.531837 12.233202 7.951375 9.114089 20 C 3.986080 7.607055 9.482293 4.744769 6.035577 21 C 4.704316 8.679866 10.820110 6.054560 7.004726 22 C 6.078629 9.902108 11.610791 6.935390 7.903215 23 C 6.760630 10.171913 11.196075 6.737176 7.951127 24 C 6.292519 9.279621 9.909393 5.591327 7.112123 25 C 4.975498 7.966982 8.981352 4.462896 6.105781 26 C 5.265184 2.373888 3.622779 2.358819 2.976285 27 C 6.429365 3.622427 2.346917 2.646310 3.596943 28 C 7.599723 4.074809 1.344883 4.030570 4.596237 29 C 7.843519 3.614758 2.351561 4.944225 5.069088 30 C 6.923784 2.342254 3.608201 4.795877 4.647198 31 C 5.599914 1.354619 4.065348 3.685061 3.638059 32 H 8.069375 6.888940 6.622895 4.774527 3.125370 33 H 6.765456 3.343995 4.897303 4.260205 2.133179 34 H 4.127050 4.781733 5.735797 0.974264 3.238760 35 H 2.848838 2.275500 6.230764 3.357460 4.114797 36 H 2.453898 7.229316 10.618147 6.047888 6.864980 37 H 4.432350 8.683977 11.343145 6.555892 7.251171 38 H 6.777336 10.756451 12.649909 7.952227 8.740931 39 H 7.114989 9.724770 9.754047 5.780349 7.444154 40 H 4.914959 7.361347 7.989414 3.627608 5.630083 41 H 6.571653 4.511208 2.587085 2.247756 3.718952 42 H 8.877691 4.500891 2.596521 5.987650 6.030982 43 H 7.363127 2.555096 4.506529 5.765296 5.380649 44 H 4.130769 2.333208 6.146441 3.360557 2.075367 45 H 3.541875 3.867905 6.737325 2.709403 2.045878 46 H 4.208364 4.652235 5.517026 2.615962 5.170080 47 H 3.467301 4.384630 6.609500 3.938436 5.954736 48 H 4.613233 3.474725 4.914426 3.348178 5.237614 6 7 8 9 10 6 N 0.000000 7 N 2.261262 0.000000 8 N 4.473248 6.431991 0.000000 9 N 9.129151 11.227627 7.624295 0.000000 10 C 1.320053 1.359440 5.759645 9.917701 0.000000 11 C 2.203401 1.321511 5.649949 11.283931 2.088240 12 C 2.438237 3.602030 3.345545 9.962333 3.475025 13 C 3.300572 4.375995 2.955650 9.967398 4.273115 14 C 4.630514 5.868195 2.474326 10.036615 5.726794 15 C 5.748340 6.878693 3.182288 10.375212 6.761180 16 C 4.757034 6.436794 1.302949 8.885041 6.015903 17 C 6.083763 8.071634 2.305143 7.760278 7.401846 18 C 5.280937 7.384778 1.379650 6.862055 6.587999 19 C 8.206915 10.361281 6.482052 1.159857 9.080556 20 C 5.645652 7.873102 2.463314 5.387464 6.876500 21 C 6.530702 8.781739 3.726336 4.831211 7.723637 22 C 7.238109 9.493559 4.871034 3.508705 8.325331 23 C 7.162120 9.377595 5.079531 2.595298 8.154966 24 C 6.362519 8.529641 4.247530 3.509270 7.353089 25 C 5.553242 7.738430 2.868466 4.832027 6.673467 26 C 3.993183 4.275913 4.420633 11.308311 4.589808 27 C 4.333249 4.331936 5.187485 11.482032 4.665209 28 C 5.395033 4.861566 6.538543 12.796529 5.476117 29 C 6.088859 5.319002 7.208883 13.881561 6.153571 30 C 5.852702 5.269569 6.681963 13.747395 6.096359 31 C 4.873341 4.766636 5.351288 12.526048 5.363182 32 H 2.099295 2.151364 6.393637 9.637959 1.080837 33 H 3.231561 2.148739 6.124020 12.220223 3.147827 34 H 3.266502 5.015700 1.926295 8.129269 4.389247 35 H 5.106421 6.101066 3.316523 10.930744 6.141678 36 H 6.955494 8.969453 3.347919 7.718648 8.262716 37 H 6.896128 9.101403 4.065815 5.634876 8.114257 38 H 8.056596 10.295841 5.827861 3.491319 9.113852 39 H 6.623577 8.677816 4.887642 3.492281 7.492075 40 H 5.165366 7.235813 2.525446 5.645544 6.256110 41 H 4.126051 4.411593 4.937718 10.681033 4.472443 42 H 7.024899 6.025771 8.283589 14.884052 6.961257 43 H 6.651752 5.946881 7.440758 14.657134 6.869805 44 H 3.262655 3.968838 4.036969 10.875220 4.124937 45 H 2.522404 4.196074 2.737451 9.113560 3.756037 46 H 5.645124 6.910005 3.002188 9.651531 6.643043 47 H 6.656264 7.875434 3.486535 10.576318 7.732266 48 H 6.074709 6.861043 4.184815 11.331495 6.938829 11 12 13 14 15 11 C 0.000000 12 C 2.522697 0.000000 13 C 3.346007 1.553554 0.000000 14 C 4.760552 2.549269 1.563835 0.000000 15 C 5.839133 3.921325 2.560267 1.535517 0.000000 16 C 5.442998 2.968023 2.521208 1.506478 2.487519 17 C 7.220700 4.774844 4.810210 3.917141 4.683998 18 C 6.668216 4.355240 4.256230 3.668889 4.359686 19 C 10.329944 8.891853 8.888921 8.909372 9.277145 20 C 7.372272 5.318722 5.261201 4.931393 5.495116 21 C 8.340866 6.338621 6.491892 6.137542 6.787112 22 C 9.211692 7.410203 7.553936 7.334011 7.902550 23 C 9.215152 7.603588 7.587649 7.528094 7.942568 24 C 8.348078 6.779857 6.569670 6.589178 6.879272 25 C 7.383920 5.594668 5.322123 5.229805 5.568178 26 C 3.218306 2.512416 1.526215 2.538093 3.003515 27 C 3.605729 3.567771 2.533152 3.629254 3.682320 28 C 4.237384 4.702542 3.806444 4.778955 4.684974 29 C 4.539655 5.064384 4.351020 5.133797 5.126147 30 C 4.232519 4.383414 3.849068 4.427617 4.658841 31 C 3.575560 3.107885 2.562992 3.125088 3.625055 32 H 3.131888 4.461673 5.200901 6.636353 7.615704 33 H 1.080477 2.854926 3.538862 4.812995 5.838170 34 H 4.374602 2.655270 1.924549 2.488112 3.075910 35 H 4.872811 2.750059 2.166477 1.092114 2.154502 36 H 8.144646 5.732833 5.869227 4.953813 5.683917 37 H 8.579009 6.487934 6.781131 6.303488 7.067072 38 H 10.039353 8.262510 8.510316 8.263399 8.882955 39 H 8.601666 7.243103 6.914379 7.064424 7.216348 40 H 6.851491 5.129195 4.619213 4.608354 4.789513 41 H 3.912734 3.807865 2.725413 3.871164 3.833160 42 H 5.363150 6.108964 5.433874 6.185448 6.094007 43 H 4.887352 5.066487 4.698353 5.102192 5.371872 44 H 2.733746 1.090369 2.190342 2.807926 4.226848 45 H 3.309056 1.090316 2.180513 2.761868 4.198634 46 H 6.023338 4.220502 2.781774 2.169509 1.092032 47 H 6.795320 4.715387 3.510905 2.171533 1.092349 48 H 5.800455 4.242387 2.824863 2.173985 1.092277 16 17 18 19 20 16 C 0.000000 17 C 2.431309 0.000000 18 C 2.226558 1.365992 0.000000 19 C 7.734899 6.613673 5.702202 0.000000 20 C 3.596570 2.537513 1.474676 4.227607 0.000000 21 C 4.716941 3.034772 2.503546 3.719590 1.400248 22 C 5.972919 4.411628 3.775461 2.453553 2.420879 23 C 6.316442 5.202724 4.266769 1.435440 2.792167 24 C 5.538471 4.939354 3.764798 2.453800 2.421009 25 C 4.155856 3.756640 2.486850 3.720118 1.399860 26 C 3.866633 6.243125 5.748610 10.259029 6.749679 27 C 4.882209 7.240934 6.555062 10.498602 7.364225 28 C 6.137880 8.534793 7.909096 11.834464 8.745745 29 C 6.585727 8.991399 8.551401 12.879968 9.539381 30 C 5.874174 8.214096 7.955372 12.694269 9.079996 31 C 4.527774 6.848273 6.598248 11.451514 7.747396 32 H 6.812029 8.021181 7.118918 8.896072 7.198844 33 H 5.697754 7.609065 7.193431 11.235035 8.049771 34 H 2.453071 4.195369 3.175613 7.072140 3.772439 35 H 2.120050 4.267297 4.329119 9.790076 5.699093 36 H 3.489711 1.079779 2.208776 6.611408 2.940067 37 H 4.822903 2.753554 2.729223 4.584748 2.161136 38 H 6.859529 5.077128 4.648615 2.675367 3.403675 39 H 6.179910 5.875696 4.633380 2.675761 3.403979 40 H 3.778629 4.023029 2.686504 4.593613 2.150933 41 H 4.904131 7.143544 6.283619 9.740701 6.905721 42 H 7.650916 10.059206 9.629242 13.898627 10.611281 43 H 6.517767 8.773155 8.654887 13.586009 9.854586 44 H 3.356349 5.095692 4.951304 9.788115 6.059576 45 H 2.579406 3.930788 3.509017 8.030112 4.423407 46 H 2.771817 4.805841 4.202431 8.590538 5.102884 47 H 2.697427 4.501065 4.416698 9.468437 5.611656 48 H 3.440356 5.716487 5.412509 10.249715 6.538501 21 22 23 24 25 21 C 0.000000 22 C 1.385600 0.000000 23 C 2.407635 1.399689 0.000000 24 C 2.789234 2.426703 1.399142 0.000000 25 C 2.414392 2.789157 2.407572 1.386121 0.000000 26 C 8.005986 9.042578 8.998252 7.904942 6.702742 27 C 8.679072 9.581365 9.337915 8.132107 7.056910 28 C 10.062270 10.964670 10.698439 9.472486 8.421699 29 C 10.818447 11.820533 11.681174 10.510684 9.378398 30 C 10.293877 11.396506 11.419736 10.343346 9.121438 31 C 8.937381 10.064444 10.147851 9.122093 7.867782 32 H 7.957121 8.390776 8.115014 7.366107 6.877797 33 H 9.046960 10.005328 10.067651 9.182862 8.135400 34 H 5.091836 5.978486 5.818435 4.709339 3.526953 35 H 6.793398 8.061489 8.385736 7.534690 6.162438 36 H 2.942621 4.261972 5.272408 5.281516 4.281319 37 H 1.084399 2.133402 3.385692 3.873397 3.401976 38 H 2.146851 1.083862 2.157577 3.408479 3.872995 39 H 3.873209 3.408588 2.157017 1.083982 2.147638 40 H 3.395685 3.872709 3.390753 2.142444 1.083569 41 H 8.239253 9.026617 8.651231 7.392682 6.419325 42 H 11.896448 12.887391 12.720027 11.529891 10.419531 43 H 11.021467 12.176269 12.282854 11.252802 9.998154 44 H 6.996933 8.149293 8.469636 7.717687 6.493505 45 H 5.341760 6.429237 6.724788 6.024384 4.851609 46 H 6.461619 7.448764 7.319144 6.159479 4.928001 47 H 6.816975 7.974541 8.117437 7.144962 5.828599 48 H 7.844123 8.946261 8.938104 7.824711 6.542630 26 27 28 29 30 26 C 0.000000 27 C 1.393749 0.000000 28 C 2.405791 1.385308 0.000000 29 C 2.825207 2.428902 1.384948 0.000000 30 C 2.443017 2.785968 2.380734 1.390395 0.000000 31 C 1.394882 2.378964 2.720502 2.394065 1.384310 32 H 5.559949 5.493008 6.270558 7.037975 7.091376 33 H 3.049721 3.543360 3.918165 3.899751 3.445998 34 H 3.196776 3.609142 4.993484 5.876983 5.634941 35 H 2.758439 4.040139 4.998672 5.055722 4.099492 36 H 7.296770 8.316124 9.604950 10.031187 9.209403 37 H 8.304658 9.118453 10.487272 11.129071 10.480173 38 H 10.013912 10.597513 11.981697 12.807433 12.337686 39 H 8.132000 8.174730 9.462059 10.593060 10.567346 40 H 5.898296 6.137672 7.480730 8.486326 8.320384 41 H 2.146035 1.081634 2.145995 3.402900 3.867496 42 H 3.908186 3.404873 2.147690 1.083161 2.162226 43 H 3.410122 3.868862 3.377270 2.162207 1.083386 44 H 2.752624 3.992859 4.928408 4.987658 4.058981 45 H 3.461356 4.469156 5.690076 6.121644 5.430966 46 H 3.332385 3.678405 4.770644 5.476096 5.248268 47 H 4.010178 4.742995 5.666718 5.989928 5.425497 48 H 2.668758 3.205880 3.956659 4.270904 3.875581 31 32 33 34 35 31 C 0.000000 32 H 6.400054 0.000000 33 H 2.983912 4.162707 0.000000 34 H 4.434783 5.025070 4.939618 0.000000 35 H 2.823852 7.125624 4.718036 3.490963 0.000000 36 H 7.845927 8.835233 8.537888 5.235596 5.212367 37 H 9.101516 8.414880 9.218630 5.622319 6.806300 38 H 10.990985 9.137269 10.837091 6.999212 8.928268 39 H 9.422562 7.413979 9.463015 4.995954 8.072178 40 H 7.124740 6.524815 7.563136 2.752387 5.623834 41 H 3.367021 5.154894 4.126297 3.169548 4.522631 42 H 3.386795 7.796440 4.661757 6.930397 6.063007 43 H 2.135602 7.883938 3.961901 6.556514 4.572192 44 H 2.821620 5.160995 2.696288 3.633670 2.562667 45 H 4.113831 4.605319 3.796751 2.539834 3.070263 46 H 4.258929 7.389763 6.180059 2.647934 3.061403 47 H 4.432670 8.586431 6.758214 3.889119 2.512501 48 H 3.076745 7.833401 5.640738 3.742951 2.474029 36 37 38 39 40 36 H 0.000000 37 H 2.336566 0.000000 38 H 4.726890 2.457387 0.000000 39 H 6.291884 4.957338 4.303466 0.000000 40 H 4.747508 4.298097 4.956555 2.472114 0.000000 41 H 8.219280 8.790139 10.065074 7.332816 5.455385 42 H 11.095111 12.212140 13.878797 11.571500 9.507756 43 H 9.719413 11.124067 13.085683 11.529196 9.238622 44 H 5.985774 7.000313 8.945505 8.242371 6.075922 45 H 4.836298 5.447437 7.241260 6.598933 4.561274 46 H 5.816708 6.899113 8.475705 6.380731 4.040660 47 H 5.393040 7.007392 8.908362 7.555976 5.157800 48 H 6.714307 8.125837 9.936764 8.085743 5.700202 41 42 43 44 45 41 H 0.000000 42 H 4.287890 0.000000 43 H 4.950474 2.518493 0.000000 44 H 4.475674 5.984608 4.538776 0.000000 45 H 4.538523 7.176811 6.087514 1.771960 0.000000 46 H 3.518023 6.435968 6.082698 4.762072 4.411289 47 H 4.911873 6.909376 6.005921 4.906902 4.852981 48 H 3.563898 5.172132 4.573769 4.424127 4.756239 46 47 48 46 H 0.000000 47 H 1.775961 0.000000 48 H 1.774634 1.771163 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2319129 0.0729726 0.0655470 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.4764313458 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4339751090 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-13308.chk" B after Tr= -0.000361 0.000034 -0.000003 Rot= 1.000000 0.000000 -0.000004 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= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 7.55D-15 for 3667. Iteration 1 A*A^-1 deviation from orthogonality is 2.85D-15 for 3003 2532. Iteration 1 A^-1*A deviation from unit magnitude is 7.55D-15 for 3667. Iteration 1 A^-1*A deviation from orthogonality is 2.78D-15 for 3666 3576. Error on total polarization charges = 0.01037 SCF Done: E(RwB97XD) = -1794.99735037 A.U. after 5 cycles NFock= 5 Conv=0.79D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000719 0.000001203 0.000001538 2 9 0.000000780 0.000001989 0.000001094 3 9 -0.000000555 -0.000000825 -0.000001086 4 8 0.000001124 0.000002160 -0.000002441 5 7 0.000002938 -0.000003064 -0.000001718 6 7 0.000000699 0.000000262 -0.000002243 7 7 0.000003763 -0.000000910 0.000000732 8 7 0.000000707 -0.000000161 0.000001376 9 7 0.000001539 -0.000004379 -0.000000371 10 6 0.000004480 -0.000001383 0.000000263 11 6 -0.000001242 -0.000001063 0.000000677 12 6 -0.000000349 0.000001826 0.000001089 13 6 0.000000965 0.000000029 0.000001319 14 6 -0.000001473 0.000001419 -0.000000328 15 6 -0.000002202 0.000000998 0.000000469 16 6 -0.000002489 0.000001627 0.000000814 17 6 -0.000000380 0.000001234 0.000001099 18 6 0.000000254 0.000001011 -0.000001533 19 6 -0.000002993 -0.000000075 -0.000004506 20 6 -0.000000498 0.000000178 0.000000263 21 6 -0.000000391 -0.000000562 0.000000375 22 6 0.000000885 -0.000000926 0.000000977 23 6 0.000000397 -0.000002476 -0.000000488 24 6 0.000000177 -0.000002625 -0.000001671 25 6 0.000000776 -0.000000484 -0.000001160 26 6 0.000000097 0.000000995 0.000000124 27 6 -0.000001296 0.000000695 -0.000000243 28 6 -0.000001530 0.000000108 0.000000076 29 6 -0.000001385 0.000000751 0.000000642 30 6 -0.000000535 0.000001550 0.000000443 31 6 -0.000000252 0.000000862 0.000000282 32 1 0.000002518 -0.000002698 -0.000000991 33 1 0.000001802 -0.000000635 0.000000198 34 1 -0.000002340 -0.000001849 0.000001266 35 1 0.000000404 0.000000906 0.000001266 36 1 0.000000241 0.000001370 0.000001096 37 1 0.000001409 -0.000000120 0.000000328 38 1 0.000000682 -0.000000957 -0.000000883 39 1 -0.000001262 -0.000002191 -0.000001741 40 1 -0.000001113 -0.000001454 -0.000000523 41 1 -0.000000989 -0.000000858 -0.000000571 42 1 -0.000000913 0.000000927 0.000000130 43 1 0.000000040 0.000001890 0.000001284 44 1 0.000001330 -0.000000123 0.000001721 45 1 0.000000888 0.000001043 -0.000000092 46 1 -0.000001742 0.000000598 0.000000124 47 1 -0.000001697 0.000002318 0.000000695 48 1 -0.000001991 0.000001871 0.000000828 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004506 RMS 0.000001444 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000003796 RMS 0.000000614 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= -3.48D-09 DEPred=-3.95D-09 R= 8.81D-01 Trust test= 8.81D-01 RLast= 6.19D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 0 -1 0 0 0 -1 0 0 ITU= 0 -1 0 0 0 0 0 0 -1 0 1 -1 1 1 1 0 -1 0 0 Eigenvalues --- 0.00000 0.00284 0.00342 0.00463 0.00672 Eigenvalues --- 0.00796 0.00864 0.01094 0.01374 0.01579 Eigenvalues --- 0.01764 0.01836 0.01986 0.02064 0.02080 Eigenvalues --- 0.02120 0.02154 0.02174 0.02193 0.02201 Eigenvalues --- 0.02213 0.02233 0.02243 0.02251 0.02261 Eigenvalues --- 0.02273 0.02297 0.02311 0.02343 0.02419 Eigenvalues --- 0.02518 0.02934 0.03674 0.04352 0.04364 Eigenvalues --- 0.04848 0.04974 0.05241 0.05304 0.05495 Eigenvalues --- 0.05609 0.05901 0.06622 0.06710 0.07214 Eigenvalues --- 0.07921 0.08415 0.08477 0.09413 0.11426 Eigenvalues --- 0.13258 0.14854 0.15157 0.15642 0.15826 Eigenvalues --- 0.15996 0.16000 0.16004 0.16006 0.16016 Eigenvalues --- 0.16026 0.16028 0.16188 0.17051 0.18316 Eigenvalues --- 0.19262 0.19503 0.19812 0.21481 0.21987 Eigenvalues --- 0.22640 0.22709 0.23274 0.23745 0.23800 Eigenvalues --- 0.24189 0.24408 0.24759 0.24880 0.24940 Eigenvalues --- 0.25162 0.25654 0.25899 0.26208 0.26455 Eigenvalues --- 0.28955 0.29125 0.29705 0.30409 0.31362 Eigenvalues --- 0.32787 0.33107 0.34364 0.34590 0.34636 Eigenvalues --- 0.34756 0.34842 0.35284 0.35415 0.35440 Eigenvalues --- 0.35504 0.35556 0.35565 0.35586 0.35872 Eigenvalues --- 0.35889 0.36033 0.36266 0.36766 0.37929 Eigenvalues --- 0.38360 0.39767 0.40567 0.42436 0.42669 Eigenvalues --- 0.42842 0.43968 0.45505 0.45760 0.46235 Eigenvalues --- 0.46821 0.46881 0.47023 0.47295 0.47871 Eigenvalues --- 0.47958 0.48701 0.50028 0.50688 0.51935 Eigenvalues --- 0.52531 0.53231 0.53921 0.55656 0.59707 Eigenvalues --- 0.63355 0.67007 1.28184 Eigenvalue 1 is 1.35D-08 Eigenvector: D65 D67 D63 D66 D68 1 0.38747 0.36699 0.36458 0.26956 0.24908 D64 D76 D75 D74 D73 1 0.24667 -0.24224 -0.23729 -0.22129 -0.21635 En-DIIS/RFO-DIIS IScMMF= 0 using points: 39 38 37 36 35 RFO step: Lambda=-1.78795657D-10. DidBck=T Rises=F RFO-DIIS coefs: 0.01691 0.01002 0.18917 0.77281 0.01109 Iteration 1 RMS(Cart)= 0.00006286 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27539 0.00000 0.00000 0.00000 0.00000 3.27539 R2 3.24657 0.00000 0.00000 0.00000 0.00000 3.24657 R3 2.55986 0.00000 0.00000 0.00000 0.00000 2.55986 R4 2.54146 0.00000 0.00000 0.00000 0.00000 2.54147 R5 2.65407 0.00000 0.00000 0.00000 0.00000 2.65407 R6 1.84109 0.00000 0.00001 0.00000 0.00001 1.84110 R7 2.55559 0.00000 0.00000 0.00000 0.00000 2.55559 R8 2.54013 0.00000 0.00000 0.00000 0.00000 2.54013 R9 2.73568 0.00000 0.00000 0.00000 0.00000 2.73568 R10 2.49454 0.00000 0.00000 0.00000 0.00000 2.49454 R11 2.56897 0.00000 0.00000 0.00000 0.00000 2.56897 R12 2.49729 0.00000 0.00000 0.00000 0.00001 2.49730 R13 2.46222 0.00000 0.00000 0.00000 0.00000 2.46222 R14 2.60716 0.00000 0.00000 0.00000 0.00000 2.60716 R15 2.19181 0.00000 0.00000 0.00000 0.00000 2.19181 R16 2.04249 0.00000 0.00000 0.00000 0.00000 2.04249 R17 2.04181 0.00000 0.00000 0.00000 0.00000 2.04181 R18 2.93579 0.00000 0.00000 0.00000 0.00000 2.93579 R19 2.06050 0.00000 0.00000 0.00000 0.00000 2.06050 R20 2.06040 0.00000 0.00000 0.00000 0.00000 2.06040 R21 2.95522 0.00000 0.00000 0.00000 0.00000 2.95522 R22 2.88413 0.00000 0.00000 0.00000 0.00000 2.88413 R23 2.90171 0.00000 0.00000 0.00000 0.00000 2.90171 R24 2.84683 0.00000 0.00000 0.00000 0.00001 2.84684 R25 2.06380 0.00000 0.00000 0.00000 0.00000 2.06379 R26 2.06364 0.00000 0.00000 0.00000 0.00000 2.06364 R27 2.06424 0.00000 0.00000 0.00000 0.00000 2.06424 R28 2.06411 0.00000 0.00000 0.00000 0.00000 2.06410 R29 2.58135 0.00000 0.00000 0.00000 0.00000 2.58135 R30 2.04049 0.00000 0.00000 0.00000 0.00000 2.04049 R31 2.78673 0.00000 0.00000 0.00000 0.00000 2.78674 R32 2.71259 0.00000 -0.00001 0.00000 0.00000 2.71258 R33 2.64609 0.00000 0.00000 0.00000 0.00000 2.64609 R34 2.64535 0.00000 0.00000 0.00000 0.00000 2.64535 R35 2.61841 0.00000 0.00000 0.00000 0.00000 2.61841 R36 2.04922 0.00000 0.00000 0.00000 0.00000 2.04921 R37 2.64503 0.00000 0.00000 0.00000 0.00000 2.64503 R38 2.04820 0.00000 0.00000 0.00000 0.00000 2.04820 R39 2.64400 0.00000 0.00000 0.00000 0.00000 2.64400 R40 2.61939 0.00000 0.00000 0.00000 0.00000 2.61939 R41 2.04843 0.00000 0.00000 0.00000 0.00000 2.04843 R42 2.04765 0.00000 0.00000 0.00000 0.00000 2.04765 R43 2.63380 0.00000 0.00000 0.00000 0.00000 2.63380 R44 2.63595 0.00000 0.00000 0.00000 0.00000 2.63595 R45 2.61785 0.00000 0.00000 0.00000 0.00000 2.61785 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61717 0.00000 0.00000 0.00000 0.00000 2.61717 R48 2.62747 0.00000 0.00000 0.00000 0.00000 2.62747 R49 2.04688 0.00000 0.00000 0.00000 0.00000 2.04688 R50 2.61597 0.00000 0.00000 0.00000 0.00000 2.61597 R51 2.04730 0.00000 0.00000 0.00000 0.00000 2.04730 A1 1.56332 0.00000 0.00000 0.00000 0.00000 1.56333 A2 1.86065 0.00000 -0.00001 0.00000 -0.00002 1.86063 A3 1.91280 0.00000 0.00000 0.00000 0.00000 1.91280 A4 2.11297 0.00000 0.00001 0.00000 0.00001 2.11298 A5 2.25554 0.00000 0.00000 0.00000 0.00000 2.25553 A6 1.78837 0.00000 0.00000 0.00000 0.00000 1.78837 A7 1.78572 0.00000 0.00000 0.00000 0.00000 1.78572 A8 1.95767 0.00000 0.00000 0.00000 0.00000 1.95767 A9 2.00894 0.00000 0.00000 0.00000 0.00000 2.00894 A10 2.12277 0.00000 0.00000 0.00000 0.00000 2.12277 A11 2.15146 0.00000 0.00000 0.00000 0.00000 2.15146 A12 1.92894 0.00000 0.00000 0.00000 0.00000 1.92894 A13 2.14437 0.00000 0.00000 0.00000 0.00000 2.14437 A14 2.20985 0.00000 0.00000 0.00000 0.00000 2.20985 A15 1.95450 0.00000 -0.00001 0.00000 -0.00001 1.95449 A16 1.90064 0.00000 0.00000 0.00000 0.00000 1.90064 A17 1.86027 0.00000 0.00000 0.00000 0.00000 1.86028 A18 1.93133 0.00000 0.00000 0.00000 0.00000 1.93134 A19 1.91787 0.00000 0.00000 0.00000 0.00000 1.91787 A20 1.89710 0.00000 0.00000 0.00000 -0.00001 1.89709 A21 1.91354 0.00000 0.00000 0.00000 0.00000 1.91354 A22 1.92945 0.00000 0.00000 0.00000 0.00000 1.92945 A23 1.86964 0.00000 0.00000 0.00000 0.00000 1.86964 A24 1.91500 0.00000 0.00001 0.00000 0.00001 1.91501 A25 1.90810 0.00000 -0.00001 0.00000 0.00000 1.90809 A26 1.92754 0.00000 0.00000 0.00000 0.00000 1.92754 A27 1.94412 0.00000 0.00000 0.00000 0.00000 1.94412 A28 1.92663 0.00000 0.00000 0.00000 0.00001 1.92663 A29 1.88489 0.00000 0.00000 0.00000 0.00000 1.88489 A30 1.91484 0.00000 0.00000 0.00000 0.00000 1.91483 A31 1.90223 0.00000 0.00000 0.00000 0.00000 1.90223 A32 1.88995 0.00000 0.00000 0.00000 0.00000 1.88994 A33 1.92285 0.00000 0.00000 0.00000 0.00000 1.92285 A34 1.92531 0.00000 0.00000 0.00000 0.00000 1.92531 A35 1.92878 0.00000 0.00000 0.00000 0.00000 1.92877 A36 1.89867 0.00000 0.00000 0.00000 0.00000 1.89867 A37 1.89667 0.00000 0.00000 0.00000 0.00000 1.89667 A38 1.89083 0.00000 0.00000 0.00000 0.00000 1.89083 A39 1.98478 0.00000 0.00000 0.00000 0.00000 1.98477 A40 2.14638 0.00000 0.00000 0.00000 0.00000 2.14638 A41 2.15194 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0.00000 0.00000 0.00000 0.00000 -3.11603 D88 0.01590 0.00000 0.00000 0.00000 0.00000 0.01590 D89 3.13797 0.00000 0.00000 0.00000 0.00000 3.13798 D90 0.00040 0.00000 0.00000 0.00000 0.00000 0.00040 D91 0.00603 0.00000 0.00000 0.00000 0.00000 0.00603 D92 -3.13155 0.00000 0.00000 0.00000 0.00000 -3.13155 D93 3.14159 0.00000 0.00001 0.00000 0.00001 -3.14159 D94 0.00317 0.00000 0.00000 0.00000 0.00000 0.00317 D95 -0.00402 0.00000 0.00001 0.00000 0.00001 -0.00402 D96 3.14074 0.00000 0.00000 0.00000 0.00000 3.14074 D97 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00001 D98 -3.13508 0.00000 0.00000 0.00000 0.00000 -3.13507 D99 3.13841 0.00000 -0.00001 0.00000 -0.00001 3.13841 D100 0.00334 0.00000 0.00001 0.00000 0.00001 0.00335 D101 -3.10966 0.00000 0.00000 -0.00001 0.00000 -3.10966 D102 0.02719 0.00000 0.00001 0.00000 0.00000 0.02720 D103 0.00176 0.00000 0.00000 0.00000 0.00000 0.00176 D104 3.13861 0.00000 0.00000 0.00001 0.00001 3.13861 D105 -0.02215 0.00000 0.00000 0.00000 0.00001 -0.02214 D106 3.10872 0.00000 0.00000 0.00000 0.00000 3.10872 D107 -3.13281 0.00000 0.00001 -0.00001 0.00000 -3.13280 D108 -0.00194 0.00000 0.00000 -0.00001 0.00000 -0.00194 D109 3.13917 0.00000 0.00000 0.00000 0.00000 3.13917 D110 -0.00043 0.00000 0.00000 0.00000 0.00000 -0.00043 D111 0.00236 0.00000 -0.00001 0.00000 -0.00001 0.00235 D112 -3.13724 0.00000 0.00000 0.00000 -0.00001 -3.13725 D113 -3.14043 0.00000 0.00000 0.00000 0.00000 -3.14043 D114 0.00062 0.00000 0.00000 0.00000 0.00000 0.00062 D115 -0.00083 0.00000 0.00000 0.00000 0.00000 -0.00083 D116 3.14022 0.00000 0.00000 0.00000 0.00000 3.14022 D117 0.00069 0.00000 0.00000 0.00000 0.00000 0.00069 D118 3.14116 0.00000 -0.00001 0.00000 0.00000 3.14116 D119 -3.14036 0.00000 0.00000 0.00000 0.00000 -3.14036 D120 0.00012 0.00000 0.00000 0.00000 0.00000 0.00012 D121 3.13177 0.00000 -0.00001 0.00000 0.00000 3.13177 D122 0.00072 0.00000 0.00000 0.00000 0.00000 0.00072 D123 -0.00873 0.00000 0.00000 0.00000 0.00000 -0.00873 D124 -3.13978 0.00000 0.00000 0.00000 0.00000 -3.13978 Item Value Threshold Converged? Maximum Force 0.000004 0.000002 NO RMS Force 0.000001 0.000001 YES Maximum Displacement 0.000358 0.000006 NO RMS Displacement 0.000063 0.000004 NO Predicted change in Energy=-4.621578D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992915 7.927645 6.677233 2 9 0 -2.007021 10.812342 2.835653 3 9 0 2.412025 9.469429 -0.000115 4 8 0 1.072984 8.393438 4.471216 5 7 0 1.117262 11.169701 5.084441 6 7 0 2.151769 10.906556 5.914754 7 7 0 2.699676 12.550840 4.462368 8 7 0 -0.511384 7.358198 6.486231 9 7 0 3.789811 4.281914 11.978595 10 6 0 3.071522 11.759321 5.503187 11 6 0 1.464088 12.145305 4.227282 12 6 0 -0.104882 10.396151 5.145315 13 6 0 -0.064484 9.169032 4.193435 14 6 0 -1.365202 8.319463 4.372167 15 6 0 -1.373784 7.104268 3.433530 16 6 0 -1.499388 7.859311 5.800361 17 6 0 -2.209274 7.235612 8.040524 18 6 0 -0.890951 7.007088 7.765324 19 6 0 2.997866 4.744263 11.268435 20 6 0 0.109685 6.428969 8.681391 21 6 0 -0.108397 6.398444 10.064216 22 6 0 0.832827 5.843607 10.916358 23 6 0 2.017521 5.316183 10.389620 24 6 0 2.251294 5.348939 9.010534 25 6 0 1.300607 5.902601 8.167336 26 6 0 0.062457 9.652390 2.751356 27 6 0 1.187978 9.325456 1.997134 28 6 0 1.313251 9.799671 0.701562 29 6 0 0.352933 10.600256 0.105798 30 6 0 -0.775604 10.932573 0.846856 31 6 0 -0.899269 10.457748 2.141291 32 1 0 4.042597 11.816648 5.974288 33 1 0 0.794626 12.524703 3.468792 34 1 0 0.904673 7.946532 5.320419 35 1 0 -2.219798 8.957065 4.135862 36 1 0 -2.757794 7.021969 8.945733 37 1 0 -1.011577 6.825558 10.485829 38 1 0 0.658238 5.825447 11.985912 39 1 0 3.170017 4.940454 8.605436 40 1 0 1.475429 5.924274 7.098183 41 1 0 1.961289 8.705436 2.430143 42 1 0 0.485432 10.953786 -0.909435 43 1 0 -1.558932 11.555845 0.432543 44 1 0 -0.946206 11.045183 4.900707 45 1 0 -0.210282 10.061449 6.177619 46 1 0 -0.494609 6.482347 3.614640 47 1 0 -2.270391 6.502912 3.599943 48 1 0 -1.365075 7.426685 2.389959 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.904202 0.000000 3 F 8.727970 5.419683 0.000000 4 O 4.649195 4.244125 4.789947 0.000000 5 N 5.471880 3.865993 5.515438 2.843527 0.000000 6 N 5.993585 5.175449 6.092515 3.092465 1.352357 7 N 7.660623 5.274616 5.430616 4.464324 2.190560 8 N 2.553184 5.243544 7.421341 2.764458 4.375507 9 N 9.348860 12.642909 13.126237 8.980341 10.105122 10 C 7.268943 5.814130 5.997072 4.048245 2.083779 11 C 6.607253 3.970142 5.092130 3.780076 1.344177 12 C 4.096466 3.020909 5.802507 2.419222 1.447660 13 C 4.035592 2.884006 4.879467 1.404472 2.488593 14 C 2.848912 2.997874 5.891241 2.441319 3.846274 15 C 3.717680 3.808971 5.631719 2.953884 5.045649 16 C 1.733262 4.215161 7.178938 2.944319 4.279963 17 C 1.718012 6.318590 9.539299 4.985352 5.939808 18 C 2.539611 6.326708 8.790610 4.078009 5.342977 19 C 8.191612 11.531795 12.233177 7.951342 9.113984 20 C 3.986077 7.607040 9.482284 4.744751 6.035545 21 C 4.704313 8.679827 10.820085 6.054528 7.004662 22 C 6.078626 9.902063 11.610763 6.935356 7.903128 23 C 6.760624 10.171879 11.196057 6.737148 7.951042 24 C 6.292516 9.279611 9.909393 5.591315 7.112068 25 C 4.975495 7.966983 8.981357 4.462890 6.105752 26 C 5.265221 2.373886 3.622781 2.358822 2.976262 27 C 6.429392 3.622425 2.346918 2.646312 3.596903 28 C 7.599749 4.074807 1.344885 4.030572 4.596197 29 C 7.843552 3.614757 2.351564 4.944228 5.069058 30 C 6.923825 2.342254 3.608204 4.795880 4.647182 31 C 5.599959 1.354618 4.065349 3.685065 3.638049 32 H 8.069505 6.888943 6.622816 4.774536 3.125373 33 H 6.765538 3.343990 4.897346 4.260245 2.133177 34 H 4.127044 4.781725 5.735801 0.974269 3.238781 35 H 2.848857 2.275493 6.230779 3.357462 4.114794 36 H 2.453900 7.229362 10.618159 6.047900 6.865080 37 H 4.432347 8.683925 11.343110 6.555854 7.251105 38 H 6.777332 10.756392 12.649870 7.952185 8.740827 39 H 7.114985 9.724772 9.754059 5.780348 7.444107 40 H 4.914957 7.361374 7.989441 3.627629 5.630093 41 H 6.571672 4.511206 2.587084 2.247756 3.718909 42 H 8.877723 4.500890 2.596525 5.987654 6.030952 43 H 7.363171 2.555096 4.506532 5.765299 5.380639 44 H 4.130872 2.333236 6.146444 3.360557 2.075370 45 H 3.542002 3.867925 6.737312 2.709399 2.045882 46 H 4.208313 4.652211 5.517031 2.615978 5.170081 47 H 3.467221 4.384597 6.609513 3.938446 5.954733 48 H 4.613192 3.474681 4.914443 3.348190 5.237595 6 7 8 9 10 6 N 0.000000 7 N 2.261260 0.000000 8 N 4.473233 6.431987 0.000000 9 N 9.129032 11.227519 7.624295 0.000000 10 C 1.320054 1.359439 5.759643 9.917584 0.000000 11 C 2.203399 1.321514 5.649932 11.283827 2.088243 12 C 2.438241 3.602033 3.345513 9.962241 3.475032 13 C 3.300561 4.376017 2.955631 9.967358 4.273124 14 C 4.630519 5.868212 2.474329 10.036619 5.726810 15 C 5.748338 6.878716 3.182325 10.375285 6.761195 16 C 4.757072 6.436832 1.302951 8.885042 6.015947 17 C 6.083866 8.071718 2.305143 7.760268 7.401948 18 C 5.280966 7.384802 1.379648 6.862052 6.588033 19 C 8.206804 10.361183 6.482050 1.159859 9.080449 20 C 5.645633 7.873087 2.463316 5.387460 6.876490 21 C 6.530655 8.781682 3.726326 4.831208 7.723592 22 C 7.238031 9.493475 4.871028 3.508702 8.325254 23 C 7.162033 9.377522 5.079532 2.595297 8.154887 24 C 6.362458 8.529610 4.247543 3.509268 7.353045 25 C 5.553212 7.738428 2.868483 4.832024 6.673456 26 C 3.993150 4.275921 4.420622 11.308276 4.589794 27 C 4.333188 4.331940 5.187478 11.482004 4.665174 28 C 5.394967 4.861559 6.538538 12.796502 5.476070 29 C 6.088809 5.318992 7.208877 13.881530 6.153533 30 C 5.852673 5.269562 6.681954 13.747359 6.096336 31 C 4.873323 4.766637 5.351277 12.526010 5.363172 32 H 2.099296 2.151366 6.393638 9.637833 1.080837 33 H 3.231558 2.148742 6.124000 12.220125 3.147829 34 H 3.266531 5.015769 1.926258 8.129253 4.389306 35 H 5.106424 6.101069 3.316517 10.930732 6.141684 36 H 6.955621 8.969557 3.347919 7.718633 8.262842 37 H 6.896088 9.101337 4.065795 5.634874 8.114213 38 H 8.056504 10.295731 5.827850 3.491318 9.113755 39 H 6.623516 8.677799 4.887661 3.492280 7.492036 40 H 5.165372 7.235860 2.525481 5.645541 6.256141 41 H 4.125981 4.411608 4.937713 10.681010 4.472408 42 H 7.024846 6.025755 8.283584 14.884022 6.961212 43 H 6.651730 5.946868 7.440748 14.657095 6.869785 44 H 3.262661 3.968828 4.036931 10.875117 4.124938 45 H 2.522418 4.196070 2.737420 9.113457 3.756045 46 H 5.645127 6.910044 3.002238 9.651627 6.643069 47 H 6.656269 7.875453 3.486585 10.576421 7.732284 48 H 6.074691 6.861052 4.184844 11.331566 6.938827 11 12 13 14 15 11 C 0.000000 12 C 2.522695 0.000000 13 C 3.346024 1.553554 0.000000 14 C 4.760561 2.549274 1.563835 0.000000 15 C 5.839146 3.921329 2.560268 1.535517 0.000000 16 C 5.443025 2.968045 2.521216 1.506481 2.487520 17 C 7.220768 4.774904 4.810232 3.917146 4.683982 18 C 6.668225 4.355239 4.256224 3.668891 4.359703 19 C 10.329846 8.891764 8.888880 8.909373 9.277213 20 C 7.372245 5.318685 5.261182 4.931397 5.495158 21 C 8.340798 6.338553 6.491853 6.137532 6.787149 22 C 9.211602 7.410120 7.553894 7.334005 7.902601 23 C 9.215075 7.603513 7.587615 7.528098 7.942631 24 C 8.348041 6.779811 6.569656 6.589197 6.879342 25 C 7.383909 5.594641 5.322118 5.229826 5.568240 26 C 3.218316 2.512414 1.526217 2.538096 3.003511 27 C 3.605738 3.567761 2.533154 3.629261 3.682328 28 C 4.237387 4.702534 3.806446 4.778961 4.684977 29 C 4.539655 5.064384 4.351024 5.133800 5.126138 30 C 4.232519 4.383419 3.849072 4.427616 4.658822 31 C 3.575565 3.107894 2.562996 3.125086 3.625035 32 H 3.131893 4.461680 5.200906 6.636369 7.615718 33 H 1.080477 2.854921 3.538885 4.813002 5.838182 34 H 4.374653 2.655277 1.924543 2.488090 3.075894 35 H 4.872807 2.750061 2.166477 1.092113 2.154499 36 H 8.144731 5.732908 5.869254 4.953818 5.683893 37 H 8.578930 6.487860 6.781083 6.303465 7.067093 38 H 10.039240 8.262412 8.510264 8.263386 8.883002 39 H 8.601645 7.243067 6.914378 7.064452 7.216428 40 H 6.851527 5.129207 4.619237 4.608393 4.789581 41 H 3.912750 3.807852 2.725413 3.871173 3.833177 42 H 5.363147 6.108962 5.433878 6.185452 6.093999 43 H 4.887347 5.066495 4.698357 5.102189 5.371847 44 H 2.733731 1.090368 2.190345 2.807928 4.226848 45 H 3.309046 1.090314 2.180516 2.761885 4.198652 46 H 6.023364 4.220511 2.781778 2.169511 1.092033 47 H 6.795328 4.715391 3.510905 2.171532 1.092348 48 H 5.800456 4.242382 2.824860 2.173982 1.092277 16 17 18 19 20 16 C 0.000000 17 C 2.431310 0.000000 18 C 2.226558 1.365992 0.000000 19 C 7.734898 6.613663 5.702197 0.000000 20 C 3.596572 2.537510 1.474677 4.227602 0.000000 21 C 4.716932 3.034776 2.503546 3.719586 1.400249 22 C 5.972915 4.411630 3.775461 2.453550 2.420879 23 C 6.316443 5.202717 4.266767 1.435438 2.792164 24 C 5.538483 4.939345 3.764798 2.453797 2.421010 25 C 4.155871 3.756630 2.486851 3.720114 1.399861 26 C 3.866642 6.243146 5.748607 10.258994 6.749666 27 C 4.882219 7.240949 6.555059 10.498574 7.364214 28 C 6.137889 8.534808 7.909094 11.834436 8.745735 29 C 6.585736 8.991418 8.551400 12.879937 9.539371 30 C 5.874182 8.214121 7.955372 12.694233 9.079985 31 C 4.527782 6.848300 6.598248 11.451477 7.747384 32 H 6.812075 8.021291 7.118959 8.895959 7.198839 33 H 5.697771 7.609115 7.193430 11.234943 8.049739 34 H 2.453051 4.195360 3.175591 7.072120 3.772418 35 H 2.120050 4.267306 4.329116 9.790062 5.699088 36 H 3.489713 1.079779 2.208776 6.611392 2.940062 37 H 4.822885 2.753569 2.729222 4.584745 2.161136 38 H 6.859518 5.077133 4.648615 2.675367 3.403675 39 H 6.179928 5.875683 4.633381 2.675760 3.403980 40 H 3.778657 4.023015 2.686506 4.593609 2.150935 41 H 4.904139 7.143553 6.283615 9.740677 6.905711 42 H 7.650925 10.059226 9.629242 13.898597 10.611272 43 H 6.517774 8.773182 8.654887 13.585971 9.854574 44 H 3.356363 5.095745 4.951293 9.788016 6.059530 45 H 2.579444 3.930870 3.509023 8.030012 4.423366 46 H 2.771820 4.805823 4.202454 8.590628 5.102940 47 H 2.697425 4.501038 4.416724 9.468534 5.611715 48 H 3.440355 5.716473 5.412523 10.249779 6.538538 21 22 23 24 25 21 C 0.000000 22 C 1.385601 0.000000 23 C 2.407635 1.399689 0.000000 24 C 2.789238 2.426708 1.399143 0.000000 25 C 2.414396 2.789161 2.407571 1.386121 0.000000 26 C 8.005952 9.042541 8.998224 7.904936 6.702744 27 C 8.679044 9.581334 9.337893 8.132104 7.056913 28 C 10.062242 10.964638 10.698417 9.472484 8.421704 29 C 10.818417 11.820499 11.681151 10.510682 9.378403 30 C 10.293844 11.396468 11.419708 10.343342 9.121442 31 C 8.937347 10.064405 10.147822 9.122087 7.867785 32 H 7.957085 8.390703 8.114933 7.366059 6.877785 33 H 9.046884 10.005235 10.067576 9.182831 8.135390 34 H 5.091807 5.978460 5.818416 4.709334 3.526947 35 H 6.793375 8.061468 8.385726 7.534698 6.162450 36 H 2.942634 4.261978 5.272396 5.281496 4.281298 37 H 1.084398 2.133403 3.385692 3.873400 3.401978 38 H 2.146851 1.083862 2.157579 3.408483 3.872997 39 H 3.873212 3.408593 2.157020 1.083981 2.147638 40 H 3.395688 3.872712 3.390752 2.142443 1.083569 41 H 8.239228 9.026590 8.651212 7.392680 6.419328 42 H 11.896419 12.887357 12.720004 11.529890 10.419537 43 H 11.021432 12.176228 12.282825 11.252797 9.998158 44 H 6.996852 8.149196 8.469551 7.717635 6.493473 45 H 5.341687 6.429146 6.724702 6.024328 4.851575 46 H 6.461675 7.448836 7.319228 6.159568 4.928078 47 H 6.817035 7.974620 8.117526 7.145053 5.828677 48 H 7.844154 8.946306 8.938163 7.824779 6.542689 26 27 28 29 30 26 C 0.000000 27 C 1.393748 0.000000 28 C 2.405791 1.385308 0.000000 29 C 2.825209 2.428902 1.384948 0.000000 30 C 2.443018 2.785968 2.380734 1.390395 0.000000 31 C 1.394882 2.378963 2.720501 2.394065 1.384310 32 H 5.559930 5.492963 6.270499 7.037926 7.091347 33 H 3.049749 3.543400 3.918205 3.899784 3.446019 34 H 3.196774 3.609144 4.993486 5.876984 5.634939 35 H 2.758445 4.040149 4.998683 5.055732 4.099498 36 H 7.296797 8.316142 9.604967 10.031212 9.209436 37 H 8.304613 9.118415 10.487233 11.129029 10.480127 38 H 10.013863 10.597470 11.981654 12.807385 12.337633 39 H 8.132005 8.174740 9.462071 10.593071 10.567354 40 H 5.898325 6.137701 7.480760 8.486357 8.320415 41 H 2.146034 1.081634 2.145996 3.402901 3.867496 42 H 3.908188 3.404874 2.147691 1.083161 2.162226 43 H 3.410123 3.868862 3.377270 2.162207 1.083386 44 H 2.752632 3.992861 4.928413 4.987672 4.059001 45 H 3.461357 4.469147 5.690068 6.121644 5.430974 46 H 3.332379 3.678409 4.770641 5.476082 5.248247 47 H 4.010173 4.743002 5.666721 5.989917 5.425474 48 H 2.668748 3.205889 3.956663 4.270889 3.875551 31 32 33 34 35 31 C 0.000000 32 H 6.400040 0.000000 33 H 2.983930 4.162711 0.000000 34 H 4.434779 5.025128 4.939664 0.000000 35 H 2.823855 7.125631 4.718026 3.490941 0.000000 36 H 7.845963 8.835370 8.537954 5.235588 5.212380 37 H 9.101469 8.414848 9.218537 5.622282 6.806263 38 H 10.990932 9.137177 10.836972 6.999180 8.928237 39 H 9.422568 7.413932 9.463003 4.995961 8.072197 40 H 7.124770 6.524842 7.563176 2.752405 5.623866 41 H 3.367020 5.154847 4.126342 3.169553 4.522641 42 H 3.386795 7.796383 4.661787 6.930398 6.063017 43 H 2.135601 7.883913 3.961910 6.556510 4.572195 44 H 2.821641 5.160997 2.696267 3.633669 2.562667 45 H 4.113842 4.605328 3.796736 2.539841 3.070275 46 H 4.258911 7.389787 6.180086 2.647925 3.061402 47 H 4.432648 8.586450 6.758217 3.889100 2.512496 48 H 3.076711 7.833397 5.640742 3.742939 2.474023 36 37 38 39 40 36 H 0.000000 37 H 2.336610 0.000000 38 H 4.726904 2.457387 0.000000 39 H 6.291856 4.957341 4.303471 0.000000 40 H 4.747479 4.298100 4.956557 2.472112 0.000000 41 H 8.219290 8.790105 10.065038 7.332827 5.455412 42 H 11.095136 12.212098 13.878749 11.571513 9.507788 43 H 9.719450 11.124018 13.085627 11.529203 9.238652 44 H 5.985845 7.000221 8.945391 8.242331 6.075930 45 H 4.836395 5.447361 7.241154 6.598887 4.561280 46 H 5.816680 6.899152 8.475775 6.380827 4.040739 47 H 5.393001 7.007435 8.908439 7.556075 5.157875 48 H 6.714286 8.125849 9.936804 8.085824 5.700270 41 42 43 44 45 41 H 0.000000 42 H 4.287891 0.000000 43 H 4.950474 2.518493 0.000000 44 H 4.475671 5.984621 4.538799 0.000000 45 H 4.538509 7.176811 6.087526 1.771954 0.000000 46 H 3.518038 6.435954 6.082672 4.762077 4.411312 47 H 4.911890 6.909365 6.005891 4.906901 4.853003 48 H 3.563919 5.172119 4.573731 4.424119 4.756247 46 47 48 46 H 0.000000 47 H 1.775962 0.000000 48 H 1.774635 1.771162 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2319111 0.0729733 0.0655469 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.4758234366 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4333672543 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-13308.chk" B after Tr= 0.000162 -0.000024 0.000010 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= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 6.44D-15 for 3649. Iteration 1 A*A^-1 deviation from orthogonality is 2.32D-15 for 3655 3595. Iteration 1 A^-1*A deviation from unit magnitude is 6.66D-15 for 3649. Iteration 1 A^-1*A deviation from orthogonality is 2.21D-15 for 2802 2683. Error on total polarization charges = 0.01037 SCF Done: E(RwB97XD) = -1794.99735037 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 0.000000031 0.000002076 0.000001359 2 9 0.000000246 0.000002217 0.000001355 3 9 -0.000002231 -0.000000307 -0.000000344 4 8 -0.000001598 -0.000000192 -0.000000110 5 7 0.000001140 -0.000001298 0.000000328 6 7 0.000001442 -0.000001038 -0.000000667 7 7 0.000001887 -0.000001379 -0.000000565 8 7 -0.000000581 0.000000413 -0.000000091 9 7 -0.000000144 -0.000003025 -0.000002083 10 6 0.000002045 -0.000001871 -0.000000551 11 6 0.000002604 0.000000196 0.000000391 12 6 0.000001761 0.000000411 0.000000370 13 6 0.000000630 0.000000445 0.000000452 14 6 -0.000001082 0.000000566 0.000000848 15 6 -0.000001328 0.000001210 0.000000615 16 6 0.000000178 0.000001178 0.000000438 17 6 0.000000011 0.000001454 0.000000816 18 6 0.000000139 0.000000347 -0.000000014 19 6 -0.000000155 -0.000002546 -0.000001514 20 6 0.000000019 -0.000000272 0.000000028 21 6 0.000000724 -0.000000807 -0.000000237 22 6 0.000000568 -0.000000951 -0.000000890 23 6 0.000000070 -0.000001807 -0.000001117 24 6 -0.000000909 -0.000001712 -0.000001008 25 6 -0.000000396 -0.000000849 -0.000000541 26 6 -0.000000546 0.000000621 0.000000132 27 6 -0.000001040 0.000000137 -0.000000054 28 6 -0.000000077 -0.000000305 -0.000000692 29 6 -0.000001116 0.000000845 0.000000563 30 6 -0.000000336 0.000001376 0.000000632 31 6 0.000000364 0.000000964 0.000000873 32 1 0.000002228 -0.000002410 -0.000001087 33 1 0.000001634 -0.000000196 0.000000179 34 1 -0.000000083 -0.000000183 -0.000000532 35 1 -0.000000180 0.000001555 0.000001114 36 1 0.000000385 0.000001462 0.000001000 37 1 0.000000884 0.000000220 0.000000347 38 1 0.000000934 -0.000001152 -0.000000541 39 1 -0.000001046 -0.000002226 -0.000001552 40 1 -0.000001090 -0.000000934 -0.000000851 41 1 -0.000001076 -0.000000561 -0.000000600 42 1 -0.000000879 0.000000793 0.000000202 43 1 -0.000000097 0.000001908 0.000001181 44 1 0.000001032 0.000000993 0.000000671 45 1 0.000001278 0.000000244 0.000000497 46 1 -0.000002261 0.000000940 -0.000000034 47 1 -0.000002096 0.000001860 0.000000763 48 1 -0.000001889 0.000001590 0.000000523 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003025 RMS 0.000001113 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000000802 RMS 0.000000160 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= -3.02D-10 DEPred=-4.62D-10 R= 6.53D-01 Trust test= 6.53D-01 RLast= 3.18D-04 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 0 -1 0 0 0 -1 0 ITU= 0 0 -1 0 0 0 0 0 0 -1 0 1 -1 1 1 1 0 -1 0 0 Eigenvalues --- 0.00000 0.00279 0.00381 0.00442 0.00682 Eigenvalues --- 0.00858 0.00939 0.01071 0.01457 0.01670 Eigenvalues --- 0.01773 0.01842 0.01970 0.02022 0.02077 Eigenvalues --- 0.02145 0.02156 0.02165 0.02180 0.02206 Eigenvalues --- 0.02212 0.02233 0.02240 0.02244 0.02256 Eigenvalues --- 0.02270 0.02299 0.02331 0.02368 0.02459 Eigenvalues --- 0.02576 0.02888 0.03766 0.04244 0.04382 Eigenvalues --- 0.04821 0.04984 0.05211 0.05484 0.05623 Eigenvalues --- 0.05646 0.06046 0.06621 0.06814 0.07454 Eigenvalues --- 0.07984 0.08154 0.08467 0.09354 0.12240 Eigenvalues --- 0.13838 0.14630 0.15377 0.15538 0.15948 Eigenvalues --- 0.15983 0.15994 0.16005 0.16008 0.16016 Eigenvalues --- 0.16018 0.16054 0.16193 0.17764 0.18581 Eigenvalues --- 0.19631 0.19761 0.20681 0.21578 0.22009 Eigenvalues --- 0.22461 0.22775 0.23064 0.23429 0.23851 Eigenvalues --- 0.24228 0.24492 0.24682 0.24848 0.24958 Eigenvalues --- 0.25053 0.25479 0.25765 0.26289 0.26581 Eigenvalues --- 0.28798 0.29275 0.29846 0.30150 0.31311 Eigenvalues --- 0.32673 0.33788 0.34356 0.34404 0.34638 Eigenvalues --- 0.34721 0.34867 0.35080 0.35419 0.35501 Eigenvalues --- 0.35541 0.35558 0.35569 0.35665 0.35768 Eigenvalues --- 0.35912 0.36051 0.36253 0.36715 0.37100 Eigenvalues --- 0.38731 0.40125 0.41159 0.42474 0.42697 Eigenvalues --- 0.42943 0.44339 0.45789 0.45824 0.46246 Eigenvalues --- 0.46606 0.46974 0.47215 0.47396 0.47941 Eigenvalues --- 0.48060 0.49044 0.50204 0.50676 0.52137 Eigenvalues --- 0.53163 0.53952 0.54689 0.56826 0.60009 Eigenvalues --- 0.63815 0.68346 1.28511 Eigenvalue 1 is 1.42D-07 Eigenvector: D76 D75 D74 D30 D32 1 -0.32961 -0.29995 -0.27464 0.26835 0.25355 D73 D36 D31 D38 D33 1 -0.24498 0.22119 0.21722 0.20638 0.18813 En-DIIS/RFO-DIIS IScMMF= 0 using points: 40 39 38 37 36 RFO step: Lambda=-1.41210378D-11. DidBck=T Rises=F RFO-DIIS coefs: 0.23623 0.05923 0.01865 0.79009 -0.10420 Iteration 1 RMS(Cart)= 0.00004964 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27539 0.00000 0.00000 0.00000 0.00000 3.27539 R2 3.24657 0.00000 0.00000 0.00000 0.00000 3.24657 R3 2.55986 0.00000 0.00000 0.00000 0.00000 2.55986 R4 2.54147 0.00000 0.00000 0.00000 0.00000 2.54146 R5 2.65407 0.00000 0.00000 0.00000 0.00000 2.65406 R6 1.84110 0.00000 0.00000 0.00000 0.00000 1.84110 R7 2.55559 0.00000 0.00000 0.00000 0.00000 2.55558 R8 2.54013 0.00000 0.00000 0.00000 0.00000 2.54013 R9 2.73568 0.00000 0.00000 -0.00001 -0.00001 2.73567 R10 2.49454 0.00000 0.00000 0.00000 0.00000 2.49454 R11 2.56897 0.00000 0.00000 0.00000 0.00000 2.56897 R12 2.49730 0.00000 0.00000 0.00000 0.00000 2.49730 R13 2.46222 0.00000 0.00000 0.00000 0.00000 2.46222 R14 2.60716 0.00000 0.00000 0.00000 0.00000 2.60716 R15 2.19181 0.00000 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-3.13978 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000242 0.000006 NO RMS Displacement 0.000050 0.000004 NO Predicted change in Energy=-5.795806D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992926 7.927647 6.677224 2 9 0 -2.007037 10.812347 2.835666 3 9 0 2.411995 9.469451 -0.000133 4 8 0 1.072975 8.393436 4.471202 5 7 0 1.117273 11.169654 5.084467 6 7 0 2.151744 10.906483 5.914814 7 7 0 2.699750 12.550746 4.462441 8 7 0 -0.511402 7.358173 6.486207 9 7 0 3.789851 4.282017 11.978590 10 6 0 3.071536 11.759220 5.503275 11 6 0 1.464162 12.145240 4.227311 12 6 0 -0.104890 10.396140 5.145309 13 6 0 -0.064496 9.169022 4.193427 14 6 0 -1.365214 8.319445 4.372149 15 6 0 -1.373785 7.104254 3.433508 16 6 0 -1.499405 7.859290 5.800341 17 6 0 -2.209282 7.235625 8.040517 18 6 0 -0.890962 7.007085 7.765310 19 6 0 2.997894 4.744343 11.268428 20 6 0 0.109681 6.428982 8.681379 21 6 0 -0.108407 6.398440 10.064202 22 6 0 0.832828 5.843628 10.916345 23 6 0 2.017539 5.316236 10.389612 24 6 0 2.251316 5.349005 9.010527 25 6 0 1.300621 5.902650 8.167328 26 6 0 0.062440 9.652392 2.751351 27 6 0 1.187957 9.325464 1.997121 28 6 0 1.313227 9.799689 0.701553 29 6 0 0.352907 10.600283 0.105802 30 6 0 -0.775629 10.932592 0.846864 31 6 0 -0.899288 10.457755 2.141296 32 1 0 4.042595 11.816520 5.974412 33 1 0 0.794739 12.524646 3.468789 34 1 0 0.904677 7.946525 5.320407 35 1 0 -2.219811 8.957043 4.135841 36 1 0 -2.757800 7.022001 8.945732 37 1 0 -1.011600 6.825529 10.485816 38 1 0 0.658234 5.825458 11.985897 39 1 0 3.170051 4.940547 8.605432 40 1 0 1.475449 5.924334 7.098176 41 1 0 1.961268 8.705439 2.430124 42 1 0 0.485407 10.953819 -0.909429 43 1 0 -1.558958 11.555867 0.432560 44 1 0 -0.946199 11.045189 4.900689 45 1 0 -0.210319 10.061436 6.177609 46 1 0 -0.494608 6.482340 3.614619 47 1 0 -2.270390 6.502894 3.599912 48 1 0 -1.365071 7.426683 2.389940 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.904186 0.000000 3 F 8.727968 5.419683 0.000000 4 O 4.649198 4.244124 4.789950 0.000000 5 N 5.471857 3.866017 5.515447 2.843492 0.000000 6 N 5.993526 5.175469 6.092568 3.092436 1.352355 7 N 7.660604 5.274682 5.430630 4.464269 2.190562 8 N 2.553184 5.243538 7.421344 2.764465 4.375482 9 N 9.348859 12.642871 13.126224 8.980315 10.105006 10 C 7.268893 5.814174 5.997127 4.048200 2.083779 11 C 6.607254 3.970202 5.092103 3.780020 1.344179 12 C 4.096458 3.020901 5.802502 2.419217 1.447656 13 C 4.035587 2.884007 4.879467 1.404469 2.488586 14 C 2.848916 2.997879 5.891236 2.441322 3.846275 15 C 3.717699 3.808986 5.631711 2.953885 5.045644 16 C 1.733263 4.215155 7.178939 2.944327 4.279952 17 C 1.718011 6.318569 9.539298 4.985353 5.939763 18 C 2.539610 6.326692 8.790612 4.078010 5.342931 19 C 8.191611 11.531759 12.233167 7.951318 9.113876 20 C 3.986077 7.607020 9.482286 4.744745 6.035478 21 C 4.704312 8.679810 10.820091 6.054529 7.004608 22 C 6.078625 9.902039 11.610764 6.935348 7.903054 23 C 6.760625 10.171851 11.196052 6.737131 7.950946 24 C 6.292517 9.279579 9.909384 5.591290 7.111959 25 C 4.975497 7.966954 8.981350 4.462867 6.105652 26 C 5.265215 2.373887 3.622780 2.358822 2.976271 27 C 6.429389 3.622426 2.346918 2.646313 3.596907 28 C 7.599746 4.074809 1.344883 4.030574 4.596210 29 C 7.843543 3.614757 2.351562 4.944228 5.069078 30 C 6.923814 2.342255 3.608203 4.795881 4.647209 31 C 5.599947 1.354620 4.065347 3.685064 3.638073 32 H 8.069438 6.888987 6.622898 4.774494 3.125371 33 H 6.765564 3.344064 4.897259 4.260181 2.133178 34 H 4.127060 4.781731 5.735804 0.974270 3.238738 35 H 2.848858 2.275496 6.230767 3.357463 4.114811 36 H 2.453897 7.229334 10.618158 6.047900 6.865026 37 H 4.432346 8.683917 11.343123 6.555865 7.251075 38 H 6.777328 10.756368 12.649872 7.952180 8.740760 39 H 7.114987 9.724735 9.754043 5.780313 7.443982 40 H 4.914961 7.361343 7.989428 3.627594 5.629982 41 H 6.571671 4.511205 2.587087 2.247756 3.718901 42 H 8.877715 4.500892 2.596519 5.987654 6.030973 43 H 7.363156 2.555096 4.506531 5.765299 5.380670 44 H 4.130888 2.333220 6.146419 3.360553 2.075375 45 H 3.541973 3.867900 6.737319 2.709409 2.045876 46 H 4.208332 4.652222 5.517028 2.615977 5.170061 47 H 3.467251 4.384611 6.609502 3.938450 5.954731 48 H 4.613208 3.474696 4.914425 3.348183 5.237589 6 7 8 9 10 6 N 0.000000 7 N 2.261260 0.000000 8 N 4.473180 6.431946 0.000000 9 N 9.128873 11.227319 7.624289 0.000000 10 C 1.320054 1.359439 5.759584 9.917370 0.000000 11 C 2.203397 1.321513 5.649910 11.283680 2.088241 12 C 2.438234 3.602033 3.345519 9.962190 3.475027 13 C 3.300555 4.376011 2.955629 9.967325 4.273117 14 C 4.630504 5.868218 2.474324 10.036606 5.726801 15 C 5.748320 6.878711 3.182319 10.375288 6.761178 16 C 4.757034 6.436819 1.302950 8.885036 6.015913 17 C 6.083778 8.071662 2.305145 7.760272 7.401861 18 C 5.280880 7.384736 1.379649 6.862050 6.587942 19 C 8.206651 10.360997 6.482044 1.159859 9.080248 20 C 5.645522 7.872985 2.463315 5.387458 6.876363 21 C 6.530555 8.781591 3.726331 4.831205 7.723474 22 C 7.237911 9.493351 4.871029 3.508700 8.325105 23 C 7.161891 9.377361 5.079529 2.595294 8.154706 24 C 6.362305 8.529435 4.247536 3.509266 7.352852 25 C 5.553069 7.738277 2.868474 4.832021 6.673284 26 C 3.993173 4.275942 4.420621 11.308248 4.589823 27 C 4.333223 4.331946 5.187480 11.481983 4.665207 28 C 5.395016 4.861588 6.538540 12.796482 5.476126 29 C 6.088858 5.319048 7.208875 13.881504 6.153601 30 C 5.852718 5.269637 6.681952 13.747330 6.096405 31 C 4.873355 4.766697 5.351273 12.525978 5.363223 32 H 2.099294 2.151366 6.393565 9.637570 1.080836 33 H 3.231556 2.148742 6.123990 12.219998 3.147828 34 H 3.266473 5.015699 1.926273 8.129222 4.389232 35 H 5.106423 6.101102 3.316514 10.930719 6.141696 36 H 6.955522 8.969491 3.347922 7.718645 8.262743 37 H 6.896012 9.101278 4.065806 5.634870 8.114124 38 H 8.056391 10.295614 5.827851 3.491317 9.113613 39 H 6.623350 8.677596 4.887650 3.492278 7.491820 40 H 5.165223 7.235699 2.525466 5.645538 6.255965 41 H 4.126007 4.411581 4.937715 10.680991 4.472419 42 H 7.024900 6.025817 8.283583 14.883996 6.961287 43 H 6.651776 5.946958 7.440743 14.657062 6.869861 44 H 3.262658 3.968842 4.036954 10.875079 4.124942 45 H 2.522401 4.196065 2.737428 9.113420 3.756031 46 H 5.645096 6.910012 3.002230 9.651633 6.643031 47 H 6.656248 7.875453 3.486581 10.576439 7.732266 48 H 6.074679 6.861053 4.184836 11.331564 6.938819 11 12 13 14 15 11 C 0.000000 12 C 2.522697 0.000000 13 C 3.346015 1.553554 0.000000 14 C 4.760573 2.549285 1.563838 0.000000 15 C 5.839145 3.921335 2.560270 1.535517 0.000000 16 C 5.443025 2.968054 2.521217 1.506480 2.487521 17 C 7.220738 4.774887 4.810222 3.917146 4.683999 18 C 6.668185 4.355228 4.256216 3.668889 4.359710 19 C 10.329712 8.891718 8.888850 8.909361 9.277216 20 C 7.372174 5.318663 5.261167 4.931392 5.495164 21 C 8.340743 6.338543 6.491846 6.137531 6.787155 22 C 9.211519 7.410097 7.553878 7.334000 7.902606 23 C 9.214960 7.603475 7.587591 7.528090 7.942637 24 C 8.347910 6.779763 6.569625 6.589185 6.879347 25 C 7.383794 5.594597 5.322089 5.229814 5.568246 26 C 3.218318 2.512409 1.526218 2.538096 3.003513 27 C 3.605714 3.567757 2.533154 3.629258 3.682323 28 C 4.237377 4.702529 3.806448 4.778959 4.684974 29 C 4.539671 5.064374 4.351024 5.133798 5.126140 30 C 4.232564 4.383412 3.849074 4.427616 4.658829 31 C 3.575606 3.107887 2.562996 3.125086 3.625041 32 H 3.131890 4.461672 5.200899 6.636352 7.615696 33 H 1.080477 2.854924 3.538869 4.813021 5.838184 34 H 4.374596 2.655277 1.924547 2.488105 3.075907 35 H 4.872846 2.750076 2.166480 1.092112 2.154497 36 H 8.144695 5.732884 5.869242 4.953818 5.683914 37 H 8.578905 6.487866 6.781086 6.303471 7.067101 38 H 10.039165 8.262393 8.510250 8.263381 8.883006 39 H 8.601489 7.243009 6.914339 7.064436 7.216431 40 H 6.851400 5.129153 4.619199 4.608378 4.789587 41 H 3.912701 3.807848 2.725411 3.871167 3.833165 42 H 5.363165 6.108954 5.433878 6.185450 6.094001 43 H 4.887407 5.066487 4.698358 5.102189 5.371856 44 H 2.733750 1.090369 2.190347 2.807954 4.226869 45 H 3.309047 1.090314 2.180515 2.761883 4.198651 46 H 6.023339 4.220512 2.781776 2.169508 1.092031 47 H 6.795335 4.715401 3.510907 2.171532 1.092348 48 H 5.800454 4.242380 2.824855 2.173978 1.092277 16 17 18 19 20 16 C 0.000000 17 C 2.431310 0.000000 18 C 2.226558 1.365993 0.000000 19 C 7.734892 6.613665 5.702195 0.000000 20 C 3.596570 2.537512 1.474677 4.227600 0.000000 21 C 4.716934 3.034774 2.503547 3.719583 1.400248 22 C 5.972914 4.411629 3.775461 2.453548 2.420878 23 C 6.316440 5.202722 4.266767 1.435435 2.792164 24 C 5.538477 4.939351 3.764798 2.453795 2.421010 25 C 4.155865 3.756637 2.486851 3.720111 1.399861 26 C 3.866642 6.243137 5.748601 10.258969 6.749655 27 C 4.882219 7.240945 6.555058 10.498555 7.364210 28 C 6.137890 8.534804 7.909093 11.834419 8.745732 29 C 6.585733 8.991409 8.551394 12.879914 9.539362 30 C 5.874179 8.214108 7.955363 12.694207 9.079973 31 C 4.527778 6.848285 6.598237 11.451447 7.747369 32 H 6.812028 8.021181 7.118845 8.895711 7.198684 33 H 5.697787 7.609111 7.193411 11.234828 8.049691 34 H 2.453071 4.195369 3.175597 7.072091 3.772412 35 H 2.120049 4.267304 4.329113 9.790050 5.699083 36 H 3.489713 1.079779 2.208779 6.611403 2.940069 37 H 4.822892 2.753563 2.729225 4.584741 2.161137 38 H 6.859517 5.077129 4.648613 2.675365 3.403673 39 H 6.179920 5.875690 4.633380 2.675758 3.403979 40 H 3.778648 4.023025 2.686506 4.593606 2.150935 41 H 4.904140 7.143552 6.283616 9.740661 6.905709 42 H 7.650922 10.059217 9.629237 13.898575 10.611264 43 H 6.517769 8.773165 8.654875 13.585941 9.854559 44 H 3.356392 5.095751 4.951302 9.787984 6.059527 45 H 2.579442 3.930837 3.509007 8.029978 4.423346 46 H 2.771821 4.805842 4.202462 8.590634 5.102947 47 H 2.697428 4.501067 4.416738 9.468551 5.611730 48 H 3.440353 5.716486 5.412527 10.249778 6.538540 21 22 23 24 25 21 C 0.000000 22 C 1.385600 0.000000 23 C 2.407634 1.399689 0.000000 24 C 2.789236 2.426705 1.399142 0.000000 25 C 2.414394 2.789158 2.407570 1.386120 0.000000 26 C 8.005947 9.042528 8.998205 7.904911 6.702721 27 C 8.679045 9.581328 9.337881 8.132086 7.056898 28 C 10.062244 10.964633 10.698406 9.472469 8.421691 29 C 10.818412 11.820488 11.681134 10.510662 9.378386 30 C 10.293835 11.396453 11.419688 10.343319 9.121421 31 C 8.937336 10.064387 10.147798 9.122060 7.867760 32 H 7.956933 8.390515 8.114711 7.365829 6.877583 33 H 9.046853 10.005176 10.067482 9.182718 8.135295 34 H 5.091807 5.978450 5.818395 4.709303 3.526919 35 H 6.793375 8.061463 8.385717 7.534685 6.162439 36 H 2.942633 4.261982 5.272408 5.281511 4.281314 37 H 1.084398 2.133401 3.385690 3.873398 3.401978 38 H 2.146848 1.083862 2.157578 3.408481 3.872995 39 H 3.873210 3.408590 2.157018 1.083981 2.147637 40 H 3.395687 3.872710 3.390751 2.142443 1.083569 41 H 8.239232 9.026587 8.651202 7.392664 6.419314 42 H 11.896415 12.887346 12.719988 11.529871 10.419521 43 H 11.021419 12.176209 12.282801 11.252771 9.998135 44 H 6.996859 8.149190 8.469529 7.717603 6.493446 45 H 5.341679 6.429127 6.724674 6.024291 4.851538 46 H 6.461681 7.448841 7.319235 6.159576 4.928088 47 H 6.817047 7.974634 8.117544 7.145071 5.828697 48 H 7.844157 8.946307 8.938164 7.824780 6.542691 26 27 28 29 30 26 C 0.000000 27 C 1.393748 0.000000 28 C 2.405792 1.385309 0.000000 29 C 2.825207 2.428901 1.384948 0.000000 30 C 2.443018 2.785969 2.380735 1.390394 0.000000 31 C 1.394882 2.378962 2.720502 2.394064 1.384310 32 H 5.559965 5.493010 6.270575 7.038012 7.091428 33 H 3.049724 3.543331 3.918139 3.899753 3.446038 34 H 3.196779 3.609148 4.993490 5.876988 5.634945 35 H 2.758441 4.040141 4.998674 5.055723 4.099491 36 H 7.296785 8.316137 9.604963 10.031200 9.209419 37 H 8.304618 9.118425 10.487243 11.129031 10.480126 38 H 10.013853 10.597466 11.981651 12.807374 12.337619 39 H 8.131974 8.174715 9.462049 10.593045 10.567325 40 H 5.898297 6.137679 7.480741 8.486336 8.320391 41 H 2.146033 1.081634 2.145997 3.402901 3.867496 42 H 3.908187 3.404872 2.147688 1.083161 2.162228 43 H 3.410123 3.868862 3.377272 2.162208 1.083386 44 H 2.752615 3.992841 4.928389 4.987641 4.058974 45 H 3.461353 4.469151 5.690070 6.121636 5.430960 46 H 3.332381 3.678407 4.770642 5.476087 5.248255 47 H 4.010174 4.742996 5.666715 5.989916 5.425478 48 H 2.668743 3.205874 3.956651 4.270886 3.875555 31 32 33 34 35 31 C 0.000000 32 H 6.400096 0.000000 33 H 2.983958 4.162711 0.000000 34 H 4.434784 5.025048 4.939612 0.000000 35 H 2.823850 7.125635 4.718078 3.490955 0.000000 36 H 7.845943 8.835243 8.537947 5.235597 5.212377 37 H 9.101467 8.414727 9.218539 5.622295 6.806270 38 H 10.990915 9.136994 10.836922 6.999173 8.928233 39 H 9.422534 7.413676 9.462862 4.995919 8.072180 40 H 7.124742 6.524641 7.563064 2.752363 5.623851 41 H 3.367019 5.154874 4.126252 3.169553 4.522632 42 H 3.386795 7.796481 4.661757 6.930401 6.063009 43 H 2.135601 7.884000 3.961958 6.556516 4.572188 44 H 2.821618 5.160997 2.696293 3.633679 2.562700 45 H 4.113827 4.605310 3.796742 2.539854 3.070270 46 H 4.258916 7.389743 6.180060 2.647933 3.061397 47 H 4.432652 8.586422 6.758232 3.889117 2.512494 48 H 3.076715 7.833387 5.640737 3.742944 2.474016 36 37 38 39 40 36 H 0.000000 37 H 2.336595 0.000000 38 H 4.726902 2.457382 0.000000 39 H 6.291874 4.957339 4.303469 0.000000 40 H 4.747498 4.298100 4.956555 2.472111 0.000000 41 H 8.219289 8.790118 10.065038 7.332802 5.455389 42 H 11.095125 12.212102 13.878739 11.571488 9.507768 43 H 9.719427 11.124013 13.085608 11.529173 9.238627 44 H 5.985843 7.000247 8.945388 8.242286 6.075894 45 H 4.836355 5.447366 7.241139 6.598843 4.561236 46 H 5.816704 6.899160 8.475779 6.380835 4.040750 47 H 5.393036 7.007448 8.908451 7.556094 5.157896 48 H 6.714304 8.125856 9.936804 8.085823 5.700271 41 42 43 44 45 41 H 0.000000 42 H 4.287890 0.000000 43 H 4.950475 2.518497 0.000000 44 H 4.475655 5.984590 4.538771 0.000000 45 H 4.538520 7.176803 6.087507 1.771952 0.000000 46 H 3.518028 6.435959 6.082682 4.762090 4.411311 47 H 4.911877 6.909364 6.005897 4.906928 4.853003 48 H 3.563897 5.172117 4.573739 4.424127 4.756239 46 47 48 46 H 0.000000 47 H 1.775963 0.000000 48 H 1.774635 1.771164 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2319111 0.0729740 0.0655472 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.4790985100 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4366422817 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-13308.chk" B after Tr= -0.000010 -0.000004 0.000010 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 6.66D-15 for 3660. Iteration 1 A*A^-1 deviation from orthogonality is 2.58D-15 for 3661 3554. Iteration 1 A^-1*A deviation from unit magnitude is 6.66D-15 for 3660. Iteration 1 A^-1*A deviation from orthogonality is 3.11D-15 for 2802 2683. Error on total polarization charges = 0.01037 SCF Done: E(RwB97XD) = -1794.99735037 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 0.000000067 0.000002454 0.000000401 2 9 0.000000997 0.000001631 0.000000659 3 9 -0.000000761 -0.000000756 -0.000001055 4 8 -0.000000438 -0.000002237 0.000000617 5 7 0.000003138 0.000001168 -0.000001931 6 7 0.000002439 -0.000000794 0.000000586 7 7 0.000002158 -0.000002592 -0.000000908 8 7 -0.000000165 0.000000697 0.000001743 9 7 -0.000000475 -0.000002945 -0.000002324 10 6 0.000002227 -0.000001921 0.000000419 11 6 0.000000033 0.000000114 0.000000446 12 6 -0.000001430 -0.000001116 0.000001131 13 6 -0.000000897 0.000001126 -0.000000441 14 6 -0.000000831 0.000001147 0.000001144 15 6 -0.000001479 0.000002545 0.000000276 16 6 0.000000093 0.000001834 0.000000076 17 6 0.000000567 0.000000868 0.000000796 18 6 -0.000000003 0.000000408 0.000000094 19 6 0.000001278 -0.000003362 -0.000000311 20 6 0.000000169 -0.000000355 -0.000000431 21 6 -0.000000037 0.000000363 -0.000000256 22 6 0.000000687 -0.000001508 -0.000000055 23 6 -0.000000927 -0.000001174 -0.000001663 24 6 0.000000110 -0.000001611 -0.000001185 25 6 -0.000001348 -0.000001392 -0.000001346 26 6 -0.000000754 -0.000000115 0.000000395 27 6 -0.000000398 -0.000000151 -0.000000596 28 6 -0.000001765 0.000000252 0.000000970 29 6 -0.000000843 0.000000529 -0.000000754 30 6 -0.000000295 0.000001326 0.000001480 31 6 -0.000000582 0.000002018 0.000001211 32 1 0.000002591 -0.000002287 -0.000001068 33 1 0.000001742 0.000000088 0.000000646 34 1 -0.000001010 0.000000798 -0.000001921 35 1 -0.000000329 0.000002037 0.000001124 36 1 0.000000787 0.000001401 0.000000960 37 1 0.000000941 -0.000000009 0.000000099 38 1 0.000000986 -0.000001176 -0.000000266 39 1 -0.000000921 -0.000002361 -0.000001694 40 1 -0.000001025 -0.000000907 -0.000000552 41 1 -0.000000936 -0.000000600 -0.000000679 42 1 -0.000001225 0.000000910 0.000000483 43 1 0.000000036 0.000001916 0.000001089 44 1 0.000002239 0.000000731 0.000000669 45 1 0.000001226 0.000000119 0.000000768 46 1 -0.000001584 0.000000090 -0.000000015 47 1 -0.000002025 0.000001847 0.000000659 48 1 -0.000002029 0.000000951 0.000000509 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003362 RMS 0.000001263 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000001827 RMS 0.000000437 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= 8.00D-11 DEPred=-5.80D-11 R=-1.38D+00 Trust test=-1.38D+00 RLast= 1.64D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 0 -1 0 0 0 -1 ITU= 0 0 0 -1 0 0 0 0 0 0 -1 0 1 -1 1 1 1 0 -1 0 ITU= 0 Eigenvalues --- 0.00000 0.00263 0.00290 0.00434 0.00765 Eigenvalues --- 0.00842 0.01121 0.01192 0.01596 0.01744 Eigenvalues --- 0.01807 0.01858 0.02037 0.02068 0.02117 Eigenvalues --- 0.02142 0.02155 0.02173 0.02191 0.02201 Eigenvalues --- 0.02213 0.02230 0.02242 0.02253 0.02254 Eigenvalues --- 0.02268 0.02289 0.02358 0.02439 0.02472 Eigenvalues --- 0.02755 0.02946 0.04018 0.04287 0.04612 Eigenvalues --- 0.04779 0.05047 0.05373 0.05502 0.05605 Eigenvalues --- 0.05660 0.06170 0.06613 0.06963 0.07355 Eigenvalues --- 0.08006 0.08426 0.08669 0.09395 0.12337 Eigenvalues --- 0.13753 0.14946 0.15335 0.15709 0.15814 Eigenvalues --- 0.15984 0.15999 0.16005 0.16008 0.16012 Eigenvalues --- 0.16046 0.16065 0.16215 0.17182 0.18263 Eigenvalues --- 0.19478 0.19686 0.21182 0.21819 0.21945 Eigenvalues --- 0.22674 0.22828 0.22891 0.23650 0.23854 Eigenvalues --- 0.24133 0.24543 0.24673 0.24719 0.24923 Eigenvalues --- 0.25118 0.25427 0.25783 0.26511 0.27404 Eigenvalues --- 0.28902 0.29206 0.29953 0.30159 0.31709 Eigenvalues --- 0.32596 0.32978 0.34379 0.34563 0.34626 Eigenvalues --- 0.34721 0.34893 0.35169 0.35398 0.35498 Eigenvalues --- 0.35549 0.35557 0.35577 0.35595 0.35655 Eigenvalues --- 0.35875 0.36071 0.36225 0.36743 0.37346 Eigenvalues --- 0.38863 0.40067 0.41084 0.42253 0.42736 Eigenvalues --- 0.42994 0.43677 0.45631 0.45879 0.46212 Eigenvalues --- 0.46697 0.46882 0.47211 0.47257 0.47988 Eigenvalues --- 0.48117 0.48862 0.50165 0.51112 0.51660 Eigenvalues --- 0.52734 0.53746 0.53996 0.56262 0.59869 Eigenvalues --- 0.63700 0.67621 1.28234 Eigenvalue 1 is 3.40D-07 Eigenvector: D18 D19 D15 D16 D17 1 0.35267 0.34968 0.32145 0.31846 0.29543 D14 D7 D6 D5 D76 1 0.26421 -0.23561 -0.23396 -0.22682 -0.15294 En-DIIS/RFO-DIIS IScMMF= 0 using points: 41 40 39 38 37 RFO step: Lambda=-9.18452903D-11. DidBck=T Rises=F RFO-DIIS coefs: 0.13593 0.49905 0.07390 0.00681 0.28430 Iteration 1 RMS(Cart)= 0.00003953 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27539 0.00000 0.00000 0.00000 0.00000 3.27539 R2 3.24657 0.00000 0.00000 0.00000 0.00000 3.24657 R3 2.55986 0.00000 0.00000 0.00000 0.00000 2.55986 R4 2.54146 0.00000 0.00000 0.00000 0.00000 2.54146 R5 2.65406 0.00000 0.00000 0.00000 0.00000 2.65406 R6 1.84110 0.00000 0.00000 0.00000 0.00000 1.84110 R7 2.55558 0.00000 0.00000 0.00000 0.00000 2.55558 R8 2.54013 0.00000 0.00000 0.00000 0.00000 2.54013 R9 2.73567 0.00000 0.00001 0.00000 0.00001 2.73568 R10 2.49454 0.00000 0.00000 0.00000 0.00000 2.49454 R11 2.56897 0.00000 0.00000 0.00000 0.00000 2.56897 R12 2.49730 0.00000 0.00000 0.00000 0.00000 2.49730 R13 2.46222 0.00000 0.00000 0.00000 0.00000 2.46222 R14 2.60716 0.00000 0.00000 0.00000 0.00000 2.60716 R15 2.19182 0.00000 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D107 -3.13280 0.00000 0.00000 0.00000 0.00000 -3.13280 D108 -0.00194 0.00000 0.00000 0.00000 0.00001 -0.00194 D109 3.13917 0.00000 0.00000 0.00000 0.00000 3.13917 D110 -0.00043 0.00000 0.00000 0.00000 0.00000 -0.00043 D111 0.00235 0.00000 0.00000 0.00000 0.00000 0.00235 D112 -3.13725 0.00000 0.00000 0.00000 0.00000 -3.13725 D113 -3.14043 0.00000 0.00000 0.00000 0.00001 -3.14042 D114 0.00062 0.00000 0.00000 0.00000 0.00000 0.00062 D115 -0.00084 0.00000 0.00001 0.00000 0.00001 -0.00083 D116 3.14022 0.00000 0.00000 0.00000 0.00000 3.14022 D117 0.00069 0.00000 0.00000 0.00000 0.00000 0.00069 D118 3.14116 0.00000 0.00000 0.00000 0.00000 3.14116 D119 -3.14036 0.00000 0.00000 0.00000 0.00000 -3.14035 D120 0.00012 0.00000 0.00000 0.00000 0.00000 0.00012 D121 3.13176 0.00000 0.00000 0.00000 0.00000 3.13176 D122 0.00072 0.00000 0.00000 0.00000 0.00000 0.00071 D123 -0.00873 0.00000 0.00000 0.00000 0.00000 -0.00873 D124 -3.13978 0.00000 0.00000 0.00000 0.00000 -3.13978 Item Value Threshold Converged? Maximum Force 0.000002 0.000002 NO RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000181 0.000006 NO RMS Displacement 0.000040 0.000004 NO Predicted change in Energy=-1.447913D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992913 7.927662 6.677234 2 9 0 -2.007024 10.812349 2.835656 3 9 0 2.412024 9.469446 -0.000114 4 8 0 1.072976 8.393431 4.471208 5 7 0 1.117257 11.169685 5.084447 6 7 0 2.151755 10.906534 5.914768 7 7 0 2.699685 12.550814 4.462386 8 7 0 -0.511390 7.358186 6.486221 9 7 0 3.789822 4.281937 11.978591 10 6 0 3.071518 11.759293 5.503208 11 6 0 1.464097 12.145288 4.227291 12 6 0 -0.104890 10.396141 5.145312 13 6 0 -0.064491 9.169024 4.193429 14 6 0 -1.365208 8.319449 4.372158 15 6 0 -1.373779 7.104251 3.433525 16 6 0 -1.499392 7.859303 5.800354 17 6 0 -2.209271 7.235633 8.040526 18 6 0 -0.890952 7.007091 7.765321 19 6 0 2.997873 4.744281 11.268432 20 6 0 0.109685 6.428974 8.681388 21 6 0 -0.108392 6.398455 10.064214 22 6 0 0.832834 5.843623 10.916354 23 6 0 2.017527 5.316196 10.389617 24 6 0 2.251295 5.348944 9.010530 25 6 0 1.300606 5.902604 8.167332 26 6 0 0.062450 9.652388 2.751353 27 6 0 1.187972 9.325459 1.997131 28 6 0 1.313250 9.799684 0.701563 29 6 0 0.352934 10.600275 0.105804 30 6 0 -0.775604 10.932589 0.846862 31 6 0 -0.899272 10.457754 2.141293 32 1 0 4.042589 11.816614 5.974317 33 1 0 0.794643 12.524686 3.468793 34 1 0 0.904671 7.946526 5.320412 35 1 0 -2.219806 8.957045 4.135849 36 1 0 -2.757789 7.022004 8.945741 37 1 0 -1.011571 6.825572 10.485828 38 1 0 0.658248 5.825468 11.985909 39 1 0 3.170016 4.940457 8.605431 40 1 0 1.475425 5.924272 7.098179 41 1 0 1.961282 8.705435 2.430138 42 1 0 0.485437 10.953812 -0.909426 43 1 0 -1.558930 11.555865 0.432551 44 1 0 -0.946211 11.045176 4.900700 45 1 0 -0.210298 10.061437 6.177614 46 1 0 -0.494604 6.482334 3.614642 47 1 0 -2.270385 6.502893 3.599933 48 1 0 -1.365064 7.426667 2.389954 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.904194 0.000000 3 F 8.727968 5.419683 0.000000 4 O 4.649189 4.244125 4.789945 0.000000 5 N 5.471854 3.865990 5.515433 2.843521 0.000000 6 N 5.993551 5.175447 6.092519 3.092461 1.352357 7 N 7.660598 5.274620 5.430606 4.464312 2.190560 8 N 2.553184 5.243547 7.421342 2.764458 4.375498 9 N 9.348861 12.642902 13.126231 8.980337 10.105093 10 C 7.268911 5.814132 5.997073 4.048237 2.083779 11 C 6.607233 3.970146 5.092117 3.780066 1.344178 12 C 4.096444 3.020903 5.802502 2.419221 1.447659 13 C 4.035582 2.884008 4.879466 1.404470 2.488592 14 C 2.848912 2.997886 5.891243 2.441316 3.846275 15 C 3.717694 3.808995 5.631725 2.953876 5.045648 16 C 1.733262 4.215163 7.178939 2.944317 4.279953 17 C 1.718012 6.318582 9.539297 4.985347 5.939778 18 C 2.539611 6.326705 8.790609 4.078006 5.342955 19 C 8.191614 11.531789 12.233173 7.951338 9.113956 20 C 3.986078 7.607037 9.482284 4.744749 6.035522 21 C 4.704313 8.679822 10.820082 6.054526 7.004636 22 C 6.078627 9.902056 11.610758 6.935352 7.903099 23 C 6.760625 10.171875 11.196054 6.737145 7.951016 24 C 6.292517 9.279609 9.909393 5.591313 7.112046 25 C 4.975496 7.966981 8.981358 4.462889 6.105731 26 C 5.265213 2.373887 3.622780 2.358821 2.976262 27 C 6.429387 3.622426 2.346918 2.646310 3.596900 28 C 7.599747 4.074808 1.344884 4.030570 4.596193 29 C 7.843548 3.614757 2.351563 4.944226 5.069053 30 C 6.923820 2.342254 3.608203 4.795879 4.647179 31 C 5.599952 1.354619 4.065349 3.685063 3.638047 32 H 8.069469 6.888945 6.622821 4.774528 3.125373 33 H 6.765523 3.343994 4.897319 4.260231 2.133177 34 H 4.127044 4.781728 5.735799 0.974268 3.238769 35 H 2.848853 2.275507 6.230778 3.357460 4.114803 36 H 2.453899 7.229350 10.618157 6.047894 6.865044 37 H 4.432348 8.683920 11.343106 6.555851 7.251079 38 H 6.777332 10.756383 12.649863 7.952180 8.740796 39 H 7.114986 9.724770 9.754060 5.780347 7.444087 40 H 4.914958 7.361375 7.989445 3.627629 5.630076 41 H 6.571667 4.511206 2.587085 2.247754 3.718906 42 H 8.877721 4.500890 2.596523 5.987652 6.030946 43 H 7.363167 2.555096 4.506531 5.765298 5.380636 44 H 4.130855 2.333225 6.146433 3.360555 2.075371 45 H 3.541972 3.867917 6.737311 2.709402 2.045881 46 H 4.208325 4.652233 5.517045 2.615971 5.170076 47 H 3.467246 4.384620 6.609518 3.938441 5.954733 48 H 4.613206 3.474710 4.914444 3.348177 5.237595 6 7 8 9 10 6 N 0.000000 7 N 2.261260 0.000000 8 N 4.473217 6.431974 0.000000 9 N 9.128992 11.227469 7.624294 0.000000 10 C 1.320054 1.359439 5.759625 9.917530 0.000000 11 C 2.203398 1.321514 5.649925 11.283791 2.088243 12 C 2.438240 3.602033 3.345512 9.962228 3.475031 13 C 3.300560 4.376015 2.955630 9.967352 4.273122 14 C 4.630517 5.868215 2.474327 10.036616 5.726809 15 C 5.748332 6.878714 3.182319 10.375278 6.761189 16 C 4.757056 6.436822 1.302951 8.885041 6.015932 17 C 6.083824 8.071684 2.305143 7.760271 7.401907 18 C 5.280934 7.384775 1.379649 6.862052 6.588000 19 C 8.206765 10.361135 6.482049 1.159858 9.080397 20 C 5.645598 7.873055 2.463316 5.387460 6.876451 21 C 6.530616 8.781645 3.726328 4.831208 7.723547 22 C 7.237989 9.493431 4.871028 3.508702 8.325203 23 C 7.161995 9.377478 5.079531 2.595296 8.154838 24 C 6.362425 8.529572 4.247542 3.509267 7.353003 25 C 5.553181 7.738394 2.868481 4.832023 6.673417 26 C 3.993153 4.275922 4.420622 11.308270 4.589798 27 C 4.333192 4.331936 5.187478 11.481998 4.665176 28 C 5.394971 4.861554 6.538539 12.796496 5.476073 29 C 6.088810 5.318989 7.208878 13.881523 6.153535 30 C 5.852674 5.269564 6.681956 13.747352 6.096340 31 C 4.873324 4.766640 5.351278 12.526003 5.363175 32 H 2.099296 2.151366 6.393617 9.637767 1.080837 33 H 3.231557 2.148742 6.123995 12.220093 3.147829 34 H 3.266516 5.015750 1.926262 8.129247 4.389286 35 H 5.106428 6.101081 3.316517 10.930731 6.141692 36 H 6.955573 8.969516 3.347920 7.718638 8.262794 37 H 6.896048 9.101301 4.065798 5.634873 8.114168 38 H 8.056460 10.295685 5.827850 3.491317 9.113701 39 H 6.623488 8.677762 4.887659 3.492280 7.491996 40 H 5.165347 7.235832 2.525477 5.645540 6.256110 41 H 4.125986 4.411599 4.937711 10.681004 4.472408 42 H 7.024847 6.025751 8.283586 14.884014 6.961214 43 H 6.651730 5.946872 7.440751 14.657088 6.869788 44 H 3.262661 3.968831 4.036935 10.875108 4.124940 45 H 2.522414 4.196070 2.737418 9.113447 3.756042 46 H 5.645117 6.910036 3.002227 9.651616 6.643057 47 H 6.656263 7.875453 3.486582 10.576420 7.732278 48 H 6.074686 6.861052 4.184837 11.331555 6.938823 11 12 13 14 15 11 C 0.000000 12 C 2.522696 0.000000 13 C 3.346024 1.553554 0.000000 14 C 4.760567 2.549278 1.563837 0.000000 15 C 5.839149 3.921331 2.560269 1.535517 0.000000 16 C 5.443019 2.968040 2.521213 1.506480 2.487521 17 C 7.220742 4.774882 4.810222 3.917145 4.683991 18 C 6.668206 4.355226 4.256219 3.668890 4.359704 19 C 10.329813 8.891752 8.888874 8.909371 9.277207 20 C 7.372221 5.318673 5.261177 4.931396 5.495155 21 C 8.340772 6.338541 6.491848 6.137532 6.787148 22 C 9.211571 7.410106 7.553887 7.334003 7.902598 23 C 9.215044 7.603501 7.587610 7.528096 7.942626 24 C 8.348014 6.779802 6.569652 6.589194 6.879335 25 C 7.383885 5.594632 5.322114 5.229823 5.568234 26 C 3.218316 2.512411 1.526217 2.538098 3.003518 27 C 3.605731 3.567758 2.533153 3.629262 3.682332 28 C 4.237378 4.702529 3.806446 4.778964 4.684987 29 C 4.539648 5.064377 4.351023 5.133805 5.126154 30 C 4.232518 4.383413 3.849072 4.427623 4.658842 31 C 3.575566 3.107888 2.562996 3.125093 3.625052 32 H 3.131892 4.461679 5.200904 6.636365 7.615710 33 H 1.080477 2.854922 3.538881 4.813008 5.838186 34 H 4.374640 2.655275 1.924543 2.488093 3.075891 35 H 4.872822 2.750070 2.166479 1.092112 2.154499 36 H 8.144699 5.732882 5.869243 4.953817 5.683904 37 H 8.578904 6.487846 6.781078 6.303466 7.067095 38 H 10.039206 8.262396 8.510256 8.263384 8.883000 39 H 8.601619 7.243060 6.914374 7.064448 7.216418 40 H 6.851508 5.129200 4.619234 4.608389 4.789572 41 H 3.912740 3.807850 2.725411 3.871171 3.833172 42 H 5.363139 6.108955 5.433877 6.185458 6.094016 43 H 4.887347 5.066488 4.698357 5.102198 5.371871 44 H 2.733735 1.090368 2.190345 2.807936 4.226856 45 H 3.309047 1.090315 2.180517 2.761886 4.198651 46 H 6.023363 4.220511 2.781779 2.169510 1.092032 47 H 6.795333 4.715394 3.510906 2.171532 1.092349 48 H 5.800461 4.242383 2.824858 2.173981 1.092277 16 17 18 19 20 16 C 0.000000 17 C 2.431310 0.000000 18 C 2.226558 1.365993 0.000000 19 C 7.734897 6.613665 5.702197 0.000000 20 C 3.596572 2.537511 1.474677 4.227602 0.000000 21 C 4.716933 3.034777 2.503547 3.719586 1.400249 22 C 5.972915 4.411631 3.775461 2.453550 2.420879 23 C 6.316443 5.202719 4.266767 1.435438 2.792164 24 C 5.538482 4.939347 3.764799 2.453796 2.421010 25 C 4.155870 3.756632 2.486852 3.720113 1.399861 26 C 3.866640 6.243138 5.748603 10.258989 6.749662 27 C 4.882217 7.240944 6.555057 10.498569 7.364212 28 C 6.137890 8.534805 7.909093 11.834431 8.745733 29 C 6.585737 8.991414 8.551398 12.879931 9.539369 30 C 5.874184 8.214115 7.955370 12.694227 9.079983 31 C 4.527783 6.848293 6.598244 11.451470 7.747380 32 H 6.812057 8.021245 7.118920 8.895896 7.198793 33 H 5.697769 7.609095 7.193415 11.234914 8.049721 34 H 2.453054 4.195358 3.175591 7.072115 3.772417 35 H 2.120049 4.267303 4.329115 9.790061 5.699087 36 H 3.489712 1.079779 2.208777 6.611397 2.940064 37 H 4.822887 2.753568 2.729223 4.584744 2.161136 38 H 6.859518 5.077133 4.648615 2.675366 3.403674 39 H 6.179927 5.875685 4.633381 2.675760 3.403979 40 H 3.778655 4.023018 2.686506 4.593608 2.150935 41 H 4.904137 7.143549 6.283612 9.740672 6.905708 42 H 7.650927 10.059223 9.629241 13.898591 10.611271 43 H 6.517777 8.773177 8.654886 13.585965 9.854572 44 H 3.356363 5.095729 4.951286 9.788008 6.059525 45 H 2.579435 3.930841 3.509007 8.030002 4.423354 46 H 2.771819 4.805829 4.202451 8.590618 5.102933 47 H 2.697430 4.501056 4.416730 9.468534 5.611718 48 H 3.440356 5.716481 5.412522 10.249770 6.538534 21 22 23 24 25 21 C 0.000000 22 C 1.385601 0.000000 23 C 2.407635 1.399689 0.000000 24 C 2.789237 2.426706 1.399143 0.000000 25 C 2.414395 2.789160 2.407571 1.386120 0.000000 26 C 8.005948 9.042534 8.998220 7.904933 6.702742 27 C 8.679040 9.581328 9.337889 8.132103 7.056913 28 C 10.062239 10.964633 10.698414 9.472483 8.421704 29 C 10.818412 11.820492 11.681146 10.510680 9.378403 30 C 10.293839 11.396461 11.419704 10.343340 9.121441 31 C 8.937341 10.064397 10.147817 9.122084 7.867783 32 H 7.957031 8.390642 8.114874 7.366008 6.877740 33 H 9.046864 10.005210 10.067550 9.182807 8.135370 34 H 5.091805 5.978456 5.818413 4.709331 3.526945 35 H 6.793376 8.061468 8.385725 7.534696 6.162449 36 H 2.942635 4.261980 5.272400 5.281501 4.281302 37 H 1.084398 2.133402 3.385691 3.873400 3.401978 38 H 2.146850 1.083862 2.157578 3.408482 3.872996 39 H 3.873211 3.408591 2.157019 1.083981 2.147638 40 H 3.395687 3.872711 3.390752 2.142443 1.083569 41 H 8.239224 9.026584 8.651208 7.392679 6.419327 42 H 11.896415 12.887350 12.720000 11.529889 10.419537 43 H 11.021427 12.176221 12.282820 11.252795 9.998157 44 H 6.996845 8.149188 8.469544 7.717630 6.493468 45 H 5.341674 6.429132 6.724692 6.024321 4.851567 46 H 6.461669 7.448829 7.319219 6.159557 4.928068 47 H 6.817040 7.974624 8.117527 7.145050 5.828676 48 H 7.844151 8.946301 8.938155 7.824769 6.542681 26 27 28 29 30 26 C 0.000000 27 C 1.393748 0.000000 28 C 2.405792 1.385308 0.000000 29 C 2.825208 2.428901 1.384949 0.000000 30 C 2.443018 2.785968 2.380735 1.390395 0.000000 31 C 1.394882 2.378963 2.720502 2.394065 1.384310 32 H 5.559935 5.492968 6.270505 7.037931 7.091353 33 H 3.049741 3.543381 3.918182 3.899764 3.446009 34 H 3.196774 3.609143 4.993485 5.876983 5.634940 35 H 2.758446 4.040148 4.998684 5.055735 4.099503 36 H 7.296787 8.316136 9.604963 10.031206 9.209428 37 H 8.304608 9.118411 10.487229 11.129023 10.480122 38 H 10.013856 10.597463 11.981647 12.807376 12.337625 39 H 8.132004 8.174740 9.462071 10.593071 10.567353 40 H 5.898325 6.137702 7.480762 8.486359 8.320417 41 H 2.146034 1.081634 2.145996 3.402900 3.867496 42 H 3.908187 3.404873 2.147690 1.083161 2.162226 43 H 3.410123 3.868862 3.377271 2.162207 1.083386 44 H 2.752625 3.992853 4.928403 4.987658 4.058988 45 H 3.461355 4.469146 5.690066 6.121638 5.430967 46 H 3.332390 3.678419 4.770658 5.476103 5.248270 47 H 4.010178 4.743005 5.666729 5.989932 5.425493 48 H 2.668753 3.205888 3.956670 4.270907 3.875575 31 32 33 34 35 31 C 0.000000 32 H 6.400044 0.000000 33 H 2.983925 4.162712 0.000000 34 H 4.434780 5.025107 4.939650 0.000000 35 H 2.823861 7.125636 4.718043 3.490945 0.000000 36 H 7.845952 8.835315 8.537929 5.235587 5.212376 37 H 9.101463 8.414795 9.218519 5.622282 6.806266 38 H 10.990924 9.137112 10.836945 6.999176 8.928237 39 H 9.422566 7.413884 9.462979 4.995957 8.072194 40 H 7.124771 6.524805 7.563158 2.752404 5.623864 41 H 3.367020 5.154849 4.126321 3.169550 4.522638 42 H 3.386795 7.796389 4.661765 6.930397 6.063021 43 H 2.135602 7.883918 3.961904 6.556511 4.572203 44 H 2.821629 5.160998 2.696271 3.633670 2.562681 45 H 4.113835 4.605325 3.796737 2.539843 3.070279 46 H 4.258930 7.389772 6.180085 2.647920 3.061401 47 H 4.432664 8.586441 6.758224 3.889101 2.512494 48 H 3.076733 7.833390 5.640747 3.742931 2.474023 36 37 38 39 40 36 H 0.000000 37 H 2.336607 0.000000 38 H 4.726905 2.457386 0.000000 39 H 6.291862 4.957340 4.303470 0.000000 40 H 4.747484 4.298100 4.956556 2.472112 0.000000 41 H 8.219285 8.790101 10.065031 7.332826 5.455412 42 H 11.095132 12.212093 13.878741 11.571513 9.507791 43 H 9.719442 11.124013 13.085618 11.529202 9.238654 44 H 5.985824 7.000214 8.945380 8.242327 6.075927 45 H 4.836361 5.447345 7.241139 6.598882 4.561275 46 H 5.816689 6.899150 8.475768 6.380814 4.040727 47 H 5.393023 7.007445 8.908445 7.556069 5.157869 48 H 6.714297 8.125851 9.936800 8.085811 5.700259 41 42 43 44 45 41 H 0.000000 42 H 4.287891 0.000000 43 H 4.950474 2.518493 0.000000 44 H 4.475665 5.984607 4.538786 0.000000 45 H 4.538510 7.176805 6.087518 1.771954 0.000000 46 H 3.518040 6.435977 6.082698 4.762082 4.411308 47 H 4.911886 6.909382 6.005914 4.906910 4.853003 48 H 3.563908 5.172138 4.573761 4.424126 4.756246 46 47 48 46 H 0.000000 47 H 1.775962 0.000000 48 H 1.774635 1.771162 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2319116 0.0729735 0.0655470 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.4774356088 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4349793918 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-13308.chk" B after Tr= 0.000002 0.000008 -0.000011 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 5.88D-15 for 3655. Iteration 1 A*A^-1 deviation from orthogonality is 2.30D-15 for 3666 3576. Iteration 1 A^-1*A deviation from unit magnitude is 5.66D-15 for 3655. Iteration 1 A^-1*A deviation from orthogonality is 2.45D-15 for 1331 711. Error on total polarization charges = 0.01037 SCF Done: E(RwB97XD) = -1794.99735037 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 0.000000059 0.000001934 0.000001274 2 9 0.000000431 0.000001754 0.000001291 3 9 -0.000001502 -0.000000578 -0.000000731 4 8 -0.000000291 -0.000000396 -0.000000341 5 7 0.000001598 -0.000000528 0.000000301 6 7 0.000001612 -0.000001234 -0.000000366 7 7 0.000002389 -0.000001213 -0.000000211 8 7 -0.000000336 0.000000190 0.000000425 9 7 0.000000052 -0.000003049 -0.000001892 10 6 0.000001848 -0.000001718 -0.000000691 11 6 0.000001779 -0.000000902 -0.000000210 12 6 0.000000988 0.000000500 0.000000562 13 6 -0.000000014 0.000000622 0.000000241 14 6 -0.000000661 0.000001259 0.000000427 15 6 -0.000001787 0.000001527 0.000000471 16 6 -0.000000393 0.000001108 0.000000580 17 6 0.000000250 0.000001284 0.000000833 18 6 -0.000000115 0.000000467 0.000000324 19 6 -0.000000130 -0.000002586 -0.000001586 20 6 -0.000000087 -0.000000278 -0.000000238 21 6 0.000000311 -0.000000373 -0.000000243 22 6 0.000000518 -0.000001212 -0.000000431 23 6 -0.000000133 -0.000001711 -0.000001126 24 6 -0.000000465 -0.000001650 -0.000001175 25 6 -0.000000628 -0.000000884 -0.000000866 26 6 -0.000000325 0.000000547 0.000000177 27 6 -0.000000812 -0.000000030 -0.000000386 28 6 -0.000001131 0.000000053 -0.000000033 29 6 -0.000000853 0.000000726 0.000000179 30 6 -0.000000258 0.000001378 0.000000756 31 6 -0.000000245 0.000001294 0.000000748 32 1 0.000002249 -0.000002428 -0.000001013 33 1 0.000001714 0.000000065 0.000000260 34 1 -0.000000473 -0.000000324 -0.000000275 35 1 -0.000000264 0.000001829 0.000001027 36 1 0.000000525 0.000001447 0.000000998 37 1 0.000000935 -0.000000006 0.000000235 38 1 0.000000906 -0.000001195 -0.000000520 39 1 -0.000000970 -0.000002151 -0.000001599 40 1 -0.000001006 -0.000000902 -0.000000773 41 1 -0.000001097 -0.000000597 -0.000000608 42 1 -0.000000992 0.000000815 0.000000314 43 1 -0.000000082 0.000001906 0.000001221 44 1 0.000001423 0.000000769 0.000000879 45 1 0.000001230 0.000000313 0.000000407 46 1 -0.000001877 0.000000682 0.000000041 47 1 -0.000001987 0.000001951 0.000000748 48 1 -0.000001907 0.000001525 0.000000597 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003049 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 0.000000677 RMS 0.000000143 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= -2.23D-10 DEPred=-1.45D-10 R= 1.54D+00 Trust test= 1.54D+00 RLast= 1.21D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 0 -1 0 0 0 ITU= -1 0 0 0 -1 0 0 0 0 0 0 -1 0 1 -1 1 1 1 0 -1 ITU= 0 0 Eigenvalues --- -10.57199 -0.02613 -0.00918 0.00000 0.00009 Eigenvalues --- 0.00317 0.00355 0.00465 0.00749 0.01181 Eigenvalues --- 0.01254 0.01585 0.01729 0.01829 0.01881 Eigenvalues --- 0.01963 0.02023 0.02073 0.02136 0.02159 Eigenvalues --- 0.02174 0.02190 0.02213 0.02217 0.02231 Eigenvalues --- 0.02243 0.02247 0.02258 0.02264 0.02280 Eigenvalues --- 0.02397 0.02453 0.02545 0.02695 0.03247 Eigenvalues --- 0.04028 0.04288 0.04307 0.04461 0.05220 Eigenvalues --- 0.05466 0.05556 0.05688 0.05864 0.06427 Eigenvalues --- 0.07231 0.08229 0.08608 0.08847 0.09450 Eigenvalues --- 0.10226 0.12191 0.13393 0.14841 0.15341 Eigenvalues --- 0.15600 0.15981 0.15996 0.16002 0.16006 Eigenvalues --- 0.16011 0.16014 0.16096 0.16229 0.16429 Eigenvalues --- 0.17233 0.18693 0.19177 0.20159 0.21639 Eigenvalues --- 0.22009 0.22549 0.22649 0.22991 0.23153 Eigenvalues --- 0.23564 0.23933 0.24201 0.24609 0.24778 Eigenvalues --- 0.24849 0.25020 0.25302 0.25796 0.26222 Eigenvalues --- 0.26566 0.27644 0.28635 0.29100 0.30214 Eigenvalues --- 0.31528 0.32244 0.33567 0.34162 0.34365 Eigenvalues --- 0.34441 0.34641 0.34918 0.35106 0.35344 Eigenvalues --- 0.35438 0.35513 0.35552 0.35574 0.35636 Eigenvalues --- 0.35725 0.35817 0.35996 0.36136 0.36375 Eigenvalues --- 0.38454 0.38916 0.39759 0.40696 0.42455 Eigenvalues --- 0.42739 0.43711 0.44128 0.44831 0.45726 Eigenvalues --- 0.46013 0.46193 0.47058 0.47165 0.47611 Eigenvalues --- 0.48163 0.48816 0.49849 0.50834 0.51851 Eigenvalues --- 0.52072 0.53385 0.53885 0.55697 0.59492 Eigenvalues --- 0.64153 0.69365 1.27813 Eigenvalue 4 is 1.89D-08 Eigenvector: D31 D37 D32 D38 D30 1 0.25427 0.25363 0.23384 0.23320 0.22687 D36 D34 D7 D35 D10 1 0.22623 0.22213 0.20776 0.20170 -0.20145 Eigenvalue 5 is 8.59D-05 Eigenvector: D19 D17 D18 D5 D16 1 0.31792 0.27344 0.26553 -0.20210 0.20042 D7 D53 D6 D57 D51 1 -0.18962 -0.18562 -0.18127 -0.16717 -0.15923 Use linear search instead of GDIIS. RFO step: Lambda=-1.05719906D+01 EMin=-1.05719906D+01 I= 1 Eig= -1.06D+01 Dot1= 1.95D-08 I= 1 Stepn= 1.25D-01 RXN= 1.25D-01 EDone=F I= 2 Eig= -2.61D-02 Dot1= -3.26D-08 I= 2 Stepn= -6.25D-02 RXN= 1.40D-01 EDone=F I= 3 Eig= -9.18D-03 Dot1= 9.38D-09 I= 3 Stepn= 3.13D-02 RXN= 1.43D-01 EDone=F Mixed 3 eigenvectors in step. Raw Step.Grad= 6.15D-08. RFO eigenvector is Hessian eigenvector with negative curvature. Taking step of 1.43D-01 in eigenvector direction(s). Step.Grad= -1.40D-08. Quartic linear search produced a step of -0.09983. Maximum step size ( 0.050) exceeded in Quadratic search. -- Step size not scaled. Iteration 1 RMS(Cart)= 0.06318733 RMS(Int)= 0.00058982 Iteration 2 RMS(Cart)= 0.00147498 RMS(Int)= 0.00003978 Iteration 3 RMS(Cart)= 0.00000075 RMS(Int)= 0.00003978 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27539 0.00000 0.00000 0.00319 0.00318 3.27857 R2 3.24657 0.00000 0.00000 0.00039 0.00040 3.24697 R3 2.55986 0.00000 0.00000 -0.00892 -0.00892 2.55094 R4 2.54146 0.00000 0.00000 0.01262 0.01262 2.55408 R5 2.65406 0.00000 0.00000 0.01377 0.01377 2.66783 R6 1.84110 0.00000 0.00000 -0.03468 -0.03468 1.80642 R7 2.55558 0.00000 0.00000 0.00352 0.00350 2.55908 R8 2.54013 0.00000 0.00000 0.00977 0.00973 2.54986 R9 2.73568 0.00000 0.00000 -0.00183 -0.00183 2.73385 R10 2.49454 0.00000 0.00000 -0.01590 -0.01588 2.47866 R11 2.56897 0.00000 0.00000 -0.00037 -0.00034 2.56863 R12 2.49730 0.00000 0.00000 0.00232 0.00232 2.49961 R13 2.46222 0.00000 0.00000 -0.00563 -0.00564 2.45658 R14 2.60716 0.00000 0.00000 0.02930 0.02931 2.63647 R15 2.19181 0.00000 0.00000 -0.00288 -0.00288 2.18893 R16 2.04249 0.00000 0.00000 -0.00619 -0.00619 2.03629 R17 2.04181 0.00000 0.00000 0.01473 0.01473 2.05653 R18 2.93579 0.00000 0.00000 -0.01364 -0.01364 2.92216 R19 2.06050 0.00000 0.00000 0.00361 0.00361 2.06411 R20 2.06040 0.00000 0.00000 0.00170 0.00170 2.06209 R21 2.95522 0.00000 0.00000 0.00382 0.00382 2.95904 R22 2.88413 0.00000 0.00000 0.00646 0.00646 2.89059 R23 2.90171 0.00000 0.00000 -0.00424 -0.00424 2.89747 R24 2.84683 0.00000 0.00000 0.00012 0.00012 2.84696 R25 2.06379 0.00000 0.00000 0.00489 0.00489 2.06869 R26 2.06364 0.00000 0.00000 0.00130 0.00130 2.06494 R27 2.06424 0.00000 0.00000 -0.00009 -0.00009 2.06415 R28 2.06410 0.00000 0.00000 0.00216 0.00216 2.06626 R29 2.58135 0.00000 0.00000 -0.00284 -0.00282 2.57853 R30 2.04049 0.00000 0.00000 -0.00532 -0.00532 2.03516 R31 2.78674 0.00000 0.00000 0.02106 0.02106 2.80780 R32 2.71258 0.00000 0.00000 -0.00118 -0.00118 2.71140 R33 2.64609 0.00000 0.00000 0.00279 0.00279 2.64888 R34 2.64535 0.00000 0.00000 0.02048 0.02048 2.66583 R35 2.61841 0.00000 0.00000 -0.00063 -0.00063 2.61777 R36 2.04922 0.00000 0.00000 -0.00035 -0.00035 2.04887 R37 2.64503 0.00000 0.00000 -0.01084 -0.01084 2.63419 R38 2.04820 0.00000 0.00000 0.00118 0.00118 2.04939 R39 2.64400 0.00000 0.00000 -0.00310 -0.00310 2.64089 R40 2.61939 0.00000 0.00000 -0.00379 -0.00379 2.61560 R41 2.04843 0.00000 0.00000 0.00172 0.00172 2.05015 R42 2.04765 0.00000 0.00000 0.00097 0.00097 2.04862 R43 2.63380 0.00000 0.00000 0.01391 0.01390 2.64770 R44 2.63595 0.00000 0.00000 -0.00844 -0.00844 2.62751 R45 2.61785 0.00000 0.00000 -0.01134 -0.01134 2.60651 R46 2.04399 0.00000 0.00000 -0.00786 -0.00786 2.03613 R47 2.61717 0.00000 0.00000 0.00912 0.00913 2.62630 R48 2.62746 0.00000 0.00000 -0.00328 -0.00328 2.62419 R49 2.04688 0.00000 0.00000 -0.00148 -0.00148 2.04539 R50 2.61597 0.00000 0.00000 0.01152 0.01152 2.62749 R51 2.04730 0.00000 0.00000 0.00145 0.00145 2.04876 A1 1.56332 0.00000 0.00000 0.01058 0.01056 1.57389 A2 1.86063 0.00000 0.00000 -0.00794 -0.00794 1.85269 A3 1.91279 0.00000 0.00000 0.01059 0.01050 1.92330 A4 2.11298 0.00000 0.00000 -0.01178 -0.01174 2.10124 A5 2.25553 0.00000 0.00000 0.00101 0.00105 2.25658 A6 1.78838 0.00000 0.00000 -0.01704 -0.01709 1.77129 A7 1.78572 0.00000 0.00000 -0.00909 -0.00912 1.77660 A8 1.95767 0.00000 0.00000 0.01463 0.01462 1.97229 A9 2.00893 0.00000 0.00000 0.02354 0.02348 2.03241 A10 2.12277 0.00000 0.00000 -0.00739 -0.00746 2.11531 A11 2.15146 0.00000 0.00000 -0.01627 -0.01633 2.13513 A12 1.92894 0.00000 0.00000 -0.00802 -0.00810 1.92084 A13 2.14437 0.00000 0.00000 0.00616 0.00618 2.15055 A14 2.20985 0.00000 0.00000 0.00181 0.00184 2.21169 A15 1.95449 0.00000 0.00000 0.00505 0.00506 1.95955 A16 1.90065 0.00000 0.00000 -0.00033 -0.00032 1.90033 A17 1.86028 0.00000 0.00000 -0.00644 -0.00644 1.85384 A18 1.93134 0.00000 0.00000 -0.00490 -0.00490 1.92644 A19 1.91787 0.00000 0.00000 0.00004 0.00004 1.91792 A20 1.89709 0.00000 0.00000 0.00669 0.00669 1.90378 A21 1.91354 0.00000 0.00000 0.00797 0.00785 1.92139 A22 1.92945 0.00000 0.00000 -0.01275 -0.01279 1.91666 A23 1.86964 0.00000 0.00000 0.01053 0.01056 1.88020 A24 1.91501 0.00000 0.00000 -0.01350 -0.01350 1.90151 A25 1.90809 0.00000 0.00000 -0.00453 -0.00451 1.90358 A26 1.92754 0.00000 0.00000 0.01295 0.01295 1.94049 A27 1.94412 0.00000 0.00000 -0.00317 -0.00312 1.94101 A28 1.92663 0.00000 0.00000 -0.01453 -0.01451 1.91212 A29 1.88490 0.00000 0.00000 0.00763 0.00759 1.89249 A30 1.91484 0.00000 0.00000 0.01859 0.01859 1.93343 A31 1.90222 0.00000 0.00000 -0.00493 -0.00493 1.89730 A32 1.88994 0.00000 0.00000 -0.00380 -0.00379 1.88615 A33 1.92285 0.00000 0.00000 0.00619 0.00617 1.92902 A34 1.92531 0.00000 0.00000 -0.00307 -0.00306 1.92226 A35 1.92877 0.00000 0.00000 0.01001 0.00998 1.93875 A36 1.89867 0.00000 0.00000 -0.00355 -0.00354 1.89512 A37 1.89667 0.00000 0.00000 -0.00417 -0.00423 1.89244 A38 1.89083 0.00000 0.00000 -0.00582 -0.00581 1.88502 A39 1.98477 0.00000 0.00000 -0.01365 -0.01368 1.97110 A40 2.14638 0.00000 0.00000 -0.00673 -0.00672 2.13967 A41 2.15193 0.00000 0.00000 0.02038 0.02039 2.17232 A42 1.92595 0.00000 0.00000 0.00240 0.00243 1.92838 A43 2.10973 0.00000 0.00000 0.00715 0.00713 2.11686 A44 2.24729 0.00000 0.00000 -0.00944 -0.00946 2.23783 A45 1.99295 0.00000 0.00000 -0.01395 -0.01393 1.97902 A46 2.08175 0.00000 0.00000 -0.00558 -0.00561 2.07615 A47 2.20844 0.00000 0.00000 0.01961 0.01958 2.22802 A48 2.11336 0.00000 0.00000 0.00502 0.00502 2.11839 A49 2.09043 0.00000 0.00000 0.00069 0.00069 2.09112 A50 2.07939 0.00000 0.00000 -0.00572 -0.00572 2.07367 A51 2.10630 0.00000 0.00000 -0.00054 -0.00054 2.10576 A52 2.10029 0.00000 0.00000 0.00243 0.00243 2.10272 A53 2.07645 0.00000 0.00000 -0.00196 -0.00196 2.07448 A54 2.08794 0.00000 0.00000 0.00344 0.00344 2.09138 A55 2.09921 0.00000 0.00000 -0.00347 -0.00347 2.09574 A56 2.09599 0.00000 0.00000 0.00004 0.00003 2.09603 A57 2.09185 0.00000 0.00000 0.00040 0.00040 2.09225 A58 2.09286 0.00000 0.00000 -0.00460 -0.00460 2.08826 A59 2.09847 0.00000 0.00000 0.00420 0.00420 2.10267 A60 2.08788 0.00000 0.00000 -0.00041 -0.00041 2.08747 A61 2.09572 0.00000 0.00000 0.00198 0.00198 2.09770 A62 2.09958 0.00000 0.00000 -0.00158 -0.00157 2.09801 A63 2.10633 0.00000 0.00000 -0.00092 -0.00093 2.10540 A64 2.08526 0.00000 0.00000 -0.00033 -0.00033 2.08493 A65 2.09157 0.00000 0.00000 0.00127 0.00127 2.09284 A66 2.09924 0.00000 0.00000 0.03341 0.03340 2.13264 A67 2.13976 0.00000 0.00000 -0.03404 -0.03403 2.10572 A68 2.04377 0.00000 0.00000 0.00047 0.00046 2.04423 A69 2.09304 0.00000 0.00000 -0.00442 -0.00442 2.08861 A70 2.08884 0.00000 0.00000 0.00573 0.00573 2.09457 A71 2.10130 0.00000 0.00000 -0.00130 -0.00130 2.10000 A72 2.06891 0.00000 0.00000 0.00034 0.00034 2.06925 A73 2.07603 0.00000 0.00000 -0.00816 -0.00816 2.06788 A74 2.13824 0.00000 0.00000 0.00782 0.00782 2.14606 A75 2.06201 0.00000 0.00000 -0.00502 -0.00502 2.05699 A76 2.10255 0.00000 0.00000 0.00536 0.00536 2.10790 A77 2.11863 0.00000 0.00000 -0.00034 -0.00034 2.11829 A78 2.08163 0.00000 0.00000 0.00015 0.00016 2.08179 A79 2.11828 0.00000 0.00000 0.00031 0.00030 2.11859 A80 2.08327 0.00000 0.00000 -0.00046 -0.00046 2.08281 A81 2.08377 0.00000 0.00000 -0.00998 -0.00998 2.07379 A82 2.05169 0.00000 0.00000 0.00897 0.00897 2.06067 A83 2.14768 0.00000 0.00000 0.00100 0.00100 2.14867 A84 3.14150 0.00000 0.00000 0.00173 0.00173 3.14322 A85 3.14189 0.00000 0.00000 -0.02051 -0.02051 3.12139 D1 0.00026 0.00000 0.00000 0.00030 0.00031 0.00056 D2 3.12762 0.00000 0.00000 -0.00012 -0.00011 3.12751 D3 0.00807 0.00000 0.00000 -0.00039 -0.00038 0.00768 D4 -3.11309 0.00000 0.00000 -0.00587 -0.00593 -3.11902 D5 1.26435 0.00000 0.00000 -0.01527 -0.01533 1.24902 D6 -0.84910 0.00000 0.00000 0.00455 0.00454 -0.84456 D7 -2.95013 0.00000 0.00000 -0.01030 -0.01022 -2.96035 D8 0.00508 0.00000 0.00000 -0.00657 -0.00647 -0.00139 D9 3.08666 0.00000 0.00000 -0.00945 -0.00938 3.07729 D10 -0.00609 0.00000 0.00000 -0.00819 -0.00819 -0.01427 D11 -3.14016 0.00000 0.00000 -0.00094 -0.00104 -3.14119 D12 -3.08131 0.00000 0.00000 -0.00448 -0.00442 -3.08573 D13 0.06781 0.00000 0.00000 0.00277 0.00273 0.07054 D14 -1.58267 0.00000 0.00000 0.01434 0.01435 -1.56832 D15 2.55888 0.00000 0.00000 0.01741 0.01742 2.57631 D16 0.51518 0.00000 0.00000 0.01319 0.01320 0.52837 D17 1.48591 0.00000 0.00000 0.01105 0.01104 1.49695 D18 -0.65572 0.00000 0.00000 0.01412 0.01411 -0.64161 D19 -2.69942 0.00000 0.00000 0.00990 0.00988 -2.68955 D20 -0.00262 0.00000 0.00000 0.01951 0.01961 0.01699 D21 3.13199 0.00000 0.00000 -0.00041 -0.00053 3.13147 D22 -0.00086 0.00000 0.00000 -0.02430 -0.02450 -0.02536 D23 -3.13534 0.00000 0.00000 -0.00404 -0.00416 -3.13950 D24 0.00412 0.00000 0.00000 0.01849 0.01824 0.02237 D25 3.13784 0.00000 0.00000 0.01093 0.01080 -3.13454 D26 -0.00853 0.00000 0.00000 -0.00007 -0.00009 -0.00861 D27 -3.13583 0.00000 0.00000 0.00060 0.00060 -3.13524 D28 0.01515 0.00000 0.00000 -0.00032 -0.00030 0.01485 D29 -3.13630 0.00000 0.00000 0.00795 0.00784 -3.12846 D30 0.95263 0.00000 0.00000 0.00770 0.00773 0.96036 D31 3.07477 0.00000 0.00000 -0.01163 -0.01168 3.06309 D32 -1.09210 0.00000 0.00000 -0.00699 -0.00697 -1.09908 D33 3.07674 0.00000 0.00000 0.00731 0.00734 3.08408 D34 -1.08431 0.00000 0.00000 -0.01202 -0.01207 -1.09638 D35 1.03200 0.00000 0.00000 -0.00738 -0.00736 1.02464 D36 -1.11129 0.00000 0.00000 0.01254 0.01257 -1.09873 D37 1.01085 0.00000 0.00000 -0.00679 -0.00685 1.00400 D38 3.12715 0.00000 0.00000 -0.00215 -0.00214 3.12502 D39 -1.04230 0.00000 0.00000 -0.00522 -0.00515 -1.04745 D40 1.08949 0.00000 0.00000 0.00618 0.00628 1.09577 D41 -3.13057 0.00000 0.00000 -0.00211 -0.00205 -3.13261 D42 3.12832 0.00000 0.00000 0.00188 0.00179 3.13010 D43 -1.02308 0.00000 0.00000 0.01328 0.01322 -1.00986 D44 1.04005 0.00000 0.00000 0.00498 0.00489 1.04494 D45 1.02375 0.00000 0.00000 0.00797 0.00795 1.03170 D46 -3.12765 0.00000 0.00000 0.01936 0.01939 -3.10826 D47 -1.06452 0.00000 0.00000 0.01107 0.01106 -1.05346 D48 -0.02880 0.00000 0.00000 -0.00222 -0.00216 -0.03096 D49 -3.13850 0.00000 0.00000 0.00386 0.00393 -3.13457 D50 2.04344 0.00000 0.00000 0.01079 0.01078 2.05422 D51 -1.06626 0.00000 0.00000 0.01687 0.01686 -1.04939 D52 -2.13105 0.00000 0.00000 -0.00069 -0.00075 -2.13180 D53 1.04244 0.00000 0.00000 0.00539 0.00534 1.04778 D54 1.00704 0.00000 0.00000 0.00159 0.00161 1.00865 D55 3.10351 0.00000 0.00000 -0.00081 -0.00081 3.10270 D56 -1.08916 0.00000 0.00000 -0.00362 -0.00364 -1.09280 D57 -1.13155 0.00000 0.00000 0.00927 0.00929 -1.12226 D58 0.96492 0.00000 0.00000 0.00687 0.00687 0.97179 D59 3.05543 0.00000 0.00000 0.00406 0.00404 3.05947 D60 3.08500 0.00000 0.00000 0.00593 0.00594 3.09095 D61 -1.10171 0.00000 0.00000 0.00352 0.00352 -1.09819 D62 0.98880 0.00000 0.00000 0.00071 0.00069 0.98949 D63 2.36969 0.00000 0.00000 0.01077 0.01083 2.38052 D64 -0.78749 0.00000 0.00000 0.01001 0.01006 -0.77743 D65 -1.76456 0.00000 0.00000 0.00963 0.00960 -1.75495 D66 1.36145 0.00000 0.00000 0.00887 0.00883 1.37028 D67 0.30966 0.00000 0.00000 0.01212 0.01210 0.32177 D68 -2.84752 0.00000 0.00000 0.01135 0.01133 -2.83619 D69 -0.01466 0.00000 0.00000 0.00068 0.00066 -0.01400 D70 3.13764 0.00000 0.00000 -0.00811 -0.00814 3.12949 D71 3.10445 0.00000 0.00000 0.00698 0.00696 3.11140 D72 -0.02645 0.00000 0.00000 -0.00181 -0.00184 -0.02829 D73 2.83196 0.00000 0.00000 0.00034 0.00032 2.83228 D74 -0.30741 0.00000 0.00000 0.00302 0.00301 -0.30440 D75 -0.32082 0.00000 0.00000 0.00950 0.00952 -0.31130 D76 2.82299 0.00000 0.00000 0.01218 0.01221 2.83520 D77 3.13259 0.00000 0.00000 0.00863 0.00863 3.14122 D78 -0.02754 0.00000 0.00000 0.00424 0.00423 -0.02331 D79 -0.01121 0.00000 0.00000 0.00598 0.00597 -0.00524 D80 3.11185 0.00000 0.00000 0.00159 0.00158 3.11342 D81 -3.13623 0.00000 0.00000 -0.00699 -0.00699 3.13996 D82 -0.00115 0.00000 0.00000 -0.00495 -0.00495 -0.00610 D83 0.00754 0.00000 0.00000 -0.00438 -0.00438 0.00315 D84 -3.14057 0.00000 0.00000 -0.00234 -0.00234 3.14028 D85 0.00728 0.00000 0.00000 -0.00359 -0.00361 0.00367 D86 3.13921 0.00000 0.00000 -0.00300 -0.00301 3.13620 D87 -3.11602 0.00000 0.00000 0.00069 0.00067 -3.11535 D88 0.01590 0.00000 0.00000 0.00128 0.00127 0.01718 D89 3.13798 0.00000 0.00000 0.00029 0.00029 3.13826 D90 0.00040 0.00000 0.00000 -0.00034 -0.00035 0.00005 D91 0.00603 0.00000 0.00000 -0.00029 -0.00029 0.00573 D92 -3.13155 0.00000 0.00000 -0.00092 -0.00093 -3.13248 D93 -3.14159 0.00000 0.00000 0.00126 0.00126 -3.14033 D94 0.00317 0.00000 0.00000 0.00186 0.00186 0.00503 D95 -0.00401 0.00000 0.00000 0.00190 0.00191 -0.00211 D96 3.14074 0.00000 0.00000 0.00250 0.00251 -3.13993 D97 -0.00001 0.00000 0.00000 0.00047 0.00048 0.00047 D98 -3.13507 0.00000 0.00000 -0.00157 -0.00156 -3.13664 D99 3.13841 0.00000 0.00000 -0.00012 -0.00011 3.13829 D100 0.00335 0.00000 0.00000 -0.00216 -0.00216 0.00119 D101 -3.10965 0.00000 0.00000 0.00095 0.00106 -3.10859 D102 0.02720 0.00000 0.00000 0.00295 0.00303 0.03023 D103 0.00176 0.00000 0.00000 -0.00546 -0.00547 -0.00371 D104 3.13861 0.00000 0.00000 -0.00347 -0.00350 3.13511 D105 -0.02215 0.00000 0.00000 0.00045 0.00054 -0.02160 D106 3.10872 0.00000 0.00000 -0.00010 0.00002 3.10874 D107 -3.13280 0.00000 0.00000 0.00575 0.00572 -3.12708 D108 -0.00194 0.00000 0.00000 0.00520 0.00519 0.00326 D109 3.13917 0.00000 0.00000 0.00282 0.00281 -3.14120 D110 -0.00043 0.00000 0.00000 0.00127 0.00128 0.00085 D111 0.00235 0.00000 0.00000 0.00079 0.00081 0.00317 D112 -3.13725 0.00000 0.00000 -0.00076 -0.00072 -3.13797 D113 -3.14042 0.00000 0.00000 0.00194 0.00195 -3.13848 D114 0.00062 0.00000 0.00000 -0.00015 -0.00014 0.00048 D115 -0.00083 0.00000 0.00000 0.00350 0.00349 0.00266 D116 3.14022 0.00000 0.00000 0.00141 0.00140 -3.14157 D117 0.00069 0.00000 0.00000 -0.00381 -0.00382 -0.00313 D118 3.14116 0.00000 0.00000 -0.00220 -0.00218 3.13898 D119 -3.14035 0.00000 0.00000 -0.00170 -0.00172 3.14111 D120 0.00012 0.00000 0.00000 -0.00009 -0.00008 0.00004 D121 3.13176 0.00000 0.00000 -0.00119 -0.00114 3.13062 D122 0.00071 0.00000 0.00000 -0.00054 -0.00052 0.00020 D123 -0.00873 0.00000 0.00000 -0.00277 -0.00275 -0.01148 D124 -3.13978 0.00000 0.00000 -0.00213 -0.00212 3.14128 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.275688 0.000006 NO RMS Displacement 0.063527 0.000004 NO Predicted change in Energy=-8.264716D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.997290 7.920705 6.639705 2 9 0 -1.956952 10.803194 2.914198 3 9 0 2.378067 9.545479 -0.085012 4 8 0 1.064506 8.317607 4.444206 5 7 0 1.126108 11.098255 5.102646 6 7 0 2.142908 10.791025 5.942651 7 7 0 2.727459 12.484652 4.547615 8 7 0 -0.526800 7.348809 6.474299 9 7 0 3.835452 4.418052 12.009278 10 6 0 3.066438 11.638272 5.555746 11 6 0 1.492365 12.098220 4.274025 12 6 0 -0.100847 10.332184 5.127719 13 6 0 -0.058247 9.125480 4.161688 14 6 0 -1.370843 8.289312 4.334390 15 6 0 -1.390186 7.084875 3.385768 16 6 0 -1.499528 7.842961 5.767529 17 6 0 -2.233253 7.245204 8.022541 18 6 0 -0.913411 7.007637 7.770680 19 6 0 3.025046 4.840293 11.297456 20 6 0 0.101073 6.445542 8.699411 21 6 0 -0.109595 6.425726 10.085074 22 6 0 0.846323 5.897569 10.937267 23 6 0 2.032447 5.383863 10.415431 24 6 0 2.265092 5.397579 9.037500 25 6 0 1.307574 5.923538 8.187617 26 6 0 0.085836 9.638167 2.727752 27 6 0 1.199439 9.332773 1.934205 28 6 0 1.294489 9.855046 0.661143 29 6 0 0.326197 10.686188 0.110599 30 6 0 -0.779815 10.998884 0.889914 31 6 0 -0.877985 10.472939 2.173261 32 1 0 4.030571 11.670726 6.035883 33 1 0 0.834769 12.512163 3.512086 34 1 0 0.875514 7.880033 5.272811 35 1 0 -2.224747 8.933474 4.101422 36 1 0 -2.784996 7.048598 8.926295 37 1 0 -1.015596 6.843434 10.509580 38 1 0 0.675831 5.891517 12.008254 39 1 0 3.189218 4.995140 8.636227 40 1 0 1.480876 5.932493 7.117515 41 1 0 1.977443 8.694933 2.319974 42 1 0 0.436854 11.076417 -0.892902 43 1 0 -1.568122 11.643855 0.518459 44 1 0 -0.934465 10.991593 4.876051 45 1 0 -0.220487 9.981888 6.154229 46 1 0 -0.519901 6.447082 3.558574 47 1 0 -2.293510 6.492666 3.548291 48 1 0 -1.380682 7.406965 2.340907 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.823945 0.000000 3 F 8.761060 5.419363 0.000000 4 O 4.634213 4.200986 4.873082 0.000000 5 N 5.427871 3.792311 5.557905 2.858207 0.000000 6 N 5.928428 5.097109 6.159496 3.086435 1.354208 7 N 7.614408 5.238231 5.497458 4.487803 2.189630 8 N 2.541210 5.162599 7.502544 2.755376 4.321097 9 N 9.369485 12.531658 13.216895 8.950696 9.983347 10 C 7.194725 5.736687 6.055723 4.033618 2.064412 11 C 6.573056 3.927341 5.128563 3.808551 1.349328 12 C 4.060876 2.926884 5.825503 2.425646 1.446691 13 C 4.028650 2.824188 4.913908 1.411755 2.485948 14 C 2.845291 2.946196 5.929873 2.437988 3.836032 15 C 3.724178 3.790712 5.683363 2.943710 5.038514 16 C 1.734943 4.136873 7.224026 2.924165 4.234734 17 C 1.718222 6.231437 9.606662 4.982945 5.887028 18 C 2.540738 6.251452 8.887427 4.085781 5.292561 19 C 8.212924 11.430464 12.333610 7.931107 9.007981 20 C 4.002294 7.529495 9.589598 4.747589 5.969519 21 C 4.737543 8.602117 10.924833 6.064414 6.941475 22 C 6.110277 9.812907 11.710855 6.932822 7.821012 23 C 6.781588 10.077348 11.300345 6.723041 7.855025 24 C 6.309378 9.194627 10.021879 5.573716 7.019834 25 C 4.991650 7.891586 9.093998 4.450143 6.027245 26 C 5.268654 2.359032 3.629677 2.376529 2.975592 27 C 6.461285 3.617365 2.347689 2.710881 3.627854 28 C 7.609484 4.067814 1.351562 4.090010 4.615286 29 C 7.830880 3.617544 2.355770 4.993539 5.072493 30 C 6.888576 2.349824 3.610414 4.819104 4.624882 31 C 5.563674 1.349898 4.069626 3.684552 3.603985 32 H 7.988622 6.807933 6.686762 4.751251 3.103958 33 H 6.748938 3.327424 4.911425 4.303014 2.147997 34 H 4.107148 4.704337 5.808411 0.955915 3.232446 35 H 2.839965 2.230934 6.251934 3.363923 4.113022 36 H 2.456447 7.136383 10.681540 6.043026 6.805641 37 H 4.479236 8.617173 11.448291 6.579420 7.205923 38 H 6.814011 10.665738 12.747396 7.953100 8.660271 39 H 7.128669 9.641482 9.870337 5.755539 7.347832 40 H 4.922933 7.294537 8.107713 3.606759 5.556137 41 H 6.633813 4.503035 2.582225 2.342689 3.774122 42 H 8.859572 4.505437 2.600917 6.040671 6.035076 43 H 7.305752 2.568552 4.509963 5.779805 5.345215 44 H 4.098302 2.220324 6.138098 3.366389 2.075736 45 H 3.492105 3.766650 6.772818 2.710206 2.040936 46 H 4.219288 4.632067 5.592316 2.606444 5.169808 47 H 3.477276 4.369897 6.659143 3.925474 5.943169 48 H 4.621366 3.492152 4.958480 3.351430 5.247554 6 7 8 9 10 6 N 0.000000 7 N 2.270726 0.000000 8 N 4.388489 6.378024 0.000000 9 N 8.960103 11.044188 7.632468 0.000000 10 C 1.311652 1.359262 5.670502 9.714475 0.000000 11 C 2.217267 1.322739 5.610270 11.149401 2.081361 12 C 2.430861 3.601244 3.300793 9.890766 3.452647 13 C 3.284958 4.380997 2.953687 9.945121 4.245136 14 C 4.603424 5.868767 2.485189 10.049679 5.691810 15 C 5.723281 6.889302 3.217782 10.429964 6.730804 16 C 4.689252 6.395381 1.299965 8.896709 5.941151 17 C 6.004130 8.008470 2.306463 7.792050 7.312377 18 C 5.195845 7.324055 1.395160 6.871925 6.495223 19 C 8.053777 10.202212 6.493929 1.158333 8.898397 20 C 5.536428 7.784996 2.482185 5.386234 6.755773 21 C 6.425673 8.684636 3.750179 4.826667 7.600831 22 C 7.111486 9.367816 4.889750 3.503294 8.175901 23 C 7.018216 9.237722 5.093455 2.593061 7.987697 24 C 6.219508 8.402348 4.262858 3.500995 7.191037 25 C 5.424950 7.636354 2.886483 4.823043 6.532881 26 C 3.987004 4.288654 4.433181 11.289638 4.569678 27 C 4.368554 4.370251 5.246758 11.515647 4.681513 28 C 5.430487 4.906414 6.587192 12.837350 5.502439 29 C 6.109358 5.356085 7.236185 13.899027 6.169685 30 C 5.840862 5.280839 6.676258 13.720361 6.080499 31 C 4.840999 4.762749 5.327518 12.474990 5.325193 32 H 2.084667 2.139045 6.296094 9.397914 1.077560 33 H 3.252874 2.157627 6.106455 12.112844 3.149695 34 H 3.244818 5.015787 1.921525 8.131822 4.359422 35 H 5.090876 6.110179 3.320351 10.938428 6.117812 36 H 6.869653 8.894419 3.346918 7.762402 8.164863 37 H 6.812963 9.021021 4.096073 5.627099 8.012112 38 H 7.934043 10.165615 5.847622 3.486302 8.965214 39 H 6.476295 8.545335 4.901274 3.482545 7.323636 40 H 5.042214 7.147667 2.539772 5.636213 6.124463 41 H 4.188647 4.459471 5.034053 10.752977 4.507702 42 H 7.051017 6.068709 8.312601 14.911422 6.986805 43 H 6.627285 5.949206 7.416454 14.609919 6.844957 44 H 3.263140 3.968221 3.998808 10.809554 4.109428 45 H 2.507011 4.187532 2.670089 9.038169 3.729031 46 H 5.625318 6.926456 3.051985 9.721134 6.618079 47 H 6.625002 7.881160 3.523601 10.651595 7.696505 48 H 6.069605 6.894149 4.221070 11.385036 6.929360 11 12 13 14 15 11 C 0.000000 12 C 2.527054 0.000000 13 C 3.354728 1.546338 0.000000 14 C 4.765436 2.532900 1.565858 0.000000 15 C 5.850788 3.904074 2.557378 1.533273 0.000000 16 C 5.411950 2.926071 2.510153 1.506545 2.501887 17 C 7.175190 4.738838 4.813758 3.928914 4.715520 18 C 6.627849 4.324132 4.270994 3.695947 4.411432 19 C 10.215439 8.831632 8.876300 8.927702 9.334197 20 C 7.312489 5.282399 5.272417 4.961798 5.555844 21 C 8.277182 6.311565 6.509824 6.175278 6.852378 22 C 9.124923 7.369789 7.559506 7.364390 7.964723 23 C 9.115434 7.549617 7.581556 7.550038 8.001501 24 C 8.257505 6.725651 6.562674 6.610702 6.939027 25 C 7.312800 5.548224 5.322218 5.255299 5.628887 26 C 3.228180 2.505264 1.529634 2.553940 3.021742 27 C 3.634317 3.590000 2.566404 3.668249 3.723740 28 C 4.257217 4.703714 3.823085 4.800860 4.722807 29 C 4.548395 5.047690 4.358317 5.144450 5.161604 30 C 4.221795 4.343326 3.838595 4.422161 4.682020 31 C 3.559959 3.058198 2.538003 3.111529 3.634763 32 H 3.119195 4.436786 5.168105 6.595779 7.578769 33 H 1.088271 2.870184 3.562173 4.834602 5.867012 34 H 4.378490 2.643364 1.912496 2.468656 3.053948 35 H 4.884908 2.742375 2.175826 1.094701 2.150807 36 H 8.089383 5.693485 5.869419 4.962337 5.713515 37 H 8.531400 6.478624 6.813221 6.352144 7.137738 38 H 9.950285 8.225844 8.518567 8.296173 8.946496 39 H 8.506577 7.184580 6.901249 7.081774 7.273600 40 H 6.789827 5.081183 4.615299 4.629545 4.847362 41 H 3.954236 3.857889 2.778726 3.928539 3.881897 42 H 5.371715 6.090228 5.440603 6.193569 6.130048 43 H 4.865933 5.011851 4.679215 5.084604 5.388638 44 H 2.734330 1.092280 2.181845 2.790366 4.206075 45 H 3.308759 1.091212 2.174850 2.738603 4.174357 46 H 6.041228 4.210918 2.784006 2.172511 1.092720 47 H 6.803071 4.695131 3.507758 2.167304 1.092300 48 H 5.830885 4.238066 2.831497 2.180048 1.093420 16 17 18 19 20 16 C 0.000000 17 C 2.445556 0.000000 18 C 2.248091 1.364498 0.000000 19 C 7.750347 6.645177 5.713753 0.000000 20 C 3.620861 2.558651 1.485823 4.228035 0.000000 21 C 4.752017 3.071728 2.518166 3.716106 1.401726 22 C 6.001146 4.449218 3.788956 2.448347 2.421502 23 C 6.334430 5.233232 4.278952 1.434814 2.793222 24 C 5.553824 4.967793 3.781534 2.448571 2.428066 25 C 4.173827 3.783056 2.506368 3.714058 1.410697 26 C 3.869933 6.256135 5.774885 10.251750 6.771543 27 C 4.919181 7.294461 6.628336 10.544463 7.437105 28 C 6.158749 8.570088 7.970450 11.885863 8.812645 29 C 6.589239 8.999443 8.587503 12.907519 9.581307 30 C 5.853970 8.190053 7.955680 12.677624 9.082794 31 C 4.496873 6.816824 6.583363 11.411016 7.731049 32 H 6.730957 7.922597 7.014049 8.680440 7.059595 33 H 5.686599 7.582731 7.175762 11.147506 8.015643 34 H 2.426303 4.198626 3.193850 7.082151 3.794617 35 H 2.119215 4.269133 4.346482 9.802926 5.721953 36 H 3.501606 1.076962 2.199990 6.652489 2.957118 37 H 4.870348 2.798119 2.745720 4.578222 2.163788 38 H 6.891079 5.116752 4.661378 2.670041 3.403782 39 H 6.190626 5.902762 4.650901 2.670781 3.412374 40 H 3.788820 4.041911 2.704657 4.587948 2.160896 41 H 4.969991 7.235395 6.396421 9.826032 7.019810 42 H 7.652852 10.064431 9.666221 13.935308 10.656933 43 H 6.481067 8.723632 8.632373 13.548890 9.835479 44 H 3.320830 5.061885 4.924554 9.733995 6.029677 45 H 2.522001 3.877016 3.455319 7.963810 4.368878 46 H 2.790633 4.847636 4.267424 8.662489 5.178207 47 H 2.716381 4.537494 4.471961 9.542900 5.680695 48 H 3.456293 5.747522 5.464453 10.306213 6.599281 21 22 23 24 25 21 C 0.000000 22 C 1.385266 0.000000 23 C 2.404778 1.393951 0.000000 24 C 2.791709 2.423224 1.397500 0.000000 25 C 2.420930 2.788190 2.404130 1.384115 0.000000 26 C 8.030452 9.053538 8.999378 7.908518 6.715746 27 C 8.752209 9.642637 9.392496 8.190126 7.123184 28 C 10.126310 11.020944 10.755565 9.538052 8.491451 29 C 10.855026 11.849816 11.713902 10.555485 9.427840 30 C 10.291450 11.384949 11.409328 10.345494 9.130871 31 C 8.920042 10.035689 10.114478 9.097032 7.851510 32 H 7.813254 8.215372 7.918180 7.174886 6.713780 33 H 9.007813 9.944159 9.995162 9.121037 8.092843 34 H 5.122824 6.001424 5.832316 4.718728 3.537040 35 H 6.823984 8.085602 8.401794 7.551561 6.183364 36 H 2.981360 4.307592 5.310050 5.314284 4.308194 37 H 1.084215 2.131741 3.380796 3.875620 3.410988 38 H 2.144969 1.084489 2.152953 3.405158 3.872646 39 H 3.876584 3.405631 2.157496 1.084890 2.145637 40 H 3.402835 3.872259 3.388433 2.141838 1.084082 41 H 8.354747 9.130302 8.746578 7.488687 6.523695 42 H 11.934969 12.920566 12.760465 11.584668 10.476934 43 H 10.994375 12.140877 12.251597 11.237595 9.990377 44 H 6.975778 8.115333 8.422228 7.671233 6.455880 45 H 5.301898 6.379436 6.661485 5.958796 4.789556 46 H 6.539420 7.524204 7.393335 6.235084 5.004179 47 H 6.892278 8.050445 8.191517 7.218828 5.900429 48 H 7.908895 9.007510 8.996684 7.885028 6.603885 26 27 28 29 30 26 C 0.000000 27 C 1.401105 0.000000 28 C 2.403904 1.379307 0.000000 29 C 2.829419 2.433068 1.389779 0.000000 30 C 2.445108 2.789968 2.379799 1.388659 0.000000 31 C 1.390416 2.381768 2.718076 2.397937 1.390409 32 H 5.534976 5.505006 6.298465 7.056960 7.076170 33 H 3.071797 3.568082 3.924218 3.893963 3.431135 34 H 3.192483 3.655362 5.034252 5.901244 5.628244 35 H 2.778912 4.072017 5.006979 5.050345 4.082589 36 H 7.305441 8.365555 9.634889 10.031355 9.176543 37 H 8.341494 9.200013 10.554525 11.167182 10.481476 38 H 10.025627 10.658465 12.035332 12.832198 12.321591 39 H 8.130114 8.227477 9.529462 10.642897 10.573719 40 H 5.911698 6.205467 7.556844 8.545629 8.340388 41 H 2.152707 1.077473 2.136354 3.401918 3.867265 42 H 3.911638 3.407985 2.154609 1.082376 2.159797 43 H 3.411647 3.873607 3.378570 2.161462 1.084155 44 H 2.736414 3.994957 4.901573 4.938833 3.989142 45 H 3.457271 4.499572 5.699582 6.109040 5.390746 46 H 3.352641 3.731208 4.827145 5.529414 5.282821 47 H 4.028492 4.782487 5.702189 6.022144 5.446489 48 H 2.697886 3.245177 3.996405 4.317524 3.920243 31 32 33 34 35 31 C 0.000000 32 H 6.359911 0.000000 33 H 2.980673 4.158211 0.000000 34 H 4.405125 4.990592 4.955647 0.000000 35 H 2.810965 7.096737 4.744993 3.477572 0.000000 36 H 7.808090 8.727571 8.500994 5.238184 5.210186 37 H 9.093209 8.293402 9.193653 5.663443 6.847977 38 H 10.960422 8.962296 10.772329 7.025686 8.954599 39 H 9.397785 7.213398 9.397121 4.998841 8.086158 40 H 7.115162 6.371671 7.530513 2.749966 5.642193 41 H 3.366942 5.184463 4.159096 3.255388 4.570433 42 H 3.390330 7.827903 4.650121 6.958829 6.051412 43 H 2.141425 7.860537 3.935689 6.537703 4.540368 44 H 2.752683 5.143735 2.702354 3.621497 2.549653 45 H 4.064670 4.575770 3.807463 2.529014 3.054544 46 H 4.272568 7.357330 6.214700 2.634225 3.063222 47 H 4.442634 8.543677 6.783936 3.865420 2.503644 48 H 3.111432 7.817555 5.687085 3.729648 2.478325 36 37 38 39 40 36 H 0.000000 37 H 2.383203 0.000000 38 H 4.776466 2.452162 0.000000 39 H 6.323928 4.960454 4.300136 0.000000 40 H 4.766030 4.309094 4.956723 2.470536 0.000000 41 H 8.308713 8.913808 10.169370 7.419698 5.558241 42 H 11.091450 12.249258 13.906118 11.634506 9.576884 43 H 9.658616 11.098280 13.043776 11.521104 9.244651 44 H 5.947786 6.996460 8.914715 8.191528 6.037593 45 H 4.781762 5.426893 7.197509 6.531008 4.496683 46 H 5.857039 6.979921 8.551931 6.453547 4.115091 47 H 5.428954 7.086300 8.986063 7.628236 5.224858 48 H 6.742986 8.196223 9.999171 8.144443 5.760084 41 42 43 44 45 41 H 0.000000 42 H 4.285726 0.000000 43 H 4.951022 2.516714 0.000000 44 H 4.504151 5.930305 4.451468 0.000000 45 H 4.603114 7.161853 6.028279 1.778484 0.000000 46 H 3.581017 6.493208 6.111261 4.749756 4.395671 47 H 4.959816 6.941891 6.020035 4.883677 4.823174 48 H 3.596707 5.217838 4.616025 4.413120 4.745283 46 47 48 46 H 0.000000 47 H 1.774225 0.000000 48 H 1.773424 1.768325 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2333761 0.0732943 0.0655566 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3128.2960422401 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3128.2536941110 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-13308.chk" B after Tr= 0.042865 -0.008070 0.015350 Rot= 0.999999 0.000420 0.000386 -0.000936 Ang= 0.13 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40362672. Iteration 1 A*A^-1 deviation from unit magnitude is 6.66D-15 for 3646. Iteration 1 A*A^-1 deviation from orthogonality is 2.02D-15 for 3646 725. Iteration 1 A^-1*A deviation from unit magnitude is 6.66D-15 for 3646. Iteration 1 A^-1*A deviation from orthogonality is 2.70D-15 for 2358 77. Error on total polarization charges = 0.01037 SCF Done: E(RwB97XD) = -1794.99478338 A.U. after 12 cycles NFock= 12 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 -0.003571799 0.000806583 0.000099700 2 9 -0.004376340 0.002597528 -0.001580123 3 9 -0.003600810 0.000874247 0.002944191 4 8 0.000659498 0.012489153 -0.019224368 5 7 -0.005165082 -0.000267848 -0.003063448 6 7 -0.005992485 0.000388961 -0.006470542 7 7 -0.002483954 -0.004413836 -0.001917511 8 7 0.004137096 -0.004455984 0.007506513 9 7 0.002213230 -0.002008103 0.002193881 10 6 0.012962455 0.007939602 0.003964424 11 6 -0.002843537 -0.001099605 0.002208384 12 6 0.000171558 0.003590128 0.002182693 13 6 0.003746163 -0.004301406 -0.001587424 14 6 0.001390123 0.002365197 -0.002200667 15 6 -0.000495512 -0.002901500 0.000221522 16 6 -0.004598131 -0.003776846 0.005413779 17 6 0.002768210 -0.000192253 -0.000935800 18 6 0.006621640 0.001978837 -0.009507646 19 6 -0.001348199 0.002292482 -0.001368413 20 6 0.001822529 -0.000794216 -0.004601060 21 6 -0.000966416 0.001226742 -0.003638961 22 6 -0.002855160 0.000888319 0.002762501 23 6 0.002980876 -0.002207464 0.000391748 24 6 0.000504142 -0.000255869 -0.002229058 25 6 -0.007876284 0.003756736 0.001075183 26 6 0.001699197 -0.002098107 0.000713701 27 6 -0.006349579 0.000238356 0.007026524 28 6 0.002814269 0.001914143 -0.008250858 29 6 0.001029147 -0.001887499 0.003375252 30 6 -0.001800407 -0.000477625 0.003131047 31 6 0.002756465 0.000953194 -0.006802387 32 1 0.002647035 0.000042635 0.001375183 33 1 0.002837749 -0.002434476 0.004284444 34 1 -0.001961535 -0.008485677 0.016254171 35 1 0.001907295 -0.000957857 0.000828429 36 1 -0.001888761 -0.000098885 0.001534620 37 1 -0.000397638 0.000080389 -0.000316026 38 1 0.000095436 -0.000064133 -0.000385153 39 1 -0.000494379 0.000250418 0.000376535 40 1 -0.000295763 0.000151267 0.000386058 41 1 0.002124933 -0.002140707 0.001848979 42 1 0.000473591 -0.000088768 -0.000370530 43 1 0.000329914 -0.000265878 0.000205836 44 1 0.001375438 -0.001135426 0.001536622 45 1 -0.000468676 0.000621306 -0.000830369 46 1 -0.000212345 0.000560475 0.000290842 47 1 -0.000156945 -0.000285643 0.000016484 48 1 0.000131749 0.001088914 0.001131099 ------------------------------------------------------------------- Cartesian Forces: Max 0.019224368 RMS 0.003933080 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.018361335 RMS 0.002753785 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 -- RFO/linear search Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 43 42 ITU= 0 0 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 0 -1 0 0 ITU= 0 -1 0 0 0 -1 0 0 0 0 0 0 -1 0 1 -1 1 1 1 0 ITU= -1 0 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.99999. Iteration 1 RMS(Cart)= 0.06340309 RMS(Int)= 0.00058970 Iteration 2 RMS(Cart)= 0.00144331 RMS(Int)= 0.00000027 Iteration 3 RMS(Cart)= 0.00000067 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27857 0.00102 -0.00318 0.00000 -0.00318 3.27539 R2 3.24697 -0.00165 -0.00040 0.00000 -0.00040 3.24657 R3 2.55094 0.00327 0.00892 0.00000 0.00892 2.55986 R4 2.55408 -0.00471 -0.01262 0.00000 -0.01262 2.54146 R5 2.66783 -0.00392 -0.01377 0.00000 -0.01377 2.65406 R6 1.80642 0.01836 0.03468 0.00000 0.03468 1.84110 R7 2.55908 0.00119 -0.00350 0.00000 -0.00350 2.55558 R8 2.54986 -0.00510 -0.00973 0.00000 -0.00973 2.54013 R9 2.73385 0.00173 0.00183 0.00000 0.00183 2.73568 R10 2.47866 0.00819 0.01588 0.00000 0.01588 2.49454 R11 2.56863 -0.00090 0.00034 0.00000 0.00034 2.56897 R12 2.49961 0.00239 -0.00232 0.00000 -0.00232 2.49730 R13 2.45658 0.00056 0.00564 0.00000 0.00564 2.46222 R14 2.63647 -0.01205 -0.02931 0.00000 -0.02931 2.60716 R15 2.18893 0.00363 0.00288 0.00000 0.00288 2.19181 R16 2.03629 0.00298 0.00619 0.00000 0.00619 2.04249 R17 2.05653 -0.00564 -0.01473 0.00000 -0.01473 2.04181 R18 2.92216 0.00449 0.01364 0.00000 0.01364 2.93579 R19 2.06411 -0.00209 -0.00361 0.00000 -0.00361 2.06050 R20 2.06209 -0.00093 -0.00170 0.00000 -0.00170 2.06040 R21 2.95904 0.00174 -0.00382 0.00000 -0.00382 2.95522 R22 2.89059 -0.00269 -0.00646 0.00000 -0.00646 2.88413 R23 2.89747 0.00019 0.00424 0.00000 0.00424 2.90171 R24 2.84696 -0.00020 -0.00012 0.00000 -0.00012 2.84683 R25 2.06869 -0.00223 -0.00489 0.00000 -0.00489 2.06379 R26 2.06494 -0.00045 -0.00130 0.00000 -0.00130 2.06364 R27 2.06415 0.00029 0.00009 0.00000 0.00009 2.06424 R28 2.06626 -0.00076 -0.00216 0.00000 -0.00216 2.06410 R29 2.57853 0.00064 0.00282 0.00000 0.00282 2.58135 R30 2.03516 0.00227 0.00532 0.00000 0.00532 2.04049 R31 2.80780 -0.00911 -0.02106 0.00000 -0.02106 2.78674 R32 2.71140 0.00100 0.00118 0.00000 0.00118 2.71258 R33 2.64888 -0.00257 -0.00279 0.00000 -0.00279 2.64609 R34 2.66583 -0.00832 -0.02048 0.00000 -0.02048 2.64535 R35 2.61777 0.00122 0.00063 0.00000 0.00063 2.61841 R36 2.04887 0.00024 0.00035 0.00000 0.00035 2.04922 R37 2.63419 0.00360 0.01084 0.00000 0.01084 2.64503 R38 2.04939 -0.00040 -0.00118 0.00000 -0.00118 2.04820 R39 2.64089 0.00223 0.00310 0.00000 0.00310 2.64400 R40 2.61560 0.00104 0.00379 0.00000 0.00379 2.61939 R41 2.05015 -0.00065 -0.00172 0.00000 -0.00172 2.04843 R42 2.04862 -0.00043 -0.00097 0.00000 -0.00097 2.04765 R43 2.64770 -0.00608 -0.01390 0.00000 -0.01390 2.63380 R44 2.62751 0.00568 0.00844 0.00000 0.00844 2.63595 R45 2.60651 0.00283 0.01134 0.00000 0.01134 2.61785 R46 2.03613 0.00346 0.00786 0.00000 0.00786 2.04399 R47 2.62630 -0.00326 -0.00913 0.00000 -0.00913 2.61717 R48 2.62419 -0.00020 0.00328 0.00000 0.00328 2.62746 R49 2.04539 0.00036 0.00148 0.00000 0.00148 2.04688 R50 2.62749 -0.00381 -0.01152 0.00000 -0.01152 2.61597 R51 2.04876 -0.00047 -0.00145 0.00000 -0.00145 2.04730 A1 1.57389 -0.00523 -0.01056 0.00000 -0.01056 1.56333 A2 1.85269 0.00271 0.00794 0.00000 0.00794 1.86063 A3 1.92330 -0.00472 -0.01050 0.00000 -0.01050 1.91279 A4 2.10124 0.00388 0.01174 0.00000 0.01174 2.11298 A5 2.25658 0.00084 -0.00105 0.00000 -0.00105 2.25553 A6 1.77129 0.00683 0.01709 0.00000 0.01709 1.78838 A7 1.77660 0.00330 0.00912 0.00000 0.00912 1.78572 A8 1.97229 -0.00492 -0.01462 0.00000 -0.01462 1.95767 A9 2.03241 -0.00921 -0.02348 0.00000 -0.02348 2.00893 A10 2.11531 0.00456 0.00746 0.00000 0.00746 2.12277 A11 2.13513 0.00469 0.01633 0.00000 0.01633 2.15146 A12 1.92084 0.00385 0.00810 0.00000 0.00810 1.92894 A13 2.15055 -0.00262 -0.00618 0.00000 -0.00618 2.14437 A14 2.21169 -0.00122 -0.00184 0.00000 -0.00184 2.20985 A15 1.95955 -0.00097 -0.00506 0.00000 -0.00506 1.95449 A16 1.90033 0.00010 0.00032 0.00000 0.00032 1.90065 A17 1.85384 0.00045 0.00644 0.00000 0.00644 1.86028 A18 1.92644 0.00079 0.00490 0.00000 0.00490 1.93134 A19 1.91792 0.00026 -0.00004 0.00000 -0.00004 1.91787 A20 1.90378 -0.00067 -0.00669 0.00000 -0.00669 1.89709 A21 1.92139 -0.00197 -0.00785 0.00000 -0.00785 1.91354 A22 1.91666 0.00207 0.01279 0.00000 0.01279 1.92945 A23 1.88020 -0.00240 -0.01056 0.00000 -0.01056 1.86964 A24 1.90151 0.00219 0.01350 0.00000 0.01350 1.91501 A25 1.90358 0.00220 0.00451 0.00000 0.00451 1.90809 A26 1.94049 -0.00217 -0.01295 0.00000 -0.01295 1.92754 A27 1.94101 -0.00009 0.00312 0.00000 0.00312 1.94412 A28 1.91212 0.00389 0.01451 0.00000 0.01451 1.92663 A29 1.89249 -0.00144 -0.00759 0.00000 -0.00759 1.88490 A30 1.93343 -0.00346 -0.01859 0.00000 -0.01859 1.91484 A31 1.89730 0.00120 0.00493 0.00000 0.00493 1.90222 A32 1.88615 -0.00010 0.00379 0.00000 0.00379 1.88994 A33 1.92902 -0.00044 -0.00617 0.00000 -0.00617 1.92285 A34 1.92226 0.00069 0.00306 0.00000 0.00306 1.92531 A35 1.93875 -0.00197 -0.00998 0.00000 -0.00998 1.92877 A36 1.89512 0.00012 0.00354 0.00000 0.00354 1.89867 A37 1.89244 0.00098 0.00423 0.00000 0.00423 1.89667 A38 1.88502 0.00070 0.00581 0.00000 0.00581 1.89083 A39 1.97110 0.00518 0.01368 0.00000 0.01368 1.98477 A40 2.13967 -0.00098 0.00672 0.00000 0.00672 2.14638 A41 2.17232 -0.00420 -0.02039 0.00000 -0.02039 2.15193 A42 1.92838 0.00056 -0.00243 0.00000 -0.00243 1.92595 A43 2.11686 -0.00117 -0.00713 0.00000 -0.00713 2.10973 A44 2.23783 0.00061 0.00946 0.00000 0.00946 2.24729 A45 1.97902 0.00441 0.01393 0.00000 0.01393 1.99295 A46 2.07615 -0.00098 0.00561 0.00000 0.00561 2.08175 A47 2.22802 -0.00342 -0.01958 0.00000 -0.01958 2.20844 A48 2.11839 -0.00182 -0.00502 0.00000 -0.00502 2.11336 A49 2.09112 -0.00097 -0.00069 0.00000 -0.00069 2.09043 A50 2.07367 0.00280 0.00572 0.00000 0.00572 2.07939 A51 2.10576 0.00002 0.00054 0.00000 0.00054 2.10630 A52 2.10272 -0.00046 -0.00243 0.00000 -0.00243 2.10029 A53 2.07448 0.00044 0.00196 0.00000 0.00196 2.07645 A54 2.09138 -0.00133 -0.00344 0.00000 -0.00344 2.08794 A55 2.09574 0.00072 0.00347 0.00000 0.00347 2.09921 A56 2.09603 0.00060 -0.00003 0.00000 -0.00003 2.09599 A57 2.09225 0.00064 -0.00040 0.00000 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-0.00536 0.00000 -0.00536 2.10255 A77 2.11829 -0.00001 0.00034 0.00000 0.00034 2.11863 A78 2.08179 0.00022 -0.00016 0.00000 -0.00016 2.08163 A79 2.11859 -0.00007 -0.00030 0.00000 -0.00030 2.11828 A80 2.08281 -0.00016 0.00046 0.00000 0.00046 2.08327 A81 2.07379 0.00574 0.00998 0.00000 0.00998 2.08377 A82 2.06067 -0.00488 -0.00897 0.00000 -0.00897 2.05169 A83 2.14867 -0.00085 -0.00100 0.00000 -0.00100 2.14768 A84 3.14322 -0.00002 -0.00173 0.00000 -0.00173 3.14150 A85 3.12139 0.00133 0.02051 0.00000 0.02051 3.14189 D1 0.00056 0.00014 -0.00031 0.00000 -0.00031 0.00026 D2 3.12751 -0.00006 0.00011 0.00000 0.00011 3.12762 D3 0.00768 -0.00013 0.00038 0.00000 0.00038 0.00807 D4 -3.11902 -0.00005 0.00593 0.00000 0.00593 -3.11309 D5 1.24902 0.00042 0.01533 0.00000 0.01533 1.26435 D6 -0.84456 -0.00236 -0.00454 0.00000 -0.00454 -0.84910 D7 -2.96035 0.00053 0.01022 0.00000 0.01022 -2.95013 D8 -0.00139 0.00047 0.00647 0.00000 0.00647 0.00508 D9 3.07729 0.00051 0.00938 0.00000 0.00938 3.08666 D10 -0.01427 0.00060 0.00819 0.00000 0.00819 -0.00609 D11 -3.14119 -0.00004 0.00104 0.00000 0.00104 -3.14016 D12 -3.08573 0.00044 0.00442 0.00000 0.00442 -3.08131 D13 0.07054 -0.00020 -0.00273 0.00000 -0.00273 0.06781 D14 -1.56832 0.00016 -0.01435 0.00000 -0.01435 -1.58267 D15 2.57631 -0.00027 -0.01742 0.00000 -0.01742 2.55888 D16 0.52837 0.00022 -0.01320 0.00000 -0.01320 0.51518 D17 1.49695 0.00003 -0.01104 0.00000 -0.01104 1.48591 D18 -0.64161 -0.00041 -0.01411 0.00000 -0.01411 -0.65572 D19 -2.68955 0.00009 -0.00988 0.00000 -0.00988 -2.69942 D20 0.01699 -0.00150 -0.01961 0.00000 -0.01961 -0.00262 D21 3.13147 0.00014 0.00053 0.00000 0.00053 3.13199 D22 -0.02536 0.00192 0.02450 0.00000 0.02450 -0.00086 D23 -3.13950 0.00026 0.00416 0.00000 0.00416 -3.13534 D24 0.02237 -0.00123 -0.01824 0.00000 -0.01824 0.00412 D25 -3.13454 -0.00057 -0.01080 0.00000 -0.01080 3.13784 D26 -0.00861 -0.00013 0.00009 0.00000 0.00009 -0.00853 D27 -3.13524 0.00004 -0.00060 0.00000 -0.00060 -3.13583 D28 0.01485 0.00005 0.00030 0.00000 0.00030 0.01515 D29 -3.12846 -0.00010 -0.00784 0.00000 -0.00784 -3.13630 D30 0.96036 -0.00172 -0.00773 0.00000 -0.00773 0.95263 D31 3.06309 0.00100 0.01168 0.00000 0.01168 3.07477 D32 -1.09908 0.00105 0.00697 0.00000 0.00697 -1.09210 D33 3.08408 -0.00169 -0.00734 0.00000 -0.00734 3.07674 D34 -1.09638 0.00102 0.01207 0.00000 0.01207 -1.08431 D35 1.02464 0.00107 0.00736 0.00000 0.00736 1.03200 D36 -1.09873 -0.00185 -0.01257 0.00000 -0.01257 -1.11129 D37 1.00400 0.00087 0.00685 0.00000 0.00685 1.01084 D38 3.12502 0.00091 0.00214 0.00000 0.00214 3.12715 D39 -1.04745 0.00155 0.00515 0.00000 0.00515 -1.04230 D40 1.09577 -0.00020 -0.00628 0.00000 -0.00628 1.08949 D41 -3.13261 0.00104 0.00205 0.00000 0.00205 -3.13057 D42 3.13010 0.00134 -0.00179 0.00000 -0.00179 3.12832 D43 -1.00986 -0.00042 -0.01322 0.00000 -0.01322 -1.02308 D44 1.04494 0.00082 -0.00489 0.00000 -0.00489 1.04005 D45 1.03170 -0.00146 -0.00795 0.00000 -0.00795 1.02375 D46 -3.10826 -0.00322 -0.01939 0.00000 -0.01939 -3.12765 D47 -1.05346 -0.00198 -0.01106 0.00000 -0.01106 -1.06452 D48 -0.03096 0.00050 0.00216 0.00000 0.00216 -0.02880 D49 -3.13457 0.00021 -0.00393 0.00000 -0.00393 -3.13850 D50 2.05422 -0.00201 -0.01078 0.00000 -0.01078 2.04344 D51 -1.04939 -0.00231 -0.01686 0.00000 -0.01686 -1.06626 D52 -2.13180 0.00078 0.00075 0.00000 0.00075 -2.13105 D53 1.04778 0.00049 -0.00534 0.00000 -0.00534 1.04244 D54 1.00865 0.00097 -0.00161 0.00000 -0.00161 1.00704 D55 3.10270 0.00128 0.00081 0.00000 0.00081 3.10351 D56 -1.09280 0.00133 0.00364 0.00000 0.00364 -1.08916 D57 -1.12226 -0.00153 -0.00929 0.00000 -0.00929 -1.13155 D58 0.97179 -0.00121 -0.00687 0.00000 -0.00687 0.96492 D59 3.05947 -0.00116 -0.00404 0.00000 -0.00404 3.05543 D60 3.09095 -0.00010 -0.00594 0.00000 -0.00594 3.08500 D61 -1.09819 0.00022 -0.00352 0.00000 -0.00352 -1.10171 D62 0.98949 0.00027 -0.00069 0.00000 -0.00069 0.98880 D63 2.38052 -0.00010 -0.01083 0.00000 -0.01083 2.36969 D64 -0.77743 -0.00024 -0.01006 0.00000 -0.01006 -0.78749 D65 -1.75495 0.00013 -0.00960 0.00000 -0.00960 -1.76456 D66 1.37028 -0.00002 -0.00883 0.00000 -0.00883 1.36145 D67 0.32177 -0.00048 -0.01210 0.00000 -0.01210 0.30966 D68 -2.83619 -0.00063 -0.01133 0.00000 -0.01133 -2.84752 D69 -0.01400 0.00000 -0.00066 0.00000 -0.00066 -0.01466 D70 3.12949 0.00016 0.00814 0.00000 0.00814 3.13764 D71 3.11140 -0.00010 -0.00696 0.00000 -0.00696 3.10445 D72 -0.02829 0.00006 0.00184 0.00000 0.00184 -0.02645 D73 2.83228 0.00022 -0.00032 0.00000 -0.00032 2.83196 D74 -0.30440 0.00014 -0.00301 0.00000 -0.00301 -0.30741 D75 -0.31130 0.00006 -0.00952 0.00000 -0.00952 -0.32082 D76 2.83520 -0.00002 -0.01221 0.00000 -0.01221 2.82299 D77 3.14122 -0.00017 -0.00863 0.00000 -0.00863 3.13259 D78 -0.02331 0.00000 -0.00423 0.00000 -0.00423 -0.02754 D79 -0.00524 -0.00011 -0.00597 0.00000 -0.00597 -0.01121 D80 3.11342 0.00007 -0.00158 0.00000 -0.00158 3.11185 D81 3.13996 0.00013 0.00699 0.00000 0.00699 -3.13623 D82 -0.00610 0.00010 0.00495 0.00000 0.00495 -0.00115 D83 0.00315 0.00006 0.00438 0.00000 0.00438 0.00754 D84 3.14028 0.00004 0.00234 0.00000 0.00234 -3.14057 D85 0.00367 0.00009 0.00361 0.00000 0.00361 0.00728 D86 3.13620 0.00007 0.00301 0.00000 0.00301 3.13921 D87 -3.11535 -0.00007 -0.00067 0.00000 -0.00067 -3.11602 D88 0.01718 -0.00009 -0.00127 0.00000 -0.00127 0.01590 D89 3.13826 -0.00008 -0.00029 0.00000 -0.00029 3.13798 D90 0.00005 -0.00004 0.00035 0.00000 0.00035 0.00040 D91 0.00573 -0.00006 0.00029 0.00000 0.00029 0.00603 D92 -3.13248 -0.00003 0.00093 0.00000 0.00093 -3.13155 D93 -3.14033 0.00004 -0.00126 0.00000 -0.00126 -3.14159 D94 0.00503 0.00001 -0.00186 0.00000 -0.00186 0.00317 D95 -0.00211 0.00000 -0.00191 0.00000 -0.00191 -0.00401 D96 -3.13993 -0.00003 -0.00251 0.00000 -0.00251 3.14074 D97 0.00047 -0.00001 -0.00048 0.00000 -0.00048 -0.00001 D98 -3.13664 0.00002 0.00156 0.00000 0.00156 -3.13507 D99 3.13829 0.00002 0.00011 0.00000 0.00011 3.13841 D100 0.00119 0.00005 0.00216 0.00000 0.00216 0.00335 D101 -3.10859 -0.00022 -0.00106 0.00000 -0.00106 -3.10965 D102 0.03023 -0.00032 -0.00303 0.00000 -0.00303 0.02720 D103 -0.00371 0.00035 0.00547 0.00000 0.00547 0.00176 D104 3.13511 0.00025 0.00350 0.00000 0.00350 3.13861 D105 -0.02160 -0.00047 -0.00054 0.00000 -0.00054 -0.02215 D106 3.10874 -0.00026 -0.00002 0.00000 -0.00002 3.10872 D107 -3.12708 -0.00046 -0.00572 0.00000 -0.00572 -3.13280 D108 0.00326 -0.00025 -0.00519 0.00000 -0.00519 -0.00194 D109 -3.14120 -0.00016 -0.00281 0.00000 -0.00281 3.13917 D110 0.00085 -0.00016 -0.00128 0.00000 -0.00128 -0.00043 D111 0.00317 -0.00006 -0.00081 0.00000 -0.00081 0.00235 D112 -3.13797 -0.00006 0.00072 0.00000 0.00072 -3.13725 D113 -3.13848 -0.00013 -0.00195 0.00000 -0.00195 -3.14042 D114 0.00048 0.00003 0.00014 0.00000 0.00014 0.00062 D115 0.00266 -0.00013 -0.00349 0.00000 -0.00349 -0.00083 D116 -3.14157 0.00003 -0.00140 0.00000 -0.00140 3.14022 D117 -0.00313 0.00022 0.00382 0.00000 0.00382 0.00069 D118 3.13898 0.00019 0.00218 0.00000 0.00218 3.14116 D119 3.14111 0.00006 0.00172 0.00000 0.00172 -3.14035 D120 0.00004 0.00003 0.00008 0.00000 0.00008 0.00012 D121 3.13062 0.00024 0.00114 0.00000 0.00114 3.13176 D122 0.00020 -0.00003 0.00052 0.00000 0.00052 0.00071 D123 -0.01148 0.00027 0.00275 0.00000 0.00275 -0.00873 D124 3.14128 0.00000 0.00212 0.00000 0.00212 -3.13978 Item Value Threshold Converged? Maximum Force 0.018361 0.000002 NO RMS Force 0.002754 0.000001 NO Maximum Displacement 0.275685 0.000006 NO RMS Displacement 0.063526 0.000004 NO Predicted change in Energy=-1.296021D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992913 7.927662 6.677234 2 9 0 -2.007023 10.812349 2.835657 3 9 0 2.412024 9.469446 -0.000115 4 8 0 1.072976 8.393431 4.471207 5 7 0 1.117257 11.169685 5.084447 6 7 0 2.151756 10.906533 5.914768 7 7 0 2.699685 12.550813 4.462387 8 7 0 -0.511390 7.358186 6.486221 9 7 0 3.789822 4.281938 11.978591 10 6 0 3.071518 11.759292 5.503209 11 6 0 1.464097 12.145287 4.227292 12 6 0 -0.104890 10.396140 5.145312 13 6 0 -0.064491 9.169023 4.193429 14 6 0 -1.365208 8.319449 4.372158 15 6 0 -1.373779 7.104251 3.433525 16 6 0 -1.499392 7.859303 5.800353 17 6 0 -2.209272 7.235633 8.040526 18 6 0 -0.890952 7.007091 7.765321 19 6 0 2.997874 4.744282 11.268432 20 6 0 0.109685 6.428975 8.681388 21 6 0 -0.108392 6.398455 10.064214 22 6 0 0.832834 5.843624 10.916355 23 6 0 2.017527 5.316196 10.389617 24 6 0 2.251295 5.348944 9.010530 25 6 0 1.300606 5.902604 8.167333 26 6 0 0.062450 9.652388 2.751353 27 6 0 1.187972 9.325459 1.997130 28 6 0 1.313250 9.799684 0.701563 29 6 0 0.352934 10.600276 0.105804 30 6 0 -0.775604 10.932589 0.846862 31 6 0 -0.899272 10.457754 2.141293 32 1 0 4.042589 11.816612 5.974317 33 1 0 0.794644 12.524686 3.468794 34 1 0 0.904671 7.946525 5.320411 35 1 0 -2.219806 8.957045 4.135848 36 1 0 -2.757790 7.022005 8.945741 37 1 0 -1.011571 6.825572 10.485829 38 1 0 0.658249 5.825469 11.985909 39 1 0 3.170016 4.940457 8.605431 40 1 0 1.475425 5.924272 7.098179 41 1 0 1.961282 8.705435 2.430137 42 1 0 0.485437 10.953813 -0.909426 43 1 0 -1.558930 11.555866 0.432552 44 1 0 -0.946211 11.045176 4.900699 45 1 0 -0.210298 10.061436 6.177614 46 1 0 -0.494604 6.482333 3.614641 47 1 0 -2.270386 6.502893 3.599933 48 1 0 -1.365064 7.426667 2.389953 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.904194 0.000000 3 F 8.727968 5.419683 0.000000 4 O 4.649188 4.244124 4.789946 0.000000 5 N 5.471853 3.865990 5.515433 2.843521 0.000000 6 N 5.993550 5.175446 6.092520 3.092461 1.352357 7 N 7.660597 5.274620 5.430607 4.464313 2.190560 8 N 2.553184 5.243547 7.421342 2.764458 4.375497 9 N 9.348861 12.642901 13.126232 8.980336 10.105092 10 C 7.268910 5.814131 5.997074 4.048237 2.083779 11 C 6.607233 3.970145 5.092117 3.780066 1.344178 12 C 4.096444 3.020902 5.802502 2.419221 1.447659 13 C 4.035582 2.884007 4.879466 1.404470 2.488592 14 C 2.848912 2.997885 5.891243 2.441316 3.846275 15 C 3.717694 3.808994 5.631726 2.953876 5.045648 16 C 1.733262 4.215163 7.178939 2.944317 4.279953 17 C 1.718012 6.318581 9.539298 4.985347 5.939777 18 C 2.539611 6.326705 8.790610 4.078006 5.342955 19 C 8.191614 11.531788 12.233174 7.951338 9.113955 20 C 3.986078 7.607036 9.482285 4.744749 6.035521 21 C 4.704314 8.679821 10.820083 6.054526 7.004636 22 C 6.078627 9.902055 11.610759 6.935352 7.903098 23 C 6.760625 10.171874 11.196055 6.737145 7.951015 24 C 6.292517 9.279608 9.909394 5.591313 7.112045 25 C 4.975497 7.966981 8.981359 4.462889 6.105730 26 C 5.265213 2.373887 3.622781 2.358821 2.976262 27 C 6.429387 3.622425 2.346918 2.646310 3.596901 28 C 7.599747 4.074808 1.344884 4.030571 4.596193 29 C 7.843548 3.614757 2.351563 4.944226 5.069053 30 C 6.923820 2.342254 3.608203 4.795879 4.647178 31 C 5.599952 1.354619 4.065349 3.685063 3.638047 32 H 8.069469 6.888944 6.622822 4.774528 3.125373 33 H 6.765523 3.343994 4.897319 4.260231 2.133177 34 H 4.127043 4.781727 5.735800 0.974268 3.238769 35 H 2.848853 2.275506 6.230778 3.357461 4.114803 36 H 2.453899 7.229349 10.618157 6.047894 6.865043 37 H 4.432348 8.683919 11.343107 6.555851 7.251079 38 H 6.777332 10.756383 12.649864 7.952180 8.740795 39 H 7.114987 9.724770 9.754061 5.780346 7.444086 40 H 4.914958 7.361375 7.989446 3.627628 5.630075 41 H 6.571668 4.511206 2.587085 2.247755 3.718907 42 H 8.877721 4.500890 2.596523 5.987652 6.030946 43 H 7.363167 2.555096 4.506531 5.765298 5.380636 44 H 4.130854 2.333224 6.146433 3.360555 2.075371 45 H 3.541972 3.867916 6.737311 2.709402 2.045881 46 H 4.208325 4.652232 5.517046 2.615971 5.170076 47 H 3.467246 4.384620 6.609519 3.938441 5.954733 48 H 4.613206 3.474710 4.914445 3.348177 5.237595 6 7 8 9 10 6 N 0.000000 7 N 2.261260 0.000000 8 N 4.473216 6.431973 0.000000 9 N 9.128991 11.227467 7.624294 0.000000 10 C 1.320054 1.359439 5.759624 9.917528 0.000000 11 C 2.203398 1.321514 5.649925 11.283790 2.088243 12 C 2.438239 3.602033 3.345511 9.962227 3.475031 13 C 3.300560 4.376015 2.955630 9.967351 4.273122 14 C 4.630516 5.868215 2.474327 10.036616 5.726808 15 C 5.748332 6.878715 3.182319 10.375278 6.761189 16 C 4.757056 6.436821 1.302951 8.885041 6.015931 17 C 6.083824 8.071684 2.305143 7.760271 7.401906 18 C 5.280933 7.384775 1.379649 6.862052 6.587999 19 C 8.206764 10.361134 6.482049 1.159858 9.080396 20 C 5.645597 7.873054 2.463316 5.387460 6.876450 21 C 6.530615 8.781644 3.726328 4.831207 7.723546 22 C 7.237988 9.493430 4.871029 3.508702 8.325202 23 C 7.161994 9.377477 5.079532 2.595296 8.154837 24 C 6.362424 8.529570 4.247542 3.509267 7.353001 25 C 5.553180 7.738393 2.868481 4.832023 6.673416 26 C 3.993153 4.275922 4.420622 11.308270 4.589798 27 C 4.333192 4.331936 5.187478 11.481999 4.665176 28 C 5.394971 4.861554 6.538539 12.796496 5.476073 29 C 6.088811 5.318989 7.208878 13.881523 6.153535 30 C 5.852673 5.269564 6.681956 13.747352 6.096339 31 C 4.873323 4.766640 5.351278 12.526003 5.363175 32 H 2.099296 2.151366 6.393616 9.637765 1.080837 33 H 3.231557 2.148742 6.123994 12.220092 3.147829 34 H 3.266516 5.015750 1.926262 8.129247 4.389286 35 H 5.106428 6.101081 3.316517 10.930731 6.141692 36 H 6.955572 8.969516 3.347919 7.718638 8.262793 37 H 6.896047 9.101300 4.065799 5.634873 8.114167 38 H 8.056459 10.295684 5.827851 3.491317 9.113700 39 H 6.623487 8.677761 4.887659 3.492280 7.491995 40 H 5.165346 7.235831 2.525477 5.645540 6.256109 41 H 4.125986 4.411599 4.937712 10.681005 4.472408 42 H 7.024847 6.025751 8.283586 14.884014 6.961214 43 H 6.651730 5.946872 7.440750 14.657087 6.869788 44 H 3.262661 3.968831 4.036935 10.875107 4.124940 45 H 2.522414 4.196070 2.737418 9.113446 3.756042 46 H 5.645117 6.910036 3.002228 9.651617 6.643057 47 H 6.656263 7.875453 3.486582 10.576421 7.732278 48 H 6.074686 6.861053 4.184837 11.331556 6.938823 11 12 13 14 15 11 C 0.000000 12 C 2.522696 0.000000 13 C 3.346024 1.553554 0.000000 14 C 4.760567 2.549278 1.563837 0.000000 15 C 5.839149 3.921331 2.560269 1.535517 0.000000 16 C 5.443019 2.968040 2.521213 1.506480 2.487521 17 C 7.220741 4.774882 4.810222 3.917145 4.683991 18 C 6.668205 4.355226 4.256219 3.668890 4.359704 19 C 10.329812 8.891752 8.888874 8.909371 9.277207 20 C 7.372221 5.318673 5.261177 4.931396 5.495156 21 C 8.340771 6.338541 6.491848 6.137532 6.787149 22 C 9.211570 7.410106 7.553887 7.334003 7.902599 23 C 9.215043 7.603501 7.587610 7.528096 7.942627 24 C 8.348013 6.779801 6.569652 6.589194 6.879335 25 C 7.383885 5.594631 5.322114 5.229823 5.568234 26 C 3.218316 2.512411 1.526217 2.538099 3.003518 27 C 3.605731 3.567758 2.533153 3.629262 3.682332 28 C 4.237378 4.702530 3.806446 4.778964 4.684987 29 C 4.539648 5.064377 4.351023 5.133806 5.126154 30 C 4.232518 4.383413 3.849072 4.427623 4.658843 31 C 3.575566 3.107888 2.562995 3.125093 3.625053 32 H 3.131892 4.461678 5.200904 6.636365 7.615709 33 H 1.080477 2.854922 3.538881 4.813008 5.838186 34 H 4.374640 2.655275 1.924543 2.488093 3.075891 35 H 4.872822 2.750070 2.166479 1.092112 2.154499 36 H 8.144698 5.732881 5.869243 4.953817 5.683905 37 H 8.578904 6.487846 6.781078 6.303467 7.067096 38 H 10.039205 8.262396 8.510256 8.263384 8.883001 39 H 8.601618 7.243059 6.914374 7.064449 7.216418 40 H 6.851507 5.129200 4.619234 4.608389 4.789573 41 H 3.912741 3.807850 2.725412 3.871171 3.833173 42 H 5.363139 6.108955 5.433877 6.185458 6.094017 43 H 4.887347 5.066488 4.698357 5.102198 5.371871 44 H 2.733735 1.090368 2.190345 2.807936 4.226856 45 H 3.309047 1.090315 2.180517 2.761885 4.198650 46 H 6.023363 4.220511 2.781779 2.169510 1.092032 47 H 6.795334 4.715394 3.510906 2.171532 1.092349 48 H 5.800461 4.242383 2.824858 2.173981 1.092277 16 17 18 19 20 16 C 0.000000 17 C 2.431310 0.000000 18 C 2.226558 1.365993 0.000000 19 C 7.734898 6.613665 5.702198 0.000000 20 C 3.596572 2.537511 1.474677 4.227602 0.000000 21 C 4.716934 3.034777 2.503547 3.719586 1.400249 22 C 5.972915 4.411631 3.775462 2.453550 2.420879 23 C 6.316443 5.202720 4.266768 1.435438 2.792164 24 C 5.538483 4.939347 3.764799 2.453796 2.421010 25 C 4.155870 3.756633 2.486852 3.720113 1.399861 26 C 3.866641 6.243138 5.748604 10.258989 6.749663 27 C 4.882218 7.240944 6.555057 10.498570 7.364213 28 C 6.137890 8.534805 7.909093 11.834432 8.745734 29 C 6.585737 8.991414 8.551399 12.879931 9.539369 30 C 5.874184 8.214115 7.955370 12.694227 9.079983 31 C 4.527782 6.848293 6.598244 11.451470 7.747380 32 H 6.812057 8.021244 7.118919 8.895894 7.198792 33 H 5.697768 7.609095 7.193415 11.234913 8.049721 34 H 2.453054 4.195358 3.175591 7.072115 3.772417 35 H 2.120049 4.267303 4.329116 9.790061 5.699088 36 H 3.489712 1.079779 2.208777 6.611397 2.940064 37 H 4.822888 2.753569 2.729223 4.584744 2.161136 38 H 6.859519 5.077133 4.648615 2.675366 3.403674 39 H 6.179927 5.875686 4.633381 2.675760 3.403980 40 H 3.778655 4.023018 2.686506 4.593608 2.150935 41 H 4.904137 7.143549 6.283613 9.740673 6.905709 42 H 7.650927 10.059223 9.629241 13.898591 10.611271 43 H 6.517777 8.773176 8.654885 13.585964 9.854572 44 H 3.356363 5.095729 4.951286 9.788007 6.059525 45 H 2.579434 3.930840 3.509006 8.030001 4.423353 46 H 2.771819 4.805830 4.202452 8.590619 5.102934 47 H 2.697430 4.501056 4.416731 9.468534 5.611719 48 H 3.440356 5.716481 5.412523 10.249771 6.538534 21 22 23 24 25 21 C 0.000000 22 C 1.385601 0.000000 23 C 2.407635 1.399689 0.000000 24 C 2.789237 2.426706 1.399143 0.000000 25 C 2.414395 2.789160 2.407571 1.386120 0.000000 26 C 8.005948 9.042535 8.998220 7.904933 6.702742 27 C 8.679041 9.581329 9.337890 8.132103 7.056913 28 C 10.062239 10.964633 10.698414 9.472484 8.421705 29 C 10.818412 11.820493 11.681146 10.510681 9.378403 30 C 10.293839 11.396461 11.419703 10.343340 9.121442 31 C 8.937341 10.064397 10.147816 9.122084 7.867783 32 H 7.957030 8.390641 8.114872 7.366006 6.877738 33 H 9.046864 10.005209 10.067550 9.182807 8.135369 34 H 5.091805 5.978456 5.818413 4.709331 3.526945 35 H 6.793377 8.061468 8.385725 7.534697 6.162449 36 H 2.942635 4.261981 5.272401 5.281501 4.281303 37 H 1.084398 2.133402 3.385691 3.873400 3.401978 38 H 2.146850 1.083862 2.157578 3.408482 3.872996 39 H 3.873211 3.408591 2.157019 1.083981 2.147638 40 H 3.395687 3.872711 3.390752 2.142443 1.083569 41 H 8.239225 9.026585 8.651209 7.392679 6.419328 42 H 11.896415 12.887351 12.720000 11.529889 10.419538 43 H 11.021427 12.176221 12.282820 11.252795 9.998157 44 H 6.996845 8.149187 8.469543 7.717629 6.493468 45 H 5.341673 6.429131 6.724691 6.024320 4.851567 46 H 6.461670 7.448829 7.319219 6.159557 4.928069 47 H 6.817041 7.974625 8.117528 7.145051 5.828677 48 H 7.844152 8.946301 8.938156 7.824770 6.542681 26 27 28 29 30 26 C 0.000000 27 C 1.393748 0.000000 28 C 2.405792 1.385308 0.000000 29 C 2.825208 2.428901 1.384949 0.000000 30 C 2.443018 2.785968 2.380735 1.390395 0.000000 31 C 1.394882 2.378963 2.720502 2.394065 1.384310 32 H 5.559935 5.492968 6.270505 7.037931 7.091353 33 H 3.049741 3.543381 3.918182 3.899764 3.446008 34 H 3.196774 3.609143 4.993485 5.876983 5.634940 35 H 2.758446 4.040148 4.998684 5.055735 4.099503 36 H 7.296787 8.316136 9.604964 10.031206 9.209428 37 H 8.304609 9.118411 10.487230 11.129024 10.480122 38 H 10.013856 10.597464 11.981648 12.807376 12.337625 39 H 8.132004 8.174740 9.462072 10.593071 10.567353 40 H 5.898325 6.137703 7.480763 8.486360 8.320417 41 H 2.146034 1.081634 2.145995 3.402900 3.867496 42 H 3.908187 3.404873 2.147690 1.083161 2.162226 43 H 3.410123 3.868862 3.377271 2.162207 1.083386 44 H 2.752625 3.992853 4.928403 4.987658 4.058987 45 H 3.461355 4.469146 5.690066 6.121638 5.430967 46 H 3.332390 3.678420 4.770658 5.476104 5.248271 47 H 4.010178 4.743005 5.666729 5.989932 5.425494 48 H 2.668753 3.205888 3.956670 4.270907 3.875576 31 32 33 34 35 31 C 0.000000 32 H 6.400043 0.000000 33 H 2.983925 4.162712 0.000000 34 H 4.434780 5.025107 4.939650 0.000000 35 H 2.823861 7.125636 4.718043 3.490945 0.000000 36 H 7.845952 8.835314 8.537929 5.235587 5.212376 37 H 9.101463 8.414794 9.218519 5.622282 6.806266 38 H 10.990923 9.137111 10.836944 6.999176 8.928237 39 H 9.422565 7.413882 9.462978 4.995957 8.072194 40 H 7.124771 6.524804 7.563158 2.752404 5.623864 41 H 3.367020 5.154849 4.126321 3.169551 4.522638 42 H 3.386795 7.796389 4.661765 6.930398 6.063021 43 H 2.135602 7.883918 3.961904 6.556511 4.572202 44 H 2.821629 5.160998 2.696271 3.633670 2.562681 45 H 4.113835 4.605325 3.796737 2.539843 3.070279 46 H 4.258930 7.389772 6.180085 2.647920 3.061401 47 H 4.432664 8.586441 6.758224 3.889101 2.512494 48 H 3.076733 7.833390 5.640747 3.742931 2.474023 36 37 38 39 40 36 H 0.000000 37 H 2.336608 0.000000 38 H 4.726906 2.457386 0.000000 39 H 6.291862 4.957340 4.303470 0.000000 40 H 4.747484 4.298100 4.956556 2.472112 0.000000 41 H 8.219286 8.790103 10.065032 7.332827 5.455413 42 H 11.095132 12.212094 13.878741 11.571513 9.507791 43 H 9.719441 11.124012 13.085618 11.529202 9.238654 44 H 5.985823 7.000214 8.945380 8.242326 6.075927 45 H 4.836361 5.447345 7.241138 6.598882 4.561275 46 H 5.816689 6.899151 8.475769 6.380815 4.040728 47 H 5.393023 7.007446 8.908445 7.556069 5.157870 48 H 6.714297 8.125852 9.936800 8.085812 5.700259 41 42 43 44 45 41 H 0.000000 42 H 4.287891 0.000000 43 H 4.950474 2.518493 0.000000 44 H 4.475665 5.984607 4.538785 0.000000 45 H 4.538511 7.176804 6.087517 1.771955 0.000000 46 H 3.518041 6.435977 6.082698 4.762082 4.411308 47 H 4.911886 6.909383 6.005914 4.906910 4.853003 48 H 3.563908 5.172139 4.573761 4.424126 4.756246 46 47 48 46 H 0.000000 47 H 1.775962 0.000000 48 H 1.774635 1.771162 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2319116 0.0729735 0.0655470 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.4774493607 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4349931448 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Lowest energy guess from the checkpoint file: "/tmp/Gau-13308.chk" B after Tr= -0.000001 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. B after Tr= -0.042863 0.008163 -0.015310 Rot= 0.999999 -0.000420 -0.000386 0.000936 Ang= -0.13 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 5.11D-15 for 3657. Iteration 1 A*A^-1 deviation from orthogonality is 3.92D-15 for 3604 3437. Iteration 1 A^-1*A deviation from unit magnitude is 5.11D-15 for 3669. Iteration 1 A^-1*A deviation from orthogonality is 2.14D-15 for 3661 3511. Error on total polarization charges = 0.01037 SCF Done: E(RwB97XD) = -1794.99735037 A.U. after 1 cycles NFock= 1 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 0.000000022 0.000002008 0.000001120 2 9 0.000000418 0.000001778 0.000001258 3 9 -0.000001450 -0.000000588 -0.000000743 4 8 -0.000000338 -0.000000249 -0.000000491 5 7 0.000001664 0.000000036 -0.000000206 6 7 0.000001996 -0.000001509 -0.000000080 7 7 0.000001687 -0.000001238 -0.000000517 8 7 -0.000000652 0.000000310 0.000000375 9 7 0.000000036 -0.000003130 -0.000001887 10 6 0.000002003 -0.000001841 -0.000000439 11 6 0.000001868 -0.000000641 -0.000000301 12 6 0.000000680 0.000000193 0.000000540 13 6 -0.000000092 0.000000507 0.000000123 14 6 -0.000000666 0.000001364 0.000000577 15 6 -0.000001768 0.000001548 0.000000507 16 6 -0.000000140 0.000000974 0.000000689 17 6 0.000000237 0.000001237 0.000000949 18 6 0.000000230 0.000000480 0.000000074 19 6 -0.000000101 -0.000002533 -0.000001570 20 6 -0.000000042 -0.000000282 -0.000000308 21 6 0.000000324 -0.000000292 -0.000000296 22 6 0.000000475 -0.000001164 -0.000000333 23 6 -0.000000086 -0.000001766 -0.000001094 24 6 -0.000000500 -0.000001696 -0.000001306 25 6 -0.000000765 -0.000000870 -0.000000849 26 6 -0.000000369 0.000000581 0.000000225 27 6 -0.000000919 -0.000000008 -0.000000290 28 6 -0.000001213 0.000000122 -0.000000094 29 6 -0.000000837 0.000000702 0.000000204 30 6 -0.000000283 0.000001350 0.000000855 31 6 -0.000000094 0.000001234 0.000000687 32 1 0.000002322 -0.000002426 -0.000000993 33 1 0.000001906 -0.000000065 0.000000560 34 1 -0.000000453 -0.000000410 -0.000000133 35 1 -0.000000202 0.000001765 0.000001040 36 1 0.000000451 0.000001420 0.000001094 37 1 0.000000941 0.000000056 0.000000250 38 1 0.000000927 -0.000001165 -0.000000525 39 1 -0.000000999 -0.000002205 -0.000001591 40 1 -0.000001030 -0.000000937 -0.000000741 41 1 -0.000001058 -0.000000623 -0.000000588 42 1 -0.000000987 0.000000813 0.000000314 43 1 -0.000000080 0.000001908 0.000001213 44 1 0.000001472 0.000000778 0.000000916 45 1 0.000001263 0.000000347 0.000000440 46 1 -0.000001905 0.000000684 0.000000027 47 1 -0.000001990 0.000001933 0.000000735 48 1 -0.000001906 0.000001510 0.000000601 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003130 RMS 0.000001084 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000000364 RMS 0.000000089 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 Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 43 44 ITU= 0 0 0 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 0 -1 0 ITU= 0 0 -1 0 0 0 -1 0 0 0 0 0 0 -1 0 1 -1 1 1 1 ITU= 0 -1 0 0 Use linear search instead of GDIIS. Eigenvalues --- -0.44154 0.00000 0.00000 0.00013 0.00138 Eigenvalues --- 0.00372 0.00464 0.00793 0.00861 0.01080 Eigenvalues --- 0.01216 0.01531 0.01674 0.01799 0.01920 Eigenvalues --- 0.01944 0.02061 0.02095 0.02105 0.02151 Eigenvalues --- 0.02173 0.02191 0.02200 0.02217 0.02236 Eigenvalues --- 0.02242 0.02255 0.02264 0.02280 0.02311 Eigenvalues --- 0.02353 0.02490 0.02602 0.02804 0.03660 Eigenvalues --- 0.04083 0.04407 0.04724 0.05189 0.05457 Eigenvalues --- 0.05499 0.05793 0.05856 0.06241 0.06540 Eigenvalues --- 0.07159 0.08164 0.08319 0.08554 0.09311 Eigenvalues --- 0.11108 0.12347 0.14211 0.15260 0.15764 Eigenvalues --- 0.15921 0.15955 0.15984 0.15999 0.16006 Eigenvalues --- 0.16013 0.16031 0.16053 0.16244 0.16556 Eigenvalues --- 0.17890 0.18963 0.19237 0.20647 0.21021 Eigenvalues --- 0.21740 0.22448 0.22664 0.23040 0.23190 Eigenvalues --- 0.23534 0.23986 0.24400 0.24517 0.24728 Eigenvalues --- 0.24873 0.25222 0.25294 0.25677 0.25889 Eigenvalues --- 0.27648 0.28157 0.28667 0.29324 0.30594 Eigenvalues --- 0.31259 0.32821 0.33824 0.34344 0.34507 Eigenvalues --- 0.34651 0.34769 0.35016 0.35136 0.35221 Eigenvalues --- 0.35464 0.35496 0.35533 0.35565 0.35595 Eigenvalues --- 0.35773 0.35967 0.36156 0.36622 0.37123 Eigenvalues --- 0.37723 0.38446 0.39239 0.40857 0.42216 Eigenvalues --- 0.42912 0.43135 0.44119 0.44911 0.45419 Eigenvalues --- 0.45837 0.46106 0.46903 0.47243 0.47267 Eigenvalues --- 0.47793 0.48044 0.48572 0.49538 0.52797 Eigenvalues --- 0.53050 0.54350 0.55061 0.57994 0.60214 Eigenvalues --- 0.63012 0.74373 1.26507 RFO step: Lambda=-4.41542081D-01 EMin=-4.41542077D-01 I= 1 Eig= -4.42D-01 Dot1= -5.77D-08 I= 1 Stepn= -1.25D-01 RXN= 1.25D-01 EDone=F Mixed 1 eigenvectors in step. Raw Step.Grad= 5.77D-08. RFO eigenvector is Hessian eigenvector with negative curvature. Taking step of 1.25D-01 in eigenvector direction(s). Step.Grad= 8.43D-10. Skip linear search -- no minimum in search direction. Maximum step size ( 0.050) exceeded in Quadratic search. -- Step size not scaled. Iteration 1 RMS(Cart)= 0.04588873 RMS(Int)= 0.00033051 Iteration 2 RMS(Cart)= 0.00091447 RMS(Int)= 0.00002128 Iteration 3 RMS(Cart)= 0.00000034 RMS(Int)= 0.00002128 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27539 0.00000 0.00000 -0.01180 -0.01179 3.26360 R2 3.24657 0.00000 0.00000 0.00968 0.00969 3.25626 R3 2.55986 0.00000 0.00000 -0.00586 -0.00586 2.55399 R4 2.54146 0.00000 0.00000 0.00421 0.00421 2.54567 R5 2.65406 0.00000 0.00000 0.02333 0.02333 2.67740 R6 1.84110 0.00000 0.00000 -0.00376 -0.00376 1.83734 R7 2.55558 0.00000 0.00000 0.00167 0.00167 2.55726 R8 2.54013 0.00000 0.00000 -0.00319 -0.00319 2.53694 R9 2.73568 0.00000 0.00000 0.02662 0.02662 2.76230 R10 2.49454 0.00000 0.00000 0.00425 0.00425 2.49879 R11 2.56897 0.00000 0.00000 -0.01003 -0.01003 2.55894 R12 2.49730 0.00000 0.00000 -0.00524 -0.00524 2.49206 R13 2.46222 0.00000 0.00000 0.02368 0.02368 2.48591 R14 2.60716 0.00000 0.00000 -0.03394 -0.03395 2.57321 R15 2.19181 0.00000 0.00000 -0.00866 -0.00866 2.18316 R16 2.04249 0.00000 0.00000 0.00052 0.00052 2.04301 R17 2.04181 0.00000 0.00000 -0.00093 -0.00093 2.04087 R18 2.93579 0.00000 0.00000 -0.01561 -0.01561 2.92018 R19 2.06050 0.00000 0.00000 -0.01083 -0.01083 2.04967 R20 2.06040 0.00000 0.00000 -0.00235 -0.00235 2.05805 R21 2.95522 0.00000 0.00000 0.02193 0.02193 2.97716 R22 2.88413 0.00000 0.00000 0.01164 0.01164 2.89577 R23 2.90171 0.00000 0.00000 0.00705 0.00705 2.90875 R24 2.84683 0.00000 0.00000 0.01130 0.01130 2.85813 R25 2.06379 0.00000 0.00000 0.00360 0.00360 2.06739 R26 2.06364 0.00000 0.00000 0.01496 0.01496 2.07860 R27 2.06424 0.00000 0.00000 0.00140 0.00140 2.06564 R28 2.06410 0.00000 0.00000 -0.00216 -0.00216 2.06194 R29 2.58135 0.00000 0.00000 -0.00253 -0.00254 2.57881 R30 2.04049 0.00000 0.00000 -0.00741 -0.00741 2.03308 R31 2.78674 0.00000 0.00000 0.00388 0.00388 2.79062 R32 2.71258 0.00000 0.00000 0.04093 0.04093 2.75351 R33 2.64609 0.00000 0.00000 0.00352 0.00351 2.64960 R34 2.64535 0.00000 0.00000 -0.00126 -0.00126 2.64409 R35 2.61841 0.00000 0.00000 0.00790 0.00790 2.62631 R36 2.04922 0.00000 0.00000 -0.00754 -0.00754 2.04167 R37 2.64503 0.00000 0.00000 0.01402 0.01402 2.65905 R38 2.04820 0.00000 0.00000 0.00622 0.00622 2.05442 R39 2.64400 0.00000 0.00000 0.01112 0.01112 2.65512 R40 2.61939 0.00000 0.00000 0.01307 0.01307 2.63246 R41 2.04843 0.00000 0.00000 0.00559 0.00559 2.05402 R42 2.04765 0.00000 0.00000 -0.00786 -0.00786 2.03979 R43 2.63380 0.00000 0.00000 0.00954 0.00954 2.64334 R44 2.63595 0.00000 0.00000 0.01891 0.01891 2.65485 R45 2.61785 0.00000 0.00000 -0.00295 -0.00295 2.61491 R46 2.04399 0.00000 0.00000 0.00014 0.00014 2.04414 R47 2.61717 0.00000 0.00000 0.00013 0.00013 2.61731 R48 2.62746 0.00000 0.00000 0.00083 0.00083 2.62830 R49 2.04688 0.00000 0.00000 -0.00622 -0.00622 2.04066 R50 2.61597 0.00000 0.00000 -0.00650 -0.00650 2.60947 R51 2.04730 0.00000 0.00000 -0.00022 -0.00022 2.04709 A1 1.56333 0.00000 0.00000 -0.01080 -0.01078 1.55254 A2 1.86063 0.00000 0.00000 0.00563 0.00563 1.86626 A3 1.91279 0.00000 0.00000 0.00253 0.00252 1.91531 A4 2.11298 0.00000 0.00000 -0.01055 -0.01055 2.10243 A5 2.25553 0.00000 0.00000 0.00835 0.00835 2.26389 A6 1.78838 0.00000 0.00000 -0.00886 -0.00886 1.77952 A7 1.78572 0.00000 0.00000 -0.00126 -0.00127 1.78445 A8 1.95767 0.00000 0.00000 0.00272 0.00271 1.96037 A9 2.00893 0.00000 0.00000 0.00662 0.00662 2.01555 A10 2.12277 0.00000 0.00000 0.00189 0.00189 2.12466 A11 2.15146 0.00000 0.00000 -0.00848 -0.00849 2.14298 A12 1.92894 0.00000 0.00000 0.00103 0.00101 1.92995 A13 2.14437 0.00000 0.00000 0.00731 0.00730 2.15167 A14 2.20985 0.00000 0.00000 -0.00828 -0.00828 2.20157 A15 1.95449 0.00000 0.00000 -0.02652 -0.02655 1.92794 A16 1.90065 0.00000 0.00000 0.01545 0.01549 1.91614 A17 1.86028 0.00000 0.00000 -0.00115 -0.00128 1.85899 A18 1.93134 0.00000 0.00000 0.00697 0.00706 1.93839 A19 1.91787 0.00000 0.00000 0.00212 0.00198 1.91985 A20 1.89709 0.00000 0.00000 0.00364 0.00360 1.90069 A21 1.91354 0.00000 0.00000 -0.01997 -0.01997 1.89357 A22 1.92945 0.00000 0.00000 0.00635 0.00635 1.93579 A23 1.86964 0.00000 0.00000 0.00621 0.00627 1.87591 A24 1.91501 0.00000 0.00000 0.00372 0.00373 1.91874 A25 1.90809 0.00000 0.00000 0.01205 0.01208 1.92017 A26 1.92754 0.00000 0.00000 -0.00842 -0.00846 1.91908 A27 1.94412 0.00000 0.00000 -0.00718 -0.00718 1.93694 A28 1.92663 0.00000 0.00000 0.00673 0.00673 1.93336 A29 1.88490 0.00000 0.00000 0.00589 0.00590 1.89080 A30 1.91484 0.00000 0.00000 0.00119 0.00120 1.91603 A31 1.90222 0.00000 0.00000 0.00173 0.00174 1.90396 A32 1.88994 0.00000 0.00000 -0.00843 -0.00845 1.88150 A33 1.92285 0.00000 0.00000 0.00623 0.00620 1.92904 A34 1.92531 0.00000 0.00000 0.00508 0.00506 1.93037 A35 1.92877 0.00000 0.00000 0.01489 0.01484 1.94361 A36 1.89867 0.00000 0.00000 -0.00729 -0.00730 1.89136 A37 1.89667 0.00000 0.00000 -0.01005 -0.01011 1.88657 A38 1.89083 0.00000 0.00000 -0.00967 -0.00971 1.88112 A39 1.98477 0.00000 0.00000 0.00193 0.00194 1.98672 A40 2.14638 0.00000 0.00000 -0.00176 -0.00177 2.14461 A41 2.15193 0.00000 0.00000 -0.00024 -0.00025 2.15169 A42 1.92595 0.00000 0.00000 0.00885 0.00884 1.93479 A43 2.10973 0.00000 0.00000 -0.00099 -0.00098 2.10875 A44 2.24729 0.00000 0.00000 -0.00781 -0.00781 2.23948 A45 1.99295 0.00000 0.00000 -0.00275 -0.00277 1.99018 A46 2.08175 0.00000 0.00000 0.01199 0.01200 2.09375 A47 2.20844 0.00000 0.00000 -0.00922 -0.00921 2.19922 A48 2.11336 0.00000 0.00000 -0.01020 -0.01020 2.10317 A49 2.09043 0.00000 0.00000 0.01102 0.01102 2.10145 A50 2.07939 0.00000 0.00000 -0.00082 -0.00083 2.07856 A51 2.10630 0.00000 0.00000 0.00538 0.00538 2.11168 A52 2.10029 0.00000 0.00000 -0.00073 -0.00072 2.09956 A53 2.07645 0.00000 0.00000 -0.00464 -0.00464 2.07181 A54 2.08794 0.00000 0.00000 -0.00330 -0.00330 2.08464 A55 2.09921 0.00000 0.00000 0.00896 0.00896 2.10817 A56 2.09599 0.00000 0.00000 -0.00565 -0.00566 2.09033 A57 2.09185 0.00000 0.00000 -0.00734 -0.00734 2.08451 A58 2.09286 0.00000 0.00000 0.01009 0.01008 2.10294 A59 2.09847 0.00000 0.00000 -0.00274 -0.00273 2.09574 A60 2.08788 0.00000 0.00000 -0.00054 -0.00054 2.08734 A61 2.09572 0.00000 0.00000 -0.00202 -0.00202 2.09369 A62 2.09958 0.00000 0.00000 0.00256 0.00256 2.10214 A63 2.10633 0.00000 0.00000 0.00204 0.00203 2.10836 A64 2.08526 0.00000 0.00000 0.00218 0.00218 2.08744 A65 2.09157 0.00000 0.00000 -0.00420 -0.00420 2.08738 A66 2.09924 0.00000 0.00000 -0.00120 -0.00120 2.09804 A67 2.13976 0.00000 0.00000 0.00652 0.00653 2.14628 A68 2.04377 0.00000 0.00000 -0.00537 -0.00537 2.03840 A69 2.09304 0.00000 0.00000 -0.00109 -0.00109 2.09194 A70 2.08884 0.00000 0.00000 0.00046 0.00046 2.08930 A71 2.10130 0.00000 0.00000 0.00064 0.00064 2.10194 A72 2.06891 0.00000 0.00000 -0.00591 -0.00591 2.06299 A73 2.07603 0.00000 0.00000 -0.00060 -0.00060 2.07544 A74 2.13824 0.00000 0.00000 0.00651 0.00651 2.14475 A75 2.06201 0.00000 0.00000 -0.00442 -0.00442 2.05759 A76 2.10255 0.00000 0.00000 0.01064 0.01064 2.11318 A77 2.11863 0.00000 0.00000 -0.00622 -0.00623 2.11240 A78 2.08163 0.00000 0.00000 0.00628 0.00628 2.08791 A79 2.11828 0.00000 0.00000 -0.00448 -0.00447 2.11381 A80 2.08327 0.00000 0.00000 -0.00181 -0.00181 2.08147 A81 2.08377 0.00000 0.00000 0.00194 0.00195 2.08571 A82 2.05169 0.00000 0.00000 -0.00006 -0.00006 2.05163 A83 2.14768 0.00000 0.00000 -0.00190 -0.00191 2.14577 A84 3.14150 0.00000 0.00000 0.00148 0.00148 3.14298 A85 3.14189 0.00000 0.00000 -0.01497 -0.01497 3.12692 D1 0.00026 0.00000 0.00000 0.00045 0.00044 0.00070 D2 3.12762 0.00000 0.00000 -0.00449 -0.00449 3.12312 D3 0.00807 0.00000 0.00000 0.00149 0.00148 0.00955 D4 -3.11309 0.00000 0.00000 -0.00107 -0.00109 -3.11418 D5 1.26435 0.00000 0.00000 -0.00771 -0.00771 1.25664 D6 -0.84910 0.00000 0.00000 -0.00339 -0.00338 -0.85248 D7 -2.95013 0.00000 0.00000 -0.00065 -0.00066 -2.95079 D8 0.00508 0.00000 0.00000 -0.00804 -0.00802 -0.00294 D9 3.08666 0.00000 0.00000 -0.00232 -0.00235 3.08432 D10 -0.00609 0.00000 0.00000 0.00824 0.00826 0.00217 D11 -3.14016 0.00000 0.00000 0.00052 0.00050 -3.13965 D12 -3.08131 0.00000 0.00000 0.00279 0.00278 -3.07853 D13 0.06781 0.00000 0.00000 -0.00493 -0.00497 0.06283 D14 -1.58267 0.00000 0.00000 0.00588 0.00581 -1.57686 D15 2.55888 0.00000 0.00000 0.00390 0.00396 2.56284 D16 0.51518 0.00000 0.00000 -0.00762 -0.00758 0.50759 D17 1.48591 0.00000 0.00000 0.01241 0.01232 1.49823 D18 -0.65572 0.00000 0.00000 0.01043 0.01047 -0.64525 D19 -2.69942 0.00000 0.00000 -0.00110 -0.00108 -2.70050 D20 -0.00262 0.00000 0.00000 0.00551 0.00552 0.00290 D21 3.13199 0.00000 0.00000 0.00969 0.00970 -3.14149 D22 -0.00086 0.00000 0.00000 -0.00080 -0.00082 -0.00168 D23 -3.13534 0.00000 0.00000 -0.00511 -0.00510 -3.14044 D24 0.00412 0.00000 0.00000 -0.00448 -0.00448 -0.00035 D25 3.13784 0.00000 0.00000 0.00368 0.00363 3.14148 D26 -0.00853 0.00000 0.00000 -0.00235 -0.00235 -0.01088 D27 -3.13583 0.00000 0.00000 0.00262 0.00262 -3.13322 D28 0.01515 0.00000 0.00000 0.00351 0.00350 0.01865 D29 -3.13630 0.00000 0.00000 0.00537 0.00538 -3.13092 D30 0.95263 0.00000 0.00000 -0.00548 -0.00549 0.94715 D31 3.07477 0.00000 0.00000 -0.00801 -0.00800 3.06677 D32 -1.09210 0.00000 0.00000 -0.00845 -0.00839 -1.10050 D33 3.07674 0.00000 0.00000 0.00089 0.00085 3.07759 D34 -1.08431 0.00000 0.00000 -0.00165 -0.00166 -1.08597 D35 1.03200 0.00000 0.00000 -0.00209 -0.00205 1.02995 D36 -1.11129 0.00000 0.00000 0.01122 0.01118 -1.10012 D37 1.01084 0.00000 0.00000 0.00868 0.00866 1.01951 D38 3.12715 0.00000 0.00000 0.00824 0.00827 3.13542 D39 -1.04230 0.00000 0.00000 -0.00670 -0.00671 -1.04901 D40 1.08949 0.00000 0.00000 -0.00543 -0.00545 1.08404 D41 -3.13057 0.00000 0.00000 -0.00829 -0.00828 -3.13885 D42 3.12832 0.00000 0.00000 0.01168 0.01169 3.14000 D43 -1.02308 0.00000 0.00000 0.01296 0.01295 -1.01013 D44 1.04005 0.00000 0.00000 0.01010 0.01011 1.05016 D45 1.02375 0.00000 0.00000 -0.00033 -0.00032 1.02343 D46 -3.12765 0.00000 0.00000 0.00095 0.00094 -3.12670 D47 -1.06452 0.00000 0.00000 -0.00191 -0.00189 -1.06641 D48 -0.02880 0.00000 0.00000 0.01026 0.01023 -0.01857 D49 -3.13850 0.00000 0.00000 0.01209 0.01206 -3.12644 D50 2.04344 0.00000 0.00000 -0.00344 -0.00341 2.04003 D51 -1.06626 0.00000 0.00000 -0.00162 -0.00158 -1.06784 D52 -2.13105 0.00000 0.00000 0.00361 0.00360 -2.12744 D53 1.04244 0.00000 0.00000 0.00543 0.00543 1.04787 D54 1.00704 0.00000 0.00000 0.00113 0.00114 1.00818 D55 3.10351 0.00000 0.00000 -0.00070 -0.00071 3.10280 D56 -1.08916 0.00000 0.00000 0.00007 0.00007 -1.08910 D57 -1.13155 0.00000 0.00000 -0.00338 -0.00337 -1.13492 D58 0.96492 0.00000 0.00000 -0.00521 -0.00522 0.95970 D59 3.05543 0.00000 0.00000 -0.00443 -0.00444 3.05099 D60 3.08500 0.00000 0.00000 0.00512 0.00514 3.09014 D61 -1.10171 0.00000 0.00000 0.00330 0.00329 -1.09842 D62 0.98880 0.00000 0.00000 0.00407 0.00407 0.99287 D63 2.36969 0.00000 0.00000 0.00577 0.00575 2.37544 D64 -0.78749 0.00000 0.00000 0.00038 0.00036 -0.78713 D65 -1.76456 0.00000 0.00000 0.00203 0.00203 -1.76253 D66 1.36145 0.00000 0.00000 -0.00336 -0.00336 1.35809 D67 0.30966 0.00000 0.00000 -0.00018 -0.00017 0.30949 D68 -2.84752 0.00000 0.00000 -0.00557 -0.00555 -2.85307 D69 -0.01466 0.00000 0.00000 -0.00318 -0.00319 -0.01785 D70 3.13764 0.00000 0.00000 -0.00535 -0.00534 3.13229 D71 3.10445 0.00000 0.00000 -0.00024 -0.00025 3.10419 D72 -0.02645 0.00000 0.00000 -0.00240 -0.00241 -0.02885 D73 2.83196 0.00000 0.00000 0.00526 0.00526 2.83722 D74 -0.30741 0.00000 0.00000 0.00716 0.00716 -0.30026 D75 -0.32082 0.00000 0.00000 0.00744 0.00744 -0.31338 D76 2.82299 0.00000 0.00000 0.00934 0.00934 2.83233 D77 3.13259 0.00000 0.00000 0.00296 0.00295 3.13554 D78 -0.02754 0.00000 0.00000 0.00427 0.00426 -0.02328 D79 -0.01121 0.00000 0.00000 0.00109 0.00109 -0.01012 D80 3.11185 0.00000 0.00000 0.00240 0.00240 3.11425 D81 -3.13623 0.00000 0.00000 -0.00466 -0.00467 -3.14090 D82 -0.00115 0.00000 0.00000 -0.00175 -0.00176 -0.00290 D83 0.00754 0.00000 0.00000 -0.00279 -0.00279 0.00475 D84 -3.14057 0.00000 0.00000 0.00012 0.00012 -3.14044 D85 0.00728 0.00000 0.00000 0.00049 0.00049 0.00777 D86 3.13921 0.00000 0.00000 0.00067 0.00066 3.13987 D87 -3.11602 0.00000 0.00000 -0.00084 -0.00084 -3.11687 D88 0.01590 0.00000 0.00000 -0.00067 -0.00067 0.01524 D89 3.13798 0.00000 0.00000 0.00157 0.00156 3.13954 D90 0.00040 0.00000 0.00000 -0.00045 -0.00044 -0.00004 D91 0.00603 0.00000 0.00000 0.00131 0.00131 0.00734 D92 -3.13155 0.00000 0.00000 -0.00070 -0.00070 -3.13224 D93 -3.14159 0.00000 0.00000 -0.00316 -0.00317 3.13843 D94 0.00317 0.00000 0.00000 -0.00262 -0.00263 0.00054 D95 -0.00401 0.00000 0.00000 -0.00119 -0.00118 -0.00520 D96 3.14074 0.00000 0.00000 -0.00065 -0.00064 3.14010 D97 -0.00001 0.00000 0.00000 0.00282 0.00282 0.00281 D98 -3.13507 0.00000 0.00000 -0.00012 -0.00011 -3.13519 D99 3.13841 0.00000 0.00000 0.00228 0.00227 3.14068 D100 0.00335 0.00000 0.00000 -0.00066 -0.00066 0.00269 D101 -3.10965 0.00000 0.00000 -0.00282 -0.00282 -3.11248 D102 0.02720 0.00000 0.00000 -0.00208 -0.00208 0.02512 D103 0.00176 0.00000 0.00000 -0.00434 -0.00433 -0.00258 D104 3.13861 0.00000 0.00000 -0.00359 -0.00359 3.13501 D105 -0.02215 0.00000 0.00000 0.00389 0.00389 -0.01825 D106 3.10872 0.00000 0.00000 0.00163 0.00163 3.11035 D107 -3.13280 0.00000 0.00000 0.00560 0.00560 -3.12720 D108 -0.00194 0.00000 0.00000 0.00334 0.00334 0.00141 D109 3.13917 0.00000 0.00000 0.00302 0.00301 -3.14101 D110 -0.00043 0.00000 0.00000 0.00064 0.00064 0.00020 D111 0.00235 0.00000 0.00000 0.00227 0.00226 0.00462 D112 -3.13725 0.00000 0.00000 -0.00011 -0.00011 -3.13736 D113 -3.14042 0.00000 0.00000 0.00185 0.00186 -3.13857 D114 0.00062 0.00000 0.00000 -0.00296 -0.00298 -0.00236 D115 -0.00083 0.00000 0.00000 0.00424 0.00424 0.00341 D116 3.14022 0.00000 0.00000 -0.00057 -0.00060 3.13962 D117 0.00069 0.00000 0.00000 -0.00520 -0.00520 -0.00451 D118 3.14116 0.00000 0.00000 -0.00405 -0.00404 3.13712 D119 -3.14035 0.00000 0.00000 -0.00035 -0.00037 -3.14073 D120 0.00012 0.00000 0.00000 0.00080 0.00078 0.00090 D121 3.13176 0.00000 0.00000 -0.00072 -0.00072 3.13104 D122 0.00071 0.00000 0.00000 0.00149 0.00149 0.00220 D123 -0.00873 0.00000 0.00000 -0.00185 -0.00185 -0.01058 D124 -3.13978 0.00000 0.00000 0.00036 0.00035 -3.13943 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.228251 0.000006 NO RMS Displacement 0.046180 0.000004 NO Predicted change in Energy=-3.450904D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.998406 7.893303 6.664161 2 9 0 -2.034789 10.842124 2.830166 3 9 0 2.369928 9.506110 -0.031125 4 8 0 1.094496 8.429977 4.471255 5 7 0 1.145116 11.159132 5.070888 6 7 0 2.186059 10.858958 5.881811 7 7 0 2.746252 12.507975 4.436184 8 7 0 -0.504072 7.347635 6.492460 9 7 0 3.756374 4.315322 12.099376 10 6 0 3.116434 11.695815 5.454535 11 6 0 1.498092 12.139061 4.223878 12 6 0 -0.101980 10.401210 5.154591 13 6 0 -0.065795 9.193373 4.191390 14 6 0 -1.367529 8.324235 4.370573 15 6 0 -1.357412 7.114072 3.419427 16 6 0 -1.503510 7.850325 5.800416 17 6 0 -2.198670 7.192838 8.020249 18 6 0 -0.877309 6.984195 7.750549 19 6 0 2.978528 4.752920 11.365805 20 6 0 0.118299 6.411556 8.678768 21 6 0 -0.134881 6.370471 10.057216 22 6 0 0.791832 5.827378 10.939118 23 6 0 2.005952 5.319932 10.440754 24 6 0 2.274673 5.364049 9.062368 25 6 0 1.330007 5.906802 8.194283 26 6 0 0.042262 9.680827 2.742635 27 6 0 1.166963 9.361593 1.974675 28 6 0 1.273009 9.834464 0.678562 29 6 0 0.303596 10.625892 0.085134 30 6 0 -0.818337 10.955032 0.838364 31 6 0 -0.933457 10.486461 2.132194 32 1 0 4.102510 11.723892 5.896885 33 1 0 0.830336 12.549146 3.480712 34 1 0 0.940689 7.982065 5.320395 35 1 0 -2.234282 8.951514 4.142253 36 1 0 -2.740200 6.961753 8.920702 37 1 0 -1.053110 6.777697 10.455088 38 1 0 0.592826 5.798639 12.007516 39 1 0 3.213748 4.972788 8.679620 40 1 0 1.533900 5.935291 7.134687 41 1 0 1.950386 8.749024 2.400239 42 1 0 0.417255 10.980565 -0.928477 43 1 0 -1.606424 11.574345 0.427452 44 1 0 -0.941993 11.050857 4.933738 45 1 0 -0.185074 10.054599 6.183685 46 1 0 -0.465685 6.494088 3.593583 47 1 0 -2.243931 6.494141 3.576304 48 1 0 -1.352038 7.429564 2.374915 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.931899 0.000000 3 F 8.731953 5.419728 0.000000 4 O 4.674259 4.278323 4.801688 0.000000 5 N 5.511164 3.902964 5.501198 2.794711 0.000000 6 N 6.023774 5.208492 6.068510 3.013492 1.353242 7 N 7.698063 5.311564 5.395337 4.399955 2.187662 8 N 2.559089 5.288379 7.448224 2.795023 4.389555 9 N 9.379262 12.730082 13.267086 9.066655 10.151652 10 C 7.301613 5.843903 5.953532 3.964943 2.078775 11 C 6.648303 4.013194 5.079131 3.739169 1.342490 12 C 4.117970 3.055014 5.814051 2.405050 1.461746 13 C 4.050307 2.906588 4.884689 1.416817 2.470633 14 C 2.847105 3.026195 5.894095 2.466351 3.852333 15 C 3.718651 3.834637 5.614376 2.974862 5.035125 16 C 1.727025 4.249177 7.193888 2.975282 4.300655 17 C 1.723137 6.346740 9.541904 4.997081 5.967505 18 C 2.550641 6.358738 8.801083 4.090486 5.357321 19 C 8.227466 11.621915 12.363382 8.037733 9.166620 20 C 3.996006 7.646690 9.513586 4.767614 6.050671 21 C 4.693784 8.708363 10.857298 6.079136 7.030869 22 C 6.075294 9.944474 11.677743 6.978423 7.936531 23 C 6.777056 10.234415 11.283475 6.792500 7.979520 24 C 6.320909 9.349926 9.992865 5.645446 7.126766 25 C 5.002261 8.028263 9.038461 4.503645 6.113652 26 C 5.274398 2.381263 3.625231 2.379064 2.970259 27 C 6.441852 3.629746 2.343340 2.665722 3.580246 28 C 7.605293 4.072629 1.347109 4.048329 4.589513 29 C 7.851997 3.612478 2.353116 4.968462 5.084314 30 C 6.933023 2.336617 3.608382 4.820034 4.670232 31 C 5.614909 1.351515 4.068586 3.716574 3.661813 32 H 8.104636 6.917277 6.562141 4.682996 3.122083 33 H 6.816926 3.397952 4.895243 4.244821 2.135389 34 H 4.162938 4.820233 5.744928 0.972276 3.193399 35 H 2.839668 2.309930 6.238863 3.385411 4.142013 36 H 2.454879 7.255998 10.617079 6.054598 6.894544 37 H 4.404529 8.696132 11.363190 6.568752 7.281399 38 H 6.770229 10.796521 12.721333 7.998178 8.783889 39 H 7.154183 9.808790 9.855969 5.844119 7.454732 40 H 4.959536 7.439184 8.049755 3.675650 5.630180 41 H 6.588158 4.521895 2.580838 2.263502 3.686387 42 H 8.879532 4.489886 2.606184 6.010096 6.045995 43 H 7.374566 2.548073 4.505470 5.790885 5.413398 44 H 4.146486 2.379662 6.164813 3.351147 2.094411 45 H 3.580069 3.909954 6.741865 2.684979 2.056141 46 H 4.219115 4.685116 5.500135 2.636691 5.151674 47 H 3.473003 4.416494 6.585833 3.961501 5.956640 48 H 4.617707 3.509839 4.894293 3.373573 5.235812 6 7 8 9 10 6 N 0.000000 7 N 2.263385 0.000000 8 N 4.465321 6.435992 0.000000 9 N 9.162051 11.263412 7.667062 0.000000 10 C 1.322305 1.354134 5.752566 9.951639 0.000000 11 C 2.204701 1.318740 5.666823 11.328469 2.080869 12 C 2.444076 3.614830 3.357960 10.007746 3.481976 13 C 3.271474 4.353633 2.982240 10.046920 4.240793 14 C 4.619162 5.867809 2.490324 10.102484 5.713882 15 C 5.713467 6.853324 3.197855 10.455876 6.719326 16 C 4.761452 6.450994 1.315484 8.935297 6.020906 17 C 6.102393 8.096201 2.286868 7.770582 7.423612 18 C 5.281117 7.391033 1.361684 6.892474 6.589463 19 C 8.245356 10.402620 6.527675 1.155276 9.119535 20 C 5.646059 7.878577 2.458359 5.415750 6.878072 21 C 6.554943 8.807150 3.714652 4.851384 7.753386 22 C 7.268907 9.525665 4.874763 3.524348 8.361995 23 C 7.176155 9.395258 5.099100 2.612326 8.169909 24 C 6.349631 8.524063 4.273227 3.538175 7.335958 25 C 5.532106 7.726872 2.887221 4.865164 6.649075 26 C 3.979735 4.262914 4.450107 11.407536 4.567835 27 C 4.306551 4.295685 5.220993 11.605149 4.621521 28 C 5.381175 4.841263 6.568389 12.925286 5.447271 29 C 6.099136 5.332958 7.242452 14.003106 6.155263 30 C 5.871286 5.297380 6.714230 13.850059 6.110665 31 C 4.891806 4.789065 5.389668 12.626250 5.376068 32 H 2.102646 2.141931 6.381766 9.668383 1.081114 33 H 3.234192 2.141344 6.156865 12.273506 3.138534 34 H 3.184752 4.952348 1.965597 8.205345 4.306251 35 H 5.118967 6.127033 3.330094 10.986266 6.154952 36 H 6.977901 8.998480 3.323482 7.701497 8.290103 37 H 6.932804 9.137749 4.040878 5.647841 8.159565 38 H 8.103671 10.342993 5.832531 3.495240 9.169887 39 H 6.597793 8.660505 4.923997 3.524406 7.457193 40 H 5.122256 7.207766 2.561347 5.675547 6.205720 41 H 4.077831 4.348355 4.973381 10.816310 4.401360 42 H 7.037293 6.044567 8.313683 15.010002 6.967065 43 H 6.681672 5.990608 7.474261 14.754214 6.898674 44 H 3.274199 3.996737 4.041688 10.899012 4.142225 45 H 2.521982 4.203033 2.743129 9.136176 3.758351 46 H 5.596412 6.869742 3.022169 9.742758 6.584276 47 H 6.632632 7.861776 3.501361 10.648647 7.701862 48 H 6.047909 6.843616 4.204752 11.417510 6.903058 11 12 13 14 15 11 C 0.000000 12 C 2.539012 0.000000 13 C 3.335247 1.545295 0.000000 14 C 4.773489 2.555411 1.575443 0.000000 15 C 5.835371 3.923288 2.566651 1.539245 0.000000 16 C 5.467023 2.981341 2.541608 1.512460 2.496503 17 C 7.248696 4.785578 4.817827 3.910369 4.677765 18 C 6.682259 4.360749 4.266923 3.668824 4.359586 19 C 10.380457 8.942701 8.969824 8.976401 9.355231 20 C 7.386080 5.327822 5.282892 4.942324 5.507442 21 C 8.364870 6.346942 6.510104 6.137958 6.790271 22 C 9.242867 7.428297 7.589286 7.351389 7.925944 23 C 9.241644 7.629304 7.638732 7.566592 7.989380 24 C 8.361510 6.803837 6.623288 6.636361 6.935230 25 C 7.391442 5.611597 5.364043 5.267015 5.610613 26 C 3.218141 2.521367 1.532377 2.545198 3.000894 27 C 3.589274 3.578113 2.542011 3.638694 3.675749 28 C 4.234512 4.716633 3.813575 4.783741 4.672471 29 C 4.565709 5.090616 4.364619 5.143468 5.119505 30 C 4.269599 4.410182 3.861677 4.438379 4.658912 31 C 3.608137 3.135842 2.581706 3.142289 3.634517 32 H 3.123189 4.469701 5.165946 6.618809 7.563002 33 H 1.079983 2.878318 3.545324 4.844826 5.859183 34 H 4.335165 2.639491 1.937763 2.519348 3.106182 35 H 4.908944 2.770047 2.182487 1.094015 2.160456 36 H 8.174826 5.742270 5.873581 4.944113 5.674446 37 H 8.607022 6.490745 6.785587 6.285855 7.050268 38 H 10.079954 8.284262 8.546919 8.279163 8.904442 39 H 8.611189 7.272390 6.979466 7.126583 7.290421 40 H 6.852798 5.151827 4.673020 4.665370 4.853079 41 H 3.875897 3.811612 2.733250 3.882167 3.827968 42 H 5.390462 6.132615 5.444303 6.190434 6.083049 43 H 4.936575 5.097591 4.712727 5.115514 5.376612 44 H 2.764435 1.084637 2.183816 2.816506 4.238395 45 H 3.319469 1.089073 2.173747 2.771234 4.202642 46 H 6.009943 4.223107 2.793461 2.183226 1.099949 47 H 6.803470 4.726958 3.522565 2.179033 1.093087 48 H 5.807002 4.256751 2.839900 2.187082 1.091132 16 17 18 19 20 16 C 0.000000 17 C 2.417270 0.000000 18 C 2.223810 1.364649 0.000000 19 C 7.788205 6.629429 5.737259 0.000000 20 C 3.603502 2.532271 1.476733 4.260534 0.000000 21 C 4.709932 3.014092 2.499713 3.744622 1.402108 22 C 5.980566 4.396292 3.780374 2.473492 2.429834 23 C 6.344442 5.200526 4.280206 1.457095 2.803475 24 C 5.576430 4.943813 3.778986 2.484897 2.427832 25 C 4.187684 3.759753 2.495981 3.756011 1.399192 26 C 3.884608 6.250206 5.761653 10.356881 6.777284 27 C 4.904249 7.251204 6.572047 10.616731 7.399140 28 C 6.154613 8.539971 7.922178 11.956088 8.777980 29 C 6.605593 9.000735 8.568260 12.996176 9.573165 30 C 5.893270 8.224287 7.971784 12.794898 9.110016 31 C 4.553024 6.864248 6.620796 11.551480 7.782587 32 H 6.814785 8.046366 7.120351 8.931231 7.199564 33 H 5.736444 7.646719 7.219158 11.294714 8.074453 34 H 2.494371 4.215171 3.194764 7.150326 3.797564 35 H 2.120412 4.258293 4.327993 9.847907 5.706662 36 H 3.472052 1.075858 2.200028 6.600100 2.921005 37 H 4.797850 2.722700 2.718102 4.602524 2.159068 38 H 6.865285 5.063057 4.657103 2.682702 3.417808 39 H 6.230775 5.887076 4.652491 2.705413 3.413482 40 H 3.830600 4.037044 2.700632 4.624642 2.148241 41 H 4.929327 7.156877 6.303673 9.869513 6.945517 42 H 7.665882 10.063281 9.642218 14.017598 10.642573 43 H 6.538170 8.786292 8.673456 13.682149 9.885002 44 H 3.363010 5.098048 4.947358 9.818655 6.055789 45 H 2.596920 3.951862 3.515911 8.060430 4.425972 46 H 2.790443 4.804879 4.205949 8.677656 5.119273 47 H 2.708161 4.498763 4.419518 9.538462 5.623352 48 H 3.454568 5.713372 5.414902 10.332199 6.552617 21 22 23 24 25 21 C 0.000000 22 C 1.389783 0.000000 23 C 2.415347 1.407109 0.000000 24 C 2.794380 2.436325 1.405028 0.000000 25 C 2.414831 2.798225 2.418254 1.393035 0.000000 26 C 8.030749 9.088083 9.062810 7.972281 6.754407 27 C 8.716024 9.643269 9.418780 8.212355 7.116578 28 C 10.096561 11.025755 10.780472 9.553855 8.480320 29 C 10.850958 11.877418 11.759680 10.590697 9.438306 30 C 10.318554 11.441622 11.486377 10.414416 9.176576 31 C 8.965772 10.111656 10.215934 9.195571 7.927513 32 H 7.995183 8.435258 8.127300 7.335454 6.841297 33 H 9.075135 10.040491 10.103751 9.212308 8.160156 34 H 5.117769 6.019542 5.868545 4.757719 3.566163 35 H 6.786461 8.069384 8.416596 7.576814 6.196238 36 H 2.903269 4.223276 5.247104 5.265139 4.266989 37 H 1.080407 2.131009 3.388679 3.874559 3.398374 38 H 2.158754 1.087154 2.163522 3.419265 3.885342 39 H 3.881315 3.420721 2.163532 1.086942 2.157872 40 H 3.393433 3.877629 3.395818 2.142666 1.079411 41 H 8.284633 9.098940 8.741374 7.479784 6.483366 42 H 11.926578 12.943549 12.799458 11.610868 10.478594 43 H 11.044369 12.217789 12.346382 11.322211 10.053225 44 H 6.986234 8.145887 8.477093 7.728668 6.500341 45 H 5.345985 6.437226 6.733520 6.028136 4.852029 46 H 6.473273 7.482161 7.373695 6.220464 4.973515 47 H 6.816569 7.991962 8.158490 7.196652 5.868879 48 H 7.849898 8.972667 8.988014 7.882983 6.586138 26 27 28 29 30 26 C 0.000000 27 C 1.398795 0.000000 28 C 2.408057 1.383748 0.000000 29 C 2.832623 2.431916 1.385018 0.000000 30 C 2.447545 2.787771 2.378011 1.390835 0.000000 31 C 1.404888 2.387866 2.721514 2.395871 1.380872 32 H 5.532542 5.438900 6.229519 7.029495 7.098910 33 H 3.064812 3.541463 3.926512 3.937805 3.498761 34 H 3.215246 3.626036 5.008835 5.899463 5.658737 35 H 2.770105 4.054014 5.007779 5.069969 4.115176 36 H 7.300957 8.323007 9.606830 10.037822 9.217593 37 H 8.313239 9.139073 10.504052 11.143841 10.487451 38 H 10.060444 10.662185 12.045569 12.865816 12.382639 39 H 8.214119 8.270866 9.561343 10.690732 10.655058 40 H 5.961891 6.204830 7.546732 8.556376 8.388951 41 H 2.150914 1.081711 2.145039 3.405035 3.869336 42 H 3.912416 3.407554 2.151381 1.079870 2.156169 43 H 3.415208 3.870639 3.373629 2.159843 1.083271 44 H 2.765262 4.007164 4.948976 5.024047 4.098361 45 H 3.468748 4.474822 5.699197 6.144713 5.457496 46 H 3.337279 3.675458 4.762197 5.474743 5.255057 47 H 4.009570 4.735155 5.650091 5.979090 5.424775 48 H 2.673477 3.199734 3.943607 4.266232 3.882622 31 32 33 34 35 31 C 0.000000 32 H 6.408205 0.000000 33 H 3.030534 4.150429 0.000000 34 H 4.466435 4.932618 4.924920 0.000000 35 H 2.844037 7.135808 4.772052 3.522540 0.000000 36 H 7.859499 8.868152 8.576781 5.249019 5.200834 37 H 9.112618 8.474815 9.246562 5.638334 6.780305 38 H 11.037536 9.206863 10.878058 7.043149 8.932834 39 H 9.511503 7.356013 9.492655 5.050440 8.130128 40 H 7.199023 6.452737 7.588782 2.798721 5.679037 41 H 3.377438 5.070307 4.106442 3.183555 4.537297 42 H 3.381755 7.792253 4.698087 6.950783 6.071244 43 H 2.131319 7.907527 4.026218 6.582792 4.590555 44 H 2.857842 5.179540 2.738121 3.620978 2.589151 45 H 4.142603 4.610008 3.815742 2.511575 3.095722 46 H 4.277091 7.316042 6.193233 2.678403 3.076998 47 H 4.443131 8.544748 6.791416 3.923975 2.521720 48 H 3.094955 7.784448 5.674123 3.773289 2.493626 36 37 38 39 40 36 H 0.000000 37 H 2.287901 0.000000 38 H 4.689384 2.465298 0.000000 39 H 6.282006 4.961457 4.315802 0.000000 40 H 4.744619 4.292707 4.964752 2.476917 0.000000 41 H 8.228752 8.819734 10.141376 7.435500 5.523182 42 H 11.096247 12.223405 13.936395 11.671731 9.576863 43 H 9.731225 11.129577 13.126057 11.615201 9.308467 44 H 5.987504 6.982661 8.943143 8.261037 6.094525 45 H 4.856503 5.453114 7.255021 6.603520 4.563767 46 H 5.811224 6.892442 8.508723 6.459130 4.104877 47 H 5.387721 6.986854 8.922794 7.625262 5.219810 48 H 6.707694 8.111935 9.961396 8.162810 5.763412 41 42 43 44 45 41 H 0.000000 42 H 4.290760 0.000000 43 H 4.952295 2.507268 0.000000 44 H 4.481396 6.018144 4.584989 0.000000 45 H 4.536428 7.197435 6.120791 1.768566 0.000000 46 H 3.513717 6.430948 6.093823 4.773576 4.411872 47 H 4.905091 6.892239 6.010836 4.929638 4.869722 48 H 3.556350 5.162597 4.586560 4.453030 4.770676 46 47 48 46 H 0.000000 47 H 1.778330 0.000000 48 H 1.773665 1.764603 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2335342 0.0723524 0.0647356 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.5338981447 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3119.4915411945 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.81D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-13308.chk" B after Tr= -0.008302 -0.007787 0.013527 Rot= 1.000000 0.000393 0.000039 0.000115 Ang= 0.05 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40252707. Iteration 1 A*A^-1 deviation from unit magnitude is 7.66D-15 for 3637. Iteration 1 A*A^-1 deviation from orthogonality is 2.75D-15 for 1646 138. Iteration 1 A^-1*A deviation from unit magnitude is 7.44D-15 for 3637. Iteration 1 A^-1*A deviation from orthogonality is 2.02D-15 for 3651 3544. Error on total polarization charges = 0.01036 SCF Done: E(RwB97XD) = -1794.99511605 A.U. after 12 cycles NFock= 12 Conv=0.48D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.003876572 -0.002539207 0.004315982 2 9 -0.001016521 -0.000260140 0.001859823 3 9 -0.000921946 0.000511392 0.000272715 4 8 -0.006676489 0.002313284 -0.006142348 5 7 -0.009031075 -0.002960263 0.004494057 6 7 0.001099547 0.003307566 -0.003187315 7 7 0.001325934 0.002085130 -0.001322137 8 7 -0.002673375 0.008382059 -0.019465502 9 7 0.006786103 -0.004490245 0.006826971 10 6 0.003695080 -0.002796779 0.004836523 11 6 -0.003540769 -0.000346748 -0.002642664 12 6 0.009864058 0.002652879 -0.002105427 13 6 -0.000229318 -0.006804153 0.000721649 14 6 0.004100040 -0.001330895 0.000558505 15 6 0.003050841 -0.003995256 0.001860793 16 6 0.011383134 -0.002915856 -0.000112757 17 6 -0.005055311 0.001128761 0.000683435 18 6 -0.003159569 -0.002781549 0.008290560 19 6 -0.015639691 0.010518731 -0.017056444 20 6 -0.000178280 -0.000170584 0.002641359 21 6 0.005041008 -0.002587541 0.001604040 22 6 0.003906835 -0.001505191 -0.003320063 23 6 0.002636956 -0.002394023 0.004618171 24 6 -0.002215858 0.000410135 0.003280705 25 6 0.002883151 -0.001610764 0.005685316 26 6 0.000189074 0.002186027 -0.002416799 27 6 -0.004979742 0.000794369 0.004266305 28 6 0.002045537 -0.000249558 -0.003195072 29 6 -0.000522972 -0.000762753 0.003731312 30 6 -0.000051937 0.000819903 -0.002679980 31 6 0.006402746 -0.005639128 0.005914173 32 1 -0.000300932 -0.000400838 0.000713821 33 1 -0.001041715 -0.000478342 0.000085607 34 1 -0.001724502 -0.000183207 0.000785990 35 1 0.001707796 0.000136879 -0.000652045 36 1 -0.002148707 -0.000397794 0.002128230 37 1 -0.002228204 0.001152477 0.001037045 38 1 -0.000353747 0.000438112 -0.002481771 39 1 -0.001979391 0.000811467 0.000383995 40 1 0.000469763 0.000161662 -0.003078214 41 1 -0.000118628 -0.000033785 0.000105278 42 1 0.001036763 0.000225166 -0.002122584 43 1 -0.000227713 0.000079165 0.000077399 44 1 -0.001999770 0.003604448 -0.001167463 45 1 0.000117434 -0.000040900 0.000656773 46 1 -0.003771667 0.003458785 0.000183503 47 1 0.000098295 0.000571445 0.000783145 48 1 0.000071163 0.001925657 -0.000254597 ------------------------------------------------------------------- Cartesian Forces: Max 0.019465502 RMS 0.004144723 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.014749512 RMS 0.002586859 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 -- RFO/linear search Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 43 45 44 ITU= 0 0 0 0 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 0 -1 ITU= 0 0 0 -1 0 0 0 -1 0 0 0 0 0 0 -1 0 1 -1 1 1 ITU= 1 0 -1 0 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.99999. Iteration 1 RMS(Cart)= 0.04621316 RMS(Int)= 0.00033579 Iteration 2 RMS(Cart)= 0.00087268 RMS(Int)= 0.00000011 Iteration 3 RMS(Cart)= 0.00000032 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.26360 0.00280 0.01179 0.00000 0.01179 3.27539 R2 3.25626 -0.00411 -0.00969 0.00000 -0.00969 3.24657 R3 2.55399 0.00172 0.00586 0.00000 0.00586 2.55986 R4 2.54567 -0.00102 -0.00420 0.00000 -0.00420 2.54146 R5 2.67740 -0.00909 -0.02333 0.00000 -0.02333 2.65406 R6 1.83734 0.00104 0.00376 0.00000 0.00376 1.84110 R7 2.55726 0.00041 -0.00167 0.00000 -0.00167 2.55558 R8 2.53694 0.00024 0.00319 0.00000 0.00319 2.54013 R9 2.76230 -0.00763 -0.02662 0.00000 -0.02662 2.73568 R10 2.49879 -0.00155 -0.00425 0.00000 -0.00425 2.49454 R11 2.55894 0.00403 0.01003 0.00000 0.01003 2.56897 R12 2.49206 0.00448 0.00524 0.00000 0.00524 2.49730 R13 2.48591 -0.01228 -0.02368 0.00000 -0.02368 2.46222 R14 2.57321 0.01392 0.03395 0.00000 0.03395 2.60716 R15 2.18316 0.01060 0.00866 0.00000 0.00866 2.19181 R16 2.04301 0.00001 -0.00052 0.00000 -0.00052 2.04249 R17 2.04087 0.00040 0.00093 0.00000 0.00093 2.04181 R18 2.92018 0.00382 0.01561 0.00000 0.01561 2.93579 R19 2.04967 0.00394 0.01083 0.00000 0.01083 2.06050 R20 2.05805 0.00062 0.00235 0.00000 0.00235 2.06040 R21 2.97716 -0.00693 -0.02193 0.00000 -0.02193 2.95522 R22 2.89577 -0.00611 -0.01164 0.00000 -0.01164 2.88413 R23 2.90875 -0.00314 -0.00705 0.00000 -0.00705 2.90171 R24 2.85813 -0.00442 -0.01130 0.00000 -0.01130 2.84683 R25 2.06739 -0.00114 -0.00360 0.00000 -0.00360 2.06379 R26 2.07860 -0.00498 -0.01496 0.00000 -0.01496 2.06364 R27 2.06564 -0.00029 -0.00140 0.00000 -0.00140 2.06424 R28 2.06194 0.00080 0.00216 0.00000 0.00216 2.06410 R29 2.57881 0.00246 0.00254 0.00000 0.00254 2.58135 R30 2.03308 0.00295 0.00741 0.00000 0.00741 2.04049 R31 2.79062 -0.00079 -0.00388 0.00000 -0.00388 2.78674 R32 2.75351 -0.01475 -0.04093 0.00000 -0.04093 2.71258 R33 2.64960 -0.00165 -0.00351 0.00000 -0.00351 2.64609 R34 2.64409 -0.00107 0.00126 0.00000 0.00126 2.64535 R35 2.62631 -0.00477 -0.00790 0.00000 -0.00790 2.61841 R36 2.04167 0.00271 0.00754 0.00000 0.00754 2.04922 R37 2.65905 -0.00650 -0.01402 0.00000 -0.01402 2.64503 R38 2.05442 -0.00239 -0.00622 0.00000 -0.00622 2.04820 R39 2.65512 -0.00701 -0.01112 0.00000 -0.01112 2.64400 R40 2.63246 -0.00622 -0.01307 0.00000 -0.01307 2.61939 R41 2.05402 -0.00214 -0.00559 0.00000 -0.00559 2.04843 R42 2.03979 0.00311 0.00786 0.00000 0.00786 2.04765 R43 2.64334 -0.00484 -0.00954 0.00000 -0.00954 2.63380 R44 2.65485 -0.00910 -0.01891 0.00000 -0.01891 2.63595 R45 2.61491 0.00144 0.00295 0.00000 0.00295 2.61785 R46 2.04414 -0.00003 -0.00014 0.00000 -0.00014 2.04399 R47 2.61731 -0.00092 -0.00013 0.00000 -0.00013 2.61717 R48 2.62830 0.00027 -0.00083 0.00000 -0.00083 2.62746 R49 2.04066 0.00218 0.00622 0.00000 0.00622 2.04688 R50 2.60947 0.00255 0.00650 0.00000 0.00650 2.61597 R51 2.04709 0.00018 0.00022 0.00000 0.00022 2.04730 A1 1.55254 0.00535 0.01078 0.00000 0.01078 1.56332 A2 1.86626 -0.00281 -0.00563 0.00000 -0.00563 1.86063 A3 1.91531 -0.00043 -0.00252 0.00000 -0.00252 1.91279 A4 2.10243 0.00214 0.01055 0.00000 0.01055 2.11298 A5 2.26389 -0.00170 -0.00835 0.00000 -0.00835 2.25554 A6 1.77952 0.00343 0.00886 0.00000 0.00886 1.78838 A7 1.78445 0.00053 0.00127 0.00000 0.00127 1.78572 A8 1.96037 -0.00126 -0.00271 0.00000 -0.00271 1.95767 A9 2.01555 -0.00258 -0.00662 0.00000 -0.00662 2.00893 A10 2.12466 0.00045 -0.00189 0.00000 -0.00189 2.12277 A11 2.14298 0.00213 0.00849 0.00000 0.00849 2.15146 A12 1.92995 -0.00095 -0.00101 0.00000 -0.00101 1.92894 A13 2.15167 -0.00062 -0.00730 0.00000 -0.00730 2.14437 A14 2.20157 0.00157 0.00828 0.00000 0.00828 2.20985 A15 1.92794 0.00704 0.02655 0.00000 0.02655 1.95449 A16 1.91614 -0.00359 -0.01549 0.00000 -0.01549 1.90065 A17 1.85899 -0.00189 0.00128 0.00000 0.00128 1.86028 A18 1.93839 -0.00150 -0.00706 0.00000 -0.00706 1.93134 A19 1.91985 -0.00125 -0.00198 0.00000 -0.00198 1.91787 A20 1.90069 0.00110 -0.00360 0.00000 -0.00360 1.89709 A21 1.89357 0.00375 0.01997 0.00000 0.01997 1.91354 A22 1.93579 -0.00229 -0.00634 0.00000 -0.00634 1.92945 A23 1.87591 -0.00104 -0.00627 0.00000 -0.00627 1.86964 A24 1.91874 -0.00094 -0.00373 0.00000 -0.00373 1.91501 A25 1.92017 -0.00161 -0.01208 0.00000 -0.01208 1.90809 A26 1.91908 0.00213 0.00846 0.00000 0.00846 1.92754 A27 1.93694 0.00176 0.00718 0.00000 0.00718 1.94412 A28 1.93336 -0.00206 -0.00673 0.00000 -0.00673 1.92663 A29 1.89080 -0.00047 -0.00590 0.00000 -0.00590 1.88490 A30 1.91603 -0.00002 -0.00120 0.00000 -0.00120 1.91484 A31 1.90396 -0.00047 -0.00174 0.00000 -0.00174 1.90222 A32 1.88150 0.00126 0.00845 0.00000 0.00845 1.88994 A33 1.92904 -0.00115 -0.00620 0.00000 -0.00620 1.92285 A34 1.93037 -0.00058 -0.00506 0.00000 -0.00506 1.92531 A35 1.94361 -0.00206 -0.01484 0.00000 -0.01484 1.92877 A36 1.89136 0.00092 0.00730 0.00000 0.00730 1.89867 A37 1.88657 0.00158 0.01011 0.00000 0.01011 1.89667 A38 1.88112 0.00147 0.00971 0.00000 0.00971 1.89083 A39 1.98672 -0.00019 -0.00194 0.00000 -0.00194 1.98477 A40 2.14461 0.00154 0.00177 0.00000 0.00177 2.14638 A41 2.15169 -0.00135 0.00025 0.00000 0.00025 2.15193 A42 1.93479 -0.00561 -0.00884 0.00000 -0.00884 1.92595 A43 2.10875 0.00201 0.00098 0.00000 0.00098 2.10973 A44 2.23948 0.00360 0.00781 0.00000 0.00781 2.24729 A45 1.99018 0.00172 0.00277 0.00000 0.00277 1.99295 A46 2.09375 -0.00283 -0.01200 0.00000 -0.01200 2.08175 A47 2.19922 0.00111 0.00921 0.00000 0.00921 2.20844 A48 2.10317 0.00314 0.01020 0.00000 0.01020 2.11336 A49 2.10145 -0.00306 -0.01102 0.00000 -0.01102 2.09043 A50 2.07856 -0.00008 0.00083 0.00000 0.00083 2.07939 A51 2.11168 -0.00173 -0.00538 0.00000 -0.00538 2.10630 A52 2.09956 0.00089 0.00072 0.00000 0.00072 2.10029 A53 2.07181 0.00084 0.00464 0.00000 0.00464 2.07645 A54 2.08464 0.00039 0.00330 0.00000 0.00330 2.08794 A55 2.10817 -0.00111 -0.00896 0.00000 -0.00896 2.09921 A56 2.09033 0.00071 0.00566 0.00000 0.00566 2.09599 A57 2.08451 0.00039 0.00734 0.00000 0.00734 2.09185 A58 2.10294 -0.00253 -0.01008 0.00000 -0.01008 2.09286 A59 2.09574 0.00213 0.00273 0.00000 0.00273 2.09847 A60 2.08734 -0.00012 0.00054 0.00000 0.00054 2.08788 A61 2.09369 0.00046 0.00202 0.00000 0.00202 2.09572 A62 2.10214 -0.00034 -0.00256 0.00000 -0.00256 2.09958 A63 2.10836 -0.00059 -0.00203 0.00000 -0.00203 2.10633 A64 2.08744 0.00015 -0.00218 0.00000 -0.00218 2.08526 A65 2.08738 0.00044 0.00420 0.00000 0.00420 2.09157 A66 2.09804 0.00081 0.00120 0.00000 0.00120 2.09924 A67 2.14628 -0.00338 -0.00653 0.00000 -0.00653 2.13976 A68 2.03840 0.00257 0.00537 0.00000 0.00537 2.04377 A69 2.09194 0.00031 0.00109 0.00000 0.00109 2.09304 A70 2.08930 -0.00031 -0.00046 0.00000 -0.00046 2.08884 A71 2.10194 0.00000 -0.00064 0.00000 -0.00064 2.10130 A72 2.06299 0.00134 0.00591 0.00000 0.00591 2.06891 A73 2.07544 0.00039 0.00060 0.00000 0.00060 2.07603 A74 2.14475 -0.00174 -0.00651 0.00000 -0.00651 2.13824 A75 2.05759 -0.00003 0.00442 0.00000 0.00442 2.06201 A76 2.11318 -0.00095 -0.01064 0.00000 -0.01064 2.10255 A77 2.11240 0.00098 0.00623 0.00000 0.00623 2.11863 A78 2.08791 -0.00117 -0.00628 0.00000 -0.00628 2.08163 A79 2.11381 0.00076 0.00447 0.00000 0.00447 2.11828 A80 2.08147 0.00041 0.00181 0.00000 0.00181 2.08327 A81 2.08571 -0.00164 -0.00195 0.00000 -0.00195 2.08377 A82 2.05163 0.00158 0.00006 0.00000 0.00006 2.05169 A83 2.14577 0.00006 0.00191 0.00000 0.00191 2.14768 A84 3.14298 -0.00042 -0.00148 0.00000 -0.00148 3.14150 A85 3.12692 0.00100 0.01497 0.00000 0.01497 3.14189 D1 0.00070 -0.00005 -0.00044 0.00000 -0.00044 0.00026 D2 3.12312 0.00009 0.00449 0.00000 0.00449 3.12762 D3 0.00955 -0.00002 -0.00148 0.00000 -0.00148 0.00807 D4 -3.11418 0.00013 0.00109 0.00000 0.00109 -3.11309 D5 1.25664 0.00036 0.00771 0.00000 0.00771 1.26435 D6 -0.85248 0.00052 0.00338 0.00000 0.00338 -0.84910 D7 -2.95079 -0.00009 0.00066 0.00000 0.00066 -2.95013 D8 -0.00294 0.00029 0.00802 0.00000 0.00802 0.00508 D9 3.08432 0.00025 0.00235 0.00000 0.00235 3.08666 D10 0.00217 -0.00028 -0.00826 0.00000 -0.00826 -0.00609 D11 -3.13965 0.00001 -0.00050 0.00000 -0.00050 -3.14016 D12 -3.07853 -0.00040 -0.00278 0.00000 -0.00278 -3.08131 D13 0.06283 -0.00011 0.00497 0.00000 0.00497 0.06781 D14 -1.57686 -0.00059 -0.00581 0.00000 -0.00581 -1.58267 D15 2.56284 -0.00098 -0.00396 0.00000 -0.00396 2.55888 D16 0.50759 0.00067 0.00758 0.00000 0.00758 0.51518 D17 1.49823 -0.00055 -0.01232 0.00000 -0.01232 1.48591 D18 -0.64525 -0.00094 -0.01047 0.00000 -0.01047 -0.65572 D19 -2.70050 0.00071 0.00108 0.00000 0.00108 -2.69942 D20 0.00290 -0.00024 -0.00552 0.00000 -0.00552 -0.00262 D21 -3.14149 -0.00032 -0.00970 0.00000 -0.00970 3.13199 D22 -0.00168 0.00008 0.00082 0.00000 0.00082 -0.00086 D23 -3.14044 0.00017 0.00510 0.00000 0.00510 -3.13534 D24 -0.00035 0.00012 0.00448 0.00000 0.00448 0.00412 D25 3.14148 -0.00018 -0.00363 0.00000 -0.00363 3.13784 D26 -0.01088 0.00016 0.00235 0.00000 0.00235 -0.00853 D27 -3.13322 -0.00002 -0.00262 0.00000 -0.00262 -3.13583 D28 0.01865 -0.00013 -0.00350 0.00000 -0.00350 0.01515 D29 -3.13092 -0.00021 -0.00538 0.00000 -0.00538 -3.13630 D30 0.94715 0.00104 0.00549 0.00000 0.00549 0.95263 D31 3.06677 0.00000 0.00800 0.00000 0.00800 3.07477 D32 -1.10050 0.00102 0.00839 0.00000 0.00839 -1.09210 D33 3.07759 0.00030 -0.00085 0.00000 -0.00085 3.07674 D34 -1.08597 -0.00073 0.00166 0.00000 0.00166 -1.08431 D35 1.02995 0.00028 0.00205 0.00000 0.00205 1.03200 D36 -1.10012 -0.00012 -0.01118 0.00000 -0.01118 -1.11129 D37 1.01951 -0.00116 -0.00866 0.00000 -0.00866 1.01085 D38 3.13542 -0.00015 -0.00827 0.00000 -0.00827 3.12715 D39 -1.04901 0.00142 0.00671 0.00000 0.00671 -1.04230 D40 1.08404 0.00119 0.00545 0.00000 0.00545 1.08949 D41 -3.13885 0.00125 0.00828 0.00000 0.00828 -3.13057 D42 3.14000 -0.00117 -0.01169 0.00000 -0.01169 3.12832 D43 -1.01013 -0.00140 -0.01295 0.00000 -0.01295 -1.02308 D44 1.05016 -0.00135 -0.01011 0.00000 -0.01011 1.04005 D45 1.02343 0.00006 0.00032 0.00000 0.00032 1.02375 D46 -3.12670 -0.00017 -0.00094 0.00000 -0.00094 -3.12765 D47 -1.06641 -0.00012 0.00189 0.00000 0.00189 -1.06452 D48 -0.01857 -0.00153 -0.01023 0.00000 -0.01023 -0.02880 D49 -3.12644 -0.00163 -0.01206 0.00000 -0.01206 -3.13850 D50 2.04003 0.00147 0.00341 0.00000 0.00341 2.04344 D51 -1.06784 0.00137 0.00158 0.00000 0.00158 -1.06626 D52 -2.12744 0.00064 -0.00360 0.00000 -0.00360 -2.13105 D53 1.04787 0.00054 -0.00543 0.00000 -0.00543 1.04244 D54 1.00818 -0.00060 -0.00114 0.00000 -0.00114 1.00704 D55 3.10280 -0.00058 0.00071 0.00000 0.00071 3.10351 D56 -1.08910 -0.00046 -0.00007 0.00000 -0.00007 -1.08916 D57 -1.13492 0.00083 0.00337 0.00000 0.00337 -1.13155 D58 0.95970 0.00085 0.00522 0.00000 0.00522 0.96492 D59 3.05099 0.00097 0.00444 0.00000 0.00444 3.05543 D60 3.09014 -0.00041 -0.00514 0.00000 -0.00514 3.08500 D61 -1.09842 -0.00038 -0.00329 0.00000 -0.00329 -1.10171 D62 0.99287 -0.00027 -0.00407 0.00000 -0.00407 0.98880 D63 2.37544 -0.00063 -0.00575 0.00000 -0.00575 2.36969 D64 -0.78713 -0.00046 -0.00036 0.00000 -0.00036 -0.78749 D65 -1.76253 0.00019 -0.00203 0.00000 -0.00203 -1.76456 D66 1.35809 0.00036 0.00336 0.00000 0.00336 1.36145 D67 0.30949 0.00035 0.00017 0.00000 0.00017 0.30966 D68 -2.85307 0.00052 0.00555 0.00000 0.00555 -2.84752 D69 -0.01785 0.00014 0.00319 0.00000 0.00319 -0.01466 D70 3.13229 0.00025 0.00534 0.00000 0.00534 3.13764 D71 3.10419 -0.00005 0.00025 0.00000 0.00025 3.10445 D72 -0.02885 0.00006 0.00240 0.00000 0.00240 -0.02645 D73 2.83722 -0.00001 -0.00526 0.00000 -0.00526 2.83196 D74 -0.30026 -0.00001 -0.00716 0.00000 -0.00716 -0.30741 D75 -0.31338 -0.00011 -0.00744 0.00000 -0.00744 -0.32082 D76 2.83233 -0.00011 -0.00934 0.00000 -0.00934 2.82299 D77 3.13554 -0.00006 -0.00295 0.00000 -0.00295 3.13259 D78 -0.02328 -0.00010 -0.00426 0.00000 -0.00426 -0.02754 D79 -0.01012 -0.00007 -0.00109 0.00000 -0.00109 -0.01121 D80 3.11425 -0.00011 -0.00240 0.00000 -0.00240 3.11185 D81 -3.14090 0.00013 0.00467 0.00000 0.00467 -3.13623 D82 -0.00290 0.00003 0.00176 0.00000 0.00176 -0.00115 D83 0.00475 0.00012 0.00279 0.00000 0.00279 0.00754 D84 -3.14044 0.00002 -0.00012 0.00000 -0.00012 -3.14057 D85 0.00777 0.00001 -0.00049 0.00000 -0.00049 0.00728 D86 3.13987 -0.00001 -0.00066 0.00000 -0.00066 3.13921 D87 -3.11687 0.00005 0.00084 0.00000 0.00084 -3.11602 D88 0.01524 0.00003 0.00067 0.00000 0.00067 0.01590 D89 3.13954 -0.00007 -0.00156 0.00000 -0.00156 3.13798 D90 -0.00004 0.00001 0.00044 0.00000 0.00044 0.00040 D91 0.00734 -0.00004 -0.00131 0.00000 -0.00131 0.00603 D92 -3.13224 0.00004 0.00070 0.00000 0.00070 -3.13155 D93 3.13843 0.00011 0.00317 0.00000 0.00317 -3.14159 D94 0.00054 0.00007 0.00263 0.00000 0.00263 0.00317 D95 -0.00520 0.00003 0.00118 0.00000 0.00118 -0.00401 D96 3.14010 0.00000 0.00064 0.00000 0.00064 3.14074 D97 0.00281 -0.00011 -0.00282 0.00000 -0.00282 -0.00001 D98 -3.13519 -0.00001 0.00011 0.00000 0.00011 -3.13507 D99 3.14068 -0.00007 -0.00227 0.00000 -0.00227 3.13841 D100 0.00269 0.00003 0.00066 0.00000 0.00066 0.00335 D101 -3.11248 0.00004 0.00282 0.00000 0.00282 -3.10965 D102 0.02512 0.00004 0.00208 0.00000 0.00208 0.02720 D103 -0.00258 0.00003 0.00433 0.00000 0.00433 0.00176 D104 3.13501 0.00003 0.00359 0.00000 0.00359 3.13861 D105 -0.01825 -0.00002 -0.00389 0.00000 -0.00389 -0.02215 D106 3.11035 0.00006 -0.00163 0.00000 -0.00163 3.10872 D107 -3.12720 -0.00010 -0.00560 0.00000 -0.00560 -3.13280 D108 0.00141 -0.00002 -0.00334 0.00000 -0.00334 -0.00194 D109 -3.14101 -0.00006 -0.00301 0.00000 -0.00301 3.13917 D110 0.00020 0.00003 -0.00064 0.00000 -0.00064 -0.00043 D111 0.00462 -0.00005 -0.00226 0.00000 -0.00226 0.00235 D112 -3.13736 0.00003 0.00011 0.00000 0.00011 -3.13725 D113 -3.13857 -0.00002 -0.00186 0.00000 -0.00186 -3.14042 D114 -0.00236 0.00009 0.00298 0.00000 0.00298 0.00062 D115 0.00341 -0.00011 -0.00424 0.00000 -0.00424 -0.00083 D116 3.13962 0.00000 0.00060 0.00000 0.00060 3.14022 D117 -0.00451 0.00012 0.00520 0.00000 0.00520 0.00069 D118 3.13712 0.00008 0.00404 0.00000 0.00404 3.14116 D119 -3.14073 0.00002 0.00037 0.00000 0.00037 -3.14035 D120 0.00090 -0.00003 -0.00078 0.00000 -0.00078 0.00012 D121 3.13104 0.00000 0.00072 0.00000 0.00072 3.13176 D122 0.00220 -0.00006 -0.00149 0.00000 -0.00149 0.00071 D123 -0.01058 0.00004 0.00185 0.00000 0.00185 -0.00873 D124 -3.13943 -0.00002 -0.00035 0.00000 -0.00035 -3.13978 Item Value Threshold Converged? Maximum Force 0.014750 0.000002 NO RMS Force 0.002587 0.000001 NO Maximum Displacement 0.228248 0.000006 NO RMS Displacement 0.046180 0.000004 NO Predicted change in Energy=-7.726972D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992914 7.927661 6.677234 2 9 0 -2.007024 10.812349 2.835657 3 9 0 2.412023 9.469447 -0.000115 4 8 0 1.072976 8.393431 4.471207 5 7 0 1.117257 11.169684 5.084447 6 7 0 2.151756 10.906532 5.914768 7 7 0 2.699686 12.550812 4.462387 8 7 0 -0.511390 7.358186 6.486221 9 7 0 3.789822 4.281938 11.978593 10 6 0 3.071519 11.759291 5.503208 11 6 0 1.464098 12.145287 4.227292 12 6 0 -0.104890 10.396140 5.145312 13 6 0 -0.064491 9.169024 4.193429 14 6 0 -1.365208 8.319449 4.372158 15 6 0 -1.373779 7.104251 3.433524 16 6 0 -1.499392 7.859303 5.800353 17 6 0 -2.209272 7.235632 8.040526 18 6 0 -0.890952 7.007091 7.765321 19 6 0 2.997873 4.744282 11.268433 20 6 0 0.109685 6.428974 8.681388 21 6 0 -0.108393 6.398455 10.064214 22 6 0 0.832834 5.843623 10.916355 23 6 0 2.017527 5.316196 10.389618 24 6 0 2.251295 5.348945 9.010531 25 6 0 1.300607 5.902604 8.167333 26 6 0 0.062450 9.652389 2.751353 27 6 0 1.187972 9.325460 1.997130 28 6 0 1.313249 9.799685 0.701563 29 6 0 0.352933 10.600277 0.105804 30 6 0 -0.775605 10.932590 0.846862 31 6 0 -0.899272 10.457755 2.141293 32 1 0 4.042590 11.816611 5.974316 33 1 0 0.794644 12.524686 3.468794 34 1 0 0.904671 7.946526 5.320411 35 1 0 -2.219806 8.957045 4.135848 36 1 0 -2.757789 7.022004 8.945740 37 1 0 -1.011572 6.825571 10.485828 38 1 0 0.658248 5.825469 11.985909 39 1 0 3.170017 4.940458 8.605432 40 1 0 1.475426 5.924272 7.098179 41 1 0 1.961282 8.705436 2.430137 42 1 0 0.485436 10.953814 -0.909426 43 1 0 -1.558930 11.555867 0.432552 44 1 0 -0.946211 11.045176 4.900700 45 1 0 -0.210297 10.061436 6.177614 46 1 0 -0.494604 6.482333 3.614641 47 1 0 -2.270385 6.502893 3.599933 48 1 0 -1.365064 7.426667 2.389953 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.904194 0.000000 3 F 8.727968 5.419683 0.000000 4 O 4.649189 4.244125 4.789946 0.000000 5 N 5.471854 3.865990 5.515433 2.843520 0.000000 6 N 5.993551 5.175446 6.092519 3.092460 1.352357 7 N 7.660598 5.274620 5.430606 4.464312 2.190560 8 N 2.553184 5.243547 7.421343 2.764458 4.375498 9 N 9.348861 12.642902 13.126234 8.980338 10.105093 10 C 7.268910 5.814131 5.997073 4.048235 2.083779 11 C 6.607233 3.970146 5.092117 3.780066 1.344178 12 C 4.096444 3.020902 5.802502 2.419221 1.447659 13 C 4.035582 2.884007 4.879466 1.404470 2.488591 14 C 2.848912 2.997886 5.891243 2.441316 3.846275 15 C 3.717694 3.808995 5.631726 2.953876 5.045648 16 C 1.733262 4.215163 7.178939 2.944317 4.279953 17 C 1.718012 6.318582 9.539298 4.985347 5.939778 18 C 2.539612 6.326705 8.790610 4.078006 5.342955 19 C 8.191614 11.531789 12.233176 7.951339 9.113956 20 C 3.986078 7.607037 9.482285 4.744749 6.035521 21 C 4.704314 8.679822 10.820083 6.054526 7.004636 22 C 6.078627 9.902056 11.610760 6.935353 7.903099 23 C 6.760625 10.171875 11.196056 6.737146 7.951015 24 C 6.292518 9.279609 9.909395 5.591314 7.112045 25 C 4.975497 7.966981 8.981360 4.462889 6.105730 26 C 5.265213 2.373887 3.622781 2.358821 2.976262 27 C 6.429387 3.622426 2.346917 2.646311 3.596900 28 C 7.599747 4.074808 1.344884 4.030571 4.596193 29 C 7.843548 3.614757 2.351563 4.944226 5.069054 30 C 6.923820 2.342254 3.608203 4.795879 4.647179 31 C 5.599952 1.354619 4.065349 3.685064 3.638047 32 H 8.069469 6.888944 6.622821 4.774526 3.125373 33 H 6.765524 3.343995 4.897319 4.260231 2.133177 34 H 4.127044 4.781728 5.735800 0.974268 3.238769 35 H 2.848853 2.275507 6.230778 3.357461 4.114803 36 H 2.453899 7.229349 10.618157 6.047894 6.865043 37 H 4.432348 8.683919 11.343107 6.555852 7.251079 38 H 6.777332 10.756383 12.649865 7.952181 8.740796 39 H 7.114987 9.724771 9.754063 5.780347 7.444086 40 H 4.914959 7.361376 7.989447 3.627629 5.630075 41 H 6.571668 4.511206 2.587084 2.247755 3.718906 42 H 8.877721 4.500890 2.596523 5.987652 6.030947 43 H 7.363167 2.555096 4.506531 5.765298 5.380636 44 H 4.130855 2.333224 6.146434 3.360555 2.075371 45 H 3.541972 3.867916 6.737311 2.709402 2.045881 46 H 4.208325 4.652233 5.517045 2.615972 5.170076 47 H 3.467246 4.384620 6.609519 3.938442 5.954733 48 H 4.613206 3.474710 4.914444 3.348178 5.237595 6 7 8 9 10 6 N 0.000000 7 N 2.261260 0.000000 8 N 4.473216 6.431973 0.000000 9 N 9.128991 11.227468 7.624295 0.000000 10 C 1.320054 1.359439 5.759624 9.917528 0.000000 11 C 2.203398 1.321514 5.649925 11.283790 2.088243 12 C 2.438240 3.602033 3.345511 9.962228 3.475031 13 C 3.300560 4.376015 2.955630 9.967352 4.273121 14 C 4.630516 5.868215 2.474327 10.036617 5.726808 15 C 5.748331 6.878714 3.182320 10.375279 6.761188 16 C 4.757056 6.436822 1.302951 8.885042 6.015931 17 C 6.083824 8.071684 2.305143 7.760271 7.401906 18 C 5.280933 7.384775 1.379648 6.862052 6.587999 19 C 8.206764 10.361134 6.482050 1.159858 9.080396 20 C 5.645597 7.873054 2.463316 5.387460 6.876450 21 C 6.530615 8.781644 3.726328 4.831208 7.723547 22 C 7.237988 9.493431 4.871029 3.508702 8.325202 23 C 7.161994 9.377477 5.079532 2.595296 8.154837 24 C 6.362424 8.529570 4.247542 3.509268 7.353001 25 C 5.553180 7.738393 2.868482 4.832024 6.673416 26 C 3.993153 4.275922 4.420622 11.308271 4.589798 27 C 4.333192 4.331936 5.187479 11.482000 4.665176 28 C 5.394971 4.861554 6.538540 12.796498 5.476072 29 C 6.088811 5.318990 7.208879 13.881524 6.153535 30 C 5.852674 5.269564 6.681957 13.747353 6.096340 31 C 4.873324 4.766641 5.351278 12.526004 5.363175 32 H 2.099296 2.151366 6.393616 9.637765 1.080837 33 H 3.231557 2.148742 6.123995 12.220093 3.147829 34 H 3.266515 5.015749 1.926262 8.129248 4.389285 35 H 5.106428 6.101082 3.316518 10.930732 6.141692 36 H 6.955572 8.969516 3.347919 7.718638 8.262793 37 H 6.896048 9.101300 4.065798 5.634873 8.114168 38 H 8.056459 10.295684 5.827851 3.491317 9.113701 39 H 6.623486 8.677761 4.887659 3.492280 7.491994 40 H 5.165346 7.235831 2.525478 5.645541 6.256108 41 H 4.125986 4.411598 4.937713 10.681007 4.472407 42 H 7.024847 6.025752 8.283586 14.884016 6.961214 43 H 6.651730 5.946873 7.440751 14.657088 6.869788 44 H 3.262661 3.968832 4.036935 10.875107 4.124940 45 H 2.522414 4.196070 2.737418 9.113447 3.756042 46 H 5.645116 6.910036 3.002228 9.651618 6.643056 47 H 6.656263 7.875453 3.486582 10.576422 7.732278 48 H 6.074686 6.861052 4.184837 11.331557 6.938822 11 12 13 14 15 11 C 0.000000 12 C 2.522697 0.000000 13 C 3.346024 1.553554 0.000000 14 C 4.760567 2.549278 1.563837 0.000000 15 C 5.839149 3.921331 2.560269 1.535517 0.000000 16 C 5.443019 2.968040 2.521213 1.506480 2.487521 17 C 7.220742 4.774882 4.810222 3.917145 4.683991 18 C 6.668206 4.355226 4.256219 3.668890 4.359704 19 C 10.329812 8.891752 8.888875 8.909372 9.277208 20 C 7.372221 5.318673 5.261177 4.931396 5.495156 21 C 8.340772 6.338541 6.491848 6.137532 6.787149 22 C 9.211570 7.410106 7.553887 7.334004 7.902599 23 C 9.215044 7.603501 7.587611 7.528097 7.942627 24 C 8.348014 6.779802 6.569653 6.589195 6.879336 25 C 7.383885 5.594632 5.322115 5.229824 5.568235 26 C 3.218316 2.512411 1.526217 2.538099 3.003518 27 C 3.605731 3.567758 2.533153 3.629262 3.682332 28 C 4.237378 4.702530 3.806446 4.778964 4.684987 29 C 4.539648 5.064377 4.351023 5.133806 5.126154 30 C 4.232518 4.383413 3.849072 4.427624 4.658843 31 C 3.575566 3.107888 2.562996 3.125093 3.625053 32 H 3.131892 4.461678 5.200903 6.636364 7.615709 33 H 1.080477 2.854922 3.538881 4.813008 5.838187 34 H 4.374639 2.655275 1.924543 2.488093 3.075891 35 H 4.872823 2.750070 2.166480 1.092112 2.154499 36 H 8.144699 5.732881 5.869243 4.953817 5.683905 37 H 8.578904 6.487846 6.781078 6.303467 7.067096 38 H 10.039206 8.262396 8.510256 8.263384 8.883001 39 H 8.601618 7.243060 6.914375 7.064449 7.216419 40 H 6.851507 5.129200 4.619235 4.608390 4.789573 41 H 3.912740 3.807850 2.725412 3.871171 3.833173 42 H 5.363139 6.108956 5.433878 6.185458 6.094017 43 H 4.887347 5.066488 4.698357 5.102198 5.371871 44 H 2.733736 1.090368 2.190345 2.807936 4.226856 45 H 3.309047 1.090315 2.180516 2.761886 4.198651 46 H 6.023363 4.220511 2.781779 2.169510 1.092032 47 H 6.795334 4.715394 3.510906 2.171532 1.092349 48 H 5.800461 4.242383 2.824858 2.173982 1.092277 16 17 18 19 20 16 C 0.000000 17 C 2.431310 0.000000 18 C 2.226558 1.365993 0.000000 19 C 7.734898 6.613665 5.702198 0.000000 20 C 3.596572 2.537511 1.474677 4.227602 0.000000 21 C 4.716934 3.034777 2.503547 3.719586 1.400249 22 C 5.972915 4.411631 3.775462 2.453550 2.420879 23 C 6.316443 5.202720 4.266768 1.435438 2.792164 24 C 5.538483 4.939347 3.764799 2.453797 2.421010 25 C 4.155870 3.756633 2.486852 3.720114 1.399861 26 C 3.866641 6.243139 5.748604 10.258990 6.749663 27 C 4.882218 7.240944 6.555058 10.498571 7.364213 28 C 6.137891 8.534805 7.909093 11.834433 8.745734 29 C 6.585737 8.991414 8.551399 12.879933 9.539370 30 C 5.874184 8.214115 7.955370 12.694228 9.079983 31 C 4.527783 6.848293 6.598245 11.451471 7.747381 32 H 6.812057 8.021244 7.118919 8.895895 7.198792 33 H 5.697769 7.609095 7.193416 11.234913 8.049721 34 H 2.453054 4.195358 3.175591 7.072116 3.772417 35 H 2.120049 4.267303 4.329116 9.790062 5.699088 36 H 3.489712 1.079779 2.208777 6.611397 2.940064 37 H 4.822888 2.753568 2.729223 4.584745 2.161136 38 H 6.859519 5.077133 4.648615 2.675366 3.403675 39 H 6.179927 5.875686 4.633381 2.675760 3.403980 40 H 3.778656 4.023018 2.686506 4.593609 2.150935 41 H 4.904138 7.143550 6.283613 9.740675 6.905710 42 H 7.650927 10.059223 9.629242 13.898593 10.611271 43 H 6.517777 8.773177 8.654886 13.585966 9.854572 44 H 3.356363 5.095729 4.951286 9.788008 6.059524 45 H 2.579435 3.930840 3.509007 8.030002 4.423353 46 H 2.771820 4.805830 4.202452 8.590620 5.102934 47 H 2.697430 4.501056 4.416731 9.468535 5.611719 48 H 3.440356 5.716481 5.412523 10.249772 6.538534 21 22 23 24 25 21 C 0.000000 22 C 1.385601 0.000000 23 C 2.407635 1.399689 0.000000 24 C 2.789237 2.426706 1.399143 0.000000 25 C 2.414395 2.789160 2.407571 1.386120 0.000000 26 C 8.005948 9.042535 8.998221 7.904934 6.702743 27 C 8.679041 9.581330 9.337891 8.132104 7.056914 28 C 10.062240 10.964634 10.698415 9.472485 8.421706 29 C 10.818413 11.820493 11.681147 10.510682 9.378404 30 C 10.293839 11.396462 11.419704 10.343341 9.121442 31 C 8.937342 10.064398 10.147817 9.122085 7.867784 32 H 7.957031 8.390641 8.114873 7.366006 6.877738 33 H 9.046864 10.005210 10.067550 9.182807 8.135370 34 H 5.091806 5.978457 5.818413 4.709332 3.526946 35 H 6.793376 8.061468 8.385726 7.534697 6.162449 36 H 2.942635 4.261980 5.272400 5.281501 4.281303 37 H 1.084398 2.133402 3.385691 3.873400 3.401978 38 H 2.146850 1.083862 2.157578 3.408482 3.872996 39 H 3.873211 3.408591 2.157019 1.083981 2.147638 40 H 3.395687 3.872711 3.390752 2.142443 1.083569 41 H 8.239226 9.026586 8.651210 7.392681 6.419328 42 H 11.896416 12.887352 12.720001 11.529890 10.419539 43 H 11.021427 12.176222 12.282821 11.252796 9.998158 44 H 6.996844 8.149187 8.469543 7.717630 6.493468 45 H 5.341673 6.429131 6.724692 6.024320 4.851567 46 H 6.461670 7.448830 7.319220 6.159558 4.928069 47 H 6.817041 7.974625 8.117528 7.145052 5.828677 48 H 7.844152 8.946302 8.938157 7.824771 6.542682 26 27 28 29 30 26 C 0.000000 27 C 1.393748 0.000000 28 C 2.405792 1.385308 0.000000 29 C 2.825208 2.428901 1.384949 0.000000 30 C 2.443018 2.785968 2.380735 1.390395 0.000000 31 C 1.394882 2.378963 2.720502 2.394065 1.384310 32 H 5.559934 5.492967 6.270504 7.037931 7.091353 33 H 3.049741 3.543381 3.918182 3.899764 3.446009 34 H 3.196774 3.609143 4.993485 5.876984 5.634940 35 H 2.758446 4.040149 4.998684 5.055735 4.099503 36 H 7.296787 8.316137 9.604964 10.031206 9.209428 37 H 8.304609 9.118412 10.487230 11.129024 10.480122 38 H 10.013857 10.597465 11.981649 12.807377 12.337625 39 H 8.132005 8.174741 9.462073 10.593072 10.567355 40 H 5.898326 6.137704 7.480764 8.486361 8.320418 41 H 2.146034 1.081634 2.145995 3.402901 3.867496 42 H 3.908187 3.404873 2.147690 1.083161 2.162226 43 H 3.410123 3.868862 3.377271 2.162207 1.083386 44 H 2.752625 3.992853 4.928404 4.987658 4.058988 45 H 3.461355 4.469146 5.690066 6.121638 5.430967 46 H 3.332390 3.678420 4.770658 5.476104 5.248271 47 H 4.010178 4.743005 5.666729 5.989932 5.425494 48 H 2.668753 3.205888 3.956670 4.270907 3.875576 31 32 33 34 35 31 C 0.000000 32 H 6.400044 0.000000 33 H 2.983926 4.162711 0.000000 34 H 4.434780 5.025105 4.939650 0.000000 35 H 2.823861 7.125636 4.718044 3.490945 0.000000 36 H 7.845952 8.835314 8.537929 5.235587 5.212376 37 H 9.101463 8.414794 9.218519 5.622282 6.806266 38 H 10.990924 9.137112 10.836945 6.999177 8.928237 39 H 9.422567 7.413881 9.462978 4.995958 8.072195 40 H 7.124772 6.524803 7.563158 2.752404 5.623864 41 H 3.367020 5.154848 4.126321 3.169551 4.522638 42 H 3.386795 7.796389 4.661766 6.930398 6.063021 43 H 2.135602 7.883918 3.961904 6.556511 4.572202 44 H 2.821629 5.160998 2.696272 3.633670 2.562681 45 H 4.113835 4.605325 3.796737 2.539842 3.070279 46 H 4.258930 7.389771 6.180085 2.647920 3.061401 47 H 4.432664 8.586440 6.758224 3.889101 2.512494 48 H 3.076733 7.833390 5.640748 3.742932 2.474023 36 37 38 39 40 36 H 0.000000 37 H 2.336607 0.000000 38 H 4.726905 2.457386 0.000000 39 H 6.291862 4.957340 4.303470 0.000000 40 H 4.747484 4.298100 4.956556 2.472112 0.000000 41 H 8.219286 8.790103 10.065033 7.332828 5.455414 42 H 11.095132 12.212094 13.878742 11.571515 9.507792 43 H 9.719441 11.124012 13.085618 11.529204 9.238655 44 H 5.985823 7.000214 8.945380 8.242327 6.075927 45 H 4.836361 5.447345 7.241138 6.598882 4.561275 46 H 5.816689 6.899151 8.475770 6.380816 4.040728 47 H 5.393023 7.007445 8.908446 7.556070 5.157871 48 H 6.714297 8.125852 9.936801 8.085813 5.700260 41 42 43 44 45 41 H 0.000000 42 H 4.287891 0.000000 43 H 4.950474 2.518493 0.000000 44 H 4.475665 5.984607 4.538785 0.000000 45 H 4.538511 7.176805 6.087518 1.771954 0.000000 46 H 3.518040 6.435977 6.082698 4.762082 4.411308 47 H 4.911886 6.909382 6.005915 4.906910 4.853003 48 H 3.563908 5.172139 4.573761 4.424127 4.756246 46 47 48 46 H 0.000000 47 H 1.775962 0.000000 48 H 1.774635 1.771162 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2319116 0.0729735 0.0655470 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.4773585272 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4349023125 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Lowest energy guess from the checkpoint file: "/tmp/Gau-13308.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. B after Tr= 0.008299 0.007800 -0.013522 Rot= 1.000000 -0.000393 -0.000039 -0.000115 Ang= -0.05 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 5.77D-15 for 3661. Iteration 1 A*A^-1 deviation from orthogonality is 2.73D-15 for 3661 3659. Iteration 1 A^-1*A deviation from unit magnitude is 6.22D-15 for 3661. Iteration 1 A^-1*A deviation from orthogonality is 3.35D-15 for 2928 901. Error on total polarization charges = 0.01037 SCF Done: E(RwB97XD) = -1794.99735037 A.U. after 1 cycles NFock= 1 Conv=0.51D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000093 0.000001911 0.000001368 2 9 0.000000376 0.000001777 0.000001295 3 9 -0.000001551 -0.000000552 -0.000000679 4 8 -0.000000394 -0.000000256 -0.000000602 5 7 0.000001494 -0.000000587 0.000000352 6 7 0.000001537 -0.000001291 -0.000000644 7 7 0.000002350 -0.000001151 -0.000000213 8 7 -0.000000259 0.000000239 0.000000311 9 7 0.000000113 -0.000003217 -0.000001804 10 6 0.000002021 -0.000001661 -0.000000621 11 6 0.000001663 -0.000000920 -0.000000103 12 6 0.000001166 0.000000598 0.000000543 13 6 0.000000060 0.000000481 0.000000258 14 6 -0.000000581 0.000001258 0.000000376 15 6 -0.000001751 0.000001444 0.000000494 16 6 -0.000000353 0.000001063 0.000000617 17 6 0.000000227 0.000001282 0.000000806 18 6 -0.000000151 0.000000489 0.000000345 19 6 -0.000000315 -0.000002364 -0.000001799 20 6 -0.000000053 -0.000000255 -0.000000240 21 6 0.000000404 -0.000000304 -0.000000260 22 6 0.000000562 -0.000001185 -0.000000436 23 6 -0.000000083 -0.000001785 -0.000001055 24 6 -0.000000516 -0.000001731 -0.000001170 25 6 -0.000000689 -0.000000924 -0.000000787 26 6 -0.000000324 0.000000537 0.000000162 27 6 -0.000000911 -0.000000019 -0.000000286 28 6 -0.000001069 0.000000065 -0.000000164 29 6 -0.000000860 0.000000695 0.000000262 30 6 -0.000000261 0.000001385 0.000000734 31 6 -0.000000158 0.000001238 0.000000768 32 1 0.000002297 -0.000002435 -0.000000997 33 1 0.000001707 0.000000070 0.000000330 34 1 -0.000000514 -0.000000391 -0.000000128 35 1 -0.000000237 0.000001829 0.000001025 36 1 0.000000492 0.000001438 0.000001014 37 1 0.000000945 0.000000083 0.000000250 38 1 0.000000925 -0.000001147 -0.000000555 39 1 -0.000001037 -0.000002212 -0.000001598 40 1 -0.000001028 -0.000000947 -0.000000818 41 1 -0.000001081 -0.000000613 -0.000000581 42 1 -0.000000975 0.000000816 0.000000288 43 1 -0.000000082 0.000001904 0.000001226 44 1 0.000001395 0.000000793 0.000000882 45 1 0.000001228 0.000000307 0.000000416 46 1 -0.000001922 0.000000731 0.000000052 47 1 -0.000001996 0.000001956 0.000000764 48 1 -0.000001903 0.000001558 0.000000602 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003217 RMS 0.000001082 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000000290 RMS 0.000000065 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 Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 43 45 44 ITU= 0 0 0 0 0 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 0 ITU= -1 0 0 0 -1 0 0 0 -1 0 0 0 0 0 0 -1 0 1 -1 1 ITU= 1 1 0 -1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00000 0.00000 0.00000 0.00002 0.00049 Eigenvalues --- 0.00305 0.00520 0.00761 0.01076 0.01111 Eigenvalues --- 0.01556 0.01589 0.01799 0.01851 0.01939 Eigenvalues --- 0.02009 0.02084 0.02109 0.02149 0.02153 Eigenvalues --- 0.02183 0.02206 0.02217 0.02221 0.02242 Eigenvalues --- 0.02248 0.02260 0.02283 0.02293 0.02349 Eigenvalues --- 0.02448 0.02570 0.02684 0.03510 0.03880 Eigenvalues --- 0.04155 0.04386 0.04729 0.05060 0.05445 Eigenvalues --- 0.05510 0.05716 0.05883 0.06487 0.06978 Eigenvalues --- 0.07113 0.07436 0.07908 0.09315 0.10067 Eigenvalues --- 0.12041 0.13399 0.14670 0.15445 0.15691 Eigenvalues --- 0.15849 0.15962 0.15982 0.15997 0.16001 Eigenvalues --- 0.16008 0.16040 0.16083 0.16259 0.16908 Eigenvalues --- 0.18061 0.18968 0.19438 0.20502 0.21435 Eigenvalues --- 0.21844 0.22177 0.22347 0.22999 0.23168 Eigenvalues --- 0.23629 0.24203 0.24230 0.24653 0.24864 Eigenvalues --- 0.25021 0.25110 0.25322 0.25711 0.26742 Eigenvalues --- 0.27900 0.28468 0.28976 0.30215 0.30991 Eigenvalues --- 0.31540 0.32578 0.33651 0.34232 0.34430 Eigenvalues --- 0.34533 0.34649 0.34915 0.35018 0.35224 Eigenvalues --- 0.35447 0.35499 0.35524 0.35571 0.35593 Eigenvalues --- 0.35660 0.35861 0.36141 0.36461 0.36865 Eigenvalues --- 0.37459 0.38569 0.39047 0.40997 0.42217 Eigenvalues --- 0.42922 0.43074 0.44398 0.44828 0.45426 Eigenvalues --- 0.45889 0.46719 0.47114 0.47180 0.47282 Eigenvalues --- 0.47540 0.48468 0.49380 0.49533 0.52598 Eigenvalues --- 0.53135 0.53745 0.55509 0.57811 0.60902 Eigenvalues --- 0.62687 0.71305 1.26656 RFO step: Lambda=-2.83391740D-08 EMin= 6.73991307D-10 Skip linear search -- no minimum in search direction. Maximum step size ( 0.050) exceeded in Quadratic search. -- Step size scaled by 0.214 Iteration 1 RMS(Cart)= 0.06429035 RMS(Int)= 0.00090867 Iteration 2 RMS(Cart)= 0.00181413 RMS(Int)= 0.00005579 Iteration 3 RMS(Cart)= 0.00000148 RMS(Int)= 0.00005579 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00005579 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27539 0.00000 0.00000 0.00906 0.00907 3.28446 R2 3.24657 0.00000 0.00000 0.00224 0.00224 3.24881 R3 2.55986 0.00000 0.00000 0.00087 0.00087 2.56073 R4 2.54146 0.00000 0.00000 0.00044 0.00044 2.54190 R5 2.65406 0.00000 0.00000 0.00281 0.00281 2.65688 R6 1.84110 0.00000 0.00000 0.00490 0.00490 1.84600 R7 2.55558 0.00000 0.00000 0.00480 0.00486 2.56044 R8 2.54013 0.00000 0.00000 0.00022 0.00029 2.54041 R9 2.73568 0.00000 0.00000 -0.00505 -0.00505 2.73063 R10 2.49454 0.00000 0.00000 0.00082 0.00079 2.49533 R11 2.56897 0.00000 0.00000 0.00015 0.00008 2.56905 R12 2.49730 0.00000 0.00000 -0.00083 -0.00084 2.49646 R13 2.46222 0.00000 0.00000 -0.00614 -0.00614 2.45608 R14 2.60716 0.00000 0.00000 0.00084 0.00083 2.60799 R15 2.19181 0.00000 0.00000 0.00252 0.00252 2.19434 R16 2.04249 0.00000 0.00000 0.00074 0.00074 2.04322 R17 2.04181 0.00000 0.00000 -0.00277 -0.00277 2.03904 R18 2.93579 0.00000 0.00000 -0.00304 -0.00304 2.93275 R19 2.06050 0.00000 0.00000 -0.00062 -0.00062 2.05987 R20 2.06040 0.00000 0.00000 -0.00202 -0.00202 2.05837 R21 2.95522 0.00000 0.00000 -0.00522 -0.00522 2.95000 R22 2.88413 0.00000 0.00000 0.00750 0.00750 2.89164 R23 2.90171 0.00000 0.00000 0.00140 0.00140 2.90310 R24 2.84683 0.00000 0.00000 0.00592 0.00592 2.85275 R25 2.06379 0.00000 0.00000 -0.00330 -0.00330 2.06050 R26 2.06364 0.00000 0.00000 0.00315 0.00315 2.06679 R27 2.06424 0.00000 0.00000 -0.00288 -0.00288 2.06136 R28 2.06410 0.00000 0.00000 -0.00068 -0.00068 2.06343 R29 2.58135 0.00000 0.00000 0.00144 0.00143 2.58278 R30 2.04049 0.00000 0.00000 0.00160 0.00160 2.04208 R31 2.78674 0.00000 0.00000 -0.00039 -0.00039 2.78635 R32 2.71258 0.00000 0.00000 -0.01026 -0.01026 2.70232 R33 2.64609 0.00000 0.00000 0.00299 0.00300 2.64909 R34 2.64535 0.00000 0.00000 0.00220 0.00224 2.64759 R35 2.61841 0.00000 0.00000 -0.00089 -0.00091 2.61749 R36 2.04922 0.00000 0.00000 -0.00132 -0.00132 2.04789 R37 2.64503 0.00000 0.00000 0.00005 0.00001 2.64504 R38 2.04820 0.00000 0.00000 -0.00101 -0.00101 2.04719 R39 2.64400 0.00000 0.00000 -0.00042 -0.00043 2.64356 R40 2.61939 0.00000 0.00000 -0.00169 -0.00167 2.61772 R41 2.04843 0.00000 0.00000 -0.00001 -0.00001 2.04842 R42 2.04765 0.00000 0.00000 -0.00149 -0.00149 2.04616 R43 2.63380 0.00000 0.00000 -0.00252 -0.00252 2.63128 R44 2.63595 0.00000 0.00000 0.00059 0.00059 2.63654 R45 2.61785 0.00000 0.00000 0.00125 0.00125 2.61910 R46 2.04399 0.00000 0.00000 -0.00011 -0.00011 2.04388 R47 2.61717 0.00000 0.00000 -0.00122 -0.00123 2.61595 R48 2.62746 0.00000 0.00000 0.00061 0.00061 2.62808 R49 2.04688 0.00000 0.00000 -0.00018 -0.00018 2.04669 R50 2.61597 0.00000 0.00000 -0.00169 -0.00168 2.61428 R51 2.04730 0.00000 0.00000 0.00021 0.00021 2.04751 A1 1.56332 0.00000 0.00000 -0.00158 -0.00155 1.56177 A2 1.86063 0.00000 0.00000 -0.01171 -0.01171 1.84893 A3 1.91279 0.00000 0.00000 -0.00114 -0.00136 1.91143 A4 2.11298 0.00000 0.00000 -0.00214 -0.00262 2.11036 A5 2.25554 0.00000 0.00000 0.00031 -0.00018 2.25536 A6 1.78838 0.00000 0.00000 0.00011 0.00025 1.78863 A7 1.78572 0.00000 0.00000 0.00198 0.00197 1.78768 A8 1.95767 0.00000 0.00000 0.00315 0.00317 1.96083 A9 2.00893 0.00000 0.00000 -0.00112 -0.00121 2.00773 A10 2.12277 0.00000 0.00000 -0.00266 -0.00272 2.12004 A11 2.15146 0.00000 0.00000 0.00392 0.00385 2.15531 A12 1.92894 0.00000 0.00000 0.00018 0.00028 1.92922 A13 2.14437 0.00000 0.00000 0.00773 0.00766 2.15203 A14 2.20985 0.00000 0.00000 -0.00795 -0.00802 2.20184 A15 1.95449 0.00000 0.00000 -0.00422 -0.00425 1.95025 A16 1.90065 0.00000 0.00000 0.01717 0.01716 1.91781 A17 1.86028 0.00000 0.00000 -0.00148 -0.00150 1.85878 A18 1.93134 0.00000 0.00000 0.00277 0.00274 1.93407 A19 1.91787 0.00000 0.00000 -0.00487 -0.00489 1.91298 A20 1.89709 0.00000 0.00000 -0.00966 -0.00966 1.88744 A21 1.91354 0.00000 0.00000 -0.00748 -0.00748 1.90605 A22 1.92945 0.00000 0.00000 0.00038 0.00037 1.92982 A23 1.86964 0.00000 0.00000 0.01128 0.01129 1.88093 A24 1.91501 0.00000 0.00000 -0.00123 -0.00124 1.91377 A25 1.90809 0.00000 0.00000 0.00117 0.00117 1.90926 A26 1.92754 0.00000 0.00000 -0.00395 -0.00395 1.92359 A27 1.94412 0.00000 0.00000 -0.00200 -0.00199 1.94213 A28 1.92663 0.00000 0.00000 0.00884 0.00883 1.93546 A29 1.88490 0.00000 0.00000 -0.00039 -0.00040 1.88450 A30 1.91484 0.00000 0.00000 -0.00566 -0.00566 1.90918 A31 1.90222 0.00000 0.00000 0.00020 0.00019 1.90242 A32 1.88994 0.00000 0.00000 -0.00095 -0.00096 1.88898 A33 1.92285 0.00000 0.00000 -0.00684 -0.00685 1.91600 A34 1.92531 0.00000 0.00000 0.00317 0.00317 1.92848 A35 1.92877 0.00000 0.00000 0.00099 0.00098 1.92975 A36 1.89867 0.00000 0.00000 0.00283 0.00284 1.90151 A37 1.89667 0.00000 0.00000 -0.00261 -0.00262 1.89405 A38 1.89083 0.00000 0.00000 0.00257 0.00257 1.89339 A39 1.98477 0.00000 0.00000 -0.00101 -0.00106 1.98371 A40 2.14638 0.00000 0.00000 -0.00007 -0.00016 2.14622 A41 2.15193 0.00000 0.00000 0.00137 0.00129 2.15322 A42 1.92595 0.00000 0.00000 0.00043 0.00039 1.92635 A43 2.10973 0.00000 0.00000 0.00154 0.00151 2.11124 A44 2.24729 0.00000 0.00000 -0.00228 -0.00232 2.24497 A45 1.99295 0.00000 0.00000 -0.00083 -0.00084 1.99210 A46 2.08175 0.00000 0.00000 0.00264 0.00263 2.08439 A47 2.20844 0.00000 0.00000 -0.00189 -0.00190 2.20654 A48 2.11336 0.00000 0.00000 0.00040 0.00024 2.11361 A49 2.09043 0.00000 0.00000 0.00208 0.00193 2.09236 A50 2.07939 0.00000 0.00000 -0.00243 -0.00248 2.07691 A51 2.10630 0.00000 0.00000 0.00213 0.00213 2.10844 A52 2.10029 0.00000 0.00000 0.00254 0.00252 2.10281 A53 2.07645 0.00000 0.00000 -0.00476 -0.00477 2.07168 A54 2.08794 0.00000 0.00000 -0.00106 -0.00112 2.08682 A55 2.09921 0.00000 0.00000 0.00001 0.00000 2.09921 A56 2.09599 0.00000 0.00000 0.00117 0.00116 2.09715 A57 2.09185 0.00000 0.00000 0.00076 0.00076 2.09261 A58 2.09286 0.00000 0.00000 -0.00053 -0.00054 2.09232 A59 2.09847 0.00000 0.00000 -0.00019 -0.00024 2.09823 A60 2.08788 0.00000 0.00000 0.00197 0.00199 2.08988 A61 2.09572 0.00000 0.00000 -0.00163 -0.00165 2.09407 A62 2.09958 0.00000 0.00000 -0.00034 -0.00036 2.09922 A63 2.10633 0.00000 0.00000 -0.00035 -0.00044 2.10589 A64 2.08526 0.00000 0.00000 0.00139 0.00118 2.08644 A65 2.09157 0.00000 0.00000 -0.00124 -0.00145 2.09013 A66 2.09924 0.00000 0.00000 0.00666 0.00664 2.10588 A67 2.13976 0.00000 0.00000 -0.00645 -0.00646 2.13329 A68 2.04377 0.00000 0.00000 -0.00041 -0.00042 2.04336 A69 2.09304 0.00000 0.00000 -0.00107 -0.00108 2.09195 A70 2.08884 0.00000 0.00000 -0.00251 -0.00252 2.08632 A71 2.10130 0.00000 0.00000 0.00357 0.00357 2.10487 A72 2.06891 0.00000 0.00000 -0.00127 -0.00127 2.06764 A73 2.07603 0.00000 0.00000 -0.00058 -0.00057 2.07546 A74 2.13824 0.00000 0.00000 0.00184 0.00184 2.14008 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2.32855 D64 -0.78749 0.00000 0.00000 -0.01643 -0.01642 -0.80391 D65 -1.76456 0.00000 0.00000 -0.04159 -0.04160 -1.80615 D66 1.36145 0.00000 0.00000 -0.01687 -0.01687 1.34457 D67 0.30966 0.00000 0.00000 -0.04516 -0.04516 0.26450 D68 -2.84752 0.00000 0.00000 -0.02044 -0.02044 -2.86796 D69 -0.01466 0.00000 0.00000 0.00993 0.00992 -0.00474 D70 3.13764 0.00000 0.00000 0.01848 0.01846 -3.12709 D71 3.10445 0.00000 0.00000 -0.00616 -0.00615 3.09830 D72 -0.02645 0.00000 0.00000 0.00238 0.00239 -0.02406 D73 2.83196 0.00000 0.00000 -0.00387 -0.00385 2.82811 D74 -0.30741 0.00000 0.00000 -0.03293 -0.03294 -0.34036 D75 -0.32082 0.00000 0.00000 -0.01283 -0.01281 -0.33364 D76 2.82299 0.00000 0.00000 -0.04188 -0.04191 2.78108 D77 3.13259 0.00000 0.00000 -0.02029 -0.02027 3.11232 D78 -0.02754 0.00000 0.00000 -0.02646 -0.02645 -0.05399 D79 -0.01121 0.00000 0.00000 0.00859 0.00857 -0.00263 D80 3.11185 0.00000 0.00000 0.00242 0.00240 3.11424 D81 -3.13623 0.00000 0.00000 0.03862 0.03862 -3.09761 D82 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0.01426 0.01423 0.01758 D101 -3.10965 0.00000 0.00000 -0.00163 -0.00161 -3.11126 D102 0.02720 0.00000 0.00000 -0.00663 -0.00660 0.02060 D103 0.00176 0.00000 0.00000 -0.00936 -0.00937 -0.00761 D104 3.13861 0.00000 0.00000 -0.01437 -0.01436 3.12425 D105 -0.02215 0.00000 0.00000 0.01958 0.01959 -0.00256 D106 3.10872 0.00000 0.00000 0.00006 0.00010 3.10881 D107 -3.13280 0.00000 0.00000 0.02726 0.02723 -3.10557 D108 -0.00194 0.00000 0.00000 0.00774 0.00774 0.00581 D109 3.13917 0.00000 0.00000 0.00034 0.00035 3.13952 D110 -0.00043 0.00000 0.00000 0.00145 0.00146 0.00103 D111 0.00235 0.00000 0.00000 0.00540 0.00541 0.00777 D112 -3.13725 0.00000 0.00000 0.00651 0.00653 -3.13072 D113 -3.14042 0.00000 0.00000 0.00962 0.00962 -3.13080 D114 0.00062 0.00000 0.00000 -0.00294 -0.00293 -0.00230 D115 -0.00083 0.00000 0.00000 0.00850 0.00850 0.00767 D116 3.14022 0.00000 0.00000 -0.00406 -0.00405 3.13617 D117 0.00069 0.00000 0.00000 -0.01008 -0.01008 -0.00939 D118 3.14116 0.00000 0.00000 -0.01174 -0.01176 3.12940 D119 -3.14035 0.00000 0.00000 0.00261 0.00263 -3.13773 D120 0.00012 0.00000 0.00000 0.00094 0.00095 0.00107 D121 3.13176 0.00000 0.00000 -0.01715 -0.01716 3.11460 D122 0.00071 0.00000 0.00000 0.00208 0.00209 0.00281 D123 -0.00873 0.00000 0.00000 -0.01552 -0.01554 -0.02427 D124 -3.13978 0.00000 0.00000 0.00370 0.00371 -3.13607 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.346400 0.000006 NO RMS Displacement 0.064405 0.000004 NO Predicted change in Energy=-8.314907D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963962 7.958818 6.694478 2 9 0 -2.043963 10.748308 2.804644 3 9 0 2.434817 9.546201 0.004110 4 8 0 1.097089 8.466424 4.508474 5 7 0 1.076575 11.223465 5.080993 6 7 0 2.099750 10.957968 5.928608 7 7 0 2.701655 12.540330 4.430291 8 7 0 -0.485727 7.373363 6.497931 9 7 0 3.704742 4.098631 11.973540 10 6 0 3.043072 11.778103 5.502966 11 6 0 1.456939 12.163379 4.198322 12 6 0 -0.140404 10.445356 5.119606 13 6 0 -0.058104 9.203122 4.192994 14 6 0 -1.335774 8.325276 4.377110 15 6 0 -1.309789 7.101461 3.448842 16 6 0 -1.471499 7.865649 5.808630 17 6 0 -2.174535 7.284815 8.064937 18 6 0 -0.860023 7.038305 7.783344 19 6 0 2.941533 4.617654 11.268915 20 6 0 0.135296 6.447938 8.697056 21 6 0 -0.071689 6.436240 10.083479 22 6 0 0.851111 5.849359 10.933516 23 6 0 1.996588 5.247511 10.399843 24 6 0 2.216059 5.252799 9.018264 25 6 0 1.295500 5.858029 8.178533 26 6 0 0.063225 9.661598 2.738155 27 6 0 1.208117 9.378962 1.997778 28 6 0 1.315600 9.833252 0.692797 29 6 0 0.320421 10.571161 0.075228 30 6 0 -0.823587 10.869022 0.807775 31 6 0 -0.930262 10.412770 2.109430 32 1 0 4.014286 11.815649 5.976656 33 1 0 0.808539 12.548339 3.426537 34 1 0 0.916618 8.039891 5.368564 35 1 0 -2.203460 8.938410 4.131983 36 1 0 -2.719198 7.080293 8.975575 37 1 0 -0.948100 6.907709 10.512454 38 1 0 0.686387 5.852139 12.004243 39 1 0 3.100853 4.779235 8.608525 40 1 0 1.453850 5.842823 7.107502 41 1 0 2.010432 8.813180 2.451634 42 1 0 0.445056 10.912096 -0.945192 43 1 0 -1.633973 11.452010 0.386630 44 1 0 -0.990349 11.072955 4.851471 45 1 0 -0.269019 10.123249 6.152156 46 1 0 -0.406899 6.513528 3.636739 47 1 0 -2.184244 6.472613 3.621395 48 1 0 -1.308918 7.413621 2.402496 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.874265 0.000000 3 F 8.742289 5.417335 0.000000 4 O 4.639872 4.239839 4.821279 0.000000 5 N 5.439411 3.891696 5.516592 2.815932 0.000000 6 N 5.934866 5.193598 6.099593 3.038076 1.354926 7 N 7.629942 5.326815 5.350429 4.379207 2.190532 8 N 2.554024 5.240107 7.444496 2.767314 4.389964 9 N 9.340297 12.701750 13.211964 9.033531 10.255619 10 C 7.217416 5.849730 5.965633 3.967756 2.086335 11 C 6.591926 4.025056 5.039572 3.727353 1.344330 12 C 4.078673 3.012369 5.797288 2.412684 1.444985 13 C 4.031095 2.873804 4.886625 1.405959 2.481496 14 C 2.855780 2.974099 5.901792 2.440492 3.835932 15 C 3.742392 3.775380 5.644910 2.962938 5.034835 16 C 1.738060 4.202543 7.195555 2.940915 4.277507 17 C 1.719196 6.299486 9.557036 4.974752 5.914947 18 C 2.541561 6.320862 8.812605 4.073646 5.344968 19 C 8.183136 11.579463 12.306225 7.994909 9.241492 20 C 3.987290 7.613336 9.510749 4.748005 6.063627 21 C 4.708377 8.687073 10.841961 6.047179 7.018611 22 C 6.080629 9.922687 11.645887 6.941953 7.948828 23 C 6.759288 10.211360 11.257978 6.773385 8.052864 24 C 6.289287 9.325099 9.986798 5.649574 7.242194 25 C 4.975816 7.996594 9.040014 4.506931 6.199240 26 C 5.264580 2.371834 3.621156 2.373045 2.992524 27 C 6.440655 3.619691 2.346801 2.673696 3.595235 28 C 7.605809 4.072332 1.345115 4.058984 4.609348 29 C 7.837473 3.615439 2.350802 4.968581 5.104406 30 C 6.906791 2.343368 3.607344 4.812135 4.690058 31 C 5.583949 1.355078 4.062890 3.695109 3.676250 32 H 8.005396 6.921218 6.581521 4.677917 3.127785 33 H 6.780480 3.429815 4.834317 4.232715 2.136437 34 H 4.101649 4.761749 5.775056 0.976861 3.200536 35 H 2.846813 2.250111 6.238779 3.355315 4.108616 36 H 2.456648 7.210455 10.636341 6.036588 6.836778 37 H 4.443588 8.681097 11.350377 6.531475 7.226743 38 H 6.779141 10.773110 12.676999 7.949196 8.771247 39 H 7.110225 9.786930 9.859185 5.866929 7.620320 40 H 4.915799 7.403584 8.070656 3.710189 5.761977 41 H 6.593652 4.506378 2.589941 2.277065 3.687152 42 H 8.871742 4.503699 2.593452 6.012398 6.067180 43 H 7.332135 2.551486 4.509266 5.775986 5.425528 44 H 4.121853 2.324866 6.128593 3.356940 2.085068 45 H 3.498799 3.840178 6.741082 2.704258 2.041687 46 H 4.239952 4.615812 5.519824 2.614517 5.144907 47 H 3.501514 4.355265 6.623249 3.940728 5.944238 48 H 4.632226 3.438335 4.931096 3.366364 5.232575 6 7 8 9 10 6 N 0.000000 7 N 2.260777 0.000000 8 N 4.456255 6.413430 0.000000 9 N 9.282656 11.365257 7.633229 0.000000 10 C 1.320473 1.359480 5.730978 10.063817 0.000000 11 C 2.204565 1.321068 5.657420 11.425707 2.089582 12 C 2.436297 3.597411 3.384696 10.101607 3.472420 13 C 3.278441 4.336996 2.973822 10.037516 4.238378 14 C 4.597938 5.836980 2.475197 10.048734 5.688924 15 C 5.713741 6.829072 3.170166 10.336003 6.711021 16 C 4.725532 6.416204 1.299704 8.887632 5.981812 17 C 6.027061 8.037929 2.305520 7.745633 7.346887 18 C 5.250149 7.362119 1.380090 6.858316 6.549806 19 C 8.332290 10.468673 6.488630 1.161193 9.193939 20 C 5.644799 7.868209 2.465407 5.384749 6.860614 21 C 6.513380 8.769828 3.729045 4.826818 7.695345 22 C 7.259896 9.512389 4.876898 3.505696 8.333401 23 C 7.253407 9.450814 5.089799 2.591184 8.229409 24 C 6.489103 8.625161 4.260107 3.504559 7.457940 25 C 5.631905 7.789719 2.879831 4.827215 6.727551 26 C 4.000875 4.255789 4.435458 11.379788 4.582932 27 C 4.328937 4.259346 5.209887 11.559882 4.627017 28 C 5.412356 4.818535 6.557089 12.878239 5.468485 29 C 6.130065 5.339895 7.219897 13.961271 6.191113 30 C 5.897181 5.323836 6.686678 13.820935 6.149984 31 C 4.905541 4.806634 5.356730 12.595725 5.400704 32 H 2.098422 2.153928 6.344742 9.778077 1.081226 33 H 3.233707 2.142773 6.155401 12.362719 3.146102 34 H 3.198222 4.931599 1.919974 8.181250 4.302802 35 H 5.081741 6.092862 3.316277 10.946247 6.121238 36 H 6.895116 8.936288 3.348582 7.690585 8.205619 37 H 6.834151 9.057584 4.067802 5.628022 8.046437 38 H 8.061044 10.303298 5.831590 3.490874 9.107009 39 H 6.808884 8.823354 4.903841 3.485861 7.657152 40 H 5.288826 7.319909 2.544815 5.638000 6.350410 41 H 4.086251 4.276040 4.967535 10.759384 4.378098 42 H 7.070307 6.053032 8.293918 14.964708 7.005597 43 H 6.700618 6.027712 7.436521 14.725167 6.939595 44 H 3.274470 3.995181 4.080742 11.018572 4.146102 45 H 2.521466 4.199047 2.779999 9.272287 3.758980 46 H 5.593657 6.827530 2.988637 9.604143 6.565124 47 H 6.617722 7.832210 3.459881 10.491628 7.682016 48 H 6.051023 6.817609 4.177542 11.301806 6.899379 11 12 13 14 15 11 C 0.000000 12 C 2.520291 0.000000 13 C 3.325432 1.551944 0.000000 14 C 4.749972 2.544592 1.561074 0.000000 15 C 5.817174 3.916701 2.556845 1.536255 0.000000 16 C 5.444200 2.983531 2.529190 1.509611 2.485706 17 C 7.206850 4.775111 4.811562 3.922518 4.699972 18 C 6.669863 4.384216 4.268504 3.672201 4.358232 19 C 10.446782 9.015234 8.949469 8.918452 9.241026 20 C 7.392672 5.371546 5.283467 4.934610 5.482619 21 C 8.352957 6.381047 6.507967 6.142394 6.781874 22 C 9.251849 7.477154 7.583471 7.341600 7.890348 23 C 9.304800 7.711370 7.641571 7.539933 7.917429 24 C 8.459563 6.907612 6.637778 6.602722 6.845992 25 C 7.458255 5.697580 5.376468 5.240393 5.541085 26 C 3.214566 2.515363 1.530188 2.535572 2.990743 27 C 3.557708 3.563919 2.540317 3.639074 3.692215 28 C 4.211671 4.700134 3.812546 4.783089 4.685204 29 C 4.563632 5.066946 4.355549 5.127687 5.106631 30 C 4.286253 4.386128 3.849791 4.412837 4.626678 31 C 3.623097 3.112250 2.562255 3.108769 3.592052 32 H 3.134233 4.457991 5.156656 6.585164 7.547131 33 H 1.079013 2.861733 3.539633 4.830727 5.844339 34 H 4.320251 2.639231 1.919676 2.477437 3.085915 35 H 4.878867 2.739067 2.162487 1.090367 2.153999 36 H 8.130191 5.730822 5.870341 4.960819 5.703653 37 H 8.560054 6.500009 6.782078 6.308900 7.075519 38 H 10.067666 8.317418 8.532231 8.269141 8.873579 39 H 8.756593 7.401569 7.003335 7.082579 7.174177 40 H 6.957927 5.260863 4.698081 4.625971 4.754751 41 H 3.818521 3.795809 2.731891 3.891349 3.866299 42 H 5.389374 6.110842 5.438264 6.179797 6.075192 43 H 4.958708 5.064106 4.693535 5.078319 5.330058 44 H 2.757688 1.090038 2.190650 2.809640 4.224000 45 H 3.310366 1.089245 2.174727 2.742528 4.185966 46 H 5.975791 4.210604 2.768572 2.166423 1.093700 47 H 6.780551 4.712177 3.507546 2.173332 1.090824 48 H 5.782314 4.235508 2.823603 2.175072 1.091919 16 17 18 19 20 16 C 0.000000 17 C 2.433629 0.000000 18 C 2.226634 1.366749 0.000000 19 C 7.735570 6.599497 5.697419 0.000000 20 C 3.596485 2.536781 1.474470 4.223667 0.000000 21 C 4.719853 3.035877 2.504910 3.713760 1.401837 22 C 5.976989 4.409514 3.776924 2.449378 2.423312 23 C 6.321513 5.196216 4.267697 1.430009 2.793728 24 C 5.543178 4.931048 3.765015 2.448500 2.420972 25 C 4.159719 3.753633 2.489077 3.714622 1.401046 26 C 3.874097 6.247501 5.760902 10.319879 6.770621 27 C 4.898271 7.255220 6.574851 10.565452 7.390682 28 C 6.149076 8.545410 7.925965 11.903798 8.770498 29 C 6.588071 8.992237 8.560934 12.946548 9.558827 30 C 5.869292 8.205974 7.958284 12.755045 9.094295 31 C 4.523809 6.841081 6.601913 11.509576 7.762225 32 H 6.761995 7.949269 7.060172 8.998330 7.159571 33 H 5.727174 7.623527 7.219858 11.355541 8.089903 34 H 2.434568 4.170826 3.160821 7.115204 3.771423 35 H 2.120785 4.266538 4.329857 9.801821 5.701941 36 H 3.493290 1.080624 2.209006 6.585428 2.936934 37 H 4.828825 2.763456 2.733652 4.576661 2.163517 38 H 6.862675 5.074994 4.649124 2.674012 3.405314 39 H 6.186418 5.865419 4.633881 2.670050 3.403958 40 H 3.786365 4.020099 2.690715 4.586023 2.152076 41 H 4.928598 7.166521 6.310058 9.808866 6.936556 42 H 7.652982 10.059913 9.638300 13.965558 10.630033 43 H 6.502805 8.752950 8.648189 13.640667 9.860742 44 H 3.381489 5.106727 4.989115 9.915351 6.119345 45 H 2.580839 3.917452 3.539342 8.173154 4.488641 46 H 2.771049 4.829944 4.204170 8.547306 5.089704 47 H 2.689341 4.517172 4.404020 9.391434 5.580611 48 H 3.439842 5.729671 5.412569 10.222385 6.529915 21 22 23 24 25 21 C 0.000000 22 C 1.385118 0.000000 23 C 2.406436 1.399695 0.000000 24 C 2.787293 2.426347 1.398913 0.000000 25 C 2.415026 2.790607 2.408003 1.385237 0.000000 26 C 8.023398 9.072920 9.051162 7.969440 6.751544 27 C 8.699200 9.614207 9.396025 8.205388 7.113813 28 C 10.082121 10.998158 10.757301 9.544882 8.475791 29 C 10.835886 11.852404 11.736630 10.576215 9.424858 30 C 10.307938 11.425072 11.470072 10.401612 9.161258 31 C 8.951838 10.092696 10.196927 9.179141 7.907825 32 H 7.905645 8.376918 8.171666 7.453590 6.908928 33 H 9.080057 10.061455 10.165656 9.299109 8.220635 34 H 5.077289 5.980920 5.854698 4.772497 3.577708 35 H 6.798942 8.070533 8.399358 7.549279 6.173008 36 H 2.941353 4.253920 5.256070 5.262919 4.271651 37 H 1.083697 2.129450 3.382326 3.870818 3.403344 38 H 2.145970 1.083327 2.157847 3.408105 3.873901 39 H 3.871198 3.407651 2.155807 1.083978 2.146623 40 H 3.396447 3.873206 3.389465 2.140117 1.082781 41 H 8.260153 9.059282 8.711385 7.472565 6.483935 42 H 11.913517 12.918974 12.775156 11.594591 10.464664 43 H 11.028489 12.198449 12.326445 11.303011 10.029366 44 H 7.051026 8.226068 8.581493 7.843305 6.594687 45 H 5.393355 6.510164 6.851908 6.173449 4.974537 46 H 6.455911 7.434155 7.288287 6.118018 4.894459 47 H 6.798731 7.941596 8.057767 7.069427 5.766614 48 H 7.841142 8.938174 8.920537 7.801474 6.524221 26 27 28 29 30 26 C 0.000000 27 C 1.392415 0.000000 28 C 2.404454 1.385968 0.000000 29 C 2.825710 2.430132 1.384299 0.000000 30 C 2.443496 2.786432 2.379529 1.390719 0.000000 31 C 1.395196 2.377791 2.717828 2.393172 1.383420 32 H 5.544250 5.444585 6.255555 7.072499 7.142720 33 H 3.059843 3.499424 3.886148 3.921577 3.513098 34 H 3.205818 3.638721 5.023757 5.897643 5.642083 35 H 2.757465 4.048182 5.001252 5.049071 4.084320 36 H 7.301398 8.330506 9.615757 10.032030 9.201128 37 H 8.309416 9.124476 10.493274 11.133989 10.482762 38 H 10.037963 10.622619 12.008080 12.833725 12.361636 39 H 8.217414 8.272963 9.559757 10.681497 10.646052 40 H 5.967250 6.218838 7.555863 8.549545 8.374721 41 H 2.143250 1.081574 2.148684 3.404987 3.867870 42 H 3.908527 3.404971 2.145870 1.083063 2.164302 43 H 3.408185 3.869212 3.378476 2.166223 1.083496 44 H 2.751009 3.980758 4.914147 4.978194 4.052268 45 H 3.461056 4.471549 5.692075 6.121856 5.424586 46 H 3.307387 3.674940 4.759660 5.447728 5.210278 47 H 4.000107 4.753011 5.667406 5.970490 5.394095 48 H 2.654965 3.218979 3.958002 4.247467 3.836466 31 32 33 34 35 31 C 0.000000 32 H 6.432112 0.000000 33 H 3.052680 4.161341 0.000000 34 H 4.434353 4.921552 4.910118 0.000000 35 H 2.808112 7.095188 4.754091 3.474386 0.000000 36 H 7.838982 8.761102 8.551975 5.210615 5.213345 37 H 9.104756 8.323858 9.225655 5.587361 6.812495 38 H 11.014547 9.108797 10.882604 6.990815 8.935814 39 H 9.498676 7.567840 9.615959 5.089214 8.091595 40 H 7.179772 6.596157 7.676579 2.853003 5.640238 41 H 3.365037 5.045397 4.043067 3.209811 4.538297 42 H 3.386966 7.840139 4.682032 6.952370 6.057043 43 H 2.131494 7.955090 4.050783 6.554979 4.546446 44 H 2.821037 5.183050 2.728222 3.619860 2.558434 45 H 4.106666 4.608874 3.804102 2.521931 3.037599 46 H 4.220269 7.289346 6.159579 2.660958 3.058259 47 H 4.402653 8.515695 6.775631 3.888999 2.518179 48 H 3.037131 7.777466 5.647797 3.760690 2.473118 36 37 38 39 40 36 H 0.000000 37 H 2.351291 0.000000 38 H 4.720084 2.451777 0.000000 39 H 6.269177 4.954731 4.302519 0.000000 40 H 4.736597 4.300819 4.956527 2.469192 0.000000 41 H 8.242214 8.795484 10.088271 7.441038 5.550668 42 H 11.095802 12.216941 13.905009 11.659277 9.568755 43 H 9.698433 11.119955 13.103876 11.599313 9.282658 44 H 5.994873 7.028356 9.012797 8.394301 6.198230 45 H 4.820234 5.460132 7.307674 6.778515 4.712007 46 H 5.845606 6.908236 8.464504 6.326986 3.994799 47 H 5.415044 7.014560 8.882435 7.461317 5.077923 48 H 6.730926 8.133729 9.930409 8.056108 5.677796 41 42 43 44 45 41 H 0.000000 42 H 4.288854 0.000000 43 H 4.950692 2.527373 0.000000 44 H 4.457632 5.973907 4.526891 0.000000 45 H 4.539388 7.176666 6.072067 1.764664 0.000000 46 H 3.540672 6.408379 6.038007 4.754404 4.401865 47 H 4.943875 6.890279 5.963296 4.909341 4.837353 48 H 3.602674 5.150026 4.525258 4.414713 4.741669 46 47 48 46 H 0.000000 47 H 1.777882 0.000000 48 H 1.774025 1.771273 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2344560 0.0721331 0.0652132 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3125.0020018599 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3124.9595709846 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.75D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-13308.chk" B after Tr= -0.028159 0.026384 -0.037092 Rot= 0.999999 -0.001172 -0.000070 0.000716 Ang= -0.16 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40428723. Iteration 1 A*A^-1 deviation from unit magnitude is 6.99D-15 for 3651. Iteration 1 A*A^-1 deviation from orthogonality is 3.02D-15 for 3639 3503. Iteration 1 A^-1*A deviation from unit magnitude is 6.99D-15 for 3651. Iteration 1 A^-1*A deviation from orthogonality is 2.81D-15 for 3639 3503. Error on total polarization charges = 0.01037 SCF Done: E(RwB97XD) = -1794.99675448 A.U. after 11 cycles NFock= 11 Conv=0.80D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.001531578 -0.000162104 -0.000450348 2 9 -0.000489928 -0.000388327 -0.001172768 3 9 -0.000099996 0.000007418 0.000027681 4 8 -0.002058784 -0.000254448 -0.000320575 5 7 0.001806371 0.000889241 -0.000149357 6 7 -0.001180822 0.001151040 -0.000578814 7 7 0.000341776 0.001877719 0.001358284 8 7 0.002740315 -0.001610853 0.001354362 9 7 -0.001837550 0.001574358 -0.001774353 10 6 -0.000479051 -0.002428543 -0.001139433 11 6 0.001317832 -0.000256006 0.000368381 12 6 -0.001360566 -0.000799654 0.001496535 13 6 0.000879569 0.000470808 -0.000639349 14 6 -0.001354172 -0.003249021 0.000639109 15 6 0.002319525 0.000219897 0.000302942 16 6 -0.002633243 0.003794895 -0.001258785 17 6 0.000267847 -0.000809007 -0.000425321 18 6 -0.000614543 0.001194964 0.000269723 19 6 0.004442905 -0.003166307 0.004125100 20 6 -0.000031632 -0.001816925 0.001154139 21 6 0.000719300 0.001579075 -0.000848667 22 6 -0.000152404 -0.000884612 -0.000852642 23 6 -0.002070780 0.001564614 -0.001689271 24 6 0.000957138 0.000316128 0.000125534 25 6 -0.002370590 -0.000871643 0.000077213 26 6 -0.000288226 0.000181688 0.002502341 27 6 0.000035009 -0.000566298 0.000397050 28 6 0.000921565 -0.000709385 0.000187067 29 6 -0.000028405 0.000533976 0.000340948 30 6 -0.000747248 -0.000149310 -0.000039968 31 6 0.000778442 0.001060633 0.001603599 32 1 -0.000363616 0.000663443 0.000024719 33 1 -0.001159121 -0.000645673 -0.000820642 34 1 0.001814948 -0.000352942 -0.002130795 35 1 -0.000881232 0.000418997 -0.000030212 36 1 0.000213556 0.000213479 -0.000525938 37 1 -0.000642273 0.000402889 -0.000304238 38 1 -0.000050475 -0.000056027 0.000355487 39 1 0.000098685 0.000183324 -0.000060445 40 1 0.000308528 0.000986955 -0.000648322 41 1 0.000245223 -0.000498652 -0.000264030 42 1 -0.000288779 -0.000023313 -0.000084609 43 1 0.000361467 -0.000011478 -0.000565124 44 1 0.000970512 0.001211972 -0.000768863 45 1 0.000111787 -0.000399009 0.001108173 46 1 -0.001063076 0.000093192 -0.000251013 47 1 -0.000677407 -0.000503668 0.000161628 48 1 -0.000259955 0.000022499 -0.000186129 ------------------------------------------------------------------- Cartesian Forces: Max 0.004442905 RMS 0.001210616 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.003853013 RMS 0.000827308 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 43 42 45 44 46 47 DE= 5.96D-04 DEPred=-8.31D-08 R=-7.17D+03 Trust test=-7.17D+03 RLast= 2.16D-01 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 0 0 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 ITU= 0 -1 0 0 0 -1 0 0 0 -1 0 0 0 0 0 0 -1 0 1 -1 ITU= 1 1 1 0 -1 0 0 Eigenvalues --- 0.00000 0.00000 0.00001 0.00004 0.00046 Eigenvalues --- 0.00312 0.00613 0.00958 0.01006 0.01125 Eigenvalues --- 0.01536 0.01640 0.01788 0.01917 0.01986 Eigenvalues --- 0.02068 0.02079 0.02151 0.02155 0.02173 Eigenvalues --- 0.02205 0.02215 0.02219 0.02240 0.02242 Eigenvalues --- 0.02254 0.02278 0.02292 0.02301 0.02407 Eigenvalues --- 0.02517 0.02579 0.02902 0.03365 0.03933 Eigenvalues --- 0.04333 0.04440 0.04635 0.05039 0.05416 Eigenvalues --- 0.05504 0.05722 0.05864 0.06426 0.06793 Eigenvalues --- 0.07159 0.07577 0.07876 0.09288 0.10776 Eigenvalues --- 0.11735 0.13281 0.14854 0.15536 0.15639 Eigenvalues --- 0.15917 0.15973 0.15986 0.15997 0.16000 Eigenvalues --- 0.16006 0.16047 0.16065 0.16742 0.17558 Eigenvalues --- 0.17863 0.19191 0.19886 0.20188 0.21426 Eigenvalues --- 0.21890 0.22295 0.22845 0.23058 0.23171 Eigenvalues --- 0.23657 0.24134 0.24223 0.24470 0.24859 Eigenvalues --- 0.24991 0.25112 0.25532 0.25907 0.26337 Eigenvalues --- 0.27762 0.28822 0.29077 0.30097 0.31291 Eigenvalues --- 0.31955 0.32649 0.33248 0.34169 0.34440 Eigenvalues --- 0.34530 0.34696 0.34845 0.34964 0.35191 Eigenvalues --- 0.35470 0.35500 0.35525 0.35569 0.35596 Eigenvalues --- 0.35688 0.35827 0.36149 0.36387 0.37001 Eigenvalues --- 0.37133 0.38451 0.39590 0.39966 0.42302 Eigenvalues --- 0.42886 0.43248 0.44648 0.45023 0.45460 Eigenvalues --- 0.45853 0.46620 0.47140 0.47169 0.47202 Eigenvalues --- 0.47563 0.48526 0.49446 0.49909 0.52030 Eigenvalues --- 0.52877 0.53345 0.55493 0.57302 0.60832 Eigenvalues --- 0.62185 0.66098 1.26579 Eigenvalue 1 is 5.21D-07 Eigenvector: D18 D17 D19 D7 D6 1 -0.29597 -0.29378 -0.29310 0.27551 0.26820 D5 D15 D14 D16 D67 1 0.26774 -0.23406 -0.23186 -0.23118 -0.17579 Eigenvalue 2 is 2.39D-06 Eigenvector: D15 D16 D14 D18 D5 1 -0.28389 -0.27006 -0.23370 -0.21608 -0.21278 D7 D19 D60 D68 D6 1 -0.20335 -0.20225 -0.19849 0.19049 -0.17939 Eigenvalue 3 is 1.12D-05 Eigenvector: D6 D5 D7 D60 D62 1 -0.34688 -0.32318 -0.30760 0.19411 0.18873 D57 D61 D59 D54 D56 1 0.18096 0.17853 0.17558 0.17469 0.16931 Eigenvalue 4 is 4.04D-05 Eigenvector: D7 D6 D64 D63 D66 1 -0.26970 -0.25077 -0.23486 -0.22681 -0.22547 D65 D68 D67 D5 D50 1 -0.21741 -0.21247 -0.20442 -0.20037 -0.15201 En-DIIS/RFO-DIIS IScMMF= 0 using points: 47 46 RFO step: Lambda=-3.99706348D-04. DidBck=T Rises=T RFO-DIIS coefs: 0.00001 0.99999 Iteration 1 RMS(Cart)= 0.06410797 RMS(Int)= 0.00090397 Iteration 2 RMS(Cart)= 0.00184113 RMS(Int)= 0.00000062 Iteration 3 RMS(Cart)= 0.00000141 RMS(Int)= 0.00000019 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000019 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28446 -0.00169 -0.00907 0.00003 -0.00904 3.27542 R2 3.24881 -0.00040 -0.00224 0.00000 -0.00223 3.24657 R3 2.56073 -0.00029 -0.00087 0.00001 -0.00086 2.55987 R4 2.54190 -0.00010 -0.00044 0.00000 -0.00043 2.54147 R5 2.65688 -0.00043 -0.00281 0.00000 -0.00282 2.65406 R6 1.84600 -0.00206 -0.00490 0.00001 -0.00489 1.84110 R7 2.56044 -0.00186 -0.00486 -0.00001 -0.00487 2.55557 R8 2.54041 -0.00016 -0.00029 0.00002 -0.00027 2.54015 R9 2.73063 0.00093 0.00505 -0.00005 0.00500 2.73563 R10 2.49533 -0.00058 -0.00079 -0.00001 -0.00080 2.49453 R11 2.56905 -0.00011 -0.00008 -0.00001 -0.00008 2.56896 R12 2.49646 0.00022 0.00084 0.00000 0.00085 2.49730 R13 2.45608 0.00246 0.00614 0.00001 0.00615 2.46223 R14 2.60799 -0.00046 -0.00083 0.00002 -0.00082 2.60717 R15 2.19434 -0.00299 -0.00252 0.00000 -0.00252 2.19182 R16 2.04322 -0.00029 -0.00073 0.00000 -0.00074 2.04248 R17 2.03904 0.00105 0.00277 0.00001 0.00278 2.04182 R18 2.93275 0.00155 0.00304 0.00000 0.00304 2.93579 R19 2.05987 0.00013 0.00062 -0.00001 0.00062 2.06049 R20 2.05837 0.00116 0.00202 0.00001 0.00203 2.06040 R21 2.95000 0.00106 0.00522 -0.00002 0.00520 2.95521 R22 2.89164 -0.00293 -0.00750 0.00004 -0.00746 2.88418 R23 2.90310 0.00012 -0.00140 -0.00001 -0.00141 2.90169 R24 2.85275 -0.00212 -0.00592 0.00004 -0.00588 2.84687 R25 2.06050 0.00094 0.00330 -0.00001 0.00329 2.06379 R26 2.06679 -0.00097 -0.00315 0.00002 -0.00313 2.06366 R27 2.06136 0.00086 0.00288 -0.00001 0.00287 2.06423 R28 2.06343 0.00018 0.00068 -0.00002 0.00066 2.06409 R29 2.58278 -0.00078 -0.00143 -0.00002 -0.00145 2.58133 R30 2.04208 -0.00059 -0.00160 -0.00001 -0.00160 2.04048 R31 2.78635 -0.00055 0.00039 -0.00002 0.00037 2.78672 R32 2.70232 0.00385 0.01026 0.00002 0.01028 2.71261 R33 2.64909 -0.00145 -0.00300 -0.00001 -0.00301 2.64607 R34 2.64759 -0.00109 -0.00224 -0.00002 -0.00225 2.64534 R35 2.61749 0.00052 0.00091 0.00002 0.00094 2.61843 R36 2.04789 0.00057 0.00132 -0.00001 0.00132 2.04921 R37 2.64504 0.00038 -0.00001 0.00000 -0.00001 2.64503 R38 2.04719 0.00036 0.00101 -0.00001 0.00100 2.04820 R39 2.64356 0.00040 0.00043 0.00001 0.00045 2.64401 R40 2.61772 0.00074 0.00167 0.00002 0.00169 2.61940 R41 2.04842 0.00002 0.00001 0.00000 0.00000 2.04842 R42 2.04616 0.00067 0.00149 0.00000 0.00149 2.04765 R43 2.63128 0.00056 0.00252 0.00000 0.00252 2.63380 R44 2.63654 0.00042 -0.00059 0.00001 -0.00058 2.63596 R45 2.61910 -0.00048 -0.00125 0.00000 -0.00125 2.61785 R46 2.04388 0.00033 0.00011 0.00000 0.00011 2.04399 R47 2.61595 0.00039 0.00123 0.00000 0.00122 2.61717 R48 2.62808 0.00002 -0.00061 0.00000 -0.00061 2.62747 R49 2.04669 0.00004 0.00018 0.00000 0.00018 2.04688 R50 2.61428 0.00050 0.00168 0.00000 0.00168 2.61597 R51 2.04751 -0.00006 -0.00021 0.00000 -0.00021 2.04730 A1 1.56177 0.00012 0.00155 0.00001 0.00157 1.56334 A2 1.84893 0.00338 0.01171 -0.00003 0.01167 1.86060 A3 1.91143 0.00031 0.00136 0.00001 0.00137 1.91280 A4 2.11036 0.00022 0.00262 -0.00002 0.00259 2.11295 A5 2.25536 -0.00049 0.00018 0.00002 0.00020 2.25555 A6 1.78863 -0.00007 -0.00025 -0.00001 -0.00026 1.78837 A7 1.78768 -0.00097 -0.00197 0.00000 -0.00196 1.78572 A8 1.96083 -0.00094 -0.00317 0.00000 -0.00316 1.95767 A9 2.00773 0.00063 0.00121 0.00001 0.00122 2.00894 A10 2.12004 0.00005 0.00272 -0.00003 0.00269 2.12274 A11 2.15531 -0.00066 -0.00385 0.00002 -0.00383 2.15148 A12 1.92922 0.00011 -0.00028 -0.00001 -0.00029 1.92892 A13 2.15203 -0.00106 -0.00766 0.00001 -0.00765 2.14438 A14 2.20184 0.00094 0.00802 0.00000 0.00802 2.20986 A15 1.95025 0.00183 0.00425 0.00000 0.00425 1.95449 A16 1.91781 -0.00191 -0.01716 0.00003 -0.01713 1.90068 A17 1.85878 -0.00016 0.00150 0.00002 0.00152 1.86029 A18 1.93407 -0.00017 -0.00274 0.00000 -0.00274 1.93133 A19 1.91298 -0.00022 0.00489 0.00000 0.00489 1.91787 A20 1.88744 0.00060 0.00966 -0.00005 0.00961 1.89704 A21 1.90605 0.00185 0.00748 0.00000 0.00749 1.91354 A22 1.92982 -0.00006 -0.00037 0.00001 -0.00035 1.92946 A23 1.88093 -0.00234 -0.01129 -0.00002 -0.01131 1.86962 A24 1.91377 -0.00107 0.00124 -0.00002 0.00121 1.91499 A25 1.90926 -0.00012 -0.00117 -0.00001 -0.00118 1.90808 A26 1.92359 0.00174 0.00395 0.00004 0.00399 1.92757 A27 1.94213 0.00049 0.00199 0.00003 0.00202 1.94415 A28 1.93546 -0.00189 -0.00883 -0.00002 -0.00885 1.92661 A29 1.88450 0.00064 0.00040 -0.00004 0.00036 1.88486 A30 1.90918 0.00121 0.00566 -0.00001 0.00565 1.91482 A31 1.90242 -0.00042 -0.00019 0.00003 -0.00016 1.90226 A32 1.88898 -0.00004 0.00096 0.00001 0.00098 1.88996 A33 1.91600 0.00065 0.00685 -0.00001 0.00684 1.92284 A34 1.92848 -0.00021 -0.00317 0.00000 -0.00317 1.92531 A35 1.92975 -0.00001 -0.00098 -0.00006 -0.00104 1.92871 A36 1.90151 -0.00030 -0.00284 0.00003 -0.00280 1.89870 A37 1.89405 -0.00008 0.00262 0.00001 0.00264 1.89668 A38 1.89339 -0.00006 -0.00257 0.00003 -0.00254 1.89086 A39 1.98371 0.00016 0.00106 -0.00002 0.00104 1.98475 A40 2.14622 0.00003 0.00016 0.00001 0.00017 2.14640 A41 2.15322 -0.00019 -0.00129 0.00001 -0.00127 2.15194 A42 1.92635 0.00030 -0.00039 -0.00001 -0.00040 1.92595 A43 2.11124 -0.00026 -0.00151 0.00000 -0.00150 2.10974 A44 2.24497 -0.00002 0.00232 0.00000 0.00232 2.24729 A45 1.99210 0.00036 0.00084 0.00001 0.00085 1.99296 A46 2.08439 -0.00089 -0.00263 -0.00002 -0.00266 2.08173 A47 2.20654 0.00052 0.00190 0.00001 0.00191 2.20845 A48 2.11361 0.00016 -0.00024 0.00001 -0.00024 2.11337 A49 2.09236 -0.00097 -0.00193 -0.00001 -0.00193 2.09042 A50 2.07691 0.00082 0.00248 0.00000 0.00247 2.07939 A51 2.10844 -0.00042 -0.00213 0.00001 -0.00212 2.10632 A52 2.10281 -0.00038 -0.00252 -0.00002 -0.00255 2.10026 A53 2.07168 0.00080 0.00477 0.00001 0.00478 2.07646 A54 2.08682 0.00032 0.00112 0.00000 0.00112 2.08794 A55 2.09921 -0.00013 0.00000 0.00002 0.00003 2.09924 A56 2.09715 -0.00019 -0.00116 -0.00002 -0.00118 2.09597 A57 2.09261 0.00019 -0.00076 0.00001 -0.00076 2.09185 A58 2.09232 0.00023 0.00054 0.00001 0.00055 2.09287 A59 2.09823 -0.00042 0.00024 -0.00002 0.00022 2.09846 A60 2.08988 -0.00035 -0.00199 0.00001 -0.00198 2.08789 A61 2.09407 0.00025 0.00165 -0.00002 0.00162 2.09569 A62 2.09922 0.00010 0.00036 0.00001 0.00037 2.09960 A63 2.10589 0.00007 0.00044 0.00000 0.00044 2.10633 A64 2.08644 -0.00033 -0.00118 -0.00001 -0.00120 2.08525 A65 2.09013 0.00030 0.00145 0.00001 0.00146 2.09159 A66 2.10588 -0.00325 -0.00664 -0.00001 -0.00665 2.09923 A67 2.13329 0.00289 0.00646 0.00001 0.00648 2.13977 A68 2.04336 0.00036 0.00042 0.00000 0.00041 2.04377 A69 2.09195 0.00019 0.00108 0.00001 0.00109 2.09304 A70 2.08632 0.00023 0.00252 -0.00002 0.00249 2.08882 A71 2.10487 -0.00042 -0.00357 0.00001 -0.00355 2.10132 A72 2.06764 0.00024 0.00127 0.00000 0.00127 2.06891 A73 2.07546 0.00019 0.00057 0.00001 0.00058 2.07604 A74 2.14008 -0.00042 -0.00184 -0.00001 -0.00184 2.13824 A75 2.06071 0.00043 0.00130 0.00001 0.00131 2.06202 A76 2.10063 0.00004 0.00192 -0.00002 0.00189 2.10252 A77 2.12177 -0.00047 -0.00314 0.00001 -0.00312 2.11864 A78 2.08105 0.00015 0.00058 0.00000 0.00057 2.08163 A79 2.12440 -0.00076 -0.00612 0.00002 -0.00610 2.11830 A80 2.07773 0.00061 0.00554 -0.00001 0.00553 2.08326 A81 2.07986 0.00154 0.00391 0.00000 0.00391 2.08377 A82 2.05379 -0.00081 -0.00210 0.00000 -0.00209 2.05170 A83 2.14916 -0.00071 -0.00149 0.00000 -0.00149 2.14767 A84 3.14195 -0.00004 -0.00045 0.00007 -0.00038 3.14156 A85 3.15087 -0.00049 -0.00897 -0.00014 -0.00911 3.14175 D1 -0.00168 -0.00016 0.00193 0.00003 0.00196 0.00028 D2 -3.13494 -0.00034 -0.02063 0.00007 -0.02056 3.12769 D3 0.00354 0.00034 0.00453 -0.00003 0.00450 0.00804 D4 -3.10292 -0.00009 -0.01017 0.00004 -0.01012 -3.11305 D5 1.26158 0.00045 0.00277 -0.00001 0.00275 1.26433 D6 -0.84571 0.00062 -0.00339 0.00001 -0.00338 -0.84909 D7 -2.94914 0.00000 -0.00099 -0.00003 -0.00102 -2.95016 D8 0.01008 -0.00003 -0.00500 -0.00003 -0.00503 0.00505 D9 3.04424 0.00027 0.04242 0.00004 0.04246 3.08670 D10 -0.00401 -0.00056 -0.00208 0.00007 -0.00201 -0.00602 D11 -3.13110 -0.00012 -0.00905 0.00005 -0.00900 -3.14010 D12 -3.02658 -0.00095 -0.05473 0.00000 -0.05473 -3.08131 D13 0.12951 -0.00051 -0.06170 -0.00001 -0.06172 0.06779 D14 -1.55363 -0.00070 -0.02905 -0.00020 -0.02924 -1.58287 D15 2.57518 -0.00039 -0.01630 -0.00022 -0.01651 2.55867 D16 0.53487 -0.00003 -0.01969 -0.00019 -0.01988 0.51499 D17 1.45714 -0.00027 0.02877 -0.00012 0.02865 1.48579 D18 -0.69724 0.00004 0.04152 -0.00014 0.04138 -0.65586 D19 -2.73755 0.00040 0.03813 -0.00011 0.03802 -2.69953 D20 -0.01330 0.00061 0.01068 -0.00002 0.01065 -0.00264 D21 -3.13980 -0.00067 -0.01139 0.00001 -0.01139 3.13200 D22 0.01108 -0.00094 -0.01193 0.00006 -0.01187 -0.00080 D23 3.13723 0.00038 0.01061 0.00003 0.01064 -3.13531 D24 -0.00381 0.00086 0.00794 -0.00007 0.00786 0.00405 D25 3.12277 0.00038 0.01507 -0.00006 0.01501 3.13778 D26 -0.00069 -0.00007 -0.00784 -0.00002 -0.00786 -0.00854 D27 3.13254 0.00012 0.01481 -0.00006 0.01475 -3.13590 D28 0.00356 0.00035 0.01159 -0.00001 0.01159 0.01515 D29 3.12738 0.00036 0.01951 -0.00003 0.01947 -3.13633 D30 0.92813 0.00006 0.02450 -0.00002 0.02449 0.95262 D31 3.04519 0.00048 0.02958 -0.00001 0.02957 3.07476 D32 -1.12660 0.00188 0.03450 0.00001 0.03451 -1.09209 D33 3.07328 -0.00123 0.00346 0.00002 0.00348 3.07676 D34 -1.09285 -0.00081 0.00854 0.00003 0.00857 -1.08428 D35 1.01855 0.00059 0.01345 0.00005 0.01350 1.03205 D36 -1.12814 -0.00073 0.01685 -0.00004 0.01681 -1.11133 D37 0.98892 -0.00031 0.02193 -0.00003 0.02190 1.01081 D38 3.10032 0.00109 0.02684 -0.00001 0.02683 3.12715 D39 -1.06431 0.00135 0.02201 -0.00001 0.02201 -1.04230 D40 1.06504 0.00191 0.02445 -0.00002 0.02443 1.08947 D41 3.13181 0.00116 0.02081 -0.00004 0.02077 -3.13060 D42 3.11619 -0.00022 0.01213 0.00000 0.01212 3.12831 D43 -1.03764 0.00034 0.01456 -0.00001 0.01455 -1.02309 D44 1.02912 -0.00041 0.01092 -0.00003 0.01089 1.04001 D45 1.01347 -0.00049 0.01028 0.00000 0.01028 1.02375 D46 -3.14036 0.00007 0.01272 -0.00001 0.01271 -3.12766 D47 -1.07360 -0.00068 0.00908 -0.00003 0.00905 -1.06455 D48 -0.04784 -0.00010 0.01904 0.00004 0.01908 -0.02876 D49 3.13369 -0.00024 0.01099 0.00008 0.01108 -3.13842 D50 2.02257 0.00070 0.02087 0.00003 0.02090 2.04347 D51 -1.07908 0.00056 0.01282 0.00007 0.01289 -1.06619 D52 -2.15518 0.00039 0.02414 0.00002 0.02415 -2.13103 D53 1.02635 0.00026 0.01609 0.00006 0.01615 1.04250 D54 0.99712 -0.00055 0.00992 -0.00023 0.00969 1.00681 D55 3.09474 -0.00064 0.00877 -0.00020 0.00857 3.10331 D56 -1.09206 -0.00086 0.00289 -0.00020 0.00269 -1.08937 D57 -1.14741 0.00068 0.01586 -0.00022 0.01564 -1.13177 D58 0.95021 0.00059 0.01471 -0.00018 0.01452 0.96474 D59 3.04660 0.00037 0.00883 -0.00019 0.00864 3.05525 D60 3.07349 0.00027 0.01151 -0.00025 0.01126 3.08476 D61 -1.11207 0.00018 0.01036 -0.00021 0.01015 -1.10192 D62 0.98432 -0.00004 0.00448 -0.00022 0.00426 0.98859 D63 2.32855 0.00022 0.04114 -0.00009 0.04106 2.36960 D64 -0.80391 0.00002 0.01642 -0.00004 0.01638 -0.78753 D65 -1.80615 0.00040 0.04160 -0.00008 0.04152 -1.76463 D66 1.34457 0.00019 0.01687 -0.00003 0.01684 1.36142 D67 0.26450 0.00056 0.04516 -0.00004 0.04513 0.30963 D68 -2.86796 0.00036 0.02044 0.00001 0.02045 -2.84751 D69 -0.00474 -0.00046 -0.00992 0.00003 -0.00990 -0.01463 D70 -3.12709 -0.00045 -0.01846 0.00006 -0.01840 3.13769 D71 3.09830 0.00001 0.00615 -0.00005 0.00610 3.10439 D72 -0.02406 0.00002 -0.00239 -0.00002 -0.00241 -0.02647 D73 2.82811 -0.00019 0.00385 0.00019 0.00404 2.83215 D74 -0.34036 0.00049 0.03294 0.00021 0.03316 -0.30720 D75 -0.33364 -0.00018 0.01281 0.00016 0.01298 -0.32066 D76 2.78108 0.00049 0.04191 0.00018 0.04209 2.82317 D77 3.11232 0.00035 0.02027 -0.00002 0.02025 3.13257 D78 -0.05399 0.00051 0.02645 0.00004 0.02649 -0.02750 D79 -0.00263 -0.00029 -0.00857 -0.00004 -0.00861 -0.01125 D80 3.11424 -0.00014 -0.00240 0.00002 -0.00238 3.11187 D81 -3.09761 -0.00089 -0.03862 -0.00003 -0.03865 -3.13626 D82 0.00303 0.00009 -0.00418 0.00001 -0.00417 -0.00114 D83 0.01767 -0.00023 -0.01014 -0.00001 -0.01015 0.00752 D84 3.11831 0.00074 0.02431 0.00003 0.02433 -3.14054 D85 -0.01272 0.00056 0.02000 0.00006 0.02006 0.00734 D86 3.13308 0.00011 0.00613 0.00003 0.00615 3.13923 D87 -3.13003 0.00042 0.01401 0.00000 0.01401 -3.11602 D88 0.01577 -0.00003 0.00013 -0.00003 0.00010 0.01587 D89 -3.12125 -0.00059 -0.02396 -0.00007 -0.02403 3.13791 D90 0.01339 -0.00032 -0.01299 -0.00003 -0.01302 0.00037 D91 0.01613 -0.00014 -0.01010 -0.00004 -0.01014 0.00599 D92 -3.13241 0.00013 0.00086 0.00000 0.00087 -3.13154 D93 3.13606 0.00007 0.00554 0.00002 0.00555 -3.14157 D94 0.00085 0.00001 0.00233 0.00000 0.00233 0.00317 D95 0.00142 -0.00020 -0.00543 -0.00002 -0.00545 -0.00404 D96 -3.13380 -0.00026 -0.00864 -0.00004 -0.00868 3.14071 D97 -0.01706 0.00048 0.01705 0.00004 0.01709 0.00003 D98 -3.11762 -0.00048 -0.01746 0.00000 -0.01745 -3.13507 D99 3.11813 0.00054 0.02027 0.00006 0.02033 3.13847 D100 0.01758 -0.00042 -0.01423 0.00002 -0.01421 0.00337 D101 -3.11126 -0.00004 0.00161 0.00003 0.00163 -3.10963 D102 0.02060 0.00010 0.00660 0.00002 0.00662 0.02722 D103 -0.00761 0.00015 0.00937 -0.00001 0.00936 0.00175 D104 3.12425 0.00029 0.01436 -0.00002 0.01434 3.13859 D105 -0.00256 -0.00058 -0.01959 0.00004 -0.01955 -0.02211 D106 3.10881 0.00002 -0.00010 -0.00002 -0.00012 3.10870 D107 -3.10557 -0.00062 -0.02723 0.00008 -0.02716 -3.13272 D108 0.00581 -0.00003 -0.00774 0.00002 -0.00772 -0.00191 D109 3.13952 0.00002 -0.00035 -0.00003 -0.00037 3.13914 D110 0.00103 -0.00006 -0.00146 0.00000 -0.00146 -0.00043 D111 0.00777 -0.00012 -0.00541 -0.00002 -0.00543 0.00234 D112 -3.13072 -0.00021 -0.00653 0.00001 -0.00651 -3.13723 D113 -3.13080 -0.00023 -0.00962 0.00003 -0.00960 -3.14040 D114 -0.00230 0.00007 0.00293 0.00000 0.00293 0.00063 D115 0.00767 -0.00015 -0.00850 0.00000 -0.00851 -0.00083 D116 3.13617 0.00016 0.00405 -0.00003 0.00402 3.14019 D117 -0.00939 0.00026 0.01008 0.00001 0.01010 0.00070 D118 3.12940 0.00029 0.01176 -0.00003 0.01172 3.14113 D119 -3.13773 -0.00005 -0.00263 0.00004 -0.00259 -3.14032 D120 0.00107 -0.00002 -0.00095 -0.00001 -0.00096 0.00011 D121 3.11460 0.00044 0.01716 -0.00008 0.01708 3.13169 D122 0.00281 -0.00018 -0.00209 -0.00002 -0.00211 0.00069 D123 -0.02427 0.00041 0.01554 -0.00003 0.01551 -0.00876 D124 -3.13607 -0.00021 -0.00371 0.00002 -0.00369 -3.13976 Item Value Threshold Converged? Maximum Force 0.003853 0.000002 NO RMS Force 0.000827 0.000001 NO Maximum Displacement 0.346473 0.000006 NO RMS Displacement 0.064432 0.000004 NO Predicted change in Energy=-5.952498D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992906 7.927821 6.677357 2 9 0 -2.006926 10.812509 2.835572 3 9 0 2.412151 9.469332 -0.000047 4 8 0 1.072917 8.393404 4.471206 5 7 0 1.117157 11.169639 5.084424 6 7 0 2.151527 10.906619 5.914936 7 7 0 2.699666 12.550681 4.462386 8 7 0 -0.511434 7.358162 6.486241 9 7 0 3.790069 4.281976 11.978380 10 6 0 3.071334 11.759331 5.503393 11 6 0 1.464096 12.145153 4.227194 12 6 0 -0.104970 10.396113 5.145268 13 6 0 -0.064551 9.168985 4.193405 14 6 0 -1.365270 8.319435 4.372152 15 6 0 -1.373891 7.104211 3.433565 16 6 0 -1.499431 7.859318 5.800381 17 6 0 -2.209234 7.235851 8.040664 18 6 0 -0.890962 7.007182 7.765391 19 6 0 2.997981 4.744221 11.268309 20 6 0 0.109681 6.429012 8.681400 21 6 0 -0.108375 6.398376 10.064219 22 6 0 0.832861 5.843466 10.916319 23 6 0 2.017580 5.316141 10.389537 24 6 0 2.251337 5.349043 9.010446 25 6 0 1.300608 5.902724 8.167294 26 6 0 0.062447 9.652347 2.751308 27 6 0 1.187983 9.325369 1.997127 28 6 0 1.313347 9.799599 0.701572 29 6 0 0.353100 10.600252 0.105789 30 6 0 -0.775457 10.932622 0.846795 31 6 0 -0.899204 10.457788 2.141218 32 1 0 4.042325 11.816706 5.974655 33 1 0 0.794733 12.524476 3.468571 34 1 0 0.904581 7.946532 5.320424 35 1 0 -2.219832 8.957076 4.135849 36 1 0 -2.757720 7.022286 8.945909 37 1 0 -1.011575 6.825417 10.485854 38 1 0 0.658294 5.825192 11.985871 39 1 0 3.170095 4.940665 8.605326 40 1 0 1.475412 5.924510 7.098141 41 1 0 1.961236 8.705304 2.430180 42 1 0 0.485698 10.953806 -0.909423 43 1 0 -1.558719 11.555973 0.432483 44 1 0 -0.946304 11.045124 4.900651 45 1 0 -0.210425 10.061424 6.177574 46 1 0 -0.494597 6.482400 3.614540 47 1 0 -2.270410 6.502780 3.600147 48 1 0 -1.365386 7.426651 2.390008 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.904375 0.000000 3 F 8.728038 5.419696 0.000000 4 O 4.649171 4.244148 4.789914 0.000000 5 N 5.471694 3.865846 5.515424 2.843497 0.000000 6 N 5.993306 5.175332 6.092679 3.092573 1.352350 7 N 7.660439 5.274445 5.430533 4.464230 2.190559 8 N 2.553183 5.243700 7.421343 2.764464 4.375471 9 N 9.348892 12.642940 13.125930 8.980224 10.104998 10 C 7.268678 5.813988 5.997205 4.048277 2.083766 11 C 6.607122 3.969955 5.091993 3.779971 1.344187 12 C 4.096332 3.020847 5.802508 2.419219 1.447632 13 C 4.035563 2.884042 4.879478 1.404468 2.488567 14 C 2.848953 2.998036 5.891291 2.441319 3.846224 15 C 3.717759 3.809174 5.631839 2.953910 5.045628 16 C 1.733277 4.215327 7.178969 2.944305 4.279878 17 C 1.718013 6.318733 9.539323 4.985326 5.939605 18 C 2.539599 6.326847 8.790607 4.078000 5.342861 19 C 8.191635 11.531880 12.232977 7.951291 9.113942 20 C 3.986059 7.607153 9.482217 4.744723 6.035461 21 C 4.704312 8.680000 10.820041 6.054535 7.004658 22 C 6.078637 9.902234 11.610689 6.935365 7.903160 23 C 6.760631 10.171976 11.195899 6.737105 7.951001 24 C 6.292495 9.279619 9.909169 5.591199 7.111916 25 C 4.975459 7.966996 8.981185 4.462779 6.105582 26 C 5.265267 2.373895 3.622784 2.358821 2.976242 27 C 6.429427 3.622433 2.346917 2.646292 3.596909 28 C 7.599828 4.074819 1.344886 4.030549 4.596182 29 C 7.843671 3.614761 2.351568 4.944207 5.069004 30 C 6.923971 2.342259 3.608213 4.795880 4.647113 31 C 5.600079 1.354622 4.065358 3.685076 3.637981 32 H 8.069182 6.888808 6.623042 4.774593 3.125350 33 H 6.765483 3.343772 4.897066 4.260096 2.133196 34 H 4.126988 4.781756 5.735774 0.974271 3.238720 35 H 2.848908 2.275671 6.230835 3.357437 4.114696 36 H 2.453901 7.229502 10.618179 6.047868 6.864857 37 H 4.432337 8.684148 11.343117 6.555889 7.251151 38 H 6.777362 10.756612 12.649823 7.952221 8.740918 39 H 7.114967 9.724719 9.753756 5.780183 7.443885 40 H 4.914894 7.361297 7.989213 3.627427 5.629811 41 H 6.571646 4.511204 2.587096 2.247705 3.718928 42 H 8.877866 4.500903 2.596507 5.987625 6.030881 43 H 7.363344 2.555087 4.506547 5.765296 5.380532 44 H 4.130720 2.333147 6.146477 3.360550 2.075367 45 H 3.541786 3.867883 6.737320 2.709418 2.045871 46 H 4.208521 4.652287 5.516900 2.615896 5.169963 47 H 3.467271 4.384947 6.609706 3.938405 5.954684 48 H 4.613173 3.474786 4.914743 3.348330 5.237638 6 7 8 9 10 6 N 0.000000 7 N 2.261260 0.000000 8 N 4.473175 6.431905 0.000000 9 N 9.128859 11.227227 7.624266 0.000000 10 C 1.320049 1.359436 5.759558 9.917301 0.000000 11 C 2.203407 1.321515 5.649893 11.283642 2.088243 12 C 2.438193 3.602011 3.345529 9.962199 3.474986 13 C 3.300613 4.375971 2.955652 9.967285 4.273142 14 C 4.630504 5.868160 2.474359 10.036598 5.726783 15 C 5.748398 6.878691 3.182319 10.375228 6.761239 16 C 4.756960 6.436734 1.302958 8.885036 6.015829 17 C 6.083543 8.071480 2.305150 7.760323 7.401622 18 C 5.280770 7.384635 1.379657 6.862075 6.587818 19 C 8.206720 10.361004 6.482041 1.159859 9.080276 20 C 5.645478 7.872924 2.463296 5.387494 6.876294 21 C 6.530541 8.781600 3.726335 4.831255 7.723440 22 C 7.237972 9.493416 4.871039 3.508747 8.325142 23 C 7.161944 9.377362 5.079516 2.595310 8.154722 24 C 6.362295 8.529328 4.247478 3.509268 7.352796 25 C 5.553030 7.738155 2.868403 4.832041 6.673206 26 C 3.993244 4.275869 4.420673 11.308179 4.589853 27 C 4.333358 4.331897 5.187491 11.481814 4.665306 28 C 5.395109 4.861487 6.538565 12.796277 5.476180 29 C 6.088874 5.318881 7.208935 13.881347 6.153567 30 C 5.852688 5.269449 6.682052 13.747265 6.096323 31 C 4.873331 4.766539 5.351380 12.525960 5.363152 32 H 2.099272 2.151373 6.393516 9.637453 1.080834 33 H 3.231571 2.148750 6.123986 12.219971 3.147834 34 H 3.266563 5.015651 1.926242 8.129168 4.389275 35 H 5.106334 6.100991 3.316549 10.930726 6.141600 36 H 6.955253 8.969292 3.347922 7.718725 8.262468 37 H 6.895992 9.101325 4.065816 5.634937 8.114097 38 H 8.056482 10.295739 5.827881 3.491359 9.113688 39 H 6.623314 8.677419 4.887583 3.492239 7.491725 40 H 5.165125 7.235478 2.525338 5.645555 6.255823 41 H 4.126199 4.411583 4.937663 10.680757 4.472587 42 H 7.024890 6.025612 8.283645 14.883805 6.961220 43 H 6.651682 5.946715 7.440861 14.657022 6.869707 44 H 3.262593 3.968864 4.036942 10.875093 4.124901 45 H 2.522330 4.196058 2.737427 9.113469 3.755975 46 H 5.645131 6.909862 3.002318 9.651635 6.643014 47 H 6.656243 7.875419 3.486433 10.576207 7.732264 48 H 6.074864 6.861129 4.184860 11.331574 6.939003 11 12 13 14 15 11 C 0.000000 12 C 2.522692 0.000000 13 C 3.345965 1.553551 0.000000 14 C 4.760509 2.549246 1.563827 0.000000 15 C 5.839102 3.921314 2.560277 1.535510 0.000000 16 C 5.442958 2.968000 2.521206 1.506501 2.487522 17 C 7.220606 4.774777 4.810205 3.917194 4.684068 18 C 6.668124 4.355189 4.256222 3.668929 4.359742 19 C 10.329759 8.891784 8.888864 8.909383 9.277178 20 C 7.372155 5.318664 5.261170 4.931409 5.495148 21 C 8.340802 6.338611 6.491892 6.137579 6.787143 22 C 9.211629 7.410205 7.553939 7.334052 7.902584 23 C 9.215000 7.603531 7.587604 7.528105 7.942595 24 C 8.347835 6.779726 6.569564 6.589146 6.879280 25 C 7.383701 5.594536 5.322021 5.229770 5.568187 26 C 3.218220 2.512422 1.526241 2.538142 3.003588 27 C 3.605637 3.567775 2.533167 3.629291 3.682404 28 C 4.237258 4.702541 3.806465 4.779020 4.685099 29 C 4.539495 5.064372 4.351042 5.133886 5.126295 30 C 4.232366 4.383408 3.849104 4.427728 4.658995 31 C 3.575427 3.107882 2.563031 3.125194 3.625185 32 H 3.131894 4.461617 5.200933 6.636339 7.615782 33 H 1.080482 2.854945 3.538796 4.812945 5.838102 34 H 4.374544 2.655244 1.924521 2.488072 3.075903 35 H 4.872731 2.749981 2.166438 1.092109 2.154514 36 H 8.144554 5.732770 5.869222 4.953863 5.683980 37 H 8.579007 6.487962 6.781156 6.303533 7.067091 38 H 10.039338 8.262550 8.510346 8.263460 8.882995 39 H 8.601344 7.242925 6.914237 7.064374 7.216360 40 H 6.851194 5.128991 4.619046 4.608270 4.789503 41 H 3.912667 3.807853 2.725394 3.871149 3.833191 42 H 5.362966 6.108944 5.433895 6.185550 6.094178 43 H 4.887164 5.066459 4.698382 5.102313 5.372043 44 H 2.733795 1.090365 2.190339 2.807886 4.226816 45 H 3.309068 1.090317 2.180517 2.761836 4.198613 46 H 6.023171 4.220437 2.781683 2.169504 1.092043 47 H 6.795300 4.715355 3.510900 2.171522 1.092344 48 H 5.800473 4.242383 2.824914 2.173928 1.092269 16 17 18 19 20 16 C 0.000000 17 C 2.431337 0.000000 18 C 2.226574 1.365981 0.000000 19 C 7.734907 6.613698 5.702220 0.000000 20 C 3.596566 2.537499 1.474667 4.227635 0.000000 21 C 4.716959 3.034756 2.503537 3.719612 1.400242 22 C 5.972944 4.411629 3.775467 2.453565 2.420891 23 C 6.316445 5.202735 4.266777 1.435451 2.792184 24 C 5.538435 4.939354 3.764789 2.453820 2.421011 25 C 4.155810 3.756627 2.486832 3.720148 1.399853 26 C 3.866686 6.243178 5.748644 10.258966 6.749675 27 C 4.882238 7.240960 6.555064 10.498468 7.364178 28 C 6.137936 8.534849 7.909115 11.834305 8.745703 29 C 6.585817 8.991496 8.551453 12.879844 9.539372 30 C 5.874296 8.214231 7.955463 12.694215 9.080034 31 C 4.527891 6.848395 6.598338 11.451493 7.747443 32 H 6.811927 8.020886 7.118678 8.895700 7.198570 33 H 5.697739 7.609035 7.193383 11.234883 8.049694 34 H 2.453007 4.195309 3.175566 7.072090 3.772385 35 H 2.120075 4.267354 4.329152 9.790083 5.699103 36 H 3.489736 1.079775 2.208763 6.611446 2.940056 37 H 4.822925 2.753506 2.729195 4.584774 2.161112 38 H 6.859573 5.077138 4.648629 2.675356 3.403690 39 H 6.179865 5.875705 4.633376 2.675760 3.403983 40 H 3.778538 4.023006 2.686471 4.593648 2.150918 41 H 4.904097 7.143504 6.283560 9.740511 6.905615 42 H 7.651017 10.059319 9.629301 13.898478 10.611269 43 H 6.517907 8.773315 8.654995 13.585972 9.854640 44 H 3.356312 5.095610 4.951240 9.788046 6.059510 45 H 2.579357 3.930675 3.508944 8.030075 4.423351 46 H 2.771912 4.806064 4.202627 8.590667 5.103046 47 H 2.697338 4.501036 4.416622 9.468325 5.611542 48 H 3.440322 5.716503 5.412557 10.249812 6.538557 21 22 23 24 25 21 C 0.000000 22 C 1.385614 0.000000 23 C 2.407644 1.399689 0.000000 24 C 2.789226 2.426701 1.399149 0.000000 25 C 2.414380 2.789164 2.407591 1.386129 0.000000 26 C 8.006009 9.042595 8.998209 7.904839 6.702658 27 C 8.679044 9.581322 9.337809 8.131945 7.056780 28 C 10.062245 10.964620 10.698318 9.472310 8.421567 29 C 10.818460 11.820522 11.681088 10.510539 9.378295 30 C 10.293945 11.396557 11.419713 10.343260 9.121383 31 C 8.937460 10.064512 10.147853 9.122032 7.867742 32 H 7.956831 8.390489 8.114685 7.365754 6.877489 33 H 9.046949 10.005314 10.067533 9.182642 8.135202 34 H 5.091803 5.978467 5.818387 4.709242 3.526848 35 H 6.793436 8.061531 8.385743 7.534650 6.162395 36 H 2.942603 4.261972 5.272427 5.281530 4.281318 37 H 1.084393 2.133418 3.385701 3.873384 3.401951 38 H 2.146874 1.083859 2.157562 3.408469 3.872998 39 H 3.873198 3.408577 2.157008 1.083980 2.147653 40 H 3.395667 3.872715 3.390774 2.142459 1.083568 41 H 8.239161 9.026511 8.651067 7.392465 6.419140 42 H 11.896457 12.887368 12.719922 11.529729 10.419419 43 H 11.021554 12.176338 12.282848 11.252731 9.998114 44 H 6.996916 8.149291 8.469577 7.717556 6.493370 45 H 5.341755 6.429255 6.724756 6.024281 4.851494 46 H 6.461780 7.448917 7.319275 6.159583 4.928119 47 H 6.816856 7.974419 8.117314 7.144833 5.828470 48 H 7.844167 8.946326 8.938187 7.824790 6.542699 26 27 28 29 30 26 C 0.000000 27 C 1.393749 0.000000 28 C 2.405795 1.385306 0.000000 29 C 2.825204 2.428893 1.384947 0.000000 30 C 2.443022 2.785969 2.380742 1.390396 0.000000 31 C 1.394889 2.378968 2.720510 2.394063 1.384309 32 H 5.560022 5.493155 6.270681 7.038020 7.091373 33 H 3.049563 3.543174 3.917933 3.899485 3.445751 34 H 3.196773 3.609129 4.993470 5.876971 5.634946 35 H 2.758469 4.040170 4.998745 5.055828 4.099619 36 H 7.296824 8.316149 9.605006 10.031289 9.209546 37 H 8.304713 9.118459 10.487287 11.129127 10.480283 38 H 10.013956 10.597491 11.981670 12.807448 12.337768 39 H 8.131848 8.174514 9.461822 10.592852 10.567201 40 H 5.898152 6.137491 7.480553 8.486173 8.320272 41 H 2.146023 1.081635 2.146002 3.402899 3.867498 42 H 3.908182 3.404856 2.147674 1.083161 2.162235 43 H 3.410120 3.868861 3.377280 2.162218 1.083384 44 H 2.752650 3.992893 4.928450 4.987692 4.059014 45 H 3.461373 4.469167 5.690081 6.121640 5.430971 46 H 3.332271 3.678256 4.770518 5.476005 5.248216 47 H 4.010302 4.743118 5.666927 5.990211 5.425803 48 H 2.668889 3.206116 3.956931 4.271135 3.875739 31 32 33 34 35 31 C 0.000000 32 H 6.400047 0.000000 33 H 2.983703 4.162721 0.000000 34 H 4.434794 5.025107 4.939535 0.000000 35 H 2.823959 7.125538 4.717966 3.490899 0.000000 36 H 7.846054 8.834898 8.537871 5.235534 5.212429 37 H 9.101631 8.414617 9.218692 5.622296 6.806351 38 H 10.991085 9.136993 10.837132 6.999209 8.928335 39 H 9.422448 7.413579 9.462705 4.995835 8.072119 40 H 7.124640 6.524510 7.562847 2.752216 5.623741 41 H 3.367019 5.155099 4.126143 3.169506 4.522613 42 H 3.386798 7.796455 4.661473 6.930379 6.063133 43 H 2.135591 7.883866 3.961637 6.556515 4.572336 44 H 2.821640 5.160934 2.696395 3.633630 2.562565 45 H 4.113841 4.605222 3.796797 2.539826 3.070170 46 H 4.258884 7.389765 6.179835 2.647909 3.061408 47 H 4.432919 8.586426 6.758198 3.889003 2.512589 48 H 3.076851 7.833620 5.640677 3.743042 2.473912 36 37 38 39 40 36 H 0.000000 37 H 2.336496 0.000000 38 H 4.726897 2.457431 0.000000 39 H 6.291910 4.957322 4.303443 0.000000 40 H 4.747500 4.298061 4.956557 2.472147 0.000000 41 H 8.219235 8.790077 10.064986 7.332549 5.455154 42 H 11.095232 12.212197 13.878800 11.571270 9.507599 43 H 9.719586 11.124199 13.085786 11.529066 9.238524 44 H 5.985697 7.000334 8.945545 8.242195 6.075719 45 H 4.836192 5.447463 7.241316 6.598793 4.561090 46 H 5.816932 6.899267 8.475864 6.380820 4.040749 47 H 5.393007 7.007262 8.908243 7.555866 5.157668 48 H 6.714309 8.125847 9.936828 8.085845 5.700270 41 42 43 44 45 41 H 0.000000 42 H 4.287881 0.000000 43 H 4.950474 2.518523 0.000000 44 H 4.475687 5.984641 4.538782 0.000000 45 H 4.538516 7.176800 6.087499 1.771925 0.000000 46 H 3.517830 6.435890 6.082679 4.761993 4.411271 47 H 4.911900 6.909703 6.006277 4.906879 4.852898 48 H 3.564124 5.172386 4.573903 4.424060 4.756219 46 47 48 46 H 0.000000 47 H 1.775988 0.000000 48 H 1.774644 1.771170 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2319100 0.0729739 0.0655478 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.4804546049 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4379980891 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-13308.chk" B after Tr= 0.028048 -0.026254 0.037179 Rot= 0.999999 0.001173 0.000067 -0.000712 Ang= 0.16 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 5.88D-15 for 3673. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 1332 711. Iteration 1 A^-1*A deviation from unit magnitude is 5.88D-15 for 3673. Iteration 1 A^-1*A deviation from orthogonality is 2.28D-15 for 2929 902. Error on total polarization charges = 0.01037 SCF Done: E(RwB97XD) = -1794.99735036 A.U. after 11 cycles NFock= 11 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 0.000001115 0.000005979 -0.000002801 2 9 0.000001042 -0.000003859 -0.000001118 3 9 -0.000003949 -0.000000341 -0.000000782 4 8 -0.000003276 -0.000001636 0.000006499 5 7 0.000004362 0.000015168 0.000000124 6 7 0.000002313 -0.000001529 -0.000002134 7 7 -0.000003209 0.000006822 0.000004948 8 7 -0.000008626 0.000007235 -0.000003503 9 7 -0.000005426 -0.000006040 -0.000001782 10 6 0.000011371 -0.000006673 -0.000001213 11 6 0.000003935 -0.000010400 0.000000175 12 6 -0.000014300 -0.000006165 0.000002690 13 6 0.000004636 0.000007650 -0.000011236 14 6 0.000001216 -0.000003462 0.000014251 15 6 0.000007214 0.000006437 0.000002202 16 6 -0.000000621 0.000000897 0.000007887 17 6 -0.000006887 0.000000302 -0.000006087 18 6 0.000009302 -0.000000725 -0.000010941 19 6 0.000001634 0.000006805 -0.000010529 20 6 0.000003176 0.000000747 0.000004047 21 6 0.000004362 -0.000009506 0.000009880 22 6 -0.000002002 0.000004343 -0.000007667 23 6 -0.000001871 -0.000003648 -0.000001885 24 6 -0.000003075 -0.000001619 0.000000275 25 6 0.000011893 -0.000004860 0.000003289 26 6 -0.000006980 -0.000000654 0.000005277 27 6 -0.000002960 -0.000003628 0.000004513 28 6 -0.000000093 0.000001119 0.000001710 29 6 0.000000128 0.000000944 -0.000003202 30 6 0.000001390 0.000001822 0.000003809 31 6 0.000002764 -0.000001053 0.000007291 32 1 0.000005351 -0.000000161 -0.000002596 33 1 0.000004653 -0.000002981 0.000002297 34 1 0.000003700 -0.000002340 -0.000001597 35 1 -0.000006178 0.000000305 0.000000783 36 1 -0.000001402 0.000002488 0.000002901 37 1 -0.000000352 0.000001489 0.000004801 38 1 -0.000002648 0.000000260 0.000000880 39 1 -0.000001090 -0.000003498 -0.000004705 40 1 0.000001193 -0.000002873 -0.000000394 41 1 -0.000000363 -0.000000414 -0.000002504 42 1 -0.000003234 0.000001450 -0.000000561 43 1 -0.000000175 0.000002267 -0.000001210 44 1 0.000001248 0.000003060 -0.000002513 45 1 0.000005107 0.000000197 -0.000001111 46 1 -0.000009536 0.000002903 -0.000000786 47 1 -0.000002981 -0.000000724 -0.000001001 48 1 -0.000001869 -0.000001897 -0.000006670 ------------------------------------------------------------------- Cartesian Forces: Max 0.000015168 RMS 0.000004908 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000017203 RMS 0.000003744 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 43 42 45 44 46 47 48 DE= -5.96D-04 DEPred=-5.95D-04 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 2.16D-01 DXNew= 8.4090D-02 6.4921D-01 Trust test= 1.00D+00 RLast= 2.16D-01 DXMaxT set to 8.41D-02 ITU= 1 -1 0 0 0 0 0 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 0 0 ITU= -1 0 -1 0 0 0 -1 0 0 0 -1 0 0 0 0 0 0 -1 0 1 ITU= -1 1 1 1 0 -1 0 0 Eigenvalues --- 0.00000 0.00000 0.00005 0.00067 0.00115 Eigenvalues --- 0.00385 0.00690 0.00747 0.00931 0.01270 Eigenvalues --- 0.01666 0.01739 0.01806 0.01882 0.02002 Eigenvalues --- 0.02036 0.02097 0.02150 0.02170 0.02177 Eigenvalues --- 0.02204 0.02220 0.02227 0.02232 0.02243 Eigenvalues --- 0.02247 0.02259 0.02287 0.02325 0.02380 Eigenvalues --- 0.02445 0.02556 0.02913 0.03673 0.04326 Eigenvalues --- 0.04372 0.04565 0.04958 0.05045 0.05435 Eigenvalues --- 0.05587 0.05837 0.05893 0.06286 0.06713 Eigenvalues --- 0.07372 0.07573 0.08231 0.09297 0.10726 Eigenvalues --- 0.12036 0.14159 0.14501 0.15026 0.15238 Eigenvalues --- 0.15803 0.15933 0.15989 0.15998 0.16005 Eigenvalues --- 0.16021 0.16058 0.16070 0.16263 0.16638 Eigenvalues --- 0.18528 0.18869 0.19096 0.20316 0.21696 Eigenvalues --- 0.21919 0.21996 0.22833 0.22957 0.23339 Eigenvalues --- 0.23734 0.23943 0.24222 0.24703 0.24849 Eigenvalues --- 0.25096 0.25278 0.25737 0.26146 0.27543 Eigenvalues --- 0.27668 0.28304 0.29058 0.29540 0.30653 Eigenvalues --- 0.32128 0.32892 0.33462 0.34117 0.34426 Eigenvalues --- 0.34550 0.34682 0.34786 0.34977 0.35405 Eigenvalues --- 0.35450 0.35503 0.35574 0.35594 0.35658 Eigenvalues --- 0.35766 0.35883 0.36093 0.36183 0.37142 Eigenvalues --- 0.37438 0.38801 0.39182 0.40637 0.42513 Eigenvalues --- 0.42760 0.43368 0.44685 0.45264 0.45464 Eigenvalues --- 0.45978 0.46543 0.47114 0.47236 0.47347 Eigenvalues --- 0.47509 0.48420 0.49426 0.51036 0.52334 Eigenvalues --- 0.52923 0.53337 0.55619 0.56084 0.59502 Eigenvalues --- 0.62094 0.66433 1.26589 Eigenvalue 1 is 5.58D-09 Eigenvector: D67 D65 D17 D18 D19 1 0.29058 0.28952 0.28441 0.27887 0.27435 D63 D14 D15 D16 D68 1 0.27047 0.23860 0.23306 0.22854 0.19616 Eigenvalue 2 is 2.80D-06 Eigenvector: D15 D16 D14 D74 D76 1 0.32837 0.31887 0.29244 0.22954 0.22547 D73 D75 D12 D65 D63 1 0.22422 0.22015 0.17930 -0.17882 -0.17877 Eigenvalue 3 is 4.53D-05 Eigenvector: D36 D16 D33 D15 D37 1 -0.24297 0.22229 -0.21892 0.21353 -0.18671 D55 D58 D12 D30 D54 1 -0.18327 -0.18100 0.17617 -0.17397 -0.16983 En-DIIS/RFO-DIIS IScMMF= 0 using points: 48 47 46 RFO step: Lambda=-6.61605148D-09. DidBck=T Rises=F RFO-DIIS coefs: 0.00531 0.00001 0.99469 Iteration 1 RMS(Cart)= 0.00013149 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27542 -0.00001 -0.00003 0.00000 -0.00003 3.27539 R2 3.24657 0.00000 0.00000 0.00001 0.00000 3.24658 R3 2.55987 0.00000 -0.00001 0.00000 -0.00001 2.55986 R4 2.54147 0.00000 0.00000 0.00000 0.00000 2.54146 R5 2.65406 0.00000 0.00000 0.00000 0.00000 2.65406 R6 1.84110 0.00000 -0.00001 0.00000 0.00000 1.84110 R7 2.55557 0.00001 0.00001 0.00000 0.00002 2.55559 R8 2.54015 -0.00001 -0.00002 0.00000 -0.00002 2.54012 R9 2.73563 0.00002 0.00005 0.00001 0.00006 2.73569 R10 2.49453 0.00001 0.00001 0.00000 0.00001 2.49454 R11 2.56896 0.00000 0.00001 0.00000 0.00001 2.56897 R12 2.49730 0.00000 0.00000 0.00000 0.00000 2.49730 R13 2.46223 -0.00001 -0.00001 0.00000 -0.00001 2.46222 R14 2.60717 -0.00001 -0.00002 -0.00002 -0.00003 2.60714 R15 2.19182 0.00000 0.00000 0.00000 0.00000 2.19182 R16 2.04248 0.00000 0.00000 0.00000 0.00001 2.04249 R17 2.04182 0.00000 -0.00001 0.00000 -0.00001 2.04180 R18 2.93579 0.00000 0.00000 0.00000 0.00000 2.93579 R19 2.06049 0.00000 0.00001 -0.00001 0.00000 2.06049 R20 2.06040 0.00000 0.00000 0.00000 -0.00001 2.06039 R21 2.95521 0.00000 0.00002 0.00000 0.00002 2.95522 R22 2.88418 -0.00001 -0.00004 0.00000 -0.00005 2.88413 R23 2.90169 0.00000 0.00001 -0.00001 0.00001 2.90170 R24 2.84687 -0.00001 -0.00004 0.00000 -0.00003 2.84684 R25 2.06379 0.00000 0.00001 0.00000 0.00000 2.06379 R26 2.06366 -0.00001 -0.00002 0.00001 -0.00002 2.06365 R27 2.06423 0.00000 0.00001 0.00000 0.00001 2.06424 R28 2.06409 0.00001 0.00002 0.00000 0.00001 2.06410 R29 2.58133 0.00001 0.00002 0.00001 0.00003 2.58136 R30 2.04048 0.00000 0.00001 0.00000 0.00001 2.04049 R31 2.78672 0.00001 0.00002 0.00000 0.00003 2.78674 R32 2.71261 -0.00001 -0.00002 -0.00001 -0.00004 2.71257 R33 2.64607 0.00001 0.00001 0.00001 0.00002 2.64609 R34 2.64534 0.00001 0.00002 0.00000 0.00002 2.64536 R35 2.61843 -0.00001 -0.00002 0.00000 -0.00002 2.61841 R36 2.04921 0.00000 0.00001 0.00000 0.00001 2.04921 R37 2.64503 0.00000 0.00000 0.00000 0.00000 2.64503 R38 2.04820 0.00000 0.00001 0.00000 0.00000 2.04820 R39 2.64401 -0.00001 -0.00001 0.00000 -0.00001 2.64399 R40 2.61940 -0.00001 -0.00002 0.00000 -0.00002 2.61939 R41 2.04842 0.00000 0.00000 0.00000 0.00000 2.04843 R42 2.04765 0.00000 0.00000 0.00000 0.00000 2.04764 R43 2.63380 0.00000 0.00000 0.00000 -0.00001 2.63380 R44 2.63596 -0.00001 -0.00001 0.00000 -0.00001 2.63595 R45 2.61785 0.00000 0.00000 0.00000 0.00000 2.61785 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61717 0.00000 0.00000 0.00000 0.00001 2.61718 R48 2.62747 0.00000 0.00000 0.00000 0.00000 2.62747 R49 2.04688 0.00000 0.00000 0.00000 0.00000 2.04688 R50 2.61597 0.00000 0.00000 0.00000 0.00000 2.61596 R51 2.04730 0.00000 0.00000 0.00000 0.00000 2.04730 A1 1.56334 -0.00001 -0.00001 0.00000 -0.00002 1.56332 A2 1.86060 0.00001 0.00003 -0.00001 0.00002 1.86062 A3 1.91280 0.00000 -0.00001 0.00001 0.00000 1.91280 A4 2.11295 0.00000 0.00002 -0.00001 0.00002 2.11297 A5 2.25555 0.00000 -0.00002 0.00001 -0.00001 2.25554 A6 1.78837 0.00000 0.00000 -0.00001 0.00000 1.78837 A7 1.78572 0.00000 0.00000 0.00000 0.00000 1.78572 A8 1.95767 0.00000 0.00000 0.00000 0.00000 1.95767 A9 2.00894 -0.00001 -0.00001 0.00000 -0.00001 2.00894 A10 2.12274 0.00001 0.00003 0.00000 0.00003 2.12277 A11 2.15148 0.00000 -0.00002 0.00000 -0.00003 2.15146 A12 1.92892 0.00001 0.00001 0.00000 0.00001 1.92894 A13 2.14438 0.00000 -0.00001 0.00001 0.00000 2.14438 A14 2.20986 0.00000 0.00000 -0.00001 -0.00001 2.20984 A15 1.95449 0.00000 0.00000 -0.00001 -0.00001 1.95449 A16 1.90068 0.00000 -0.00003 0.00001 -0.00002 1.90066 A17 1.86029 0.00000 -0.00002 -0.00002 -0.00003 1.86026 A18 1.93133 0.00000 0.00000 0.00000 0.00000 1.93134 A19 1.91787 0.00000 0.00000 0.00001 0.00001 1.91788 A20 1.89704 0.00000 0.00005 0.00000 0.00004 1.89709 A21 1.91354 -0.00001 0.00000 0.00000 0.00000 1.91354 A22 1.92946 0.00000 -0.00001 -0.00001 -0.00002 1.92944 A23 1.86962 0.00000 0.00002 0.00000 0.00002 1.86964 A24 1.91499 0.00001 0.00002 0.00000 0.00002 1.91501 A25 1.90808 0.00000 0.00001 0.00001 0.00002 1.90811 A26 1.92757 -0.00001 -0.00004 -0.00001 -0.00004 1.92753 A27 1.94415 -0.00001 -0.00003 -0.00001 -0.00004 1.94411 A28 1.92661 0.00000 0.00002 0.00000 0.00002 1.92663 A29 1.88486 0.00000 0.00004 0.00001 0.00005 1.88491 A30 1.91482 0.00000 0.00001 0.00000 0.00001 1.91484 A31 1.90226 0.00000 -0.00003 0.00000 -0.00003 1.90222 A32 1.88996 0.00000 -0.00001 0.00001 -0.00001 1.88995 A33 1.92284 0.00000 0.00001 0.00001 0.00002 1.92285 A34 1.92531 0.00000 0.00000 0.00000 0.00000 1.92531 A35 1.92871 0.00001 0.00006 0.00001 0.00006 1.92878 A36 1.89870 0.00000 -0.00003 0.00000 -0.00004 1.89866 A37 1.89668 0.00000 -0.00001 -0.00001 -0.00002 1.89667 A38 1.89086 0.00000 -0.00003 0.00000 -0.00003 1.89082 A39 1.98475 0.00001 0.00002 0.00000 0.00002 1.98478 A40 2.14640 0.00000 -0.00001 0.00001 -0.00001 2.14639 A41 2.15194 -0.00001 -0.00001 -0.00001 -0.00002 2.15193 A42 1.92595 0.00000 0.00001 0.00000 0.00000 1.92595 A43 2.10974 0.00000 0.00000 0.00001 0.00001 2.10974 A44 2.24729 0.00000 0.00000 -0.00001 -0.00001 2.24728 A45 1.99296 -0.00001 -0.00001 0.00000 -0.00001 1.99295 A46 2.08173 0.00001 0.00002 0.00001 0.00003 2.08176 A47 2.20845 0.00000 -0.00001 -0.00001 -0.00002 2.20843 A48 2.11337 0.00000 -0.00001 0.00000 -0.00001 2.11336 A49 2.09042 0.00000 0.00001 0.00000 0.00000 2.09043 A50 2.07939 0.00000 0.00000 0.00000 0.00000 2.07939 A51 2.10632 0.00000 -0.00001 0.00000 -0.00001 2.10631 A52 2.10026 0.00000 0.00002 0.00000 0.00003 2.10029 A53 2.07646 0.00000 -0.00001 0.00000 -0.00002 2.07644 A54 2.08794 0.00000 0.00000 0.00000 0.00000 2.08794 A55 2.09924 0.00000 -0.00002 0.00000 -0.00002 2.09922 A56 2.09597 0.00000 0.00002 0.00000 0.00003 2.09599 A57 2.09185 0.00000 -0.00001 0.00000 -0.00001 2.09184 A58 2.09287 0.00000 -0.00001 0.00000 -0.00001 2.09286 A59 2.09846 0.00001 0.00002 0.00001 0.00002 2.09848 A60 2.08789 0.00000 -0.00001 0.00000 -0.00001 2.08788 A61 2.09569 0.00000 0.00002 0.00000 0.00003 2.09572 A62 2.09960 0.00000 -0.00001 0.00000 -0.00002 2.09958 A63 2.10633 0.00000 0.00000 0.00000 0.00000 2.10633 A64 2.08525 0.00000 0.00001 0.00000 0.00001 2.08526 A65 2.09159 0.00000 -0.00001 0.00000 -0.00001 2.09157 A66 2.09923 0.00001 0.00001 0.00000 0.00001 2.09924 A67 2.13977 -0.00001 -0.00001 0.00000 -0.00002 2.13975 A68 2.04377 0.00000 0.00000 0.00000 0.00000 2.04377 A69 2.09304 0.00000 -0.00001 0.00000 -0.00001 2.09303 A70 2.08882 0.00000 0.00002 0.00000 0.00002 2.08884 A71 2.10132 0.00000 -0.00001 0.00000 -0.00001 2.10130 A72 2.06891 0.00000 0.00000 0.00000 0.00000 2.06890 A73 2.07604 0.00000 -0.00001 0.00000 -0.00001 2.07604 A74 2.13824 0.00000 0.00001 0.00000 0.00001 2.13824 A75 2.06202 0.00000 -0.00001 0.00000 -0.00001 2.06201 A76 2.10252 0.00000 0.00002 0.00001 0.00003 2.10255 A77 2.11864 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D48 -0.02876 0.00000 -0.00004 0.00003 -0.00001 -0.02877 D49 -3.13842 0.00000 -0.00008 0.00003 -0.00005 -3.13847 D50 2.04347 0.00000 -0.00003 0.00003 0.00001 2.04348 D51 -1.06619 0.00000 -0.00007 0.00004 -0.00003 -1.06622 D52 -2.13103 0.00000 -0.00001 0.00004 0.00003 -2.13101 D53 1.04250 0.00000 -0.00006 0.00004 -0.00001 1.04248 D54 1.00681 0.00000 0.00023 0.00005 0.00028 1.00708 D55 3.10331 0.00000 0.00020 0.00005 0.00025 3.10355 D56 -1.08937 0.00000 0.00020 0.00005 0.00025 -1.08912 D57 -1.13177 0.00000 0.00022 0.00006 0.00027 -1.13149 D58 0.96474 0.00000 0.00018 0.00006 0.00024 0.96498 D59 3.05525 0.00000 0.00019 0.00006 0.00024 3.05549 D60 3.08476 0.00000 0.00025 0.00005 0.00030 3.08505 D61 -1.10192 0.00000 0.00021 0.00005 0.00026 -1.10166 D62 0.98859 0.00000 0.00021 0.00005 0.00026 0.98885 D63 2.36960 0.00000 0.00009 -0.00009 -0.00001 2.36960 D64 -0.78753 0.00000 0.00004 -0.00005 -0.00001 -0.78754 D65 -1.76463 0.00000 0.00008 -0.00011 -0.00003 -1.76467 D66 1.36142 0.00000 0.00003 -0.00007 -0.00004 1.36138 D67 0.30963 0.00000 0.00004 -0.00011 -0.00007 0.30955 D68 -2.84751 0.00000 -0.00001 -0.00007 -0.00008 -2.84758 D69 -0.01463 0.00000 -0.00003 0.00001 -0.00002 -0.01465 D70 3.13769 0.00000 -0.00006 -0.00001 -0.00007 3.13763 D71 3.10439 0.00000 0.00005 0.00002 0.00007 3.10447 D72 -0.02647 0.00000 0.00002 0.00000 0.00003 -0.02644 D73 2.83215 0.00000 -0.00019 0.00008 -0.00011 2.83204 D74 -0.30720 0.00000 -0.00021 0.00007 -0.00015 -0.30735 D75 -0.32066 0.00000 -0.00016 0.00010 -0.00007 -0.32073 D76 2.82317 0.00000 -0.00018 0.00008 -0.00010 2.82307 D77 3.13257 0.00000 0.00002 0.00000 0.00002 3.13259 D78 -0.02750 0.00000 -0.00004 0.00001 -0.00003 -0.02754 D79 -0.01125 0.00000 0.00004 0.00001 0.00005 -0.01119 D80 3.11187 0.00000 -0.00002 0.00002 0.00000 3.11186 D81 -3.13626 0.00000 0.00003 0.00000 0.00003 -3.13623 D82 -0.00114 0.00000 -0.00001 -0.00001 -0.00002 -0.00116 D83 0.00752 0.00000 0.00001 -0.00001 0.00000 0.00752 D84 -3.14054 0.00000 -0.00003 -0.00002 -0.00005 -3.14059 D85 0.00734 0.00000 -0.00006 -0.00001 -0.00007 0.00727 D86 3.13923 0.00000 -0.00003 0.00000 -0.00003 3.13921 D87 -3.11602 0.00000 0.00000 -0.00001 -0.00001 -3.11604 D88 0.01587 0.00000 0.00003 0.00000 0.00003 0.01590 D89 3.13791 0.00000 0.00007 0.00001 0.00008 3.13799 D90 0.00037 0.00000 0.00003 0.00000 0.00003 0.00040 D91 0.00599 0.00000 0.00003 0.00001 0.00004 0.00603 D92 -3.13154 0.00000 0.00000 -0.00001 -0.00001 -3.13155 D93 -3.14157 0.00000 -0.00002 -0.00001 -0.00003 3.14159 D94 0.00317 0.00000 0.00000 0.00000 -0.00001 0.00317 D95 -0.00404 0.00000 0.00002 0.00000 0.00003 -0.00401 D96 3.14071 0.00000 0.00004 0.00001 0.00005 3.14075 D97 0.00003 0.00000 -0.00004 0.00000 -0.00004 -0.00001 D98 -3.13507 0.00000 0.00000 0.00001 0.00001 -3.13506 D99 3.13847 0.00000 -0.00006 0.00000 -0.00006 3.13840 D100 0.00337 0.00000 -0.00002 0.00001 -0.00001 0.00335 D101 -3.10963 0.00000 -0.00003 0.00002 -0.00001 -3.10964 D102 0.02722 0.00000 -0.00002 0.00001 -0.00001 0.02721 D103 0.00175 0.00000 0.00001 0.00001 0.00003 0.00177 D104 3.13859 0.00000 0.00002 0.00001 0.00003 3.13862 D105 -0.02211 0.00000 -0.00004 -0.00002 -0.00006 -0.02217 D106 3.10870 0.00000 0.00002 -0.00003 -0.00001 3.10869 D107 -3.13272 0.00000 -0.00008 -0.00002 -0.00010 -3.13282 D108 -0.00191 0.00000 -0.00002 -0.00003 -0.00005 -0.00197 D109 3.13914 0.00000 0.00003 0.00000 0.00003 3.13917 D110 -0.00043 0.00000 0.00000 0.00000 0.00000 -0.00043 D111 0.00234 0.00000 0.00002 0.00001 0.00003 0.00236 D112 -3.13723 0.00000 -0.00001 0.00001 -0.00001 -3.13724 D113 -3.14040 0.00000 -0.00003 0.00000 -0.00003 -3.14043 D114 0.00063 0.00000 0.00000 -0.00001 -0.00002 0.00061 D115 -0.00083 0.00000 0.00000 0.00000 0.00000 -0.00083 D116 3.14019 0.00000 0.00003 -0.00001 0.00002 3.14021 D117 0.00070 0.00000 -0.00001 -0.00001 -0.00003 0.00067 D118 3.14113 0.00000 0.00003 0.00000 0.00003 3.14116 D119 -3.14032 0.00000 -0.00004 0.00000 -0.00004 -3.14036 D120 0.00011 0.00000 0.00001 0.00001 0.00002 0.00013 D121 3.13169 0.00000 0.00008 0.00002 0.00010 3.13179 D122 0.00069 0.00000 0.00002 0.00003 0.00005 0.00075 D123 -0.00876 0.00000 0.00003 0.00001 0.00004 -0.00872 D124 -3.13976 0.00000 -0.00002 0.00002 -0.00001 -3.13976 Item Value Threshold Converged? Maximum Force 0.000017 0.000002 NO RMS Force 0.000004 0.000001 NO Maximum Displacement 0.000808 0.000006 NO RMS Displacement 0.000131 0.000004 NO Predicted change in Energy=-9.483579D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992881 7.927786 6.677275 2 9 0 -2.007025 10.812362 2.835659 3 9 0 2.411955 9.469370 -0.000171 4 8 0 1.072971 8.393439 4.471189 5 7 0 1.117254 11.169677 5.084449 6 7 0 2.151661 10.906636 5.914922 7 7 0 2.699715 12.550784 4.462432 8 7 0 -0.511393 7.358171 6.486207 9 7 0 3.789810 4.281873 11.978553 10 6 0 3.071448 11.759378 5.503378 11 6 0 1.464166 12.145201 4.227235 12 6 0 -0.104906 10.396141 5.145298 13 6 0 -0.064500 9.169027 4.193410 14 6 0 -1.365206 8.319437 4.372146 15 6 0 -1.373730 7.104227 3.433533 16 6 0 -1.499390 7.859312 5.800350 17 6 0 -2.209232 7.235754 8.040566 18 6 0 -0.890932 7.007130 7.765319 19 6 0 2.997862 4.744237 11.268401 20 6 0 0.109701 6.428992 8.681382 21 6 0 -0.108386 6.398439 10.064208 22 6 0 0.832837 5.843592 10.916343 23 6 0 2.017531 5.316177 10.389596 24 6 0 2.251306 5.348947 9.010513 25 6 0 1.300622 5.902624 8.167321 26 6 0 0.062430 9.652376 2.751331 27 6 0 1.187930 9.325416 1.997091 28 6 0 1.313202 9.799643 0.701523 29 6 0 0.352903 10.600270 0.105782 30 6 0 -0.775613 10.932614 0.846862 31 6 0 -0.899284 10.457761 2.141284 32 1 0 4.042468 11.816770 5.974586 33 1 0 0.794796 12.524510 3.468622 34 1 0 0.904638 7.946505 5.320374 35 1 0 -2.219816 8.957005 4.135812 36 1 0 -2.757721 7.022191 8.945814 37 1 0 -1.011570 6.825537 10.485829 38 1 0 0.658245 5.825412 11.985896 39 1 0 3.170025 4.940461 8.605409 40 1 0 1.475440 5.924301 7.098169 41 1 0 1.961230 8.705370 2.430086 42 1 0 0.485403 10.953821 -0.909443 43 1 0 -1.558925 11.555920 0.432571 44 1 0 -0.946224 11.045173 4.900688 45 1 0 -0.210310 10.061442 6.177600 46 1 0 -0.494566 6.482304 3.614703 47 1 0 -2.270345 6.502873 3.599899 48 1 0 -1.364958 7.426621 2.389955 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.904151 0.000000 3 F 8.727945 5.419681 0.000000 4 O 4.649172 4.244116 4.789945 0.000000 5 N 5.471761 3.865986 5.515493 2.843510 0.000000 6 N 5.993417 5.175463 6.092768 3.092588 1.352358 7 N 7.660502 5.274647 5.430722 4.464291 2.190558 8 N 2.553185 5.243553 7.421336 2.764468 4.375500 9 N 9.348857 12.642906 13.126250 8.980350 10.105101 10 C 7.268784 5.814159 5.997343 4.048317 2.083776 11 C 6.607159 3.970152 5.092086 3.779982 1.344176 12 C 4.096356 3.020881 5.802529 2.419221 1.447666 13 C 4.035552 2.883997 4.879463 1.404471 2.488592 14 C 2.848919 2.997898 5.891218 2.441309 3.846278 15 C 3.717763 3.809039 5.631664 2.953836 5.045633 16 C 1.733263 4.215161 7.178925 2.944317 4.279937 17 C 1.718015 6.318549 9.539280 4.985332 5.939687 18 C 2.539614 6.326689 8.790593 4.077997 5.342909 19 C 8.191608 11.531789 12.233188 7.951350 9.113958 20 C 3.986082 7.607031 9.482280 4.744751 6.035493 21 C 4.704310 8.679830 10.820096 6.054543 7.004635 22 C 6.078625 9.902067 11.610778 6.935373 7.903105 23 C 6.760626 10.171876 11.196064 6.737157 7.951009 24 C 6.292528 9.279606 9.909395 5.591320 7.112028 25 C 4.975509 7.966973 8.981351 4.462889 6.105700 26 C 5.265185 2.373883 3.622778 2.358819 2.976289 27 C 6.429360 3.622422 2.346917 2.646310 3.596954 28 C 7.599724 4.074806 1.344885 4.030571 4.596240 29 C 7.843530 3.614757 2.351565 4.944227 5.069081 30 C 6.923798 2.342253 3.608204 4.795875 4.647181 31 C 5.599923 1.354617 4.065348 3.685061 3.638058 32 H 8.069331 6.888981 6.623185 4.774653 3.125371 33 H 6.765487 3.343993 4.897103 4.260078 2.133178 34 H 4.127007 4.781707 5.735794 0.974270 3.238781 35 H 2.848851 2.275527 6.230745 3.357459 4.114835 36 H 2.453910 7.229310 10.618140 6.047875 6.864927 37 H 4.432339 8.683939 11.343129 6.555876 7.251093 38 H 6.777327 10.756401 12.649891 7.952206 8.740814 39 H 7.115001 9.724766 9.754060 5.780352 7.444069 40 H 4.914977 7.361365 7.989431 3.627623 5.630039 41 H 6.571641 4.511203 2.587084 2.247756 3.718971 42 H 8.877705 4.500889 2.596531 5.987654 6.030968 43 H 7.363146 2.555094 4.506534 5.765293 5.380622 44 H 4.130758 2.333204 6.146458 3.360552 2.075383 45 H 3.541873 3.867897 6.737335 2.709406 2.045871 46 H 4.208366 4.652294 5.517041 2.615946 5.170066 47 H 3.467373 4.384643 6.609429 3.938420 5.954728 48 H 4.613286 3.474786 4.914326 3.348099 5.237570 6 7 8 9 10 6 N 0.000000 7 N 2.261264 0.000000 8 N 4.473235 6.431960 0.000000 9 N 9.128999 11.227433 7.624291 0.000000 10 C 1.320055 1.359440 5.759629 9.917510 0.000000 11 C 2.203402 1.321513 5.649906 11.283770 2.088243 12 C 2.438242 3.602040 3.345524 9.962251 3.475034 13 C 3.300645 4.376018 2.955644 9.967367 4.273184 14 C 4.630563 5.868222 2.474325 10.036610 5.726847 15 C 5.748391 6.878704 3.182284 10.375220 6.761235 16 C 4.757046 6.436802 1.302951 8.885038 6.015918 17 C 6.083676 8.071576 2.305141 7.760261 7.401761 18 C 5.280860 7.384708 1.379640 6.862048 6.587920 19 C 8.206763 10.361095 6.482045 1.159861 9.080369 20 C 5.645546 7.872994 2.463316 5.387453 6.876384 21 C 6.530561 8.781610 3.726338 4.831201 7.723483 22 C 7.237950 9.493399 4.871038 3.508695 8.325148 23 C 7.161978 9.377430 5.079532 2.595292 8.154797 24 C 6.362430 8.529511 4.247541 3.509259 7.352975 25 C 5.553171 7.738327 2.868477 4.832016 6.673379 26 C 3.993290 4.275969 4.420628 11.308284 4.589925 27 C 4.333410 4.332020 5.187476 11.482015 4.665390 28 C 5.395181 4.861648 6.538539 12.796514 5.476294 29 C 6.088965 5.319062 7.208886 13.881540 6.153703 30 C 5.852764 5.269604 6.681966 13.747362 6.096439 31 C 4.873407 4.766682 5.351287 12.526014 5.363263 32 H 2.099298 2.151365 6.393630 9.637744 1.080837 33 H 3.231560 2.148736 6.123969 12.220069 3.147825 34 H 3.266639 5.015750 1.926252 8.129273 4.389369 35 H 5.106477 6.101124 3.316525 10.930739 6.141743 36 H 6.955376 8.969374 3.347916 7.718614 8.262598 37 H 6.895983 9.101286 4.065815 5.634864 8.114101 38 H 8.056417 10.295666 5.827863 3.491312 9.113646 39 H 6.623521 8.677699 4.887656 3.492273 7.491992 40 H 5.165367 7.235761 2.525468 5.645531 6.256095 41 H 4.126248 4.411689 4.937704 10.681022 4.472659 42 H 7.024999 6.025820 8.283595 14.884032 6.961381 43 H 6.651781 5.946894 7.440761 14.657094 6.869850 44 H 3.262630 3.968855 4.036946 10.875128 4.124926 45 H 2.522352 4.196054 2.737438 9.113475 3.755995 46 H 5.645196 6.910030 3.002159 9.651516 6.643121 47 H 6.656321 7.875449 3.486577 10.576396 7.732324 48 H 6.074743 6.861033 4.184798 11.331473 6.938868 11 12 13 14 15 11 C 0.000000 12 C 2.522704 0.000000 13 C 3.345978 1.553554 0.000000 14 C 4.760547 2.549278 1.563837 0.000000 15 C 5.839095 3.921320 2.560254 1.535514 0.000000 16 C 5.442995 2.968026 2.521214 1.506482 2.487523 17 C 7.220665 4.774809 4.810200 3.917149 4.684028 18 C 6.668155 4.355197 4.256210 3.668884 4.359690 19 C 10.329787 8.891770 8.888888 8.909363 9.277151 20 C 7.372180 5.318666 5.261181 4.931394 5.495128 21 C 8.340770 6.338558 6.491868 6.137540 6.787127 22 C 9.211569 7.410130 7.553910 7.334011 7.902569 23 C 9.215013 7.603515 7.587623 7.528093 7.942581 24 C 8.347957 6.779807 6.569661 6.589189 6.879288 25 C 7.383819 5.594625 5.322115 5.229816 5.568192 26 C 3.218281 2.512422 1.526215 2.538092 3.003501 27 C 3.605695 3.567784 2.533151 3.629239 3.682274 28 C 4.237343 4.702549 3.806444 4.778948 4.684949 29 C 4.539613 5.064383 4.351021 5.133805 5.126159 30 C 4.232481 4.383401 3.849066 4.427634 4.658879 31 C 3.575547 3.107882 2.562991 3.125101 3.625079 32 H 3.131891 4.461683 5.200991 6.636421 7.615787 33 H 1.080474 2.854936 3.538781 4.812961 5.838082 34 H 4.374594 2.655286 1.924535 2.488052 3.075803 35 H 4.872851 2.750094 2.166486 1.092111 2.154494 36 H 8.144602 5.732791 5.869215 4.953826 5.683961 37 H 8.578932 6.487875 6.781107 6.303484 7.067086 38 H 10.039226 8.262430 8.510285 8.263395 8.882973 39 H 8.601548 7.243065 6.914380 7.064440 7.216364 40 H 6.851422 5.129186 4.619230 4.608378 4.789526 41 H 3.912704 3.807886 2.725412 3.871139 3.833083 42 H 5.363099 6.108957 5.433875 6.185460 6.094029 43 H 4.887311 5.066464 4.698349 5.102215 5.371931 44 H 2.733785 1.090364 2.190343 2.807942 4.226862 45 H 3.309054 1.090312 2.180521 2.761889 4.198639 46 H 6.023306 4.220506 2.781787 2.169514 1.092035 47 H 6.795291 4.715392 3.510896 2.171531 1.092348 48 H 5.800391 4.242368 2.824822 2.173983 1.092277 16 17 18 19 20 16 C 0.000000 17 C 2.431309 0.000000 18 C 2.226553 1.365996 0.000000 19 C 7.734892 6.613653 5.702191 0.000000 20 C 3.596572 2.537511 1.474680 4.227593 0.000000 21 C 4.716940 3.034761 2.503552 3.719576 1.400251 22 C 5.972922 4.411620 3.775467 2.453540 2.420882 23 C 6.316443 5.202715 4.266768 1.435431 2.792162 24 C 5.538484 4.939356 3.764802 2.453789 2.421011 25 C 4.155869 3.756644 2.486855 3.720105 1.399862 26 C 3.866637 6.243117 5.748592 10.259000 6.749662 27 C 4.882205 7.240924 6.555041 10.498583 7.364210 28 C 6.137882 8.534788 7.909080 11.834446 8.745733 29 C 6.585738 8.991401 8.551391 12.879945 9.539372 30 C 5.874188 8.214098 7.955361 12.694235 9.079983 31 C 4.527784 6.848271 6.598234 11.451479 7.747380 32 H 6.812049 8.021079 7.118833 8.895864 7.198718 33 H 5.697746 7.609059 7.193383 11.234887 8.049692 34 H 2.453025 4.195330 3.175571 7.072138 3.772418 35 H 2.120055 4.267308 4.329119 9.790067 5.699097 36 H 3.489715 1.079780 2.208777 6.611371 2.940054 37 H 4.822900 2.753540 2.729231 4.584733 2.161140 38 H 6.859527 5.077117 4.648621 2.675359 3.403678 39 H 6.179927 5.875698 4.633384 2.675756 3.403980 40 H 3.778653 4.023037 2.686508 4.593599 2.150935 41 H 4.904119 7.143528 6.283594 9.740687 6.905704 42 H 7.650929 10.059212 9.629235 13.898607 10.611275 43 H 6.517784 8.773159 8.654877 13.585969 9.854572 44 H 3.356351 5.095654 4.951258 9.788022 6.059517 45 H 2.579423 3.930756 3.508977 8.030025 4.423350 46 H 2.771801 4.805833 4.202400 8.590520 5.102864 47 H 2.697459 4.501152 4.416761 9.468513 5.611733 48 H 3.440362 5.716522 5.412505 10.249692 6.538496 21 22 23 24 25 21 C 0.000000 22 C 1.385601 0.000000 23 C 2.407632 1.399689 0.000000 24 C 2.789239 2.426709 1.399141 0.000000 25 C 2.414398 2.789163 2.407569 1.386121 0.000000 26 C 8.005964 9.042555 8.998230 7.904938 6.702739 27 C 8.679056 9.581349 9.337900 8.132107 7.056907 28 C 10.062255 10.964654 10.698425 9.472489 8.421701 29 C 10.818430 11.820514 11.681158 10.510688 9.378404 30 C 10.293853 11.396478 11.419711 10.343344 9.121440 31 C 8.937356 10.064415 10.147825 9.122088 7.867781 32 H 7.956941 8.390562 8.114825 7.365992 6.877712 33 H 9.046891 10.005231 10.067523 9.182737 8.135293 34 H 5.091825 5.978484 5.818434 4.709347 3.526948 35 H 6.793400 8.061491 8.385736 7.534702 6.162450 36 H 2.942592 4.261947 5.272383 5.281504 4.281312 37 H 1.084397 2.133400 3.385687 3.873401 3.401981 38 H 2.146851 1.083861 2.157579 3.408484 3.872999 39 H 3.873213 3.408594 2.157019 1.083981 2.147638 40 H 3.395689 3.872713 3.390748 2.142442 1.083567 41 H 8.239239 9.026605 8.651219 7.392681 6.419318 42 H 11.896433 12.887373 12.720013 11.529898 10.419540 43 H 11.021439 12.176235 12.282825 11.252798 9.998156 44 H 6.996860 8.149209 8.469554 7.717632 6.493460 45 H 5.341695 6.429161 6.724711 6.024331 4.851565 46 H 6.461601 7.448752 7.319130 6.159471 4.927987 47 H 6.817057 7.974631 8.117519 7.145041 5.828674 48 H 7.844124 8.946261 8.938091 7.824697 6.542617 26 27 28 29 30 26 C 0.000000 27 C 1.393746 0.000000 28 C 2.405790 1.385309 0.000000 29 C 2.825209 2.428903 1.384949 0.000000 30 C 2.443016 2.785967 2.380734 1.390396 0.000000 31 C 1.394882 2.378962 2.720501 2.394066 1.384308 32 H 5.560097 5.493241 6.270796 7.038154 7.091487 33 H 3.049593 3.543185 3.917969 3.899571 3.445859 34 H 3.196763 3.609136 4.993479 5.876976 5.634927 35 H 2.758438 4.040122 4.998660 5.055724 4.099506 36 H 7.296763 8.316114 9.604946 10.031191 9.209408 37 H 8.304635 9.118435 10.487254 11.129050 10.480145 38 H 10.013883 10.597491 11.981675 12.807404 12.337647 39 H 8.132006 8.174741 9.462074 10.593077 10.567356 40 H 5.898317 6.137690 7.480754 8.486357 8.320414 41 H 2.146033 1.081636 2.145997 3.402903 3.867496 42 H 3.908188 3.404877 2.147694 1.083161 2.162226 43 H 3.410120 3.868861 3.377271 2.162208 1.083386 44 H 2.752636 3.992875 4.928421 4.987664 4.058976 45 H 3.461364 4.469168 5.690083 6.121643 5.430955 46 H 3.332418 3.678416 4.770679 5.476164 5.248351 47 H 4.010147 4.742932 5.666665 5.989904 5.425500 48 H 2.668710 3.205776 3.956587 4.270895 3.875622 31 32 33 34 35 31 C 0.000000 32 H 6.400157 0.000000 33 H 2.983820 4.162706 0.000000 34 H 4.434766 5.025228 4.939552 0.000000 35 H 2.823865 7.125696 4.718063 3.490919 0.000000 36 H 7.845926 8.835086 8.537887 5.235556 5.212386 37 H 9.101488 8.414690 9.218592 5.622307 6.806301 38 H 10.990948 9.137022 10.836997 6.999209 8.928266 39 H 9.422568 7.413906 9.462879 4.995972 8.072194 40 H 7.124765 6.524819 7.563045 2.752395 5.623858 41 H 3.367020 5.155176 4.126131 3.169547 4.522607 42 H 3.386794 7.796618 4.661571 6.930392 6.063010 43 H 2.135599 7.884007 3.961789 6.556496 4.572213 44 H 2.821624 5.160975 2.696368 3.633671 2.562716 45 H 4.113830 4.605270 3.796774 2.539863 3.070308 46 H 4.258992 7.389874 6.179971 2.647823 3.061403 47 H 4.432664 8.586515 6.758138 3.889039 2.512473 48 H 3.076768 7.833469 5.640614 3.742820 2.474040 36 37 38 39 40 36 H 0.000000 37 H 2.336528 0.000000 38 H 4.726860 2.457384 0.000000 39 H 6.291872 4.957341 4.303472 0.000000 40 H 4.747506 4.298102 4.956557 2.472111 0.000000 41 H 8.219264 8.790125 10.065059 7.332826 5.455395 42 H 11.095119 12.212120 13.878769 11.571521 9.507791 43 H 9.719420 11.124033 13.085637 11.529204 9.238653 44 H 5.985729 7.000243 8.945412 8.242328 6.075912 45 H 4.836255 5.447379 7.241177 6.598892 4.561266 46 H 5.816708 6.899092 8.475692 6.380726 4.040647 47 H 5.393147 7.007471 8.908453 7.556050 5.157862 48 H 6.714361 8.125845 9.936765 8.085724 5.700185 41 42 43 44 45 41 H 0.000000 42 H 4.287896 0.000000 43 H 4.950474 2.518492 0.000000 44 H 4.475694 5.984607 4.538759 0.000000 45 H 4.538543 7.176805 6.087494 1.771948 0.000000 46 H 3.517992 6.436047 6.082796 4.762092 4.411289 47 H 4.911790 6.909360 6.005945 4.906917 4.853009 48 H 3.563753 5.172137 4.573848 4.424142 4.756232 46 47 48 46 H 0.000000 47 H 1.775960 0.000000 48 H 1.774633 1.771158 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2319117 0.0729732 0.0655474 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.4774403393 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4349840635 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-13308.chk" B after Tr= -0.000016 0.000011 -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 8.44D-15 for 3662. Iteration 1 A*A^-1 deviation from orthogonality is 2.51D-15 for 1332 711. Iteration 1 A^-1*A deviation from unit magnitude is 8.22D-15 for 3662. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 3674 3673. Error on total polarization charges = 0.01037 SCF Done: E(RwB97XD) = -1794.99735037 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 0.000001656 0.000000329 0.000002680 2 9 -0.000000202 0.000002612 0.000001631 3 9 -0.000001811 -0.000000185 -0.000000695 4 8 -0.000000765 0.000000435 0.000002631 5 7 -0.000004059 -0.000002449 0.000002535 6 7 0.000002149 0.000000481 -0.000004271 7 7 0.000003596 -0.000002811 0.000001100 8 7 0.000001057 -0.000000124 -0.000004980 9 7 -0.000003472 -0.000001341 -0.000004769 10 6 0.000003654 -0.000001614 -0.000000639 11 6 0.000003084 0.000000040 0.000001106 12 6 0.000007184 0.000000378 -0.000002257 13 6 -0.000001339 -0.000001066 0.000001853 14 6 -0.000000161 -0.000000839 0.000000758 15 6 -0.000001214 -0.000002053 0.000000021 16 6 -0.000001204 0.000004098 -0.000000666 17 6 0.000001519 0.000001363 -0.000000641 18 6 -0.000002694 0.000000292 0.000007826 19 6 0.000007307 -0.000005859 0.000003994 20 6 -0.000000513 -0.000001382 0.000000210 21 6 0.000001990 -0.000000022 -0.000001717 22 6 -0.000000754 -0.000000590 -0.000003048 23 6 -0.000002137 -0.000001488 -0.000001156 24 6 -0.000001723 -0.000001284 -0.000002819 25 6 -0.000001683 -0.000000689 0.000000804 26 6 -0.000001280 0.000002153 0.000000789 27 6 0.000000780 0.000000076 -0.000000547 28 6 -0.000001273 -0.000000376 -0.000001051 29 6 -0.000000374 0.000001269 0.000002144 30 6 -0.000001096 0.000000822 -0.000001099 31 6 0.000000689 0.000001160 0.000001676 32 1 0.000001708 -0.000002465 -0.000000859 33 1 0.000000137 0.000000142 -0.000000646 34 1 0.000001832 -0.000000436 -0.000000459 35 1 -0.000000488 0.000002992 0.000001258 36 1 -0.000000201 0.000001555 -0.000000412 37 1 0.000000563 0.000000712 0.000000370 38 1 0.000000943 -0.000001239 -0.000000211 39 1 -0.000000875 -0.000002200 -0.000001354 40 1 -0.000000645 -0.000000371 -0.000001858 41 1 -0.000001571 -0.000000094 -0.000001070 42 1 -0.000000680 0.000000479 0.000000061 43 1 -0.000000091 0.000001755 0.000000889 44 1 -0.000000395 0.000003001 -0.000000129 45 1 0.000000856 -0.000001098 0.000001273 46 1 -0.000003349 0.000002129 -0.000000168 47 1 -0.000002618 0.000001673 0.000001316 48 1 -0.000002038 0.000002128 0.000000595 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007826 RMS 0.000002089 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000005082 RMS 0.000000997 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 43 42 45 44 46 47 48 49 DE= -8.54D-09 DEPred=-9.48D-09 R= 9.01D-01 Trust test= 9.01D-01 RLast= 9.57D-04 DXMaxT set to 8.41D-02 ITU= 0 1 -1 0 0 0 0 0 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 0 ITU= 0 -1 0 -1 0 0 0 -1 0 0 0 -1 0 0 0 0 0 0 -1 0 ITU= 1 -1 1 1 1 0 -1 0 0 Eigenvalues --- 0.00000 0.00001 0.00012 0.00133 0.00250 Eigenvalues --- 0.00471 0.00699 0.00723 0.00912 0.01164 Eigenvalues --- 0.01637 0.01787 0.01824 0.01899 0.02029 Eigenvalues --- 0.02104 0.02145 0.02152 0.02171 0.02176 Eigenvalues --- 0.02207 0.02220 0.02224 0.02231 0.02244 Eigenvalues --- 0.02259 0.02269 0.02292 0.02321 0.02423 Eigenvalues --- 0.02472 0.02588 0.02963 0.03600 0.03866 Eigenvalues --- 0.04412 0.04444 0.04801 0.05052 0.05477 Eigenvalues --- 0.05535 0.05750 0.06167 0.06265 0.06699 Eigenvalues --- 0.07600 0.08130 0.08364 0.09334 0.10848 Eigenvalues --- 0.12726 0.14066 0.14489 0.15222 0.15765 Eigenvalues --- 0.15872 0.15917 0.15991 0.15999 0.16004 Eigenvalues --- 0.16015 0.16055 0.16063 0.16494 0.17965 Eigenvalues --- 0.18496 0.19411 0.20231 0.20392 0.21860 Eigenvalues --- 0.21929 0.22240 0.22796 0.23043 0.23393 Eigenvalues --- 0.23845 0.23996 0.24330 0.24764 0.24882 Eigenvalues --- 0.25130 0.25456 0.25895 0.26227 0.27562 Eigenvalues --- 0.28124 0.28338 0.29304 0.29526 0.30838 Eigenvalues --- 0.32652 0.33119 0.34220 0.34342 0.34521 Eigenvalues --- 0.34563 0.34698 0.34873 0.34946 0.35424 Eigenvalues --- 0.35490 0.35514 0.35535 0.35597 0.35616 Eigenvalues --- 0.35912 0.36090 0.36294 0.36663 0.37288 Eigenvalues --- 0.38099 0.38415 0.38810 0.40910 0.42587 Eigenvalues --- 0.43130 0.43354 0.44517 0.45023 0.45543 Eigenvalues --- 0.45955 0.46384 0.46994 0.47232 0.47338 Eigenvalues --- 0.47827 0.48385 0.49413 0.50424 0.52587 Eigenvalues --- 0.53049 0.53496 0.55634 0.55926 0.59444 Eigenvalues --- 0.62257 0.66559 1.28198 Eigenvalue 1 is 1.57D-08 Eigenvector: D75 D76 D73 D74 D36 1 0.33129 0.31531 0.31313 0.29715 0.22919 D33 D30 D37 D34 D31 1 0.21933 0.21294 0.18687 0.17700 0.17062 Eigenvalue 2 is 1.05D-05 Eigenvector: D76 D74 D75 D73 D17 1 0.34759 0.29951 0.29746 0.24938 -0.23513 D13 D18 D12 D19 D5 1 0.23335 -0.22061 0.20514 -0.19545 0.18138 En-DIIS/RFO-DIIS IScMMF= 0 using points: 49 48 47 46 RFO step: Lambda=-5.16056906D-10. DidBck=T Rises=F RFO-DIIS coefs: 0.01384 0.00496 0.00001 0.98119 Iteration 1 RMS(Cart)= 0.00024419 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 3.27539 0.00000 0.00000 0.00002 0.00002 3.27541 R2 3.24658 0.00000 -0.00001 -0.00001 -0.00001 3.24656 R3 2.55986 0.00000 0.00000 -0.00001 0.00000 2.55985 R4 2.54146 0.00000 0.00000 0.00002 0.00001 2.54148 R5 2.65406 0.00000 0.00000 0.00003 0.00003 2.65409 R6 1.84110 0.00000 0.00000 0.00000 0.00000 1.84110 R7 2.55559 0.00000 0.00000 0.00001 0.00001 2.55560 R8 2.54012 0.00000 0.00000 -0.00001 0.00000 2.54012 R9 2.73569 0.00000 -0.00001 0.00000 -0.00001 2.73568 R10 2.49454 0.00000 0.00000 0.00000 0.00000 2.49454 R11 2.56897 0.00000 0.00000 0.00000 0.00000 2.56897 R12 2.49730 0.00000 0.00000 0.00001 0.00001 2.49731 R13 2.46222 0.00000 0.00000 -0.00002 -0.00002 2.46221 R14 2.60714 0.00001 0.00002 0.00000 0.00002 2.60716 R15 2.19182 0.00000 0.00000 0.00000 0.00000 2.19181 R16 2.04249 0.00000 0.00000 0.00000 0.00000 2.04249 R17 2.04180 0.00000 0.00000 0.00000 0.00001 2.04181 R18 2.93579 0.00000 0.00000 -0.00002 -0.00002 2.93577 R19 2.06049 0.00000 0.00001 0.00000 0.00001 2.06050 R20 2.06039 0.00000 0.00000 0.00000 0.00000 2.06040 R21 2.95522 0.00000 0.00000 0.00000 0.00000 2.95523 R22 2.88413 0.00000 0.00000 0.00000 0.00000 2.88413 R23 2.90170 0.00000 0.00001 0.00000 0.00000 2.90170 R24 2.84684 0.00000 0.00000 0.00000 -0.00001 2.84683 R25 2.06379 0.00000 0.00000 0.00000 0.00000 2.06379 R26 2.06365 0.00000 -0.00001 0.00000 -0.00001 2.06364 R27 2.06424 0.00000 0.00000 0.00000 0.00000 2.06424 R28 2.06410 0.00000 0.00000 0.00000 0.00000 2.06411 R29 2.58136 0.00000 -0.00001 0.00000 0.00000 2.58136 R30 2.04049 0.00000 0.00000 0.00000 0.00000 2.04049 R31 2.78674 0.00000 0.00000 0.00000 -0.00001 2.78673 R32 2.71257 0.00001 0.00001 -0.00001 0.00000 2.71258 R33 2.64609 0.00000 -0.00001 0.00000 -0.00001 2.64609 R34 2.64536 0.00000 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0.00002 0.00003 1.86065 A3 1.91280 0.00000 -0.00001 -0.00001 -0.00002 1.91278 A4 2.11297 0.00000 0.00001 0.00001 0.00002 2.11299 A5 2.25554 0.00000 -0.00001 -0.00001 -0.00001 2.25553 A6 1.78837 0.00000 0.00001 0.00001 0.00001 1.78838 A7 1.78572 0.00000 0.00000 0.00000 0.00000 1.78571 A8 1.95767 0.00000 0.00000 0.00000 -0.00001 1.95766 A9 2.00894 0.00000 0.00000 0.00000 0.00000 2.00893 A10 2.12277 0.00000 0.00000 0.00001 0.00000 2.12277 A11 2.15146 0.00000 0.00000 0.00000 0.00000 2.15146 A12 1.92894 0.00000 0.00000 0.00001 0.00001 1.92895 A13 2.14438 0.00000 -0.00001 0.00001 0.00000 2.14438 A14 2.20984 0.00000 0.00001 -0.00002 -0.00001 2.20984 A15 1.95449 0.00000 0.00001 0.00002 0.00002 1.95451 A16 1.90066 0.00000 -0.00001 -0.00001 -0.00002 1.90064 A17 1.86026 0.00000 0.00002 0.00000 0.00002 1.86028 A18 1.93134 0.00000 0.00000 0.00000 0.00000 1.93133 A19 1.91788 0.00000 -0.00001 0.00000 -0.00001 1.91787 A20 1.89709 0.00000 0.00000 -0.00001 -0.00001 1.89708 A21 1.91354 0.00000 0.00000 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0.00001 -0.00003 0.00072 D123 -0.00872 0.00000 -0.00001 0.00000 -0.00001 -0.00873 D124 -3.13976 0.00000 -0.00002 0.00000 -0.00002 -3.13978 Item Value Threshold Converged? Maximum Force 0.000005 0.000002 NO RMS Force 0.000001 0.000001 YES Maximum Displacement 0.001358 0.000006 NO RMS Displacement 0.000244 0.000004 NO Predicted change in Energy=-1.209945D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992898 7.927840 6.677305 2 9 0 -2.006971 10.812423 2.835692 3 9 0 2.411937 9.469271 -0.000174 4 8 0 1.072996 8.393440 4.471242 5 7 0 1.117278 11.169736 5.084438 6 7 0 2.151853 10.906555 5.914667 7 7 0 2.699727 12.550766 4.462188 8 7 0 -0.511411 7.358185 6.486245 9 7 0 3.789818 4.281928 11.978571 10 6 0 3.071617 11.759259 5.503001 11 6 0 1.464093 12.145291 4.227225 12 6 0 -0.104848 10.396160 5.145335 13 6 0 -0.064474 9.169052 4.193455 14 6 0 -1.365196 8.319483 4.372197 15 6 0 -1.373774 7.104264 3.433593 16 6 0 -1.499385 7.859366 5.800398 17 6 0 -2.209277 7.235766 8.040580 18 6 0 -0.890977 7.007121 7.765353 19 6 0 2.997849 4.744258 11.268425 20 6 0 0.109648 6.428966 8.681407 21 6 0 -0.108618 6.398032 10.064194 22 6 0 0.832610 5.843189 10.916322 23 6 0 2.017500 5.316174 10.389621 24 6 0 2.251457 5.349338 9.010577 25 6 0 1.300763 5.902994 8.167387 26 6 0 0.062463 9.652391 2.751371 27 6 0 1.187947 9.325391 1.997119 28 6 0 1.313198 9.799584 0.701540 29 6 0 0.352910 10.600212 0.105789 30 6 0 -0.775594 10.932583 0.846870 31 6 0 -0.899247 10.457778 2.141316 32 1 0 4.042733 11.816556 5.974022 33 1 0 0.794586 12.524729 3.468793 34 1 0 0.904670 7.946484 5.320415 35 1 0 -2.219796 8.957072 4.135874 36 1 0 -2.757793 7.022209 8.945813 37 1 0 -1.011953 6.824818 10.485807 38 1 0 0.657861 5.824710 11.985845 39 1 0 3.170332 4.941173 8.605499 40 1 0 1.475738 5.924982 7.098266 41 1 0 1.961239 8.705335 2.430109 42 1 0 0.485397 10.953716 -0.909454 43 1 0 -1.558912 11.555878 0.432571 44 1 0 -0.946190 11.045184 4.900758 45 1 0 -0.210221 10.061453 6.177640 46 1 0 -0.494625 6.482324 3.614751 47 1 0 -2.270403 6.502936 3.599992 48 1 0 -1.365018 7.426648 2.390011 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.904168 0.000000 3 F 8.727942 5.419681 0.000000 4 O 4.649192 4.244137 4.789962 0.000000 5 N 5.471806 3.865936 5.515523 2.843552 0.000000 6 N 5.993565 5.175399 6.092517 3.092435 1.352364 7 N 7.660560 5.274498 5.430571 4.464269 2.190567 8 N 2.553192 5.243567 7.421339 2.764477 4.375570 9 N 9.348868 12.642878 13.126210 8.980291 10.105119 10 C 7.268914 5.814043 5.997012 4.048179 2.083789 11 C 6.607160 3.970036 5.092189 3.780065 1.344174 12 C 4.096385 3.020893 5.802550 2.419216 1.447660 13 C 4.035565 2.884005 4.879473 1.404485 2.488599 14 C 2.848916 2.997911 5.891211 2.441323 3.846284 15 C 3.717729 3.809051 5.631662 2.953874 5.045660 16 C 1.733273 4.215172 7.178918 2.944322 4.279962 17 C 1.718007 6.318565 9.539281 4.985348 5.939769 18 C 2.539615 6.326716 8.790611 4.078019 5.343011 19 C 8.191619 11.531775 12.233166 7.951307 9.114001 20 C 3.986081 7.607046 9.482290 4.744753 6.035595 21 C 4.704296 8.679967 10.820221 6.054665 7.004994 22 C 6.078614 9.902176 11.610884 6.935461 7.903418 23 C 6.760634 10.171871 11.196054 6.737125 7.951072 24 C 6.292543 9.279478 9.909249 5.591143 7.111819 25 C 4.975527 7.966842 8.981207 4.462699 6.105474 26 C 5.265194 2.373888 3.622783 2.358833 2.976268 27 C 6.429367 3.622427 2.346919 2.646325 3.596963 28 C 7.599714 4.074797 1.344892 4.030582 4.596248 29 C 7.843522 3.614754 2.351563 4.944244 5.069079 30 C 6.923792 2.342252 3.608201 4.795895 4.647170 31 C 5.599925 1.354616 4.065349 3.685077 3.638024 32 H 8.069500 6.888855 6.622707 4.774454 3.125384 33 H 6.765425 3.343880 4.897487 4.260278 2.133177 34 H 4.127050 4.781748 5.735799 0.974267 3.238864 35 H 2.848838 2.275543 6.230745 3.357474 4.114817 36 H 2.453889 7.229318 10.618140 6.047892 6.865011 37 H 4.432323 8.684199 11.343366 6.556110 7.251671 38 H 6.777300 10.756575 12.650069 7.952356 8.741269 39 H 7.115020 9.724542 9.753791 5.780055 7.443648 40 H 4.915014 7.361106 7.989136 3.627222 5.629515 41 H 6.571655 4.511209 2.587084 2.247772 3.719006 42 H 8.877690 4.500887 2.596521 5.987669 6.030977 43 H 7.363130 2.555088 4.506533 5.765312 5.380610 44 H 4.130735 2.333223 6.146515 3.360557 2.075368 45 H 3.541930 3.867930 6.737341 2.709373 2.045882 46 H 4.208340 4.652299 5.517031 2.615985 5.170110 47 H 3.467306 4.384658 6.609435 3.938451 5.954744 48 H 4.613250 3.474796 4.914334 3.348152 5.237598 6 7 8 9 10 6 N 0.000000 7 N 2.261258 0.000000 8 N 4.473322 6.432038 0.000000 9 N 9.129050 11.227554 7.624275 0.000000 10 C 1.320053 1.359440 5.759715 9.917625 0.000000 11 C 2.203393 1.321518 5.649971 11.283831 2.088243 12 C 2.438252 3.602035 3.345539 9.962197 3.475039 13 C 3.300545 4.375959 2.955652 9.967325 4.273073 14 C 4.630528 5.868173 2.474317 10.036581 5.726787 15 C 5.748320 6.878648 3.182268 10.375207 6.761134 16 C 4.757095 6.436815 1.302943 8.885018 6.015952 17 C 6.083884 8.071706 2.305145 7.760288 7.401968 18 C 5.281046 7.384854 1.379650 6.862049 6.588111 19 C 8.206847 10.361240 6.482034 1.159858 9.080517 20 C 5.645729 7.873167 2.463310 5.387459 6.876594 21 C 6.531086 8.782107 3.726373 4.831204 7.724061 22 C 7.238414 9.493870 4.871056 3.508702 8.325688 23 C 7.162096 9.377590 5.079522 2.595292 8.154971 24 C 6.362173 8.529323 4.247488 3.509260 7.352743 25 C 5.552902 7.738118 2.868413 4.832015 6.673134 26 C 3.993109 4.275820 4.420633 11.308239 4.589702 27 C 4.333171 4.331869 5.187482 11.481970 4.665097 28 C 5.394943 4.861475 6.538535 12.796467 5.475983 29 C 6.088769 5.318875 7.208884 13.881499 6.153427 30 C 5.852623 5.269431 6.681966 13.747326 6.096227 31 C 4.873273 4.766515 5.351290 12.525974 5.363072 32 H 2.099298 2.151365 6.393722 9.637904 1.080838 33 H 3.231557 2.148738 6.124037 12.220127 3.147828 34 H 3.266592 5.015795 1.926277 8.129212 4.389334 35 H 5.106457 6.101051 3.316514 10.930706 6.141689 36 H 6.955617 8.969524 3.347923 7.718677 8.262846 37 H 6.896780 9.102035 4.065897 5.634859 8.114962 38 H 8.057069 10.296332 5.827893 3.491330 9.114404 39 H 6.622964 8.677234 4.887577 3.492274 7.491430 40 H 5.164699 7.235197 2.525352 5.645526 6.255437 41 H 4.125996 4.411581 4.937717 10.680981 4.472366 42 H 7.024808 6.025642 8.283588 14.883989 6.961107 43 H 6.651674 5.946732 7.440756 14.657059 6.869674 44 H 3.262683 3.968858 4.036925 10.875056 4.124970 45 H 2.522448 4.196099 2.737447 9.113398 3.756080 46 H 5.645111 6.909994 3.002147 9.651511 6.643012 47 H 6.656269 7.875393 3.486540 10.576377 7.732241 48 H 6.074647 6.860952 4.184790 11.331464 6.938729 11 12 13 14 15 11 C 0.000000 12 C 2.522689 0.000000 13 C 3.345992 1.553545 0.000000 14 C 4.760536 2.549276 1.563839 0.000000 15 C 5.839118 3.921328 2.560274 1.535515 0.000000 16 C 5.442999 2.968024 2.521213 1.506478 2.487514 17 C 7.220717 4.774846 4.810213 3.917136 4.683982 18 C 6.668246 4.355237 4.256232 3.668882 4.359665 19 C 10.329869 8.891735 8.888860 8.909341 9.277139 20 C 7.372288 5.318688 5.261188 4.931380 5.495100 21 C 8.341139 6.338787 6.492001 6.137572 6.787065 22 C 9.211910 7.410308 7.554010 7.334028 7.902511 23 C 9.215108 7.603496 7.587605 7.528073 7.942564 24 C 8.347777 6.779578 6.569506 6.589121 6.879304 25 C 7.383619 5.594380 5.321949 5.229744 5.568214 26 C 3.218270 2.512419 1.526216 2.538096 3.003524 27 C 3.605755 3.567790 2.533158 3.629240 3.682293 28 C 4.237401 4.702560 3.806444 4.778934 4.684942 29 C 4.539630 5.064406 4.351028 5.133795 5.126145 30 C 4.232454 4.383429 3.849073 4.427624 4.658860 31 C 3.575485 3.107892 2.562993 3.125099 3.625081 32 H 3.131893 4.461690 5.200851 6.636344 7.615643 33 H 1.080478 2.854922 3.538883 4.812992 5.838190 34 H 4.374700 2.655314 1.924565 2.488079 3.075832 35 H 4.872794 2.750090 2.166487 1.092112 2.154495 36 H 8.144653 5.732827 5.869226 4.953808 5.683909 37 H 8.579516 6.488295 6.781360 6.303573 7.067017 38 H 10.039718 8.262715 8.510449 8.263431 8.882894 39 H 8.601154 7.242680 6.914120 7.064336 7.216403 40 H 6.850931 5.128706 4.618893 4.608253 4.789598 41 H 3.912810 3.807894 2.725423 3.871144 3.833108 42 H 5.363131 6.108987 5.433881 6.185444 6.094002 43 H 4.887266 5.066497 4.698354 5.102198 5.371897 44 H 2.733742 1.090370 2.190336 2.807915 4.226848 45 H 3.309052 1.090314 2.180508 2.761893 4.198644 46 H 6.023363 4.220513 2.781804 2.169510 1.092031 47 H 6.795296 4.715390 3.510910 2.171530 1.092349 48 H 5.800415 4.242386 2.824853 2.173986 1.092278 16 17 18 19 20 16 C 0.000000 17 C 2.431304 0.000000 18 C 2.226551 1.365995 0.000000 19 C 7.734877 6.613679 5.702195 0.000000 20 C 3.596559 2.537517 1.474675 4.227601 0.000000 21 C 4.716957 3.034729 2.503546 3.719580 1.400249 22 C 5.972926 4.411602 3.775459 2.453546 2.420879 23 C 6.316428 5.202736 4.266769 1.435433 2.792168 24 C 5.538439 4.939398 3.764800 2.453793 2.421012 25 C 4.155821 3.756692 2.486855 3.720108 1.399864 26 C 3.866637 6.243125 5.748611 10.258970 6.749668 27 C 4.882204 7.240932 6.555062 10.498554 7.364219 28 C 6.137868 8.534782 7.909089 11.834417 8.745734 29 C 6.585728 8.991397 8.551403 12.879920 9.539376 30 C 5.874180 8.214096 7.955375 12.694213 9.079989 31 C 4.527780 6.848274 6.598250 11.451453 7.747386 32 H 6.812090 8.021342 7.119061 8.896060 7.198974 33 H 5.697746 7.609045 7.193439 11.234961 8.049771 34 H 2.453050 4.195365 3.175607 7.072091 3.772425 35 H 2.120046 4.267287 4.329110 9.790041 5.699079 36 H 3.489707 1.079779 2.208781 6.611429 2.940079 37 H 4.822959 2.753469 2.729237 4.584728 2.161145 38 H 6.859540 5.077073 4.648607 2.675371 3.403670 39 H 6.179862 5.875753 4.633380 2.675762 3.403980 40 H 3.778579 4.023114 2.686516 4.593600 2.150939 41 H 4.904124 7.143544 6.283621 9.740663 6.905720 42 H 7.650914 10.059202 9.629242 13.898580 10.611276 43 H 6.517769 8.773149 8.654885 13.585947 9.854573 44 H 3.356310 5.095639 4.951254 9.787967 6.059502 45 H 2.579427 3.930812 3.509019 8.029967 4.423362 46 H 2.771794 4.805796 4.202381 8.590516 5.102842 47 H 2.697436 4.501067 4.416702 9.468490 5.611675 48 H 3.440355 5.716480 5.412488 10.249686 6.538476 21 22 23 24 25 21 C 0.000000 22 C 1.385598 0.000000 23 C 2.407633 1.399687 0.000000 24 C 2.789233 2.426702 1.399142 0.000000 25 C 2.414393 2.789156 2.407570 1.386118 0.000000 26 C 8.006091 9.042653 8.998211 7.904784 6.702581 27 C 8.679182 9.581450 9.337883 8.131952 7.056751 28 C 10.062375 10.964752 10.698406 9.472333 8.421546 29 C 10.818556 11.820618 11.681144 10.510538 9.378254 30 C 10.293982 11.396584 11.419699 10.343200 9.121294 31 C 8.937484 10.064517 10.147809 9.121943 7.867632 32 H 7.957614 8.391206 8.115050 7.365748 6.877461 33 H 9.047182 10.005504 10.067603 9.182597 8.135132 34 H 5.091944 5.978564 5.818399 4.709172 3.526753 35 H 6.793434 8.061509 8.385712 7.534626 6.162372 36 H 2.942533 4.261923 5.272434 5.281599 4.281409 37 H 1.084398 2.133390 3.385682 3.873396 3.401983 38 H 2.146842 1.083862 2.157581 3.408482 3.872992 39 H 3.873208 3.408590 2.157020 1.083982 2.147633 40 H 3.395687 3.872707 3.390748 2.142438 1.083568 41 H 8.239369 9.026710 8.651208 7.392530 6.419167 42 H 11.896557 12.887476 12.719996 11.529746 10.419389 43 H 11.021564 12.176339 12.282812 11.252655 9.998010 44 H 6.997044 8.149349 8.469511 7.717397 6.493210 45 H 5.341936 6.429336 6.724671 6.024070 4.851283 46 H 6.461534 7.448690 7.319121 6.159510 4.928035 47 H 6.816908 7.974500 8.117486 7.145099 5.828744 48 H 7.844085 8.946223 8.938080 7.824705 6.542628 26 27 28 29 30 26 C 0.000000 27 C 1.393750 0.000000 28 C 2.405786 1.385305 0.000000 29 C 2.825213 2.428906 1.384948 0.000000 30 C 2.443022 2.785971 2.380727 1.390393 0.000000 31 C 1.394884 2.378965 2.720494 2.394067 1.384313 32 H 5.559824 5.492855 6.270375 7.037788 7.091218 33 H 3.049758 3.543490 3.918299 3.899826 3.445995 34 H 3.196782 3.609145 4.993483 5.876992 5.634952 35 H 2.758446 4.040130 4.998652 5.055720 4.099501 36 H 7.296768 8.316121 9.604937 10.031182 9.209399 37 H 8.304881 9.118676 10.487489 11.129296 10.480396 38 H 10.014048 10.597660 11.981845 12.807582 12.337825 39 H 8.131742 8.174466 9.461800 10.592812 10.567102 40 H 5.898001 6.137370 7.480445 8.486063 8.320127 41 H 2.146036 1.081633 2.145993 3.402903 3.867498 42 H 3.908191 3.404877 2.147692 1.083160 2.162226 43 H 3.410125 3.868865 3.377267 2.162209 1.083387 44 H 2.752657 3.992912 4.928466 4.987724 4.059038 45 H 3.461359 4.469163 5.690083 6.121662 5.430987 46 H 3.332431 3.678425 4.770664 5.476142 5.248325 47 H 4.010173 4.742957 5.666666 5.989899 5.425486 48 H 2.668748 3.205811 3.956589 4.270885 3.875601 31 32 33 34 35 31 C 0.000000 32 H 6.399928 0.000000 33 H 2.983882 4.162708 0.000000 34 H 4.434793 5.025147 4.939732 0.000000 35 H 2.823868 7.125638 4.718016 3.490948 0.000000 36 H 7.845923 8.835410 8.537850 5.235593 5.212356 37 H 9.101738 8.415670 9.219060 5.622531 6.806397 38 H 10.991117 9.137921 10.837395 6.999343 8.928306 39 H 9.422317 7.413275 9.462570 4.995687 8.072080 40 H 7.124475 6.524112 7.562652 2.751971 5.623727 41 H 3.367022 5.154768 4.126466 3.169552 4.522616 42 H 3.386797 7.796241 4.661837 6.930404 6.063002 43 H 2.135601 7.883785 3.961852 6.556522 4.572200 44 H 2.821660 5.161033 2.696271 3.633695 2.562680 45 H 4.113847 4.605373 3.796737 2.539865 3.070319 46 H 4.258986 7.389710 6.180132 2.647844 3.061399 47 H 4.432671 8.586400 6.758207 3.889058 2.512472 48 H 3.076774 7.833275 5.640753 3.742857 2.474041 36 37 38 39 40 36 H 0.000000 37 H 2.336343 0.000000 38 H 4.726784 2.457358 0.000000 39 H 6.291994 4.957336 4.303473 0.000000 40 H 4.747644 4.298110 4.956552 2.472100 0.000000 41 H 8.219281 8.790363 10.065231 7.332548 5.455067 42 H 11.095104 12.212364 13.878948 11.571252 9.507498 43 H 9.719401 11.124282 13.085813 11.528955 9.238375 44 H 5.985709 7.000613 8.945658 8.241954 6.075463 45 H 4.836312 5.447834 7.241465 6.598477 4.560746 46 H 5.816669 6.899010 8.475606 6.380801 4.040771 47 H 5.393052 7.007264 8.908269 7.556176 5.158054 48 H 6.714308 8.125809 9.936713 8.085745 5.700224 41 42 43 44 45 41 H 0.000000 42 H 4.287891 0.000000 43 H 4.950477 2.518498 0.000000 44 H 4.475728 5.984678 4.538824 0.000000 45 H 4.538533 7.176832 6.087535 1.771949 0.000000 46 H 3.518014 6.436010 6.082757 4.762081 4.411287 47 H 4.911820 6.909340 6.005913 4.906888 4.853006 48 H 3.563795 5.172110 4.573806 4.424146 4.756247 46 47 48 46 H 0.000000 47 H 1.775959 0.000000 48 H 1.774633 1.771163 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2319136 0.0729734 0.0655468 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.4799023949 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4374458943 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-13308.chk" B after Tr= -0.000216 -0.000050 0.000092 Rot= 1.000000 0.000003 -0.000002 0.000005 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 7.55D-15 for 3659. Iteration 1 A*A^-1 deviation from orthogonality is 2.46D-15 for 3639 3503. Iteration 1 A^-1*A deviation from unit magnitude is 7.77D-15 for 3659. Iteration 1 A^-1*A deviation from orthogonality is 2.16D-15 for 2802 2683. Error on total polarization charges = 0.01037 SCF Done: E(RwB97XD) = -1794.99735037 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 0.000004444 0.000002056 -0.000001774 2 9 -0.000000651 0.000001967 0.000002900 3 9 -0.000005406 0.000000694 0.000002342 4 8 -0.000004948 0.000002845 -0.000005195 5 7 0.000009456 -0.000005059 0.000000318 6 7 -0.000001847 -0.000003924 0.000000565 7 7 -0.000003495 -0.000001690 0.000000835 8 7 0.000000872 -0.000001067 0.000005020 9 7 -0.000000199 -0.000004025 -0.000001303 10 6 0.000000436 -0.000001323 -0.000001897 11 6 0.000005377 0.000006445 -0.000004021 12 6 -0.000002380 0.000006201 0.000004743 13 6 0.000007296 -0.000008100 0.000002379 14 6 -0.000000886 0.000002385 0.000000141 15 6 -0.000001872 0.000000672 -0.000000744 16 6 -0.000008524 0.000003732 -0.000002933 17 6 0.000001580 -0.000000501 0.000002254 18 6 -0.000000074 0.000001184 0.000000751 19 6 0.000002252 -0.000002118 -0.000000872 20 6 0.000001531 -0.000000176 -0.000000226 21 6 0.000000065 -0.000000427 0.000000417 22 6 -0.000000290 -0.000000436 0.000000455 23 6 -0.000000756 -0.000002271 -0.000001741 24 6 0.000000175 -0.000002719 -0.000001137 25 6 -0.000002717 0.000000098 -0.000001055 26 6 -0.000001817 0.000000726 -0.000001042 27 6 -0.000003483 0.000000955 0.000001699 28 6 0.000006260 -0.000001124 -0.000006093 29 6 -0.000002234 -0.000000522 0.000001479 30 6 -0.000001862 0.000001565 0.000002888 31 6 0.000002712 0.000000585 -0.000001038 32 1 0.000001679 -0.000003212 -0.000001026 33 1 0.000002038 -0.000001765 0.000000101 34 1 -0.000002174 0.000002148 -0.000000197 35 1 0.000000371 0.000002928 0.000000592 36 1 0.000000349 0.000001188 0.000000147 37 1 0.000001394 0.000000302 -0.000000633 38 1 0.000001961 -0.000001370 -0.000000340 39 1 -0.000001050 -0.000002476 -0.000001063 40 1 -0.000001504 -0.000001584 -0.000000273 41 1 -0.000000437 -0.000000834 -0.000000076 42 1 -0.000000561 0.000001025 -0.000000011 43 1 0.000000484 0.000001868 0.000001127 44 1 0.000002046 0.000000667 0.000000679 45 1 0.000001549 -0.000000228 0.000000722 46 1 -0.000001292 0.000000471 0.000000038 47 1 -0.000001773 0.000002325 0.000000859 48 1 -0.000002096 0.000001922 0.000001239 ------------------------------------------------------------------- Cartesian Forces: Max 0.000009456 RMS 0.000002631 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000009112 RMS 0.000001409 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 43 42 45 44 46 47 48 49 50 DE= 1.66D-09 DEPred=-1.21D-09 R=-1.38D+00 Trust test=-1.38D+00 RLast= 9.35D-04 DXMaxT set to 5.00D-02 ITU= -1 0 1 -1 0 0 0 0 0 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 ITU= 0 0 -1 0 -1 0 0 0 -1 0 0 0 -1 0 0 0 0 0 0 -1 ITU= 0 1 -1 1 1 1 0 -1 0 0 Eigenvalues --- 0.00000 0.00001 0.00055 0.00256 0.00321 Eigenvalues --- 0.00540 0.00700 0.00709 0.01160 0.01392 Eigenvalues --- 0.01625 0.01731 0.01858 0.01954 0.02015 Eigenvalues --- 0.02088 0.02148 0.02151 0.02167 0.02186 Eigenvalues --- 0.02194 0.02224 0.02226 0.02236 0.02243 Eigenvalues --- 0.02251 0.02264 0.02299 0.02313 0.02425 Eigenvalues --- 0.02445 0.02641 0.02786 0.03769 0.04057 Eigenvalues --- 0.04474 0.04705 0.04804 0.05073 0.05487 Eigenvalues --- 0.05570 0.05854 0.06210 0.06505 0.06718 Eigenvalues --- 0.07519 0.08033 0.08410 0.09191 0.11133 Eigenvalues --- 0.13314 0.13946 0.14902 0.15104 0.15762 Eigenvalues --- 0.15843 0.15883 0.15955 0.16000 0.16003 Eigenvalues --- 0.16011 0.16043 0.16062 0.16726 0.17250 Eigenvalues --- 0.17945 0.19438 0.20130 0.20900 0.21362 Eigenvalues --- 0.21956 0.22189 0.22595 0.22875 0.23296 Eigenvalues --- 0.23508 0.23853 0.24284 0.24748 0.24904 Eigenvalues --- 0.25109 0.25350 0.25722 0.25965 0.27017 Eigenvalues --- 0.27979 0.28538 0.29146 0.29672 0.30693 Eigenvalues --- 0.32359 0.33066 0.33578 0.34285 0.34527 Eigenvalues --- 0.34581 0.34818 0.34840 0.34945 0.35428 Eigenvalues --- 0.35496 0.35515 0.35536 0.35580 0.35609 Eigenvalues --- 0.35898 0.36099 0.36330 0.36636 0.37376 Eigenvalues --- 0.37711 0.38184 0.38315 0.41215 0.42383 Eigenvalues --- 0.43088 0.43386 0.43907 0.44763 0.45570 Eigenvalues --- 0.45911 0.46665 0.46944 0.47248 0.47262 Eigenvalues --- 0.47930 0.48458 0.49316 0.50731 0.52465 Eigenvalues --- 0.52792 0.53676 0.55078 0.55946 0.59442 Eigenvalues --- 0.62618 0.67120 1.26799 Eigenvalue 1 is 2.54D-08 Eigenvector: D65 D67 D63 D66 D68 1 -0.30774 -0.30477 -0.30268 -0.21998 -0.21701 D64 D36 D33 D30 D37 1 -0.21492 -0.20794 -0.20044 -0.18045 -0.17840 Eigenvalue 2 is 1.07D-05 Eigenvector: D65 D63 D67 D66 D64 1 0.29287 0.28933 0.27197 0.23517 0.23163 D73 D36 D68 D75 D30 1 -0.22394 -0.22248 0.21427 -0.20233 -0.19858 En-DIIS/RFO-DIIS IScMMF= 0 using points: 50 49 48 47 46 RFO step: Lambda=-1.13050779D-09. DidBck=T Rises=F RFO-DIIS coefs: 0.02208 0.03422 0.00602 0.00001 0.93767 Iteration 1 RMS(Cart)= 0.00018448 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27541 0.00000 -0.00002 0.00000 -0.00003 3.27539 R2 3.24656 0.00000 0.00001 0.00000 0.00001 3.24657 R3 2.55985 0.00000 0.00000 0.00000 0.00001 2.55986 R4 2.54148 -0.00001 -0.00001 0.00000 -0.00002 2.54146 R5 2.65409 -0.00001 -0.00003 -0.00001 -0.00003 2.65406 R6 1.84110 0.00000 0.00000 0.00000 0.00000 1.84110 R7 2.55560 0.00000 -0.00001 0.00000 -0.00002 2.55558 R8 2.54012 0.00000 0.00001 0.00000 0.00001 2.54013 R9 2.73568 0.00000 0.00000 0.00000 0.00000 2.73568 R10 2.49454 0.00000 0.00000 0.00000 0.00000 2.49454 R11 2.56897 0.00000 0.00000 0.00000 0.00000 2.56897 R12 2.49731 -0.00001 -0.00001 0.00000 -0.00001 2.49730 R13 2.46221 0.00001 0.00002 0.00001 0.00002 2.46223 R14 2.60716 0.00000 0.00000 0.00000 0.00000 2.60716 R15 2.19181 0.00000 0.00000 0.00000 0.00000 2.19182 R16 2.04249 0.00000 0.00000 0.00000 0.00000 2.04249 R17 2.04181 0.00000 0.00000 0.00000 0.00000 2.04181 R18 2.93577 0.00000 0.00002 0.00001 0.00002 2.93580 R19 2.06050 0.00000 0.00000 0.00000 0.00000 2.06050 R20 2.06040 0.00000 0.00000 0.00000 0.00000 2.06040 R21 2.95523 0.00000 0.00000 -0.00001 -0.00001 2.95522 R22 2.88413 0.00000 0.00000 0.00000 0.00000 2.88413 R23 2.90170 0.00000 0.00000 0.00000 0.00000 2.90171 R24 2.84683 0.00000 0.00000 0.00000 0.00001 2.84684 R25 2.06379 0.00000 0.00000 0.00000 0.00000 2.06379 R26 2.06364 0.00000 0.00000 0.00000 0.00000 2.06364 R27 2.06424 0.00000 0.00000 0.00000 0.00000 2.06424 R28 2.06411 0.00000 0.00000 0.00000 0.00000 2.06410 R29 2.58136 0.00000 0.00000 0.00000 -0.00001 2.58135 R30 2.04049 0.00000 0.00000 0.00000 0.00000 2.04049 R31 2.78673 0.00000 0.00000 0.00000 0.00000 2.78674 R32 2.71258 0.00000 0.00001 0.00000 0.00000 2.71258 R33 2.64609 0.00000 0.00000 0.00000 0.00000 2.64609 R34 2.64536 0.00000 0.00000 0.00000 -0.00001 2.64535 R35 2.61840 0.00000 0.00000 0.00000 0.00001 2.61841 R36 2.04922 0.00000 0.00000 0.00000 0.00000 2.04922 R37 2.64503 0.00000 0.00000 0.00000 0.00000 2.64503 R38 2.04820 0.00000 0.00000 0.00000 0.00000 2.04820 R39 2.64400 0.00000 0.00000 0.00000 0.00000 2.64399 R40 2.61938 0.00000 0.00000 0.00000 0.00001 2.61939 R41 2.04843 0.00000 0.00000 0.00000 0.00000 2.04843 R42 2.04765 0.00000 0.00000 0.00000 0.00000 2.04765 R43 2.63381 0.00000 0.00000 0.00000 0.00000 2.63380 R44 2.63595 0.00000 0.00000 0.00000 0.00000 2.63595 R45 2.61785 0.00000 0.00001 0.00000 0.00001 2.61785 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61717 0.00000 0.00000 0.00000 0.00000 2.61717 R48 2.62746 0.00000 0.00000 0.00000 0.00000 2.62747 R49 2.04688 0.00000 0.00000 0.00000 0.00000 2.04688 R50 2.61597 0.00000 0.00000 0.00000 -0.00001 2.61597 R51 2.04730 0.00000 0.00000 0.00000 0.00000 2.04730 A1 1.56332 0.00000 0.00001 0.00000 0.00001 1.56333 A2 1.86065 0.00000 -0.00002 -0.00001 -0.00002 1.86063 A3 1.91278 0.00000 0.00001 0.00000 0.00001 1.91280 A4 2.11299 0.00000 -0.00001 -0.00001 -0.00001 2.11297 A5 2.25553 0.00000 0.00001 0.00000 0.00001 2.25554 A6 1.78838 0.00000 -0.00001 0.00000 -0.00001 1.78837 A7 1.78571 0.00000 0.00000 0.00000 0.00000 1.78572 A8 1.95766 0.00000 0.00000 0.00000 0.00000 1.95766 A9 2.00893 0.00000 0.00000 0.00000 0.00000 2.00894 A10 2.12277 0.00000 -0.00001 0.00000 -0.00001 2.12276 A11 2.15146 0.00000 0.00000 0.00000 0.00001 2.15146 A12 1.92895 0.00000 -0.00001 0.00000 -0.00001 1.92894 A13 2.14438 0.00000 -0.00001 0.00000 -0.00001 2.14437 A14 2.20984 0.00000 0.00002 0.00000 0.00002 2.20986 A15 1.95451 0.00000 -0.00002 0.00000 -0.00002 1.95449 A16 1.90064 0.00000 0.00001 0.00000 0.00001 1.90065 A17 1.86028 0.00000 0.00000 0.00000 0.00000 1.86027 A18 1.93133 0.00000 0.00000 0.00001 0.00001 1.93134 A19 1.91787 0.00000 0.00000 -0.00001 -0.00001 1.91786 A20 1.89708 0.00000 0.00001 0.00000 0.00001 1.89709 A21 1.91353 0.00000 0.00001 0.00000 0.00001 1.91354 A22 1.92944 0.00000 0.00001 0.00000 0.00001 1.92945 A23 1.86964 0.00000 0.00000 0.00001 0.00001 1.86965 A24 1.91501 0.00000 0.00000 0.00000 -0.00001 1.91501 A25 1.90811 0.00000 -0.00002 0.00001 -0.00001 1.90810 A26 1.92753 0.00000 0.00000 -0.00001 0.00000 1.92753 A27 1.94413 0.00000 -0.00001 0.00000 -0.00001 1.94412 A28 1.92663 0.00000 0.00000 0.00001 0.00001 1.92664 A29 1.88490 0.00000 -0.00001 -0.00001 -0.00001 1.88489 A30 1.91483 0.00000 0.00001 0.00000 0.00000 1.91483 A31 1.90222 0.00000 0.00000 0.00000 0.00000 1.90222 A32 1.88994 0.00000 0.00000 0.00000 0.00001 1.88995 A33 1.92285 0.00000 0.00000 0.00000 0.00000 1.92285 A34 1.92531 0.00000 0.00000 0.00000 0.00000 1.92531 A35 1.92878 0.00000 -0.00001 0.00000 -0.00001 1.92877 A36 1.89866 0.00000 0.00000 0.00000 0.00001 1.89867 A37 1.89667 0.00000 0.00000 0.00000 0.00001 1.89668 A38 1.89083 0.00000 0.00000 0.00000 0.00000 1.89083 A39 1.98478 0.00000 -0.00001 0.00000 -0.00001 1.98477 A40 2.14638 0.00000 0.00000 -0.00001 0.00000 2.14638 A41 2.15193 0.00000 0.00000 0.00001 0.00001 2.15194 A42 1.92596 0.00000 -0.00001 0.00000 -0.00001 1.92595 A43 2.10972 0.00000 0.00001 0.00000 0.00001 2.10973 A44 2.24729 0.00000 0.00000 0.00000 0.00000 2.24729 A45 1.99294 0.00000 0.00000 0.00000 0.00000 1.99295 A46 2.08174 0.00000 0.00001 0.00000 0.00001 2.08176 A47 2.20845 0.00000 -0.00001 -0.00001 -0.00002 2.20843 A48 2.11336 0.00000 0.00000 0.00000 -0.00001 2.11336 A49 2.09043 0.00000 0.00000 0.00000 0.00000 2.09043 A50 2.07938 0.00000 0.00001 0.00000 0.00001 2.07939 A51 2.10631 0.00000 0.00000 0.00000 0.00000 2.10631 A52 2.10030 0.00000 -0.00001 0.00000 -0.00002 2.10028 A53 2.07643 0.00000 0.00002 0.00000 0.00002 2.07645 A54 2.08794 0.00000 0.00000 0.00000 0.00000 2.08794 A55 2.09921 0.00000 0.00001 0.00000 0.00001 2.09922 A56 2.09600 0.00000 -0.00001 0.00000 -0.00001 2.09599 A57 2.09185 0.00000 0.00000 0.00000 0.00000 2.09184 A58 2.09286 0.00000 0.00000 0.00000 0.00000 2.09286 A59 2.09847 0.00000 0.00000 0.00000 0.00000 2.09847 A60 2.08789 0.00000 0.00000 0.00000 0.00000 2.08788 A61 2.09572 0.00000 0.00000 0.00000 0.00000 2.09572 A62 2.09958 0.00000 0.00000 0.00000 0.00000 2.09958 A63 2.10633 0.00000 0.00000 0.00000 0.00000 2.10633 A64 2.08527 0.00000 0.00000 0.00000 0.00000 2.08526 A65 2.09157 0.00000 0.00001 0.00000 0.00001 2.09158 A66 2.09925 0.00000 -0.00001 0.00000 -0.00001 2.09924 A67 2.13975 0.00000 0.00000 0.00000 0.00000 2.13976 A68 2.04377 0.00000 0.00000 0.00000 0.00000 2.04377 A69 2.09303 0.00000 0.00001 0.00000 0.00001 2.09304 A70 2.08884 0.00000 0.00000 0.00000 0.00000 2.08884 A71 2.10130 0.00000 0.00000 0.00000 0.00000 2.10130 A72 2.06890 0.00000 0.00000 0.00000 0.00000 2.06891 A73 2.07603 0.00000 0.00001 0.00000 0.00001 2.07604 A74 2.13826 0.00000 -0.00001 0.00000 -0.00002 2.13824 A75 2.06200 0.00000 0.00001 0.00000 0.00001 2.06201 A76 2.10255 0.00000 0.00000 0.00000 -0.00001 2.10255 A77 2.11863 0.00000 0.00000 0.00000 0.00000 2.11863 A78 2.08163 0.00000 0.00000 0.00000 0.00000 2.08163 A79 2.11829 0.00000 0.00000 0.00000 -0.00001 2.11828 A80 2.08327 0.00000 0.00001 0.00000 0.00001 2.08327 A81 2.08377 0.00000 0.00000 0.00000 -0.00001 2.08377 A82 2.05169 0.00000 0.00000 0.00000 0.00001 2.05170 A83 2.14768 0.00000 0.00000 0.00000 0.00000 2.14768 A84 3.14151 0.00000 -0.00001 0.00000 -0.00001 3.14150 A85 3.14187 0.00000 0.00002 0.00000 0.00002 3.14189 D1 0.00026 0.00000 0.00000 0.00000 0.00000 0.00025 D2 3.12761 0.00000 0.00001 -0.00002 -0.00002 3.12759 D3 0.00806 0.00000 0.00001 0.00000 0.00001 0.00807 D4 -3.11312 0.00000 0.00003 0.00000 0.00003 -3.11309 D5 1.26442 0.00000 -0.00007 -0.00003 -0.00009 1.26432 D6 -0.84902 0.00000 -0.00007 -0.00002 -0.00010 -0.84912 D7 -2.95004 0.00000 -0.00008 -0.00002 -0.00010 -2.95014 D8 0.00509 0.00000 -0.00001 0.00000 -0.00001 0.00508 D9 3.08654 0.00000 0.00012 0.00000 0.00012 3.08666 D10 -0.00609 0.00000 0.00001 -0.00001 0.00000 -0.00610 D11 -3.14013 0.00000 -0.00003 0.00001 -0.00002 -3.14015 D12 -3.08117 0.00000 -0.00013 -0.00001 -0.00014 -3.08131 D13 0.06798 0.00000 -0.00017 0.00001 -0.00016 0.06782 D14 -1.58260 0.00000 -0.00008 0.00001 -0.00007 -1.58267 D15 2.55895 0.00000 -0.00007 -0.00001 -0.00008 2.55887 D16 0.51526 0.00000 -0.00009 -0.00001 -0.00010 0.51516 D17 1.48583 0.00000 0.00008 0.00001 0.00008 1.48591 D18 -0.65581 0.00000 0.00008 -0.00001 0.00007 -0.65573 D19 -2.69950 0.00000 0.00007 -0.00001 0.00006 -2.69944 D20 -0.00263 0.00000 0.00001 0.00001 0.00002 -0.00261 D21 3.13198 0.00000 0.00002 0.00000 0.00002 3.13200 D22 -0.00085 0.00000 -0.00001 -0.00001 -0.00002 -0.00087 D23 -3.13533 0.00000 -0.00001 0.00000 -0.00002 -3.13535 D24 0.00412 0.00000 0.00000 0.00001 0.00001 0.00413 D25 3.13781 0.00000 0.00003 0.00000 0.00003 3.13784 D26 -0.00852 0.00000 0.00000 0.00000 0.00000 -0.00852 D27 -3.13582 0.00000 -0.00001 0.00003 0.00001 -3.13581 D28 0.01515 0.00000 0.00001 0.00000 0.00000 0.01515 D29 -3.13627 0.00000 -0.00002 0.00000 -0.00003 -3.13630 D30 0.95268 0.00000 -0.00005 0.00003 -0.00002 0.95266 D31 3.07481 0.00000 -0.00004 0.00002 -0.00001 3.07480 D32 -1.09206 0.00000 -0.00004 0.00001 -0.00003 -1.09209 D33 3.07679 0.00000 -0.00005 0.00004 -0.00001 3.07678 D34 -1.08427 0.00000 -0.00004 0.00003 0.00000 -1.08428 D35 1.03205 0.00000 -0.00004 0.00002 -0.00002 1.03202 D36 -1.11126 0.00000 -0.00004 0.00004 0.00000 -1.11125 D37 1.01087 0.00000 -0.00002 0.00003 0.00001 1.01088 D38 3.12719 0.00000 -0.00003 0.00003 -0.00001 3.12718 D39 -1.04228 0.00000 -0.00001 -0.00001 -0.00002 -1.04230 D40 1.08950 0.00000 -0.00001 -0.00001 -0.00002 1.08949 D41 -3.13056 0.00000 -0.00001 0.00000 -0.00001 -3.13057 D42 3.12835 0.00000 -0.00003 0.00000 -0.00003 3.12832 D43 -1.02305 0.00000 -0.00003 0.00000 -0.00003 -1.02308 D44 1.04007 0.00000 -0.00003 0.00000 -0.00002 1.04005 D45 1.02376 0.00000 -0.00001 0.00000 -0.00001 1.02375 D46 -3.12764 0.00000 0.00000 0.00000 0.00000 -3.12765 D47 -1.06452 0.00000 0.00000 0.00000 0.00000 -1.06452 D48 -0.02875 0.00000 -0.00005 0.00000 -0.00004 -0.02879 D49 -3.13848 0.00000 -0.00002 0.00000 -0.00001 -3.13850 D50 2.04349 0.00000 -0.00004 0.00001 -0.00003 2.04345 D51 -1.06624 0.00000 -0.00001 0.00001 -0.00001 -1.06625 D52 -2.13099 0.00000 -0.00006 0.00000 -0.00005 -2.13104 D53 1.04247 0.00000 -0.00003 0.00000 -0.00003 1.04244 D54 1.00708 0.00000 -0.00004 0.00001 -0.00003 1.00705 D55 3.10354 0.00000 -0.00003 0.00001 -0.00002 3.10352 D56 -1.08913 0.00000 -0.00003 0.00001 -0.00003 -1.08915 D57 -1.13151 0.00000 -0.00004 0.00000 -0.00003 -1.13155 D58 0.96495 0.00000 -0.00003 0.00000 -0.00003 0.96493 D59 3.05547 0.00000 -0.00004 0.00000 -0.00003 3.05543 D60 3.08505 0.00000 -0.00005 0.00000 -0.00004 3.08501 D61 -1.10167 0.00000 -0.00004 0.00000 -0.00004 -1.10171 D62 0.98885 0.00000 -0.00004 0.00000 -0.00004 0.98880 D63 2.36962 0.00000 0.00006 0.00007 0.00013 2.36976 D64 -0.78757 0.00000 0.00007 0.00005 0.00012 -0.78745 D65 -1.76462 0.00000 0.00006 0.00007 0.00013 -1.76449 D66 1.36137 0.00000 0.00007 0.00005 0.00012 1.36149 D67 0.30959 0.00000 0.00007 0.00007 0.00014 0.30973 D68 -2.84760 0.00000 0.00008 0.00005 0.00013 -2.84747 D69 -0.01465 0.00000 -0.00001 0.00000 -0.00001 -0.01466 D70 3.13761 0.00000 0.00002 0.00000 0.00003 3.13764 D71 3.10448 0.00000 -0.00003 0.00000 -0.00003 3.10445 D72 -0.02645 0.00000 0.00000 0.00000 0.00000 -0.02645 D73 2.83237 0.00000 -0.00039 0.00003 -0.00036 2.83201 D74 -0.30699 0.00000 -0.00041 0.00003 -0.00038 -0.30738 D75 -0.32038 0.00000 -0.00043 0.00003 -0.00039 -0.32077 D76 2.82345 0.00000 -0.00044 0.00003 -0.00042 2.82303 D77 3.13261 0.00000 -0.00002 -0.00001 -0.00003 3.13258 D78 -0.02751 0.00000 -0.00003 0.00000 -0.00003 -0.02754 D79 -0.01121 0.00000 0.00000 0.00000 -0.00001 -0.01121 D80 3.11186 0.00000 -0.00002 0.00001 -0.00001 3.11186 D81 -3.13626 0.00000 0.00003 0.00000 0.00003 -3.13623 D82 -0.00116 0.00000 0.00001 0.00000 0.00002 -0.00114 D83 0.00752 0.00000 0.00001 -0.00001 0.00000 0.00753 D84 -3.14056 0.00000 0.00000 0.00000 0.00000 -3.14057 D85 0.00729 0.00000 -0.00001 0.00001 0.00000 0.00729 D86 3.13922 0.00000 -0.00001 0.00001 0.00000 3.13922 D87 -3.11603 0.00000 0.00001 0.00000 0.00000 -3.11603 D88 0.01590 0.00000 0.00000 0.00000 0.00000 0.01590 D89 3.13797 0.00000 0.00001 0.00000 0.00001 3.13798 D90 0.00039 0.00000 0.00001 0.00000 0.00000 0.00040 D91 0.00602 0.00000 0.00001 0.00000 0.00001 0.00603 D92 -3.13156 0.00000 0.00001 -0.00001 0.00001 -3.13155 D93 -3.14159 0.00000 0.00000 -0.00002 -0.00001 3.14158 D94 0.00317 0.00000 0.00000 -0.00001 0.00000 0.00316 D95 -0.00402 0.00000 0.00000 -0.00001 0.00000 -0.00402 D96 3.14074 0.00000 0.00000 0.00000 0.00000 3.14074 D97 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 D98 -3.13508 0.00000 0.00000 0.00001 0.00001 -3.13507 D99 3.13842 0.00000 -0.00001 0.00000 -0.00001 3.13841 D100 0.00335 0.00000 0.00000 0.00000 0.00000 0.00334 D101 -3.10967 0.00000 0.00002 -0.00001 0.00001 -3.10966 D102 0.02719 0.00000 0.00001 0.00000 0.00001 0.02720 D103 0.00177 0.00000 -0.00001 0.00000 -0.00002 0.00175 D104 3.13863 0.00000 -0.00002 0.00000 -0.00002 3.13861 D105 -0.02214 0.00000 -0.00001 0.00001 0.00000 -0.02214 D106 3.10873 0.00000 -0.00001 0.00001 -0.00001 3.10872 D107 -3.13282 0.00000 0.00002 0.00000 0.00002 -3.13280 D108 -0.00195 0.00000 0.00002 0.00000 0.00002 -0.00193 D109 3.13918 0.00000 -0.00001 0.00000 -0.00001 3.13917 D110 -0.00043 0.00000 0.00000 0.00000 -0.00001 -0.00043 D111 0.00235 0.00000 0.00000 0.00000 0.00000 0.00235 D112 -3.13725 0.00000 0.00000 -0.00001 0.00000 -3.13725 D113 -3.14044 0.00000 0.00002 0.00000 0.00002 -3.14042 D114 0.00063 0.00000 0.00000 0.00000 0.00000 0.00062 D115 -0.00085 0.00000 0.00002 0.00001 0.00002 -0.00083 D116 3.14022 0.00000 0.00000 0.00000 0.00000 3.14022 D117 0.00070 0.00000 -0.00001 0.00000 -0.00002 0.00068 D118 3.14118 0.00000 -0.00002 0.00000 -0.00002 3.14116 D119 -3.14036 0.00000 0.00001 0.00000 0.00001 -3.14036 D120 0.00011 0.00000 0.00000 0.00000 0.00000 0.00012 D121 3.13177 0.00000 -0.00001 0.00000 -0.00001 3.13176 D122 0.00072 0.00000 0.00000 0.00000 -0.00001 0.00071 D123 -0.00873 0.00000 0.00000 0.00000 0.00000 -0.00873 D124 -3.13978 0.00000 0.00000 0.00000 0.00000 -3.13978 Item Value Threshold Converged? Maximum Force 0.000009 0.000002 NO RMS Force 0.000001 0.000001 NO Maximum Displacement 0.001123 0.000006 NO RMS Displacement 0.000184 0.000004 NO Predicted change in Energy=-3.119904D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992913 7.927602 6.677211 2 9 0 -2.007002 10.812387 2.835707 3 9 0 2.411949 9.469409 -0.000179 4 8 0 1.072991 8.393421 4.471191 5 7 0 1.117305 11.169688 5.084424 6 7 0 2.151824 10.906526 5.914713 7 7 0 2.699714 12.550825 4.462336 8 7 0 -0.511365 7.358214 6.486239 9 7 0 3.789770 4.281948 11.978671 10 6 0 3.071577 11.759287 5.503134 11 6 0 1.464122 12.145298 4.227266 12 6 0 -0.104838 10.396141 5.145321 13 6 0 -0.064467 9.169027 4.193426 14 6 0 -1.365190 8.319471 4.372168 15 6 0 -1.373789 7.104281 3.433526 16 6 0 -1.499374 7.859313 5.800360 17 6 0 -2.209277 7.235567 8.040504 18 6 0 -0.890945 7.007075 7.765320 19 6 0 2.997835 4.744292 11.268495 20 6 0 0.109686 6.428969 8.681400 21 6 0 -0.108456 6.398364 10.064214 22 6 0 0.832759 5.843535 10.916370 23 6 0 2.017508 5.316207 10.389662 24 6 0 2.251342 5.349046 9.010590 25 6 0 1.300658 5.902691 8.167374 26 6 0 0.062450 9.652392 2.751348 27 6 0 1.187948 9.325446 1.997097 28 6 0 1.313200 9.799665 0.701524 29 6 0 0.352878 10.600267 0.105790 30 6 0 -0.775635 10.932603 0.846877 31 6 0 -0.899275 10.457774 2.141312 32 1 0 4.042661 11.816599 5.974216 33 1 0 0.794643 12.524707 3.468795 34 1 0 0.904689 7.946534 5.320406 35 1 0 -2.219778 8.957085 4.135868 36 1 0 -2.757810 7.021900 8.945700 37 1 0 -1.011683 6.825401 10.485804 38 1 0 0.658120 5.825304 11.985914 39 1 0 3.170105 4.940635 8.605513 40 1 0 1.475526 5.924425 7.098230 41 1 0 1.961259 8.705409 2.430085 42 1 0 0.485359 10.953798 -0.909446 43 1 0 -1.558959 11.555891 0.432583 44 1 0 -0.946171 11.045176 4.900752 45 1 0 -0.210202 10.061418 6.177621 46 1 0 -0.494627 6.482343 3.614633 47 1 0 -2.270409 6.502943 3.599933 48 1 0 -1.365073 7.426709 2.389959 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.904199 0.000000 3 F 8.727958 5.419684 0.000000 4 O 4.649203 4.244121 4.789960 0.000000 5 N 5.471927 3.865965 5.515455 2.843533 0.000000 6 N 5.993639 5.175419 6.092530 3.092464 1.352355 7 N 7.660670 5.274586 5.430652 4.464338 2.190559 8 N 2.553184 5.243531 7.421357 2.764463 4.375498 9 N 9.348853 12.642903 13.126348 8.980387 10.105131 10 C 7.268996 5.814099 5.997091 4.048248 2.083777 11 C 6.607296 3.970112 5.092156 3.780089 1.344180 12 C 4.096504 3.020894 5.802519 2.419219 1.447659 13 C 4.035607 2.884003 4.879466 1.404467 2.488595 14 C 2.848906 2.997877 5.891227 2.441311 3.846274 15 C 3.717649 3.808989 5.631694 2.953873 5.045647 16 C 1.733260 4.215152 7.178936 2.944320 4.279971 17 C 1.718011 6.318581 9.539307 4.985369 5.939854 18 C 2.539610 6.326695 8.790631 4.078025 5.342997 19 C 8.191606 11.531786 12.233275 7.951384 9.113991 20 C 3.986075 7.607026 9.482326 4.744775 6.035557 21 C 4.704301 8.679827 10.820156 6.054583 7.004736 22 C 6.078616 9.902063 11.610851 6.935414 7.903194 23 C 6.760620 10.171869 11.196137 6.737185 7.951047 24 C 6.292520 9.279588 9.909447 5.591321 7.112010 25 C 4.975500 7.966957 8.981390 4.462884 6.105690 26 C 5.265221 2.373886 3.622779 2.358827 2.976264 27 C 6.429388 3.622425 2.346917 2.646323 3.596916 28 C 7.599741 4.074811 1.344882 4.030584 4.596210 29 C 7.843535 3.614759 2.351562 4.944235 5.069062 30 C 6.923811 2.342256 3.608203 4.795885 4.647175 31 C 5.599953 1.354619 4.065348 3.685067 3.638039 32 H 8.069560 6.888911 6.622834 4.774534 3.125370 33 H 6.765567 3.343958 4.897377 4.260258 2.133177 34 H 4.127055 4.781714 5.735818 0.974269 3.238767 35 H 2.848860 2.275486 6.230751 3.357452 4.114789 36 H 2.453897 7.229351 10.618167 6.047920 6.865137 37 H 4.432324 8.683934 11.343187 6.555923 7.251229 38 H 6.777317 10.756401 12.649975 7.952258 8.740930 39 H 7.114992 9.724740 9.754103 5.780332 7.444001 40 H 4.914969 7.361336 7.989444 3.627576 5.629966 41 H 6.571673 4.511206 2.587083 2.247770 3.718931 42 H 8.877703 4.500892 2.596522 5.987662 6.030957 43 H 7.363157 2.555101 4.506529 5.765304 5.380629 44 H 4.130887 2.333230 6.146474 3.360557 2.075373 45 H 3.542067 3.867924 6.737312 2.709373 2.045878 46 H 4.208277 4.652235 5.517030 2.615977 5.170088 47 H 3.467175 4.384602 6.609479 3.938441 5.954731 48 H 4.613165 3.474705 4.914395 3.348166 5.237579 6 7 8 9 10 6 N 0.000000 7 N 2.261261 0.000000 8 N 4.473224 6.431984 0.000000 9 N 9.129047 11.227548 7.624303 0.000000 10 C 1.320055 1.359439 5.759636 9.917610 0.000000 11 C 2.203399 1.321513 5.649928 11.283847 2.088242 12 C 2.438233 3.602033 3.345493 9.962229 3.475027 13 C 3.300556 4.376021 2.955631 9.967383 4.273119 14 C 4.630516 5.868213 2.474334 10.036637 5.726807 15 C 5.748331 6.878715 3.182345 10.375327 6.761186 16 C 4.757082 6.436841 1.302954 8.885049 6.015956 17 C 6.083924 8.071768 2.305144 7.760257 7.402007 18 C 5.280995 7.384829 1.379648 6.862050 6.588064 19 C 8.206817 10.361208 6.482056 1.159859 9.080473 20 C 5.645653 7.873110 2.463318 5.387459 6.876516 21 C 6.530754 8.781778 3.726333 4.831203 7.723701 22 C 7.238121 9.493567 4.871035 3.508696 8.325356 23 C 7.162045 9.377542 5.079538 2.595295 8.154907 24 C 6.362385 8.529552 4.247547 3.509269 7.352974 25 C 5.553137 7.738368 2.868483 4.832025 6.673383 26 C 3.993146 4.275927 4.420626 11.308319 4.589791 27 C 4.333195 4.331964 5.187491 11.482080 4.665183 28 C 5.394976 4.861585 6.538551 12.796587 5.476081 29 C 6.088808 5.319004 7.208880 13.881595 6.153533 30 C 5.852662 5.269557 6.681953 13.747399 6.096325 31 C 4.873308 4.766627 5.351274 12.526037 5.363157 32 H 2.099295 2.151366 6.393631 9.637863 1.080837 33 H 3.231557 2.148744 6.123992 12.220141 3.147829 34 H 3.266511 5.015764 1.926265 8.129291 4.389291 35 H 5.106418 6.101061 3.316520 10.930743 6.141676 36 H 6.955696 8.969622 3.347920 7.718617 8.262920 37 H 6.896248 9.101489 4.065800 5.634870 8.114385 38 H 8.056641 10.295871 5.827859 3.491308 9.113911 39 H 6.623380 8.677682 4.887662 3.492284 7.491894 40 H 5.165213 7.235727 2.525474 5.645544 6.255983 41 H 4.125998 4.411642 4.937731 10.681103 4.472428 42 H 7.024847 6.025770 8.283588 14.884095 6.961215 43 H 6.651716 5.946856 7.440745 14.657124 6.869768 44 H 3.262654 3.968836 4.036894 10.875079 4.124939 45 H 2.522399 4.196065 2.737381 9.113409 3.756031 46 H 5.645127 6.910057 3.002258 9.651679 6.643070 47 H 6.656267 7.875451 3.486615 10.576476 7.732279 48 H 6.074667 6.861035 4.184856 11.331608 6.938800 11 12 13 14 15 11 C 0.000000 12 C 2.522700 0.000000 13 C 3.346030 1.553557 0.000000 14 C 4.760562 2.549276 1.563834 0.000000 15 C 5.839146 3.921329 2.560264 1.535517 0.000000 16 C 5.443033 2.968047 2.521219 1.506481 2.487519 17 C 7.220811 4.774932 4.810248 3.917144 4.683965 18 C 6.668246 4.355241 4.256235 3.668893 4.359706 19 C 10.329864 8.891751 8.888902 8.909389 9.277251 20 C 7.372261 5.318677 5.261194 4.931403 5.495174 21 C 8.340876 6.338592 6.491892 6.137542 6.787151 22 C 9.211675 7.410150 7.553932 7.334018 7.902613 23 C 9.215088 7.603499 7.587634 7.528112 7.942666 24 C 8.347991 6.779753 6.569649 6.589210 6.879395 25 C 7.383855 5.594579 5.322103 5.229834 5.568286 26 C 3.218322 2.512420 1.526218 2.538089 3.003502 27 C 3.605758 3.567772 2.533154 3.629251 3.682309 28 C 4.237408 4.702546 3.806448 4.778951 4.684959 29 C 4.539664 5.064390 4.351022 5.133787 5.126122 30 C 4.232513 4.383421 3.849072 4.427608 4.658819 31 C 3.575554 3.107892 2.562995 3.125081 3.625037 32 H 3.131891 4.461673 5.200899 6.636363 7.615707 33 H 1.080477 2.854926 3.538890 4.813000 5.838181 34 H 4.374648 2.655254 1.924536 2.488090 3.075902 35 H 4.872799 2.750062 2.166472 1.092113 2.154499 36 H 8.144786 5.732944 5.869273 4.953814 5.683869 37 H 8.579057 6.487936 6.781138 6.303472 7.067074 38 H 10.039352 8.262468 8.510317 8.263400 8.883006 39 H 8.601547 7.242978 6.914352 7.064464 7.216495 40 H 6.851411 5.129098 4.619189 4.608397 4.789646 41 H 3.912780 3.807865 2.725414 3.871162 3.833152 42 H 5.363157 6.108970 5.433877 6.185439 6.093982 43 H 4.887334 5.066496 4.698358 5.102184 5.371850 44 H 2.733746 1.090368 2.190353 2.807925 4.226850 45 H 3.309049 1.090314 2.180511 2.761890 4.198649 46 H 6.023378 4.220516 2.781783 2.169512 1.092032 47 H 6.795325 4.715390 3.510901 2.171530 1.092349 48 H 5.800441 4.242373 2.824844 2.173978 1.092277 16 17 18 19 20 16 C 0.000000 17 C 2.431309 0.000000 18 C 2.226558 1.365992 0.000000 19 C 7.734904 6.613653 5.702195 0.000000 20 C 3.596574 2.537506 1.474677 4.227600 0.000000 21 C 4.716935 3.034759 2.503544 3.719582 1.400249 22 C 5.972919 4.411615 3.775460 2.453545 2.420880 23 C 6.316449 5.202711 4.266767 1.435436 2.792165 24 C 5.538490 4.939347 3.764801 2.453796 2.421010 25 C 4.155875 3.756634 2.486853 3.720114 1.399859 26 C 3.866640 6.243153 5.748616 10.259032 6.749682 27 C 4.882218 7.240960 6.555077 10.498642 7.364247 28 C 6.137888 8.534815 7.909111 11.834511 8.745768 29 C 6.585727 8.991415 8.551405 12.879993 9.539390 30 C 5.874173 8.214114 7.955371 12.694266 9.079993 31 C 4.527775 6.848298 6.598247 11.451498 7.747388 32 H 6.812084 8.021355 7.118992 8.895987 7.198868 33 H 5.697773 7.609143 7.193442 11.234956 8.049748 34 H 2.453056 4.195378 3.175609 7.072154 3.772441 35 H 2.120052 4.267308 4.329118 9.790071 5.699091 36 H 3.489711 1.079779 2.208778 6.611379 2.940060 37 H 4.822883 2.753536 2.729215 4.584742 2.161134 38 H 6.859522 5.077113 4.648613 2.675359 3.403675 39 H 6.179935 5.875688 4.633382 2.675761 3.403978 40 H 3.778661 4.023027 2.686508 4.593610 2.150933 41 H 4.904142 7.143571 6.283641 9.740761 6.905755 42 H 7.650915 10.059220 9.629247 13.898660 10.611293 43 H 6.517766 8.773173 8.654883 13.585994 9.854577 44 H 3.356345 5.095743 4.951269 9.787976 6.059497 45 H 2.579449 3.930912 3.509018 8.029964 4.423338 46 H 2.771816 4.805799 4.202454 8.590675 5.102957 47 H 2.697427 4.501016 4.416732 9.468584 5.611740 48 H 3.440352 5.716457 5.412523 10.249816 6.538550 21 22 23 24 25 21 C 0.000000 22 C 1.385601 0.000000 23 C 2.407634 1.399688 0.000000 24 C 2.789235 2.426704 1.399141 0.000000 25 C 2.414393 2.789159 2.407571 1.386122 0.000000 26 C 8.005993 9.042586 8.998256 7.904945 6.702743 27 C 8.679104 9.581404 9.337950 8.132136 7.056931 28 C 10.062302 10.964710 10.698479 9.472523 8.421727 29 C 10.818458 11.820552 11.681195 10.510706 9.378414 30 C 10.293870 11.396501 11.419733 10.343351 9.121441 31 C 8.937370 10.064432 10.147838 9.122086 7.867777 32 H 7.957206 8.390820 8.114956 7.365978 6.877706 33 H 9.046945 10.005293 10.067585 9.182787 8.135342 34 H 5.091857 5.978511 5.818448 4.709338 3.526941 35 H 6.793381 8.061476 8.385734 7.534704 6.162454 36 H 2.942609 4.261956 5.272388 5.281501 4.281306 37 H 1.084398 2.133405 3.385692 3.873398 3.401975 38 H 2.146850 1.083861 2.157576 3.408479 3.872995 39 H 3.873209 3.408589 2.157017 1.083981 2.147639 40 H 3.395685 3.872711 3.390752 2.142446 1.083569 41 H 8.239303 9.026676 8.651285 7.392724 6.419355 42 H 11.896462 12.887413 12.720053 11.529920 10.419552 43 H 11.021450 12.176252 12.282841 11.252800 9.998153 44 H 6.996854 8.149192 8.469511 7.717561 6.493398 45 H 5.341715 6.429156 6.724657 6.024231 4.851477 46 H 6.461677 7.448851 7.319269 6.159631 4.928133 47 H 6.817031 7.974630 8.117573 7.145132 5.828751 48 H 7.844156 8.946318 8.938195 7.824826 6.542728 26 27 28 29 30 26 C 0.000000 27 C 1.393748 0.000000 28 C 2.405793 1.385309 0.000000 29 C 2.825206 2.428900 1.384948 0.000000 30 C 2.443017 2.785968 2.380736 1.390395 0.000000 31 C 1.394882 2.378963 2.720504 2.394064 1.384309 32 H 5.559924 5.492969 6.270508 7.037925 7.091335 33 H 3.049759 3.543424 3.918232 3.899798 3.446015 34 H 3.196777 3.609158 4.993501 5.876991 5.634941 35 H 2.758426 4.040127 4.998659 5.055703 4.099473 36 H 7.296805 8.316154 9.604975 10.031207 9.209428 37 H 8.304665 9.118484 10.487300 11.129077 10.480160 38 H 10.013923 10.597555 11.981742 12.807451 12.337678 39 H 8.132001 8.174758 9.462099 10.593087 10.567354 40 H 5.898297 6.137687 7.480754 8.486345 8.320396 41 H 2.146034 1.081635 2.145996 3.402899 3.867496 42 H 3.908186 3.404872 2.147689 1.083161 2.162226 43 H 3.410123 3.868861 3.377271 2.162206 1.083386 44 H 2.752653 3.992887 4.928445 4.987698 4.059022 45 H 3.461357 4.469145 5.690071 6.121646 5.430977 46 H 3.332389 3.678412 4.770647 5.476089 5.248263 47 H 4.010157 4.742978 5.666692 5.989887 5.425455 48 H 2.668724 3.205847 3.956624 4.270861 3.875542 31 32 33 34 35 31 C 0.000000 32 H 6.400023 0.000000 33 H 2.983921 4.162712 0.000000 34 H 4.434778 5.025111 4.939660 0.000000 35 H 2.823835 7.125622 4.718013 3.490937 0.000000 36 H 7.845959 8.835455 8.537992 5.235609 5.212380 37 H 9.101501 8.415039 9.218640 5.622345 6.806266 38 H 10.990971 9.137355 10.837064 6.999243 8.928246 39 H 9.422556 7.413768 9.462919 4.995945 8.072202 40 H 7.124743 6.524669 7.563076 2.752351 5.623867 41 H 3.367020 5.154863 4.126372 3.169573 4.522622 42 H 3.386794 7.796386 4.661803 6.930407 6.062988 43 H 2.135603 7.883896 3.961897 6.556511 4.572175 44 H 2.821657 5.160995 2.696284 3.633645 2.562663 45 H 4.113844 4.605310 3.796742 2.539790 3.070293 46 H 4.258928 7.389784 6.180101 2.647943 3.061402 47 H 4.432637 8.586444 6.758209 3.889117 2.512490 48 H 3.076710 7.833366 5.640730 3.742935 2.474019 36 37 38 39 40 36 H 0.000000 37 H 2.336556 0.000000 38 H 4.726872 2.457390 0.000000 39 H 6.291866 4.957338 4.303466 0.000000 40 H 4.747497 4.298096 4.956555 2.472114 0.000000 41 H 8.219310 8.790190 10.065141 7.332854 5.455400 42 H 11.095128 12.212147 13.878819 11.571536 9.507781 43 H 9.719438 11.124041 13.085661 11.529200 9.238633 44 H 5.985849 7.000257 8.945409 8.242233 6.075822 45 H 4.836449 5.447441 7.241196 6.598754 4.561130 46 H 5.816648 6.899132 8.475781 6.380909 4.040818 47 H 5.392968 7.007396 8.908432 7.556179 5.157983 48 H 6.714263 8.125834 9.936809 8.085884 5.700322 41 42 43 44 45 41 H 0.000000 42 H 4.287890 0.000000 43 H 4.950474 2.518491 0.000000 44 H 4.475696 5.984649 4.538818 0.000000 45 H 4.538506 7.176815 6.087533 1.771955 0.000000 46 H 3.518033 6.435960 6.082692 4.762084 4.411302 47 H 4.911865 6.909332 6.005876 4.906895 4.853006 48 H 3.563869 5.172091 4.573735 4.424123 4.756238 46 47 48 46 H 0.000000 47 H 1.775963 0.000000 48 H 1.774636 1.771163 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2319129 0.0729730 0.0655464 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.4748600927 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4324039297 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-13308.chk" B after Tr= 0.000344 0.000011 -0.000069 Rot= 1.000000 -0.000002 0.000004 -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= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 6.00D-15 for 901. Iteration 1 A*A^-1 deviation from orthogonality is 3.20D-15 for 1331 711. Iteration 1 A^-1*A deviation from unit magnitude is 5.77D-15 for 901. Iteration 1 A^-1*A deviation from orthogonality is 2.72D-15 for 2802 2683. Error on total polarization charges = 0.01037 SCF Done: E(RwB97XD) = -1794.99735037 A.U. after 5 cycles NFock= 5 Conv=0.70D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000540 0.000002120 0.000001492 2 9 0.000000687 0.000001990 0.000000500 3 9 -0.000000355 -0.000000913 -0.000001547 4 8 0.000001058 -0.000001175 -0.000000253 5 7 0.000000147 -0.000000642 -0.000001297 6 7 0.000003891 -0.000000703 -0.000001032 7 7 0.000003154 -0.000002211 -0.000001666 8 7 -0.000002818 0.000000954 -0.000001741 9 7 -0.000000941 -0.000002732 -0.000002720 10 6 0.000001975 -0.000001340 0.000001348 11 6 0.000000165 -0.000000869 0.000001905 12 6 0.000001551 -0.000000911 -0.000000295 13 6 -0.000001992 0.000002962 0.000000952 14 6 -0.000000977 0.000001186 0.000000866 15 6 -0.000002383 0.000001356 0.000000913 16 6 0.000001993 0.000000348 0.000001242 17 6 -0.000000881 0.000001426 0.000000327 18 6 0.000000962 0.000000633 0.000000784 19 6 0.000002393 -0.000003336 0.000000036 20 6 -0.000000759 -0.000000106 0.000000433 21 6 0.000000497 -0.000001192 -0.000000128 22 6 -0.000001087 0.000000055 -0.000000633 23 6 -0.000000827 -0.000001870 -0.000001383 24 6 -0.000001627 -0.000001780 -0.000003247 25 6 0.000001416 -0.000000934 -0.000000562 26 6 0.000000467 0.000001169 0.000000940 27 6 -0.000000393 -0.000000374 -0.000000428 28 6 -0.000002501 -0.000000084 0.000001688 29 6 -0.000001165 0.000001487 -0.000000326 30 6 0.000000039 0.000000990 0.000000480 31 6 -0.000000241 0.000001187 0.000001551 32 1 0.000002470 -0.000002206 -0.000001078 33 1 0.000002008 0.000000062 0.000000182 34 1 0.000000311 -0.000000423 -0.000001008 35 1 -0.000000679 0.000001057 0.000001554 36 1 0.000000574 0.000001476 0.000001067 37 1 0.000001366 0.000000230 0.000000852 38 1 0.000000813 -0.000000987 -0.000000159 39 1 -0.000000604 -0.000002387 -0.000001751 40 1 -0.000000828 -0.000001113 -0.000000603 41 1 -0.000001169 -0.000000523 -0.000000452 42 1 -0.000000998 0.000000842 0.000000378 43 1 -0.000000294 0.000002006 0.000001319 44 1 0.000001177 0.000000823 0.000000283 45 1 0.000000730 0.000000715 0.000000623 46 1 -0.000002065 0.000000937 -0.000000050 47 1 -0.000001836 0.000001716 0.000000537 48 1 -0.000001885 0.000001084 0.000000105 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003891 RMS 0.000001370 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000002743 RMS 0.000000569 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 43 42 45 44 46 47 48 49 50 51 DE= -2.43D-09 DEPred=-3.12D-09 R= 7.80D-01 Trust test= 7.80D-01 RLast= 9.38D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 1 -1 0 0 0 0 0 -1 0 0 -1 -1 0 -1 -1 0 -1 ITU= -1 0 0 -1 0 -1 0 0 0 -1 0 0 0 -1 0 0 0 0 0 0 ITU= -1 0 1 -1 1 1 1 0 -1 0 0 Eigenvalues --- 0.00000 0.00013 0.00247 0.00271 0.00442 Eigenvalues --- 0.00594 0.00682 0.00791 0.01337 0.01518 Eigenvalues --- 0.01641 0.01808 0.01870 0.01931 0.02052 Eigenvalues --- 0.02101 0.02151 0.02168 0.02179 0.02203 Eigenvalues --- 0.02209 0.02224 0.02226 0.02244 0.02246 Eigenvalues --- 0.02265 0.02272 0.02316 0.02352 0.02430 Eigenvalues --- 0.02539 0.02670 0.02944 0.03880 0.04240 Eigenvalues --- 0.04615 0.04986 0.05062 0.05131 0.05445 Eigenvalues --- 0.05563 0.05977 0.06386 0.06667 0.06757 Eigenvalues --- 0.08079 0.08345 0.08499 0.09221 0.11168 Eigenvalues --- 0.12678 0.13970 0.15020 0.15208 0.15586 Eigenvalues --- 0.15882 0.15970 0.15997 0.16000 0.16006 Eigenvalues --- 0.16034 0.16060 0.16113 0.16553 0.17229 Eigenvalues --- 0.19305 0.19389 0.20500 0.20950 0.21399 Eigenvalues --- 0.22002 0.22444 0.22785 0.23044 0.23214 Eigenvalues --- 0.23705 0.23992 0.24470 0.24710 0.24757 Eigenvalues --- 0.25051 0.25635 0.25880 0.26357 0.26975 Eigenvalues --- 0.28256 0.28589 0.29584 0.30191 0.30656 Eigenvalues --- 0.31900 0.32888 0.33716 0.34397 0.34487 Eigenvalues --- 0.34609 0.34708 0.34926 0.35229 0.35465 Eigenvalues --- 0.35490 0.35509 0.35532 0.35589 0.35663 Eigenvalues --- 0.36005 0.36043 0.36240 0.37036 0.37291 Eigenvalues --- 0.38043 0.38629 0.39273 0.41021 0.42533 Eigenvalues --- 0.43125 0.43311 0.44587 0.45301 0.45331 Eigenvalues --- 0.45892 0.46973 0.47089 0.47118 0.47363 Eigenvalues --- 0.48197 0.48483 0.49362 0.51117 0.52183 Eigenvalues --- 0.52853 0.53448 0.54791 0.55946 0.59532 Eigenvalues --- 0.63272 0.66806 1.27103 Eigenvalue 1 is 3.63D-08 Eigenvector: D19 D18 D17 D16 D15 1 0.39207 0.38099 0.32892 0.30048 0.28941 D14 D30 D32 D6 D5 1 0.23733 0.15658 0.15136 -0.14963 -0.14870 En-DIIS/RFO-DIIS IScMMF= 0 using points: 51 50 49 48 47 RFO step: Lambda=-1.67505611D-10. DidBck=F Rises=F RFO-DIIS coefs: 0.65710 0.07869 0.19896 0.06525 0.00000 Iteration 1 RMS(Cart)= 0.00030279 RMS(Int)= 0.00000006 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 3.27539 0.00000 0.00001 0.00007 0.00007 3.27546 R2 3.24657 0.00000 0.00000 0.00002 0.00002 3.24659 R3 2.55986 0.00000 0.00000 0.00002 0.00002 2.55988 R4 2.54146 0.00000 0.00000 -0.00001 -0.00001 2.54145 R5 2.65406 0.00000 0.00000 0.00000 0.00000 2.65406 R6 1.84110 0.00000 0.00000 -0.00003 -0.00003 1.84108 R7 2.55558 0.00000 0.00000 0.00003 0.00003 2.55561 R8 2.54013 0.00000 0.00000 0.00000 0.00000 2.54013 R9 2.73568 0.00000 0.00000 -0.00003 -0.00003 2.73564 R10 2.49454 0.00000 0.00000 0.00000 0.00000 2.49454 R11 2.56897 0.00000 0.00000 0.00000 0.00000 2.56897 R12 2.49730 0.00000 0.00000 -0.00003 -0.00002 2.49727 R13 2.46223 0.00000 0.00000 -0.00004 -0.00004 2.46219 R14 2.60716 0.00000 0.00000 -0.00004 -0.00004 2.60711 R15 2.19182 0.00000 0.00000 -0.00001 -0.00001 2.19181 R16 2.04249 0.00000 0.00000 0.00000 0.00000 2.04248 R17 2.04181 0.00000 0.00000 0.00000 0.00000 2.04181 R18 2.93580 0.00000 0.00000 -0.00007 -0.00008 2.93572 R19 2.06050 0.00000 0.00000 0.00002 0.00001 2.06051 R20 2.06040 0.00000 0.00000 0.00000 0.00000 2.06040 R21 2.95522 0.00000 0.00000 0.00002 0.00002 2.95524 R22 2.88413 0.00000 0.00000 0.00002 0.00002 2.88415 R23 2.90171 0.00000 0.00000 -0.00002 -0.00003 2.90168 R24 2.84684 0.00000 0.00000 -0.00001 0.00000 2.84683 R25 2.06379 0.00000 0.00000 0.00000 0.00000 2.06379 R26 2.06364 0.00000 0.00000 0.00000 0.00000 2.06365 R27 2.06424 0.00000 0.00000 0.00001 0.00001 2.06425 R28 2.06410 0.00000 0.00000 0.00000 0.00000 2.06410 R29 2.58135 0.00000 0.00000 0.00002 0.00002 2.58137 R30 2.04049 0.00000 0.00000 0.00000 0.00000 2.04049 R31 2.78674 0.00000 0.00000 0.00000 0.00000 2.78673 R32 2.71258 0.00000 0.00000 -0.00001 -0.00001 2.71257 R33 2.64609 0.00000 0.00000 -0.00003 -0.00003 2.64606 R34 2.64535 0.00000 0.00000 0.00000 0.00000 2.64535 R35 2.61841 0.00000 0.00000 0.00001 0.00001 2.61842 R36 2.04922 0.00000 0.00000 0.00001 0.00001 2.04922 R37 2.64503 0.00000 0.00000 -0.00004 -0.00004 2.64499 R38 2.04820 0.00000 0.00000 0.00000 0.00000 2.04820 R39 2.64399 0.00000 0.00000 -0.00001 -0.00001 2.64398 R40 2.61939 0.00000 0.00000 -0.00001 -0.00001 2.61938 R41 2.04843 0.00000 0.00000 0.00000 0.00000 2.04843 R42 2.04765 0.00000 0.00000 0.00000 0.00000 2.04765 R43 2.63380 0.00000 0.00000 0.00000 0.00000 2.63380 R44 2.63595 0.00000 0.00000 0.00001 0.00001 2.63595 R45 2.61785 0.00000 0.00000 -0.00002 -0.00002 2.61784 R46 2.04399 0.00000 0.00000 -0.00001 -0.00001 2.04399 R47 2.61717 0.00000 0.00000 0.00000 0.00000 2.61718 R48 2.62747 0.00000 0.00000 -0.00001 -0.00001 2.62746 R49 2.04688 0.00000 0.00000 -0.00001 -0.00001 2.04687 R50 2.61597 0.00000 0.00000 0.00001 0.00001 2.61597 R51 2.04730 0.00000 0.00000 0.00001 0.00001 2.04731 A1 1.56333 0.00000 0.00000 -0.00002 -0.00002 1.56331 A2 1.86063 0.00000 0.00000 0.00006 0.00006 1.86068 A3 1.91280 0.00000 0.00000 -0.00002 -0.00002 1.91277 A4 2.11297 0.00000 0.00000 0.00006 0.00006 2.11304 A5 2.25554 0.00000 0.00000 -0.00003 -0.00003 2.25551 A6 1.78837 0.00000 0.00000 0.00000 0.00000 1.78837 A7 1.78572 0.00000 0.00000 -0.00001 -0.00001 1.78571 A8 1.95766 0.00000 0.00000 0.00001 0.00001 1.95767 A9 2.00894 0.00000 0.00000 0.00001 0.00001 2.00894 A10 2.12276 0.00000 0.00000 0.00001 0.00001 2.12278 A11 2.15146 0.00000 0.00000 -0.00002 -0.00002 2.15144 A12 1.92894 0.00000 0.00000 0.00002 0.00002 1.92896 A13 2.14437 0.00000 0.00000 0.00002 0.00002 2.14439 A14 2.20986 0.00000 0.00000 -0.00004 -0.00004 2.20981 A15 1.95449 0.00000 0.00000 0.00003 0.00003 1.95452 A16 1.90065 0.00000 0.00000 -0.00002 -0.00002 1.90063 A17 1.86027 0.00000 0.00000 0.00003 0.00003 1.86030 A18 1.93134 0.00000 0.00000 -0.00011 -0.00012 1.93123 A19 1.91786 0.00000 0.00001 0.00010 0.00010 1.91796 A20 1.89709 0.00000 -0.00001 -0.00002 -0.00002 1.89707 A21 1.91354 0.00000 0.00000 0.00005 0.00005 1.91359 A22 1.92945 0.00000 0.00000 -0.00007 -0.00007 1.92938 A23 1.86965 0.00000 0.00000 -0.00001 -0.00002 1.86963 A24 1.91501 0.00000 0.00000 0.00004 0.00004 1.91504 A25 1.90810 0.00000 0.00000 -0.00003 -0.00003 1.90807 A26 1.92753 0.00000 0.00000 0.00002 0.00003 1.92755 A27 1.94412 0.00000 0.00000 -0.00003 -0.00003 1.94409 A28 1.92664 0.00000 0.00000 -0.00001 -0.00002 1.92662 A29 1.88489 0.00000 0.00000 0.00005 0.00005 1.88494 A30 1.91483 0.00000 0.00000 -0.00002 -0.00002 1.91481 A31 1.90222 0.00000 0.00000 0.00000 0.00000 1.90223 A32 1.88995 0.00000 0.00000 0.00002 0.00002 1.88997 A33 1.92285 0.00000 0.00000 -0.00002 -0.00002 1.92284 A34 1.92531 0.00000 0.00000 0.00004 0.00004 1.92535 A35 1.92877 0.00000 0.00000 -0.00001 -0.00001 1.92876 A36 1.89867 0.00000 0.00000 0.00001 0.00001 1.89868 A37 1.89668 0.00000 0.00000 -0.00003 -0.00004 1.89664 A38 1.89083 0.00000 0.00000 0.00001 0.00001 1.89084 A39 1.98477 0.00000 0.00000 0.00000 0.00000 1.98478 A40 2.14638 0.00000 0.00000 -0.00002 -0.00001 2.14637 A41 2.15194 0.00000 0.00000 0.00001 0.00001 2.15195 A42 1.92595 0.00000 0.00000 -0.00001 -0.00001 1.92594 A43 2.10973 0.00000 0.00000 0.00009 0.00009 2.10982 A44 2.24729 0.00000 0.00000 -0.00008 -0.00008 2.24721 A45 1.99295 0.00000 0.00000 0.00002 0.00002 1.99297 A46 2.08176 0.00000 0.00000 0.00000 0.00000 2.08176 A47 2.20843 0.00000 0.00000 -0.00002 -0.00002 2.20841 A48 2.11336 0.00000 0.00000 0.00001 0.00002 2.11338 A49 2.09043 0.00000 0.00000 -0.00002 -0.00002 2.09042 A50 2.07939 0.00000 0.00000 0.00000 0.00000 2.07939 A51 2.10631 0.00000 0.00000 0.00000 0.00000 2.10631 A52 2.10028 0.00000 0.00000 -0.00001 -0.00001 2.10027 A53 2.07645 0.00000 0.00000 0.00001 0.00001 2.07646 A54 2.08794 0.00000 0.00000 0.00001 0.00001 2.08795 A55 2.09922 0.00000 0.00000 0.00001 0.00001 2.09923 A56 2.09599 0.00000 0.00000 -0.00002 -0.00002 2.09597 A57 2.09184 0.00000 0.00000 0.00001 0.00001 2.09185 A58 2.09286 0.00000 0.00000 0.00001 0.00001 2.09287 A59 2.09847 0.00000 0.00000 -0.00002 -0.00002 2.09845 A60 2.08788 0.00000 0.00000 0.00003 0.00003 2.08791 A61 2.09572 0.00000 0.00000 -0.00004 -0.00004 2.09568 A62 2.09958 0.00000 0.00000 0.00001 0.00001 2.09959 A63 2.10633 0.00000 0.00000 -0.00002 -0.00002 2.10631 A64 2.08526 0.00000 0.00000 -0.00003 -0.00003 2.08523 A65 2.09158 0.00000 0.00000 0.00005 0.00005 2.09163 A66 2.09924 0.00000 0.00000 0.00001 0.00001 2.09925 A67 2.13976 0.00000 0.00000 0.00000 0.00000 2.13975 A68 2.04377 0.00000 0.00000 0.00000 0.00000 2.04377 A69 2.09304 0.00000 0.00000 -0.00001 -0.00001 2.09303 A70 2.08884 0.00000 0.00000 -0.00002 -0.00002 2.08882 A71 2.10130 0.00000 0.00000 0.00002 0.00003 2.10133 A72 2.06891 0.00000 0.00000 0.00001 0.00001 2.06892 A73 2.07604 0.00000 0.00000 -0.00003 -0.00003 2.07601 A74 2.13824 0.00000 0.00000 0.00002 0.00002 2.13826 A75 2.06201 0.00000 0.00000 -0.00001 -0.00001 2.06200 A76 2.10255 0.00000 0.00000 -0.00001 -0.00001 2.10253 A77 2.11863 0.00000 0.00000 0.00003 0.00003 2.11865 A78 2.08163 0.00000 0.00000 0.00000 0.00000 2.08164 A79 2.11828 0.00000 0.00000 0.00004 0.00004 2.11832 A80 2.08327 0.00000 0.00000 -0.00004 -0.00005 2.08323 A81 2.08377 0.00000 0.00000 0.00002 0.00002 2.08379 A82 2.05170 0.00000 0.00000 -0.00002 -0.00002 2.05168 A83 2.14768 0.00000 0.00000 0.00000 0.00000 2.14767 A84 3.14150 0.00000 0.00001 0.00002 0.00002 3.14152 A85 3.14189 0.00000 -0.00001 0.00002 0.00001 3.14190 D1 0.00025 0.00000 0.00000 -0.00002 -0.00002 0.00023 D2 3.12759 0.00000 0.00002 0.00003 0.00005 3.12764 D3 0.00807 0.00000 0.00000 0.00001 0.00001 0.00808 D4 -3.11309 0.00000 0.00000 0.00000 -0.00001 -3.11310 D5 1.26432 0.00000 0.00002 -0.00043 -0.00040 1.26392 D6 -0.84912 0.00000 0.00002 -0.00046 -0.00044 -0.84956 D7 -2.95014 0.00000 0.00002 -0.00044 -0.00042 -2.95056 D8 0.00508 0.00000 0.00000 -0.00004 -0.00004 0.00504 D9 3.08666 0.00000 0.00000 0.00012 0.00012 3.08678 D10 -0.00610 0.00000 0.00001 0.00006 0.00007 -0.00602 D11 -3.14015 0.00000 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0.00001 0.00004 0.00005 -0.02875 D49 -3.13850 0.00000 0.00001 0.00006 0.00007 -3.13843 D50 2.04345 0.00000 0.00001 0.00007 0.00008 2.04353 D51 -1.06625 0.00000 0.00001 0.00009 0.00010 -1.06615 D52 -2.13104 0.00000 0.00001 0.00011 0.00013 -2.13091 D53 1.04244 0.00000 0.00001 0.00013 0.00015 1.04259 D54 1.00705 0.00000 -0.00001 0.00010 0.00009 1.00714 D55 3.10352 0.00000 -0.00001 0.00012 0.00011 3.10364 D56 -1.08915 0.00000 0.00000 0.00015 0.00015 -1.08901 D57 -1.13155 0.00000 0.00000 0.00015 0.00015 -1.13140 D58 0.96493 0.00000 0.00000 0.00017 0.00017 0.96510 D59 3.05543 0.00000 0.00000 0.00021 0.00021 3.05564 D60 3.08501 0.00000 0.00000 0.00013 0.00013 3.08514 D61 -1.10171 0.00000 0.00000 0.00016 0.00016 -1.10155 D62 0.98880 0.00000 0.00000 0.00019 0.00019 0.98899 D63 2.36976 0.00000 -0.00005 0.00003 -0.00003 2.36973 D64 -0.78745 0.00000 -0.00003 0.00008 0.00005 -0.78740 D65 -1.76449 0.00000 -0.00006 -0.00004 -0.00009 -1.76458 D66 1.36149 0.00000 -0.00004 0.00002 -0.00002 1.36147 D67 0.30973 0.00000 -0.00005 -0.00003 -0.00009 0.30964 D68 -2.84747 0.00000 -0.00003 0.00002 -0.00001 -2.84749 D69 -0.01466 0.00000 0.00000 0.00000 0.00000 -0.01465 D70 3.13764 0.00000 0.00000 -0.00002 -0.00002 3.13762 D71 3.10445 0.00000 0.00000 0.00002 0.00002 3.10447 D72 -0.02645 0.00000 0.00000 0.00000 0.00000 -0.02645 D73 2.83201 0.00000 0.00004 -0.00025 -0.00021 2.83180 D74 -0.30738 0.00000 0.00005 -0.00025 -0.00020 -0.30758 D75 -0.32077 0.00000 0.00005 -0.00024 -0.00019 -0.32097 D76 2.82303 0.00000 0.00005 -0.00023 -0.00018 2.82285 D77 3.13258 0.00000 0.00000 0.00000 0.00001 3.13258 D78 -0.02754 0.00000 0.00000 -0.00005 -0.00005 -0.02759 D79 -0.01121 0.00000 0.00000 0.00000 0.00000 -0.01121 D80 3.11186 0.00000 0.00000 -0.00006 -0.00006 3.11180 D81 -3.13623 0.00000 0.00000 0.00002 0.00002 -3.13622 D82 -0.00114 0.00000 0.00000 0.00002 0.00002 -0.00112 D83 0.00753 0.00000 0.00000 0.00003 0.00002 0.00755 D84 -3.14057 0.00000 0.00000 0.00003 0.00003 -3.14054 D85 0.00729 0.00000 0.00000 -0.00001 -0.00002 0.00727 D86 3.13922 0.00000 0.00000 -0.00003 -0.00003 3.13919 D87 -3.11603 0.00000 0.00000 0.00004 0.00004 -3.11599 D88 0.01590 0.00000 0.00000 0.00003 0.00002 0.01592 D89 3.13798 0.00000 0.00000 -0.00001 -0.00001 3.13797 D90 0.00040 0.00000 0.00000 0.00001 0.00001 0.00041 D91 0.00603 0.00000 0.00000 0.00001 0.00000 0.00603 D92 -3.13155 0.00000 0.00000 0.00003 0.00003 -3.13153 D93 3.14158 0.00000 0.00000 0.00003 0.00003 -3.14157 D94 0.00316 0.00000 0.00000 0.00000 0.00000 0.00317 D95 -0.00402 0.00000 0.00000 0.00001 0.00001 -0.00401 D96 3.14074 0.00000 0.00000 -0.00002 -0.00002 3.14072 D97 0.00000 0.00000 0.00000 -0.00003 -0.00003 -0.00003 D98 -3.13507 0.00000 0.00000 -0.00003 -0.00003 -3.13510 D99 3.13841 0.00000 0.00000 0.00000 0.00000 3.13841 D100 0.00334 0.00000 0.00000 0.00000 0.00000 0.00335 D101 -3.10966 0.00000 0.00001 0.00002 0.00003 -3.10963 D102 0.02720 0.00000 0.00000 0.00000 0.00000 0.02719 D103 0.00175 0.00000 0.00000 0.00000 0.00000 0.00176 D104 3.13861 0.00000 0.00000 -0.00002 -0.00002 3.13859 D105 -0.02214 0.00000 0.00000 0.00000 -0.00001 -0.02215 D106 3.10872 0.00000 -0.00001 -0.00006 -0.00007 3.10866 D107 -3.13280 0.00000 0.00000 0.00002 0.00001 -3.13278 D108 -0.00193 0.00000 -0.00001 -0.00004 -0.00004 -0.00198 D109 3.13917 0.00000 0.00000 0.00004 0.00004 3.13921 D110 -0.00043 0.00000 0.00000 0.00004 0.00004 -0.00039 D111 0.00235 0.00000 0.00000 0.00007 0.00007 0.00242 D112 -3.13725 0.00000 0.00000 0.00006 0.00007 -3.13719 D113 -3.14042 0.00000 0.00000 -0.00005 -0.00005 -3.14047 D114 0.00062 0.00000 0.00000 -0.00003 -0.00004 0.00059 D115 -0.00083 0.00000 0.00000 -0.00004 -0.00005 -0.00087 D116 3.14022 0.00000 -0.00001 -0.00003 -0.00004 3.14019 D117 0.00068 0.00000 0.00000 0.00001 0.00001 0.00069 D118 3.14116 0.00000 0.00000 0.00001 0.00001 3.14117 D119 -3.14036 0.00000 0.00000 -0.00001 0.00000 -3.14036 D120 0.00012 0.00000 0.00000 0.00000 0.00000 0.00012 D121 3.13176 0.00000 0.00000 -0.00002 -0.00002 3.13175 D122 0.00071 0.00000 0.00001 0.00003 0.00004 0.00075 D123 -0.00873 0.00000 0.00000 -0.00002 -0.00002 -0.00876 D124 -3.13978 0.00000 0.00001 0.00003 0.00003 -3.13975 Item Value Threshold Converged? Maximum Force 0.000003 0.000002 NO RMS Force 0.000001 0.000001 YES Maximum Displacement 0.001461 0.000006 NO RMS Displacement 0.000303 0.000004 NO Predicted change in Energy=-8.714743D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992999 7.927467 6.677124 2 9 0 -2.006840 10.812653 2.835861 3 9 0 2.411837 9.469318 -0.000272 4 8 0 1.072929 8.393156 4.471065 5 7 0 1.117314 11.169490 5.084411 6 7 0 2.152145 10.906034 5.914240 7 7 0 2.699360 12.551152 4.462532 8 7 0 -0.511420 7.358118 6.486195 9 7 0 3.789785 4.282212 11.978727 10 6 0 3.071653 11.759125 5.502803 11 6 0 1.463739 12.145625 4.227688 12 6 0 -0.104786 10.395911 5.145333 13 6 0 -0.064478 9.168877 4.193398 14 6 0 -1.365209 8.319306 4.372095 15 6 0 -1.373684 7.104098 3.433496 16 6 0 -1.499411 7.859149 5.800284 17 6 0 -2.209346 7.235493 8.040451 18 6 0 -0.891002 7.007023 7.765263 19 6 0 2.997824 4.744505 11.268552 20 6 0 0.109632 6.428988 8.681382 21 6 0 -0.108398 6.398647 10.064204 22 6 0 0.832839 5.843880 10.916387 23 6 0 2.017479 5.316339 10.389698 24 6 0 2.251190 5.348917 9.010604 25 6 0 1.300516 5.902515 8.167354 26 6 0 0.062466 9.652352 2.751349 27 6 0 1.187902 9.325333 1.997038 28 6 0 1.313181 9.799677 0.701524 29 6 0 0.352988 10.600516 0.105898 30 6 0 -0.775462 10.932920 0.847042 31 6 0 -0.899166 10.457930 2.141417 32 1 0 4.042894 11.816313 5.973574 33 1 0 0.794022 12.525318 3.469568 34 1 0 0.904825 7.946490 5.320419 35 1 0 -2.219823 8.956863 4.135736 36 1 0 -2.757791 7.021823 8.945702 37 1 0 -1.011537 6.825888 10.485784 38 1 0 0.658306 5.825873 11.985950 39 1 0 3.169895 4.940348 8.605553 40 1 0 1.475277 5.924083 7.098189 41 1 0 1.961136 8.705164 2.429966 42 1 0 0.485534 10.954150 -0.909289 43 1 0 -1.558724 11.556380 0.432879 44 1 0 -0.946132 11.044921 4.900712 45 1 0 -0.210187 10.061245 6.177649 46 1 0 -0.494553 6.482160 3.614770 47 1 0 -2.270342 6.502763 3.599734 48 1 0 -1.364742 7.426501 2.389923 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.904295 0.000000 3 F 8.727954 5.419677 0.000000 4 O 4.649229 4.244152 4.789954 0.000000 5 N 5.471939 3.865701 5.515467 2.843623 0.000000 6 N 5.993860 5.175161 6.092048 3.092251 1.352369 7 N 7.660667 5.274159 5.431114 4.464782 2.190569 8 N 2.553203 5.243570 7.421378 2.764456 4.375424 9 N 9.348852 12.642766 13.126357 8.980321 10.104865 10 C 7.269156 5.813732 5.996866 4.048348 2.083785 11 C 6.607201 3.969750 5.092853 3.780607 1.344181 12 C 4.096507 3.020786 5.802518 2.419230 1.447641 13 C 4.035620 2.884038 4.879475 1.404470 2.488571 14 C 2.848929 2.998080 5.891197 2.441263 3.846279 15 C 3.717693 3.809387 5.631625 2.953665 5.045593 16 C 1.733297 4.215267 7.178925 2.944303 4.279963 17 C 1.718022 6.318611 9.539316 4.985382 5.939796 18 C 2.539616 6.326683 8.790630 4.078006 5.342886 19 C 8.191607 11.531668 12.233301 7.951334 9.113746 20 C 3.986077 7.606977 9.482346 4.744752 6.035395 21 C 4.704309 8.679659 10.820087 6.054486 7.004402 22 C 6.078628 9.901888 11.610791 6.935317 7.902847 23 C 6.760628 10.171778 11.196171 6.737151 7.950834 24 C 6.292501 9.279584 9.909562 5.591343 7.111944 25 C 4.975488 7.966986 8.981494 4.462919 6.105664 26 C 5.265245 2.373913 3.622771 2.358820 2.976170 27 C 6.429399 3.622447 2.346912 2.646315 3.596911 28 C 7.599747 4.074807 1.344879 4.030566 4.596134 29 C 7.843586 3.614759 2.351540 4.944233 5.068877 30 C 6.923877 2.342254 3.608178 4.795883 4.646920 31 C 5.600001 1.354629 4.065333 3.685065 3.637818 32 H 8.069813 6.888531 6.622354 4.774539 3.125382 33 H 6.765366 3.343596 4.898596 4.260932 2.133191 34 H 4.127232 4.781811 5.735839 0.974255 3.238608 35 H 2.848879 2.275740 6.230686 3.357443 4.114874 36 H 2.453968 7.229418 10.618180 6.047921 6.865067 37 H 4.432331 8.683677 11.343041 6.555774 7.250773 38 H 6.777342 10.756166 12.649865 7.952129 8.740491 39 H 7.114983 9.724808 9.754305 5.780411 7.444041 40 H 4.914909 7.361432 7.989617 3.627669 5.630074 41 H 6.571652 4.511218 2.587107 2.247742 3.719007 42 H 8.877762 4.500899 2.596475 5.987648 6.030751 43 H 7.363202 2.555046 4.506528 5.765286 5.380298 44 H 4.130838 2.332951 6.146391 3.360515 2.075348 45 H 3.542107 3.867832 6.737366 2.709490 2.045883 46 H 4.208225 4.652621 5.517132 2.615749 5.170012 47 H 3.467326 4.384984 6.609334 3.938307 5.954731 48 H 4.613272 3.475223 4.914132 3.347807 5.237446 6 7 8 9 10 6 N 0.000000 7 N 2.261264 0.000000 8 N 4.473189 6.432101 0.000000 9 N 9.128794 11.227537 7.624269 0.000000 10 C 1.320053 1.359438 5.759716 9.917537 0.000000 11 C 2.203394 1.321500 5.649985 11.283721 2.088225 12 C 2.438274 3.602015 3.345362 9.961941 3.475039 13 C 3.300368 4.376187 2.955592 9.967256 4.273083 14 C 4.630459 5.868341 2.474319 10.036580 5.726831 15 C 5.748067 6.878881 3.182294 10.375232 6.761089 16 C 4.757138 6.436937 1.302933 8.885001 6.016056 17 C 6.084098 8.071749 2.305147 7.760249 7.402152 18 C 5.281033 7.384856 1.379625 6.862044 6.588158 19 C 8.206599 10.361213 6.482030 1.159856 9.080430 20 C 5.645606 7.873137 2.463298 5.387453 6.876576 21 C 6.530604 8.781546 3.726280 4.831204 7.723589 22 C 7.237916 9.493347 4.870991 3.508690 8.325220 23 C 7.161882 9.377568 5.079521 2.595284 8.154908 24 C 6.362297 8.529831 4.247534 3.509257 7.353135 25 C 5.553106 7.738659 2.868482 4.832019 6.673577 26 C 3.992788 4.276026 4.420625 11.308219 4.589574 27 C 4.332765 4.332329 5.187500 11.482029 4.665002 28 C 5.394469 4.861820 6.538562 12.796535 5.475759 29 C 6.088280 5.318901 7.208921 13.881521 6.153055 30 C 5.852188 5.269235 6.681989 13.747284 6.095820 31 C 4.872935 4.766397 5.351287 12.525910 5.362781 32 H 2.099300 2.151353 6.393751 9.637873 1.080836 33 H 3.231564 2.148711 6.124065 12.220032 3.147808 34 H 3.266088 5.015899 1.926386 8.129144 4.389144 35 H 5.106511 6.101154 3.316517 10.930703 6.141764 36 H 6.955884 8.969548 3.347903 7.718514 8.263050 37 H 6.896048 9.101042 4.065722 5.634879 8.114146 38 H 8.056379 10.295489 5.827808 3.491290 9.113667 39 H 6.623321 8.678155 4.887675 3.492235 7.492158 40 H 5.165241 7.236235 2.525462 5.645560 6.256307 41 H 4.125588 4.412247 4.937718 10.681072 4.472387 42 H 7.024277 6.025604 8.283631 14.884011 6.960669 43 H 6.651227 5.946339 7.440758 14.656967 6.869179 44 H 3.262798 3.968670 4.036738 10.874808 4.124948 45 H 2.522631 4.196037 2.737305 9.113151 3.756153 46 H 5.644752 6.910314 3.002110 9.651482 6.642954 47 H 6.656135 7.875619 3.486703 10.576555 7.732265 48 H 6.074246 6.861100 4.184767 11.331411 6.938534 11 12 13 14 15 11 C 0.000000 12 C 2.522666 0.000000 13 C 3.346289 1.553517 0.000000 14 C 4.760727 2.549284 1.563843 0.000000 15 C 5.839410 3.921290 2.560232 1.535503 0.000000 16 C 5.443087 2.968013 2.521211 1.506479 2.487487 17 C 7.220673 4.774843 4.810224 3.917149 4.683976 18 C 6.668168 4.355081 4.256169 3.668862 4.359657 19 C 10.329751 8.891478 8.888789 8.909343 9.277169 20 C 7.372173 5.318468 5.261113 4.931371 5.495117 21 C 8.340521 6.338251 6.491723 6.137476 6.787112 22 C 9.211336 7.409803 7.553764 7.333956 7.902566 23 C 9.214996 7.603251 7.587538 7.528077 7.942595 24 C 8.348150 6.779608 6.569619 6.589182 6.879281 25 C 7.384039 5.594469 5.322091 5.229814 5.568174 26 C 3.218626 2.512371 1.526227 2.538126 3.003573 27 C 3.606374 3.567764 2.533167 3.629237 3.682258 28 C 4.237921 4.702506 3.806447 4.778950 4.684983 29 C 4.539855 5.064319 4.351038 5.133864 5.126329 30 C 4.232428 4.383320 3.849084 4.427728 4.659130 31 C 3.575495 3.107796 2.563004 3.125193 3.625303 32 H 3.131869 4.461700 5.200812 6.636367 7.615529 33 H 1.080479 2.854894 3.539300 4.813249 5.838654 34 H 4.374835 2.655114 1.924566 2.488245 3.075989 35 H 4.872914 2.750187 2.166515 1.092112 2.154490 36 H 8.144588 5.732862 5.869256 4.953850 5.683919 37 H 8.578482 6.487501 6.780902 6.303378 7.067058 38 H 10.038855 8.262058 8.510109 8.263330 8.882979 39 H 8.601900 7.242915 6.914386 7.064467 7.216377 40 H 6.851823 5.129082 4.619236 4.608366 4.789466 41 H 3.913563 3.807869 2.725405 3.871088 3.832951 42 H 5.363304 6.108891 5.433887 6.185521 6.094208 43 H 4.887031 5.066344 4.698345 5.102305 5.372221 44 H 2.733494 1.090375 2.190240 2.807854 4.226773 45 H 3.308930 1.090315 2.180551 2.761966 4.198669 46 H 6.023737 4.220425 2.781766 2.169490 1.092035 47 H 6.795556 4.715412 3.510903 2.171552 1.092353 48 H 5.800674 4.242307 2.824728 2.173961 1.092277 16 17 18 19 20 16 C 0.000000 17 C 2.431318 0.000000 18 C 2.226527 1.366001 0.000000 19 C 7.734862 6.613644 5.702192 0.000000 20 C 3.596542 2.537500 1.474676 4.227598 0.000000 21 C 4.716885 3.034777 2.503542 3.719577 1.400233 22 C 5.972873 4.411630 3.775462 2.453529 2.420872 23 C 6.316417 5.202708 4.266772 1.435428 2.792169 24 C 5.538450 4.939307 3.764780 2.453794 2.420994 25 C 4.155843 3.756603 2.486839 3.720117 1.399858 26 C 3.866658 6.243151 5.748582 10.258949 6.749637 27 C 4.882215 7.240965 6.555061 10.498608 7.364234 28 C 6.137889 8.534817 7.909093 11.834478 8.745754 29 C 6.585781 8.991445 8.551408 12.879941 9.539382 30 C 5.874247 8.214142 7.955363 12.694174 9.079961 31 C 4.527832 6.848305 6.598217 11.451391 7.747335 32 H 6.812219 8.021621 7.119181 8.896034 7.199030 33 H 5.697825 7.608906 7.193322 11.234854 8.049636 34 H 2.453212 4.195492 3.175666 7.072032 3.772428 35 H 2.120068 4.267321 4.329100 9.790039 5.699072 36 H 3.489741 1.079780 2.208745 6.611272 2.939972 37 H 4.822817 2.753575 2.729207 4.584742 2.161114 38 H 6.859477 5.077147 4.648621 2.675325 3.403669 39 H 6.179916 5.875650 4.633371 2.675729 3.403969 40 H 3.778599 4.022947 2.686452 4.593635 2.150911 41 H 4.904097 7.143556 6.283611 9.740747 6.905740 42 H 7.650974 10.059257 9.629253 13.898601 10.611285 43 H 6.517827 8.773171 8.654845 13.585860 9.854510 44 H 3.356262 5.095628 4.951092 9.787718 6.059286 45 H 2.579483 3.930846 3.508889 8.029717 4.423150 46 H 2.771698 4.805692 4.202290 8.590490 5.102786 47 H 2.697506 4.501176 4.416842 9.468676 5.611851 48 H 3.440331 5.716494 5.412455 10.249641 6.538446 21 22 23 24 25 21 C 0.000000 22 C 1.385608 0.000000 23 C 2.407632 1.399669 0.000000 24 C 2.789204 2.426667 1.399136 0.000000 25 C 2.414379 2.789147 2.407582 1.386118 0.000000 26 C 8.005850 9.042443 8.998192 7.904957 6.702772 27 C 8.679000 9.581303 9.337932 8.132194 7.056994 28 C 10.062190 10.964601 10.698461 9.472589 8.421796 29 C 10.818338 11.820428 11.681165 10.510769 9.378491 30 C 10.293720 11.396344 11.419667 10.343378 9.121492 31 C 8.937205 10.064263 10.147754 9.122088 7.867803 32 H 7.957234 8.390816 8.115055 7.366204 6.877958 33 H 9.046529 10.004910 10.067494 9.182982 8.135554 34 H 5.091751 5.978378 5.818357 4.709305 3.526959 35 H 6.793329 8.061429 8.385713 7.534691 6.162448 36 H 2.942563 4.261898 5.272286 5.281355 4.281183 37 H 1.084401 2.133420 3.385692 3.873369 3.401959 38 H 2.146862 1.083860 2.157545 3.408438 3.872982 39 H 3.873177 3.408541 2.156989 1.083980 2.147641 40 H 3.395656 3.872699 3.390777 2.142473 1.083569 41 H 8.239209 9.026590 8.651280 7.392789 6.419414 42 H 11.896340 12.887284 12.720019 11.529981 10.419629 43 H 11.021255 12.176048 12.282735 11.252796 9.998177 44 H 6.996522 8.148860 8.469275 7.717419 6.493283 45 H 5.341376 6.428818 6.724433 6.024123 4.851411 46 H 6.461523 7.448689 7.319091 6.159413 4.927908 47 H 6.817200 7.974790 8.117674 7.145148 5.828763 48 H 7.844072 8.946208 8.938043 7.824624 6.542541 26 27 28 29 30 26 C 0.000000 27 C 1.393748 0.000000 28 C 2.405780 1.385299 0.000000 29 C 2.825213 2.428906 1.384950 0.000000 30 C 2.443023 2.785970 2.380724 1.390391 0.000000 31 C 1.394887 2.378966 2.720491 2.394068 1.384314 32 H 5.559610 5.492613 6.269982 7.037272 7.090718 33 H 3.050400 3.544487 3.919274 3.900467 3.446252 34 H 3.196820 3.609183 4.993521 5.877041 5.635001 35 H 2.758455 4.040098 4.998627 5.055744 4.099572 36 H 7.296817 8.316164 9.604986 10.031258 9.209484 37 H 8.304448 9.118309 10.487110 11.128871 10.479923 38 H 10.013732 10.597408 11.981580 12.807267 12.337459 39 H 8.132085 8.174892 9.462248 10.593234 10.567462 40 H 5.898393 6.137819 7.480897 8.486500 8.320523 41 H 2.146020 1.081631 2.146000 3.402910 3.867494 42 H 3.908188 3.404865 2.147680 1.083157 2.162235 43 H 3.410114 3.868865 3.377279 2.162229 1.083389 44 H 2.752504 3.992795 4.928317 4.987529 4.058807 45 H 3.461367 4.469198 5.690081 6.121613 5.430905 46 H 3.332549 3.678497 4.770830 5.476438 5.248666 47 H 4.010195 4.742888 5.666648 5.990020 5.425704 48 H 2.668702 3.205607 3.956505 4.271036 3.875914 31 32 33 34 35 31 C 0.000000 32 H 6.399577 0.000000 33 H 2.984118 4.162680 0.000000 34 H 4.434836 5.024899 4.939999 0.000000 35 H 2.823941 7.125709 4.718147 3.491096 0.000000 36 H 7.845993 8.835722 8.537674 5.235689 5.212443 37 H 9.101253 8.414965 9.217962 5.622204 6.806182 38 H 10.990746 9.137257 10.836501 6.999078 8.928191 39 H 9.422634 7.414063 9.463344 4.995952 8.072219 40 H 7.124839 6.525012 7.563550 2.752455 5.623846 41 H 3.367013 5.154621 4.127529 3.169558 4.522546 42 H 3.386803 7.795636 4.662416 6.930447 6.063035 43 H 2.135582 7.883209 3.961784 6.556556 4.572274 44 H 2.821431 5.161052 2.695901 3.633521 2.562707 45 H 4.113784 4.605497 3.796550 2.539741 3.070457 46 H 4.259252 7.389558 6.180717 2.647973 3.061391 47 H 4.432850 8.586378 6.758583 3.889318 2.512460 48 H 3.077025 7.832977 5.641262 3.742878 2.474072 36 37 38 39 40 36 H 0.000000 37 H 2.336588 0.000000 38 H 4.726851 2.457418 0.000000 39 H 6.291717 4.957308 4.303408 0.000000 40 H 4.747336 4.298057 4.956541 2.472168 0.000000 41 H 8.219289 8.790032 10.065014 7.332995 5.455526 42 H 11.095188 12.211939 13.878627 11.571683 9.507937 43 H 9.719471 11.123752 13.085388 11.529281 9.238738 44 H 5.985764 6.999825 8.945015 8.242169 6.075781 45 H 4.836371 5.446992 7.240789 6.598732 4.561172 46 H 5.816555 6.899003 8.475639 6.380696 4.040530 47 H 5.393182 7.007616 8.908636 7.556160 5.157880 48 H 6.714357 8.125789 9.936723 8.085663 5.700064 41 42 43 44 45 41 H 0.000000 42 H 4.287886 0.000000 43 H 4.950475 2.518548 0.000000 44 H 4.475629 5.984481 4.538545 0.000000 45 H 4.538582 7.176768 6.087394 1.771949 0.000000 46 H 3.517942 6.436333 6.083141 4.761970 4.411243 47 H 4.911653 6.909485 6.006198 4.906861 4.853111 48 H 3.563432 5.172295 4.574227 4.424055 4.756232 46 47 48 46 H 0.000000 47 H 1.775973 0.000000 48 H 1.774615 1.771170 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2319134 0.0729736 0.0655473 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.4797674898 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4373117226 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-13308.chk" B after Tr= 0.000106 -0.000030 -0.000003 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= 40450752. Iteration 1 A*A^-1 deviation from unit magnitude is 6.66D-15 for 3661. Iteration 1 A*A^-1 deviation from orthogonality is 1.80D-15 for 3672 3671. Iteration 1 A^-1*A deviation from unit magnitude is 6.66D-15 for 3661. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3672 3671. Error on total polarization charges = 0.01037 SCF Done: E(RwB97XD) = -1794.99735035 A.U. after 6 cycles NFock= 6 Conv=0.78D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000012982 -0.000003277 0.000001579 2 9 0.000005780 -0.000005354 -0.000000327 3 9 0.000005488 -0.000002101 -0.000001263 4 8 0.000015538 0.000009410 -0.000009351 5 7 0.000017631 0.000019408 0.000000967 6 7 -0.000006858 -0.000001881 -0.000001731 7 7 0.000007952 0.000002102 0.000005339 8 7 0.000012886 -0.000004592 -0.000004581 9 7 0.000003687 -0.000004986 0.000002505 10 6 0.000005299 -0.000004016 0.000000357 11 6 -0.000006041 -0.000010629 -0.000017462 12 6 -0.000014340 0.000008924 0.000006988 13 6 0.000002888 -0.000018601 -0.000004092 14 6 -0.000000728 0.000003396 0.000001028 15 6 0.000000993 -0.000005511 -0.000007258 16 6 -0.000024258 0.000016097 -0.000002791 17 6 0.000011244 0.000000452 -0.000002199 18 6 -0.000011394 -0.000000137 0.000020601 19 6 0.000001375 -0.000004068 -0.000003987 20 6 0.000000504 -0.000000410 -0.000008352 21 6 -0.000001575 0.000001243 0.000012307 22 6 -0.000013914 0.000005214 0.000007452 23 6 -0.000000990 -0.000000480 -0.000007011 24 6 0.000011282 -0.000004664 -0.000011792 25 6 -0.000001128 -0.000001216 0.000001205 26 6 -0.000008027 0.000003643 0.000004848 27 6 -0.000004207 0.000000209 0.000007107 28 6 -0.000001490 0.000002818 -0.000007953 29 6 -0.000003052 -0.000002237 0.000004685 30 6 -0.000006957 0.000002046 0.000005141 31 6 0.000002031 0.000003117 0.000002172 32 1 0.000002356 -0.000003561 0.000001170 33 1 -0.000002216 -0.000000184 0.000004716 34 1 -0.000010675 -0.000005102 0.000002387 35 1 -0.000000525 0.000005054 0.000001812 36 1 -0.000005489 0.000003820 -0.000003679 37 1 0.000002483 -0.000002352 0.000001948 38 1 -0.000002334 -0.000000025 0.000000658 39 1 -0.000000835 -0.000002444 -0.000005150 40 1 0.000003591 -0.000004075 -0.000000070 41 1 0.000001026 -0.000002851 -0.000002181 42 1 -0.000002349 0.000002113 -0.000002082 43 1 0.000003493 0.000001267 -0.000001487 44 1 0.000007371 0.000003477 0.000007823 45 1 0.000000797 -0.000006573 -0.000001397 46 1 -0.000004567 0.000000875 0.000000484 47 1 -0.000000079 0.000005112 0.000002022 48 1 -0.000004650 0.000001532 -0.000001107 ------------------------------------------------------------------- Cartesian Forces: Max 0.000024258 RMS 0.000006742 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000017902 RMS 0.000004106 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 43 42 45 44 46 47 48 49 50 51 52 DE= 1.77D-08 DEPred=-8.71D-10 R=-2.03D+01 Trust test=-2.03D+01 RLast= 2.03D-03 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 1 -1 0 0 0 0 0 -1 0 0 -1 -1 0 -1 -1 0 ITU= -1 -1 0 0 -1 0 -1 0 0 0 -1 0 0 0 -1 0 0 0 0 0 ITU= 0 -1 0 1 -1 1 1 1 0 -1 0 0 Eigenvalues --- 0.00000 0.00028 0.00261 0.00289 0.00424 Eigenvalues --- 0.00619 0.00694 0.00792 0.01185 0.01579 Eigenvalues --- 0.01649 0.01847 0.01876 0.02009 0.02064 Eigenvalues --- 0.02120 0.02151 0.02171 0.02179 0.02205 Eigenvalues --- 0.02209 0.02224 0.02229 0.02243 0.02259 Eigenvalues --- 0.02266 0.02276 0.02313 0.02372 0.02440 Eigenvalues --- 0.02520 0.02674 0.03031 0.03740 0.04287 Eigenvalues --- 0.04634 0.04804 0.05007 0.05161 0.05509 Eigenvalues --- 0.05580 0.05967 0.06518 0.06613 0.06780 Eigenvalues --- 0.08160 0.08407 0.08553 0.09285 0.12680 Eigenvalues --- 0.13102 0.14254 0.15128 0.15503 0.15736 Eigenvalues --- 0.15910 0.15961 0.15998 0.16000 0.16009 Eigenvalues --- 0.16035 0.16061 0.16154 0.17053 0.17497 Eigenvalues --- 0.19060 0.19381 0.20276 0.20879 0.21572 Eigenvalues --- 0.22004 0.22467 0.22712 0.22893 0.23193 Eigenvalues --- 0.23776 0.23977 0.24499 0.24635 0.24839 Eigenvalues --- 0.25029 0.25709 0.26076 0.26389 0.26905 Eigenvalues --- 0.28165 0.28643 0.29585 0.30090 0.31349 Eigenvalues --- 0.32381 0.32872 0.33515 0.34397 0.34531 Eigenvalues --- 0.34614 0.34741 0.34979 0.35213 0.35457 Eigenvalues --- 0.35500 0.35539 0.35562 0.35592 0.35620 Eigenvalues --- 0.35969 0.36049 0.36238 0.36888 0.37273 Eigenvalues --- 0.38055 0.38595 0.38992 0.40731 0.42283 Eigenvalues --- 0.43153 0.43454 0.45014 0.45327 0.45895 Eigenvalues --- 0.46341 0.46974 0.47162 0.47226 0.47908 Eigenvalues --- 0.48452 0.48525 0.49698 0.50959 0.52036 Eigenvalues --- 0.52694 0.53448 0.54394 0.55943 0.59307 Eigenvalues --- 0.63379 0.66113 1.27120 Eigenvalue 1 is 6.17D-08 Eigenvector: D65 D63 D67 D66 D76 1 -0.33012 -0.31016 -0.30646 -0.26224 0.25919 D75 D64 D68 D74 D73 1 0.25732 -0.24227 -0.23858 0.23830 0.23643 En-DIIS/RFO-DIIS IScMMF= 0 using points: 52 51 50 49 48 RFO step: Lambda=-8.46945144D-09. DidBck=T Rises=F RFO-DIIS coefs: 0.02900 0.61524 0.14301 0.19150 0.02124 Iteration 1 RMS(Cart)= 0.00033700 RMS(Int)= 0.00000006 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 3.27546 -0.00001 -0.00006 -0.00001 -0.00007 3.27539 R2 3.24659 0.00000 -0.00002 0.00000 -0.00002 3.24657 R3 2.55988 -0.00001 -0.00002 0.00000 -0.00002 2.55986 R4 2.54145 0.00001 0.00001 0.00000 0.00001 2.54146 R5 2.65406 0.00000 0.00000 0.00000 0.00000 2.65406 R6 1.84108 0.00001 0.00003 -0.00001 0.00002 1.84109 R7 2.55561 -0.00001 -0.00002 0.00000 -0.00002 2.55559 R8 2.54013 0.00000 -0.00001 0.00000 -0.00001 2.54013 R9 2.73564 0.00001 0.00004 0.00000 0.00003 2.73568 R10 2.49454 0.00000 0.00000 0.00000 0.00000 2.49454 R11 2.56897 0.00000 0.00000 0.00000 0.00000 2.56897 R12 2.49727 0.00001 0.00003 -0.00001 0.00002 2.49729 R13 2.46219 0.00002 0.00004 0.00000 0.00003 2.46222 R14 2.60711 0.00002 0.00004 0.00001 0.00005 2.60716 R15 2.19181 0.00001 0.00001 0.00000 0.00000 2.19181 R16 2.04248 0.00000 0.00000 0.00000 0.00000 2.04249 R17 2.04181 0.00000 0.00000 0.00000 0.00000 2.04181 R18 2.93572 0.00001 0.00007 0.00000 0.00007 2.93579 R19 2.06051 0.00000 -0.00002 0.00001 -0.00001 2.06050 R20 2.06040 0.00000 0.00000 0.00000 0.00000 2.06040 R21 2.95524 0.00000 -0.00001 0.00000 -0.00001 2.95522 R22 2.88415 -0.00001 -0.00002 -0.00001 -0.00003 2.88412 R23 2.90168 0.00001 0.00002 0.00000 0.00002 2.90170 R24 2.84683 0.00000 0.00000 -0.00001 0.00000 2.84683 R25 2.06379 0.00000 0.00000 0.00000 0.00000 2.06380 R26 2.06365 0.00000 0.00000 0.00000 -0.00001 2.06364 R27 2.06425 0.00000 -0.00001 0.00000 -0.00001 2.06424 R28 2.06410 0.00000 0.00000 0.00000 0.00000 2.06411 R29 2.58137 -0.00001 -0.00001 0.00000 -0.00001 2.58135 R30 2.04049 0.00000 0.00000 0.00000 0.00000 2.04049 R31 2.78673 0.00000 0.00000 0.00000 0.00000 2.78673 R32 2.71257 0.00001 0.00001 0.00002 0.00003 2.71260 R33 2.64606 0.00001 0.00003 0.00000 0.00003 2.64609 R34 2.64535 0.00001 0.00000 0.00000 0.00000 2.64535 R35 2.61842 0.00000 -0.00001 0.00000 -0.00002 2.61840 R36 2.04922 0.00000 -0.00001 0.00000 0.00000 2.04922 R37 2.64499 0.00002 0.00004 0.00001 0.00004 2.64503 R38 2.04820 0.00000 0.00000 0.00000 0.00001 2.04820 R39 2.64398 0.00001 0.00001 0.00000 0.00001 2.64400 R40 2.61938 0.00000 0.00001 0.00000 0.00000 2.61939 R41 2.04843 0.00000 0.00000 0.00000 0.00000 2.04843 R42 2.04765 0.00000 0.00000 0.00000 0.00000 2.04765 R43 2.63380 0.00000 0.00000 0.00000 0.00000 2.63380 R44 2.63595 -0.00001 -0.00001 0.00000 -0.00001 2.63594 R45 2.61784 0.00001 0.00002 0.00000 0.00002 2.61785 R46 2.04399 0.00000 0.00001 0.00000 0.00001 2.04399 R47 2.61718 0.00000 0.00000 0.00000 0.00000 2.61717 R48 2.62746 0.00000 0.00001 0.00000 0.00001 2.62746 R49 2.04687 0.00000 0.00001 0.00000 0.00001 2.04688 R50 2.61597 0.00000 -0.00001 0.00000 -0.00001 2.61597 R51 2.04731 0.00000 -0.00001 0.00000 -0.00001 2.04730 A1 1.56331 0.00001 0.00002 0.00000 0.00002 1.56332 A2 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0.00002 -0.00001 0.00755 D84 -3.14054 0.00000 -0.00003 0.00001 -0.00002 -3.14056 D85 0.00727 0.00000 0.00001 -0.00002 0.00000 0.00727 D86 3.13919 0.00000 0.00003 -0.00001 0.00001 3.13920 D87 -3.11599 0.00000 -0.00004 0.00000 -0.00003 -3.11603 D88 0.01592 0.00000 -0.00002 0.00001 -0.00002 0.01591 D89 3.13797 0.00000 0.00001 0.00001 0.00002 3.13799 D90 0.00041 0.00000 -0.00001 0.00002 0.00000 0.00041 D91 0.00603 0.00000 0.00000 0.00001 0.00000 0.00604 D92 -3.13153 0.00000 -0.00003 0.00001 -0.00001 -3.13154 D93 -3.14157 0.00000 -0.00003 0.00001 -0.00002 -3.14159 D94 0.00317 0.00000 0.00000 0.00000 0.00000 0.00317 D95 -0.00401 0.00000 -0.00001 0.00000 0.00000 -0.00402 D96 3.14072 0.00000 0.00002 0.00000 0.00002 3.14074 D97 -0.00003 0.00000 0.00003 -0.00002 0.00001 -0.00002 D98 -3.13510 0.00000 0.00003 -0.00001 0.00002 -3.13508 D99 3.13841 0.00000 0.00000 -0.00001 -0.00001 3.13840 D100 0.00335 0.00000 0.00000 0.00000 0.00000 0.00334 D101 -3.10963 0.00000 -0.00002 0.00000 -0.00002 -3.10965 D102 0.02719 0.00000 0.00000 -0.00001 0.00000 0.02719 D103 0.00176 0.00000 0.00000 -0.00001 -0.00001 0.00174 D104 3.13859 0.00000 0.00003 -0.00002 0.00001 3.13859 D105 -0.02215 0.00000 0.00000 0.00000 0.00001 -0.02214 D106 3.10866 0.00000 0.00006 0.00001 0.00007 3.10872 D107 -3.13278 0.00000 -0.00002 0.00002 0.00000 -3.13278 D108 -0.00198 0.00000 0.00003 0.00003 0.00006 -0.00192 D109 3.13921 0.00000 -0.00004 0.00000 -0.00004 3.13917 D110 -0.00039 0.00000 -0.00004 0.00000 -0.00004 -0.00043 D111 0.00242 0.00000 -0.00007 0.00000 -0.00006 0.00236 D112 -3.13719 0.00000 -0.00006 0.00001 -0.00006 -3.13724 D113 -3.14047 0.00000 0.00004 0.00001 0.00005 -3.14042 D114 0.00059 0.00000 0.00003 0.00001 0.00004 0.00063 D115 -0.00087 0.00000 0.00004 0.00001 0.00005 -0.00082 D116 3.14019 0.00000 0.00003 0.00001 0.00004 3.14022 D117 0.00069 0.00000 -0.00001 0.00000 0.00000 0.00069 D118 3.14117 0.00000 -0.00001 0.00000 -0.00001 3.14116 D119 -3.14036 0.00000 0.00000 0.00000 0.00001 -3.14035 D120 0.00012 0.00000 0.00000 0.00000 0.00000 0.00012 D121 3.13175 0.00000 0.00002 -0.00001 0.00001 3.13175 D122 0.00075 0.00000 -0.00003 -0.00002 -0.00005 0.00070 D123 -0.00876 0.00000 0.00002 -0.00001 0.00002 -0.00874 D124 -3.13975 0.00000 -0.00003 -0.00001 -0.00004 -3.13979 Item Value Threshold Converged? Maximum Force 0.000018 0.000002 NO RMS Force 0.000004 0.000001 NO Maximum Displacement 0.001593 0.000006 NO RMS Displacement 0.000337 0.000004 NO Predicted change in Energy=-1.828445D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992854 7.927874 6.677313 2 9 0 -2.007055 10.812287 2.835599 3 9 0 2.412124 9.469503 -0.000024 4 8 0 1.072990 8.393500 4.471254 5 7 0 1.117165 11.169766 5.084423 6 7 0 2.151692 10.906633 5.914718 7 7 0 2.699567 12.550886 4.462285 8 7 0 -0.511393 7.358156 6.486227 9 7 0 3.789762 4.281641 11.978498 10 6 0 3.071434 11.759393 5.503118 11 6 0 1.463984 12.145336 4.227222 12 6 0 -0.104953 10.396183 5.145302 13 6 0 -0.064498 9.169050 4.193446 14 6 0 -1.365186 8.319429 4.372170 15 6 0 -1.373678 7.104200 3.433577 16 6 0 -1.499376 7.859329 5.800376 17 6 0 -2.209221 7.235839 8.040607 18 6 0 -0.890931 7.007166 7.765364 19 6 0 2.997830 4.744056 11.268370 20 6 0 0.109691 6.428989 8.681407 21 6 0 -0.108352 6.398474 10.064238 22 6 0 0.832858 5.843574 10.916351 23 6 0 2.017500 5.316060 10.389583 24 6 0 2.251233 5.348806 9.010489 25 6 0 1.300565 5.902544 8.167321 26 6 0 0.062460 9.652392 2.751370 27 6 0 1.188021 9.325499 1.997188 28 6 0 1.313315 9.799702 0.701614 29 6 0 0.352978 10.600237 0.105811 30 6 0 -0.775593 10.932519 0.846832 31 6 0 -0.899274 10.457712 2.141272 32 1 0 4.042516 11.816739 5.974201 33 1 0 0.794512 12.524704 3.468725 34 1 0 0.904684 7.946570 5.320442 35 1 0 -2.219809 8.956979 4.135818 36 1 0 -2.757731 7.022306 8.945848 37 1 0 -1.011487 6.825653 10.485885 38 1 0 0.658299 5.825428 11.985912 39 1 0 3.169915 4.940255 8.605362 40 1 0 1.475362 5.924211 7.098164 41 1 0 1.961349 8.705524 2.430233 42 1 0 0.485493 10.953756 -0.909424 43 1 0 -1.558934 11.555753 0.432486 44 1 0 -0.946292 11.045187 4.900659 45 1 0 -0.210356 10.061497 6.177613 46 1 0 -0.494481 6.482329 3.614741 47 1 0 -2.270261 6.502805 3.599983 48 1 0 -1.364948 7.426575 2.389992 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.904121 0.000000 3 F 8.727957 5.419683 0.000000 4 O 4.649149 4.244122 4.789926 0.000000 5 N 5.471692 3.865974 5.515380 2.843515 0.000000 6 N 5.993405 5.175427 6.092401 3.092414 1.352359 7 N 7.660433 5.274573 5.430447 4.464268 2.190558 8 N 2.553182 5.243577 7.421333 2.764475 4.375571 9 N 9.348875 12.642983 13.126188 8.980365 10.105311 10 C 7.268759 5.814096 5.996904 4.048179 2.083778 11 C 6.607067 3.970106 5.092019 3.780040 1.344178 12 C 4.096287 3.020904 5.802482 2.419220 1.447657 13 C 4.035515 2.884008 4.879459 1.404469 2.488581 14 C 2.848912 2.997897 5.891250 2.441313 3.846271 15 C 3.717794 3.809023 5.631746 2.953854 5.045634 16 C 1.733261 4.215162 7.178936 2.944311 4.279937 17 C 1.718011 6.318540 9.539278 4.985315 5.939667 18 C 2.539614 6.326710 8.790593 4.077998 5.342952 19 C 8.191629 11.531865 12.233135 7.951367 9.114156 20 C 3.986081 7.607061 9.482256 4.744748 6.035583 21 C 4.704325 8.679864 10.820046 6.054516 7.004689 22 C 6.078636 9.902109 11.610715 6.935349 7.903197 23 C 6.760634 10.171933 11.196015 6.737162 7.951176 24 C 6.292515 9.279650 9.909358 5.591339 7.112220 25 C 4.975493 7.967006 8.981330 4.462910 6.105859 26 C 5.265163 2.373888 3.622780 2.358809 2.976233 27 C 6.429358 3.622428 2.346917 2.646291 3.596854 28 C 7.599724 4.074810 1.344883 4.030551 4.596147 29 C 7.843517 3.614757 2.351561 4.944209 5.069016 30 C 6.923774 2.342253 3.608202 4.795864 4.647150 31 C 5.599895 1.354619 4.065349 3.685053 3.638020 32 H 8.069329 6.888908 6.622618 4.774463 3.125373 33 H 6.765354 3.343949 4.897259 4.260218 2.133177 34 H 4.127015 4.781735 5.735770 0.974265 3.238803 35 H 2.848833 2.275522 6.230784 3.357462 4.114811 36 H 2.453893 7.229288 10.618135 6.047858 6.864900 37 H 4.432373 8.683967 11.343074 6.555835 7.251087 38 H 6.777346 10.756444 12.649816 7.952172 8.740884 39 H 7.114981 9.724810 9.754025 5.780384 7.444299 40 H 4.914950 7.361383 7.989423 3.627664 5.630213 41 H 6.571648 4.511208 2.587086 2.247734 3.718852 42 H 8.877693 4.500889 2.596521 5.987634 6.030910 43 H 7.363117 2.555095 4.506529 5.765285 5.380615 44 H 4.130684 2.333223 6.146416 3.360555 2.075367 45 H 3.541799 3.867928 6.737289 2.709401 2.045883 46 H 4.208422 4.652255 5.517072 2.615943 5.170052 47 H 3.467408 4.384654 6.609544 3.938422 5.954724 48 H 4.613296 3.474753 4.914468 3.348154 5.237587 6 7 8 9 10 6 N 0.000000 7 N 2.261260 0.000000 8 N 4.473291 6.432033 0.000000 9 N 9.129251 11.227751 7.624299 0.000000 10 C 1.320053 1.359440 5.759691 9.917829 0.000000 11 C 2.203400 1.321511 5.649983 11.284026 2.088243 12 C 2.438239 3.602026 3.345576 9.962379 3.475027 13 C 3.300526 4.375974 2.955654 9.967403 4.273077 14 C 4.630498 5.868183 2.474317 10.036606 5.726779 15 C 5.748286 6.878659 3.182247 10.375145 6.761127 16 C 4.757040 6.436793 1.302949 8.885046 6.015909 17 C 6.083723 8.071574 2.305141 7.760289 7.401804 18 C 5.280936 7.384771 1.379650 6.862061 6.588001 19 C 8.207003 10.361387 6.482056 1.159857 9.080667 20 C 5.645673 7.873123 2.463314 5.387470 6.876529 21 C 6.530682 8.781711 3.726338 4.831218 7.723620 22 C 7.238109 9.493556 4.871034 3.508715 8.325337 23 C 7.162188 9.377675 5.079532 2.595301 8.155051 24 C 6.362637 8.529778 4.247527 3.509273 7.353231 25 C 5.553336 7.738536 2.868462 4.832029 6.673578 26 C 3.993092 4.275843 4.420632 11.308300 4.589716 27 C 4.333092 4.331812 5.187477 11.481991 4.665043 28 C 5.394871 4.861415 6.538536 12.796480 5.475930 29 C 6.088732 5.318870 7.208879 13.881529 6.153419 30 C 5.852618 5.269474 6.681965 13.747387 6.096256 31 C 4.873277 4.766565 5.351293 12.526051 5.363106 32 H 2.099297 2.151365 6.393686 9.638111 1.080837 33 H 3.231559 2.148740 6.124044 12.220305 3.147829 34 H 3.266522 5.015751 1.926281 8.129275 4.389282 35 H 5.106433 6.101066 3.316525 10.930753 6.141684 36 H 6.955442 8.969372 3.347920 7.718671 8.262660 37 H 6.896061 9.101317 4.065823 5.634881 8.114185 38 H 8.056566 10.295801 5.827861 3.491332 9.113824 39 H 6.623746 8.678019 4.887638 3.492282 7.492280 40 H 5.165510 7.235976 2.525443 5.645543 6.256274 41 H 4.125863 4.411463 4.937706 10.680974 4.472250 42 H 7.024768 6.025629 8.283585 14.884014 6.961094 43 H 6.651689 5.946797 7.440762 14.657137 6.869722 44 H 3.262671 3.968828 4.036999 10.875274 4.124945 45 H 2.522427 4.196077 2.737502 9.113614 3.756054 46 H 5.645050 6.909968 3.002131 9.651435 6.642975 47 H 6.656227 7.875407 3.486494 10.576245 7.732227 48 H 6.074640 6.860994 4.184779 11.331421 6.938756 11 12 13 14 15 11 C 0.000000 12 C 2.522692 0.000000 13 C 3.345995 1.553551 0.000000 14 C 4.760545 2.549280 1.563838 0.000000 15 C 5.839114 3.921328 2.560265 1.535516 0.000000 16 C 5.442993 2.968023 2.521203 1.506476 2.487520 17 C 7.220630 4.774777 4.810174 3.917140 4.684035 18 C 6.668199 4.355217 4.256210 3.668885 4.359683 19 C 10.330024 8.891893 8.888923 8.909364 9.277086 20 C 7.372279 5.318715 5.261185 4.931385 5.495090 21 C 8.340829 6.338581 6.491857 6.137535 6.787103 22 C 9.211676 7.410178 7.553905 7.334001 7.902524 23 C 9.215210 7.603613 7.587645 7.528084 7.942515 24 C 8.348187 6.779918 6.569686 6.589165 6.879195 25 C 7.384006 5.594718 5.322136 5.229793 5.568113 26 C 3.218257 2.512402 1.526212 2.538101 3.003528 27 C 3.605646 3.567740 2.533146 3.629268 3.682348 28 C 4.237288 4.702514 3.806440 4.778970 4.685006 29 C 4.539570 5.064367 4.351017 5.133809 5.126172 30 C 4.232454 4.383408 3.849066 4.427626 4.658861 31 C 3.575507 3.107882 2.562991 3.125098 3.625073 32 H 3.131891 4.461676 5.200857 6.636334 7.615639 33 H 1.080477 2.854917 3.538861 4.812987 5.838163 34 H 4.374652 2.655304 1.924549 2.488082 3.075837 35 H 4.872813 2.750087 2.166486 1.092114 2.154501 36 H 8.144554 5.732750 5.869185 4.953811 5.683963 37 H 8.578919 6.487858 6.781082 6.303490 7.067094 38 H 10.039305 8.262462 8.510274 8.263389 8.882939 39 H 8.601831 7.243198 6.914414 7.064409 7.216249 40 H 6.851630 5.129288 4.619256 4.608343 4.789425 41 H 3.912652 3.807825 2.725405 3.871179 3.833190 42 H 5.363062 6.108947 5.433871 6.185461 6.094034 43 H 4.887296 5.066488 4.698352 5.102200 5.371889 44 H 2.733730 1.090371 2.190343 2.807941 4.226863 45 H 3.309053 1.090316 2.180517 2.761895 4.198650 46 H 6.023319 4.220498 2.781772 2.169507 1.092031 47 H 6.795305 4.715395 3.510904 2.171532 1.092349 48 H 5.800429 4.242392 2.824860 2.173986 1.092278 16 17 18 19 20 16 C 0.000000 17 C 2.431307 0.000000 18 C 2.226559 1.365993 0.000000 19 C 7.734904 6.613684 5.702208 0.000000 20 C 3.596570 2.537516 1.474676 4.227614 0.000000 21 C 4.716945 3.034784 2.503549 3.719596 1.400248 22 C 5.972921 4.411638 3.775462 2.453561 2.420879 23 C 6.316444 5.202731 4.266772 1.435444 2.792169 24 C 5.538467 4.939354 3.764796 2.453804 2.421010 25 C 4.155852 3.756638 2.486848 3.720122 1.399860 26 C 3.866632 6.243099 5.748592 10.259018 6.749659 27 C 4.882212 7.240914 6.555041 10.498563 7.364194 28 C 6.137886 8.534779 7.909078 11.834419 8.745714 29 C 6.585731 8.991386 8.551387 12.879938 9.539358 30 C 5.874177 8.214081 7.955362 12.694261 9.079983 31 C 4.527776 6.848253 6.598238 11.451515 7.747386 32 H 6.812039 8.021153 7.118930 8.896204 7.198884 33 H 5.697739 7.608981 7.193403 11.235104 8.049769 34 H 2.453049 4.195335 3.175588 7.072143 3.772420 35 H 2.120050 4.267295 4.329121 9.790085 5.699095 36 H 3.489708 1.079779 2.208781 6.611430 2.940079 37 H 4.822916 2.753580 2.729233 4.584751 2.161139 38 H 6.859531 5.077141 4.648617 2.675376 3.403675 39 H 6.179904 5.875692 4.633377 2.675765 3.403980 40 H 3.778624 4.023024 2.686501 4.593614 2.150934 41 H 4.904133 7.143523 6.283593 9.740646 6.905681 42 H 7.650921 10.059196 9.629230 13.898593 10.611258 43 H 6.517771 8.773142 8.654881 13.586011 9.854579 44 H 3.356349 5.095625 4.951284 9.788161 6.059575 45 H 2.579423 3.930718 3.508999 8.030158 4.423407 46 H 2.771812 4.805871 4.202415 8.590451 5.102840 47 H 2.697434 4.501133 4.416709 9.468375 5.611639 48 H 3.440358 5.716522 5.412505 10.249650 6.538474 21 22 23 24 25 21 C 0.000000 22 C 1.385600 0.000000 23 C 2.407637 1.399691 0.000000 24 C 2.789235 2.426705 1.399144 0.000000 25 C 2.414392 2.789157 2.407573 1.386119 0.000000 26 C 8.005948 9.042540 8.998237 7.904945 6.702745 27 C 8.679018 9.581305 9.337876 8.132090 7.056899 28 C 10.062217 10.964609 10.698395 9.472463 8.421685 29 C 10.818406 11.820487 11.681144 10.510670 9.378389 30 C 10.293850 11.396477 11.419724 10.343347 9.121439 31 C 8.937358 10.064421 10.147847 9.122103 7.867790 32 H 7.957117 8.390796 8.115117 7.366268 6.877920 33 H 9.046914 10.005304 10.067697 9.182957 8.135472 34 H 5.091802 5.978458 5.818431 4.709355 3.526966 35 H 6.793405 8.061494 8.385741 7.534689 6.162436 36 H 2.942647 4.261997 5.272426 5.281524 4.281324 37 H 1.084398 2.133398 3.385691 3.873397 3.401977 38 H 2.146850 1.083863 2.157580 3.408482 3.872995 39 H 3.873210 3.408591 2.157019 1.083982 2.147638 40 H 3.395684 3.872708 3.390752 2.142441 1.083569 41 H 8.239185 9.026542 8.651177 7.392655 6.419308 42 H 11.896407 12.887342 12.719993 11.529873 10.419520 43 H 11.021450 12.176251 12.282851 11.252808 9.998159 44 H 6.996902 8.149277 8.469667 7.717748 6.493553 45 H 5.341722 6.429215 6.724821 6.024456 4.851671 46 H 6.461589 7.448715 7.319065 6.159376 4.927913 47 H 6.816988 7.974533 8.117384 7.144871 5.828523 48 H 7.844111 8.946231 8.938047 7.824632 6.542565 26 27 28 29 30 26 C 0.000000 27 C 1.393749 0.000000 28 C 2.405792 1.385308 0.000000 29 C 2.825206 2.428901 1.384949 0.000000 30 C 2.443015 2.785968 2.380735 1.390394 0.000000 31 C 1.394881 2.378964 2.720504 2.394065 1.384310 32 H 5.559846 5.492818 6.270339 7.037796 7.091258 33 H 3.049700 3.543329 3.918124 3.899707 3.445955 34 H 3.196764 3.609119 4.993460 5.876963 5.634927 35 H 2.758451 4.040155 4.998690 5.055738 4.099506 36 H 7.296739 8.316101 9.604933 10.031169 9.209381 37 H 8.304610 9.118390 10.487212 11.129024 10.480140 38 H 10.013863 10.597438 11.981622 12.807373 12.337647 39 H 8.132019 8.174731 9.462051 10.593059 10.567358 40 H 5.898326 6.137693 7.480744 8.486340 8.320403 41 H 2.146035 1.081634 2.145996 3.402901 3.867495 42 H 3.908186 3.404873 2.147690 1.083161 2.162226 43 H 3.410121 3.868861 3.377271 2.162206 1.083386 44 H 2.752618 3.992839 4.928391 4.987650 4.058983 45 H 3.461350 4.469128 5.690051 6.121631 5.430967 46 H 3.332401 3.678438 4.770681 5.476125 5.248289 47 H 4.010190 4.743023 5.666752 5.989955 5.425517 48 H 2.668773 3.205910 3.956695 4.270934 3.875606 31 32 33 34 35 31 C 0.000000 32 H 6.399968 0.000000 33 H 2.983873 4.162710 0.000000 34 H 4.434774 5.025097 4.939666 0.000000 35 H 2.823868 7.125629 4.718029 3.490947 0.000000 36 H 7.845899 8.835193 8.537780 5.235563 5.212361 37 H 9.101484 8.414819 9.218533 5.622274 6.806316 38 H 10.990952 9.137254 10.837035 6.999174 8.928274 39 H 9.422584 7.414208 9.463162 4.995989 8.072175 40 H 7.124767 6.524987 7.563259 2.752436 5.623830 41 H 3.367020 5.154670 4.126270 3.169520 4.522647 42 H 3.386795 7.796246 4.661712 6.930376 6.063023 43 H 2.135602 7.883841 3.961858 6.556502 4.572205 44 H 2.821623 5.161007 2.696257 3.633697 2.562701 45 H 4.113836 4.605342 3.796739 2.539877 3.070307 46 H 4.258948 7.389677 6.180058 2.647844 3.061401 47 H 4.432689 8.586382 6.758204 3.889049 2.512495 48 H 3.076768 7.833311 5.640731 3.742881 2.474032 36 37 38 39 40 36 H 0.000000 37 H 2.336612 0.000000 38 H 4.726919 2.457379 0.000000 39 H 6.291887 4.957339 4.303471 0.000000 40 H 4.747507 4.298100 4.956554 2.472109 0.000000 41 H 8.219257 8.790062 10.064983 7.332809 5.455407 42 H 11.095098 12.212094 13.878735 11.571494 9.507767 43 H 9.719393 11.124045 13.085656 11.529212 9.238641 44 H 5.985686 7.000248 8.945469 8.242462 6.076005 45 H 4.836210 5.447357 7.241214 6.599039 4.561381 46 H 5.816750 6.899114 8.475666 6.380602 4.040546 47 H 5.393123 7.007452 8.908372 7.555851 5.157686 48 H 6.714352 8.125855 9.936743 8.085641 5.700117 41 42 43 44 45 41 H 0.000000 42 H 4.287891 0.000000 43 H 4.950474 2.518492 0.000000 44 H 4.475646 5.984600 4.538786 0.000000 45 H 4.538483 7.176798 6.087524 1.771965 0.000000 46 H 3.518062 6.435999 6.082717 4.762079 4.411291 47 H 4.911905 6.909406 6.005939 4.906922 4.853006 48 H 3.563928 5.172164 4.573792 4.424146 4.756256 46 47 48 46 H 0.000000 47 H 1.775959 0.000000 48 H 1.774633 1.771164 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2319149 0.0729726 0.0655473 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.4821365498 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4396800202 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-13308.chk" B after Tr= -0.000225 0.000114 -0.000080 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= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 7.22D-15 for 3649. Iteration 1 A*A^-1 deviation from orthogonality is 2.86D-15 for 3457 3381. Iteration 1 A^-1*A deviation from unit magnitude is 7.44D-15 for 3649. Iteration 1 A^-1*A deviation from orthogonality is 2.60D-15 for 1399 615. Error on total polarization charges = 0.01037 SCF Done: E(RwB97XD) = -1794.99735037 A.U. after 7 cycles NFock= 7 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 -0.000000252 0.000001509 0.000001054 2 9 0.000000470 0.000001106 0.000001507 3 9 -0.000000562 -0.000000998 -0.000001199 4 8 0.000000935 -0.000000182 -0.000000834 5 7 0.000004168 -0.000003465 -0.000001378 6 7 -0.000000037 0.000000758 0.000000335 7 7 0.000005298 -0.000001562 -0.000001201 8 7 0.000002028 0.000000955 0.000002702 9 7 0.000002605 -0.000004729 0.000000606 10 6 0.000002745 -0.000000708 -0.000000732 11 6 -0.000000998 0.000001045 0.000002252 12 6 0.000000045 0.000001359 0.000001003 13 6 -0.000000501 -0.000000856 0.000000792 14 6 -0.000001252 0.000001611 -0.000001705 15 6 -0.000003233 0.000000976 -0.000000118 16 6 -0.000001814 0.000002185 0.000000873 17 6 -0.000000102 0.000001638 0.000001993 18 6 -0.000001087 -0.000000404 -0.000002507 19 6 -0.000006191 0.000001330 -0.000007164 20 6 -0.000000354 -0.000000425 0.000000230 21 6 -0.000000453 0.000001125 0.000000438 22 6 0.000003338 -0.000003041 0.000001254 23 6 0.000000482 -0.000002151 0.000000027 24 6 0.000001327 -0.000002541 0.000000817 25 6 -0.000000377 -0.000001641 -0.000001956 26 6 0.000000191 0.000000651 -0.000001298 27 6 -0.000001268 0.000000340 -0.000001362 28 6 -0.000002176 0.000000617 0.000000642 29 6 -0.000000790 0.000000603 0.000000457 30 6 -0.000000319 0.000001947 0.000000142 31 6 -0.000000875 0.000001038 -0.000000299 32 1 0.000002102 -0.000002709 -0.000000958 33 1 0.000001720 0.000000177 0.000000559 34 1 -0.000001365 -0.000001094 0.000001738 35 1 0.000000825 0.000001667 0.000001210 36 1 0.000001029 0.000001276 0.000001551 37 1 0.000000814 -0.000000178 -0.000000402 38 1 0.000000790 -0.000001160 -0.000001400 39 1 -0.000001503 -0.000001943 -0.000001551 40 1 -0.000001244 -0.000001011 -0.000000732 41 1 -0.000001424 -0.000000812 -0.000000840 42 1 -0.000001018 0.000000832 0.000000269 43 1 -0.000000014 0.000001977 0.000001325 44 1 0.000002114 -0.000000736 0.000002285 45 1 0.000000867 0.000001132 -0.000000514 46 1 -0.000001148 0.000000176 0.000000044 47 1 -0.000001630 0.000002426 0.000000651 48 1 -0.000001903 0.000001890 0.000001393 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007164 RMS 0.000001717 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000005043 RMS 0.000000834 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 43 42 45 44 46 47 48 49 50 51 52 53 DE= -1.75D-08 DEPred=-1.83D-08 R= 9.55D-01 Trust test= 9.55D-01 RLast= 2.09D-03 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 1 -1 0 0 0 0 0 -1 0 0 -1 -1 0 -1 -1 ITU= 0 -1 -1 0 0 -1 0 -1 0 0 0 -1 0 0 0 -1 0 0 0 0 ITU= 0 0 -1 0 1 -1 1 1 1 0 -1 0 0 Eigenvalues --- 0.00000 0.00155 0.00258 0.00393 0.00503 Eigenvalues --- 0.00640 0.00766 0.00872 0.01284 0.01587 Eigenvalues --- 0.01689 0.01845 0.01903 0.02031 0.02087 Eigenvalues --- 0.02130 0.02151 0.02176 0.02192 0.02208 Eigenvalues --- 0.02211 0.02226 0.02230 0.02244 0.02259 Eigenvalues --- 0.02271 0.02280 0.02314 0.02364 0.02491 Eigenvalues --- 0.02543 0.02708 0.03073 0.03953 0.04519 Eigenvalues --- 0.04687 0.04997 0.05149 0.05181 0.05547 Eigenvalues --- 0.05582 0.05801 0.06229 0.06808 0.06878 Eigenvalues --- 0.08094 0.08325 0.08772 0.09312 0.12799 Eigenvalues --- 0.13424 0.14528 0.15202 0.15576 0.15838 Eigenvalues --- 0.15922 0.15995 0.16000 0.16002 0.16014 Eigenvalues --- 0.16048 0.16076 0.16199 0.17308 0.18031 Eigenvalues --- 0.19273 0.19553 0.20216 0.20784 0.21764 Eigenvalues --- 0.22019 0.22581 0.22797 0.23069 0.23279 Eigenvalues --- 0.23845 0.24152 0.24448 0.24757 0.24852 Eigenvalues --- 0.25060 0.25713 0.26177 0.26604 0.27661 Eigenvalues --- 0.28651 0.29320 0.29709 0.30247 0.31612 Eigenvalues --- 0.33030 0.33357 0.33574 0.34415 0.34509 Eigenvalues --- 0.34652 0.34808 0.34992 0.35181 0.35445 Eigenvalues --- 0.35502 0.35548 0.35588 0.35608 0.35634 Eigenvalues --- 0.35915 0.36059 0.36216 0.36756 0.37317 Eigenvalues --- 0.38500 0.39329 0.39907 0.41702 0.42472 Eigenvalues --- 0.43029 0.43405 0.45147 0.45281 0.45923 Eigenvalues --- 0.46638 0.47015 0.47186 0.47247 0.48045 Eigenvalues --- 0.48624 0.48856 0.49911 0.51055 0.51343 Eigenvalues --- 0.53051 0.53536 0.54213 0.56094 0.59234 Eigenvalues --- 0.63100 0.66923 1.28392 Eigenvalue 1 is 7.32D-07 Eigenvector: D38 D32 D36 D30 D35 1 0.30347 0.30000 0.29142 0.28795 0.28651 D33 D37 D31 D34 D5 1 0.27445 0.26458 0.26111 0.24762 -0.13757 En-DIIS/RFO-DIIS IScMMF= 0 using points: 53 52 51 50 49 RFO step: Lambda=-3.26264995D-10. DidBck=T Rises=F RFO-DIIS coefs: 0.03067 0.01529 0.73955 0.00216 0.21234 Iteration 1 RMS(Cart)= 0.00058553 RMS(Int)= 0.00000007 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 3.27539 0.00000 0.00000 -0.00006 -0.00006 3.27533 R2 3.24657 0.00000 0.00000 0.00000 0.00000 3.24657 R3 2.55986 0.00000 0.00000 0.00002 0.00002 2.55988 R4 2.54146 0.00000 0.00000 -0.00004 -0.00004 2.54142 R5 2.65406 0.00000 0.00000 -0.00005 -0.00005 2.65401 R6 1.84109 0.00000 0.00001 0.00001 0.00002 1.84112 R7 2.55559 0.00000 -0.00001 -0.00006 -0.00006 2.55553 R8 2.54013 0.00000 0.00000 0.00003 0.00003 2.54016 R9 2.73568 0.00000 0.00001 -0.00005 -0.00005 2.73563 R10 2.49454 0.00000 0.00000 0.00001 0.00001 2.49455 R11 2.56897 0.00000 0.00000 -0.00004 -0.00004 2.56893 R12 2.49729 0.00000 0.00000 0.00001 0.00002 2.49731 R13 2.46222 0.00000 0.00001 0.00004 0.00005 2.46227 R14 2.60716 0.00000 -0.00001 0.00000 -0.00001 2.60715 R15 2.19181 0.00000 0.00000 -0.00001 0.00000 2.19181 R16 2.04249 0.00000 0.00000 0.00000 0.00000 2.04248 R17 2.04181 0.00000 0.00000 0.00003 0.00002 2.04183 R18 2.93579 0.00000 0.00001 0.00003 0.00003 2.93582 R19 2.06050 0.00000 -0.00001 0.00001 0.00000 2.06051 R20 2.06040 0.00000 0.00000 0.00001 0.00000 2.06040 R21 2.95522 0.00000 -0.00001 0.00001 0.00000 2.95523 R22 2.88412 0.00000 0.00001 0.00003 0.00004 2.88417 R23 2.90170 0.00000 0.00000 0.00005 0.00005 2.90175 R24 2.84683 0.00000 0.00001 0.00000 0.00001 2.84683 R25 2.06380 0.00000 0.00000 0.00001 0.00001 2.06380 R26 2.06364 0.00000 0.00000 -0.00001 0.00000 2.06364 R27 2.06424 0.00000 0.00000 0.00000 0.00000 2.06424 R28 2.06411 0.00000 0.00000 0.00000 0.00000 2.06411 R29 2.58135 0.00000 0.00000 0.00000 0.00000 2.58135 R30 2.04049 0.00000 0.00000 -0.00001 -0.00001 2.04047 R31 2.78673 0.00000 0.00000 0.00003 0.00003 2.78676 R32 2.71260 -0.00001 -0.00002 -0.00001 -0.00003 2.71257 R33 2.64609 0.00000 0.00000 0.00001 0.00001 2.64610 R34 2.64535 0.00000 0.00000 0.00001 0.00001 2.64536 R35 2.61840 0.00000 0.00000 -0.00002 -0.00002 2.61839 R36 2.04922 0.00000 0.00000 0.00000 0.00000 2.04922 R37 2.64503 0.00000 -0.00001 0.00000 -0.00001 2.64502 R38 2.04820 0.00000 0.00000 0.00000 0.00000 2.04821 R39 2.64400 0.00000 -0.00001 -0.00002 -0.00002 2.64398 R40 2.61939 0.00000 0.00000 0.00000 0.00000 2.61939 R41 2.04843 0.00000 0.00000 0.00000 0.00000 2.04843 R42 2.04765 0.00000 0.00000 0.00000 0.00000 2.04765 R43 2.63380 0.00000 0.00000 -0.00001 -0.00001 2.63379 R44 2.63594 0.00000 0.00000 0.00001 0.00002 2.63596 R45 2.61785 0.00000 0.00000 0.00001 0.00001 2.61787 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61717 0.00000 0.00000 0.00000 0.00000 2.61717 R48 2.62746 0.00000 0.00000 0.00001 0.00001 2.62747 R49 2.04688 0.00000 0.00000 0.00000 0.00000 2.04688 R50 2.61597 0.00000 0.00000 -0.00001 -0.00001 2.61596 R51 2.04730 0.00000 0.00000 0.00000 0.00000 2.04730 A1 1.56332 0.00000 0.00000 0.00000 0.00000 1.56332 A2 1.86065 0.00000 -0.00002 0.00001 -0.00001 1.86064 A3 1.91280 0.00000 0.00000 -0.00004 -0.00003 1.91276 A4 2.11298 0.00000 0.00000 0.00004 0.00004 2.11301 A5 2.25553 0.00000 0.00001 0.00000 0.00001 2.25554 A6 1.78837 0.00000 0.00000 0.00006 0.00006 1.78843 A7 1.78572 0.00000 0.00000 0.00002 0.00002 1.78573 A8 1.95767 0.00000 0.00000 0.00001 0.00001 1.95768 A9 2.00894 0.00000 0.00000 -0.00004 -0.00004 2.00890 A10 2.12277 0.00000 0.00000 0.00000 0.00000 2.12277 A11 2.15146 0.00000 0.00000 0.00003 0.00003 2.15149 A12 1.92894 0.00000 0.00000 0.00000 0.00000 1.92894 A13 2.14437 0.00000 0.00000 -0.00001 -0.00001 2.14436 A14 2.20985 0.00000 0.00000 0.00001 0.00001 2.20986 A15 1.95448 0.00000 0.00001 -0.00001 0.00000 1.95449 A16 1.90064 0.00000 0.00001 0.00003 0.00004 1.90068 A17 1.86028 0.00000 -0.00001 0.00003 0.00002 1.86030 A18 1.93133 0.00000 0.00001 -0.00003 -0.00002 1.93132 A19 1.91788 0.00000 -0.00001 -0.00002 -0.00002 1.91785 A20 1.89710 0.00000 -0.00001 -0.00001 -0.00002 1.89708 A21 1.91354 0.00000 0.00000 -0.00001 -0.00001 1.91353 A22 1.92945 0.00000 0.00000 0.00004 0.00004 1.92948 A23 1.86963 0.00000 0.00001 0.00003 0.00005 1.86968 A24 1.91501 0.00000 -0.00001 0.00002 0.00002 1.91503 A25 1.90809 0.00000 0.00001 -0.00005 -0.00004 1.90805 A26 1.92755 0.00000 -0.00001 -0.00004 -0.00005 1.92749 A27 1.94412 0.00000 0.00000 0.00002 0.00002 1.94414 A28 1.92662 0.00000 0.00002 -0.00004 -0.00002 1.92660 A29 1.88490 0.00000 -0.00001 0.00000 -0.00001 1.88489 A30 1.91484 0.00000 0.00000 0.00000 0.00000 1.91484 A31 1.90223 0.00000 0.00000 0.00002 0.00002 1.90224 A32 1.88995 0.00000 0.00000 0.00000 0.00000 1.88995 A33 1.92285 0.00000 0.00000 -0.00003 -0.00003 1.92282 A34 1.92531 0.00000 0.00000 0.00000 0.00000 1.92532 A35 1.92878 0.00000 -0.00001 0.00001 0.00000 1.92878 A36 1.89866 0.00000 0.00000 0.00001 0.00001 1.89867 A37 1.89667 0.00000 0.00000 0.00000 0.00000 1.89667 A38 1.89083 0.00000 0.00000 0.00001 0.00002 1.89084 A39 1.98478 0.00000 0.00000 0.00000 0.00000 1.98478 A40 2.14639 0.00000 -0.00001 0.00009 0.00008 2.14647 A41 2.15193 0.00000 0.00001 -0.00009 -0.00008 2.15184 A42 1.92595 0.00000 0.00000 0.00003 0.00003 1.92598 A43 2.10972 0.00000 0.00001 -0.00008 -0.00007 2.10965 A44 2.24729 0.00000 -0.00001 0.00005 0.00004 2.24733 A45 1.99294 0.00000 0.00001 -0.00004 -0.00004 1.99291 A46 2.08175 0.00000 0.00001 0.00000 0.00001 2.08176 A47 2.20845 0.00000 -0.00001 0.00004 0.00003 2.20848 A48 2.11337 0.00000 -0.00001 -0.00001 -0.00002 2.11335 A49 2.09043 0.00000 0.00001 0.00004 0.00004 2.09047 A50 2.07939 0.00000 0.00000 -0.00003 -0.00002 2.07936 A51 2.10631 0.00000 0.00000 0.00001 0.00001 2.10632 A52 2.10029 0.00000 -0.00001 0.00001 0.00000 2.10029 A53 2.07644 0.00000 0.00001 -0.00002 -0.00001 2.07643 A54 2.08794 0.00000 0.00000 0.00002 0.00001 2.08796 A55 2.09921 0.00000 0.00000 -0.00001 -0.00001 2.09921 A56 2.09599 0.00000 0.00000 -0.00001 -0.00001 2.09598 A57 2.09185 0.00000 -0.00001 0.00000 -0.00001 2.09184 A58 2.09286 0.00000 0.00000 0.00002 0.00003 2.09289 A59 2.09846 0.00000 0.00001 -0.00002 -0.00001 2.09845 A60 2.08789 0.00000 0.00000 0.00002 0.00001 2.08790 A61 2.09571 0.00000 0.00000 -0.00001 0.00000 2.09571 A62 2.09958 0.00000 0.00000 -0.00001 -0.00001 2.09957 A63 2.10633 0.00000 0.00000 0.00001 0.00000 2.10634 A64 2.08526 0.00000 0.00000 0.00001 0.00001 2.08527 A65 2.09157 0.00000 0.00000 -0.00002 -0.00002 2.09156 A66 2.09924 0.00000 0.00001 0.00000 0.00000 2.09924 A67 2.13976 0.00000 0.00000 -0.00001 -0.00001 2.13975 A68 2.04377 0.00000 0.00000 0.00001 0.00000 2.04378 A69 2.09303 0.00000 0.00000 0.00000 0.00000 2.09304 A70 2.08884 0.00000 0.00000 -0.00001 -0.00002 2.08882 A71 2.10130 0.00000 0.00000 0.00001 0.00001 2.10131 A72 2.06891 0.00000 0.00000 0.00002 0.00001 2.06892 A73 2.07603 0.00000 0.00000 0.00000 0.00000 2.07604 A74 2.13824 0.00000 0.00000 -0.00001 -0.00002 2.13823 A75 2.06201 0.00000 0.00000 0.00002 0.00002 2.06203 A76 2.10255 0.00000 0.00000 -0.00002 -0.00002 2.10252 A77 2.11863 0.00000 0.00000 0.00001 0.00000 2.11863 A78 2.08163 0.00000 0.00000 -0.00001 -0.00001 2.08162 A79 2.11828 0.00000 0.00000 0.00000 0.00000 2.11828 A80 2.08327 0.00000 0.00000 0.00001 0.00001 2.08328 A81 2.08377 0.00000 0.00000 0.00000 -0.00001 2.08377 A82 2.05169 0.00000 0.00000 0.00000 0.00001 2.05170 A83 2.14768 0.00000 0.00000 0.00000 0.00000 2.14768 A84 3.14150 0.00000 0.00000 0.00001 0.00001 3.14151 A85 3.14189 0.00000 0.00000 0.00002 0.00002 3.14191 D1 0.00025 0.00000 0.00000 0.00007 0.00007 0.00032 D2 3.12765 0.00000 -0.00005 0.00001 -0.00004 3.12762 D3 0.00808 0.00000 -0.00001 -0.00006 -0.00007 0.00801 D4 -3.11308 0.00000 -0.00001 -0.00002 -0.00003 -3.11311 D5 1.26439 0.00000 -0.00006 0.00027 0.00021 1.26460 D6 -0.84906 0.00000 -0.00005 0.00022 0.00017 -0.84889 D7 -2.95009 0.00000 -0.00004 0.00022 0.00018 -2.94991 D8 0.00511 0.00000 -0.00003 -0.00015 -0.00018 0.00493 D9 3.08662 0.00000 0.00005 -0.00001 0.00004 3.08666 D10 -0.00612 0.00000 0.00003 0.00016 0.00019 -0.00593 D11 -3.14017 0.00000 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0.00019 -3.13612 D30 0.95264 0.00000 0.00001 -0.00054 -0.00053 0.95212 D31 3.07478 0.00000 0.00000 -0.00048 -0.00048 3.07430 D32 -1.09209 0.00000 -0.00001 -0.00055 -0.00056 -1.09264 D33 3.07673 0.00000 0.00003 -0.00052 -0.00049 3.07624 D34 -1.08431 0.00000 0.00003 -0.00047 -0.00044 -1.08475 D35 1.03200 0.00000 0.00001 -0.00053 -0.00052 1.03149 D36 -1.11128 0.00000 0.00002 -0.00056 -0.00054 -1.11182 D37 1.01085 0.00000 0.00002 -0.00050 -0.00049 1.01037 D38 3.12717 0.00000 0.00000 -0.00057 -0.00057 3.12661 D39 -1.04227 0.00000 -0.00002 0.00000 -0.00002 -1.04229 D40 1.08951 0.00000 -0.00002 -0.00001 -0.00002 1.08949 D41 -3.13055 0.00000 -0.00001 -0.00003 -0.00004 -3.13059 D42 3.12834 0.00000 -0.00001 -0.00003 -0.00004 3.12830 D43 -1.02306 0.00000 -0.00001 -0.00004 -0.00004 -1.02311 D44 1.04006 0.00000 0.00000 -0.00006 -0.00006 1.04000 D45 1.02377 0.00000 -0.00001 0.00004 0.00003 1.02380 D46 -3.12763 0.00000 -0.00001 0.00003 0.00003 -3.12761 D47 -1.06451 0.00000 0.00000 0.00001 0.00001 -1.06450 D48 -0.02882 0.00000 0.00003 0.00014 0.00016 -0.02865 D49 -3.13850 0.00000 0.00001 0.00018 0.00020 -3.13830 D50 2.04342 0.00000 0.00003 0.00012 0.00015 2.04358 D51 -1.06626 0.00000 0.00002 0.00017 0.00019 -1.06608 D52 -2.13106 0.00000 0.00003 0.00009 0.00012 -2.13094 D53 1.04244 0.00000 0.00001 0.00014 0.00015 1.04259 D54 1.00704 0.00000 0.00002 -0.00006 -0.00003 1.00700 D55 3.10350 0.00000 0.00003 -0.00007 -0.00004 3.10346 D56 -1.08917 0.00000 0.00002 -0.00004 -0.00002 -1.08919 D57 -1.13154 0.00000 0.00001 -0.00002 -0.00002 -1.13156 D58 0.96493 0.00000 0.00001 -0.00004 -0.00002 0.96490 D59 3.05544 0.00000 0.00001 -0.00001 0.00000 3.05544 D60 3.08501 0.00000 0.00001 -0.00004 -0.00003 3.08498 D61 -1.10171 0.00000 0.00002 -0.00005 -0.00003 -1.10175 D62 0.98880 0.00000 0.00001 -0.00002 -0.00001 0.98879 D63 2.36953 0.00000 0.00019 -0.00005 0.00014 2.36966 D64 -0.78761 0.00000 0.00014 -0.00012 0.00002 -0.78759 D65 -1.76473 0.00000 0.00020 -0.00005 0.00014 -1.76459 D66 1.36131 0.00000 0.00015 -0.00012 0.00003 1.36134 D67 0.30949 0.00000 0.00019 -0.00003 0.00017 0.30966 D68 -2.84765 0.00000 0.00014 -0.00009 0.00005 -2.84760 D69 -0.01467 0.00000 0.00001 0.00004 0.00005 -0.01462 D70 3.13765 0.00000 -0.00001 -0.00014 -0.00016 3.13749 D71 3.10443 0.00000 0.00002 -0.00001 0.00001 3.10444 D72 -0.02643 0.00000 -0.00001 -0.00019 -0.00020 -0.02663 D73 2.83204 0.00000 -0.00003 -0.00003 -0.00006 2.83198 D74 -0.30735 0.00000 -0.00003 0.00003 0.00000 -0.30734 D75 -0.32077 0.00000 0.00000 0.00016 0.00016 -0.32061 D76 2.82303 0.00000 0.00000 0.00022 0.00022 2.82325 D77 3.13258 0.00000 0.00000 0.00014 0.00015 3.13272 D78 -0.02756 0.00000 0.00002 0.00003 0.00005 -0.02751 D79 -0.01121 0.00000 0.00000 0.00008 0.00008 -0.01113 D80 3.11184 0.00000 0.00002 -0.00003 -0.00001 3.11183 D81 -3.13621 0.00000 -0.00002 -0.00007 -0.00009 -3.13630 D82 -0.00113 0.00000 -0.00001 -0.00012 -0.00013 -0.00127 D83 0.00755 0.00000 -0.00002 -0.00001 -0.00002 0.00752 D84 -3.14056 0.00000 -0.00001 -0.00006 -0.00007 -3.14063 D85 0.00727 0.00000 0.00001 -0.00009 -0.00007 0.00720 D86 3.13920 0.00000 0.00001 -0.00006 -0.00005 3.13915 D87 -3.11603 0.00000 0.00000 0.00002 0.00002 -3.11601 D88 0.01591 0.00000 -0.00001 0.00005 0.00004 0.01595 D89 3.13799 0.00000 -0.00001 0.00003 0.00002 3.13801 D90 0.00041 0.00000 -0.00001 0.00002 0.00001 0.00042 D91 0.00604 0.00000 0.00000 0.00000 0.00000 0.00604 D92 -3.13154 0.00000 -0.00001 0.00000 -0.00002 -3.13156 D93 -3.14159 0.00000 -0.00001 0.00004 0.00003 -3.14156 D94 0.00317 0.00000 0.00000 0.00001 0.00001 0.00317 D95 -0.00402 0.00000 0.00000 0.00005 0.00005 -0.00397 D96 3.14074 0.00000 0.00001 0.00002 0.00002 3.14076 D97 -0.00002 0.00000 0.00002 -0.00006 -0.00004 -0.00006 D98 -3.13508 0.00000 0.00001 0.00000 0.00001 -3.13507 D99 3.13840 0.00000 0.00001 -0.00003 -0.00001 3.13838 D100 0.00334 0.00000 0.00000 0.00003 0.00003 0.00338 D101 -3.10965 0.00000 0.00000 0.00002 0.00002 -3.10963 D102 0.02719 0.00000 0.00001 0.00002 0.00003 0.02722 D103 0.00174 0.00000 0.00001 -0.00002 -0.00001 0.00173 D104 3.13859 0.00000 0.00002 -0.00002 0.00000 3.13859 D105 -0.02214 0.00000 -0.00001 -0.00006 -0.00007 -0.02221 D106 3.10872 0.00000 -0.00001 0.00000 -0.00001 3.10872 D107 -3.13278 0.00000 -0.00002 -0.00002 -0.00004 -3.13282 D108 -0.00192 0.00000 -0.00002 0.00005 0.00002 -0.00189 D109 3.13917 0.00000 0.00000 0.00001 0.00001 3.13918 D110 -0.00043 0.00000 0.00000 0.00000 -0.00001 -0.00044 D111 0.00236 0.00000 0.00000 0.00001 0.00000 0.00236 D112 -3.13724 0.00000 -0.00001 -0.00001 -0.00001 -3.13726 D113 -3.14042 0.00000 -0.00001 0.00000 -0.00001 -3.14042 D114 0.00063 0.00000 -0.00001 0.00002 0.00001 0.00064 D115 -0.00082 0.00000 0.00000 0.00001 0.00001 -0.00081 D116 3.14022 0.00000 0.00000 0.00003 0.00002 3.14025 D117 0.00069 0.00000 -0.00001 0.00001 0.00000 0.00069 D118 3.14116 0.00000 0.00000 0.00001 0.00001 3.14117 D119 -3.14035 0.00000 0.00000 -0.00001 -0.00001 -3.14037 D120 0.00012 0.00000 0.00000 0.00000 0.00000 0.00012 D121 3.13175 0.00000 0.00001 0.00002 0.00004 3.13179 D122 0.00070 0.00000 0.00002 -0.00004 -0.00002 0.00068 D123 -0.00874 0.00000 0.00001 0.00002 0.00003 -0.00871 D124 -3.13979 0.00000 0.00001 -0.00004 -0.00003 -3.13982 Item Value Threshold Converged? Maximum Force 0.000005 0.000002 NO RMS Force 0.000001 0.000001 YES Maximum Displacement 0.003532 0.000006 NO RMS Displacement 0.000586 0.000004 NO Predicted change in Energy=-1.706407D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.993047 7.927652 6.677151 2 9 0 -2.007068 10.812560 2.835673 3 9 0 2.411725 9.469261 -0.000311 4 8 0 1.072814 8.393466 4.471183 5 7 0 1.117300 11.169325 5.084821 6 7 0 2.151285 10.906065 5.915698 7 7 0 2.700425 12.549974 4.463411 8 7 0 -0.511556 7.358116 6.485999 9 7 0 3.790326 4.282915 11.978482 10 6 0 3.071535 11.758472 5.504479 11 6 0 1.464815 12.144808 4.227778 12 6 0 -0.105086 10.396169 5.145185 13 6 0 -0.064645 9.169001 4.193343 14 6 0 -1.365374 8.319426 4.372003 15 6 0 -1.373903 7.104191 3.433379 16 6 0 -1.499601 7.859309 5.800203 17 6 0 -2.209316 7.235625 8.040392 18 6 0 -0.891024 7.007012 7.765122 19 6 0 2.998288 4.745070 11.268305 20 6 0 0.109723 6.429030 8.681176 21 6 0 -0.108321 6.398511 10.064012 22 6 0 0.833047 5.843966 10.916166 23 6 0 2.017831 5.316724 10.389455 24 6 0 2.251538 5.349400 9.010366 25 6 0 1.300743 5.902845 8.167145 26 6 0 0.062290 9.652374 2.751251 27 6 0 1.187750 9.325347 1.996985 28 6 0 1.313038 9.799592 0.701418 29 6 0 0.352774 10.600295 0.105725 30 6 0 -0.775703 10.932726 0.846830 31 6 0 -0.899362 10.457886 2.141256 32 1 0 4.042385 11.815553 5.976070 33 1 0 0.795858 12.524254 3.468848 34 1 0 0.904403 7.946409 5.320296 35 1 0 -2.219959 8.957035 4.135653 36 1 0 -2.757842 7.022035 8.945604 37 1 0 -1.011558 6.825494 10.485638 38 1 0 0.658492 5.825864 11.985728 39 1 0 3.170320 4.941042 8.605271 40 1 0 1.475547 5.924439 7.097989 41 1 0 1.960998 8.705227 2.429963 42 1 0 0.485278 10.953819 -0.909511 43 1 0 -1.558981 11.556086 0.432554 44 1 0 -0.946130 11.045426 4.900192 45 1 0 -0.211049 10.061502 6.177447 46 1 0 -0.494715 6.482313 3.614557 47 1 0 -2.270499 6.502816 3.599779 48 1 0 -1.365149 7.426580 2.389799 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.904263 0.000000 3 F 8.727921 5.419685 0.000000 4 O 4.649139 4.244123 4.790019 0.000000 5 N 5.471645 3.866216 5.515825 2.843224 0.000000 6 N 5.992904 5.175635 6.093554 3.092390 1.352326 7 N 7.660425 5.275284 5.431294 4.463826 2.190577 8 N 2.553175 5.243531 7.421235 2.764355 4.375132 9 N 9.348923 12.642666 13.125937 8.980036 10.103973 10 C 7.268390 5.814592 5.998212 4.047945 2.083805 11 C 6.607296 3.970745 5.092341 3.779614 1.344194 12 C 4.096439 3.020723 5.802554 2.419203 1.447633 13 C 4.035565 2.884018 4.879477 1.404444 2.488578 14 C 2.848949 2.997965 5.891156 2.441327 3.846258 15 C 3.717764 3.809219 5.631586 2.953927 5.045658 16 C 1.733230 4.215169 7.178884 2.944305 4.279737 17 C 1.718011 6.318582 9.539186 4.985201 5.939341 18 C 2.539637 6.326706 8.790493 4.077860 5.342492 19 C 8.191679 11.531578 12.232896 7.951044 9.112883 20 C 3.986122 7.606973 9.482111 4.744533 6.034847 21 C 4.704332 8.679744 10.819923 6.054309 7.003938 22 C 6.078650 9.901896 11.610532 6.935073 7.902204 23 C 6.760699 10.171709 11.195801 6.736865 7.950034 24 C 6.292610 9.279476 9.909148 5.591056 7.111112 25 C 4.975596 7.966900 8.981144 4.462654 6.104931 26 C 5.265211 2.373900 3.622770 2.358851 2.976531 27 C 6.429351 3.622439 2.346917 2.646369 3.597214 28 C 7.599731 4.074831 1.344863 4.030636 4.596598 29 C 7.843543 3.614764 2.351545 4.944267 5.069486 30 C 6.923851 2.342263 3.608196 4.795914 4.647581 31 C 5.599994 1.354629 4.065340 3.685087 3.638358 32 H 8.068741 6.889410 6.624294 4.774277 3.125389 33 H 6.765926 3.344727 4.896843 4.259670 2.133197 34 H 4.126926 4.781719 5.735848 0.974276 3.238512 35 H 2.848948 2.275575 6.230656 3.357461 4.114905 36 H 2.453842 7.229315 10.618038 6.047742 6.864574 37 H 4.432339 8.683876 11.342993 6.555670 7.250498 38 H 6.777333 10.756200 12.649636 7.951894 8.739885 39 H 7.115095 9.724625 9.753783 5.780091 7.443115 40 H 4.915109 7.361363 7.989246 3.627450 5.629388 41 H 6.571589 4.511208 2.587109 2.247809 3.719124 42 H 8.877717 4.500905 2.596489 5.987694 6.031411 43 H 7.363224 2.555111 4.506520 5.765331 5.381046 44 H 4.131339 2.332822 6.146090 3.360517 2.075375 45 H 3.541543 3.867458 6.737536 2.709610 2.045877 46 H 4.208342 4.652409 5.516931 2.616001 5.169947 47 H 3.467340 4.384876 6.609361 3.938481 5.954732 48 H 4.613297 3.475014 4.914260 3.348236 5.237732 6 7 8 9 10 6 N 0.000000 7 N 2.261223 0.000000 8 N 4.472572 6.431413 0.000000 9 N 9.127427 11.225349 7.624331 0.000000 10 C 1.320061 1.359419 5.758911 9.915309 0.000000 11 C 2.203361 1.321519 5.649604 11.282321 2.088245 12 C 2.438215 3.602025 3.345559 9.961930 3.475037 13 C 3.300643 4.376017 2.955555 9.967098 4.273180 14 C 4.630398 5.868271 2.474289 10.036593 5.726753 15 C 5.748312 6.878783 3.182233 10.375338 6.761191 16 C 4.756577 6.436580 1.302975 8.885103 6.015498 17 C 6.082869 8.071101 2.305110 7.760332 7.400973 18 C 5.280021 7.384052 1.379647 6.862080 6.587014 19 C 8.205222 10.359142 6.482088 1.159855 9.078264 20 C 5.644439 7.871927 2.463329 5.387474 6.875078 21 C 6.529347 8.780449 3.726341 4.831189 7.722048 22 C 7.236524 9.491875 4.871035 3.508688 8.323375 23 C 7.160520 9.375705 5.079572 2.595285 8.152878 24 C 6.361096 8.527870 4.247594 3.509269 7.351180 25 C 5.551994 7.736994 2.868535 4.832027 6.671871 26 C 3.993665 4.276369 4.420551 11.308012 4.590367 27 C 4.333979 4.332397 5.187377 11.481716 4.665968 28 C 5.395892 4.862307 6.538450 12.796205 5.477127 29 C 6.089657 5.319975 7.208792 13.881225 6.154639 30 C 5.853323 5.270542 6.681904 13.747083 6.097277 31 C 4.873779 4.767357 5.351239 12.525752 5.363843 32 H 2.099303 2.151365 6.392742 9.634995 1.080836 33 H 3.231531 2.148765 6.123848 12.218854 3.147844 34 H 3.266309 5.015252 1.926108 8.129033 4.388874 35 H 5.106374 6.101378 3.316521 10.930732 6.141795 36 H 6.954534 8.968881 3.347896 7.718784 8.261768 37 H 6.894852 9.100314 4.065809 5.634836 8.112822 38 H 8.054944 10.294095 5.827849 3.491293 9.111817 39 H 6.622215 8.675924 4.887717 3.492290 7.490129 40 H 5.164400 7.234573 2.525577 5.645531 6.254790 41 H 4.126772 4.411773 4.937576 10.680707 4.473058 42 H 7.025762 6.026846 8.283497 14.883705 6.962432 43 H 6.652328 5.947954 7.440716 14.656827 6.870740 44 H 3.262614 3.968854 4.037313 10.875098 4.124952 45 H 2.522384 4.196081 2.737481 9.113456 3.756055 46 H 5.645010 6.909847 3.002081 9.651640 6.642876 47 H 6.656143 7.875535 3.486500 10.576588 7.732214 48 H 6.074873 6.861335 4.184753 11.331566 6.939069 11 12 13 14 15 11 C 0.000000 12 C 2.522690 0.000000 13 C 3.346022 1.553570 0.000000 14 C 4.760706 2.549313 1.563839 0.000000 15 C 5.839282 3.921389 2.560301 1.535540 0.000000 16 C 5.442957 2.968060 2.521188 1.506480 2.487541 17 C 7.220481 4.774835 4.810130 3.917135 4.683990 18 C 6.667813 4.355244 4.256137 3.668882 4.359657 19 C 10.328440 8.891481 8.888634 8.909352 9.277261 20 C 7.371509 5.318606 5.261035 4.931378 5.495122 21 C 8.340043 6.338465 6.491709 6.137514 6.787119 22 C 9.210552 7.409916 7.553678 7.333964 7.902588 23 C 9.213839 7.603283 7.587395 7.528083 7.942663 24 C 8.346835 6.779614 6.569457 6.589197 6.879382 25 C 7.382928 5.594511 5.321951 5.229833 5.568259 26 C 3.218608 2.512403 1.526235 2.538073 3.003529 27 C 3.605907 3.567807 2.533165 3.629191 3.682231 28 C 4.237723 4.702558 3.806468 4.778909 4.684917 29 C 4.540207 5.064332 4.351030 5.133762 5.126152 30 C 4.233188 4.383318 3.849088 4.427628 4.658944 31 C 3.576117 3.107776 2.563013 3.125125 3.625195 32 H 3.131900 4.461674 5.200966 6.636248 7.615667 33 H 1.080490 2.854917 3.538796 4.813230 5.838339 34 H 4.374267 2.655382 1.924528 2.488029 3.075787 35 H 4.873186 2.750082 2.166480 1.092118 2.154538 36 H 8.144416 5.732807 5.869136 4.953788 5.683895 37 H 8.578364 6.487823 6.780977 6.303456 7.067059 38 H 10.038177 8.262188 8.510039 8.263335 8.882985 39 H 8.600316 7.242851 6.914170 7.064458 7.216484 40 H 6.850636 5.129153 4.619128 4.608449 4.789629 41 H 3.912679 3.807942 2.725404 3.871061 3.832978 42 H 5.363739 6.108916 5.433885 6.185412 6.094003 43 H 4.888115 5.066371 4.698377 5.102225 5.372017 44 H 2.733759 1.090372 2.190347 2.808171 4.227040 45 H 3.309062 1.090319 2.180519 2.761689 4.198551 46 H 6.023259 4.220533 2.781771 2.169506 1.092030 47 H 6.795515 4.715452 3.510933 2.171555 1.092348 48 H 5.800736 4.242449 2.824909 2.174007 1.092277 16 17 18 19 20 16 C 0.000000 17 C 2.431281 0.000000 18 C 2.226585 1.365991 0.000000 19 C 7.734961 6.613730 5.702229 0.000000 20 C 3.596613 2.537547 1.474691 4.227619 0.000000 21 C 4.716954 3.034794 2.503556 3.719571 1.400254 22 C 5.972933 4.411662 3.775470 2.453536 2.420883 23 C 6.316511 5.202793 4.266807 1.435430 2.792189 24 C 5.538577 4.939424 3.764838 2.453800 2.421019 25 C 4.155970 3.756711 2.486895 3.720120 1.399866 26 C 3.866613 6.243068 5.748535 10.258749 6.749535 27 C 4.882170 7.240840 6.554951 10.498302 7.364048 28 C 6.137854 8.534721 7.909002 11.834161 8.745582 29 C 6.585695 8.991343 8.551320 12.879658 9.539229 30 C 5.874166 8.214082 7.955331 12.693984 9.079881 31 C 4.527779 6.848267 6.598217 11.451242 7.747289 32 H 6.811490 8.020034 7.117675 8.893234 7.197087 33 H 5.697899 7.609185 7.193295 11.233785 8.049280 34 H 2.452984 4.195162 3.175405 7.071897 3.772197 35 H 2.120058 4.267359 4.329169 9.790070 5.699124 36 H 3.489662 1.079772 2.208794 6.611546 2.940154 37 H 4.822889 2.753554 2.729228 4.584713 2.161143 38 H 6.859518 5.077147 4.648616 2.675342 3.403677 39 H 6.180037 5.875771 4.633422 2.675770 3.403986 40 H 3.778819 4.023127 2.686576 4.593603 2.150946 41 H 4.904064 7.143401 6.283461 9.740385 6.905502 42 H 7.650882 10.059154 9.629161 13.898308 10.611128 43 H 6.517771 8.773171 8.654871 13.585733 9.854494 44 H 3.356738 5.096184 4.951732 9.788043 6.059850 45 H 2.579212 3.930550 3.508986 8.030014 4.423393 46 H 2.771815 4.805762 4.202327 8.590630 5.102823 47 H 2.697447 4.501089 4.416701 9.468689 5.611728 48 H 3.440376 5.716493 5.412479 10.249777 6.538484 21 22 23 24 25 21 C 0.000000 22 C 1.385590 0.000000 23 C 2.407634 1.399686 0.000000 24 C 2.789218 2.426681 1.399133 0.000000 25 C 2.414384 2.789143 2.407575 1.386122 0.000000 26 C 8.005824 9.042338 8.998010 7.904740 6.702585 27 C 8.678888 9.581107 9.337647 8.131870 7.056710 28 C 10.062097 10.964417 10.698174 9.472255 8.421513 29 C 10.818275 11.820277 11.680910 10.510463 9.378229 30 C 10.293734 11.396275 11.419502 10.343164 9.121312 31 C 8.937244 10.064221 10.147628 9.121922 7.867668 32 H 7.955123 8.388340 8.112433 7.363777 6.875865 33 H 9.046461 10.004508 10.066604 9.181827 8.134615 34 H 5.091605 5.978220 5.818191 4.709124 3.526725 35 H 6.793416 8.061476 8.385749 7.534729 6.162495 36 H 2.942716 4.262094 5.272556 5.281646 4.281436 37 H 1.084398 2.133383 3.385681 3.873380 3.401974 38 H 2.146839 1.083864 2.157571 3.408458 3.872981 39 H 3.873194 3.408570 2.157007 1.083983 2.147636 40 H 3.395685 3.872694 3.390744 2.142433 1.083568 41 H 8.239037 9.026335 8.650937 7.392408 6.419076 42 H 11.896277 12.887132 12.719757 11.529664 10.419357 43 H 11.021342 12.176052 12.282635 11.252638 9.998053 44 H 6.997198 8.149393 8.469658 7.717728 6.493655 45 H 5.341670 6.429090 6.724718 6.024422 4.851684 46 H 6.461563 7.448753 7.319203 6.159557 4.928033 47 H 6.817052 7.974685 8.117653 7.145183 5.828770 48 H 7.844112 8.946265 8.938151 7.824769 6.542666 26 27 28 29 30 26 C 0.000000 27 C 1.393744 0.000000 28 C 2.405796 1.385316 0.000000 29 C 2.825197 2.428898 1.384948 0.000000 30 C 2.443021 2.785978 2.380751 1.390398 0.000000 31 C 1.394890 2.378970 2.720515 2.394057 1.384306 32 H 5.560571 5.493922 6.271793 7.039249 7.092423 33 H 3.049714 3.543017 3.917898 3.899812 3.446410 34 H 3.196790 3.609176 4.993526 5.877002 5.634957 35 H 2.758393 4.040054 4.998594 5.055648 4.099462 36 H 7.296701 8.316023 9.604868 10.031118 9.209371 37 H 8.304526 9.118303 10.487134 11.128931 10.480057 38 H 10.013651 10.597239 11.981427 12.807151 12.337423 39 H 8.131793 8.174482 9.461813 10.592828 10.567156 40 H 5.898214 6.137527 7.480598 8.486224 8.320340 41 H 2.146021 1.081633 2.146009 3.402903 3.867505 42 H 3.908178 3.404866 2.147677 1.083163 2.162233 43 H 3.410131 3.868873 3.377285 2.162212 1.083387 44 H 2.752354 3.992584 4.928047 4.987204 4.058508 45 H 3.461347 4.469321 5.690197 6.121601 5.430778 46 H 3.332393 3.678324 4.770607 5.476123 5.248376 47 H 4.010190 4.742901 5.666654 5.989933 5.425610 48 H 2.668781 3.205762 3.956577 4.270916 3.875727 31 32 33 34 35 31 C 0.000000 32 H 6.400775 0.000000 33 H 2.984317 4.162734 0.000000 34 H 4.434792 5.024663 4.939262 0.000000 35 H 2.823854 7.125673 4.718562 3.490900 0.000000 36 H 7.845901 8.833970 8.538035 5.235395 5.212405 37 H 9.101405 8.413039 9.218349 5.622110 6.806321 38 H 10.990731 9.134719 10.836260 6.998940 8.928235 39 H 9.422387 7.411619 9.461819 4.995766 8.072224 40 H 7.124713 6.523234 7.562420 2.752228 5.623952 41 H 3.367020 5.155693 4.125749 3.169578 4.522521 42 H 3.386792 7.797873 4.661840 6.930417 6.062931 43 H 2.135604 7.884998 3.962537 6.556527 4.572188 44 H 2.821191 5.160997 2.696330 3.633850 2.562916 45 H 4.113604 4.605317 3.796777 2.540189 3.069934 46 H 4.259054 7.389551 6.179956 2.647764 3.061415 47 H 4.432819 8.586293 6.758505 3.888977 2.512550 48 H 3.076938 7.833635 5.640973 3.742846 2.474066 36 37 38 39 40 36 H 0.000000 37 H 2.336630 0.000000 38 H 4.726999 2.457356 0.000000 39 H 6.292016 4.957322 4.303449 0.000000 40 H 4.747629 4.298111 4.956540 2.472089 0.000000 41 H 8.219134 8.789959 10.064785 7.332529 5.455173 42 H 11.095045 12.212003 13.878513 11.571258 9.507647 43 H 9.719408 11.123968 13.085429 11.529024 9.238606 44 H 5.986262 7.000665 8.945583 8.242346 6.076129 45 H 4.836032 5.447299 7.241053 6.599022 4.561501 46 H 5.816623 6.899032 8.475689 6.380848 4.040724 47 H 5.393045 7.007432 8.908501 7.556229 5.157989 48 H 6.714300 8.125819 9.936763 8.085819 5.700266 41 42 43 44 45 41 H 0.000000 42 H 4.287890 0.000000 43 H 4.950484 2.518503 0.000000 44 H 4.475484 5.984143 4.538298 0.000000 45 H 4.538823 7.176774 6.087241 1.771957 0.000000 46 H 3.517831 6.435988 6.082843 4.762209 4.411289 47 H 4.911684 6.909372 6.006089 4.907172 4.852829 48 H 3.563678 5.172131 4.573970 4.424217 4.756158 46 47 48 46 H 0.000000 47 H 1.775963 0.000000 48 H 1.774635 1.771172 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2318973 0.0729802 0.0655507 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.4918211937 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4493657812 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-13308.chk" B after Tr= 0.000160 -0.000085 0.000139 Rot= 1.000000 0.000003 -0.000002 -0.000006 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 5.66D-15 for 912. Iteration 1 A*A^-1 deviation from orthogonality is 2.68D-15 for 3660 3590. Iteration 1 A^-1*A deviation from unit magnitude is 5.66D-15 for 912. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 3673 3572. Error on total polarization charges = 0.01037 SCF Done: E(RwB97XD) = -1794.99735035 A.U. after 6 cycles NFock= 6 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 -0.000000790 0.000005226 0.000005097 2 9 0.000005125 0.000000079 -0.000004149 3 9 0.000011612 -0.000004753 -0.000007754 4 8 0.000006558 -0.000011618 -0.000002295 5 7 0.000011871 0.000045141 -0.000009431 6 7 0.000023463 -0.000030246 0.000012339 7 7 -0.000007036 0.000011573 -0.000012333 8 7 -0.000010689 0.000007339 -0.000005286 9 7 0.000005715 -0.000005687 0.000003800 10 6 -0.000017116 -0.000008338 0.000012637 11 6 0.000000022 -0.000018610 -0.000019279 12 6 -0.000020057 -0.000014596 0.000006507 13 6 -0.000009492 0.000017565 -0.000013766 14 6 -0.000008343 0.000000853 0.000000934 15 6 0.000000610 0.000012960 0.000008201 16 6 0.000029365 -0.000020391 0.000000369 17 6 -0.000009928 -0.000005657 0.000004647 18 6 0.000004517 0.000010280 -0.000002248 19 6 -0.000001225 -0.000002551 -0.000006364 20 6 -0.000002145 -0.000002943 0.000000828 21 6 -0.000003256 0.000011756 -0.000006239 22 6 0.000000649 -0.000007266 0.000009293 23 6 -0.000006859 0.000000796 -0.000000196 24 6 0.000006443 -0.000001777 -0.000008047 25 6 -0.000009205 -0.000003115 -0.000002898 26 6 0.000003295 0.000005822 0.000008204 27 6 0.000000157 0.000001015 -0.000004567 28 6 -0.000017442 0.000001939 0.000012555 29 6 -0.000000213 0.000001659 -0.000002769 30 6 0.000002435 0.000000936 -0.000000331 31 6 -0.000004300 -0.000004347 0.000004882 32 1 0.000002282 -0.000001785 -0.000000937 33 1 0.000006699 0.000000033 0.000009522 34 1 0.000001178 0.000003310 -0.000001508 35 1 0.000002170 -0.000000551 0.000000421 36 1 0.000002435 -0.000000555 0.000008334 37 1 -0.000000265 -0.000001222 -0.000001011 38 1 0.000000548 -0.000000925 -0.000001689 39 1 -0.000002115 -0.000001538 -0.000001910 40 1 -0.000001144 0.000001657 -0.000001801 41 1 0.000000474 -0.000001508 -0.000000812 42 1 -0.000002103 0.000001802 0.000001091 43 1 0.000000522 0.000001893 0.000001615 44 1 0.000005951 -0.000001002 0.000005473 45 1 0.000005485 0.000003917 -0.000000369 46 1 -0.000001494 -0.000001533 -0.000000862 47 1 -0.000001944 0.000002826 0.000000785 48 1 -0.000002418 0.000002141 0.000001317 ------------------------------------------------------------------- Cartesian Forces: Max 0.000045141 RMS 0.000008780 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000019990 RMS 0.000004798 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 43 42 45 44 46 47 48 49 50 51 52 53 54 DE= 2.00D-08 DEPred=-1.71D-09 R=-1.17D+01 Trust test=-1.17D+01 RLast= 1.86D-03 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 1 -1 0 0 0 0 0 -1 0 0 -1 -1 0 -1 ITU= -1 0 -1 -1 0 0 -1 0 -1 0 0 0 -1 0 0 0 -1 0 0 0 ITU= 0 0 0 -1 0 1 -1 1 1 1 0 -1 0 0 Eigenvalues --- 0.00000 0.00253 0.00281 0.00433 0.00494 Eigenvalues --- 0.00709 0.00828 0.00907 0.01418 0.01643 Eigenvalues --- 0.01762 0.01911 0.01997 0.02046 0.02090 Eigenvalues --- 0.02149 0.02158 0.02183 0.02191 0.02210 Eigenvalues --- 0.02220 0.02226 0.02231 0.02245 0.02256 Eigenvalues --- 0.02273 0.02281 0.02320 0.02390 0.02459 Eigenvalues --- 0.02568 0.02724 0.03070 0.04295 0.04675 Eigenvalues --- 0.04936 0.05052 0.05190 0.05329 0.05517 Eigenvalues --- 0.05611 0.05926 0.06514 0.06801 0.06996 Eigenvalues --- 0.08048 0.08413 0.08759 0.09477 0.12786 Eigenvalues --- 0.14174 0.14870 0.15414 0.15611 0.15779 Eigenvalues --- 0.15923 0.15979 0.16000 0.16000 0.16011 Eigenvalues --- 0.16041 0.16080 0.16266 0.17445 0.17890 Eigenvalues --- 0.19377 0.19721 0.20672 0.21401 0.21970 Eigenvalues --- 0.22018 0.22794 0.22997 0.23192 0.23658 Eigenvalues --- 0.23870 0.24245 0.24578 0.24751 0.24937 Eigenvalues --- 0.25152 0.25737 0.25837 0.26471 0.27958 Eigenvalues --- 0.28892 0.29437 0.30129 0.30450 0.31927 Eigenvalues --- 0.32926 0.33091 0.34153 0.34505 0.34585 Eigenvalues --- 0.34654 0.34747 0.34943 0.35212 0.35428 Eigenvalues --- 0.35502 0.35551 0.35576 0.35601 0.35622 Eigenvalues --- 0.35999 0.36073 0.36413 0.36981 0.37387 Eigenvalues --- 0.38142 0.39524 0.40137 0.41525 0.42436 Eigenvalues --- 0.43373 0.43433 0.45048 0.45345 0.45939 Eigenvalues --- 0.46326 0.47011 0.47219 0.47290 0.47900 Eigenvalues --- 0.48559 0.48992 0.49928 0.51159 0.51446 Eigenvalues --- 0.53024 0.53607 0.54272 0.56009 0.59352 Eigenvalues --- 0.63183 0.66997 1.27438 Eigenvalue 1 is 4.96D-07 Eigenvector: D65 D63 D67 D66 D75 1 0.36704 0.35311 0.35179 0.29088 -0.27788 D76 D64 D68 D73 D74 1 -0.27708 0.27695 0.27563 -0.27521 -0.27441 En-DIIS/RFO-DIIS IScMMF= 0 using points: 54 53 52 51 50 RFO step: Lambda=-1.12701541D-08. DidBck=T Rises=F RFO-DIIS coefs: 0.01240 0.23381 0.01918 0.75373 -0.01912 Iteration 1 RMS(Cart)= 0.00051113 RMS(Int)= 0.00000007 Iteration 2 RMS(Cart)= 0.00000012 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27533 0.00001 0.00006 0.00000 0.00006 3.27539 R2 3.24657 0.00000 0.00000 0.00000 0.00000 3.24657 R3 2.55988 -0.00001 -0.00002 0.00000 -0.00002 2.55986 R4 2.54142 0.00002 0.00004 0.00001 0.00004 2.54146 R5 2.65401 0.00001 0.00004 0.00001 0.00005 2.65407 R6 1.84112 0.00000 -0.00002 0.00000 -0.00001 1.84110 R7 2.55553 0.00001 0.00005 0.00000 0.00006 2.55558 R8 2.54016 -0.00001 -0.00003 0.00000 -0.00003 2.54013 R9 2.73563 0.00001 0.00005 0.00000 0.00005 2.73568 R10 2.49455 -0.00001 -0.00001 0.00000 -0.00001 2.49454 R11 2.56893 0.00002 0.00004 0.00000 0.00004 2.56897 R12 2.49731 -0.00001 -0.00001 0.00000 -0.00001 2.49730 R13 2.46227 -0.00002 -0.00004 0.00000 -0.00004 2.46222 R14 2.60715 0.00000 0.00000 0.00000 0.00000 2.60716 R15 2.19181 0.00001 0.00001 0.00000 0.00001 2.19182 R16 2.04248 0.00000 0.00000 0.00000 0.00000 2.04249 R17 2.04183 -0.00001 -0.00002 0.00000 -0.00002 2.04181 R18 2.93582 0.00000 -0.00003 0.00000 -0.00003 2.93579 R19 2.06051 -0.00001 -0.00001 0.00000 -0.00001 2.06050 R20 2.06040 0.00000 -0.00001 0.00000 -0.00001 2.06040 R21 2.95523 0.00000 -0.00001 0.00000 0.00000 2.95522 R22 2.88417 0.00000 -0.00003 0.00000 -0.00003 2.88414 R23 2.90175 -0.00001 -0.00004 0.00000 -0.00004 2.90171 R24 2.84683 0.00000 0.00000 0.00000 0.00000 2.84684 R25 2.06380 0.00000 -0.00001 0.00000 -0.00001 2.06379 R26 2.06364 0.00000 0.00000 0.00000 0.00000 2.06364 R27 2.06424 0.00000 0.00000 0.00000 0.00000 2.06424 R28 2.06411 0.00000 0.00000 0.00000 0.00000 2.06410 R29 2.58135 0.00000 0.00000 0.00000 0.00000 2.58135 R30 2.04047 0.00001 0.00001 0.00000 0.00001 2.04049 R31 2.78676 -0.00001 -0.00003 0.00000 -0.00003 2.78674 R32 2.71257 0.00000 0.00001 0.00000 0.00001 2.71258 R33 2.64610 0.00000 -0.00001 0.00000 -0.00001 2.64609 R34 2.64536 -0.00001 -0.00001 0.00000 -0.00001 2.64536 R35 2.61839 0.00001 0.00002 0.00000 0.00002 2.61841 R36 2.04922 0.00000 0.00000 0.00000 0.00000 2.04921 R37 2.64502 0.00000 0.00000 0.00000 0.00001 2.64503 R38 2.04821 0.00000 0.00000 0.00000 0.00000 2.04820 R39 2.64398 0.00001 0.00002 0.00000 0.00002 2.64400 R40 2.61939 0.00000 0.00000 0.00000 0.00000 2.61939 R41 2.04843 0.00000 0.00000 0.00000 0.00000 2.04843 R42 2.04765 0.00000 0.00000 0.00000 0.00000 2.04765 R43 2.63379 0.00000 0.00001 0.00000 0.00001 2.63380 R44 2.63596 0.00000 -0.00001 0.00000 -0.00001 2.63595 R45 2.61787 0.00000 -0.00001 0.00000 -0.00002 2.61785 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61717 0.00000 0.00000 0.00000 0.00000 2.61717 R48 2.62747 0.00000 -0.00001 0.00000 -0.00001 2.62746 R49 2.04688 0.00000 0.00000 0.00000 0.00000 2.04688 R50 2.61596 0.00000 0.00001 0.00000 0.00001 2.61597 R51 2.04730 0.00000 0.00000 0.00000 0.00000 2.04730 A1 1.56332 0.00000 0.00001 0.00000 0.00001 1.56333 A2 1.86064 0.00000 -0.00001 0.00000 -0.00001 1.86063 A3 1.91276 0.00002 0.00003 0.00000 0.00003 1.91280 A4 2.11301 -0.00001 -0.00004 0.00000 -0.00004 2.11298 A5 2.25554 -0.00001 0.00000 0.00000 -0.00001 2.25553 A6 1.78843 -0.00002 -0.00005 0.00000 -0.00005 1.78838 A7 1.78573 0.00000 -0.00002 0.00000 -0.00002 1.78572 A8 1.95768 0.00000 -0.00001 0.00000 -0.00001 1.95767 A9 2.00890 0.00001 0.00004 0.00000 0.00004 2.00894 A10 2.12277 0.00000 0.00000 0.00000 0.00000 2.12277 A11 2.15149 -0.00001 -0.00003 0.00000 -0.00003 2.15146 A12 1.92894 0.00000 0.00000 0.00000 0.00000 1.92894 A13 2.14436 0.00000 0.00001 0.00000 0.00001 2.14437 A14 2.20986 0.00000 -0.00001 0.00000 -0.00001 2.20985 A15 1.95449 -0.00001 0.00000 0.00000 0.00000 1.95449 A16 1.90068 0.00000 -0.00003 0.00000 -0.00003 1.90065 A17 1.86030 0.00000 -0.00002 0.00000 -0.00002 1.86028 A18 1.93132 0.00001 0.00002 0.00000 0.00002 1.93134 A19 1.91785 0.00000 0.00001 0.00001 0.00002 1.91787 A20 1.89708 0.00000 0.00001 -0.00001 0.00000 1.89709 A21 1.91353 0.00000 0.00001 0.00000 0.00001 1.91354 A22 1.92948 0.00000 -0.00004 0.00000 -0.00003 1.92945 A23 1.86968 -0.00001 -0.00004 -0.00001 -0.00004 1.86964 A24 1.91503 -0.00001 -0.00002 0.00000 -0.00002 1.91501 A25 1.90805 0.00001 0.00004 -0.00001 0.00004 1.90809 A26 1.92749 0.00000 0.00004 0.00001 0.00005 1.92754 A27 1.94414 0.00000 -0.00002 0.00000 -0.00001 1.94412 A28 1.92660 0.00001 0.00003 0.00000 0.00003 1.92663 A29 1.88489 0.00000 0.00000 0.00000 0.00001 1.88490 A30 1.91484 0.00000 0.00000 0.00000 0.00000 1.91484 A31 1.90224 0.00000 -0.00002 0.00000 -0.00002 1.90222 A32 1.88995 0.00000 0.00000 -0.00001 -0.00001 1.88994 A33 1.92282 0.00000 0.00003 0.00000 0.00003 1.92285 A34 1.92532 0.00000 0.00000 0.00000 0.00000 1.92531 A35 1.92878 0.00000 -0.00001 0.00000 -0.00001 1.92877 A36 1.89867 0.00000 -0.00001 0.00000 0.00000 1.89867 A37 1.89667 0.00000 0.00000 0.00000 0.00000 1.89667 A38 1.89084 0.00000 -0.00001 0.00000 -0.00001 1.89083 A39 1.98478 0.00000 0.00000 0.00000 0.00000 1.98477 A40 2.14647 -0.00001 -0.00009 0.00000 -0.00009 2.14638 A41 2.15184 0.00001 0.00009 0.00000 0.00009 2.15193 A42 1.92598 -0.00001 -0.00003 0.00000 -0.00003 1.92595 A43 2.10965 0.00001 0.00008 0.00001 0.00008 2.10974 A44 2.24733 0.00000 -0.00004 0.00000 -0.00005 2.24728 A45 1.99291 0.00001 0.00004 0.00000 0.00004 1.99295 A46 2.08176 0.00000 0.00000 0.00000 0.00000 2.08175 A47 2.20848 -0.00001 -0.00004 0.00000 -0.00004 2.20844 A48 2.11335 0.00000 0.00001 0.00000 0.00001 2.11336 A49 2.09047 -0.00001 -0.00004 0.00000 -0.00004 2.09043 A50 2.07936 0.00001 0.00003 0.00000 0.00003 2.07939 A51 2.10632 0.00000 -0.00001 0.00000 -0.00001 2.10630 A52 2.10029 0.00000 -0.00001 0.00000 0.00000 2.10029 A53 2.07643 0.00000 0.00002 0.00000 0.00002 2.07645 A54 2.08796 0.00000 -0.00001 0.00000 -0.00002 2.08794 A55 2.09921 0.00000 0.00001 0.00000 0.00001 2.09921 A56 2.09598 0.00000 0.00001 0.00000 0.00001 2.09599 A57 2.09184 0.00000 0.00000 0.00000 0.00001 2.09185 A58 2.09289 0.00000 -0.00002 -0.00001 -0.00003 2.09286 A59 2.09845 0.00000 0.00002 0.00000 0.00002 2.09847 A60 2.08790 0.00000 -0.00001 0.00000 -0.00002 2.08788 A61 2.09571 0.00000 0.00001 0.00000 0.00001 2.09572 A62 2.09957 0.00000 0.00001 0.00000 0.00001 2.09958 A63 2.10634 0.00000 -0.00001 0.00000 -0.00001 2.10633 A64 2.08527 0.00000 -0.00001 0.00000 -0.00001 2.08526 A65 2.09156 0.00000 0.00002 0.00000 0.00002 2.09157 A66 2.09924 -0.00001 0.00000 0.00000 0.00000 2.09924 A67 2.13975 0.00001 0.00001 0.00000 0.00001 2.13976 A68 2.04378 0.00000 0.00000 0.00000 -0.00001 2.04377 A69 2.09304 0.00000 0.00000 0.00000 0.00000 2.09304 A70 2.08882 0.00000 0.00001 0.00000 0.00001 2.08884 A71 2.10131 0.00000 -0.00001 0.00000 -0.00001 2.10130 A72 2.06892 0.00000 -0.00001 0.00000 -0.00002 2.06891 A73 2.07604 0.00000 0.00000 0.00000 0.00000 2.07604 A74 2.13823 0.00000 0.00001 0.00000 0.00002 2.13824 A75 2.06203 0.00000 -0.00002 0.00000 -0.00002 2.06201 A76 2.10252 0.00000 0.00002 0.00000 0.00002 2.10255 A77 2.11863 0.00000 0.00000 0.00000 0.00000 2.11863 A78 2.08162 0.00000 0.00001 0.00000 0.00001 2.08163 A79 2.11828 0.00000 0.00000 0.00000 0.00000 2.11828 A80 2.08328 0.00000 -0.00001 0.00000 -0.00001 2.08327 A81 2.08377 0.00000 0.00000 0.00000 0.00000 2.08377 A82 2.05170 0.00000 0.00000 0.00000 0.00000 2.05169 A83 2.14768 0.00000 0.00000 0.00000 0.00000 2.14768 A84 3.14151 0.00000 -0.00001 0.00000 -0.00001 3.14150 A85 3.14191 0.00000 -0.00002 0.00000 -0.00003 3.14189 D1 0.00032 0.00000 -0.00007 0.00000 -0.00006 0.00026 D2 3.12762 0.00000 -0.00001 0.00000 -0.00001 3.12761 D3 0.00801 0.00000 0.00006 0.00000 0.00006 0.00807 D4 -3.11311 0.00000 0.00002 0.00000 0.00002 -3.11309 D5 1.26460 0.00000 -0.00027 0.00001 -0.00026 1.26434 D6 -0.84889 0.00000 -0.00022 0.00001 -0.00022 -0.84911 D7 -2.94991 0.00000 -0.00023 0.00000 -0.00023 -2.95014 D8 0.00493 0.00001 0.00016 0.00000 0.00015 0.00508 D9 3.08666 0.00001 -0.00001 0.00002 0.00001 3.08667 D10 -0.00593 -0.00001 -0.00017 0.00001 -0.00016 -0.00609 D11 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-1.06453 D48 -0.02865 0.00000 -0.00015 -0.00001 -0.00016 -0.02881 D49 -3.13830 0.00000 -0.00019 -0.00001 -0.00020 -3.13851 D50 2.04358 0.00000 -0.00013 -0.00001 -0.00014 2.04343 D51 -1.06608 0.00000 -0.00017 -0.00002 -0.00019 -1.06627 D52 -2.13094 0.00000 -0.00010 -0.00001 -0.00012 -2.13106 D53 1.04259 0.00000 -0.00015 -0.00002 -0.00017 1.04243 D54 1.00700 0.00000 0.00005 -0.00001 0.00004 1.00704 D55 3.10346 0.00000 0.00006 -0.00001 0.00005 3.10351 D56 -1.08919 0.00000 0.00003 -0.00001 0.00002 -1.08916 D57 -1.13156 0.00000 0.00001 -0.00001 0.00000 -1.13155 D58 0.96490 0.00000 0.00003 -0.00001 0.00002 0.96492 D59 3.05544 0.00000 0.00000 -0.00001 -0.00001 3.05543 D60 3.08498 0.00000 0.00003 0.00000 0.00003 3.08501 D61 -1.10175 0.00000 0.00004 0.00000 0.00004 -1.10171 D62 0.98879 0.00000 0.00001 0.00000 0.00001 0.98880 D63 2.36966 0.00000 0.00004 0.00004 0.00008 2.36974 D64 -0.78759 0.00000 0.00011 0.00003 0.00014 -0.78745 D65 -1.76459 0.00000 0.00004 0.00004 0.00009 -1.76450 D66 1.36134 0.00000 0.00011 0.00004 0.00015 1.36149 D67 0.30966 0.00000 0.00002 0.00004 0.00006 0.30971 D68 -2.84760 0.00000 0.00008 0.00003 0.00012 -2.84748 D69 -0.01462 0.00000 -0.00004 0.00000 -0.00004 -0.01466 D70 3.13749 0.00000 0.00015 0.00000 0.00015 3.13764 D71 3.10444 0.00000 0.00000 0.00000 0.00000 3.10444 D72 -0.02663 0.00000 0.00019 0.00000 0.00019 -0.02644 D73 2.83198 0.00000 0.00002 -0.00007 -0.00004 2.83194 D74 -0.30734 0.00000 -0.00004 -0.00006 -0.00010 -0.30744 D75 -0.32061 0.00000 -0.00017 -0.00007 -0.00024 -0.32085 D76 2.82325 0.00000 -0.00023 -0.00006 -0.00030 2.82296 D77 3.13272 0.00000 -0.00014 0.00001 -0.00014 3.13259 D78 -0.02751 0.00000 -0.00004 0.00000 -0.00004 -0.02754 D79 -0.01113 0.00000 -0.00008 0.00000 -0.00008 -0.01121 D80 3.11183 0.00000 0.00002 0.00000 0.00002 3.11185 D81 -3.13630 0.00000 0.00007 0.00000 0.00007 -3.13623 D82 -0.00127 0.00000 0.00013 0.00000 0.00012 -0.00115 D83 0.00752 0.00000 0.00001 0.00000 0.00001 0.00754 D84 -3.14063 0.00000 0.00007 0.00000 0.00007 -3.14057 D85 0.00720 0.00000 0.00009 0.00000 0.00008 0.00728 D86 3.13915 0.00000 0.00006 -0.00001 0.00005 3.13921 D87 -3.11601 0.00000 -0.00002 0.00000 -0.00002 -3.11602 D88 0.01595 0.00000 -0.00004 0.00000 -0.00005 0.01590 D89 3.13801 0.00000 -0.00003 -0.00001 -0.00004 3.13797 D90 0.00042 0.00000 -0.00002 0.00000 -0.00002 0.00040 D91 0.00604 0.00000 0.00000 -0.00001 -0.00001 0.00603 D92 -3.13156 0.00000 0.00001 0.00000 0.00001 -3.13155 D93 -3.14156 0.00000 -0.00004 0.00001 -0.00003 -3.14159 D94 0.00317 0.00000 -0.00001 0.00001 0.00000 0.00317 D95 -0.00397 0.00000 -0.00005 0.00000 -0.00005 -0.00401 D96 3.14076 0.00000 -0.00002 0.00000 -0.00002 3.14074 D97 -0.00006 0.00000 0.00006 -0.00001 0.00005 -0.00001 D98 -3.13507 0.00000 0.00000 0.00000 0.00000 -3.13507 D99 3.13838 0.00000 0.00002 0.00000 0.00002 3.13841 D100 0.00338 0.00000 -0.00003 0.00000 -0.00003 0.00335 D101 -3.10963 0.00000 -0.00002 0.00000 -0.00002 -3.10965 D102 0.02722 0.00000 -0.00003 0.00000 -0.00002 0.02720 D103 0.00173 0.00000 0.00002 0.00001 0.00003 0.00176 D104 3.13859 0.00000 0.00002 0.00001 0.00002 3.13861 D105 -0.02221 0.00000 0.00007 0.00000 0.00006 -0.02215 D106 3.10872 0.00000 0.00001 0.00000 0.00000 3.10872 D107 -3.13282 0.00000 0.00003 -0.00001 0.00002 -3.13280 D108 -0.00189 0.00000 -0.00004 -0.00001 -0.00004 -0.00194 D109 3.13918 0.00000 -0.00001 0.00000 -0.00001 3.13917 D110 -0.00044 0.00000 0.00000 0.00000 0.00000 -0.00043 D111 0.00236 0.00000 -0.00001 0.00000 -0.00001 0.00235 D112 -3.13726 0.00000 0.00001 0.00000 0.00001 -3.13725 D113 -3.14042 0.00000 0.00000 0.00000 0.00000 -3.14042 D114 0.00064 0.00000 -0.00001 0.00000 -0.00001 0.00062 D115 -0.00081 0.00000 -0.00001 0.00000 -0.00002 -0.00083 D116 3.14025 0.00000 -0.00003 0.00000 -0.00003 3.14022 D117 0.00069 0.00000 0.00000 0.00000 0.00000 0.00069 D118 3.14117 0.00000 -0.00001 0.00000 -0.00001 3.14116 D119 -3.14037 0.00000 0.00001 0.00000 0.00001 -3.14035 D120 0.00012 0.00000 0.00000 0.00000 0.00000 0.00012 D121 3.13179 0.00000 -0.00003 0.00000 -0.00003 3.13176 D122 0.00068 0.00000 0.00003 0.00000 0.00003 0.00072 D123 -0.00871 0.00000 -0.00002 0.00000 -0.00002 -0.00873 D124 -3.13982 0.00000 0.00004 0.00000 0.00004 -3.13978 Item Value Threshold Converged? Maximum Force 0.000020 0.000002 NO RMS Force 0.000005 0.000001 NO Maximum Displacement 0.003341 0.000006 NO RMS Displacement 0.000511 0.000004 NO Predicted change in Energy=-2.105774D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992935 7.927599 6.677219 2 9 0 -2.007022 10.812350 2.835658 3 9 0 2.412028 9.469449 -0.000111 4 8 0 1.072970 8.393416 4.471204 5 7 0 1.117276 11.169671 5.084443 6 7 0 2.151778 10.906509 5.914756 7 7 0 2.699703 12.550801 4.462385 8 7 0 -0.511391 7.358203 6.486228 9 7 0 3.789840 4.281988 11.978600 10 6 0 3.071540 11.759270 5.503198 11 6 0 1.464112 12.145280 4.227294 12 6 0 -0.104877 10.396136 5.145316 13 6 0 -0.064492 9.169019 4.193431 14 6 0 -1.365218 8.319458 4.372162 15 6 0 -1.373813 7.104269 3.433517 16 6 0 -1.499400 7.859300 5.800355 17 6 0 -2.209288 7.235576 8.040511 18 6 0 -0.890958 7.007078 7.765318 19 6 0 2.997884 4.744318 11.268439 20 6 0 0.109684 6.428975 8.681389 21 6 0 -0.108397 6.398457 10.064214 22 6 0 0.832834 5.843636 10.916358 23 6 0 2.017533 5.316220 10.389622 24 6 0 2.251304 5.348967 9.010535 25 6 0 1.300611 5.902615 8.167335 26 6 0 0.062451 9.652388 2.751355 27 6 0 1.187973 9.325460 1.997132 28 6 0 1.313252 9.799687 0.701566 29 6 0 0.352937 10.600281 0.105808 30 6 0 -0.775601 10.932594 0.846865 31 6 0 -0.899269 10.457756 2.141295 32 1 0 4.042614 11.816582 5.974302 33 1 0 0.794654 12.524687 3.468805 34 1 0 0.904663 7.946517 5.320412 35 1 0 -2.219811 8.957066 4.135866 36 1 0 -2.757808 7.021917 8.945717 37 1 0 -1.011581 6.825566 10.485825 38 1 0 0.658246 5.825482 11.985912 39 1 0 3.170030 4.940489 8.605439 40 1 0 1.475431 5.924282 7.098182 41 1 0 1.961281 8.705432 2.430138 42 1 0 0.485442 10.953821 -0.909421 43 1 0 -1.558925 11.555874 0.432557 44 1 0 -0.946195 11.045177 4.900710 45 1 0 -0.210284 10.061434 6.177618 46 1 0 -0.494644 6.482338 3.614621 47 1 0 -2.270426 6.502922 3.599927 48 1 0 -1.365103 7.426695 2.389949 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.904222 0.000000 3 F 8.727981 5.419683 0.000000 4 O 4.649200 4.244125 4.789946 0.000000 5 N 5.471909 3.865999 5.515417 2.843522 0.000000 6 N 5.993607 5.175454 6.092497 3.092460 1.352356 7 N 7.660653 5.274629 5.430594 4.464325 2.190560 8 N 2.553184 5.243538 7.421343 2.764450 4.375482 9 N 9.348859 12.642888 13.126219 8.980324 10.105057 10 C 7.268967 5.814139 5.997053 4.048243 2.083778 11 C 6.607286 3.970154 5.092108 3.780075 1.344178 12 C 4.096496 3.020911 5.802497 2.419223 1.447660 13 C 4.035604 2.884008 4.879467 1.404471 2.488591 14 C 2.848912 2.997876 5.891251 2.441319 3.846275 15 C 3.717664 3.808970 5.631738 2.953886 5.045649 16 C 1.733263 4.215164 7.178945 2.944318 4.279962 17 C 1.718012 6.318600 9.539305 4.985354 5.939820 18 C 2.539611 6.326708 8.790612 4.078005 5.342964 19 C 8.191611 11.531777 12.233164 7.951327 9.113926 20 C 3.986077 7.607035 9.482283 4.744744 6.035516 21 C 4.704314 8.679818 10.820082 6.054523 7.004632 22 C 6.078627 9.902050 11.610757 6.935348 7.903087 23 C 6.760623 10.171865 11.196048 6.737136 7.950992 24 C 6.292515 9.279601 9.909387 5.591303 7.112019 25 C 4.975495 7.966976 8.981354 4.462880 6.105711 26 C 5.265233 2.373886 3.622781 2.358822 2.976257 27 C 6.429402 3.622424 2.346918 2.646311 3.596888 28 C 7.599762 4.074807 1.344885 4.030572 4.596181 29 C 7.843566 3.614756 2.351564 4.944228 5.069046 30 C 6.923842 2.342254 3.608205 4.795881 4.647177 31 C 5.599976 1.354618 4.065349 3.685065 3.638048 32 H 8.069525 6.888952 6.622798 4.774532 3.125372 33 H 6.765572 3.344004 4.897321 4.260243 2.133177 34 H 4.127050 4.781726 5.735803 0.974269 3.238766 35 H 2.848859 2.275499 6.230792 3.357463 4.114798 36 H 2.453901 7.229376 10.618166 6.047903 6.865098 37 H 4.432350 8.683916 11.343107 6.555850 7.251083 38 H 6.777333 10.756377 12.649862 7.952177 8.740786 39 H 7.114984 9.724761 9.754052 5.780334 7.444052 40 H 4.914955 7.361372 7.989442 3.627617 5.630055 41 H 6.571679 4.511205 2.587084 2.247755 3.718891 42 H 8.877738 4.500890 2.596524 5.987654 6.030939 43 H 7.363189 2.555096 4.506533 5.765300 5.380637 44 H 4.130910 2.333238 6.146432 3.360556 2.075372 45 H 3.542032 3.867924 6.737307 2.709405 2.045883 46 H 4.208294 4.652212 5.517052 2.615982 5.170082 47 H 3.467196 4.384593 6.609533 3.938449 5.954734 48 H 4.613179 3.474676 4.914463 3.348189 5.237592 6 7 8 9 10 6 N 0.000000 7 N 2.261260 0.000000 8 N 4.473201 6.431962 0.000000 9 N 9.128951 11.227429 7.624293 0.000000 10 C 1.320054 1.359440 5.759612 9.917486 0.000000 11 C 2.203398 1.321514 5.649912 11.283755 2.088243 12 C 2.438239 3.602033 3.345495 9.962199 3.475031 13 C 3.300559 4.376021 2.955620 9.967338 4.273124 14 C 4.630517 5.868218 2.474330 10.036618 5.726812 15 C 5.748337 6.878722 3.182341 10.375309 6.761197 16 C 4.757066 6.436833 1.302952 8.885041 6.015942 17 C 6.083871 8.071728 2.305144 7.760268 7.401953 18 C 5.280946 7.384787 1.379649 6.862051 6.588012 19 C 8.206730 10.361103 6.482048 1.159859 9.080362 20 C 5.645593 7.873052 2.463317 5.387459 6.876447 21 C 6.530615 8.781643 3.726326 4.831208 7.723547 22 C 7.237978 9.493420 4.871028 3.508702 8.325193 23 C 7.161968 9.377455 5.079531 2.595296 8.154812 24 C 6.362392 8.529545 4.247545 3.509266 7.352971 25 C 5.553158 7.738378 2.868486 4.832022 6.673397 26 C 3.993146 4.275923 4.420617 11.308258 4.589794 27 C 4.333176 4.331931 5.187477 11.481987 4.665164 28 C 5.394954 4.861547 6.538538 12.796484 5.476059 29 C 6.088800 5.318985 7.208876 13.881510 6.153526 30 C 5.852670 5.269565 6.681952 13.747339 6.096337 31 C 4.873323 4.766644 5.351272 12.525990 5.363176 32 H 2.099295 2.151367 6.393604 9.637718 1.080837 33 H 3.231557 2.148743 6.123982 12.220060 3.147830 34 H 3.266511 5.015757 1.926252 8.129237 4.389289 35 H 5.106424 6.101079 3.316514 10.930725 6.141689 36 H 6.955632 8.969574 3.347919 7.718633 8.262854 37 H 6.896058 9.101307 4.065793 5.634874 8.114178 38 H 8.056452 10.295675 5.827848 3.491319 9.113694 39 H 6.623444 8.677727 4.887664 3.492278 7.491954 40 H 5.165320 7.235815 2.525486 5.645538 6.256087 41 H 4.125965 4.411593 4.937711 10.680993 4.472393 42 H 7.024835 6.025745 8.283584 14.884002 6.961203 43 H 6.651729 5.946874 7.440746 14.657074 6.869788 44 H 3.262661 3.968829 4.036917 10.875076 4.124938 45 H 2.522417 4.196070 2.737400 9.113418 3.756043 46 H 5.645127 6.910051 3.002257 9.651657 6.643072 47 H 6.656268 7.875459 3.486609 10.576461 7.732285 48 H 6.074687 6.861057 4.184855 11.331586 6.938828 11 12 13 14 15 11 C 0.000000 12 C 2.522696 0.000000 13 C 3.346029 1.553555 0.000000 14 C 4.760568 2.549278 1.563837 0.000000 15 C 5.839152 3.921332 2.560270 1.535517 0.000000 16 C 5.443028 2.968048 2.521216 1.506481 2.487522 17 C 7.220781 4.774918 4.810236 3.917147 4.683978 18 C 6.668215 4.355232 4.256220 3.668892 4.359712 19 C 10.329783 8.891727 8.888862 8.909373 9.277236 20 C 7.372217 5.318667 5.261173 4.931399 5.495174 21 C 8.340767 6.338534 6.491844 6.137532 6.787164 22 C 9.211559 7.410094 7.553881 7.334005 7.902620 23 C 9.215022 7.603481 7.587600 7.528099 7.942653 24 C 8.347990 6.779781 6.569643 6.589200 6.879367 25 C 7.383869 5.594617 5.322107 5.229830 5.568263 26 C 3.218316 2.512411 1.526219 2.538101 3.003517 27 C 3.605726 3.567754 2.533154 3.629268 3.682341 28 C 4.237372 4.702527 3.806448 4.778970 4.684993 29 C 4.539645 5.064377 4.351025 5.133808 5.126151 30 C 4.232519 4.383416 3.849074 4.427623 4.658831 31 C 3.575570 3.107892 2.562997 3.125091 3.625039 32 H 3.131893 4.461678 5.200905 6.636368 7.615719 33 H 1.080477 2.854921 3.538888 4.813009 5.838188 34 H 4.374643 2.655271 1.924542 2.488096 3.075908 35 H 4.872818 2.750065 2.166480 1.092112 2.154499 36 H 8.144752 5.732927 5.869261 4.953819 5.683887 37 H 8.578906 6.487845 6.781075 6.303464 7.067102 38 H 10.039195 8.262385 8.510250 8.263384 8.883019 39 H 8.601588 7.243035 6.914363 7.064456 7.216455 40 H 6.851492 5.129185 4.619228 4.608399 4.789606 41 H 3.912735 3.807844 2.725412 3.871179 3.833190 42 H 5.363135 6.108955 5.433880 6.185461 6.094013 43 H 4.887349 5.066492 4.698359 5.102195 5.371854 44 H 2.733733 1.090368 2.190345 2.807933 4.226851 45 H 3.309046 1.090314 2.180518 2.761888 4.198656 46 H 6.023372 4.220517 2.781781 2.169511 1.092033 47 H 6.795334 4.715394 3.510906 2.171532 1.092348 48 H 5.800460 4.242381 2.824859 2.173981 1.092277 16 17 18 19 20 16 C 0.000000 17 C 2.431311 0.000000 18 C 2.226559 1.365993 0.000000 19 C 7.734897 6.613662 5.702196 0.000000 20 C 3.596573 2.537510 1.474677 4.227600 0.000000 21 C 4.716932 3.034779 2.503547 3.719585 1.400249 22 C 5.972915 4.411632 3.775462 2.453549 2.420879 23 C 6.316443 5.202717 4.266766 1.435437 2.792163 24 C 5.538485 4.939344 3.764799 2.453795 2.421011 25 C 4.155873 3.756629 2.486852 3.720112 1.399862 26 C 3.866645 6.243152 5.748607 10.258979 6.749661 27 C 4.882223 7.240954 6.555060 10.498560 7.364212 28 C 6.137896 8.534815 7.909096 11.834422 8.745733 29 C 6.585742 8.991427 8.551402 12.879922 9.539369 30 C 5.874188 8.214130 7.955373 12.694217 9.079982 31 C 4.527786 6.848309 6.598248 11.451460 7.747379 32 H 6.812067 8.021291 7.118933 8.895856 7.198789 33 H 5.697776 7.609130 7.193422 11.234886 8.049716 34 H 2.453053 4.195362 3.175588 7.072105 3.772411 35 H 2.120048 4.267305 4.329114 9.790055 5.699085 36 H 3.489714 1.079779 2.208776 6.611391 2.940061 37 H 4.822884 2.753574 2.729223 4.584745 2.161136 38 H 6.859517 5.077136 4.648615 2.675367 3.403675 39 H 6.179930 5.875681 4.633381 2.675759 3.403980 40 H 3.778660 4.023013 2.686507 4.593607 2.150936 41 H 4.904142 7.143557 6.283615 9.740664 6.905708 42 H 7.650932 10.059235 9.629245 13.898582 10.611270 43 H 6.517780 8.773192 8.654889 13.585953 9.854571 44 H 3.356368 5.095764 4.951290 9.787980 6.059516 45 H 2.579446 3.930885 3.509016 8.029976 4.423347 46 H 2.771821 4.805817 4.202464 8.590657 5.102959 47 H 2.697429 4.501034 4.416739 9.468572 5.611741 48 H 3.440356 5.716470 5.412530 10.249799 6.538551 21 22 23 24 25 21 C 0.000000 22 C 1.385601 0.000000 23 C 2.407635 1.399689 0.000000 24 C 2.789240 2.426709 1.399143 0.000000 25 C 2.414397 2.789162 2.407570 1.386120 0.000000 26 C 8.005946 9.042531 8.998213 7.904926 6.702737 27 C 8.679040 9.581326 9.337883 8.132096 7.056909 28 C 10.062238 10.964631 10.698408 9.472477 8.421701 29 C 10.818411 11.820490 11.681139 10.510674 9.378400 30 C 10.293837 11.396458 11.419696 10.343334 9.121438 31 C 8.937339 10.064393 10.147809 9.122077 7.867779 32 H 7.957032 8.390631 8.114845 7.365972 6.877716 33 H 9.046857 10.005197 10.067530 9.182787 8.135357 34 H 5.091801 5.978451 5.818404 4.709322 3.526937 35 H 6.793369 8.061462 8.385721 7.534696 6.162450 36 H 2.942638 4.261981 5.272395 5.281493 4.281295 37 H 1.084398 2.133403 3.385692 3.873402 3.401980 38 H 2.146850 1.083862 2.157580 3.408485 3.872998 39 H 3.873214 3.408594 2.157020 1.083981 2.147638 40 H 3.395689 3.872713 3.390751 2.142443 1.083569 41 H 8.239224 9.026583 8.651203 7.392672 6.419322 42 H 11.896414 12.887348 12.719993 11.529883 10.419534 43 H 11.021424 12.176217 12.282812 11.252788 9.998154 44 H 6.996834 8.149171 8.469521 7.717608 6.493452 45 H 5.341667 6.429119 6.724671 6.024299 4.851552 46 H 6.461693 7.448859 7.319255 6.159598 4.928106 47 H 6.817059 7.974650 8.117562 7.145092 5.828713 48 H 7.844165 8.946321 8.938182 7.824801 6.542709 26 27 28 29 30 26 C 0.000000 27 C 1.393748 0.000000 28 C 2.405792 1.385308 0.000000 29 C 2.825208 2.428902 1.384949 0.000000 30 C 2.443018 2.785968 2.380735 1.390394 0.000000 31 C 1.394882 2.378962 2.720501 2.394064 1.384310 32 H 5.559930 5.492954 6.270488 7.037920 7.091349 33 H 3.049747 3.543385 3.918186 3.899769 3.446016 34 H 3.196776 3.609147 4.993489 5.876986 5.634942 35 H 2.758452 4.040159 4.998696 5.055745 4.099509 36 H 7.296805 8.316148 9.604976 10.031222 9.209448 37 H 8.304607 9.118411 10.487229 11.129023 10.480120 38 H 10.013852 10.597461 11.981645 12.807373 12.337621 39 H 8.131995 8.174732 9.462063 10.593063 10.567346 40 H 5.898321 6.137699 7.480760 8.486357 8.320414 41 H 2.146034 1.081635 2.145996 3.402901 3.867496 42 H 3.908188 3.404874 2.147691 1.083161 2.162227 43 H 3.410123 3.868862 3.377271 2.162207 1.083386 44 H 2.752627 3.992851 4.928403 4.987661 4.058994 45 H 3.461356 4.469144 5.690064 6.121638 5.430970 46 H 3.332387 3.678425 4.770659 5.476096 5.248256 47 H 4.010178 4.743015 5.666737 5.989929 5.425481 48 H 2.668751 3.205902 3.956680 4.270903 3.875558 31 32 33 34 35 31 C 0.000000 32 H 6.400044 0.000000 33 H 2.983934 4.162712 0.000000 34 H 4.434781 5.025109 4.939656 0.000000 35 H 2.823864 7.125633 4.718039 3.490945 0.000000 36 H 7.845974 8.835376 8.537976 5.235591 5.212381 37 H 9.101461 8.414807 9.218517 5.622278 6.806254 38 H 10.990919 9.137105 10.836932 6.999171 8.928229 39 H 9.422558 7.413834 9.462954 4.995948 8.072197 40 H 7.124768 6.524779 7.563147 2.752395 5.623870 41 H 3.367019 5.154833 4.126325 3.169555 4.522648 42 H 3.386795 7.796376 4.661770 6.930401 6.063031 43 H 2.135602 7.883917 3.961910 6.556512 4.572206 44 H 2.821637 5.160996 2.696267 3.633665 2.562673 45 H 4.113839 4.605326 3.796734 2.539839 3.070273 46 H 4.258916 7.389788 6.180092 2.647943 3.061401 47 H 4.432650 8.586449 6.758222 3.889116 2.512492 48 H 3.076713 7.833396 5.640745 3.742949 2.474022 36 37 38 39 40 36 H 0.000000 37 H 2.336621 0.000000 38 H 4.726910 2.457387 0.000000 39 H 6.291852 4.957342 4.303472 0.000000 40 H 4.747474 4.298101 4.956558 2.472112 0.000000 41 H 8.219294 8.790102 10.065030 7.332817 5.455408 42 H 11.095147 12.212093 13.878738 11.571506 9.507789 43 H 9.719464 11.124010 13.085613 11.529195 9.238652 44 H 5.985871 7.000208 8.945364 8.242302 6.075913 45 H 4.836415 5.447345 7.241127 6.598857 4.561261 46 H 5.816669 6.899165 8.475797 6.380862 4.040769 47 H 5.392992 7.007452 8.908468 7.556117 5.157912 48 H 6.714281 8.125856 9.936817 8.085850 5.700292 41 42 43 44 45 41 H 0.000000 42 H 4.287891 0.000000 43 H 4.950474 2.518494 0.000000 44 H 4.475661 5.984610 4.538793 0.000000 45 H 4.538507 7.176804 6.087521 1.771951 0.000000 46 H 3.518055 6.435969 6.082680 4.762082 4.411320 47 H 4.911903 6.909380 6.005896 4.906904 4.853007 48 H 3.563932 5.172135 4.573737 4.424118 4.756248 46 47 48 46 H 0.000000 47 H 1.775962 0.000000 48 H 1.774635 1.771161 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2319107 0.0729737 0.0655469 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.4765894291 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4341332409 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-13308.chk" B after Tr= 0.000051 0.000013 -0.000081 Rot= 1.000000 -0.000001 0.000004 0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 6.11D-15 for 3670. Iteration 1 A*A^-1 deviation from orthogonality is 2.27D-15 for 3671 3670. Iteration 1 A^-1*A deviation from unit magnitude is 6.33D-15 for 3670. Iteration 1 A^-1*A deviation from orthogonality is 3.07D-15 for 3671 3670. Error on total polarization charges = 0.01037 SCF Done: E(RwB97XD) = -1794.99735037 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 0.000000139 0.000002320 0.000001232 2 9 0.000000258 0.000002047 0.000001362 3 9 -0.000002058 -0.000000372 -0.000000504 4 8 -0.000001279 -0.000000424 -0.000000122 5 7 0.000000573 -0.000000236 0.000000294 6 7 0.000001918 -0.000001149 -0.000000207 7 7 0.000001409 -0.000001697 -0.000000342 8 7 -0.000000945 0.000000021 0.000000416 9 7 -0.000000802 -0.000002881 -0.000002562 10 6 0.000002176 -0.000001803 -0.000000870 11 6 0.000002796 -0.000000376 0.000000400 12 6 0.000001301 -0.000000460 0.000000083 13 6 0.000000073 0.000001043 -0.000000104 14 6 -0.000000156 0.000000912 0.000001140 15 6 -0.000001201 0.000001790 0.000000828 16 6 0.000000050 0.000000651 0.000000506 17 6 0.000000215 0.000001142 0.000000661 18 6 0.000000454 0.000000562 0.000000152 19 6 0.000001117 -0.000002911 -0.000000493 20 6 0.000000287 -0.000000369 -0.000000259 21 6 0.000000849 -0.000000725 -0.000000744 22 6 0.000000699 -0.000001081 -0.000001322 23 6 -0.000000358 -0.000001687 -0.000001323 24 6 -0.000001049 -0.000001536 -0.000000654 25 6 -0.000001269 -0.000000622 -0.000000506 26 6 -0.000000535 0.000000034 0.000000474 27 6 -0.000000700 -0.000000175 -0.000000194 28 6 -0.000000920 0.000000003 -0.000000268 29 6 -0.000000452 0.000000696 0.000000099 30 6 -0.000000166 0.000001271 0.000000889 31 6 -0.000000231 0.000001307 0.000000976 32 1 0.000002346 -0.000002272 -0.000001075 33 1 0.000001752 -0.000000033 0.000000267 34 1 -0.000000179 -0.000000093 -0.000000675 35 1 -0.000000402 0.000002044 0.000000797 36 1 0.000000406 0.000001527 0.000000976 37 1 0.000000793 0.000000241 0.000000334 38 1 0.000001036 -0.000001196 -0.000000440 39 1 -0.000001027 -0.000002266 -0.000001498 40 1 -0.000001084 -0.000000870 -0.000000891 41 1 -0.000001070 -0.000000522 -0.000000614 42 1 -0.000001013 0.000000769 0.000000364 43 1 -0.000000130 0.000001907 0.000001155 44 1 0.000001079 0.000001335 0.000000403 45 1 0.000001589 0.000000116 0.000000660 46 1 -0.000002178 0.000000897 -0.000000025 47 1 -0.000002259 0.000001630 0.000000792 48 1 -0.000001848 0.000001489 0.000000431 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002911 RMS 0.000001130 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000000936 RMS 0.000000202 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 43 42 45 44 46 47 48 49 50 51 52 53 54 55 DE= -2.05D-08 DEPred=-2.11D-08 R= 9.74D-01 Trust test= 9.74D-01 RLast= 1.85D-03 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 1 -1 0 0 0 0 0 -1 0 0 -1 -1 0 ITU= -1 -1 0 -1 -1 0 0 -1 0 -1 0 0 0 -1 0 0 0 -1 0 0 ITU= 0 0 0 0 -1 0 1 -1 1 1 1 0 -1 0 0 Eigenvalues --- 0.00004 0.00208 0.00287 0.00404 0.00455 Eigenvalues --- 0.00632 0.00782 0.00966 0.01354 0.01650 Eigenvalues --- 0.01739 0.01793 0.01893 0.01964 0.02050 Eigenvalues --- 0.02104 0.02151 0.02160 0.02195 0.02208 Eigenvalues --- 0.02214 0.02229 0.02235 0.02245 0.02259 Eigenvalues --- 0.02270 0.02284 0.02327 0.02373 0.02434 Eigenvalues --- 0.02516 0.02742 0.02852 0.03286 0.04402 Eigenvalues --- 0.04821 0.05123 0.05172 0.05309 0.05573 Eigenvalues --- 0.05621 0.05927 0.06643 0.06932 0.07185 Eigenvalues --- 0.07884 0.08405 0.08761 0.09475 0.12627 Eigenvalues --- 0.13892 0.14792 0.15381 0.15479 0.15785 Eigenvalues --- 0.15879 0.15994 0.15998 0.16001 0.16011 Eigenvalues --- 0.16028 0.16083 0.16283 0.16909 0.17465 Eigenvalues --- 0.18306 0.19639 0.20247 0.21732 0.21996 Eigenvalues --- 0.22167 0.22751 0.23009 0.23140 0.23620 Eigenvalues --- 0.23725 0.24278 0.24579 0.24777 0.24896 Eigenvalues --- 0.25211 0.25714 0.25851 0.26608 0.27526 Eigenvalues --- 0.28171 0.28966 0.30118 0.30453 0.31211 Eigenvalues --- 0.32132 0.33638 0.33903 0.34498 0.34571 Eigenvalues --- 0.34648 0.34837 0.34976 0.35335 0.35500 Eigenvalues --- 0.35520 0.35561 0.35612 0.35641 0.35777 Eigenvalues --- 0.35890 0.36092 0.36225 0.37381 0.37535 Eigenvalues --- 0.38837 0.39183 0.40082 0.40853 0.42646 Eigenvalues --- 0.43451 0.43639 0.45358 0.45566 0.45936 Eigenvalues --- 0.46183 0.47062 0.47122 0.47313 0.48336 Eigenvalues --- 0.48518 0.49047 0.50147 0.50959 0.52164 Eigenvalues --- 0.53024 0.53647 0.54231 0.56038 0.59552 Eigenvalues --- 0.62372 0.67069 1.29126 Eigenvalue 1 is 4.47D-05 Eigenvector: D18 D19 D17 D54 D55 1 0.24232 0.22819 0.22250 0.21564 0.20761 D67 D63 D65 D68 D64 1 -0.20419 -0.20411 -0.18621 -0.18559 -0.18551 En-DIIS/RFO-DIIS IScMMF= 0 using points: 55 54 53 52 51 RFO step: Lambda=-1.94206721D-11. DidBck=T Rises=F RFO-DIIS coefs: 0.73195 0.01079 0.31659 0.01188 -0.07121 Iteration 1 RMS(Cart)= 0.00033649 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 3.27539 0.00000 0.00000 -0.00002 -0.00002 3.27537 R2 3.24657 0.00000 0.00000 -0.00002 -0.00002 3.24655 R3 2.55986 0.00000 0.00000 -0.00001 -0.00001 2.55985 R4 2.54146 0.00000 0.00000 0.00001 0.00001 2.54148 R5 2.65407 0.00000 0.00000 0.00000 0.00000 2.65407 R6 1.84110 0.00000 0.00000 -0.00001 -0.00001 1.84109 R7 2.55558 0.00000 0.00000 0.00000 0.00000 2.55558 R8 2.54013 0.00000 0.00000 -0.00001 -0.00001 2.54012 R9 2.73568 0.00000 0.00000 0.00004 0.00004 2.73572 R10 2.49454 0.00000 0.00000 0.00000 0.00000 2.49454 R11 2.56897 0.00000 0.00000 0.00000 0.00000 2.56897 R12 2.49730 0.00000 0.00000 0.00001 0.00001 2.49731 R13 2.46222 0.00000 0.00000 0.00001 0.00001 2.46223 R14 2.60716 0.00000 0.00000 0.00000 0.00000 2.60716 R15 2.19182 0.00000 0.00000 0.00000 0.00000 2.19181 R16 2.04249 0.00000 0.00000 0.00000 0.00000 2.04248 R17 2.04181 0.00000 0.00000 0.00001 0.00001 2.04181 R18 2.93579 0.00000 0.00000 -0.00001 -0.00001 2.93578 R19 2.06050 0.00000 0.00000 0.00001 0.00001 2.06051 R20 2.06040 0.00000 0.00000 0.00000 0.00000 2.06039 R21 2.95522 0.00000 0.00000 0.00003 0.00003 2.95525 R22 2.88414 0.00000 0.00000 -0.00004 -0.00004 2.88410 R23 2.90171 0.00000 0.00000 -0.00003 -0.00003 2.90168 R24 2.84684 0.00000 0.00000 -0.00001 -0.00001 2.84682 R25 2.06379 0.00000 0.00000 0.00000 0.00000 2.06379 R26 2.06364 0.00000 0.00000 -0.00001 -0.00001 2.06363 R27 2.06424 0.00000 0.00000 0.00001 0.00001 2.06425 R28 2.06410 0.00000 0.00000 0.00000 0.00000 2.06411 R29 2.58135 0.00000 0.00000 0.00000 0.00001 2.58136 R30 2.04049 0.00000 0.00000 0.00000 0.00000 2.04049 R31 2.78674 0.00000 0.00000 0.00000 0.00000 2.78674 R32 2.71258 0.00000 0.00000 0.00000 0.00001 2.71259 R33 2.64609 0.00000 0.00000 0.00000 0.00000 2.64608 R34 2.64536 0.00000 0.00000 -0.00001 -0.00001 2.64535 R35 2.61841 0.00000 0.00000 0.00000 0.00000 2.61840 R36 2.04921 0.00000 0.00000 0.00000 0.00000 2.04922 R37 2.64503 0.00000 0.00000 -0.00001 -0.00001 2.64502 R38 2.04820 0.00000 0.00000 0.00000 0.00000 2.04820 R39 2.64400 0.00000 0.00000 -0.00001 -0.00001 2.64399 R40 2.61939 0.00000 0.00000 0.00000 0.00000 2.61939 R41 2.04843 0.00000 0.00000 0.00000 0.00000 2.04843 R42 2.04765 0.00000 0.00000 0.00000 0.00000 2.04765 R43 2.63380 0.00000 0.00000 0.00001 0.00001 2.63381 R44 2.63595 0.00000 0.00000 -0.00001 -0.00001 2.63594 R45 2.61785 0.00000 0.00000 -0.00001 -0.00001 2.61784 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61717 0.00000 0.00000 0.00000 0.00000 2.61717 R48 2.62746 0.00000 0.00000 0.00000 0.00000 2.62746 R49 2.04688 0.00000 0.00000 0.00000 0.00000 2.04688 R50 2.61597 0.00000 0.00000 0.00001 0.00001 2.61598 R51 2.04730 0.00000 0.00000 0.00000 0.00000 2.04730 A1 1.56333 0.00000 0.00000 0.00002 0.00002 1.56334 A2 1.86063 0.00000 0.00001 -0.00002 -0.00001 1.86062 A3 1.91280 0.00000 0.00000 0.00001 0.00001 1.91281 A4 2.11298 0.00000 0.00000 0.00001 0.00001 2.11299 A5 2.25553 0.00000 0.00000 -0.00002 -0.00002 2.25552 A6 1.78838 0.00000 0.00000 -0.00001 -0.00001 1.78836 A7 1.78572 0.00000 0.00000 -0.00001 -0.00001 1.78570 A8 1.95767 0.00000 0.00000 -0.00001 -0.00001 1.95766 A9 2.00894 0.00000 0.00000 0.00001 0.00001 2.00895 A10 2.12277 0.00000 0.00000 0.00001 0.00001 2.12278 A11 2.15146 0.00000 0.00000 -0.00002 -0.00002 2.15144 A12 1.92894 0.00000 0.00000 0.00000 0.00000 1.92894 A13 2.14437 0.00000 0.00000 -0.00002 -0.00002 2.14435 A14 2.20985 0.00000 0.00000 0.00002 0.00002 2.20987 A15 1.95449 0.00000 0.00000 0.00001 0.00001 1.95450 A16 1.90065 0.00000 0.00000 -0.00005 -0.00006 1.90059 A17 1.86028 0.00000 0.00000 -0.00001 -0.00001 1.86027 A18 1.93134 0.00000 0.00000 0.00001 0.00001 1.93135 A19 1.91787 0.00000 0.00000 0.00000 0.00000 1.91788 A20 1.89709 0.00000 0.00000 0.00004 0.00004 1.89713 A21 1.91354 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-0.00001 -0.00002 0.00070 D123 -0.00873 0.00000 0.00000 -0.00005 -0.00005 -0.00878 D124 -3.13978 0.00000 0.00000 0.00000 0.00000 -3.13978 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.001395 0.000006 NO RMS Displacement 0.000336 0.000004 NO Predicted change in Energy=-2.559362D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992724 7.928021 6.677417 2 9 0 -2.007044 10.812166 2.835541 3 9 0 2.412270 9.469554 0.000047 4 8 0 1.073074 8.393571 4.471311 5 7 0 1.117143 11.169987 5.084249 6 7 0 2.151800 10.906934 5.914401 7 7 0 2.699293 12.551342 4.461981 8 7 0 -0.511321 7.358092 6.486311 9 7 0 3.789618 4.281250 11.978526 10 6 0 3.071386 11.759820 5.502712 11 6 0 1.463677 12.145734 4.227144 12 6 0 -0.104916 10.396277 5.145251 13 6 0 -0.064428 9.169093 4.193468 14 6 0 -1.365097 8.319429 4.372252 15 6 0 -1.373602 7.104207 3.433673 16 6 0 -1.499274 7.859353 5.800464 17 6 0 -2.209148 7.235972 8.040723 18 6 0 -0.890888 7.007151 7.765450 19 6 0 2.997672 4.743679 11.268420 20 6 0 0.109684 6.428874 8.681490 21 6 0 -0.108351 6.398388 10.064321 22 6 0 0.832818 5.843400 10.916421 23 6 0 2.017397 5.315774 10.389638 24 6 0 2.251124 5.348478 9.010547 25 6 0 1.300493 5.902303 8.167390 26 6 0 0.062518 9.652363 2.751381 27 6 0 1.188120 9.325521 1.997229 28 6 0 1.313409 9.799693 0.701649 29 6 0 0.353040 10.600153 0.105798 30 6 0 -0.775573 10.932372 0.846779 31 6 0 -0.899256 10.457595 2.141236 32 1 0 4.042540 11.817238 5.973637 33 1 0 0.794030 12.525071 3.468781 34 1 0 0.904699 7.946595 5.320456 35 1 0 -2.219730 8.956959 4.135887 36 1 0 -2.757666 7.022537 8.945984 37 1 0 -1.011451 6.825637 10.485975 38 1 0 0.658253 5.825266 11.985980 39 1 0 3.169746 4.939822 8.605398 40 1 0 1.475273 5.923937 7.098226 41 1 0 1.961480 8.705594 2.430283 42 1 0 0.485539 10.953658 -0.909445 43 1 0 -1.558932 11.555548 0.432380 44 1 0 -0.946302 11.045227 4.900613 45 1 0 -0.210213 10.061646 6.177587 46 1 0 -0.494527 6.482203 3.614934 47 1 0 -2.270294 6.502937 3.599975 48 1 0 -1.364724 7.426585 2.390088 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.904067 0.000000 3 F 8.727976 5.419684 0.000000 4 O 4.649125 4.244110 4.789925 0.000000 5 N 5.471704 3.865911 5.515246 2.843611 0.000000 6 N 5.993517 5.175359 6.092084 3.092435 1.352355 7 N 7.660438 5.274432 5.430345 4.464496 2.190560 8 N 2.553175 5.243657 7.421407 2.764553 4.375868 9 N 9.348842 12.643113 13.126292 8.980483 10.105833 10 C 7.268841 5.813974 5.996589 4.048292 2.083766 11 C 6.607001 3.969996 5.092163 3.780333 1.344172 12 C 4.096249 3.020896 5.802428 2.419233 1.447680 13 C 4.035490 2.883992 4.879456 1.404472 2.488610 14 C 2.848887 2.997884 5.891304 2.441309 3.846315 15 C 3.717809 3.808933 5.631828 2.953875 5.045670 16 C 1.733250 4.215176 7.178981 2.944319 4.280059 17 C 1.718000 6.318539 9.539333 4.985351 5.939817 18 C 2.539593 6.326764 8.790664 4.078071 5.343242 19 C 8.191592 11.532006 12.233267 7.951508 9.114703 20 C 3.986061 7.607161 9.482357 4.744867 6.035998 21 C 4.704306 8.679961 10.820130 6.054609 7.005078 22 C 6.078616 9.902226 11.610809 6.935456 7.903645 23 C 6.760601 10.172061 11.196134 6.737297 7.951693 24 C 6.292493 9.279794 9.909508 5.591516 7.112784 25 C 4.975467 7.967131 8.981471 4.463086 6.106380 26 C 5.265133 2.373882 3.622788 2.358800 2.976187 27 C 6.429357 3.622424 2.346918 2.646289 3.596774 28 C 7.599720 4.074801 1.344892 4.030545 4.596021 29 C 7.843508 3.614754 2.351567 4.944205 5.068880 30 C 6.923744 2.342252 3.608205 4.795856 4.647041 31 C 5.599848 1.354612 4.065356 3.685041 3.637952 32 H 8.069464 6.888779 6.622174 4.774537 3.125362 33 H 6.765185 3.343807 4.897653 4.260542 2.133165 34 H 4.126936 4.781689 5.735759 0.974262 3.239010 35 H 2.848791 2.275506 6.230839 3.357451 4.114803 36 H 2.453884 7.229262 10.618188 6.047892 6.865019 37 H 4.432359 8.684052 11.343141 6.555902 7.251409 38 H 6.777318 10.756556 12.649901 7.952265 8.741310 39 H 7.114948 9.724959 9.754195 5.780579 7.444906 40 H 4.914919 7.361508 7.989588 3.627884 5.630755 41 H 6.571674 4.511215 2.587063 2.247758 3.718827 42 H 8.877684 4.500878 2.596543 5.987635 6.030762 43 H 7.363097 2.555113 4.506521 5.765285 5.380513 44 H 4.130599 2.333241 6.146406 3.360575 2.075354 45 H 3.541829 3.867965 6.737210 2.709368 2.045894 46 H 4.208347 4.652284 5.517350 2.616120 5.170270 47 H 3.467481 4.384418 6.609592 3.938507 5.954760 48 H 4.613352 3.474646 4.914438 3.348045 5.237483 6 7 8 9 10 6 N 0.000000 7 N 2.261272 0.000000 8 N 4.473653 6.432402 0.000000 9 N 9.129936 11.228609 7.624267 0.000000 10 C 1.320053 1.359442 5.760075 9.918721 0.000000 11 C 2.203401 1.321518 5.650307 11.284681 2.088237 12 C 2.438264 3.602047 3.345770 9.962660 3.475042 13 C 3.300511 4.376055 2.955769 9.967537 4.273092 14 C 4.630548 5.868253 2.474338 10.036602 5.726833 15 C 5.748323 6.878748 3.182230 10.375088 6.761182 16 C 4.757213 6.436945 1.302958 8.885023 6.016081 17 C 6.084002 8.071762 2.305152 7.760274 7.402076 18 C 5.281348 7.385144 1.379647 6.862046 6.588433 19 C 8.207724 10.362251 6.482033 1.159857 9.081578 20 C 5.646241 7.873686 2.463311 5.387453 6.877157 21 C 6.531241 8.782250 3.726335 4.831213 7.724244 22 C 7.238735 9.494209 4.871024 3.508710 8.326070 23 C 7.162882 9.378461 5.079511 2.595298 8.155897 24 C 6.363365 8.530624 4.247519 3.509250 7.354116 25 C 5.554009 7.739277 2.868452 4.832009 6.674359 26 C 3.992962 4.275840 4.420710 11.308418 4.589606 27 C 4.332872 4.331808 5.187556 11.482105 4.664859 28 C 5.394596 4.861311 6.538606 12.796592 5.475655 29 C 6.088475 5.318681 7.208955 13.881653 6.153123 30 C 5.852432 5.269292 6.682038 13.747515 6.096022 31 C 4.873154 4.766464 5.351363 12.526174 5.362957 32 H 2.099299 2.151355 6.394096 9.639178 1.080836 33 H 3.231558 2.148758 6.124304 12.220879 3.147831 34 H 3.266748 5.016098 1.926309 8.129415 4.389582 35 H 5.106446 6.101041 3.316554 10.930759 6.141673 36 H 6.955709 8.969524 3.347932 7.718671 8.262918 37 H 6.896552 9.101748 4.065827 5.634879 8.114717 38 H 8.057176 10.296431 5.827848 3.491344 9.114543 39 H 6.624508 8.678967 4.887619 3.492270 7.493244 40 H 5.166177 7.236747 2.525430 5.645523 6.257058 41 H 4.125676 4.411569 4.937800 10.681097 4.472137 42 H 7.024492 6.025406 8.283660 14.884144 6.960766 43 H 6.651525 5.946575 7.440847 14.657280 6.869486 44 H 3.262688 3.968771 4.037154 10.875531 4.124923 45 H 2.522476 4.196083 2.737733 9.113863 3.756081 46 H 5.645250 6.910313 3.002044 9.651308 6.643244 47 H 6.656326 7.875471 3.486576 10.576320 7.732320 48 H 6.074500 6.860911 4.184738 11.331306 6.938618 11 12 13 14 15 11 C 0.000000 12 C 2.522698 0.000000 13 C 3.346137 1.553548 0.000000 14 C 4.760633 2.549291 1.563851 0.000000 15 C 5.839242 3.921325 2.560269 1.535503 0.000000 16 C 5.443113 2.968084 2.521238 1.506474 2.487517 17 C 7.220720 4.774838 4.810213 3.917140 4.684059 18 C 6.668480 4.355384 4.256300 3.668889 4.359671 19 C 10.330689 8.892194 8.889077 8.909371 9.277036 20 C 7.372719 5.318959 5.261317 4.931401 5.495071 21 C 8.341217 6.338799 6.491968 6.137545 6.787086 22 C 9.212157 7.410428 7.554031 7.334010 7.902497 23 C 9.215817 7.603901 7.587792 7.528091 7.942469 24 C 8.348874 6.780244 6.569865 6.589187 6.879153 25 C 7.384619 5.595025 5.322310 5.229813 5.568073 26 C 3.218388 2.512381 1.526198 2.538113 3.003508 27 C 3.605836 3.567702 2.533143 3.629307 3.682395 28 C 4.237406 4.702463 3.806428 4.779006 4.685043 29 C 4.539585 5.064324 4.351007 5.133841 5.126177 30 C 4.232417 4.383382 3.849053 4.427637 4.658810 31 C 3.575511 3.107868 2.562973 3.125090 3.624998 32 H 3.131881 4.461697 5.200852 6.636387 7.615686 33 H 1.080481 2.854894 3.539027 4.813056 5.838290 34 H 4.374993 2.655365 1.924529 2.487986 3.075749 35 H 4.872792 2.750071 2.166481 1.092113 2.154467 36 H 8.144589 5.732780 5.869211 4.953807 5.684002 37 H 8.579200 6.488036 6.781172 6.303499 7.067088 38 H 10.039749 8.262695 8.510387 8.263392 8.882910 39 H 8.602613 7.243544 6.914604 7.064424 7.216185 40 H 6.852300 5.129613 4.619452 4.608365 4.789372 41 H 3.912938 3.807815 2.725427 3.871238 3.833276 42 H 5.363054 6.108899 5.433862 6.185493 6.094042 43 H 4.887199 5.066480 4.698349 5.102217 5.371828 44 H 2.733620 1.090374 2.190351 2.807940 4.226836 45 H 3.309012 1.090314 2.180512 2.761940 4.198689 46 H 6.023699 4.220621 2.781917 2.169522 1.092025 47 H 6.795370 4.715384 3.510907 2.171506 1.092354 48 H 5.800430 4.242300 2.824762 2.173969 1.092279 16 17 18 19 20 16 C 0.000000 17 C 2.431313 0.000000 18 C 2.226556 1.365995 0.000000 19 C 7.734888 6.613662 5.702193 0.000000 20 C 3.596571 2.537512 1.474678 4.227596 0.000000 21 C 4.716944 3.034772 2.503550 3.719583 1.400246 22 C 5.972917 4.411627 3.775460 2.453545 2.420872 23 C 6.316430 5.202715 4.266759 1.435441 2.792155 24 C 5.538466 4.939353 3.764797 2.453795 2.421012 25 C 4.155849 3.756634 2.486845 3.720109 1.399859 26 C 3.866651 6.243120 5.748654 10.259155 6.749763 27 C 4.882247 7.240957 6.555112 10.498702 7.364301 28 C 6.137917 8.534816 7.909141 11.834554 8.745813 29 C 6.585764 8.991416 8.551450 12.880082 9.539460 30 C 5.874197 8.214094 7.955418 12.694405 9.080081 31 C 4.527785 6.848257 6.598289 11.451654 7.747482 32 H 6.812235 8.021498 7.119426 8.897287 7.199603 33 H 5.697799 7.608962 7.193591 11.235679 8.050111 34 H 2.452980 4.195340 3.175639 7.072304 3.772542 35 H 2.120050 4.267277 4.329123 9.790099 5.699113 36 H 3.489714 1.079779 2.208790 6.611416 2.940083 37 H 4.822920 2.753564 2.729238 4.584739 2.161141 38 H 6.859521 5.077118 4.648608 2.675370 3.403663 39 H 6.179892 5.875684 4.633369 2.675774 3.403976 40 H 3.778618 4.023020 2.686495 4.593607 2.150934 41 H 4.904188 7.143596 6.283687 9.740797 6.905808 42 H 7.650953 10.059226 9.629292 13.898743 10.611360 43 H 6.517802 8.773163 8.654947 13.586168 9.854688 44 H 3.356383 5.095635 4.951406 9.788432 6.059773 45 H 2.579534 3.930833 3.509211 8.030434 4.423674 46 H 2.771751 4.805798 4.202316 8.590330 5.102735 47 H 2.697497 4.501258 4.416807 9.468448 5.611736 48 H 3.440357 5.716560 5.412482 10.249549 6.538428 21 22 23 24 25 21 C 0.000000 22 C 1.385600 0.000000 23 C 2.407631 1.399685 0.000000 24 C 2.789242 2.426705 1.399139 0.000000 25 C 2.414393 2.789151 2.407562 1.386122 0.000000 26 C 8.006038 9.042646 8.998362 7.905098 6.702886 27 C 8.679108 9.581409 9.338002 8.132249 7.057048 28 C 10.062301 10.964707 10.698517 9.472613 8.421823 29 C 10.818498 11.820595 11.681272 10.510822 9.378525 30 C 10.293944 11.396590 11.419851 10.343494 9.121567 31 C 8.937447 10.064529 10.147971 9.122247 7.867917 32 H 7.957859 8.391672 8.116113 7.367281 6.878795 33 H 9.047192 10.005677 10.068210 9.183560 8.136000 34 H 5.091902 5.978580 5.818583 4.709547 3.527154 35 H 6.793419 8.061510 8.385754 7.534718 6.162460 36 H 2.942636 4.261991 5.272419 5.281535 4.281330 37 H 1.084399 2.133401 3.385688 3.873406 3.401980 38 H 2.146840 1.083862 2.157582 3.408484 3.872988 39 H 3.873215 3.408595 2.157026 1.083980 2.147633 40 H 3.395686 3.872705 3.390745 2.142444 1.083571 41 H 8.239292 9.026659 8.651320 7.392833 6.419481 42 H 11.896500 12.887453 12.720125 11.530029 10.419658 43 H 11.021559 12.176379 12.282991 11.252963 9.998293 44 H 6.997082 8.149492 8.469919 7.718033 6.493812 45 H 5.341960 6.429468 6.725096 6.024764 4.851977 46 H 6.461482 7.448599 7.318943 6.159266 4.927802 47 H 6.817089 7.974628 8.117461 7.144948 5.828599 48 H 7.844075 8.946173 8.937956 7.824535 6.542479 26 27 28 29 30 26 C 0.000000 27 C 1.393754 0.000000 28 C 2.405792 1.385303 0.000000 29 C 2.825212 2.428901 1.384949 0.000000 30 C 2.443017 2.785965 2.380729 1.390392 0.000000 31 C 1.394878 2.378964 2.720502 2.394071 1.384316 32 H 5.559693 5.492557 6.269969 7.037418 7.090971 33 H 3.049955 3.543711 3.918477 3.899928 3.446046 34 H 3.196727 3.609100 4.993436 5.876935 5.634889 35 H 2.758460 4.040191 4.998726 5.055774 4.099521 36 H 7.296747 8.316138 9.604962 10.031187 9.209376 37 H 8.304682 9.118462 10.487279 11.129101 10.480220 38 H 10.013959 10.597532 11.981712 12.807476 12.337754 39 H 8.132184 8.174906 9.462219 10.593224 10.567515 40 H 5.898483 6.137866 7.480902 8.486487 8.320536 41 H 2.146050 1.081633 2.145979 3.402891 3.867491 42 H 3.908191 3.404879 2.147703 1.083161 2.162216 43 H 3.410129 3.868859 3.377258 2.162191 1.083386 44 H 2.752633 3.992842 4.928383 4.987649 4.058997 45 H 3.461327 4.469072 5.689986 6.121591 5.430959 46 H 3.332557 3.678686 4.770913 5.476306 5.248398 47 H 4.010113 4.743038 5.666729 5.989853 5.425327 48 H 2.668640 3.205824 3.956623 4.270858 3.875493 31 32 33 34 35 31 C 0.000000 32 H 6.399787 0.000000 33 H 2.983966 4.162709 0.000000 34 H 4.434729 5.025392 4.939979 0.000000 35 H 2.823861 7.125626 4.717966 3.490860 0.000000 36 H 7.845884 8.835541 8.537691 5.235575 5.212331 37 H 9.101559 8.415467 9.218695 5.622345 6.806328 38 H 10.991055 9.138127 10.837366 6.999284 8.928283 39 H 9.422738 7.415307 9.463872 4.996195 8.072198 40 H 7.124900 6.525837 7.563857 2.752665 5.623853 41 H 3.367026 5.154464 4.126721 3.169537 4.522697 42 H 3.386796 7.795823 4.661906 6.930353 6.063057 43 H 2.135617 7.883559 3.961835 6.556471 4.572229 44 H 2.821647 5.161000 2.696079 3.633731 2.562672 45 H 4.113841 4.605388 3.796656 2.539910 3.070347 46 H 4.259030 7.389929 6.180453 2.647845 3.061395 47 H 4.432492 8.586498 6.758210 3.889060 2.512367 48 H 3.076623 7.833144 5.640776 3.742692 2.474044 36 37 38 39 40 36 H 0.000000 37 H 2.336581 0.000000 38 H 4.726895 2.457369 0.000000 39 H 6.291893 4.957346 4.303480 0.000000 40 H 4.747515 4.298104 4.956550 2.472102 0.000000 41 H 8.219329 8.790150 10.065089 7.333007 5.455612 42 H 11.095114 12.212172 13.878840 11.571665 9.507916 43 H 9.719392 11.124143 13.085782 11.529373 9.238774 44 H 5.985657 7.000390 8.945669 8.242770 6.076277 45 H 4.836292 5.447563 7.241448 6.599354 4.561696 46 H 5.816687 6.899012 8.475545 6.380483 4.040433 47 H 5.393267 7.007555 8.908463 7.555900 5.157739 48 H 6.714410 8.125843 9.936689 8.085511 5.700008 41 42 43 44 45 41 H 0.000000 42 H 4.287887 0.000000 43 H 4.950470 2.518457 0.000000 44 H 4.475669 5.984591 4.538816 0.000000 45 H 4.538438 7.176753 6.087544 1.771983 0.000000 46 H 3.518357 6.436183 6.082799 4.762170 4.411399 47 H 4.912004 6.909298 6.005712 4.906834 4.853085 48 H 3.563861 5.172101 4.573693 4.424069 4.756216 46 47 48 46 H 0.000000 47 H 1.775951 0.000000 48 H 1.774640 1.771160 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2319163 0.0729688 0.0655456 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.4633630560 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4209070875 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-13308.chk" B after Tr= -0.000210 0.000108 -0.000100 Rot= 1.000000 -0.000003 -0.000001 0.000006 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 6.00D-15 for 3649. Iteration 1 A*A^-1 deviation from orthogonality is 2.40D-15 for 1398 192. Iteration 1 A^-1*A deviation from unit magnitude is 6.00D-15 for 3649. Iteration 1 A^-1*A deviation from orthogonality is 2.36D-15 for 3138 762. Error on total polarization charges = 0.01037 SCF Done: E(RwB97XD) = -1794.99735036 A.U. after 6 cycles NFock= 6 Conv=0.56D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000008155 0.000007796 0.000000215 2 9 -0.000004533 0.000000387 0.000003226 3 9 -0.000006135 -0.000000032 0.000001948 4 8 -0.000003396 0.000001487 0.000001411 5 7 -0.000016756 -0.000002902 0.000011606 6 7 0.000004844 -0.000003912 -0.000007132 7 7 -0.000009830 0.000004615 0.000011509 8 7 -0.000003807 0.000005942 -0.000005502 9 7 -0.000000125 -0.000006845 0.000000769 10 6 0.000009778 -0.000000013 -0.000003670 11 6 0.000011767 -0.000012532 -0.000018697 12 6 0.000010751 0.000011577 0.000002599 13 6 -0.000001461 -0.000007752 0.000005097 14 6 0.000003423 0.000011169 -0.000004556 15 6 -0.000011718 -0.000004364 -0.000003290 16 6 0.000003228 -0.000000886 0.000004801 17 6 0.000002692 -0.000000880 -0.000000499 18 6 0.000002688 -0.000000258 0.000002907 19 6 0.000001640 0.000004034 -0.000006061 20 6 -0.000001957 0.000001698 -0.000002011 21 6 -0.000000078 0.000000032 0.000000391 22 6 -0.000003995 -0.000000360 0.000000905 23 6 0.000003253 -0.000007074 0.000004167 24 6 -0.000004514 -0.000000734 -0.000004699 25 6 0.000002542 -0.000002220 -0.000003133 26 6 0.000002364 0.000002453 -0.000008346 27 6 -0.000004420 -0.000001575 0.000000280 28 6 0.000004933 0.000001774 -0.000005914 29 6 -0.000003223 -0.000001209 0.000000551 30 6 -0.000000153 0.000001316 0.000002174 31 6 0.000004655 0.000006916 -0.000006456 32 1 0.000002622 -0.000003495 0.000000420 33 1 0.000003962 0.000000907 0.000002107 34 1 0.000004229 -0.000004063 0.000005756 35 1 -0.000000253 0.000002448 0.000002997 36 1 0.000001620 -0.000000297 0.000000781 37 1 0.000001983 0.000000399 -0.000000564 38 1 0.000002517 -0.000001532 -0.000000228 39 1 0.000000423 -0.000002284 -0.000000317 40 1 -0.000001580 -0.000000366 0.000000751 41 1 -0.000001478 -0.000000346 0.000001632 42 1 0.000000750 0.000000202 0.000000574 43 1 -0.000001377 0.000002047 0.000003324 44 1 0.000001118 -0.000004866 0.000003930 45 1 -0.000002097 0.000000145 0.000001797 46 1 0.000003108 0.000000349 0.000000194 47 1 0.000001163 0.000002786 0.000000266 48 1 -0.000001013 0.000000318 0.000001990 ------------------------------------------------------------------- Cartesian Forces: Max 0.000018697 RMS 0.000004825 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000011010 RMS 0.000002718 Search for a local minimum. Step number 56 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 43 42 45 44 46 47 48 49 50 51 52 53 54 55 56 DE= 7.55D-09 DEPred=-2.56D-10 R=-2.95D+01 Trust test=-2.95D+01 RLast= 1.22D-03 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 0 1 -1 0 0 0 0 0 -1 0 0 -1 -1 ITU= 0 -1 -1 0 -1 -1 0 0 -1 0 -1 0 0 0 -1 0 0 0 -1 0 ITU= 0 0 0 0 0 -1 0 1 -1 1 1 1 0 -1 0 0 Eigenvalues --- 0.00005 0.00244 0.00298 0.00406 0.00465 Eigenvalues --- 0.00739 0.00838 0.00947 0.01416 0.01640 Eigenvalues --- 0.01789 0.01828 0.01961 0.02023 0.02094 Eigenvalues --- 0.02149 0.02159 0.02195 0.02197 0.02210 Eigenvalues --- 0.02218 0.02230 0.02236 0.02245 0.02263 Eigenvalues --- 0.02282 0.02300 0.02323 0.02343 0.02426 Eigenvalues --- 0.02506 0.02777 0.03140 0.04354 0.04545 Eigenvalues --- 0.04860 0.04981 0.05205 0.05314 0.05543 Eigenvalues --- 0.05626 0.05978 0.06603 0.06885 0.06947 Eigenvalues --- 0.07978 0.08398 0.08756 0.09516 0.12767 Eigenvalues --- 0.13916 0.15066 0.15403 0.15548 0.15799 Eigenvalues --- 0.15916 0.15990 0.16000 0.16001 0.16006 Eigenvalues --- 0.16025 0.16076 0.16273 0.16950 0.17673 Eigenvalues --- 0.19040 0.19544 0.20298 0.21449 0.21953 Eigenvalues --- 0.22015 0.22724 0.23014 0.23187 0.23652 Eigenvalues --- 0.23743 0.24316 0.24581 0.24813 0.24879 Eigenvalues --- 0.25128 0.25715 0.25754 0.26428 0.27726 Eigenvalues --- 0.28156 0.29094 0.30182 0.30463 0.31566 Eigenvalues --- 0.32472 0.33606 0.34261 0.34466 0.34615 Eigenvalues --- 0.34672 0.34816 0.35026 0.35286 0.35501 Eigenvalues --- 0.35514 0.35554 0.35569 0.35609 0.35729 Eigenvalues --- 0.35979 0.36104 0.36262 0.36839 0.37391 Eigenvalues --- 0.38465 0.39210 0.40388 0.41011 0.42700 Eigenvalues --- 0.43402 0.43619 0.45141 0.45505 0.45906 Eigenvalues --- 0.46450 0.47047 0.47101 0.47298 0.47931 Eigenvalues --- 0.48454 0.49272 0.49461 0.50589 0.51536 Eigenvalues --- 0.53112 0.53558 0.53996 0.56043 0.59420 Eigenvalues --- 0.62837 0.66600 1.28595 Eigenvalue 1 is 4.85D-05 Eigenvector: D65 D63 D67 D66 D64 1 0.31826 0.31790 0.30871 0.30529 0.30494 D68 D76 D75 D74 D73 1 0.29574 -0.25982 -0.25776 -0.24692 -0.24487 En-DIIS/RFO-DIIS IScMMF= 0 using points: 56 55 54 53 52 RFO step: Lambda=-4.13109011D-09. DidBck=T Rises=F RFO-DIIS coefs: 0.00987 0.65271 0.01542 0.31701 0.00498 Iteration 1 RMS(Cart)= 0.00025181 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 3.27537 0.00000 0.00002 0.00000 0.00002 3.27539 R2 3.24655 0.00001 0.00002 0.00000 0.00002 3.24657 R3 2.55985 0.00000 0.00001 0.00000 0.00001 2.55986 R4 2.54148 -0.00001 -0.00001 0.00000 -0.00001 2.54147 R5 2.65407 0.00000 0.00000 0.00000 0.00000 2.65407 R6 1.84109 0.00001 0.00001 0.00000 0.00001 1.84110 R7 2.55558 0.00000 0.00000 0.00000 0.00001 2.55559 R8 2.54012 0.00000 0.00001 0.00000 0.00001 2.54013 R9 2.73572 -0.00001 -0.00004 0.00000 -0.00004 2.73568 R10 2.49454 0.00000 0.00000 0.00000 0.00000 2.49454 R11 2.56897 0.00000 -0.00001 0.00000 0.00000 2.56897 R12 2.49731 0.00000 -0.00001 0.00000 -0.00001 2.49730 R13 2.46223 -0.00001 -0.00001 0.00000 -0.00001 2.46222 R14 2.60716 0.00000 0.00000 0.00000 0.00000 2.60716 R15 2.19181 0.00000 0.00000 0.00000 0.00000 2.19182 R16 2.04248 0.00000 0.00000 0.00000 0.00000 2.04249 R17 2.04181 0.00000 -0.00001 0.00000 -0.00001 2.04181 R18 2.93578 0.00000 0.00001 0.00000 0.00001 2.93579 R19 2.06051 0.00000 -0.00001 0.00000 -0.00001 2.06050 R20 2.06039 0.00000 0.00000 0.00000 0.00000 2.06040 R21 2.95525 -0.00001 -0.00003 0.00000 -0.00003 2.95522 R22 2.88410 0.00001 0.00004 0.00000 0.00004 2.88413 R23 2.90168 0.00001 0.00003 0.00000 0.00003 2.90171 R24 2.84682 0.00000 0.00001 0.00000 0.00001 2.84683 R25 2.06379 0.00000 0.00000 0.00000 0.00000 2.06379 R26 2.06363 0.00000 0.00001 0.00000 0.00001 2.06364 R27 2.06425 0.00000 -0.00001 0.00000 -0.00001 2.06424 R28 2.06411 0.00000 0.00000 0.00000 0.00000 2.06410 R29 2.58136 0.00000 0.00000 0.00000 0.00000 2.58135 R30 2.04049 0.00000 0.00000 0.00000 0.00000 2.04049 R31 2.78674 0.00000 0.00000 0.00000 0.00000 2.78674 R32 2.71259 0.00000 0.00000 0.00000 -0.00001 2.71258 R33 2.64608 0.00000 0.00000 0.00000 0.00000 2.64609 R34 2.64535 0.00000 0.00001 0.00000 0.00001 2.64535 R35 2.61840 0.00000 0.00000 0.00000 0.00000 2.61841 R36 2.04922 0.00000 0.00000 0.00000 0.00000 2.04921 R37 2.64502 0.00000 0.00001 0.00000 0.00001 2.64503 R38 2.04820 0.00000 0.00000 0.00000 0.00000 2.04820 R39 2.64399 0.00000 0.00001 0.00000 0.00001 2.64400 R40 2.61939 0.00000 0.00000 0.00000 0.00000 2.61939 R41 2.04843 0.00000 0.00000 0.00000 0.00000 2.04843 R42 2.04765 0.00000 0.00000 0.00000 0.00000 2.04765 R43 2.63381 0.00000 -0.00001 0.00000 -0.00001 2.63380 R44 2.63594 0.00000 0.00001 0.00000 0.00001 2.63595 R45 2.61784 0.00000 0.00001 0.00000 0.00001 2.61785 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61717 0.00000 0.00000 0.00000 0.00000 2.61717 R48 2.62746 0.00000 0.00000 0.00000 0.00000 2.62747 R49 2.04688 0.00000 0.00000 0.00000 0.00000 2.04688 R50 2.61598 0.00000 -0.00001 0.00000 -0.00001 2.61597 R51 2.04730 0.00000 0.00000 0.00000 0.00000 2.04730 A1 1.56334 -0.00001 -0.00002 0.00000 -0.00002 1.56332 A2 1.86062 0.00001 0.00002 0.00000 0.00002 1.86064 A3 1.91281 0.00000 -0.00001 0.00000 -0.00001 1.91279 A4 2.11299 0.00000 -0.00001 0.00000 -0.00001 2.11298 A5 2.25552 0.00000 0.00002 0.00000 0.00002 2.25553 A6 1.78836 0.00000 0.00001 0.00000 0.00002 1.78838 A7 1.78570 0.00000 0.00001 0.00000 0.00001 1.78572 A8 1.95766 0.00000 0.00001 0.00000 0.00001 1.95767 A9 2.00895 0.00000 -0.00001 0.00000 -0.00002 2.00893 A10 2.12278 0.00000 -0.00001 0.00000 -0.00001 2.12277 A11 2.15144 0.00000 0.00002 0.00000 0.00002 2.15146 A12 1.92894 0.00000 0.00000 0.00000 0.00000 1.92894 A13 2.14435 0.00000 0.00002 0.00000 0.00002 2.14437 A14 2.20987 0.00000 -0.00001 0.00000 -0.00002 2.20985 A15 1.95450 -0.00001 -0.00001 0.00001 0.00000 1.95450 A16 1.90059 0.00000 0.00005 0.00000 0.00005 1.90064 A17 1.86027 0.00000 0.00001 0.00000 0.00000 1.86028 A18 1.93135 0.00000 -0.00001 0.00000 -0.00001 1.93134 A19 1.91788 0.00000 0.00000 0.00000 0.00000 1.91787 A20 1.89713 0.00000 -0.00004 0.00000 -0.00004 1.89709 A21 1.91356 0.00000 -0.00002 -0.00001 -0.00002 1.91354 A22 1.92942 0.00000 0.00003 0.00000 0.00003 1.92945 A23 1.86963 0.00000 0.00001 0.00000 0.00001 1.86964 A24 1.91502 0.00000 0.00000 0.00000 -0.00001 1.91501 A25 1.90808 0.00000 0.00001 0.00001 0.00002 1.90810 A26 1.92756 0.00000 -0.00002 0.00000 -0.00002 1.92754 A27 1.94412 0.00000 0.00000 0.00000 0.00000 1.94412 A28 1.92665 -0.00001 -0.00002 0.00000 -0.00002 1.92663 A29 1.88488 0.00000 0.00002 0.00000 0.00001 1.88489 A30 1.91485 0.00000 -0.00001 0.00000 -0.00001 1.91484 A31 1.90220 0.00000 0.00003 0.00000 0.00003 1.90223 A32 1.88995 0.00000 -0.00001 0.00000 -0.00001 1.88994 A33 1.92289 0.00000 -0.00004 0.00000 -0.00004 1.92285 A34 1.92529 0.00000 0.00002 0.00000 0.00003 1.92531 A35 1.92877 0.00000 0.00000 0.00000 0.00000 1.92877 A36 1.89865 0.00000 0.00001 0.00000 0.00001 1.89867 A37 1.89669 0.00000 -0.00001 0.00000 -0.00002 1.89667 A38 1.89081 0.00000 0.00001 0.00000 0.00001 1.89083 A39 1.98477 0.00000 0.00000 0.00000 0.00000 1.98477 A40 2.14637 0.00001 0.00001 0.00000 0.00002 2.14639 A41 2.15195 -0.00001 -0.00002 0.00000 -0.00002 2.15193 A42 1.92594 0.00000 0.00001 0.00000 0.00001 1.92595 A43 2.10972 0.00000 0.00001 0.00000 0.00001 2.10973 A44 2.24731 0.00000 -0.00002 0.00000 -0.00002 2.24729 A45 1.99296 0.00000 -0.00001 0.00000 -0.00001 1.99294 A46 2.08175 0.00000 0.00001 0.00000 0.00001 2.08175 A47 2.20844 0.00000 0.00001 0.00000 0.00001 2.20844 A48 2.11337 0.00000 0.00000 0.00000 0.00000 2.11336 A49 2.09042 0.00000 0.00001 0.00000 0.00001 2.09043 A50 2.07939 0.00000 0.00000 0.00000 0.00000 2.07939 A51 2.10630 0.00000 0.00001 0.00000 0.00001 2.10631 A52 2.10030 0.00000 -0.00001 0.00000 -0.00001 2.10029 A53 2.07645 0.00000 0.00000 0.00000 0.00000 2.07645 A54 2.08794 0.00000 0.00000 0.00000 0.00000 2.08794 A55 2.09920 0.00000 0.00001 0.00000 0.00001 2.09921 A56 2.09600 0.00000 -0.00001 0.00000 -0.00001 2.09599 A57 2.09184 0.00000 0.00001 0.00000 0.00001 2.09185 A58 2.09286 0.00000 0.00000 0.00000 0.00000 2.09286 A59 2.09848 0.00000 -0.00001 0.00000 -0.00001 2.09847 A60 2.08787 0.00000 0.00001 0.00000 0.00001 2.08788 A61 2.09574 0.00000 -0.00002 0.00000 -0.00002 2.09572 A62 2.09957 0.00000 0.00001 0.00000 0.00001 2.09958 A63 2.10633 0.00000 0.00000 0.00000 0.00000 2.10633 A64 2.08526 0.00000 0.00000 0.00000 0.00000 2.08526 A65 2.09157 0.00000 0.00000 0.00000 0.00000 2.09157 A66 2.09924 0.00000 0.00000 0.00000 0.00000 2.09924 A67 2.13975 0.00000 0.00000 0.00000 0.00000 2.13976 A68 2.04377 0.00000 0.00000 0.00000 0.00000 2.04377 A69 2.09303 0.00000 0.00000 0.00000 0.00000 2.09303 A70 2.08886 0.00000 -0.00002 0.00000 -0.00002 2.08884 A71 2.10128 0.00000 0.00002 0.00000 0.00002 2.10130 A72 2.06890 0.00000 0.00000 0.00000 0.00000 2.06890 A73 2.07603 0.00000 0.00000 0.00000 0.00000 2.07603 A74 2.13825 0.00000 -0.00001 0.00000 0.00000 2.13824 A75 2.06200 0.00000 0.00001 0.00000 0.00000 2.06201 A76 2.10257 0.00000 -0.00002 0.00000 -0.00002 2.10255 A77 2.11862 0.00000 0.00001 0.00000 0.00001 2.11863 A78 2.08164 0.00000 0.00000 0.00000 0.00000 2.08163 A79 2.11826 0.00000 0.00002 0.00000 0.00002 2.11828 A80 2.08329 0.00000 -0.00002 0.00000 -0.00002 2.08327 A81 2.08377 0.00000 -0.00001 0.00000 -0.00001 2.08377 A82 2.05169 0.00000 0.00000 0.00000 0.00000 2.05169 A83 2.14767 0.00000 0.00000 0.00000 0.00000 2.14768 A84 3.14153 0.00000 -0.00003 0.00000 -0.00003 3.14150 A85 3.14181 0.00001 0.00008 0.00000 0.00008 3.14189 D1 0.00028 0.00000 -0.00003 0.00000 -0.00003 0.00026 D2 3.12767 0.00000 -0.00004 0.00000 -0.00005 3.12762 D3 0.00803 0.00000 0.00003 0.00000 0.00003 0.00807 D4 -3.11312 0.00000 0.00003 0.00000 0.00003 -3.11309 D5 1.26453 0.00000 -0.00017 0.00002 -0.00015 1.26438 D6 -0.84892 0.00000 -0.00017 0.00003 -0.00014 -0.84906 D7 -2.94995 0.00000 -0.00017 0.00003 -0.00014 -2.95009 D8 0.00498 0.00001 0.00010 0.00000 0.00010 0.00508 D9 3.08664 0.00000 0.00002 0.00001 0.00002 3.08666 D10 -0.00594 -0.00001 -0.00016 0.00000 -0.00016 -0.00610 D11 -3.14016 0.00000 0.00000 0.00001 0.00001 -3.14015 D12 -3.08124 -0.00001 -0.00006 -0.00001 -0.00007 -3.08132 D13 0.06772 0.00000 0.00009 0.00000 0.00009 0.06782 D14 -1.58252 0.00000 -0.00013 -0.00001 -0.00014 -1.58266 D15 2.55905 0.00000 -0.00015 -0.00001 -0.00016 2.55889 D16 0.51533 0.00000 -0.00014 -0.00001 -0.00014 0.51519 D17 1.48615 0.00000 -0.00024 0.00000 -0.00023 1.48592 D18 -0.65546 0.00000 -0.00025 0.00000 -0.00026 -0.65571 D19 -2.69918 0.00000 -0.00024 0.00000 -0.00024 -2.69941 D20 -0.00260 0.00000 -0.00002 0.00001 -0.00001 -0.00261 D21 3.13203 0.00000 -0.00003 0.00000 -0.00004 3.13199 D22 -0.00079 -0.00001 -0.00007 -0.00001 -0.00008 -0.00087 D23 -3.13529 0.00000 -0.00005 0.00000 -0.00006 -3.13534 D24 0.00399 0.00001 0.00013 0.00001 0.00014 0.00413 D25 3.13787 0.00000 -0.00003 -0.00001 -0.00004 3.13784 D26 -0.00854 0.00000 0.00001 0.00001 0.00002 -0.00852 D27 -3.13587 0.00000 0.00003 0.00001 0.00003 -3.13584 D28 0.01514 0.00000 0.00002 -0.00001 0.00001 0.01515 D29 -3.13632 0.00000 0.00002 0.00000 0.00002 -3.13630 D30 0.95274 0.00000 -0.00011 0.00002 -0.00009 0.95265 D31 3.07486 0.00000 -0.00009 0.00002 -0.00007 3.07479 D32 -1.09199 0.00000 -0.00011 0.00002 -0.00010 -1.09208 D33 3.07679 0.00000 -0.00006 0.00003 -0.00003 3.07676 D34 -1.08427 0.00000 -0.00004 0.00002 -0.00002 -1.08429 D35 1.03206 0.00000 -0.00006 0.00002 -0.00004 1.03202 D36 -1.11118 0.00000 -0.00011 0.00002 -0.00009 -1.11128 D37 1.01094 0.00000 -0.00009 0.00002 -0.00007 1.01086 D38 3.12727 0.00000 -0.00011 0.00002 -0.00010 3.12717 D39 -1.04233 0.00000 0.00004 0.00000 0.00004 -1.04229 D40 1.08949 0.00000 0.00001 0.00000 0.00001 1.08950 D41 -3.13056 0.00000 0.00000 0.00000 0.00000 -3.13057 D42 3.12827 0.00000 0.00005 0.00001 0.00005 3.12832 D43 -1.02309 0.00000 0.00001 0.00001 0.00002 -1.02307 D44 1.04004 0.00000 0.00000 0.00001 0.00001 1.04005 D45 1.02370 0.00000 0.00005 0.00000 0.00005 1.02375 D46 -3.12766 0.00000 0.00002 0.00001 0.00002 -3.12764 D47 -1.06453 0.00000 0.00001 0.00000 0.00001 -1.06452 D48 -0.02888 0.00000 0.00008 0.00002 0.00010 -0.02879 D49 -3.13855 0.00000 0.00005 0.00001 0.00006 -3.13849 D50 2.04337 0.00000 0.00007 0.00002 0.00008 2.04345 D51 -1.06630 0.00000 0.00003 0.00001 0.00005 -1.06625 D52 -2.13111 0.00000 0.00005 0.00002 0.00007 -2.13104 D53 1.04242 0.00000 0.00002 0.00001 0.00003 1.04245 D54 1.00728 0.00000 -0.00024 -0.00001 -0.00025 1.00703 D55 3.10374 0.00000 -0.00023 -0.00001 -0.00024 3.10350 D56 -1.08897 0.00000 -0.00020 -0.00001 -0.00020 -1.08917 D57 -1.13134 0.00000 -0.00020 -0.00001 -0.00021 -1.13156 D58 0.96512 0.00000 -0.00019 -0.00001 -0.00020 0.96491 D59 3.05560 0.00000 -0.00016 -0.00001 -0.00017 3.05543 D60 3.08521 0.00000 -0.00020 -0.00001 -0.00021 3.08500 D61 -1.10152 0.00000 -0.00019 -0.00001 -0.00020 -1.10172 D62 0.98896 0.00000 -0.00016 -0.00001 -0.00017 0.98879 D63 2.36943 0.00000 0.00024 -0.00007 0.00017 2.36960 D64 -0.78773 0.00000 0.00022 -0.00007 0.00015 -0.78758 D65 -1.76480 0.00000 0.00022 -0.00007 0.00015 -1.76465 D66 1.36123 0.00000 0.00020 -0.00007 0.00013 1.36136 D67 0.30940 0.00000 0.00024 -0.00007 0.00017 0.30957 D68 -2.84776 0.00000 0.00022 -0.00007 0.00015 -2.84760 D69 -0.01462 0.00000 -0.00004 0.00000 -0.00003 -0.01465 D70 3.13768 0.00000 -0.00004 0.00000 -0.00004 3.13764 D71 3.10448 0.00000 -0.00004 0.00000 -0.00003 3.10445 D72 -0.02640 0.00000 -0.00004 0.00000 -0.00004 -0.02645 D73 2.83204 0.00000 -0.00007 0.00005 -0.00002 2.83202 D74 -0.30735 0.00000 -0.00006 0.00005 -0.00001 -0.30735 D75 -0.32075 0.00000 -0.00007 0.00006 -0.00001 -0.32076 D76 2.82304 0.00000 -0.00006 0.00006 0.00000 2.82305 D77 3.13259 0.00000 0.00000 0.00000 0.00000 3.13259 D78 -0.02753 0.00000 -0.00002 0.00001 -0.00001 -0.02754 D79 -0.01120 0.00000 -0.00001 0.00000 -0.00001 -0.01121 D80 3.11187 0.00000 -0.00003 0.00001 -0.00002 3.11185 D81 -3.13622 0.00000 0.00000 -0.00001 -0.00001 -3.13623 D82 -0.00115 0.00000 0.00000 0.00000 0.00000 -0.00115 D83 0.00753 0.00000 0.00001 -0.00001 0.00000 0.00753 D84 -3.14058 0.00000 0.00001 0.00000 0.00001 -3.14057 D85 0.00727 0.00000 0.00001 0.00000 0.00001 0.00728 D86 3.13922 0.00000 -0.00001 0.00000 -0.00001 3.13921 D87 -3.11605 0.00000 0.00002 0.00000 0.00002 -3.11603 D88 0.01590 0.00000 0.00000 0.00000 0.00000 0.01590 D89 3.13799 0.00000 -0.00001 0.00000 -0.00002 3.13797 D90 0.00040 0.00000 0.00000 0.00000 0.00000 0.00040 D91 0.00603 0.00000 0.00001 0.00000 0.00000 0.00603 D92 -3.13156 0.00000 0.00002 0.00000 0.00002 -3.13155 D93 3.14159 0.00000 0.00001 0.00000 0.00001 -3.14159 D94 0.00318 0.00000 -0.00001 0.00000 -0.00001 0.00317 D95 -0.00401 0.00000 0.00000 0.00000 0.00000 -0.00402 D96 3.14076 0.00000 -0.00002 0.00000 -0.00002 3.14074 D97 -0.00002 0.00000 0.00000 0.00001 0.00001 -0.00001 D98 -3.13507 0.00000 -0.00001 0.00000 0.00000 -3.13507 D99 3.13838 0.00000 0.00002 0.00001 0.00002 3.13841 D100 0.00333 0.00000 0.00001 0.00000 0.00002 0.00335 D101 -3.10963 0.00000 -0.00003 0.00000 -0.00003 -3.10965 D102 0.02724 0.00000 -0.00005 0.00000 -0.00004 0.02720 D103 0.00175 0.00000 0.00000 0.00000 0.00001 0.00176 D104 3.13862 0.00000 -0.00002 0.00001 -0.00001 3.13861 D105 -0.02211 0.00000 -0.00003 0.00000 -0.00003 -0.02215 D106 3.10870 0.00000 0.00002 0.00000 0.00002 3.10872 D107 -3.13273 0.00000 -0.00006 -0.00001 -0.00007 -3.13280 D108 -0.00192 0.00000 -0.00001 -0.00001 -0.00001 -0.00194 D109 3.13916 0.00000 0.00001 0.00000 0.00002 3.13917 D110 -0.00042 0.00000 -0.00001 0.00000 -0.00001 -0.00043 D111 0.00232 0.00000 0.00003 0.00000 0.00003 0.00235 D112 -3.13726 0.00000 0.00001 0.00000 0.00001 -3.13725 D113 -3.14041 0.00000 -0.00001 0.00000 -0.00001 -3.14043 D114 0.00065 0.00000 -0.00002 0.00000 -0.00003 0.00062 D115 -0.00084 0.00000 0.00001 0.00000 0.00001 -0.00083 D116 3.14022 0.00000 0.00000 0.00000 0.00000 3.14022 D117 0.00070 0.00000 -0.00002 0.00000 -0.00002 0.00069 D118 3.14116 0.00000 0.00000 0.00000 0.00000 3.14116 D119 -3.14036 0.00000 0.00000 0.00000 0.00000 -3.14035 D120 0.00010 0.00000 0.00002 0.00000 0.00002 0.00012 D121 3.13169 0.00000 0.00007 0.00001 0.00007 3.13177 D122 0.00070 0.00000 0.00001 0.00000 0.00002 0.00071 D123 -0.00878 0.00000 0.00005 0.00000 0.00005 -0.00873 D124 -3.13978 0.00000 0.00000 0.00000 0.00000 -3.13978 Item Value Threshold Converged? Maximum Force 0.000011 0.000002 NO RMS Force 0.000003 0.000001 NO Maximum Displacement 0.001161 0.000006 NO RMS Displacement 0.000252 0.000004 NO Predicted change in Energy=-7.707871D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992865 7.927821 6.677298 2 9 0 -2.007020 10.812322 2.835622 3 9 0 2.412052 9.469399 -0.000102 4 8 0 1.073004 8.393479 4.471244 5 7 0 1.117218 11.169761 5.084417 6 7 0 2.151737 10.906652 5.914728 7 7 0 2.699591 12.550943 4.462332 8 7 0 -0.511384 7.358177 6.486235 9 7 0 3.789771 4.281734 11.978544 10 6 0 3.071466 11.759440 5.503153 11 6 0 1.464017 12.145366 4.227248 12 6 0 -0.104903 10.396178 5.145300 13 6 0 -0.064477 9.169046 4.193439 14 6 0 -1.365181 8.319453 4.372175 15 6 0 -1.373726 7.104232 3.433573 16 6 0 -1.499370 7.859345 5.800382 17 6 0 -2.209233 7.235767 8.040585 18 6 0 -0.890936 7.007130 7.765351 19 6 0 2.997831 4.744119 11.268400 20 6 0 0.109686 6.428961 8.681403 21 6 0 -0.108388 6.398414 10.064228 22 6 0 0.832824 5.843533 10.916354 23 6 0 2.017499 5.316083 10.389602 24 6 0 2.251264 5.348858 9.010515 25 6 0 1.300590 5.902565 8.167332 26 6 0 0.062467 9.652381 2.751353 27 6 0 1.187995 9.325446 1.997142 28 6 0 1.313272 9.799644 0.701565 29 6 0 0.352951 10.600214 0.105784 30 6 0 -0.775593 10.932533 0.846830 31 6 0 -0.899261 10.457725 2.141272 32 1 0 4.042539 11.816799 5.974252 33 1 0 0.794542 12.524741 3.468758 34 1 0 0.904691 7.946561 5.320440 35 1 0 -2.219787 8.957031 4.135843 36 1 0 -2.757744 7.022193 8.945816 37 1 0 -1.011553 6.825544 10.485856 38 1 0 0.658240 5.825356 11.985908 39 1 0 3.169973 4.940354 8.605405 40 1 0 1.475407 5.924254 7.098179 41 1 0 1.961308 8.705438 2.430165 42 1 0 0.485455 10.953730 -0.909453 43 1 0 -1.558923 11.555793 0.432505 44 1 0 -0.946246 11.045184 4.900683 45 1 0 -0.210295 10.061489 6.177609 46 1 0 -0.494539 6.482335 3.614707 47 1 0 -2.270320 6.502861 3.599992 48 1 0 -1.365012 7.426623 2.389994 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.904153 0.000000 3 F 8.727959 5.419683 0.000000 4 O 4.649172 4.244126 4.789946 0.000000 5 N 5.471766 3.865968 5.515447 2.843532 0.000000 6 N 5.993486 5.175428 6.092510 3.092466 1.352358 7 N 7.660508 5.274579 5.430645 4.464344 2.190561 8 N 2.553184 5.243570 7.421341 2.764476 4.375570 9 N 9.348866 12.642958 13.126230 8.980357 10.105268 10 C 7.268839 5.814101 5.997077 4.048256 2.083781 11 C 6.607135 3.970105 5.092157 3.780090 1.344178 12 C 4.096355 3.020900 5.802512 2.419219 1.447660 13 C 4.035549 2.884007 4.879466 1.404472 2.488595 14 C 2.848916 2.997890 5.891238 2.441320 3.846277 15 C 3.717750 3.809007 5.631719 2.953880 5.045653 16 C 1.733262 4.215161 7.178935 2.944319 4.279953 17 C 1.718012 6.318566 9.539289 4.985336 5.939740 18 C 2.539613 6.326718 8.790606 4.078010 5.342994 19 C 8.191618 11.531842 12.233174 7.951360 9.114122 20 C 3.986080 7.607066 9.482282 4.744760 6.035612 21 C 4.704316 8.679870 10.820088 6.054539 7.004740 22 C 6.078630 9.902111 11.610766 6.935370 7.903232 23 C 6.760630 10.171922 11.196055 6.737165 7.951165 24 C 6.292522 9.279640 9.909386 5.591333 7.112188 25 C 4.975501 7.967003 8.981349 4.462905 6.105845 26 C 5.265188 2.373887 3.622781 2.358823 2.976261 27 C 6.429371 3.622425 2.346917 2.646312 3.596912 28 C 7.599732 4.074807 1.344885 4.030572 4.596199 29 C 7.843530 3.614757 2.351563 4.944228 5.069051 30 C 6.923796 2.342254 3.608204 4.795881 4.647166 31 C 5.599922 1.354618 4.065349 3.685066 3.638033 32 H 8.069407 6.888914 6.622815 4.774546 3.125375 33 H 6.765416 3.343948 4.897391 4.260263 2.133177 34 H 4.127027 4.781732 5.735794 0.974268 3.238810 35 H 2.848845 2.275511 6.230770 3.357463 4.114799 36 H 2.453898 7.229325 10.618148 6.047880 6.864988 37 H 4.432350 8.683976 11.343120 6.555865 7.251168 38 H 6.777334 10.756448 12.649875 7.952199 8.740933 39 H 7.114992 9.724796 9.754047 5.780366 7.444237 40 H 4.914964 7.361379 7.989428 3.627643 5.630176 41 H 6.571655 4.511206 2.587084 2.247755 3.718928 42 H 8.877704 4.500890 2.596523 5.987654 6.030943 43 H 7.363139 2.555095 4.506532 5.765300 5.380617 44 H 4.130734 2.333226 6.146459 3.360554 2.075370 45 H 3.541881 3.867925 6.737313 2.709390 2.045881 46 H 4.208388 4.652242 5.517034 2.615974 5.170084 47 H 3.467332 4.384637 6.609512 3.938443 5.954737 48 H 4.613251 3.474725 4.914439 3.348184 5.237601 6 7 8 9 10 6 N 0.000000 7 N 2.261259 0.000000 8 N 4.473310 6.432057 0.000000 9 N 9.129214 11.227722 7.624296 0.000000 10 C 1.320054 1.359440 5.759720 9.917798 0.000000 11 C 2.203398 1.321514 5.649992 11.283990 2.088244 12 C 2.438243 3.602034 3.345562 9.962336 3.475034 13 C 3.300563 4.376026 2.955653 9.967392 4.273129 14 C 4.630527 5.868220 2.474322 10.036610 5.726819 15 C 5.748340 6.878729 3.182274 10.375197 6.761202 16 C 4.757072 6.436827 1.302951 8.885043 6.015947 17 C 6.083808 8.071651 2.305142 7.760276 7.401889 18 C 5.280997 7.384828 1.379649 6.862054 6.588066 19 C 8.206978 10.361371 6.482051 1.159859 9.080651 20 C 5.645721 7.873171 2.463317 5.387462 6.876584 21 C 6.530752 8.781776 3.726337 4.831209 7.723695 22 C 7.238160 9.493607 4.871036 3.508703 8.325396 23 C 7.162190 9.377684 5.079534 2.595296 8.155064 24 C 6.362615 8.529771 4.247538 3.509266 7.353222 25 C 5.553337 7.738550 2.868474 4.832023 6.673592 26 C 3.993143 4.275925 4.420636 11.308302 4.589790 27 C 4.333186 4.331965 5.187484 11.482014 4.665180 28 C 5.394957 4.861573 6.538543 12.796508 5.476065 29 C 6.088791 5.318983 7.208886 13.881547 6.153513 30 C 5.852651 5.269536 6.681969 13.747389 6.096308 31 C 4.873305 4.766615 5.351295 12.526045 5.363150 32 H 2.099296 2.151366 6.393720 9.638082 1.080837 33 H 3.231558 2.148742 6.124050 12.220270 3.147830 34 H 3.266564 5.015810 1.926277 8.129268 4.389344 35 H 5.106435 6.101072 3.316522 10.930743 6.141693 36 H 6.955539 8.969460 3.347919 7.718646 8.262755 37 H 6.896163 9.101408 4.065813 5.634873 8.114290 38 H 8.056632 10.295865 5.827861 3.491319 9.113897 39 H 6.623688 8.677981 4.887651 3.492277 7.492235 40 H 5.165488 7.235974 2.525460 5.645539 6.256269 41 H 4.125989 4.411652 4.937714 10.681009 4.472430 42 H 7.024825 6.025742 8.283592 14.884035 6.961188 43 H 6.651703 5.946829 7.440764 14.657130 6.869748 44 H 3.262664 3.968827 4.036967 10.875211 4.124941 45 H 2.522421 4.196069 2.737480 9.113558 3.756046 46 H 5.645127 6.910061 3.002176 9.651514 6.643075 47 H 6.656273 7.875465 3.486520 10.576305 7.732291 48 H 6.074692 6.861067 4.184801 11.331478 6.938833 11 12 13 14 15 11 C 0.000000 12 C 2.522695 0.000000 13 C 3.346031 1.553553 0.000000 14 C 4.760565 2.549276 1.563837 0.000000 15 C 5.839156 3.921330 2.560270 1.535517 0.000000 16 C 5.443013 2.968028 2.521210 1.506479 2.487522 17 C 7.220697 4.774838 4.810206 3.917145 4.684008 18 C 6.668242 4.355245 4.256227 3.668888 4.359681 19 C 10.329998 8.891855 8.888913 8.909366 9.277131 20 C 7.372312 5.318729 5.261199 4.931393 5.495109 21 C 8.340878 6.338611 6.491879 6.137539 6.787109 22 C 9.211713 7.410194 7.553924 7.334009 7.902546 23 C 9.215207 7.603595 7.587646 7.528093 7.942557 24 C 8.348169 6.779886 6.569682 6.589181 6.879257 25 C 7.384005 5.594698 5.322136 5.229809 5.568164 26 C 3.218321 2.512415 1.526217 2.538098 3.003521 27 C 3.605761 3.567766 2.533153 3.629258 3.682328 28 C 4.237402 4.702537 3.806446 4.778960 4.684984 29 C 4.539651 5.064384 4.351024 5.133804 5.126156 30 C 4.232498 4.383416 3.849073 4.427624 4.658851 31 C 3.575544 3.107889 2.562996 3.125095 3.625062 32 H 3.131893 4.461682 5.200911 6.636379 7.615725 33 H 1.080477 2.854921 3.538893 4.813004 5.838196 34 H 4.374686 2.655292 1.924548 2.488086 3.075868 35 H 4.872808 2.750069 2.166479 1.092112 2.154499 36 H 8.144634 5.732823 5.869221 4.953817 5.683930 37 H 8.578994 6.487911 6.781112 6.303484 7.067074 38 H 10.039353 8.262489 8.510297 8.263394 8.882952 39 H 8.601787 7.243145 6.914401 7.064430 7.216329 40 H 6.851614 5.129252 4.619246 4.608364 4.789493 41 H 3.912789 3.807859 2.725412 3.871165 3.833163 42 H 5.363142 6.108963 5.433878 6.185456 6.094019 43 H 4.887314 5.066489 4.698357 5.102199 5.371881 44 H 2.733731 1.090368 2.190343 2.807923 4.226849 45 H 3.309045 1.090315 2.180516 2.761890 4.198651 46 H 6.023377 4.220509 2.781780 2.169512 1.092033 47 H 6.795336 4.715392 3.510907 2.171532 1.092348 48 H 5.800470 4.242387 2.824862 2.173980 1.092277 16 17 18 19 20 16 C 0.000000 17 C 2.431309 0.000000 18 C 2.226559 1.365993 0.000000 19 C 7.734899 6.613670 5.702199 0.000000 20 C 3.596573 2.537513 1.474678 4.227603 0.000000 21 C 4.716941 3.034773 2.503548 3.719586 1.400248 22 C 5.972922 4.411630 3.775463 2.453550 2.420880 23 C 6.316446 5.202724 4.266770 1.435437 2.792166 24 C 5.538480 4.939355 3.764800 2.453796 2.421011 25 C 4.155865 3.756641 2.486853 3.720114 1.399862 26 C 3.866638 6.243126 5.748609 10.259020 6.749678 27 C 4.882214 7.240934 6.555058 10.498585 7.364219 28 C 6.137886 8.534794 7.909092 11.834444 8.745738 29 C 6.585735 8.991404 8.551402 12.879955 9.539379 30 C 5.874182 8.214104 7.955377 12.694263 9.080000 31 C 4.527781 6.848280 6.598253 11.451510 7.747401 32 H 6.812080 8.021237 7.118998 8.896192 7.198944 33 H 5.697756 7.609041 7.193440 11.235078 8.049796 34 H 2.453051 4.195347 3.175594 7.072136 3.772428 35 H 2.120049 4.267302 4.329121 9.790073 5.699096 36 H 3.489712 1.079779 2.208777 6.611404 2.940067 37 H 4.822902 2.753557 2.729225 4.584743 2.161136 38 H 6.859528 5.077129 4.648616 2.675366 3.403675 39 H 6.179921 5.875696 4.633382 2.675759 3.403980 40 H 3.778644 4.023030 2.686507 4.593608 2.150935 41 H 4.904133 7.143539 6.283610 9.740679 6.905709 42 H 7.650924 10.059213 9.629244 13.898612 10.611279 43 H 6.517774 8.773164 8.654893 13.586005 9.854592 44 H 3.356333 5.095662 4.951289 9.788104 6.059566 45 H 2.579428 3.930793 3.509032 8.030109 4.423418 46 H 2.771826 4.805854 4.202427 8.590521 5.102876 47 H 2.697430 4.501082 4.416696 9.468425 5.611651 48 H 3.440356 5.716495 5.412503 10.249698 6.538493 21 22 23 24 25 21 C 0.000000 22 C 1.385601 0.000000 23 C 2.407634 1.399688 0.000000 24 C 2.789236 2.426705 1.399143 0.000000 25 C 2.414394 2.789159 2.407571 1.386121 0.000000 26 C 8.005975 9.042567 8.998249 7.904952 6.702753 27 C 8.679056 9.581347 9.337904 8.132109 7.056915 28 C 10.062253 10.964651 10.698425 9.472485 8.421702 29 C 10.818436 11.820521 11.681167 10.510688 9.378405 30 C 10.293873 11.396501 11.419735 10.343357 9.121450 31 C 8.937378 10.064440 10.147853 9.122107 7.867797 32 H 7.957198 8.390862 8.115135 7.366262 6.877939 33 H 9.046955 10.005333 10.067693 9.182941 8.135471 34 H 5.091819 5.978474 5.818433 4.709350 3.526961 35 H 6.793400 8.061491 8.385738 7.534696 6.162445 36 H 2.942623 4.261975 5.272407 5.281515 4.281317 37 H 1.084398 2.133401 3.385690 3.873398 3.401977 38 H 2.146850 1.083862 2.157577 3.408481 3.872996 39 H 3.873210 3.408590 2.157018 1.083981 2.147638 40 H 3.395686 3.872711 3.390752 2.142443 1.083568 41 H 8.239230 9.026593 8.651214 7.392679 6.419325 42 H 11.896438 12.887377 12.720018 11.529893 10.419537 43 H 11.021466 12.176266 12.282856 11.252814 9.998168 44 H 6.996904 8.149267 8.469628 7.717701 6.493519 45 H 5.341752 6.429227 6.724792 6.024411 4.851641 46 H 6.461616 7.448759 7.319131 6.159460 4.927983 47 H 6.816979 7.974545 8.117428 7.144943 5.828581 48 H 7.844118 8.946255 8.938092 7.824696 6.542616 26 27 28 29 30 26 C 0.000000 27 C 1.393748 0.000000 28 C 2.405791 1.385308 0.000000 29 C 2.825208 2.428902 1.384948 0.000000 30 C 2.443018 2.785968 2.380734 1.390395 0.000000 31 C 1.394882 2.378963 2.720501 2.394065 1.384310 32 H 5.559925 5.492966 6.270490 7.037902 7.091317 33 H 3.049763 3.543437 3.918238 3.899795 3.446005 34 H 3.196775 3.609140 4.993482 5.876982 5.634941 35 H 2.758443 4.040142 4.998676 5.055730 4.099501 36 H 7.296770 8.316123 9.604951 10.031193 9.209411 37 H 8.304642 9.118432 10.487251 11.129057 10.480165 38 H 10.013894 10.597487 11.981671 12.807413 12.337673 39 H 8.132018 8.174742 9.462067 10.593072 10.567363 40 H 5.898325 6.137695 7.480749 8.486348 8.320410 41 H 2.146034 1.081634 2.145996 3.402901 3.867496 42 H 3.908188 3.404874 2.147690 1.083161 2.162227 43 H 3.410123 3.868862 3.377270 2.162208 1.083386 44 H 2.752639 3.992873 4.928426 4.987682 4.059006 45 H 3.461358 4.469147 5.690068 6.121644 5.430974 46 H 3.332391 3.678412 4.770651 5.476103 5.248275 47 H 4.010182 4.743001 5.666727 5.989937 5.425505 48 H 2.668759 3.205886 3.956669 4.270912 3.875587 31 32 33 34 35 31 C 0.000000 32 H 6.400016 0.000000 33 H 2.983913 4.162712 0.000000 34 H 4.434782 5.025167 4.939695 0.000000 35 H 2.823860 7.125641 4.718022 3.490942 0.000000 36 H 7.845933 8.835287 8.537853 5.235574 5.212374 37 H 9.101508 8.414931 9.218595 5.622295 6.806302 38 H 10.990974 9.137335 10.837074 6.999194 8.928267 39 H 9.422582 7.414164 9.463125 4.995976 8.072186 40 H 7.124769 6.524988 7.563247 2.752418 5.623845 41 H 3.367020 5.154866 4.126390 3.169546 4.522631 42 H 3.386795 7.796354 4.661796 6.930396 6.063015 43 H 2.135601 7.883874 3.961879 6.556512 4.572201 44 H 2.821642 5.161000 2.696264 3.633679 2.562669 45 H 4.113841 4.605331 3.796733 2.539853 3.070292 46 H 4.258936 7.389793 6.180105 2.647891 3.061402 47 H 4.432677 8.586457 6.758227 3.889075 2.512496 48 H 3.076747 7.833401 5.640764 3.742913 2.474020 36 37 38 39 40 36 H 0.000000 37 H 2.336573 0.000000 38 H 4.726893 2.457385 0.000000 39 H 6.291880 4.957338 4.303468 0.000000 40 H 4.747505 4.298099 4.956555 2.472113 0.000000 41 H 8.219274 8.790112 10.065042 7.332824 5.455405 42 H 11.095119 12.212127 13.878776 11.571510 9.507776 43 H 9.719423 11.124062 13.085673 11.529214 9.238648 44 H 5.985740 7.000271 8.945467 8.242400 6.075962 45 H 4.836299 5.447417 7.241237 6.598971 4.561333 46 H 5.816724 6.899116 8.475702 6.380706 4.040634 47 H 5.393062 7.007406 8.908370 7.555949 5.157768 48 H 6.714319 8.125837 9.936759 8.085725 5.700184 41 42 43 44 45 41 H 0.000000 42 H 4.287891 0.000000 43 H 4.950474 2.518494 0.000000 44 H 4.475683 5.984632 4.538801 0.000000 45 H 4.538510 7.176811 6.087525 1.771953 0.000000 46 H 3.518026 6.435976 6.082705 4.762076 4.411304 47 H 4.911875 6.909387 6.005929 4.906900 4.853003 48 H 3.563900 5.172143 4.573775 4.424128 4.756250 46 47 48 46 H 0.000000 47 H 1.775961 0.000000 48 H 1.774634 1.771162 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2319120 0.0729724 0.0655470 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.4743164698 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4318602910 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-13308.chk" B after Tr= 0.000010 -0.000067 0.000078 Rot= 1.000000 0.000002 -0.000001 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 6.44D-15 for 3640. Iteration 1 A*A^-1 deviation from orthogonality is 2.43D-15 for 3656 3549. Iteration 1 A^-1*A deviation from unit magnitude is 6.00D-15 for 3640. Iteration 1 A^-1*A deviation from orthogonality is 1.92D-15 for 3666 3478. Error on total polarization charges = 0.01037 SCF Done: E(RwB97XD) = -1794.99735037 A.U. after 5 cycles NFock= 5 Conv=0.71D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000364 0.000001834 0.000001357 2 9 0.000000311 0.000001969 0.000001460 3 9 -0.000002209 -0.000000267 -0.000000276 4 8 -0.000001386 -0.000000408 -0.000000422 5 7 0.000002740 -0.000001375 -0.000000043 6 7 0.000001006 -0.000002120 -0.000000383 7 7 0.000002304 -0.000002283 -0.000001279 8 7 0.000000645 0.000000224 0.000000754 9 7 -0.000000448 -0.000002946 -0.000002184 10 6 0.000000830 -0.000000904 -0.000000612 11 6 0.000002245 0.000001199 0.000000859 12 6 0.000001047 0.000000546 0.000000757 13 6 0.000001087 0.000000040 0.000000600 14 6 -0.000000686 0.000001265 0.000000947 15 6 -0.000001305 0.000001425 0.000000555 16 6 -0.000000626 0.000000570 0.000000415 17 6 -0.000000048 0.000000989 0.000000941 18 6 -0.000000064 0.000001072 -0.000000351 19 6 0.000000573 -0.000002827 -0.000001206 20 6 0.000000094 -0.000000386 -0.000000244 21 6 0.000000475 -0.000000501 0.000000231 22 6 0.000000031 -0.000000704 -0.000000700 23 6 -0.000000094 -0.000001723 -0.000001325 24 6 -0.000000684 -0.000001701 -0.000001540 25 6 -0.000000586 -0.000000957 -0.000000664 26 6 -0.000000496 0.000000948 0.000000579 27 6 -0.000000924 0.000000071 0.000000054 28 6 -0.000000112 -0.000000461 -0.000001058 29 6 -0.000001055 0.000000965 0.000000614 30 6 -0.000000394 0.000001327 0.000000881 31 6 0.000000157 0.000000769 0.000000564 32 1 0.000002186 -0.000002512 -0.000001073 33 1 0.000001603 -0.000000177 0.000000137 34 1 -0.000000624 -0.000000173 -0.000000723 35 1 -0.000000361 0.000001939 0.000000850 36 1 0.000000327 0.000001512 0.000001046 37 1 0.000000935 0.000000256 0.000000322 38 1 0.000000786 -0.000001085 -0.000000389 39 1 -0.000001002 -0.000002327 -0.000001738 40 1 -0.000000998 -0.000000954 -0.000000925 41 1 -0.000001016 -0.000000553 -0.000000663 42 1 -0.000000960 0.000000805 0.000000195 43 1 -0.000000020 0.000001861 0.000001114 44 1 0.000001306 0.000001099 0.000000783 45 1 0.000001262 0.000000112 0.000000408 46 1 -0.000002173 0.000000961 0.000000194 47 1 -0.000002088 0.000001950 0.000000815 48 1 -0.000001954 0.000001636 0.000000366 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002946 RMS 0.000001153 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000001112 RMS 0.000000252 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 43 42 45 44 46 47 48 49 50 51 52 53 54 55 56 57 DE= -7.35D-09 DEPred=-7.71D-09 R= 9.54D-01 Trust test= 9.54D-01 RLast= 1.04D-03 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 -1 0 1 -1 0 0 0 0 0 -1 0 0 -1 ITU= -1 0 -1 -1 0 -1 -1 0 0 -1 0 -1 0 0 0 -1 0 0 0 -1 ITU= 0 0 0 0 0 0 -1 0 1 -1 1 1 1 0 -1 0 0 Eigenvalues --- 0.00108 0.00243 0.00293 0.00340 0.00482 Eigenvalues --- 0.00765 0.00844 0.00924 0.01465 0.01661 Eigenvalues --- 0.01805 0.01942 0.02002 0.02081 0.02093 Eigenvalues --- 0.02149 0.02161 0.02185 0.02195 0.02210 Eigenvalues --- 0.02217 0.02230 0.02243 0.02246 0.02274 Eigenvalues --- 0.02285 0.02305 0.02331 0.02404 0.02439 Eigenvalues --- 0.02606 0.03028 0.03195 0.04394 0.04609 Eigenvalues --- 0.04676 0.05132 0.05250 0.05503 0.05558 Eigenvalues --- 0.05635 0.05976 0.06488 0.06893 0.07372 Eigenvalues --- 0.07489 0.08412 0.09058 0.09440 0.12775 Eigenvalues --- 0.13904 0.15149 0.15440 0.15615 0.15796 Eigenvalues --- 0.15909 0.15979 0.16000 0.16001 0.16009 Eigenvalues --- 0.16032 0.16072 0.16244 0.17284 0.17706 Eigenvalues --- 0.19561 0.19683 0.20531 0.21140 0.21955 Eigenvalues --- 0.22023 0.22731 0.22959 0.23178 0.23703 Eigenvalues --- 0.23925 0.24342 0.24625 0.24848 0.24924 Eigenvalues --- 0.25183 0.25699 0.25749 0.26515 0.28133 Eigenvalues --- 0.28775 0.29253 0.29958 0.30288 0.30778 Eigenvalues --- 0.32446 0.33236 0.33918 0.34436 0.34572 Eigenvalues --- 0.34662 0.34818 0.35068 0.35331 0.35502 Eigenvalues --- 0.35514 0.35558 0.35601 0.35625 0.35746 Eigenvalues --- 0.36006 0.36114 0.36250 0.37355 0.38000 Eigenvalues --- 0.39001 0.39595 0.39950 0.42038 0.42622 Eigenvalues --- 0.43266 0.43773 0.44961 0.45162 0.45908 Eigenvalues --- 0.46408 0.46973 0.47182 0.47333 0.48116 Eigenvalues --- 0.48459 0.49243 0.49753 0.51387 0.51546 Eigenvalues --- 0.53314 0.53655 0.54062 0.56252 0.59628 Eigenvalues --- 0.62994 0.67216 1.28352 En-DIIS/RFO-DIIS IScMMF= 0 using points: 57 56 55 54 53 RFO step: Lambda=-3.45758842D-11. DidBck=T Rises=F RFO-DIIS coefs: 0.33033 0.01571 0.52763 0.00487 0.12146 Iteration 1 RMS(Cart)= 0.00004702 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27539 0.00000 0.00000 0.00000 0.00000 3.27539 R2 3.24657 0.00000 0.00000 0.00000 0.00000 3.24657 R3 2.55986 0.00000 0.00000 0.00000 0.00000 2.55986 R4 2.54147 0.00000 0.00000 0.00000 0.00000 2.54146 R5 2.65407 0.00000 0.00000 0.00000 0.00000 2.65406 R6 1.84110 0.00000 0.00000 0.00000 0.00000 1.84110 R7 2.55559 0.00000 0.00000 0.00000 0.00000 2.55558 R8 2.54013 0.00000 0.00000 0.00000 0.00000 2.54013 R9 2.73568 0.00000 0.00000 0.00000 0.00000 2.73568 R10 2.49454 0.00000 0.00000 0.00000 0.00000 2.49454 R11 2.56897 0.00000 0.00000 0.00000 0.00000 2.56897 R12 2.49730 0.00000 0.00000 0.00000 0.00000 2.49730 R13 2.46222 0.00000 0.00000 0.00000 0.00000 2.46222 R14 2.60716 0.00000 0.00000 0.00000 0.00000 2.60716 R15 2.19182 0.00000 0.00000 0.00000 0.00000 2.19181 R16 2.04249 0.00000 0.00000 0.00000 0.00000 2.04249 R17 2.04181 0.00000 0.00000 0.00000 0.00000 2.04181 R18 2.93579 0.00000 0.00000 0.00000 0.00000 2.93579 R19 2.06050 0.00000 0.00000 0.00000 0.00000 2.06050 R20 2.06040 0.00000 0.00000 0.00000 0.00000 2.06040 R21 2.95522 0.00000 0.00000 0.00000 0.00000 2.95522 R22 2.88413 0.00000 0.00000 0.00000 0.00000 2.88413 R23 2.90171 0.00000 0.00000 0.00000 0.00000 2.90171 R24 2.84683 0.00000 0.00000 0.00000 0.00000 2.84683 R25 2.06379 0.00000 0.00000 0.00000 0.00000 2.06379 R26 2.06364 0.00000 0.00000 0.00000 0.00000 2.06364 R27 2.06424 0.00000 0.00000 0.00000 0.00000 2.06424 R28 2.06410 0.00000 0.00000 0.00000 0.00000 2.06410 R29 2.58135 0.00000 0.00000 0.00000 0.00000 2.58135 R30 2.04049 0.00000 0.00000 0.00000 0.00000 2.04049 R31 2.78674 0.00000 0.00000 0.00000 0.00000 2.78674 R32 2.71258 0.00000 0.00000 0.00000 0.00000 2.71258 R33 2.64609 0.00000 0.00000 0.00000 0.00000 2.64609 R34 2.64535 0.00000 0.00000 0.00000 0.00000 2.64535 R35 2.61841 0.00000 0.00000 0.00000 0.00000 2.61841 R36 2.04921 0.00000 0.00000 0.00000 0.00000 2.04922 R37 2.64503 0.00000 0.00000 0.00000 0.00000 2.64503 R38 2.04820 0.00000 0.00000 0.00000 0.00000 2.04820 R39 2.64400 0.00000 0.00000 0.00000 0.00000 2.64400 R40 2.61939 0.00000 0.00000 0.00000 0.00000 2.61939 R41 2.04843 0.00000 0.00000 0.00000 0.00000 2.04843 R42 2.04765 0.00000 0.00000 0.00000 0.00000 2.04765 R43 2.63380 0.00000 0.00000 0.00000 0.00000 2.63380 R44 2.63595 0.00000 0.00000 0.00000 0.00000 2.63595 R45 2.61785 0.00000 0.00000 0.00000 0.00000 2.61785 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61717 0.00000 0.00000 0.00000 0.00000 2.61717 R48 2.62747 0.00000 0.00000 0.00000 0.00000 2.62746 R49 2.04688 0.00000 0.00000 0.00000 0.00000 2.04688 R50 2.61597 0.00000 0.00000 0.00000 0.00000 2.61597 R51 2.04730 0.00000 0.00000 0.00000 0.00000 2.04730 A1 1.56332 0.00000 0.00000 0.00000 0.00000 1.56333 A2 1.86064 0.00000 0.00000 0.00000 0.00000 1.86064 A3 1.91279 0.00000 0.00000 0.00000 0.00000 1.91279 A4 2.11298 0.00000 0.00000 0.00000 0.00000 2.11298 A5 2.25553 0.00000 0.00000 0.00000 0.00000 2.25553 A6 1.78838 0.00000 0.00000 0.00000 0.00000 1.78838 A7 1.78572 0.00000 0.00000 0.00000 0.00000 1.78572 A8 1.95767 0.00000 0.00000 0.00000 0.00000 1.95767 A9 2.00893 0.00000 0.00000 0.00000 0.00000 2.00893 A10 2.12277 0.00000 0.00000 0.00000 0.00000 2.12277 A11 2.15146 0.00000 0.00000 0.00000 0.00000 2.15146 A12 1.92894 0.00000 0.00000 0.00000 0.00000 1.92894 A13 2.14437 0.00000 0.00000 0.00000 0.00000 2.14437 A14 2.20985 0.00000 0.00000 0.00000 0.00000 2.20985 A15 1.95450 0.00000 -0.00001 0.00000 -0.00001 1.95449 A16 1.90064 0.00000 0.00000 0.00000 0.00000 1.90065 A17 1.86028 0.00000 0.00000 0.00000 0.00000 1.86028 A18 1.93134 0.00000 0.00000 0.00000 0.00000 1.93134 A19 1.91787 0.00000 0.00000 0.00000 0.00000 1.91787 A20 1.89709 0.00000 0.00000 0.00000 0.00000 1.89709 A21 1.91354 0.00000 0.00000 0.00000 0.00000 1.91354 A22 1.92945 0.00000 0.00000 0.00000 0.00000 1.92945 A23 1.86964 0.00000 0.00000 0.00000 0.00000 1.86964 A24 1.91501 0.00000 0.00000 0.00000 0.00000 1.91501 A25 1.90810 0.00000 -0.00001 0.00000 0.00000 1.90809 A26 1.92754 0.00000 0.00000 0.00000 0.00000 1.92754 A27 1.94412 0.00000 0.00000 0.00000 0.00000 1.94412 A28 1.92663 0.00000 0.00000 0.00000 0.00000 1.92663 A29 1.88489 0.00000 0.00000 0.00000 0.00000 1.88490 A30 1.91484 0.00000 0.00000 0.00000 0.00000 1.91484 A31 1.90223 0.00000 0.00000 0.00000 0.00000 1.90223 A32 1.88994 0.00000 0.00000 0.00000 0.00000 1.88995 A33 1.92285 0.00000 0.00000 0.00000 0.00000 1.92285 A34 1.92531 0.00000 0.00000 0.00000 0.00000 1.92531 A35 1.92877 0.00000 0.00000 0.00000 0.00000 1.92877 A36 1.89867 0.00000 0.00000 0.00000 0.00000 1.89867 A37 1.89667 0.00000 0.00000 0.00000 0.00000 1.89667 A38 1.89083 0.00000 0.00000 0.00000 0.00000 1.89083 A39 1.98477 0.00000 0.00000 0.00000 0.00000 1.98477 A40 2.14639 0.00000 0.00000 0.00000 0.00000 2.14639 A41 2.15193 0.00000 0.00000 0.00000 0.00000 2.15193 A42 1.92595 0.00000 0.00000 0.00000 0.00000 1.92595 A43 2.10973 0.00000 0.00000 0.00000 0.00000 2.10973 A44 2.24729 0.00000 0.00000 0.00000 0.00000 2.24729 A45 1.99294 0.00000 0.00000 0.00000 0.00000 1.99295 A46 2.08175 0.00000 0.00000 0.00000 0.00000 2.08175 A47 2.20844 0.00000 0.00000 0.00000 0.00000 2.20844 A48 2.11336 0.00000 0.00000 0.00000 0.00000 2.11336 A49 2.09043 0.00000 0.00000 0.00000 0.00000 2.09043 A50 2.07939 0.00000 0.00000 0.00000 0.00000 2.07939 A51 2.10631 0.00000 0.00000 0.00000 0.00000 2.10631 A52 2.10029 0.00000 0.00000 0.00000 0.00000 2.10029 A53 2.07645 0.00000 0.00000 0.00000 0.00000 2.07645 A54 2.08794 0.00000 0.00000 0.00000 0.00000 2.08794 A55 2.09921 0.00000 0.00000 0.00000 0.00000 2.09921 A56 2.09599 0.00000 0.00000 0.00000 0.00000 2.09599 A57 2.09185 0.00000 0.00000 0.00000 0.00000 2.09185 A58 2.09286 0.00000 0.00000 0.00000 0.00000 2.09286 A59 2.09847 0.00000 0.00000 0.00000 0.00000 2.09847 A60 2.08788 0.00000 0.00000 0.00000 0.00000 2.08788 A61 2.09572 0.00000 0.00000 0.00000 0.00000 2.09572 A62 2.09958 0.00000 0.00000 0.00000 0.00000 2.09958 A63 2.10633 0.00000 0.00000 0.00000 0.00000 2.10633 A64 2.08526 0.00000 0.00000 0.00000 0.00000 2.08526 A65 2.09157 0.00000 0.00000 0.00000 0.00000 2.09157 A66 2.09924 0.00000 0.00000 0.00000 0.00000 2.09924 A67 2.13976 0.00000 0.00000 0.00000 0.00000 2.13976 A68 2.04377 0.00000 0.00000 0.00000 0.00000 2.04377 A69 2.09303 0.00000 0.00000 0.00000 0.00000 2.09304 A70 2.08884 0.00000 0.00000 0.00000 0.00000 2.08884 A71 2.10130 0.00000 0.00000 0.00000 0.00000 2.10130 A72 2.06890 0.00000 0.00000 0.00000 0.00000 2.06891 A73 2.07603 0.00000 0.00000 0.00000 0.00000 2.07603 A74 2.13824 0.00000 0.00000 0.00000 0.00000 2.13824 A75 2.06201 0.00000 0.00000 0.00000 0.00000 2.06201 A76 2.10255 0.00000 0.00000 0.00000 0.00000 2.10255 A77 2.11863 0.00000 0.00000 0.00000 0.00000 2.11863 A78 2.08163 0.00000 0.00000 0.00000 0.00000 2.08163 A79 2.11828 0.00000 0.00000 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D69 -0.01465 0.00000 0.00000 0.00000 0.00000 -0.01466 D70 3.13764 0.00000 0.00000 0.00000 0.00000 3.13764 D71 3.10445 0.00000 0.00000 0.00000 0.00000 3.10444 D72 -0.02645 0.00000 0.00000 0.00000 0.00000 -0.02644 D73 2.83202 0.00000 -0.00004 0.00000 -0.00005 2.83197 D74 -0.30735 0.00000 -0.00004 0.00000 -0.00005 -0.30740 D75 -0.32076 0.00000 -0.00005 -0.00001 -0.00005 -0.32081 D76 2.82305 0.00000 -0.00005 -0.00001 -0.00005 2.82299 D77 3.13259 0.00000 0.00000 0.00000 0.00000 3.13259 D78 -0.02754 0.00000 0.00000 0.00000 0.00000 -0.02754 D79 -0.01121 0.00000 0.00000 0.00000 0.00000 -0.01121 D80 3.11185 0.00000 0.00000 0.00000 0.00000 3.11185 D81 -3.13623 0.00000 0.00000 0.00000 0.00000 -3.13623 D82 -0.00115 0.00000 0.00000 0.00000 0.00000 -0.00114 D83 0.00753 0.00000 0.00000 0.00000 0.00000 0.00754 D84 -3.14057 0.00000 0.00000 0.00000 0.00000 -3.14057 D85 0.00728 0.00000 0.00000 0.00000 0.00000 0.00728 D86 3.13921 0.00000 0.00000 0.00000 0.00000 3.13921 D87 -3.11603 0.00000 0.00000 0.00000 0.00000 -3.11603 D88 0.01590 0.00000 0.00000 0.00000 0.00000 0.01590 D89 3.13797 0.00000 0.00000 0.00000 0.00000 3.13798 D90 0.00040 0.00000 0.00000 0.00000 0.00000 0.00040 D91 0.00603 0.00000 0.00000 0.00000 0.00000 0.00603 D92 -3.13155 0.00000 0.00000 0.00000 0.00000 -3.13155 D93 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D94 0.00317 0.00000 0.00000 0.00000 0.00000 0.00317 D95 -0.00402 0.00000 0.00000 0.00000 0.00000 -0.00402 D96 3.14074 0.00000 0.00000 0.00000 0.00000 3.14074 D97 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 D98 -3.13507 0.00000 0.00000 0.00000 0.00000 -3.13507 D99 3.13841 0.00000 0.00000 0.00000 0.00000 3.13841 D100 0.00335 0.00000 0.00000 0.00000 0.00000 0.00335 D101 -3.10965 0.00000 0.00000 0.00000 0.00000 -3.10965 D102 0.02720 0.00000 0.00000 0.00000 0.00000 0.02720 D103 0.00176 0.00000 0.00000 0.00000 0.00000 0.00176 D104 3.13861 0.00000 0.00000 0.00000 0.00000 3.13861 D105 -0.02215 0.00000 0.00000 0.00000 0.00000 -0.02215 D106 3.10872 0.00000 0.00000 0.00000 0.00000 3.10872 D107 -3.13280 0.00000 0.00000 0.00000 0.00001 -3.13280 D108 -0.00194 0.00000 0.00000 0.00000 0.00000 -0.00193 D109 3.13917 0.00000 0.00000 0.00000 0.00000 3.13917 D110 -0.00043 0.00000 0.00000 0.00000 0.00000 -0.00043 D111 0.00235 0.00000 0.00000 0.00000 0.00000 0.00235 D112 -3.13725 0.00000 0.00000 0.00000 0.00000 -3.13725 D113 -3.14043 0.00000 0.00000 0.00000 0.00000 -3.14042 D114 0.00062 0.00000 0.00000 0.00000 0.00000 0.00062 D115 -0.00083 0.00000 0.00000 0.00000 0.00000 -0.00083 D116 3.14022 0.00000 0.00000 0.00000 0.00000 3.14022 D117 0.00069 0.00000 0.00000 0.00000 0.00000 0.00069 D118 3.14116 0.00000 0.00000 0.00000 0.00000 3.14116 D119 -3.14035 0.00000 0.00000 0.00000 0.00000 -3.14035 D120 0.00012 0.00000 0.00000 0.00000 0.00000 0.00012 D121 3.13177 0.00000 0.00000 0.00000 -0.00001 3.13176 D122 0.00071 0.00000 0.00000 0.00000 0.00000 0.00071 D123 -0.00873 0.00000 0.00000 0.00000 0.00000 -0.00873 D124 -3.13978 0.00000 0.00000 0.00000 0.00000 -3.13978 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000202 0.000006 NO RMS Displacement 0.000047 0.000004 NO Predicted change in Energy=-7.805820D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992892 7.927727 6.677261 2 9 0 -2.007027 10.812329 2.835641 3 9 0 2.412048 9.469452 -0.000100 4 8 0 1.072986 8.393445 4.471221 5 7 0 1.117239 11.169712 5.084429 6 7 0 2.151749 10.906581 5.914742 7 7 0 2.699637 12.550868 4.462353 8 7 0 -0.511386 7.358181 6.486228 9 7 0 3.789794 4.281841 11.978571 10 6 0 3.071493 11.759356 5.503174 11 6 0 1.464055 12.145320 4.227269 12 6 0 -0.104896 10.396150 5.145308 13 6 0 -0.064486 9.169028 4.193433 14 6 0 -1.365197 8.319445 4.372164 15 6 0 -1.373755 7.104237 3.433544 16 6 0 -1.499383 7.859316 5.800365 17 6 0 -2.209254 7.235692 8.040553 18 6 0 -0.890944 7.007111 7.765335 19 6 0 2.997852 4.744207 11.268418 20 6 0 0.109687 6.428973 8.681396 21 6 0 -0.108381 6.398460 10.064223 22 6 0 0.832838 5.843605 10.916358 23 6 0 2.017513 5.316147 10.389611 24 6 0 2.251271 5.348888 9.010522 25 6 0 1.300590 5.902571 8.167332 26 6 0 0.062457 9.652385 2.751354 27 6 0 1.187987 9.325463 1.997139 28 6 0 1.313266 9.799683 0.701570 29 6 0 0.352945 10.600262 0.105801 30 6 0 -0.775600 10.932568 0.846852 31 6 0 -0.899269 10.457739 2.141285 32 1 0 4.042568 11.816695 5.974274 33 1 0 0.794589 12.524704 3.468775 34 1 0 0.904678 7.946535 5.320422 35 1 0 -2.219799 8.957032 4.135844 36 1 0 -2.757768 7.022088 8.945775 37 1 0 -1.011546 6.825598 10.485845 38 1 0 0.658260 5.825455 11.985913 39 1 0 3.169979 4.940378 8.605417 40 1 0 1.475401 5.924235 7.098177 41 1 0 1.961301 8.705450 2.430154 42 1 0 0.485450 10.953795 -0.909430 43 1 0 -1.558929 11.555835 0.432535 44 1 0 -0.946229 11.045171 4.900698 45 1 0 -0.210290 10.061452 6.177614 46 1 0 -0.494576 6.482327 3.614672 47 1 0 -2.270357 6.502875 3.599954 48 1 0 -1.365036 7.426642 2.389970 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.904172 0.000000 3 F 8.727969 5.419683 0.000000 4 O 4.649180 4.244125 4.789947 0.000000 5 N 5.471815 3.865981 5.515420 2.843526 0.000000 6 N 5.993525 5.175439 6.092492 3.092465 1.352357 7 N 7.660558 5.274599 5.430591 4.464330 2.190560 8 N 2.553184 5.243554 7.421346 2.764463 4.375526 9 N 9.348861 12.642926 13.126236 8.980348 10.105173 10 C 7.268881 5.814117 5.997045 4.048248 2.083780 11 C 6.607188 3.970126 5.092112 3.780081 1.344178 12 C 4.096403 3.020905 5.802500 2.419220 1.447660 13 C 4.035566 2.884008 4.879466 1.404470 2.488591 14 C 2.848913 2.997886 5.891247 2.441316 3.846275 15 C 3.717720 3.808998 5.631737 2.953874 5.045648 16 C 1.733262 4.215160 7.178943 2.944316 4.279953 17 C 1.718012 6.318570 9.539298 4.985341 5.939759 18 C 2.539611 6.326706 8.790612 4.078006 5.342968 19 C 8.191614 11.531810 12.233177 7.951348 9.114030 20 C 3.986078 7.607045 9.482286 4.744752 6.035557 21 C 4.704315 8.679833 10.820081 6.054525 7.004666 22 C 6.078628 9.902072 11.610759 6.935354 7.903145 23 C 6.760625 10.171892 11.196057 6.737154 7.951080 24 C 6.292517 9.279625 9.909400 5.591327 7.112118 25 C 4.975496 7.966993 8.981365 4.462902 6.105791 26 C 5.265202 2.373887 3.622781 2.358822 2.976254 27 C 6.429383 3.622425 2.346917 2.646312 3.596890 28 C 7.599744 4.074808 1.344884 4.030572 4.596179 29 C 7.843542 3.614757 2.351563 4.944228 5.069039 30 C 6.923809 2.342254 3.608203 4.795880 4.647164 31 C 5.599937 1.354619 4.065349 3.685064 3.638036 32 H 8.069446 6.888930 6.622785 4.774539 3.125373 33 H 6.765470 3.343970 4.897329 4.260246 2.133177 34 H 4.127035 4.781729 5.735799 0.974268 3.238788 35 H 2.848849 2.275506 6.230780 3.357461 4.114802 36 H 2.453899 7.229335 10.618158 6.047887 6.865018 37 H 4.432350 8.683929 11.343103 6.555846 7.251093 38 H 6.777333 10.756400 12.649862 7.952180 8.740837 39 H 7.114986 9.724788 9.754070 5.780366 7.444173 40 H 4.914957 7.361384 7.989456 3.627649 5.630142 41 H 6.571667 4.511206 2.587084 2.247756 3.718899 42 H 8.877716 4.500890 2.596523 5.987653 6.030931 43 H 7.363154 2.555096 4.506531 5.765299 5.380621 44 H 4.130794 2.333231 6.146441 3.360555 2.075372 45 H 3.541935 3.867927 6.737304 2.709394 2.045881 46 H 4.208351 4.652237 5.517060 2.615970 5.170079 47 H 3.467287 4.384622 6.609530 3.938440 5.954733 48 H 4.613228 3.474716 4.914455 3.348174 5.237593 6 7 8 9 10 6 N 0.000000 7 N 2.261260 0.000000 8 N 4.473257 6.432009 0.000000 9 N 9.129096 11.227590 7.624294 0.000000 10 C 1.320054 1.359440 5.759667 9.917659 0.000000 11 C 2.203398 1.321514 5.649952 11.283885 2.088243 12 C 2.438241 3.602033 3.345528 9.962273 3.475032 13 C 3.300560 4.376019 2.955638 9.967369 4.273124 14 C 4.630522 5.868216 2.474325 10.036613 5.726814 15 C 5.748334 6.878718 3.182301 10.375242 6.761193 16 C 4.757066 6.436824 1.302951 8.885042 6.015941 17 C 6.083819 8.071668 2.305143 7.760271 7.401900 18 C 5.280961 7.384796 1.379648 6.862052 6.588028 19 C 8.206863 10.361246 6.482049 1.159859 9.080517 20 C 5.645651 7.873104 2.463316 5.387460 6.876509 21 C 6.530662 8.781688 3.726330 4.831208 7.723599 22 C 7.238053 9.493497 4.871030 3.508703 8.325278 23 C 7.162083 9.377573 5.079531 2.595296 8.154943 24 C 6.362524 8.529677 4.247540 3.509267 7.353119 25 C 5.553264 7.738478 2.868479 4.832023 6.673512 26 C 3.993141 4.275914 4.420628 11.308286 4.589786 27 C 4.333173 4.331929 5.187484 11.482009 4.665159 28 C 5.394947 4.861537 6.538544 12.796505 5.476047 29 C 6.088787 5.318964 7.208883 13.881536 6.153506 30 C 5.852654 5.269537 6.681961 13.747370 6.096314 31 C 4.873310 4.766621 5.351284 12.526022 5.363157 32 H 2.099296 2.151366 6.393664 9.637920 1.080837 33 H 3.231557 2.148742 6.124014 12.220175 3.147830 34 H 3.266539 5.015779 1.926266 8.129258 4.389316 35 H 5.106433 6.101076 3.316519 10.930736 6.141693 36 H 6.955560 8.969491 3.347920 7.718638 8.262778 37 H 6.896074 9.101321 4.065802 5.634874 8.114197 38 H 8.056517 10.295745 5.827853 3.491318 9.113769 39 H 6.623602 8.677889 4.887657 3.492279 7.492134 40 H 5.165437 7.235924 2.525472 5.645540 6.256212 41 H 4.125968 4.411601 4.937717 10.681010 4.472396 42 H 7.024821 6.025722 8.283590 14.884026 6.961181 43 H 6.651711 5.946840 7.440755 14.657107 6.869761 44 H 3.262662 3.968830 4.036940 10.875148 4.124940 45 H 2.522415 4.196069 2.737439 9.113489 3.756042 46 H 5.645121 6.910047 3.002205 9.651569 6.643066 47 H 6.656268 7.875456 3.486560 10.576372 7.732284 48 H 6.074684 6.861052 4.184822 11.331519 6.938822 11 12 13 14 15 11 C 0.000000 12 C 2.522697 0.000000 13 C 3.346027 1.553554 0.000000 14 C 4.760565 2.549277 1.563837 0.000000 15 C 5.839150 3.921330 2.560269 1.535517 0.000000 16 C 5.443016 2.968033 2.521211 1.506479 2.487522 17 C 7.220719 4.774857 4.810213 3.917145 4.684001 18 C 6.668217 4.355227 4.256219 3.668889 4.359696 19 C 10.329898 8.891793 8.888891 8.909368 9.277173 20 C 7.372258 5.318690 5.261184 4.931394 5.495137 21 C 8.340803 6.338554 6.491853 6.137533 6.787135 22 C 9.211621 7.410130 7.553896 7.334003 7.902578 23 C 9.215117 7.603537 7.587624 7.528094 7.942596 24 C 8.348096 6.779842 6.569669 6.589189 6.879298 25 C 7.383950 5.594664 5.322128 5.229818 5.568201 26 C 3.218311 2.512411 1.526217 2.538100 3.003522 27 C 3.605729 3.567756 2.533153 3.629265 3.682340 28 C 4.237370 4.702528 3.806446 4.778968 4.684997 29 C 4.539632 5.064376 4.351024 5.133809 5.126164 30 C 4.232498 4.383413 3.849073 4.427625 4.658851 31 C 3.575550 3.107889 2.562996 3.125094 3.625058 32 H 3.131892 4.461680 5.200906 6.636372 7.615715 33 H 1.080477 2.854921 3.538884 4.813002 5.838186 34 H 4.374663 2.655281 1.924544 2.488089 3.075878 35 H 4.872815 2.750072 2.166480 1.092112 2.154499 36 H 8.144667 5.732851 5.869232 4.953817 5.683919 37 H 8.578917 6.487849 6.781079 6.303470 7.067091 38 H 10.039251 8.262418 8.510264 8.263386 8.882983 39 H 8.601718 7.243108 6.914394 7.064442 7.216375 40 H 6.851579 5.129236 4.619250 4.608381 4.789533 41 H 3.912746 3.807847 2.725412 3.871175 3.833180 42 H 5.363121 6.108955 5.433878 6.185462 6.094027 43 H 4.887323 5.066489 4.698357 5.102199 5.371879 44 H 2.733735 1.090368 2.190345 2.807929 4.226852 45 H 3.309046 1.090315 2.180517 2.761891 4.198653 46 H 6.023371 4.220510 2.781780 2.169511 1.092032 47 H 6.795333 4.715394 3.510906 2.171532 1.092348 48 H 5.800461 4.242384 2.824857 2.173981 1.092277 16 17 18 19 20 16 C 0.000000 17 C 2.431310 0.000000 18 C 2.226558 1.365993 0.000000 19 C 7.734898 6.613665 5.702198 0.000000 20 C 3.596572 2.537511 1.474677 4.227602 0.000000 21 C 4.716935 3.034777 2.503547 3.719586 1.400249 22 C 5.972917 4.411631 3.775462 2.453550 2.420879 23 C 6.316443 5.202720 4.266768 1.435438 2.792164 24 C 5.538481 4.939348 3.764799 2.453796 2.421010 25 C 4.155868 3.756633 2.486852 3.720113 1.399861 26 C 3.866640 6.243132 5.748605 10.259003 6.749668 27 C 4.882220 7.240942 6.555059 10.498578 7.364216 28 C 6.137893 8.534804 7.909095 11.834439 8.745737 29 C 6.585739 8.991411 8.551400 12.879943 9.539374 30 C 5.874183 8.214109 7.955371 12.694243 9.079988 31 C 4.527781 6.848285 6.598245 11.451487 7.747387 32 H 6.812071 8.021245 7.118956 8.896037 7.198862 33 H 5.697759 7.609065 7.193419 11.234987 8.049748 34 H 2.453051 4.195352 3.175590 7.072125 3.772420 35 H 2.120049 4.267303 4.329117 9.790066 5.699090 36 H 3.489712 1.079779 2.208777 6.611398 2.940065 37 H 4.822892 2.753568 2.729224 4.584745 2.161136 38 H 6.859521 5.077133 4.648615 2.675366 3.403675 39 H 6.179924 5.875686 4.633381 2.675760 3.403980 40 H 3.778650 4.023019 2.686505 4.593608 2.150935 41 H 4.904141 7.143549 6.283615 9.740678 6.905712 42 H 7.650928 10.059220 9.629243 13.898602 10.611275 43 H 6.517776 8.773169 8.654886 13.585982 9.854578 44 H 3.356345 5.095689 4.951276 9.788043 6.059531 45 H 2.579434 3.930816 3.509009 8.030041 4.423371 46 H 2.771820 4.805840 4.202441 8.590573 5.102908 47 H 2.697432 4.501074 4.416722 9.468489 5.611695 48 H 3.440356 5.716490 5.412515 10.249737 6.538516 21 22 23 24 25 21 C 0.000000 22 C 1.385601 0.000000 23 C 2.407635 1.399689 0.000000 24 C 2.789237 2.426707 1.399143 0.000000 25 C 2.414395 2.789160 2.407571 1.386120 0.000000 26 C 8.005952 9.042543 8.998232 7.904947 6.702753 27 C 8.679042 9.581332 9.337897 8.132114 7.056922 28 C 10.062240 10.964637 10.698421 9.472493 8.421712 29 C 10.818416 11.820499 11.681156 10.510691 9.378411 30 C 10.293846 11.396472 11.419716 10.343353 9.121450 31 C 8.937349 10.064409 10.147831 9.122098 7.867793 32 H 7.957093 8.390730 8.114997 7.366143 6.877848 33 H 9.046887 10.005250 10.067612 9.182876 8.135423 34 H 5.091805 5.978459 5.818421 4.709345 3.526958 35 H 6.793384 8.061475 8.385730 7.534697 6.162448 36 H 2.942633 4.261980 5.272401 5.281502 4.281304 37 H 1.084398 2.133402 3.385691 3.873400 3.401978 38 H 2.146850 1.083862 2.157578 3.408482 3.872996 39 H 3.873211 3.408592 2.157019 1.083981 2.147638 40 H 3.395687 3.872712 3.390752 2.142443 1.083569 41 H 8.239224 9.026585 8.651214 7.392688 6.419336 42 H 11.896419 12.887357 12.720009 11.529898 10.419545 43 H 11.021435 12.176234 12.282834 11.252808 9.998166 44 H 6.996850 8.149204 8.469572 7.717662 6.493491 45 H 5.341688 6.429156 6.724727 6.024360 4.851600 46 H 6.461648 7.448799 7.319178 6.159510 4.928027 47 H 6.817024 7.974598 8.117487 7.145002 5.828634 48 H 7.844139 8.946281 8.938126 7.824734 6.542650 26 27 28 29 30 26 C 0.000000 27 C 1.393748 0.000000 28 C 2.405792 1.385308 0.000000 29 C 2.825208 2.428901 1.384949 0.000000 30 C 2.443018 2.785968 2.380735 1.390395 0.000000 31 C 1.394882 2.378962 2.720502 2.394065 1.384310 32 H 5.559922 5.492947 6.270473 7.037897 7.091324 33 H 3.049742 3.543390 3.918187 3.899758 3.445993 34 H 3.196775 3.609143 4.993485 5.876984 5.634940 35 H 2.758446 4.040149 4.998685 5.055736 4.099503 36 H 7.296780 8.316133 9.604961 10.031202 9.209420 37 H 8.304610 9.118410 10.487229 11.129026 10.480127 38 H 10.013864 10.597466 11.981650 12.807383 12.337636 39 H 8.132020 8.174754 9.462083 10.593084 10.567368 40 H 5.898337 6.137715 7.480773 8.486368 8.320425 41 H 2.146034 1.081634 2.145995 3.402901 3.867496 42 H 3.908188 3.404874 2.147690 1.083161 2.162226 43 H 3.410123 3.868862 3.377271 2.162207 1.083386 44 H 2.752632 3.992860 4.928412 4.987668 4.058998 45 H 3.461356 4.469142 5.690062 6.121638 5.430970 46 H 3.332397 3.678431 4.770671 5.476116 5.248280 47 H 4.010182 4.743013 5.666739 5.989942 5.425501 48 H 2.668758 3.205895 3.956681 4.270919 3.875586 31 32 33 34 35 31 C 0.000000 32 H 6.400024 0.000000 33 H 2.983911 4.162712 0.000000 34 H 4.434780 5.025138 4.939670 0.000000 35 H 2.823860 7.125639 4.718029 3.490943 0.000000 36 H 7.845942 8.835307 8.537890 5.235580 5.212375 37 H 9.101469 8.414831 9.218525 5.622278 6.806276 38 H 10.990935 9.137193 10.836982 6.999177 8.928247 39 H 9.422582 7.414045 9.463063 4.995975 8.072193 40 H 7.124780 6.524920 7.563217 2.752424 5.623858 41 H 3.367020 5.154833 4.126336 3.169551 4.522640 42 H 3.386795 7.796349 4.661759 6.930398 6.063021 43 H 2.135602 7.883887 3.961881 6.556512 4.572202 44 H 2.821638 5.160999 2.696269 3.633671 2.562676 45 H 4.113840 4.605326 3.796736 2.539843 3.070292 46 H 4.258937 7.389781 6.180093 2.647904 3.061401 47 H 4.432669 8.586449 6.758219 3.889089 2.512493 48 H 3.076741 7.833389 5.640748 3.742919 2.474023 36 37 38 39 40 36 H 0.000000 37 H 2.336603 0.000000 38 H 4.726904 2.457386 0.000000 39 H 6.291864 4.957340 4.303470 0.000000 40 H 4.747486 4.298099 4.956556 2.472113 0.000000 41 H 8.219285 8.790098 10.065030 7.332840 5.455428 42 H 11.095128 12.212096 13.878747 11.571525 9.507799 43 H 9.719432 11.124020 13.085631 11.529217 9.238662 44 H 5.985777 7.000209 8.945395 8.242367 6.075952 45 H 4.836331 5.447349 7.241160 6.598928 4.561311 46 H 5.816704 6.899138 8.475741 6.380760 4.040678 47 H 5.393047 7.007442 8.908424 7.556012 5.157819 48 H 6.714310 8.125848 9.936783 8.085769 5.700221 41 42 43 44 45 41 H 0.000000 42 H 4.287891 0.000000 43 H 4.950474 2.518493 0.000000 44 H 4.475669 5.984617 4.538795 0.000000 45 H 4.538503 7.176804 6.087523 1.771955 0.000000 46 H 3.518052 6.435991 6.082708 4.762079 4.411306 47 H 4.911894 6.909393 6.005921 4.906904 4.853007 48 H 3.563914 5.172151 4.573772 4.424128 4.756249 46 47 48 46 H 0.000000 47 H 1.775961 0.000000 48 H 1.774634 1.771162 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2319122 0.0729730 0.0655470 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.4766812559 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4342250227 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-13308.chk" B after Tr= 0.000097 -0.000012 0.000002 Rot= 1.000000 0.000000 0.000001 -0.000002 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 6.77D-15 for 3653. Iteration 1 A*A^-1 deviation from orthogonality is 2.87D-15 for 3003 2532. Iteration 1 A^-1*A deviation from unit magnitude is 6.33D-15 for 3653. Iteration 1 A^-1*A deviation from orthogonality is 1.90D-15 for 3660 3472. Error on total polarization charges = 0.01037 SCF Done: E(RwB97XD) = -1794.99735037 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 -0.000000093 0.000001914 0.000001229 2 9 0.000000366 0.000001750 0.000001310 3 9 -0.000001539 -0.000000542 -0.000000698 4 8 -0.000000307 -0.000000288 -0.000000663 5 7 0.000001560 -0.000000182 0.000000212 6 7 0.000001663 -0.000001543 -0.000000342 7 7 0.000002120 -0.000001199 -0.000000494 8 7 -0.000000310 0.000000170 0.000000418 9 7 -0.000000092 -0.000003057 -0.000001997 10 6 0.000001736 -0.000001726 -0.000000714 11 6 0.000001915 -0.000000704 0.000000051 12 6 0.000001326 0.000000297 0.000000359 13 6 -0.000000127 0.000000603 0.000000384 14 6 -0.000000585 0.000001334 0.000000464 15 6 -0.000001680 0.000001364 0.000000424 16 6 -0.000000230 0.000001069 0.000000702 17 6 0.000000357 0.000001284 0.000000785 18 6 -0.000000040 0.000000467 0.000000246 19 6 -0.000000051 -0.000002621 -0.000001504 20 6 -0.000000031 -0.000000311 -0.000000274 21 6 0.000000397 -0.000000371 -0.000000210 22 6 0.000000565 -0.000001139 -0.000000522 23 6 -0.000000073 -0.000001707 -0.000001077 24 6 -0.000000571 -0.000001714 -0.000001207 25 6 -0.000000710 -0.000000924 -0.000000799 26 6 -0.000000375 0.000000457 0.000000321 27 6 -0.000000899 -0.000000063 -0.000000219 28 6 -0.000001154 0.000000043 -0.000000193 29 6 -0.000000800 0.000000741 0.000000305 30 6 -0.000000282 0.000001357 0.000000757 31 6 -0.000000112 0.000001214 0.000000840 32 1 0.000002281 -0.000002416 -0.000000974 33 1 0.000001741 0.000000071 0.000000381 34 1 -0.000000504 -0.000000425 -0.000000187 35 1 -0.000000295 0.000001919 0.000000962 36 1 0.000000473 0.000001483 0.000001001 37 1 0.000000945 0.000000148 0.000000262 38 1 0.000000885 -0.000001143 -0.000000510 39 1 -0.000001007 -0.000002225 -0.000001617 40 1 -0.000001022 -0.000000922 -0.000000801 41 1 -0.000001072 -0.000000633 -0.000000598 42 1 -0.000000983 0.000000781 0.000000285 43 1 -0.000000091 0.000001903 0.000001209 44 1 0.000001460 0.000000945 0.000000851 45 1 0.000001163 0.000000227 0.000000420 46 1 -0.000001987 0.000000798 0.000000077 47 1 -0.000002029 0.000001938 0.000000777 48 1 -0.000001903 0.000001576 0.000000567 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003057 RMS 0.000001083 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000000343 RMS 0.000000076 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 43 42 45 44 46 47 48 49 50 51 52 53 54 55 56 57 58 DE= -2.33D-10 DEPred=-7.81D-11 R= 2.99D+00 Trust test= 2.99D+00 RLast= 1.75D-04 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 -1 0 -1 0 1 -1 0 0 0 0 0 -1 0 0 ITU= -1 -1 0 -1 -1 0 -1 -1 0 0 -1 0 -1 0 0 0 -1 0 0 0 ITU= -1 0 0 0 0 0 0 -1 0 1 -1 1 1 1 0 -1 0 0 Eigenvalues --- 0.00057 0.00195 0.00250 0.00276 0.00468 Eigenvalues --- 0.00554 0.00659 0.00809 0.01108 0.01461 Eigenvalues --- 0.01545 0.01810 0.01913 0.01965 0.02040 Eigenvalues --- 0.02090 0.02151 0.02160 0.02190 0.02200 Eigenvalues --- 0.02212 0.02216 0.02227 0.02238 0.02245 Eigenvalues --- 0.02264 0.02292 0.02312 0.02358 0.02409 Eigenvalues --- 0.02484 0.02665 0.02759 0.03166 0.03616 Eigenvalues --- 0.04544 0.04883 0.05146 0.05253 0.05462 Eigenvalues --- 0.05525 0.05615 0.05993 0.06517 0.06775 Eigenvalues --- 0.07331 0.07731 0.08406 0.08978 0.09482 Eigenvalues --- 0.13108 0.13900 0.14612 0.15381 0.15528 Eigenvalues --- 0.15850 0.15912 0.15985 0.16000 0.16004 Eigenvalues --- 0.16027 0.16038 0.16118 0.16342 0.17554 Eigenvalues --- 0.18407 0.19369 0.19528 0.20562 0.21719 Eigenvalues --- 0.22016 0.22441 0.22916 0.23104 0.23540 Eigenvalues --- 0.23647 0.24226 0.24594 0.24753 0.24931 Eigenvalues --- 0.24999 0.25353 0.25430 0.25764 0.27030 Eigenvalues --- 0.28205 0.28608 0.29441 0.30061 0.30487 Eigenvalues --- 0.32528 0.32703 0.33182 0.34425 0.34577 Eigenvalues --- 0.34619 0.34882 0.34965 0.35227 0.35443 Eigenvalues --- 0.35505 0.35541 0.35571 0.35605 0.35809 Eigenvalues --- 0.36010 0.36064 0.36592 0.36688 0.37742 Eigenvalues --- 0.37998 0.39259 0.40671 0.42240 0.43145 Eigenvalues --- 0.43362 0.44170 0.44843 0.45193 0.45710 Eigenvalues --- 0.46172 0.46978 0.47139 0.47395 0.48011 Eigenvalues --- 0.48497 0.49015 0.49971 0.51175 0.52735 Eigenvalues --- 0.53235 0.53859 0.54616 0.57240 0.60769 Eigenvalues --- 0.62457 0.72722 1.26808 En-DIIS/RFO-DIIS IScMMF= 0 using points: 58 57 56 55 54 RFO step: Lambda=-2.76504069D-12. DidBck=F Rises=F RFO-DIIS coefs: 0.79987 0.10954 0.00430 0.08543 0.00086 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 3.27539 0.00000 0.00000 0.00000 0.00000 3.27539 R2 3.24657 0.00000 0.00000 0.00000 0.00000 3.24657 R3 2.55986 0.00000 0.00000 0.00000 0.00000 2.55986 R4 2.54146 0.00000 0.00000 0.00000 0.00000 2.54146 R5 2.65406 0.00000 0.00000 0.00000 0.00000 2.65406 R6 1.84110 0.00000 0.00000 0.00000 0.00000 1.84110 R7 2.55558 0.00000 0.00000 0.00000 0.00000 2.55559 R8 2.54013 0.00000 0.00000 0.00000 0.00000 2.54013 R9 2.73568 0.00000 0.00000 -0.00001 -0.00001 2.73567 R10 2.49454 0.00000 0.00000 0.00000 0.00000 2.49454 R11 2.56897 0.00000 0.00000 0.00000 0.00000 2.56897 R12 2.49730 0.00000 0.00000 0.00000 0.00000 2.49730 R13 2.46222 0.00000 0.00000 -0.00001 -0.00001 2.46221 R14 2.60716 0.00000 0.00000 0.00001 0.00001 2.60717 R15 2.19181 0.00000 0.00000 0.00000 0.00000 2.19182 R16 2.04249 0.00000 0.00000 0.00000 0.00000 2.04249 R17 2.04181 0.00000 0.00000 0.00000 0.00000 2.04181 R18 2.93579 0.00000 0.00000 0.00000 0.00000 2.93579 R19 2.06050 0.00000 0.00000 0.00000 0.00000 2.06050 R20 2.06040 0.00000 0.00000 0.00000 0.00000 2.06040 R21 2.95522 0.00000 0.00000 0.00000 0.00000 2.95522 R22 2.88413 0.00000 0.00000 0.00000 0.00000 2.88413 R23 2.90171 0.00000 0.00000 0.00000 0.00000 2.90170 R24 2.84683 0.00000 0.00000 0.00000 0.00000 2.84683 R25 2.06379 0.00000 0.00000 0.00000 0.00000 2.06379 R26 2.06364 0.00000 0.00000 0.00000 0.00000 2.06364 R27 2.06424 0.00000 0.00000 0.00000 0.00000 2.06424 R28 2.06410 0.00000 0.00000 0.00000 0.00000 2.06411 R29 2.58135 0.00000 0.00000 0.00000 0.00000 2.58135 R30 2.04049 0.00000 0.00000 0.00000 0.00000 2.04049 R31 2.78674 0.00000 0.00000 0.00000 0.00000 2.78674 R32 2.71258 0.00000 0.00000 -0.00001 -0.00001 2.71258 R33 2.64609 0.00000 0.00000 0.00000 0.00000 2.64609 R34 2.64535 0.00000 0.00000 0.00000 0.00000 2.64535 R35 2.61841 0.00000 0.00000 0.00000 0.00000 2.61840 R36 2.04922 0.00000 0.00000 0.00000 0.00000 2.04922 R37 2.64503 0.00000 0.00000 0.00000 0.00000 2.64503 R38 2.04820 0.00000 0.00000 0.00000 0.00000 2.04820 R39 2.64400 0.00000 0.00000 0.00000 0.00000 2.64399 R40 2.61939 0.00000 0.00000 0.00000 0.00000 2.61938 R41 2.04843 0.00000 0.00000 0.00000 0.00000 2.04843 R42 2.04765 0.00000 0.00000 0.00000 0.00000 2.04765 R43 2.63380 0.00000 0.00000 0.00000 0.00000 2.63380 R44 2.63595 0.00000 0.00000 0.00000 0.00000 2.63594 R45 2.61785 0.00000 0.00000 0.00000 0.00000 2.61785 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61717 0.00000 0.00000 0.00000 0.00000 2.61717 R48 2.62746 0.00000 0.00000 0.00000 0.00000 2.62746 R49 2.04688 0.00000 0.00000 0.00000 0.00000 2.04688 R50 2.61597 0.00000 0.00000 0.00000 0.00000 2.61597 R51 2.04730 0.00000 0.00000 0.00000 0.00000 2.04730 A1 1.56333 0.00000 0.00000 0.00000 0.00000 1.56333 A2 1.86064 0.00000 0.00000 0.00000 0.00000 1.86063 A3 1.91279 0.00000 0.00000 0.00000 0.00000 1.91279 A4 2.11298 0.00000 0.00000 0.00000 0.00000 2.11298 A5 2.25553 0.00000 0.00000 0.00000 0.00000 2.25553 A6 1.78838 0.00000 0.00000 0.00000 0.00000 1.78838 A7 1.78572 0.00000 0.00000 0.00000 0.00000 1.78572 A8 1.95767 0.00000 0.00000 0.00000 0.00000 1.95767 A9 2.00893 0.00000 0.00000 0.00000 0.00000 2.00893 A10 2.12277 0.00000 0.00000 0.00000 0.00000 2.12277 A11 2.15146 0.00000 0.00000 0.00000 0.00000 2.15146 A12 1.92894 0.00000 0.00000 0.00000 0.00000 1.92894 A13 2.14437 0.00000 0.00000 0.00000 0.00000 2.14437 A14 2.20985 0.00000 0.00000 0.00000 0.00000 2.20985 A15 1.95449 0.00000 0.00000 0.00001 0.00001 1.95450 A16 1.90065 0.00000 0.00000 0.00000 0.00000 1.90064 A17 1.86028 0.00000 0.00000 0.00000 0.00000 1.86028 A18 1.93134 0.00000 0.00000 0.00000 0.00000 1.93133 A19 1.91787 0.00000 0.00000 0.00000 0.00000 1.91787 A20 1.89709 0.00000 0.00000 0.00000 0.00000 1.89709 A21 1.91354 0.00000 0.00000 0.00001 0.00001 1.91355 A22 1.92945 0.00000 0.00000 0.00000 0.00000 1.92945 A23 1.86964 0.00000 0.00000 0.00000 0.00000 1.86963 A24 1.91501 0.00000 0.00000 0.00000 0.00000 1.91501 A25 1.90809 0.00000 0.00000 0.00000 0.00000 1.90809 A26 1.92754 0.00000 0.00000 0.00000 0.00000 1.92754 A27 1.94412 0.00000 0.00000 0.00000 0.00000 1.94412 A28 1.92663 0.00000 0.00000 0.00000 0.00000 1.92663 A29 1.88490 0.00000 0.00000 0.00000 0.00000 1.88490 A30 1.91484 0.00000 0.00000 0.00000 0.00000 1.91484 A31 1.90223 0.00000 0.00000 0.00000 0.00000 1.90222 A32 1.88995 0.00000 0.00000 0.00000 0.00000 1.88995 A33 1.92285 0.00000 0.00000 0.00000 0.00000 1.92285 A34 1.92531 0.00000 0.00000 0.00000 0.00000 1.92531 A35 1.92877 0.00000 0.00000 0.00000 0.00000 1.92877 A36 1.89867 0.00000 0.00000 0.00000 0.00000 1.89867 A37 1.89667 0.00000 0.00000 0.00000 0.00000 1.89667 A38 1.89083 0.00000 0.00000 0.00000 0.00000 1.89083 A39 1.98477 0.00000 0.00000 0.00000 0.00000 1.98477 A40 2.14639 0.00000 0.00000 0.00000 0.00000 2.14639 A41 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Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000135 0.000006 NO RMS Displacement 0.000025 0.000004 NO Predicted change in Energy=-7.514660D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992903 7.927716 6.677257 2 9 0 -2.007025 10.812325 2.835639 3 9 0 2.412051 9.469435 -0.000093 4 8 0 1.072970 8.393436 4.471218 5 7 0 1.117237 11.169701 5.084447 6 7 0 2.151731 10.906562 5.914779 7 7 0 2.699665 12.550833 4.462390 8 7 0 -0.511395 7.358185 6.486222 9 7 0 3.789832 4.281883 11.978536 10 6 0 3.071492 11.759324 5.503225 11 6 0 1.464082 12.145295 4.227283 12 6 0 -0.104904 10.396152 5.145303 13 6 0 -0.064495 9.169026 4.193432 14 6 0 -1.365208 8.319449 4.372162 15 6 0 -1.373772 7.104245 3.433540 16 6 0 -1.499390 7.859315 5.800360 17 6 0 -2.209265 7.235686 8.040550 18 6 0 -0.890952 7.007112 7.765333 19 6 0 2.997878 4.744243 11.268391 20 6 0 0.109684 6.428981 8.681392 21 6 0 -0.108380 6.398455 10.064219 22 6 0 0.832849 5.843609 10.916346 23 6 0 2.017529 5.316171 10.389594 24 6 0 2.251283 5.348924 9.010506 25 6 0 1.300594 5.902599 8.167322 26 6 0 0.062455 9.652379 2.751355 27 6 0 1.187985 9.325452 1.997144 28 6 0 1.313269 9.799669 0.701575 29 6 0 0.352953 10.600253 0.105805 30 6 0 -0.775593 10.932563 0.846851 31 6 0 -0.899266 10.457734 2.141285 32 1 0 4.042556 11.816656 5.974345 33 1 0 0.794633 12.524681 3.468774 34 1 0 0.904657 7.946529 5.320419 35 1 0 -2.219807 8.957041 4.135844 36 1 0 -2.757779 7.022080 8.945772 37 1 0 -1.011550 6.825580 10.485846 38 1 0 0.658274 5.825451 11.985901 39 1 0 3.169995 4.940429 8.605396 40 1 0 1.475402 5.924272 7.098165 41 1 0 1.961295 8.705435 2.430161 42 1 0 0.485464 10.953785 -0.909427 43 1 0 -1.558919 11.555833 0.432533 44 1 0 -0.946223 11.045185 4.900672 45 1 0 -0.210325 10.061460 6.177608 46 1 0 -0.494596 6.482334 3.614664 47 1 0 -2.270377 6.502887 3.599951 48 1 0 -1.365055 7.426657 2.389967 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.904177 0.000000 3 F 8.727968 5.419683 0.000000 4 O 4.649174 4.244115 4.789941 0.000000 5 N 5.471815 3.865989 5.515432 2.843528 0.000000 6 N 5.993509 5.175445 6.092521 3.092473 1.352357 7 N 7.660559 5.274624 5.430607 4.464321 2.190561 8 N 2.553183 5.243544 7.421334 2.764453 4.375508 9 N 9.348858 12.642895 13.126176 8.980313 10.105110 10 C 7.268869 5.814134 5.997079 4.048250 2.083781 11 C 6.607197 3.970147 5.092110 3.780068 1.344178 12 C 4.096413 3.020896 5.802496 2.419225 1.447656 13 C 4.035568 2.884000 4.879465 1.404468 2.488594 14 C 2.848913 2.997877 5.891245 2.441310 3.846273 15 C 3.717713 3.808983 5.631732 2.953868 5.045646 16 C 1.733264 4.215155 7.178936 2.944307 4.279944 17 C 1.718010 6.318571 9.539294 4.985336 5.939750 18 C 2.539609 6.326701 8.790603 4.078000 5.342950 19 C 8.191609 11.531782 12.233126 7.951317 9.113972 20 C 3.986076 7.607035 9.482269 4.744741 6.035528 21 C 4.704319 8.679831 10.820067 6.054518 7.004645 22 C 6.078631 9.902063 11.610733 6.935340 7.903112 23 C 6.760624 10.171872 11.196019 6.737130 7.951033 24 C 6.292511 9.279597 9.909357 5.591298 7.112063 25 C 4.975490 7.966969 8.981331 4.462876 6.105743 26 C 5.265205 2.373885 3.622780 2.358815 2.976264 27 C 6.429381 3.622424 2.346918 2.646304 3.596901 28 C 7.599744 4.074808 1.344884 4.030564 4.596192 29 C 7.843545 3.614757 2.351563 4.944219 5.069051 30 C 6.923814 2.342255 3.608204 4.795872 4.647177 31 C 5.599942 1.354619 4.065348 3.685055 3.638047 32 H 8.069425 6.888947 6.622832 4.774543 3.125374 33 H 6.765492 3.343997 4.897307 4.260229 2.133177 34 H 4.127025 4.781717 5.735793 0.974268 3.238783 35 H 2.848854 2.275498 6.230781 3.357455 4.114799 36 H 2.453899 7.229337 10.618154 6.047883 6.865009 37 H 4.432359 8.683938 11.343100 6.555848 7.251085 38 H 6.777338 10.756395 12.649838 7.952168 8.740808 39 H 7.114978 9.724752 9.754015 5.780329 7.444107 40 H 4.914946 7.361351 7.989415 3.627613 5.630086 41 H 6.571662 4.511204 2.587086 2.247749 3.718907 42 H 8.877720 4.500893 2.596521 5.987645 6.030944 43 H 7.363160 2.555097 4.506532 5.765290 5.380633 44 H 4.130831 2.333214 6.146421 3.360557 2.075366 45 H 3.541928 3.867905 6.737309 2.709412 2.045879 46 H 4.208342 4.652219 5.517049 2.615962 5.170075 47 H 3.467275 4.384608 6.609528 3.938433 5.954730 48 H 4.613221 3.474694 4.914454 3.348169 5.237592 6 7 8 9 10 6 N 0.000000 7 N 2.261259 0.000000 8 N 4.473228 6.431982 0.000000 9 N 9.129014 11.227486 7.624283 0.000000 10 C 1.320053 1.359441 5.759634 9.917549 0.000000 11 C 2.203398 1.321515 5.649933 11.283806 2.088245 12 C 2.438239 3.602030 3.345527 9.962245 3.475030 13 C 3.300564 4.376018 2.955631 9.967339 4.273127 14 C 4.630515 5.868214 2.474323 10.036598 5.726809 15 C 5.748333 6.878716 3.182303 10.375235 6.761192 16 C 4.757046 6.436813 1.302948 8.885029 6.015922 17 C 6.083791 8.071654 2.305147 7.760274 7.401872 18 C 5.280926 7.384768 1.379653 6.862047 6.587990 19 C 8.206784 10.361150 6.482039 1.159859 9.080415 20 C 5.645603 7.873058 2.463316 5.387456 6.876453 21 C 6.530618 8.781648 3.726333 4.831206 7.723546 22 C 7.237998 9.493440 4.871029 3.508701 8.325208 23 C 7.162014 9.377494 5.079526 2.595293 8.154855 24 C 6.362451 8.529590 4.247532 3.509261 7.353026 25 C 5.553199 7.738406 2.868471 4.832016 6.673433 26 C 3.993156 4.275927 4.420618 11.308246 4.589804 27 C 4.333195 4.331939 5.187471 11.481958 4.665183 28 C 5.394972 4.861556 6.538531 12.796451 5.476078 29 C 6.088810 5.318990 7.208872 13.881487 6.153539 30 C 5.852674 5.269567 6.681952 13.747329 6.096344 31 C 4.873324 4.766644 5.351273 12.525984 5.363179 32 H 2.099295 2.151368 6.393626 9.637789 1.080837 33 H 3.231557 2.148744 6.124001 12.220105 3.147832 34 H 3.266535 5.015764 1.926253 8.129230 4.389305 35 H 5.106425 6.101080 3.316518 10.930721 6.141690 36 H 6.955531 8.969477 3.347924 7.718650 8.262749 37 H 6.896043 9.101300 4.065810 5.634873 8.114159 38 H 8.056465 10.295691 5.827852 3.491320 9.113702 39 H 6.623521 8.677785 4.887644 3.492270 7.492029 40 H 5.165369 7.235844 2.525458 5.645533 6.256130 41 H 4.125989 4.411602 4.937702 10.680956 4.472415 42 H 7.024846 6.025750 8.283580 14.883975 6.961217 43 H 6.651729 5.946874 7.440747 14.657069 6.869791 44 H 3.262660 3.968824 4.036957 10.875138 4.124936 45 H 2.522416 4.196068 2.737441 9.113481 3.756042 46 H 5.645118 6.910037 3.002206 9.651562 6.643061 47 H 6.656262 7.875453 3.486562 10.576373 7.732279 48 H 6.074687 6.861054 4.184822 11.331510 6.938827 11 12 13 14 15 11 C 0.000000 12 C 2.522692 0.000000 13 C 3.346023 1.553554 0.000000 14 C 4.760563 2.549276 1.563834 0.000000 15 C 5.839146 3.921328 2.560266 1.535515 0.000000 16 C 5.443010 2.968036 2.521207 1.506479 2.487519 17 C 7.220716 4.774865 4.810214 3.917147 4.684001 18 C 6.668201 4.355230 4.256217 3.668890 4.359700 19 C 10.329826 8.891769 8.888863 8.909354 9.277167 20 C 7.372226 5.318686 5.261176 4.931393 5.495141 21 C 8.340780 6.338559 6.491851 6.137535 6.787139 22 C 9.211583 7.410126 7.553886 7.334001 7.902580 23 C 9.215059 7.603520 7.587605 7.528085 7.942595 24 C 8.348028 6.779818 6.569643 6.589177 6.879297 25 C 7.383893 5.594644 5.322106 5.229808 5.568202 26 C 3.218315 2.512408 1.526215 2.538098 3.003516 27 C 3.605727 3.567753 2.533151 3.629262 3.682335 28 C 4.237372 4.702523 3.806443 4.778965 4.684990 29 C 4.539642 5.064369 4.351019 5.133805 5.126156 30 C 4.232515 4.383406 3.849068 4.427621 4.658840 31 C 3.575565 3.107881 2.562990 3.125088 3.625046 32 H 3.131894 4.461678 5.200910 6.636366 7.615715 33 H 1.080478 2.854917 3.538877 4.813003 5.838180 34 H 4.374648 2.655285 1.924541 2.488081 3.075873 35 H 4.872819 2.750066 2.166477 1.092112 2.154497 36 H 8.144666 5.732860 5.869233 4.953820 5.683919 37 H 8.578912 6.487865 6.781086 6.303479 7.067098 38 H 10.039218 8.262417 8.510257 8.263384 8.882984 39 H 8.601634 7.243074 6.914361 7.064425 7.216371 40 H 6.851512 5.129206 4.619219 4.608365 4.789531 41 H 3.912736 3.807846 2.725411 3.871172 3.833177 42 H 5.363132 6.108948 5.433874 6.185459 6.094020 43 H 4.887344 5.066480 4.698352 5.102194 5.371867 44 H 2.733727 1.090370 2.190344 2.807936 4.226853 45 H 3.309044 1.090315 2.180518 2.761881 4.198647 46 H 6.023358 4.220508 2.781775 2.169507 1.092031 47 H 6.795329 4.715390 3.510902 2.171530 1.092348 48 H 5.800456 4.242377 2.824852 2.173978 1.092277 16 17 18 19 20 16 C 0.000000 17 C 2.431313 0.000000 18 C 2.226559 1.365993 0.000000 19 C 7.734886 6.613666 5.702192 0.000000 20 C 3.596570 2.537514 1.474677 4.227596 0.000000 21 C 4.716938 3.034783 2.503549 3.719582 1.400248 22 C 5.972915 4.411637 3.775462 2.453547 2.420877 23 C 6.316436 5.202723 4.266766 1.435434 2.792163 24 C 5.538470 4.939349 3.764796 2.453791 2.421009 25 C 4.155858 3.756634 2.486849 3.720107 1.399862 26 C 3.866636 6.243132 5.748600 10.258967 6.749656 27 C 4.882212 7.240937 6.555050 10.498534 7.364200 28 C 6.137886 8.534800 7.909087 11.834393 8.745721 29 C 6.585733 8.991410 8.551394 12.879900 9.539360 30 C 5.874180 8.214111 7.955367 12.694207 9.079977 31 C 4.527776 6.848285 6.598240 11.451453 7.747375 32 H 6.812047 8.021207 7.118908 8.895915 7.198793 33 H 5.697761 7.609074 7.193413 11.234925 8.049727 34 H 2.453038 4.195345 3.175582 7.072099 3.772409 35 H 2.120051 4.267306 4.329118 9.790052 5.699089 36 H 3.489717 1.079780 2.208779 6.611406 2.940070 37 H 4.822901 2.753576 2.729228 4.584741 2.161137 38 H 6.859521 5.077139 4.648615 2.675365 3.403672 39 H 6.179909 5.875686 4.633376 2.675754 3.403978 40 H 3.778634 4.023017 2.686501 4.593603 2.150935 41 H 4.904131 7.143541 6.283603 9.740629 6.905692 42 H 7.650924 10.059220 9.629238 13.898557 10.611261 43 H 6.517772 8.773171 8.654883 13.585948 9.854568 44 H 3.356367 5.095723 4.951300 9.788037 6.059548 45 H 2.579427 3.930816 3.509012 8.030033 4.423375 46 H 2.771815 4.805839 4.202445 8.590569 5.102914 47 H 2.697428 4.501071 4.416726 9.468490 5.611701 48 H 3.440352 5.716489 5.412519 10.249729 6.538520 21 22 23 24 25 21 C 0.000000 22 C 1.385600 0.000000 23 C 2.407633 1.399687 0.000000 24 C 2.789236 2.426704 1.399142 0.000000 25 C 2.414394 2.789157 2.407569 1.386119 0.000000 26 C 8.005946 9.042528 8.998206 7.904914 6.702726 27 C 8.679030 9.581310 9.337863 8.132074 7.056890 28 C 10.062228 10.964614 10.698385 9.472452 8.421680 29 C 10.818408 11.820481 11.681124 10.510653 9.378381 30 C 10.293841 11.396458 11.419690 10.343320 9.121424 31 C 8.937344 10.064396 10.147806 9.122066 7.867767 32 H 7.957024 8.390642 8.114891 7.366036 6.877759 33 H 9.046876 10.005224 10.067564 9.182816 8.135374 34 H 5.091798 5.978447 5.818402 4.709320 3.526935 35 H 6.793387 8.061474 8.385722 7.534685 6.162438 36 H 2.942643 4.261991 5.272411 5.281510 4.281310 37 H 1.084399 2.133402 3.385690 3.873399 3.401979 38 H 2.146848 1.083861 2.157577 3.408479 3.872993 39 H 3.873209 3.408588 2.157017 1.083981 2.147636 40 H 3.395687 3.872710 3.390751 2.142443 1.083569 41 H 8.239207 9.026559 8.651176 7.392645 6.419301 42 H 11.896410 12.887338 12.719976 11.529859 10.419514 43 H 11.021433 12.176222 12.282810 11.252777 9.998141 44 H 6.996878 8.149223 8.469575 7.717654 6.493488 45 H 5.341698 6.429161 6.724725 6.024352 4.851593 46 H 6.461652 7.448801 7.319179 6.159511 4.928031 47 H 6.817029 7.974603 8.117492 7.145008 5.828641 48 H 7.844143 8.946282 8.938124 7.824731 6.542650 26 27 28 29 30 26 C 0.000000 27 C 1.393748 0.000000 28 C 2.405791 1.385308 0.000000 29 C 2.825206 2.428901 1.384949 0.000000 30 C 2.443017 2.785968 2.380735 1.390394 0.000000 31 C 1.394880 2.378961 2.720501 2.394065 1.384311 32 H 5.559943 5.492978 6.270514 7.037938 7.091359 33 H 3.049737 3.543373 3.918171 3.899753 3.446002 34 H 3.196767 3.609136 4.993477 5.876975 5.634931 35 H 2.758446 4.040149 4.998685 5.055735 4.099502 36 H 7.296780 8.316129 9.604959 10.031202 9.209422 37 H 8.304615 9.118408 10.487228 11.129029 10.480134 38 H 10.013851 10.597446 11.981630 12.807367 12.337625 39 H 8.131978 8.174704 9.462031 10.593035 10.567324 40 H 5.898301 6.137674 7.480732 8.486330 8.320389 41 H 2.146033 1.081634 2.145995 3.402900 3.867495 42 H 3.908186 3.404873 2.147690 1.083162 2.162228 43 H 3.410121 3.868861 3.377271 2.162208 1.083386 44 H 2.752618 3.992844 4.928391 4.987643 4.058973 45 H 3.461353 4.469145 5.690062 6.121632 5.430959 46 H 3.332386 3.678419 4.770658 5.476102 5.248265 47 H 4.010177 4.743008 5.666735 5.989936 5.425493 48 H 2.668750 3.205892 3.956675 4.270909 3.875571 31 32 33 34 35 31 C 0.000000 32 H 6.400049 0.000000 33 H 2.983923 4.162714 0.000000 34 H 4.434770 5.025128 4.939653 0.000000 35 H 2.823858 7.125635 4.718039 3.490935 0.000000 36 H 7.845944 8.835265 8.537902 5.235574 5.212379 37 H 9.101475 8.414777 9.218533 5.622278 6.806286 38 H 10.990925 9.137106 10.836961 6.999166 8.928247 39 H 9.422540 7.413925 9.462986 4.995945 8.072176 40 H 7.124744 6.524832 7.563156 2.752390 5.623842 41 H 3.367018 5.154860 4.126313 3.169544 4.522639 42 H 3.386797 7.796395 4.661754 6.930389 6.063022 43 H 2.135603 7.883923 3.961898 6.556502 4.572199 44 H 2.821616 5.160994 2.696260 3.633679 2.562679 45 H 4.113827 4.605326 3.796733 2.539861 3.070270 46 H 4.258921 7.389779 6.180077 2.647900 3.061398 47 H 4.432659 8.586444 6.758217 3.889081 2.512491 48 H 3.076724 7.833398 5.640738 3.742915 2.474018 36 37 38 39 40 36 H 0.000000 37 H 2.336612 0.000000 38 H 4.726915 2.457384 0.000000 39 H 6.291871 4.957338 4.303467 0.000000 40 H 4.747490 4.298100 4.956554 2.472112 0.000000 41 H 8.219278 8.790092 10.065005 7.332786 5.455384 42 H 11.095129 12.212100 13.878730 11.571474 9.507761 43 H 9.719435 11.124028 13.085623 11.529175 9.238627 44 H 5.985812 7.000250 8.945418 8.242347 6.075936 45 H 4.836330 5.447366 7.241167 6.598915 4.561296 46 H 5.816704 6.899145 8.475743 6.380760 4.040681 47 H 5.393044 7.007448 8.908427 7.556017 5.157825 48 H 6.714309 8.125855 9.936784 8.085763 5.700218 41 42 43 44 45 41 H 0.000000 42 H 4.287890 0.000000 43 H 4.950474 2.518496 0.000000 44 H 4.475658 5.984591 4.538769 0.000000 45 H 4.538512 7.176798 6.087507 1.771956 0.000000 46 H 3.518042 6.435976 6.082691 4.762079 4.411307 47 H 4.911891 6.909388 6.005911 4.906907 4.852996 48 H 3.563915 5.172142 4.573754 4.424117 4.756239 46 47 48 46 H 0.000000 47 H 1.775961 0.000000 48 H 1.774635 1.771164 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2319112 0.0729735 0.0655473 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.4793171902 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4368609361 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-13308.chk" B after Tr= 0.000013 -0.000006 0.000005 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 7.33D-15 for 3629. Iteration 1 A*A^-1 deviation from orthogonality is 2.30D-15 for 3673 3474. Iteration 1 A^-1*A deviation from unit magnitude is 7.33D-15 for 3629. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 3662 3660. Error on total polarization charges = 0.01037 SCF Done: E(RwB97XD) = -1794.99735037 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 -0.000000605 0.000002641 0.000000197 2 9 0.000000417 0.000001920 0.000000955 3 9 -0.000001749 -0.000000539 -0.000000477 4 8 0.000000856 -0.000000233 0.000000594 5 7 0.000004264 -0.000000164 -0.000001011 6 7 0.000000979 -0.000002076 0.000000764 7 7 0.000001418 -0.000001867 -0.000000104 8 7 0.000000740 -0.000001230 0.000004869 9 7 -0.000001437 -0.000002315 -0.000002945 10 6 0.000001289 -0.000001067 -0.000002264 11 6 0.000002792 0.000000503 0.000000518 12 6 -0.000001342 0.000000138 0.000001198 13 6 0.000000580 0.000000800 -0.000000033 14 6 -0.000001434 0.000001666 0.000000511 15 6 -0.000002573 0.000001912 -0.000000204 16 6 -0.000003759 0.000001970 0.000000581 17 6 0.000001545 0.000000977 0.000000739 18 6 0.000000633 0.000000751 -0.000001680 19 6 0.000003083 -0.000004590 0.000001313 20 6 0.000000056 -0.000000231 -0.000000966 21 6 -0.000000613 0.000000449 -0.000000297 22 6 -0.000000491 -0.000000723 0.000000366 23 6 -0.000000513 -0.000001305 -0.000002006 24 6 0.000000056 -0.000001863 -0.000001968 25 6 -0.000001413 -0.000000746 -0.000002018 26 6 -0.000000477 0.000000218 0.000000517 27 6 0.000000046 -0.000000168 -0.000000991 28 6 -0.000001063 0.000000231 -0.000000211 29 6 -0.000000751 0.000000711 -0.000000264 30 6 -0.000000411 0.000001228 0.000001468 31 6 -0.000001300 0.000002750 -0.000001177 32 1 0.000002325 -0.000002452 -0.000001144 33 1 0.000002036 -0.000000015 0.000000640 34 1 -0.000000006 -0.000000706 0.000000268 35 1 -0.000000494 0.000001714 0.000001377 36 1 0.000000824 0.000001518 0.000000612 37 1 0.000001368 -0.000000114 0.000000014 38 1 0.000000958 -0.000001203 -0.000000009 39 1 -0.000000646 -0.000002472 -0.000001734 40 1 -0.000001042 -0.000001053 -0.000000107 41 1 -0.000001027 -0.000000630 -0.000000595 42 1 -0.000001202 0.000000744 0.000000708 43 1 0.000000001 0.000001860 0.000001155 44 1 0.000001908 -0.000000123 0.000001367 45 1 0.000001228 0.000000267 0.000000282 46 1 -0.000001146 0.000000000 0.000000028 47 1 -0.000001958 0.000001846 0.000000548 48 1 -0.000001952 0.000001073 0.000000616 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004869 RMS 0.000001437 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000003328 RMS 0.000000636 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 43 42 45 44 46 47 48 49 50 51 52 53 54 55 56 57 58 59 DE= 2.11D-10 DEPred=-7.51D-12 R=-2.81D+01 Trust test=-2.81D+01 RLast= 8.19D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 0 -1 0 -1 0 1 -1 0 0 0 0 0 -1 0 ITU= 0 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 0 -1 0 0 0 -1 0 0 ITU= 0 -1 0 0 0 0 0 0 -1 0 1 -1 1 1 1 0 -1 0 0 Eigenvalues --- 0.00192 0.00240 0.00286 0.00376 0.00533 Eigenvalues --- 0.00705 0.00789 0.00844 0.01024 0.01484 Eigenvalues --- 0.01676 0.01759 0.01892 0.02003 0.02063 Eigenvalues --- 0.02116 0.02152 0.02162 0.02191 0.02201 Eigenvalues --- 0.02210 0.02222 0.02229 0.02244 0.02245 Eigenvalues --- 0.02287 0.02292 0.02299 0.02363 0.02414 Eigenvalues --- 0.02566 0.02625 0.03150 0.03283 0.04325 Eigenvalues --- 0.04838 0.04970 0.05219 0.05288 0.05515 Eigenvalues --- 0.05615 0.05715 0.05978 0.06672 0.07239 Eigenvalues --- 0.07522 0.08316 0.08415 0.09417 0.13019 Eigenvalues --- 0.13969 0.14250 0.14942 0.15405 0.15682 Eigenvalues --- 0.15813 0.15978 0.15981 0.16000 0.16009 Eigenvalues --- 0.16034 0.16059 0.16117 0.16390 0.17747 Eigenvalues --- 0.18340 0.19698 0.20622 0.21214 0.21721 Eigenvalues --- 0.22003 0.22057 0.22872 0.23257 0.23354 Eigenvalues --- 0.23858 0.23916 0.24632 0.24676 0.24933 Eigenvalues --- 0.25092 0.25500 0.25678 0.26126 0.26742 Eigenvalues --- 0.27785 0.28795 0.29965 0.30479 0.31262 Eigenvalues --- 0.32368 0.32768 0.33418 0.34234 0.34466 Eigenvalues --- 0.34609 0.34803 0.34978 0.35325 0.35483 Eigenvalues --- 0.35507 0.35561 0.35568 0.35593 0.35756 Eigenvalues --- 0.35932 0.36064 0.36262 0.37001 0.37431 Eigenvalues --- 0.38014 0.39244 0.39939 0.41069 0.42862 Eigenvalues --- 0.43316 0.43865 0.44733 0.45046 0.45762 Eigenvalues --- 0.45998 0.46751 0.47080 0.47253 0.48123 Eigenvalues --- 0.48401 0.49113 0.49488 0.50895 0.51999 Eigenvalues --- 0.53161 0.53581 0.54443 0.55511 0.59334 Eigenvalues --- 0.61536 0.65643 1.27140 En-DIIS/RFO-DIIS IScMMF= 0 using points: 59 58 57 56 55 RFO step: Lambda=-1.72699187D-10. DidBck=T Rises=F RFO-DIIS coefs: 0.03721 0.72077 0.12546 0.00601 0.11055 Iteration 1 RMS(Cart)= 0.00002349 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27539 0.00000 0.00000 0.00000 0.00000 3.27539 R2 3.24657 0.00000 0.00000 0.00000 0.00000 3.24657 R3 2.55986 0.00000 0.00000 0.00000 0.00000 2.55986 R4 2.54146 0.00000 0.00000 0.00000 0.00000 2.54146 R5 2.65406 0.00000 0.00000 0.00000 0.00000 2.65406 R6 1.84110 0.00000 0.00000 0.00000 0.00000 1.84110 R7 2.55559 0.00000 0.00000 0.00000 0.00000 2.55558 R8 2.54013 0.00000 0.00000 0.00000 0.00000 2.54013 R9 2.73567 0.00000 0.00001 0.00000 0.00001 2.73568 R10 2.49454 0.00000 0.00000 0.00000 0.00000 2.49454 R11 2.56897 0.00000 0.00000 0.00000 0.00000 2.56897 R12 2.49730 0.00000 0.00000 0.00000 0.00000 2.49730 R13 2.46221 0.00000 0.00001 0.00000 0.00001 2.46222 R14 2.60717 0.00000 -0.00001 0.00000 -0.00001 2.60716 R15 2.19182 0.00000 0.00000 0.00000 0.00000 2.19181 R16 2.04249 0.00000 0.00000 0.00000 0.00000 2.04249 R17 2.04181 0.00000 0.00000 0.00000 0.00000 2.04181 R18 2.93579 0.00000 0.00000 0.00000 0.00000 2.93579 R19 2.06050 0.00000 0.00000 0.00000 0.00000 2.06050 R20 2.06040 0.00000 0.00000 0.00000 0.00000 2.06040 R21 2.95522 0.00000 0.00000 0.00000 0.00001 2.95522 R22 2.88413 0.00000 0.00000 0.00000 0.00000 2.88413 R23 2.90170 0.00000 0.00000 0.00000 0.00000 2.90171 R24 2.84683 0.00000 0.00000 0.00000 0.00000 2.84683 R25 2.06379 0.00000 0.00000 0.00000 0.00000 2.06379 R26 2.06364 0.00000 0.00000 0.00000 0.00000 2.06364 R27 2.06424 0.00000 0.00000 0.00000 0.00000 2.06424 R28 2.06411 0.00000 0.00000 0.00000 0.00000 2.06410 R29 2.58135 0.00000 0.00000 0.00000 0.00000 2.58135 R30 2.04049 0.00000 0.00000 0.00000 0.00000 2.04049 R31 2.78674 0.00000 0.00000 0.00000 0.00000 2.78674 R32 2.71258 0.00000 0.00001 0.00000 0.00001 2.71258 R33 2.64609 0.00000 0.00000 0.00000 0.00000 2.64609 R34 2.64535 0.00000 0.00000 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Maximum Force 0.000003 0.000002 NO RMS Force 0.000001 0.000001 YES Maximum Displacement 0.000140 0.000006 NO RMS Displacement 0.000023 0.000004 NO Predicted change in Energy=-1.606912D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992893 7.927726 6.677260 2 9 0 -2.007027 10.812327 2.835644 3 9 0 2.412042 9.469448 -0.000104 4 8 0 1.072987 8.393444 4.471218 5 7 0 1.117243 11.169710 5.084431 6 7 0 2.151755 10.906572 5.914739 7 7 0 2.699642 12.550866 4.462358 8 7 0 -0.511386 7.358181 6.486228 9 7 0 3.789795 4.281847 11.978574 10 6 0 3.071499 11.759348 5.503173 11 6 0 1.464059 12.145321 4.227274 12 6 0 -0.104893 10.396150 5.145308 13 6 0 -0.064485 9.169028 4.193432 14 6 0 -1.365197 8.319447 4.372164 15 6 0 -1.373754 7.104240 3.433543 16 6 0 -1.499383 7.859316 5.800364 17 6 0 -2.209255 7.235692 8.040552 18 6 0 -0.890944 7.007112 7.765335 19 6 0 2.997852 4.744211 11.268421 20 6 0 0.109686 6.428974 8.681396 21 6 0 -0.108387 6.398450 10.064222 22 6 0 0.832832 5.843596 10.916357 23 6 0 2.017513 5.316150 10.389613 24 6 0 2.251277 5.348902 9.010525 25 6 0 1.300595 5.902584 8.167334 26 6 0 0.062457 9.652385 2.751354 27 6 0 1.187985 9.325462 1.997137 28 6 0 1.313262 9.799680 0.701567 29 6 0 0.352940 10.600259 0.105800 30 6 0 -0.775603 10.932566 0.846852 31 6 0 -0.899270 10.457738 2.141286 32 1 0 4.042575 11.816682 5.974271 33 1 0 0.794591 12.524712 3.468785 34 1 0 0.904678 7.946533 5.320419 35 1 0 -2.219799 8.957034 4.135843 36 1 0 -2.757769 7.022088 8.945774 37 1 0 -1.011557 6.825580 10.485843 38 1 0 0.658249 5.825437 11.985912 39 1 0 3.169989 4.940401 8.605421 40 1 0 1.475411 5.924255 7.098180 41 1 0 1.961299 8.705448 2.430151 42 1 0 0.485443 10.953791 -0.909432 43 1 0 -1.558933 11.555833 0.432536 44 1 0 -0.946224 11.045173 4.900696 45 1 0 -0.210292 10.061452 6.177613 46 1 0 -0.494576 6.482329 3.614671 47 1 0 -2.270358 6.502878 3.599952 48 1 0 -1.365034 7.426646 2.389969 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.904168 0.000000 3 F 8.727968 5.419683 0.000000 4 O 4.649181 4.244124 4.789946 0.000000 5 N 5.471817 3.865984 5.515423 2.843527 0.000000 6 N 5.993526 5.175440 6.092491 3.092460 1.352357 7 N 7.660559 5.274605 5.430600 4.464331 2.190560 8 N 2.553184 5.243551 7.421347 2.764465 4.375525 9 N 9.348862 12.642923 13.126239 8.980349 10.105168 10 C 7.268882 5.814120 5.997048 4.048246 2.083779 11 C 6.607190 3.970132 5.092121 3.780084 1.344178 12 C 4.096405 3.020905 5.802500 2.419221 1.447659 13 C 4.035567 2.884007 4.879466 1.404471 2.488591 14 C 2.848913 2.997882 5.891245 2.441316 3.846275 15 C 3.717720 3.808994 5.631732 2.953872 5.045646 16 C 1.733262 4.215156 7.178942 2.944317 4.279953 17 C 1.718012 6.318566 9.539298 4.985342 5.939759 18 C 2.539612 6.326702 8.790612 4.078007 5.342966 19 C 8.191615 11.531807 12.233181 7.951350 9.114026 20 C 3.986078 7.607042 9.482288 4.744754 6.035554 21 C 4.704314 8.679833 10.820086 6.054530 7.004671 22 C 6.078628 9.902072 11.610764 6.935360 7.903148 23 C 6.760626 10.171890 11.196060 6.737155 7.951076 24 C 6.292518 9.279619 9.909399 5.591324 7.112107 25 C 4.975496 7.966986 8.981363 4.462898 6.105778 26 C 5.265202 2.373886 3.622780 2.358821 2.976256 27 C 6.429382 3.622425 2.346917 2.646311 3.596893 28 C 7.599743 4.074808 1.344884 4.030571 4.596183 29 C 7.843540 3.614757 2.351563 4.944227 5.069043 30 C 6.923806 2.342254 3.608204 4.795879 4.647169 31 C 5.599935 1.354619 4.065349 3.685064 3.638039 32 H 8.069447 6.888933 6.622787 4.774535 3.125373 33 H 6.765472 3.343978 4.897344 4.260253 2.133177 34 H 4.127037 4.781727 5.735799 0.974268 3.238788 35 H 2.848850 2.275501 6.230777 3.357461 4.114802 36 H 2.453899 7.229330 10.618157 6.047888 6.865017 37 H 4.432350 8.683931 11.343111 6.555854 7.251104 38 H 6.777333 10.756402 12.649870 7.952188 8.740845 39 H 7.114987 9.724780 9.754067 5.780359 7.444155 40 H 4.914957 7.361374 7.989450 3.627639 5.630121 41 H 6.571667 4.511206 2.587084 2.247755 3.718900 42 H 8.877713 4.500890 2.596523 5.987653 6.030935 43 H 7.363150 2.555096 4.506531 5.765298 5.380626 44 H 4.130800 2.333230 6.146438 3.360555 2.075371 45 H 3.541935 3.867923 6.737306 2.709398 2.045882 46 H 4.208350 4.652234 5.517057 2.615967 5.170077 47 H 3.467287 4.384616 6.609524 3.938438 5.954732 48 H 4.613228 3.474711 4.914448 3.348170 5.237590 6 7 8 9 10 6 N 0.000000 7 N 2.261260 0.000000 8 N 4.473253 6.432008 0.000000 9 N 9.129088 11.227583 7.624294 0.000000 10 C 1.320054 1.359439 5.759664 9.917650 0.000000 11 C 2.203398 1.321514 5.649952 11.283879 2.088243 12 C 2.438240 3.602033 3.345528 9.962271 3.475031 13 C 3.300556 4.376020 2.955638 9.967369 4.273122 14 C 4.630519 5.868217 2.474326 10.036614 5.726812 15 C 5.748328 6.878718 3.182302 10.375244 6.761189 16 C 4.757064 6.436825 1.302951 8.885042 6.015940 17 C 6.083818 8.071668 2.305143 7.760272 7.401899 18 C 5.280957 7.384794 1.379648 6.862053 6.588025 19 C 8.206856 10.361240 6.482050 1.159858 9.080509 20 C 5.645646 7.873101 2.463315 5.387461 6.876505 21 C 6.530667 8.781693 3.726331 4.831208 7.723605 22 C 7.238057 9.493501 4.871031 3.508703 8.325281 23 C 7.162076 9.377567 5.079531 2.595297 8.154936 24 C 6.362506 8.529663 4.247539 3.509268 7.353101 25 C 5.553247 7.738465 2.868477 4.832024 6.673495 26 C 3.993139 4.275918 4.420628 11.308286 4.589786 27 C 4.333170 4.331934 5.187484 11.482010 4.665159 28 C 5.394946 4.861545 6.538544 12.796507 5.476049 29 C 6.088788 5.318973 7.208882 13.881537 6.153510 30 C 5.852656 5.269546 6.681960 13.747369 6.096318 31 C 4.873311 4.766627 5.351282 12.526021 5.363160 32 H 2.099296 2.151366 6.393660 9.637909 1.080837 33 H 3.231557 2.148742 6.124016 12.220171 3.147829 34 H 3.266534 5.015780 1.926268 8.129259 4.389313 35 H 5.106432 6.101077 3.316521 10.930737 6.141692 36 H 6.955560 8.969490 3.347919 7.718639 8.262778 37 H 6.896088 9.101334 4.065803 5.634874 8.114210 38 H 8.056527 10.295754 5.827854 3.491318 9.113779 39 H 6.623577 8.677867 4.887655 3.492280 7.492108 40 H 5.165409 7.235902 2.525468 5.645541 6.256185 41 H 4.125963 4.411605 4.937718 10.681013 4.472394 42 H 7.024823 6.025733 8.283590 14.884028 6.961186 43 H 6.651714 5.946850 7.440754 14.657106 6.869766 44 H 3.262663 3.968828 4.036942 10.875147 4.124939 45 H 2.522418 4.196070 2.737439 9.113489 3.756044 46 H 5.645113 6.910047 3.002205 9.651571 6.643061 47 H 6.656263 7.875456 3.486562 10.576377 7.732280 48 H 6.074676 6.861051 4.184822 11.331521 6.938816 11 12 13 14 15 11 C 0.000000 12 C 2.522696 0.000000 13 C 3.346029 1.553553 0.000000 14 C 4.760567 2.549277 1.563837 0.000000 15 C 5.839152 3.921329 2.560268 1.535516 0.000000 16 C 5.443017 2.968034 2.521212 1.506480 2.487522 17 C 7.220718 4.774858 4.810214 3.917145 4.684001 18 C 6.668216 4.355227 4.256220 3.668889 4.359697 19 C 10.329894 8.891792 8.888891 8.909370 9.277175 20 C 7.372256 5.318689 5.261184 4.931394 5.495138 21 C 8.340808 6.338560 6.491857 6.137534 6.787135 22 C 9.211624 7.410134 7.553899 7.334005 7.902579 23 C 9.215113 7.603535 7.587624 7.528094 7.942598 24 C 8.348084 6.779835 6.569665 6.589189 6.879301 25 C 7.383939 5.594656 5.322123 5.229817 5.568204 26 C 3.218316 2.512411 1.526217 2.538099 3.003520 27 C 3.605736 3.567757 2.533153 3.629264 3.682337 28 C 4.237379 4.702528 3.806446 4.778966 4.684992 29 C 4.539642 5.064377 4.351023 5.133806 5.126158 30 C 4.232507 4.383414 3.849072 4.427622 4.658845 31 C 3.575557 3.107889 2.562995 3.125091 3.625054 32 H 3.131892 4.461679 5.200903 6.636369 7.615709 33 H 1.080477 2.854921 3.538889 4.813007 5.838192 34 H 4.374665 2.655282 1.924544 2.488089 3.075876 35 H 4.872816 2.750072 2.166480 1.092112 2.154498 36 H 8.144666 5.732852 5.869232 4.953817 5.683919 37 H 8.578928 6.487860 6.781086 6.303473 7.067090 38 H 10.039259 8.262425 8.510270 8.263388 8.882983 39 H 8.601700 7.243096 6.914387 7.064441 7.216379 40 H 6.851561 5.129222 4.619241 4.608379 4.789537 41 H 3.912752 3.807848 2.725412 3.871174 3.833177 42 H 5.363132 6.108955 5.433877 6.185458 6.094021 43 H 4.887332 5.066489 4.698357 5.102196 5.371873 44 H 2.733731 1.090368 2.190344 2.807930 4.226852 45 H 3.309045 1.090315 2.180517 2.761890 4.198651 46 H 6.023372 4.220509 2.781779 2.169511 1.092032 47 H 6.795334 4.715393 3.510905 2.171531 1.092348 48 H 5.800461 4.242382 2.824855 2.173980 1.092277 16 17 18 19 20 16 C 0.000000 17 C 2.431309 0.000000 18 C 2.226558 1.365993 0.000000 19 C 7.734898 6.613666 5.702198 0.000000 20 C 3.596572 2.537511 1.474677 4.227603 0.000000 21 C 4.716936 3.034776 2.503547 3.719587 1.400249 22 C 5.972917 4.411630 3.775462 2.453550 2.420880 23 C 6.316443 5.202720 4.266768 1.435438 2.792165 24 C 5.538480 4.939349 3.764799 2.453797 2.421010 25 C 4.155867 3.756634 2.486851 3.720114 1.399861 26 C 3.866640 6.243132 5.748604 10.259003 6.749668 27 C 4.882220 7.240942 6.555059 10.498580 7.364217 28 C 6.137892 8.534802 7.909095 11.834442 8.745738 29 C 6.585737 8.991409 8.551399 12.879944 9.539373 30 C 5.874181 8.214107 7.955369 12.694243 9.079987 31 C 4.527779 6.848283 6.598243 11.451487 7.747385 32 H 6.812068 8.021244 7.118952 8.896028 7.198856 33 H 5.697762 7.609065 7.193419 11.234984 8.049747 34 H 2.453052 4.195354 3.175592 7.072126 3.772422 35 H 2.120050 4.267303 4.329118 9.790067 5.699091 36 H 3.489712 1.079779 2.208777 6.611398 2.940064 37 H 4.822893 2.753565 2.729224 4.584745 2.161136 38 H 6.859522 5.077132 4.648616 2.675367 3.403675 39 H 6.179923 5.875688 4.633381 2.675760 3.403980 40 H 3.778648 4.023020 2.686505 4.593609 2.150934 41 H 4.904141 7.143550 6.283616 9.740681 6.905713 42 H 7.650926 10.059218 9.629242 13.898604 10.611275 43 H 6.517773 8.773166 8.654884 13.585981 9.854576 44 H 3.356348 5.095693 4.951278 9.788043 6.059533 45 H 2.579433 3.930816 3.509009 8.030041 4.423371 46 H 2.771820 4.805840 4.202441 8.590576 5.102909 47 H 2.697433 4.501075 4.416724 9.468493 5.611698 48 H 3.440356 5.716490 5.412516 10.249739 6.538517 21 22 23 24 25 21 C 0.000000 22 C 1.385601 0.000000 23 C 2.407635 1.399689 0.000000 24 C 2.789237 2.426707 1.399143 0.000000 25 C 2.414395 2.789160 2.407571 1.386121 0.000000 26 C 8.005956 9.042546 8.998232 7.904943 6.702748 27 C 8.679047 9.581337 9.337899 8.132111 7.056919 28 C 10.062245 10.964641 10.698422 9.472491 8.421710 29 C 10.818419 11.820503 11.681156 10.510688 9.378408 30 C 10.293848 11.396474 11.419716 10.343349 9.121446 31 C 8.937351 10.064411 10.147830 9.122094 7.867788 32 H 7.957099 8.390734 8.114988 7.366122 6.877828 33 H 9.046891 10.005254 10.067609 9.182868 8.135415 34 H 5.091810 5.978464 5.818423 4.709342 3.526954 35 H 6.793386 8.061478 8.385731 7.534697 6.162447 36 H 2.942630 4.261978 5.272401 5.281504 4.281306 37 H 1.084398 2.133402 3.385691 3.873399 3.401978 38 H 2.146850 1.083862 2.157578 3.408482 3.872996 39 H 3.873211 3.408592 2.157019 1.083981 2.147638 40 H 3.395686 3.872711 3.390752 2.142444 1.083568 41 H 8.239229 9.026591 8.651216 7.392687 6.419334 42 H 11.896422 12.887361 12.720010 11.529896 10.419541 43 H 11.021437 12.176235 12.282833 11.252804 9.998161 44 H 6.996857 8.149210 8.469572 7.717656 6.493485 45 H 5.341694 6.429161 6.724726 6.024354 4.851593 46 H 6.461648 7.448799 7.319180 6.159513 4.928030 47 H 6.817024 7.974599 8.117491 7.145008 5.828640 48 H 7.844139 8.946282 8.938127 7.824736 6.542652 26 27 28 29 30 26 C 0.000000 27 C 1.393748 0.000000 28 C 2.405792 1.385308 0.000000 29 C 2.825208 2.428901 1.384949 0.000000 30 C 2.443018 2.785968 2.380735 1.390395 0.000000 31 C 1.394882 2.378963 2.720502 2.394065 1.384310 32 H 5.559920 5.492945 6.270474 7.037900 7.091327 33 H 3.049752 3.543403 3.918203 3.899775 3.446008 34 H 3.196774 3.609143 4.993484 5.876983 5.634939 35 H 2.758444 4.040148 4.998682 5.055731 4.099499 36 H 7.296779 8.316133 9.604960 10.031199 9.209417 37 H 8.304616 9.118417 10.487235 11.129032 10.480131 38 H 10.013869 10.597473 11.981656 12.807389 12.337640 39 H 8.132014 8.174749 9.462079 10.593078 10.567362 40 H 5.898329 6.137708 7.480766 8.486361 8.320417 41 H 2.146034 1.081634 2.145996 3.402901 3.867496 42 H 3.908187 3.404873 2.147690 1.083161 2.162226 43 H 3.410123 3.868862 3.377271 2.162207 1.083386 44 H 2.752629 3.992857 4.928409 4.987665 4.058995 45 H 3.461355 4.469143 5.690063 6.121638 5.430969 46 H 3.332395 3.678428 4.770668 5.476112 5.248277 47 H 4.010179 4.743009 5.666733 5.989935 5.425494 48 H 2.668753 3.205890 3.956673 4.270911 3.875579 31 32 33 34 35 31 C 0.000000 32 H 6.400026 0.000000 33 H 2.983924 4.162712 0.000000 34 H 4.434779 5.025133 4.939675 0.000000 35 H 2.823857 7.125638 4.718033 3.490944 0.000000 36 H 7.845939 8.835306 8.537888 5.235582 5.212376 37 H 9.101473 8.414845 9.218534 5.622286 6.806279 38 H 10.990939 9.137204 10.836989 6.999184 8.928250 39 H 9.422575 7.414013 9.463050 4.995969 8.072192 40 H 7.124772 6.524890 7.563204 2.752413 5.623856 41 H 3.367020 5.154830 4.126348 3.169551 4.522639 42 H 3.386795 7.796354 4.661775 6.930397 6.063017 43 H 2.135602 7.883892 3.961894 6.556510 4.572197 44 H 2.821636 5.160998 2.696264 3.633673 2.562677 45 H 4.113839 4.605328 3.796734 2.539846 3.070290 46 H 4.258934 7.389774 6.180099 2.647901 3.061401 47 H 4.432663 8.586444 6.758224 3.889088 2.512492 48 H 3.076735 7.833382 5.640753 3.742915 2.474022 36 37 38 39 40 36 H 0.000000 37 H 2.336596 0.000000 38 H 4.726901 2.457386 0.000000 39 H 6.291866 4.957340 4.303470 0.000000 40 H 4.747489 4.298099 4.956556 2.472113 0.000000 41 H 8.219286 8.790106 10.065038 7.332835 5.455421 42 H 11.095125 12.212102 13.878753 11.571520 9.507792 43 H 9.719428 11.124023 13.085635 11.529211 9.238653 44 H 5.985780 7.000222 8.945405 8.242357 6.075940 45 H 4.836330 5.447361 7.241169 6.598918 4.561297 46 H 5.816704 6.899137 8.475741 6.380765 4.040684 47 H 5.393048 7.007440 8.908423 7.556020 5.157827 48 H 6.714310 8.125848 9.936784 8.085771 5.700224 41 42 43 44 45 41 H 0.000000 42 H 4.287891 0.000000 43 H 4.950474 2.518493 0.000000 44 H 4.475667 5.984614 4.538792 0.000000 45 H 4.538505 7.176804 6.087521 1.771954 0.000000 46 H 3.518050 6.435986 6.082704 4.762078 4.411305 47 H 4.911891 6.909385 6.005914 4.906904 4.853005 48 H 3.563909 5.172143 4.573765 4.424126 4.756246 46 47 48 46 H 0.000000 47 H 1.775962 0.000000 48 H 1.774635 1.771162 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2319122 0.0729730 0.0655470 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.4767406205 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4342843956 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-13308.chk" B after Tr= -0.000018 0.000003 -0.000001 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 8.10D-15 for 3655. Iteration 1 A*A^-1 deviation from orthogonality is 2.61D-15 for 3673 3560. Iteration 1 A^-1*A deviation from unit magnitude is 7.88D-15 for 3655. Iteration 1 A^-1*A deviation from orthogonality is 3.50D-15 for 3673 3560. Error on total polarization charges = 0.01037 SCF Done: E(RwB97XD) = -1794.99735037 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 0.000000167 0.000001875 0.000001217 2 9 0.000000383 0.000001876 0.000001230 3 9 -0.000001574 -0.000000531 -0.000000706 4 8 -0.000000548 -0.000000185 -0.000000374 5 7 0.000001612 -0.000000447 0.000000123 6 7 0.000001606 -0.000001136 -0.000000235 7 7 0.000002178 -0.000001355 -0.000000439 8 7 -0.000000559 0.000000742 -0.000000140 9 7 -0.000000033 -0.000003105 -0.000001980 10 6 0.000002036 -0.000001801 -0.000000646 11 6 0.000001665 -0.000000542 0.000000001 12 6 0.000001216 0.000000350 0.000000406 13 6 -0.000000148 0.000000259 0.000000157 14 6 -0.000000407 0.000001316 0.000000757 15 6 -0.000001733 0.000001249 0.000000461 16 6 -0.000000103 0.000000992 0.000000631 17 6 0.000000144 0.000001214 0.000000855 18 6 -0.000000023 0.000000308 0.000000385 19 6 -0.000000230 -0.000002446 -0.000001674 20 6 -0.000000045 -0.000000331 -0.000000133 21 6 0.000000578 -0.000000447 -0.000000090 22 6 0.000000536 -0.000001092 -0.000000693 23 6 -0.000000063 -0.000001753 -0.000001054 24 6 -0.000000687 -0.000001668 -0.000001176 25 6 -0.000000505 -0.000001049 -0.000000681 26 6 -0.000000357 0.000000589 0.000000173 27 6 -0.000000999 -0.000000044 -0.000000124 28 6 -0.000001082 0.000000057 -0.000000228 29 6 -0.000000780 0.000000741 0.000000291 30 6 -0.000000340 0.000001364 0.000000791 31 6 0.000000058 0.000001149 0.000000857 32 1 0.000002261 -0.000002415 -0.000000997 33 1 0.000001801 -0.000000034 0.000000380 34 1 -0.000000437 -0.000000363 -0.000000224 35 1 -0.000000221 0.000001798 0.000001122 36 1 0.000000400 0.000001457 0.000001051 37 1 0.000000877 0.000000174 0.000000323 38 1 0.000000886 -0.000001103 -0.000000527 39 1 -0.000001019 -0.000002232 -0.000001634 40 1 -0.000000979 -0.000000967 -0.000000849 41 1 -0.000001094 -0.000000594 -0.000000630 42 1 -0.000000979 0.000000812 0.000000259 43 1 -0.000000095 0.000001929 0.000001167 44 1 0.000001379 0.000000912 0.000000866 45 1 0.000001273 0.000000257 0.000000453 46 1 -0.000002091 0.000000845 0.000000033 47 1 -0.000002011 0.000001888 0.000000734 48 1 -0.000001916 0.000001487 0.000000510 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003105 RMS 0.000001080 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000000349 RMS 0.000000056 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 30 31 32 33 34 35 36 37 38 39 40 41 43 42 45 44 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 DE= -1.29D-10 DEPred=-1.61D-10 R= 8.04D-01 Trust test= 8.04D-01 RLast= 7.37D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 1 -1 0 0 0 0 0 -1 ITU= 0 0 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 0 -1 0 0 0 -1 0 ITU= 0 0 -1 0 0 0 0 0 0 -1 0 1 -1 1 1 1 0 -1 0 0 Eigenvalues --- 0.00004 0.00050 0.00217 0.00271 0.00442 Eigenvalues --- 0.00512 0.00816 0.00838 0.01218 0.01497 Eigenvalues --- 0.01602 0.01729 0.01901 0.01953 0.02095 Eigenvalues --- 0.02111 0.02139 0.02156 0.02167 0.02197 Eigenvalues --- 0.02202 0.02220 0.02229 0.02240 0.02251 Eigenvalues --- 0.02265 0.02282 0.02296 0.02315 0.02390 Eigenvalues --- 0.02526 0.02707 0.03008 0.03664 0.04104 Eigenvalues --- 0.04295 0.04894 0.05046 0.05226 0.05441 Eigenvalues --- 0.05611 0.05652 0.05896 0.06179 0.06862 Eigenvalues --- 0.07452 0.07858 0.08433 0.09396 0.11100 Eigenvalues --- 0.13098 0.13959 0.15090 0.15389 0.15698 Eigenvalues --- 0.15737 0.15866 0.15955 0.15983 0.16001 Eigenvalues --- 0.16009 0.16056 0.16099 0.16198 0.16817 Eigenvalues --- 0.17936 0.19619 0.19853 0.21343 0.21972 Eigenvalues --- 0.22057 0.22144 0.22818 0.22910 0.23321 Eigenvalues --- 0.23497 0.24152 0.24478 0.24727 0.24807 Eigenvalues --- 0.24964 0.25390 0.25492 0.25877 0.26410 Eigenvalues --- 0.27729 0.28267 0.29525 0.29808 0.30625 Eigenvalues --- 0.31481 0.32456 0.33074 0.34231 0.34478 Eigenvalues --- 0.34563 0.34566 0.34850 0.35029 0.35368 Eigenvalues --- 0.35502 0.35524 0.35573 0.35596 0.35651 Eigenvalues --- 0.35828 0.35974 0.36054 0.36470 0.36817 Eigenvalues --- 0.38193 0.38706 0.39270 0.40708 0.42027 Eigenvalues --- 0.43020 0.43160 0.44275 0.45502 0.45935 Eigenvalues --- 0.46194 0.46438 0.46779 0.47227 0.48003 Eigenvalues --- 0.48107 0.48618 0.49198 0.51003 0.52092 Eigenvalues --- 0.52974 0.53341 0.54291 0.55386 0.59167 Eigenvalues --- 0.63203 0.64517 1.27893 Eigenvalue 1 is 3.51D-05 Eigenvector: D18 D19 D13 D12 D73 1 -0.27070 -0.25402 0.25167 0.23029 -0.21816 D52 D75 D48 D17 D53 1 0.21051 -0.20594 0.20044 -0.19674 0.18847 En-DIIS/RFO-DIIS IScMMF= 0 using points: 60 59 58 57 56 RFO step: Lambda=-2.51993743D-12. DidBck=T Rises=F RFO-DIIS coefs: 0.43448 0.04527 0.63937 -0.12149 0.00236 Iteration 1 RMS(Cart)= 0.00007434 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27539 0.00000 0.00000 0.00000 0.00000 3.27539 R2 3.24657 0.00000 0.00000 0.00000 0.00000 3.24657 R3 2.55986 0.00000 0.00000 0.00000 0.00000 2.55986 R4 2.54146 0.00000 0.00000 0.00000 0.00000 2.54146 R5 2.65406 0.00000 0.00000 0.00000 0.00000 2.65407 R6 1.84110 0.00000 0.00000 0.00000 0.00000 1.84110 R7 2.55558 0.00000 0.00000 0.00000 0.00000 2.55558 R8 2.54013 0.00000 0.00000 0.00000 0.00000 2.54013 R9 2.73568 0.00000 0.00000 0.00000 0.00000 2.73568 R10 2.49454 0.00000 0.00000 0.00000 0.00000 2.49454 R11 2.56897 0.00000 0.00000 0.00000 0.00000 2.56896 R12 2.49730 0.00000 0.00000 0.00000 0.00000 2.49730 R13 2.46222 0.00000 0.00000 0.00001 0.00001 2.46223 R14 2.60716 0.00000 0.00000 -0.00002 -0.00002 2.60714 R15 2.19181 0.00000 0.00000 0.00000 0.00000 2.19181 R16 2.04249 0.00000 0.00000 0.00000 0.00000 2.04249 R17 2.04181 0.00000 0.00000 0.00000 0.00000 2.04181 R18 2.93579 0.00000 0.00000 0.00000 0.00000 2.93579 R19 2.06050 0.00000 0.00000 0.00000 0.00000 2.06050 R20 2.06040 0.00000 0.00000 0.00000 0.00000 2.06039 R21 2.95522 0.00000 0.00000 0.00000 0.00000 2.95523 R22 2.88413 0.00000 0.00000 0.00000 0.00000 2.88413 R23 2.90171 0.00000 0.00000 0.00000 0.00000 2.90171 R24 2.84683 0.00000 0.00000 0.00001 0.00001 2.84684 R25 2.06379 0.00000 0.00000 0.00000 0.00000 2.06380 R26 2.06364 0.00000 0.00000 0.00000 0.00000 2.06364 R27 2.06424 0.00000 0.00000 0.00000 0.00000 2.06424 R28 2.06410 0.00000 0.00000 0.00000 0.00000 2.06410 R29 2.58135 0.00000 0.00000 0.00000 0.00000 2.58135 R30 2.04049 0.00000 0.00000 0.00000 0.00000 2.04048 R31 2.78674 0.00000 0.00000 0.00000 0.00000 2.78673 R32 2.71258 0.00000 0.00000 0.00001 0.00001 2.71260 R33 2.64609 0.00000 0.00000 0.00000 0.00000 2.64609 R34 2.64535 0.00000 0.00000 0.00000 0.00000 2.64535 R35 2.61841 0.00000 0.00000 0.00000 0.00000 2.61841 R36 2.04922 0.00000 0.00000 0.00000 0.00000 2.04921 R37 2.64503 0.00000 0.00000 0.00000 0.00000 2.64503 R38 2.04820 0.00000 0.00000 0.00000 0.00000 2.04820 R39 2.64400 0.00000 0.00000 0.00000 0.00000 2.64400 R40 2.61939 0.00000 0.00000 0.00000 0.00000 2.61939 R41 2.04843 0.00000 0.00000 0.00000 0.00000 2.04843 R42 2.04765 0.00000 0.00000 0.00000 0.00000 2.04765 R43 2.63380 0.00000 0.00000 0.00000 0.00000 2.63380 R44 2.63595 0.00000 0.00000 0.00001 0.00001 2.63595 R45 2.61785 0.00000 0.00000 0.00000 0.00000 2.61785 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61717 0.00000 0.00000 0.00000 0.00000 2.61717 R48 2.62746 0.00000 0.00000 0.00000 0.00000 2.62747 R49 2.04688 0.00000 0.00000 0.00000 0.00000 2.04688 R50 2.61597 0.00000 0.00000 0.00000 0.00000 2.61596 R51 2.04730 0.00000 0.00000 0.00000 0.00000 2.04730 A1 1.56332 0.00000 0.00000 -0.00001 -0.00001 1.56332 A2 1.86064 0.00000 0.00000 0.00000 0.00000 1.86064 A3 1.91279 0.00000 0.00000 0.00000 0.00000 1.91279 A4 2.11298 0.00000 0.00000 0.00000 0.00000 2.11298 A5 2.25553 0.00000 0.00000 0.00000 0.00000 2.25554 A6 1.78838 0.00000 0.00000 0.00000 0.00000 1.78838 A7 1.78572 0.00000 0.00000 0.00000 0.00000 1.78572 A8 1.95767 0.00000 0.00000 0.00000 0.00000 1.95766 A9 2.00893 0.00000 0.00000 0.00000 0.00000 2.00893 A10 2.12277 0.00000 0.00000 0.00000 0.00000 2.12277 A11 2.15146 0.00000 0.00000 0.00000 0.00000 2.15146 A12 1.92894 0.00000 0.00000 0.00000 0.00000 1.92894 A13 2.14437 0.00000 0.00000 0.00000 0.00000 2.14437 A14 2.20985 0.00000 0.00000 0.00000 0.00000 2.20985 A15 1.95449 0.00000 0.00000 -0.00001 -0.00001 1.95448 A16 1.90065 0.00000 0.00000 0.00000 0.00000 1.90065 A17 1.86028 0.00000 0.00000 0.00000 0.00000 1.86028 A18 1.93133 0.00000 0.00000 0.00000 0.00000 1.93133 A19 1.91787 0.00000 0.00000 0.00001 0.00001 1.91788 A20 1.89709 0.00000 0.00000 0.00000 0.00000 1.89709 A21 1.91354 0.00000 0.00000 0.00001 0.00000 1.91354 A22 1.92945 0.00000 0.00000 0.00000 0.00000 1.92945 A23 1.86964 0.00000 0.00000 0.00000 0.00000 1.86963 A24 1.91501 0.00000 0.00000 0.00000 0.00000 1.91501 A25 1.90809 0.00000 0.00000 0.00000 0.00000 1.90809 A26 1.92754 0.00000 0.00000 -0.00001 -0.00001 1.92753 A27 1.94412 0.00000 0.00000 -0.00001 0.00000 1.94412 A28 1.92663 0.00000 0.00000 0.00001 0.00001 1.92664 A29 1.88490 0.00000 0.00000 0.00000 0.00000 1.88490 A30 1.91484 0.00000 0.00000 -0.00001 -0.00001 1.91483 A31 1.90223 0.00000 0.00000 0.00000 0.00000 1.90222 A32 1.88995 0.00000 0.00000 0.00000 0.00000 1.88995 A33 1.92285 0.00000 0.00000 0.00000 0.00000 1.92285 A34 1.92531 0.00000 0.00000 0.00000 0.00000 1.92531 A35 1.92877 0.00000 0.00000 0.00000 0.00000 1.92877 A36 1.89867 0.00000 0.00000 0.00000 0.00000 1.89867 A37 1.89667 0.00000 0.00000 0.00000 0.00000 1.89667 A38 1.89083 0.00000 0.00000 0.00000 0.00000 1.89083 A39 1.98477 0.00000 0.00000 0.00000 0.00000 1.98478 A40 2.14639 0.00000 0.00000 -0.00001 -0.00001 2.14638 A41 2.15193 0.00000 0.00000 0.00000 0.00001 2.15194 A42 1.92595 0.00000 0.00000 0.00000 0.00000 1.92595 A43 2.10973 0.00000 0.00000 0.00000 0.00000 2.10973 A44 2.24729 0.00000 0.00000 0.00000 0.00000 2.24728 A45 1.99295 0.00000 0.00000 0.00000 0.00000 1.99295 A46 2.08175 0.00000 0.00000 0.00000 0.00000 2.08176 A47 2.20844 0.00000 0.00000 -0.00001 -0.00001 2.20843 A48 2.11336 0.00000 0.00000 0.00000 0.00000 2.11336 A49 2.09043 0.00000 0.00000 0.00000 0.00000 2.09043 A50 2.07939 0.00000 0.00000 0.00000 0.00000 2.07939 A51 2.10631 0.00000 0.00000 0.00000 0.00000 2.10631 A52 2.10029 0.00000 0.00000 0.00000 0.00000 2.10029 A53 2.07645 0.00000 0.00000 0.00000 0.00000 2.07645 A54 2.08794 0.00000 0.00000 0.00000 0.00000 2.08794 A55 2.09921 0.00000 0.00000 0.00000 0.00000 2.09922 A56 2.09599 0.00000 0.00000 0.00000 0.00000 2.09599 A57 2.09185 0.00000 0.00000 0.00000 0.00000 2.09185 A58 2.09286 0.00000 0.00000 0.00000 0.00000 2.09286 A59 2.09847 0.00000 0.00000 0.00000 0.00000 2.09847 A60 2.08788 0.00000 0.00000 0.00000 0.00000 2.08788 A61 2.09572 0.00000 0.00000 0.00000 0.00000 2.09572 A62 2.09958 0.00000 0.00000 0.00000 0.00000 2.09958 A63 2.10633 0.00000 0.00000 0.00000 0.00000 2.10633 A64 2.08526 0.00000 0.00000 0.00000 0.00000 2.08526 A65 2.09157 0.00000 0.00000 0.00000 0.00000 2.09157 A66 2.09924 0.00000 0.00000 0.00000 0.00000 2.09924 A67 2.13976 0.00000 0.00000 0.00000 0.00000 2.13976 A68 2.04377 0.00000 0.00000 0.00000 0.00000 2.04377 A69 2.09304 0.00000 0.00000 0.00000 0.00000 2.09304 A70 2.08884 0.00000 0.00000 0.00000 0.00000 2.08884 A71 2.10130 0.00000 0.00000 0.00000 0.00000 2.10130 A72 2.06891 0.00000 0.00000 0.00000 0.00000 2.06891 A73 2.07603 0.00000 0.00000 0.00000 0.00000 2.07604 A74 2.13824 0.00000 0.00000 0.00000 0.00000 2.13824 A75 2.06201 0.00000 0.00000 0.00000 0.00000 2.06201 A76 2.10255 0.00000 0.00000 0.00000 0.00000 2.10255 A77 2.11863 0.00000 0.00000 0.00000 0.00000 2.11863 A78 2.08163 0.00000 0.00000 0.00000 0.00000 2.08163 A79 2.11828 0.00000 0.00000 0.00000 0.00000 2.11828 A80 2.08327 0.00000 0.00000 0.00000 0.00000 2.08327 A81 2.08377 0.00000 0.00000 0.00000 0.00000 2.08377 A82 2.05169 0.00000 0.00000 0.00000 0.00000 2.05169 A83 2.14768 0.00000 0.00000 0.00000 0.00000 2.14768 A84 3.14150 0.00000 0.00000 0.00001 0.00001 3.14151 A85 3.14189 0.00000 0.00000 -0.00002 -0.00002 3.14187 D1 0.00026 0.00000 0.00000 0.00001 0.00001 0.00027 D2 3.12762 0.00000 0.00000 -0.00001 -0.00001 3.12762 D3 0.00807 0.00000 0.00000 -0.00001 -0.00001 0.00806 D4 -3.11309 0.00000 0.00000 -0.00001 -0.00001 -3.11310 D5 1.26436 0.00000 0.00000 -0.00004 -0.00004 1.26432 D6 -0.84909 0.00000 0.00000 -0.00005 -0.00005 -0.84914 D7 -2.95011 0.00000 0.00000 -0.00004 -0.00004 -2.95016 D8 0.00508 0.00000 0.00000 0.00001 0.00001 0.00509 D9 3.08667 0.00000 0.00000 0.00001 0.00001 3.08668 D10 -0.00609 0.00000 0.00000 -0.00001 0.00000 -0.00609 D11 -3.14016 0.00000 0.00000 -0.00001 -0.00001 -3.14017 D12 -3.08131 0.00000 0.00000 0.00000 0.00000 -3.08131 D13 0.06781 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-0.00004 -0.00004 3.07474 D32 -1.09209 0.00000 0.00000 -0.00005 -0.00005 -1.09214 D33 3.07675 0.00000 0.00000 -0.00006 -0.00006 3.07669 D34 -1.08430 0.00000 0.00000 -0.00005 -0.00005 -1.08434 D35 1.03201 0.00000 0.00000 -0.00005 -0.00005 1.03196 D36 -1.11128 0.00000 0.00000 -0.00005 -0.00005 -1.11133 D37 1.01085 0.00000 0.00000 -0.00004 -0.00004 1.01081 D38 3.12716 0.00000 0.00000 -0.00005 -0.00005 3.12711 D39 -1.04229 0.00000 0.00000 -0.00001 -0.00001 -1.04230 D40 1.08950 0.00000 0.00000 -0.00001 -0.00001 1.08948 D41 -3.13056 0.00000 0.00000 -0.00001 -0.00001 -3.13057 D42 3.12832 0.00000 0.00000 -0.00002 -0.00002 3.12830 D43 -1.02307 0.00000 0.00000 -0.00002 -0.00002 -1.02310 D44 1.04005 0.00000 0.00000 -0.00002 -0.00002 1.04003 D45 1.02375 0.00000 0.00000 -0.00002 -0.00002 1.02374 D46 -3.12764 0.00000 0.00000 -0.00002 -0.00002 -3.12766 D47 -1.06452 0.00000 0.00000 -0.00001 -0.00001 -1.06453 D48 -0.02880 0.00000 0.00000 -0.00002 -0.00002 -0.02882 D49 -3.13850 0.00000 0.00000 -0.00002 -0.00002 -3.13852 D50 2.04344 0.00000 0.00000 -0.00001 -0.00002 2.04342 D51 -1.06626 0.00000 0.00000 -0.00002 -0.00002 -1.06628 D52 -2.13105 0.00000 0.00000 -0.00001 -0.00002 -2.13107 D53 1.04244 0.00000 0.00000 -0.00002 -0.00002 1.04242 D54 1.00704 0.00000 0.00000 0.00001 0.00001 1.00705 D55 3.10351 0.00000 0.00000 0.00001 0.00001 3.10352 D56 -1.08916 0.00000 0.00000 0.00001 0.00002 -1.08915 D57 -1.13155 0.00000 0.00000 0.00001 0.00001 -1.13154 D58 0.96492 0.00000 0.00000 0.00001 0.00001 0.96493 D59 3.05544 0.00000 0.00000 0.00001 0.00001 3.05544 D60 3.08501 0.00000 0.00000 0.00001 0.00001 3.08502 D61 -1.10171 0.00000 0.00000 0.00001 0.00001 -1.10170 D62 0.98880 0.00000 0.00000 0.00001 0.00001 0.98881 D63 2.36965 0.00000 0.00001 0.00008 0.00009 2.36974 D64 -0.78752 0.00000 0.00001 0.00006 0.00007 -0.78746 D65 -1.76460 0.00000 0.00001 0.00008 0.00009 -1.76451 D66 1.36141 0.00000 0.00001 0.00006 0.00006 1.36148 D67 0.30962 0.00000 0.00001 0.00008 0.00008 0.30971 D68 -2.84755 0.00000 0.00001 0.00005 0.00006 -2.84749 D69 -0.01466 0.00000 0.00000 0.00001 0.00001 -0.01465 D70 3.13764 0.00000 0.00000 0.00001 0.00001 3.13765 D71 3.10444 0.00000 0.00000 0.00000 0.00000 3.10445 D72 -0.02644 0.00000 0.00000 0.00001 0.00001 -0.02644 D73 2.83198 0.00000 -0.00001 0.00001 0.00000 2.83199 D74 -0.30739 0.00000 -0.00001 0.00001 0.00000 -0.30739 D75 -0.32080 0.00000 -0.00001 0.00001 0.00000 -0.32080 D76 2.82300 0.00000 -0.00001 0.00001 0.00000 2.82300 D77 3.13259 0.00000 0.00000 0.00000 0.00000 3.13258 D78 -0.02754 0.00000 0.00000 0.00000 -0.00001 -0.02755 D79 -0.01121 0.00000 0.00000 0.00000 0.00000 -0.01121 D80 3.11185 0.00000 0.00000 0.00000 0.00000 3.11185 D81 -3.13623 0.00000 0.00000 0.00000 0.00000 -3.13622 D82 -0.00114 0.00000 0.00000 0.00000 0.00000 -0.00114 D83 0.00754 0.00000 0.00000 0.00000 0.00000 0.00754 D84 -3.14057 0.00000 0.00000 0.00000 0.00000 -3.14057 D85 0.00728 0.00000 0.00000 0.00000 0.00000 0.00728 D86 3.13921 0.00000 0.00000 0.00000 0.00000 3.13921 D87 -3.11603 0.00000 0.00000 0.00000 0.00000 -3.11603 D88 0.01590 0.00000 0.00000 0.00000 0.00000 0.01591 D89 3.13798 0.00000 0.00000 0.00000 0.00001 3.13798 D90 0.00040 0.00000 0.00000 0.00000 0.00000 0.00040 D91 0.00603 0.00000 0.00000 0.00000 0.00000 0.00603 D92 -3.13155 0.00000 0.00000 0.00000 0.00000 -3.13155 D93 -3.14159 0.00000 0.00000 -0.00001 -0.00001 3.14159 D94 0.00317 0.00000 0.00000 0.00000 0.00000 0.00317 D95 -0.00402 0.00000 0.00000 0.00000 0.00000 -0.00402 D96 3.14074 0.00000 0.00000 0.00000 0.00000 3.14074 D97 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 D98 -3.13507 0.00000 0.00000 0.00000 0.00000 -3.13507 D99 3.13841 0.00000 0.00000 0.00000 0.00000 3.13840 D100 0.00335 0.00000 0.00000 0.00000 0.00000 0.00335 D101 -3.10965 0.00000 0.00000 0.00000 0.00000 -3.10966 D102 0.02720 0.00000 0.00000 0.00000 0.00000 0.02720 D103 0.00176 0.00000 0.00000 0.00000 0.00000 0.00176 D104 3.13861 0.00000 0.00000 0.00000 0.00000 3.13861 D105 -0.02215 0.00000 0.00000 0.00000 0.00000 -0.02215 D106 3.10872 0.00000 0.00000 0.00000 0.00000 3.10872 D107 -3.13280 0.00000 0.00000 -0.00001 0.00000 -3.13280 D108 -0.00193 0.00000 0.00000 0.00000 0.00000 -0.00194 D109 3.13917 0.00000 0.00000 0.00000 0.00000 3.13917 D110 -0.00043 0.00000 0.00000 0.00000 0.00000 -0.00043 D111 0.00235 0.00000 0.00000 0.00000 0.00000 0.00235 D112 -3.13725 0.00000 0.00000 0.00000 0.00000 -3.13725 D113 -3.14042 0.00000 0.00000 0.00000 0.00000 -3.14043 D114 0.00062 0.00000 0.00000 0.00000 0.00000 0.00063 D115 -0.00083 0.00000 0.00000 0.00000 0.00000 -0.00083 D116 3.14022 0.00000 0.00000 0.00000 0.00000 3.14022 D117 0.00069 0.00000 0.00000 0.00000 0.00000 0.00069 D118 3.14116 0.00000 0.00000 0.00000 0.00000 3.14116 D119 -3.14035 0.00000 0.00000 0.00000 0.00000 -3.14036 D120 0.00012 0.00000 0.00000 0.00000 0.00000 0.00012 D121 3.13176 0.00000 0.00000 0.00001 0.00000 3.13177 D122 0.00071 0.00000 0.00000 0.00000 0.00000 0.00072 D123 -0.00873 0.00000 0.00000 0.00000 0.00000 -0.00873 D124 -3.13978 0.00000 0.00000 0.00000 0.00000 -3.13978 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000337 0.000006 NO RMS Displacement 0.000074 0.000004 NO Predicted change in Energy=-2.710390D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992930 7.927600 6.677222 2 9 0 -2.007070 10.812324 2.835639 3 9 0 2.411999 9.469466 -0.000119 4 8 0 1.072974 8.393451 4.471197 5 7 0 1.117291 11.169675 5.084442 6 7 0 2.151758 10.906515 5.914796 7 7 0 2.699778 12.550738 4.462385 8 7 0 -0.511380 7.358205 6.486234 9 7 0 3.789825 4.281955 11.978614 10 6 0 3.071555 11.759245 5.503246 11 6 0 1.464186 12.145239 4.227267 12 6 0 -0.104883 10.396170 5.145301 13 6 0 -0.064495 9.169046 4.193430 14 6 0 -1.365215 8.319473 4.372171 15 6 0 -1.373794 7.104283 3.433527 16 6 0 -1.499393 7.859307 5.800363 17 6 0 -2.209273 7.235587 8.040514 18 6 0 -0.890945 7.007087 7.765317 19 6 0 2.997869 4.744287 11.268457 20 6 0 0.109692 6.428980 8.681389 21 6 0 -0.108419 6.398412 10.064208 22 6 0 0.832804 5.843582 10.916356 23 6 0 2.017527 5.316207 10.389631 24 6 0 2.251328 5.349008 9.010549 25 6 0 1.300640 5.902665 8.167346 26 6 0 0.062430 9.652401 2.751351 27 6 0 1.187957 9.325483 1.997130 28 6 0 1.313222 9.799693 0.701555 29 6 0 0.352891 10.600262 0.105790 30 6 0 -0.775652 10.932564 0.846846 31 6 0 -0.899310 10.457743 2.141281 32 1 0 4.042615 11.816554 5.974381 33 1 0 0.794769 12.524628 3.468732 34 1 0 0.904692 7.946572 5.320421 35 1 0 -2.219815 8.957073 4.135872 36 1 0 -2.757789 7.021932 8.945723 37 1 0 -1.011621 6.825487 10.485812 38 1 0 0.658191 5.825385 11.985907 39 1 0 3.170072 4.940562 8.605459 40 1 0 1.475483 5.924373 7.098198 41 1 0 1.961279 8.705479 2.430144 42 1 0 0.485384 10.953788 -0.909445 43 1 0 -1.558989 11.555821 0.432529 44 1 0 -0.946181 11.045223 4.900662 45 1 0 -0.210319 10.061483 6.177605 46 1 0 -0.494623 6.482357 3.614643 47 1 0 -2.270406 6.502931 3.599926 48 1 0 -1.365072 7.426706 2.389958 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.904214 0.000000 3 F 8.727972 5.419683 0.000000 4 O 4.649209 4.244134 4.789934 0.000000 5 N 5.471921 3.866063 5.515409 2.843493 0.000000 6 N 5.993584 5.175513 6.092541 3.092450 1.352355 7 N 7.660668 5.274733 5.430561 4.464259 2.190561 8 N 2.553190 5.243555 7.421344 2.764468 4.375487 9 N 9.348864 12.642931 13.126261 8.980367 10.105085 10 C 7.268955 5.814226 5.997093 4.048212 2.083780 11 C 6.607318 3.970253 5.092044 3.780009 1.344177 12 C 4.096515 3.020934 5.802484 2.419224 1.447661 13 C 4.035609 2.884017 4.879461 1.404471 2.488581 14 C 2.848909 2.997868 5.891244 2.441320 3.846273 15 C 3.717662 3.808947 5.631718 2.953877 5.045635 16 C 1.733262 4.215167 7.178941 2.944328 4.279966 17 C 1.718012 6.318597 9.539296 4.985361 5.939818 18 C 2.539613 6.326712 8.790606 4.078015 5.342961 19 C 8.191617 11.531822 12.233208 7.951375 9.113958 20 C 3.986077 7.607048 9.482286 4.744762 6.035517 21 C 4.704306 8.679845 10.820100 6.054555 7.004669 22 C 6.078620 9.902084 11.610785 6.935387 7.903127 23 C 6.760624 10.171897 11.196074 6.737171 7.951009 24 C 6.292519 9.279617 9.909396 5.591321 7.111998 25 C 4.975498 7.966982 8.981351 4.462887 6.105678 26 C 5.265228 2.373891 3.622779 2.358819 2.976267 27 C 6.429398 3.622429 2.346916 2.646302 3.596878 28 C 7.599755 4.074810 1.344882 4.030563 4.596187 29 C 7.843556 3.614757 2.351561 4.944220 5.069074 30 C 6.923830 2.342253 3.608202 4.795877 4.647222 31 C 5.599967 1.354619 4.065348 3.685066 3.638093 32 H 8.069501 6.889040 6.622868 4.774512 3.125374 33 H 6.765630 3.344113 4.897181 4.260160 2.133176 34 H 4.127072 4.781740 5.735794 0.974270 3.238715 35 H 2.848857 2.275483 6.230784 3.357465 4.114811 36 H 2.453900 7.229369 10.618156 6.047908 6.865093 37 H 4.432335 8.683947 11.343128 6.555886 7.251140 38 H 6.777325 10.756421 12.649901 7.952224 8.740848 39 H 7.114990 9.724773 9.754057 5.780345 7.444012 40 H 4.914962 7.361362 7.989421 3.627601 5.629983 41 H 6.571678 4.511210 2.587084 2.247742 3.718854 42 H 8.877725 4.500888 2.596523 5.987646 6.030969 43 H 7.363176 2.555093 4.506529 5.765297 5.380695 44 H 4.130971 2.333249 6.146385 3.360554 2.075374 45 H 3.542033 3.867921 6.737308 2.709429 2.045884 46 H 4.208284 4.652200 5.517045 2.615975 5.170060 47 H 3.467199 4.384558 6.609507 3.938448 5.954727 48 H 4.613182 3.474651 4.914428 3.348166 5.237574 6 7 8 9 10 6 N 0.000000 7 N 2.261259 0.000000 8 N 4.473181 6.431943 0.000000 9 N 9.128962 11.227408 7.624298 0.000000 10 C 1.320056 1.359438 5.759587 9.917468 0.000000 11 C 2.203395 1.321513 5.649911 11.283759 2.088241 12 C 2.438238 3.602036 3.345530 9.962256 3.475033 13 C 3.300557 4.376001 2.955638 9.967374 4.273121 14 C 4.630505 5.868212 2.474335 10.036632 5.726805 15 C 5.748320 6.878692 3.182335 10.375308 6.761179 16 C 4.757045 6.436827 1.302955 8.885048 6.015926 17 C 6.083830 8.071718 2.305139 7.760268 7.401917 18 C 5.280910 7.384762 1.379640 6.862057 6.587972 19 C 8.206744 10.361089 6.482056 1.159857 9.080349 20 C 5.645563 7.873020 2.463309 5.387466 6.876405 21 C 6.530621 8.781658 3.726322 4.831216 7.723545 22 C 7.237993 9.493433 4.871026 3.508711 8.325193 23 C 7.161963 9.377428 5.079531 2.595301 8.154782 24 C 6.362349 8.529468 4.247540 3.509272 7.352897 25 C 5.553098 7.738294 2.868476 4.832030 6.673312 26 C 3.993180 4.275933 4.420627 11.308296 4.589832 27 C 4.333207 4.331900 5.187483 11.482026 4.665189 28 C 5.395005 4.861545 6.538543 12.796525 5.476113 29 C 6.088864 5.319037 7.208881 13.881552 6.153609 30 C 5.852736 5.269651 6.681959 13.747380 6.096430 31 C 4.873379 4.766716 5.351284 12.526031 5.363253 32 H 2.099300 2.151364 6.393570 9.637682 1.080837 33 H 3.231554 2.148741 6.123991 12.220071 3.147827 34 H 3.266454 5.015666 1.926280 8.129265 4.389214 35 H 5.106422 6.101101 3.316524 10.930742 6.141700 36 H 6.955584 8.969562 3.347913 7.718624 8.262810 37 H 6.896082 9.101355 4.065791 5.634882 8.114201 38 H 8.056489 10.295719 5.827850 3.491326 9.113721 39 H 6.623385 8.677616 4.887658 3.492282 7.491854 40 H 5.165223 7.235684 2.525470 5.645545 6.255961 41 H 4.125972 4.411508 4.937718 10.681031 4.472377 42 H 7.024906 6.025806 8.283588 14.884044 6.961296 43 H 6.651804 5.946991 7.440753 14.657115 6.869897 44 H 3.262657 3.968838 4.036978 10.875153 4.124941 45 H 2.522411 4.196074 2.737444 9.113496 3.756042 46 H 5.645106 6.910001 3.002237 9.651647 6.643041 47 H 6.656254 7.875439 3.486609 10.576462 7.732271 48 H 6.074672 6.861024 4.184849 11.331582 6.938812 11 12 13 14 15 11 C 0.000000 12 C 2.522699 0.000000 13 C 3.346004 1.553551 0.000000 14 C 4.760567 2.549282 1.563839 0.000000 15 C 5.839126 3.921329 2.560266 1.535517 0.000000 16 C 5.443037 2.968070 2.521226 1.506483 2.487519 17 C 7.220793 4.774935 4.810238 3.917140 4.683972 18 C 6.668212 4.355256 4.256226 3.668887 4.359701 19 C 10.329794 8.891788 8.888902 8.909390 9.277238 20 C 7.372209 5.318698 5.261185 4.931397 5.495163 21 C 8.340803 6.338590 6.491870 6.137532 6.787147 22 C 9.211593 7.410154 7.553912 7.334009 7.902606 23 C 9.215020 7.603528 7.587627 7.528106 7.942648 24 C 8.347942 6.779802 6.569655 6.589203 6.879366 25 C 7.383814 5.594625 5.322109 5.229828 5.568261 26 C 3.218306 2.512406 1.526216 2.538094 3.003499 27 C 3.605668 3.567742 2.533149 3.629265 3.682327 28 C 4.237336 4.702519 3.806444 4.778964 4.684972 29 C 4.539659 5.064374 4.351023 5.133799 5.126124 30 C 4.232576 4.383419 3.849073 4.427612 4.658801 31 C 3.575625 3.107899 2.563000 3.125081 3.625014 32 H 3.131890 4.461681 5.200907 6.636360 7.615702 33 H 1.080477 2.854924 3.538850 4.813010 5.838154 34 H 4.374566 2.655266 1.924546 2.488114 3.075926 35 H 4.872845 2.750070 2.166483 1.092113 2.154500 36 H 8.144764 5.732940 5.869260 4.953812 5.683884 37 H 8.578973 6.487913 6.781105 6.303462 7.067080 38 H 10.039257 8.262460 8.510290 8.263391 8.883003 39 H 8.601511 7.243044 6.914369 7.064460 7.216460 40 H 6.851390 5.129164 4.619211 4.608394 4.789612 41 H 3.912634 3.807826 2.725406 3.871180 3.833186 42 H 5.363154 6.108953 5.433876 6.185451 6.093984 43 H 4.887437 5.066501 4.698360 5.102183 5.371822 44 H 2.733746 1.090367 2.190339 2.807954 4.226860 45 H 3.309052 1.090314 2.180518 2.761880 4.198651 46 H 6.023328 4.220515 2.781781 2.169510 1.092034 47 H 6.795321 4.715399 3.510906 2.171533 1.092349 48 H 5.800427 4.242370 2.824847 2.173982 1.092277 16 17 18 19 20 16 C 0.000000 17 C 2.431303 0.000000 18 C 2.226552 1.365993 0.000000 19 C 7.734906 6.613662 5.702204 0.000000 20 C 3.596568 2.537506 1.474676 4.227609 0.000000 21 C 4.716927 3.034763 2.503544 3.719592 1.400249 22 C 5.972912 4.411618 3.775461 2.453555 2.420880 23 C 6.316444 5.202712 4.266768 1.435444 2.792166 24 C 5.538484 4.939343 3.764798 2.453805 2.421010 25 C 4.155869 3.756629 2.486850 3.720123 1.399859 26 C 3.866646 6.243147 5.748605 10.259020 6.749668 27 C 4.882223 7.240949 6.555057 10.498603 7.364217 28 C 6.137894 8.534807 7.909091 11.834466 8.745738 29 C 6.585739 8.991417 8.551397 12.879965 9.539373 30 C 5.874184 8.214121 7.955369 12.694259 9.079987 31 C 4.527786 6.848302 6.598247 11.451503 7.747388 32 H 6.812044 8.021239 7.118879 8.895825 7.198730 33 H 5.697798 7.609167 7.193437 11.234904 8.049723 34 H 2.453077 4.195377 3.175603 7.072139 3.772427 35 H 2.120054 4.267301 4.329112 9.790075 5.699086 36 H 3.489706 1.079778 2.208775 6.611381 2.940053 37 H 4.822877 2.753549 2.729219 4.584750 2.161135 38 H 6.859516 5.077120 4.648615 2.675368 3.403677 39 H 6.179931 5.875684 4.633381 2.675769 3.403980 40 H 3.778655 4.023018 2.686503 4.593618 2.150932 41 H 4.904145 7.143553 6.283612 9.740706 6.905713 42 H 7.650927 10.059223 9.629238 13.898626 10.611273 43 H 6.517776 8.773183 8.654885 13.585996 9.854576 44 H 3.356422 5.095822 4.951347 9.788061 6.059576 45 H 2.579458 3.930896 3.509048 8.030057 4.423394 46 H 2.771809 4.805800 4.202440 8.590650 5.102936 47 H 2.697432 4.501038 4.416737 9.468575 5.611737 48 H 3.440356 5.716467 5.412519 10.249799 6.538539 21 22 23 24 25 21 C 0.000000 22 C 1.385602 0.000000 23 C 2.407637 1.399691 0.000000 24 C 2.789238 2.426709 1.399144 0.000000 25 C 2.414394 2.789161 2.407574 1.386122 0.000000 26 C 8.005967 9.042560 8.998239 7.904937 6.702737 27 C 8.679060 9.581355 9.337910 8.132107 7.056908 28 C 10.062258 10.964660 10.698435 9.472488 8.421699 29 C 10.818431 11.820519 11.681166 10.510684 9.378397 30 C 10.293857 11.396486 11.419722 10.343343 9.121436 31 C 8.937362 10.064424 10.147837 9.122090 7.867780 32 H 7.957012 8.390614 8.114797 7.365879 6.877616 33 H 9.046910 10.005245 10.067538 9.182746 8.135310 34 H 5.091827 5.978480 5.818428 4.709332 3.526940 35 H 6.793373 8.061469 8.385731 7.534702 6.162451 36 H 2.942609 4.261954 5.272382 5.281489 4.281294 37 H 1.084397 2.133403 3.385693 3.873400 3.401976 38 H 2.146853 1.083863 2.157580 3.408485 3.872999 39 H 3.873213 3.408594 2.157020 1.083982 2.147641 40 H 3.395685 3.872712 3.390753 2.142444 1.083568 41 H 8.239244 9.026611 8.651229 7.392683 6.419322 42 H 11.896433 12.887377 12.720020 11.529892 10.419531 43 H 11.021445 12.176246 12.282839 11.252798 9.998152 44 H 6.996921 8.149259 8.469591 7.717649 6.493484 45 H 5.341737 6.429195 6.724738 6.024342 4.851581 46 H 6.461663 7.448833 7.319239 6.159588 4.928095 47 H 6.817041 7.974635 8.117560 7.145100 5.828723 48 H 7.844149 8.946307 8.938174 7.824794 6.542701 26 27 28 29 30 26 C 0.000000 27 C 1.393749 0.000000 28 C 2.405792 1.385309 0.000000 29 C 2.825208 2.428901 1.384948 0.000000 30 C 2.443018 2.785968 2.380735 1.390395 0.000000 31 C 1.394885 2.378965 2.720503 2.394065 1.384308 32 H 5.559978 5.492998 6.270566 7.038025 7.091456 33 H 3.049696 3.543266 3.918077 3.899721 3.446038 34 H 3.196777 3.609141 4.993484 5.876984 5.634943 35 H 2.758445 4.040155 4.998689 5.055734 4.099495 36 H 7.296797 8.316141 9.604967 10.031211 9.209437 37 H 8.304632 9.118435 10.487253 11.129047 10.480145 38 H 10.013891 10.597500 11.981685 12.807413 12.337660 39 H 8.132002 8.174737 9.462069 10.593068 10.567351 40 H 5.898304 6.137680 7.480740 8.486337 8.320396 41 H 2.146035 1.081635 2.145997 3.402901 3.867497 42 H 3.908187 3.404873 2.147690 1.083161 2.162225 43 H 3.410123 3.868862 3.377270 2.162207 1.083386 44 H 2.752597 3.992812 4.928361 4.987623 4.058965 45 H 3.461353 4.469144 5.690065 6.121637 5.430965 46 H 3.332381 3.678423 4.770651 5.476082 5.248240 47 H 4.010158 4.742998 5.666709 5.989891 5.425439 48 H 2.668723 3.205873 3.956644 4.270863 3.875519 31 32 33 34 35 31 C 0.000000 32 H 6.400128 0.000000 33 H 2.983964 4.162709 0.000000 34 H 4.434787 5.025036 4.939579 0.000000 35 H 2.823851 7.125642 4.718076 3.490962 0.000000 36 H 7.845965 8.835313 8.538019 5.235603 5.212376 37 H 9.101488 8.414812 9.218605 5.622308 6.806257 38 H 10.990960 9.137115 10.837010 6.999207 8.928239 39 H 9.422566 7.413715 9.462880 4.995950 8.072203 40 H 7.124753 6.524640 7.563052 2.752377 5.623866 41 H 3.367023 5.154839 4.126174 3.169546 4.522649 42 H 3.386793 7.796494 4.661726 6.930397 6.063018 43 H 2.135600 7.884039 3.961981 6.556515 4.572191 44 H 2.821615 5.160998 2.696288 3.633671 2.562698 45 H 4.113835 4.605325 3.796746 2.539855 3.070256 46 H 4.258904 7.389760 6.180038 2.647959 3.061403 47 H 4.432616 8.586435 6.758206 3.889145 2.512491 48 H 3.076679 7.833385 5.640698 3.742954 2.474029 36 37 38 39 40 36 H 0.000000 37 H 2.336571 0.000000 38 H 4.726876 2.457389 0.000000 39 H 6.291853 4.957341 4.303473 0.000000 40 H 4.747481 4.298095 4.956558 2.472115 0.000000 41 H 8.219289 8.790125 10.065067 7.332823 5.455389 42 H 11.095134 12.212116 13.878778 11.571510 9.507768 43 H 9.719452 11.124036 13.085653 11.529200 9.238634 44 H 5.985926 7.000311 8.945469 8.242327 6.075914 45 H 4.836419 5.447422 7.241216 6.598891 4.561261 46 H 5.816655 6.899129 8.475768 6.380859 4.040769 47 H 5.393000 7.007425 8.908447 7.556134 5.157938 48 H 6.714281 8.125838 9.936803 8.085846 5.700288 41 42 43 44 45 41 H 0.000000 42 H 4.287892 0.000000 43 H 4.950475 2.518491 0.000000 44 H 4.475622 5.984570 4.538773 0.000000 45 H 4.538508 7.176803 6.087517 1.771954 0.000000 46 H 3.518063 6.435953 6.082661 4.762090 4.411321 47 H 4.911901 6.909337 6.005848 4.906924 4.853008 48 H 3.563914 5.172094 4.573698 4.424112 4.756236 46 47 48 46 H 0.000000 47 H 1.775963 0.000000 48 H 1.774635 1.771162 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2319115 0.0729736 0.0655466 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.4758898576 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4334336448 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-13308.chk" B after Tr= 0.000055 -0.000026 0.000015 Rot= 1.000000 0.000000 0.000000 -0.000002 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 6.55D-15 for 1825. Iteration 1 A*A^-1 deviation from orthogonality is 2.46D-15 for 3670 3559. Iteration 1 A^-1*A deviation from unit magnitude is 6.22D-15 for 3654. Iteration 1 A^-1*A deviation from orthogonality is 2.59D-15 for 2928 901. Error on total polarization charges = 0.01037 SCF Done: E(RwB97XD) = -1794.99735037 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 0.000002598 0.000002427 0.000002511 2 9 0.000001116 0.000001841 0.000001475 3 9 -0.000000393 -0.000000873 -0.000001474 4 8 -0.000001342 -0.000000533 0.000002147 5 7 0.000000950 -0.000000682 0.000000406 6 7 0.000003518 0.000000880 0.000002084 7 7 0.000001769 0.000000175 0.000000186 8 7 -0.000002485 0.000004967 -0.000007328 9 7 0.000001203 -0.000004826 0.000000032 10 6 0.000002273 -0.000005251 -0.000000607 11 6 0.000000244 0.000000119 -0.000002188 12 6 0.000002634 0.000000245 -0.000000758 13 6 -0.000002270 -0.000001758 0.000000052 14 6 0.000000317 0.000000703 0.000001261 15 6 -0.000001599 0.000000271 0.000000501 16 6 0.000002741 0.000000659 -0.000001078 17 6 -0.000001238 0.000000776 0.000001082 18 6 -0.000001780 -0.000001060 0.000005407 19 6 -0.000003420 0.000001493 -0.000006768 20 6 -0.000000769 0.000000006 0.000000995 21 6 0.000001785 -0.000000817 0.000000726 22 6 0.000001545 -0.000001790 -0.000001391 23 6 -0.000000010 -0.000002881 0.000000758 24 6 -0.000000921 -0.000001788 -0.000000313 25 6 0.000001561 -0.000002016 0.000000305 26 6 -0.000000613 0.000001382 -0.000001296 27 6 -0.000001142 0.000000146 -0.000000551 28 6 -0.000001871 0.000000410 0.000000810 29 6 -0.000001096 0.000000595 0.000000553 30 6 -0.000000213 0.000001649 -0.000000267 31 6 0.000000990 0.000000107 0.000002716 32 1 0.000001768 -0.000002728 -0.000000993 33 1 0.000001536 0.000000230 0.000000585 34 1 -0.000000851 0.000000215 -0.000002171 35 1 0.000000394 0.000001344 0.000001566 36 1 -0.000000066 0.000001231 0.000001222 37 1 0.000000602 0.000000219 0.000000624 38 1 0.000000918 -0.000000924 -0.000001160 39 1 -0.000001433 -0.000002054 -0.000001519 40 1 -0.000000753 -0.000001078 -0.000001422 41 1 -0.000001431 -0.000000332 -0.000000919 42 1 -0.000000816 0.000000923 -0.000000093 43 1 -0.000000125 0.000001990 0.000001167 44 1 0.000000946 0.000001304 0.000001045 45 1 0.000001544 0.000000236 0.000000944 46 1 -0.000002644 0.000001239 -0.000000180 47 1 -0.000001679 0.000002123 0.000000783 48 1 -0.000001993 0.000001487 0.000000531 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007328 RMS 0.000001808 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000006838 RMS 0.000000934 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 43 42 45 44 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 DE= 3.52D-10 DEPred=-2.71D-11 R=-1.30D+01 Trust test=-1.30D+01 RLast= 2.80D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 1 -1 0 0 0 0 0 ITU= -1 0 0 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 0 -1 0 0 0 -1 ITU= 0 0 0 -1 0 0 0 0 0 0 -1 0 1 -1 1 1 1 0 -1 0 ITU= 0 Eigenvalues --- 0.00012 0.00226 0.00248 0.00345 0.00445 Eigenvalues --- 0.00545 0.00782 0.00884 0.01192 0.01459 Eigenvalues --- 0.01498 0.01721 0.01882 0.01987 0.02091 Eigenvalues --- 0.02128 0.02155 0.02162 0.02173 0.02196 Eigenvalues --- 0.02206 0.02213 0.02230 0.02244 0.02259 Eigenvalues --- 0.02263 0.02274 0.02298 0.02329 0.02403 Eigenvalues --- 0.02534 0.02655 0.02979 0.03718 0.04179 Eigenvalues --- 0.04691 0.05026 0.05154 0.05378 0.05506 Eigenvalues --- 0.05587 0.05874 0.06114 0.06821 0.06908 Eigenvalues --- 0.07913 0.08115 0.08779 0.09377 0.12018 Eigenvalues --- 0.13570 0.13895 0.14962 0.15326 0.15679 Eigenvalues --- 0.15856 0.15910 0.15989 0.15997 0.16004 Eigenvalues --- 0.16028 0.16046 0.16109 0.16427 0.17083 Eigenvalues --- 0.18430 0.19327 0.19476 0.20198 0.21884 Eigenvalues --- 0.22036 0.22202 0.22861 0.23160 0.23362 Eigenvalues --- 0.23805 0.24270 0.24585 0.24694 0.24880 Eigenvalues --- 0.25090 0.25321 0.25701 0.26091 0.27482 Eigenvalues --- 0.27879 0.28654 0.29371 0.30037 0.30818 Eigenvalues --- 0.31563 0.32665 0.33600 0.34040 0.34478 Eigenvalues --- 0.34611 0.34697 0.34852 0.35162 0.35323 Eigenvalues --- 0.35502 0.35506 0.35570 0.35601 0.35676 Eigenvalues --- 0.35924 0.35993 0.36070 0.36279 0.37592 Eigenvalues --- 0.38198 0.39529 0.40013 0.40933 0.42143 Eigenvalues --- 0.42957 0.43326 0.44267 0.45302 0.45949 Eigenvalues --- 0.46107 0.46396 0.47113 0.47260 0.47761 Eigenvalues --- 0.48288 0.49186 0.49641 0.51286 0.51773 Eigenvalues --- 0.53097 0.53290 0.54191 0.55475 0.59427 Eigenvalues --- 0.62738 0.66069 1.28233 En-DIIS/RFO-DIIS IScMMF= 0 using points: 61 60 59 58 57 RFO step: Lambda=-3.70078479D-10. DidBck=T Rises=F RFO-DIIS coefs: 0.03902 0.23995 0.03978 0.70399 -0.02274 Iteration 1 RMS(Cart)= 0.00006702 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27539 0.00000 0.00000 0.00000 0.00000 3.27539 R2 3.24657 0.00000 0.00000 0.00000 0.00000 3.24657 R3 2.55986 0.00000 0.00000 0.00000 0.00000 2.55986 R4 2.54146 0.00000 0.00000 0.00000 0.00000 2.54146 R5 2.65407 0.00000 0.00000 0.00000 0.00000 2.65406 R6 1.84110 0.00000 0.00000 0.00000 0.00000 1.84110 R7 2.55558 0.00000 0.00000 0.00000 0.00001 2.55559 R8 2.54013 0.00000 0.00000 0.00000 0.00000 2.54013 R9 2.73568 0.00000 0.00000 0.00000 0.00000 2.73568 R10 2.49454 0.00000 0.00000 0.00000 0.00000 2.49454 R11 2.56896 0.00000 0.00000 0.00000 0.00001 2.56897 R12 2.49730 0.00000 0.00000 0.00000 0.00000 2.49730 R13 2.46223 0.00000 -0.00001 0.00000 -0.00001 2.46222 R14 2.60714 0.00001 0.00002 0.00000 0.00002 2.60716 R15 2.19181 0.00000 0.00000 0.00000 0.00000 2.19182 R16 2.04249 0.00000 0.00000 0.00000 0.00000 2.04249 R17 2.04181 0.00000 0.00000 0.00000 0.00000 2.04180 R18 2.93579 0.00000 0.00000 0.00000 0.00001 2.93579 R19 2.06050 0.00000 0.00000 0.00000 0.00000 2.06050 R20 2.06039 0.00000 0.00000 0.00000 0.00000 2.06040 R21 2.95523 0.00000 0.00000 0.00000 0.00000 2.95522 R22 2.88413 0.00000 0.00000 0.00000 0.00000 2.88413 R23 2.90171 0.00000 0.00000 0.00000 0.00000 2.90171 R24 2.84684 0.00000 -0.00001 0.00000 -0.00001 2.84683 R25 2.06380 0.00000 0.00000 0.00000 0.00000 2.06379 R26 2.06364 0.00000 0.00000 0.00000 0.00000 2.06364 R27 2.06424 0.00000 0.00000 0.00000 0.00000 2.06424 R28 2.06410 0.00000 0.00000 0.00000 0.00000 2.06410 R29 2.58135 0.00000 0.00000 0.00000 0.00000 2.58135 R30 2.04048 0.00000 0.00000 0.00000 0.00000 2.04049 R31 2.78673 0.00000 0.00000 0.00000 0.00000 2.78673 R32 2.71260 0.00000 -0.00001 0.00000 -0.00001 2.71258 R33 2.64609 0.00000 0.00000 0.00000 0.00000 2.64609 R34 2.64535 0.00000 0.00000 0.00000 0.00000 2.64535 R35 2.61841 0.00000 0.00000 0.00000 0.00000 2.61841 R36 2.04921 0.00000 0.00000 0.00000 0.00000 2.04922 R37 2.64503 0.00000 0.00000 0.00000 0.00000 2.64503 R38 2.04820 0.00000 0.00000 0.00000 0.00000 2.04820 R39 2.64400 0.00000 0.00000 0.00000 0.00000 2.64400 R40 2.61939 0.00000 0.00000 0.00000 0.00000 2.61939 R41 2.04843 0.00000 0.00000 0.00000 0.00000 2.04843 R42 2.04765 0.00000 0.00000 0.00000 0.00000 2.04765 R43 2.63380 0.00000 0.00000 0.00000 0.00000 2.63380 R44 2.63595 0.00000 0.00000 0.00000 -0.00001 2.63595 R45 2.61785 0.00000 0.00000 0.00000 0.00000 2.61785 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61717 0.00000 0.00000 0.00000 0.00000 2.61717 R48 2.62747 0.00000 0.00000 0.00000 0.00000 2.62746 R49 2.04688 0.00000 0.00000 0.00000 0.00000 2.04688 R50 2.61596 0.00000 0.00000 0.00000 0.00000 2.61597 R51 2.04730 0.00000 0.00000 0.00000 0.00000 2.04730 A1 1.56332 0.00000 0.00001 0.00000 0.00001 1.56332 A2 1.86064 0.00000 0.00000 0.00000 0.00000 1.86064 A3 1.91279 0.00000 0.00000 0.00000 0.00000 1.91280 A4 2.11298 0.00000 0.00000 0.00000 0.00000 2.11298 A5 2.25554 0.00000 0.00000 0.00000 0.00000 2.25553 A6 1.78838 0.00000 0.00000 0.00000 0.00000 1.78837 A7 1.78572 0.00000 0.00000 0.00000 0.00000 1.78572 A8 1.95766 0.00000 0.00000 0.00000 0.00000 1.95767 A9 2.00893 0.00000 0.00000 0.00000 0.00000 2.00893 A10 2.12277 0.00000 0.00000 0.00000 0.00000 2.12277 A11 2.15146 0.00000 0.00000 0.00000 0.00000 2.15146 A12 1.92894 0.00000 0.00000 0.00000 0.00000 1.92894 A13 2.14437 0.00000 0.00000 0.00000 0.00000 2.14437 A14 2.20985 0.00000 0.00000 0.00000 0.00000 2.20985 A15 1.95448 0.00000 0.00001 0.00000 0.00001 1.95449 A16 1.90065 0.00000 0.00000 0.00000 0.00000 1.90065 A17 1.86028 0.00000 0.00000 0.00000 0.00000 1.86028 A18 1.93133 0.00000 0.00000 0.00000 0.00000 1.93134 A19 1.91788 0.00000 -0.00001 0.00000 -0.00001 1.91787 A20 1.89709 0.00000 0.00000 0.00000 0.00000 1.89709 A21 1.91354 0.00000 -0.00001 0.00000 -0.00001 1.91354 A22 1.92945 0.00000 0.00000 0.00000 0.00000 1.92945 A23 1.86963 0.00000 0.00000 0.00000 0.00000 1.86964 A24 1.91501 0.00000 0.00000 0.00000 0.00000 1.91501 A25 1.90809 0.00000 0.00000 0.00000 0.00001 1.90810 A26 1.92753 0.00000 0.00001 0.00000 0.00000 1.92754 A27 1.94412 0.00000 0.00001 0.00000 0.00000 1.94412 A28 1.92664 0.00000 -0.00001 0.00000 -0.00001 1.92663 A29 1.88490 0.00000 0.00000 0.00000 0.00000 1.88490 A30 1.91483 0.00000 0.00001 0.00000 0.00001 1.91484 A31 1.90222 0.00000 0.00000 0.00000 0.00000 1.90222 A32 1.88995 0.00000 0.00000 0.00000 0.00000 1.88994 A33 1.92285 0.00000 0.00000 0.00000 0.00000 1.92285 A34 1.92531 0.00000 0.00000 0.00000 0.00000 1.92531 A35 1.92877 0.00000 0.00000 0.00000 0.00000 1.92877 A36 1.89867 0.00000 0.00000 0.00000 0.00000 1.89867 A37 1.89667 0.00000 0.00000 0.00000 0.00000 1.89667 A38 1.89083 0.00000 0.00000 0.00000 0.00000 1.89083 A39 1.98478 0.00000 0.00000 0.00000 0.00000 1.98477 A40 2.14638 0.00000 0.00001 0.00000 0.00001 2.14639 A41 2.15194 0.00000 -0.00001 0.00000 -0.00001 2.15193 A42 1.92595 0.00000 0.00000 0.00000 0.00000 1.92595 A43 2.10973 0.00000 0.00000 0.00000 0.00000 2.10973 A44 2.24728 0.00000 0.00000 0.00000 0.00000 2.24729 A45 1.99295 0.00000 0.00000 0.00000 0.00000 1.99295 A46 2.08176 0.00000 0.00000 0.00000 0.00000 2.08175 A47 2.20843 0.00000 0.00001 0.00000 0.00001 2.20844 A48 2.11336 0.00000 0.00000 0.00000 0.00000 2.11336 A49 2.09043 0.00000 0.00000 0.00000 0.00000 2.09043 A50 2.07939 0.00000 0.00000 0.00000 0.00000 2.07939 A51 2.10631 0.00000 0.00000 0.00000 0.00000 2.10631 A52 2.10029 0.00000 0.00000 0.00000 0.00000 2.10029 A53 2.07645 0.00000 0.00000 0.00000 0.00000 2.07645 A54 2.08794 0.00000 0.00000 0.00000 0.00000 2.08794 A55 2.09922 0.00000 0.00000 0.00000 0.00000 2.09922 A56 2.09599 0.00000 0.00000 0.00000 0.00000 2.09599 A57 2.09185 0.00000 0.00000 0.00000 0.00000 2.09185 A58 2.09286 0.00000 0.00000 0.00000 0.00000 2.09286 A59 2.09847 0.00000 0.00000 0.00000 0.00000 2.09847 A60 2.08788 0.00000 0.00000 0.00000 0.00000 2.08788 A61 2.09572 0.00000 0.00000 0.00000 0.00000 2.09572 A62 2.09958 0.00000 0.00000 0.00000 0.00000 2.09958 A63 2.10633 0.00000 0.00000 0.00000 0.00000 2.10633 A64 2.08526 0.00000 0.00000 0.00000 0.00000 2.08526 A65 2.09157 0.00000 0.00000 0.00000 0.00000 2.09157 A66 2.09924 0.00000 0.00000 0.00000 0.00000 2.09924 A67 2.13976 0.00000 0.00000 0.00000 0.00000 2.13976 A68 2.04377 0.00000 0.00000 0.00000 0.00000 2.04377 A69 2.09304 0.00000 0.00000 0.00000 0.00000 2.09304 A70 2.08884 0.00000 0.00000 0.00000 0.00000 2.08884 A71 2.10130 0.00000 0.00000 0.00000 0.00000 2.10130 A72 2.06891 0.00000 0.00000 0.00000 0.00000 2.06891 A73 2.07604 0.00000 0.00000 0.00000 0.00000 2.07604 A74 2.13824 0.00000 0.00000 0.00000 0.00000 2.13824 A75 2.06201 0.00000 0.00000 0.00000 0.00000 2.06201 A76 2.10255 0.00000 0.00000 0.00000 0.00000 2.10255 A77 2.11863 0.00000 0.00000 0.00000 0.00000 2.11863 A78 2.08163 0.00000 0.00000 0.00000 0.00000 2.08163 A79 2.11828 0.00000 0.00000 0.00000 0.00000 2.11828 A80 2.08327 0.00000 0.00000 0.00000 0.00000 2.08327 A81 2.08377 0.00000 0.00000 0.00000 0.00000 2.08377 A82 2.05169 0.00000 0.00000 0.00000 0.00000 2.05169 A83 2.14768 0.00000 0.00000 0.00000 0.00000 2.14768 A84 3.14151 0.00000 -0.00001 0.00000 -0.00001 3.14150 A85 3.14187 0.00000 0.00002 -0.00001 0.00001 3.14189 D1 0.00027 0.00000 -0.00001 0.00000 -0.00001 0.00026 D2 3.12762 0.00000 0.00001 0.00001 0.00001 3.12763 D3 0.00806 0.00000 0.00001 0.00000 0.00001 0.00807 D4 -3.11310 0.00000 0.00001 0.00000 0.00001 -3.11309 D5 1.26432 0.00000 0.00004 0.00000 0.00003 1.26435 D6 -0.84914 0.00000 0.00005 -0.00001 0.00004 -0.84909 D7 -2.95016 0.00000 0.00004 0.00000 0.00004 -2.95012 D8 0.00509 0.00000 -0.00001 0.00000 -0.00001 0.00508 D9 3.08668 0.00000 -0.00001 -0.00001 -0.00002 3.08665 D10 -0.00609 0.00000 0.00000 0.00000 0.00001 -0.00609 D11 -3.14017 0.00000 0.00001 0.00001 0.00002 -3.14015 D12 -3.08131 0.00000 0.00000 0.00001 0.00001 -3.08130 D13 0.06779 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0.00001 0.00002 2.04345 D51 -1.06628 0.00000 0.00002 0.00000 0.00002 -1.06626 D52 -2.13107 0.00000 0.00002 0.00001 0.00003 -2.13104 D53 1.04242 0.00000 0.00002 0.00000 0.00002 1.04244 D54 1.00705 0.00000 -0.00001 0.00000 -0.00002 1.00704 D55 3.10352 0.00000 -0.00001 0.00000 -0.00002 3.10351 D56 -1.08915 0.00000 -0.00001 0.00000 -0.00002 -1.08917 D57 -1.13154 0.00000 -0.00001 0.00000 -0.00001 -1.13155 D58 0.96493 0.00000 -0.00001 0.00000 -0.00001 0.96492 D59 3.05544 0.00000 -0.00001 0.00000 -0.00001 3.05543 D60 3.08502 0.00000 -0.00001 0.00000 -0.00001 3.08500 D61 -1.10170 0.00000 -0.00001 0.00000 -0.00001 -1.10171 D62 0.98881 0.00000 -0.00001 0.00000 -0.00001 0.98880 D63 2.36974 0.00000 -0.00009 0.00000 -0.00009 2.36966 D64 -0.78746 0.00000 -0.00006 0.00000 -0.00006 -0.78752 D65 -1.76451 0.00000 -0.00008 0.00000 -0.00008 -1.76460 D66 1.36148 0.00000 -0.00006 0.00000 -0.00006 1.36142 D67 0.30971 0.00000 -0.00008 0.00000 -0.00008 0.30962 D68 -2.84749 0.00000 -0.00006 0.00000 -0.00005 -2.84755 D69 -0.01465 0.00000 -0.00001 0.00000 -0.00001 -0.01466 D70 3.13765 0.00000 -0.00001 -0.00001 -0.00001 3.13763 D71 3.10445 0.00000 0.00000 0.00000 -0.00001 3.10444 D72 -0.02644 0.00000 -0.00001 -0.00001 -0.00001 -0.02645 D73 2.83199 0.00000 -0.00001 -0.00001 -0.00002 2.83197 D74 -0.30739 0.00000 -0.00001 -0.00001 -0.00001 -0.30741 D75 -0.32080 0.00000 -0.00001 -0.00001 -0.00001 -0.32082 D76 2.82300 0.00000 -0.00001 0.00000 -0.00001 2.82300 D77 3.13258 0.00000 0.00000 0.00001 0.00001 3.13259 D78 -0.02755 0.00000 0.00001 0.00000 0.00001 -0.02754 D79 -0.01121 0.00000 0.00000 0.00000 0.00000 -0.01121 D80 3.11185 0.00000 0.00000 0.00000 0.00000 3.11185 D81 -3.13622 0.00000 0.00000 -0.00001 -0.00001 -3.13623 D82 -0.00114 0.00000 0.00000 0.00000 -0.00001 -0.00115 D83 0.00754 0.00000 0.00000 0.00000 0.00000 0.00753 D84 -3.14057 0.00000 0.00000 0.00000 0.00000 -3.14057 D85 0.00728 0.00000 0.00000 0.00000 0.00000 0.00728 D86 3.13921 0.00000 0.00000 0.00000 -0.00001 3.13921 D87 -3.11603 0.00000 0.00000 0.00000 0.00000 -3.11602 D88 0.01591 0.00000 0.00000 0.00000 -0.00001 0.01590 D89 3.13798 0.00000 0.00000 0.00000 -0.00001 3.13797 D90 0.00040 0.00000 0.00000 0.00000 0.00000 0.00040 D91 0.00603 0.00000 0.00000 0.00000 0.00000 0.00603 D92 -3.13155 0.00000 0.00000 0.00000 0.00000 -3.13154 D93 3.14159 0.00000 0.00001 0.00000 0.00001 -3.14159 D94 0.00317 0.00000 0.00000 0.00000 0.00000 0.00317 D95 -0.00402 0.00000 0.00000 0.00000 0.00000 -0.00401 D96 3.14074 0.00000 0.00000 0.00000 0.00000 3.14074 D97 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 D98 -3.13507 0.00000 0.00000 0.00000 0.00000 -3.13507 D99 3.13840 0.00000 0.00000 0.00000 0.00000 3.13841 D100 0.00335 0.00000 0.00000 0.00000 0.00000 0.00335 D101 -3.10966 0.00000 0.00000 0.00000 0.00000 -3.10965 D102 0.02720 0.00000 0.00000 0.00000 0.00000 0.02720 D103 0.00176 0.00000 0.00000 0.00000 0.00001 0.00176 D104 3.13861 0.00000 0.00000 0.00000 0.00000 3.13861 D105 -0.02215 0.00000 0.00000 0.00000 0.00000 -0.02215 D106 3.10872 0.00000 0.00000 0.00000 0.00000 3.10872 D107 -3.13280 0.00000 0.00001 -0.00001 0.00000 -3.13280 D108 -0.00194 0.00000 0.00000 -0.00001 0.00000 -0.00194 D109 3.13917 0.00000 0.00000 0.00000 0.00000 3.13917 D110 -0.00043 0.00000 0.00000 0.00000 0.00000 -0.00043 D111 0.00235 0.00000 0.00000 0.00000 0.00000 0.00235 D112 -3.13725 0.00000 0.00000 0.00000 0.00000 -3.13725 D113 -3.14043 0.00000 0.00000 0.00000 0.00000 -3.14043 D114 0.00063 0.00000 0.00000 0.00000 0.00000 0.00062 D115 -0.00083 0.00000 0.00000 0.00000 0.00000 -0.00083 D116 3.14022 0.00000 0.00000 0.00000 0.00000 3.14022 D117 0.00069 0.00000 0.00000 0.00000 0.00000 0.00069 D118 3.14116 0.00000 0.00000 0.00000 0.00000 3.14116 D119 -3.14036 0.00000 0.00000 0.00000 0.00000 -3.14035 D120 0.00012 0.00000 0.00000 0.00000 0.00000 0.00012 D121 3.13177 0.00000 -0.00001 0.00000 0.00000 3.13177 D122 0.00072 0.00000 0.00000 0.00000 0.00000 0.00072 D123 -0.00873 0.00000 0.00000 0.00000 0.00000 -0.00873 D124 -3.13978 0.00000 0.00000 0.00000 0.00000 -3.13978 Item Value Threshold Converged? Maximum Force 0.000007 0.000002 NO RMS Force 0.000001 0.000001 YES Maximum Displacement 0.000287 0.000006 NO RMS Displacement 0.000067 0.000004 NO Predicted change in Energy=-4.500367D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992903 7.927705 6.677246 2 9 0 -2.007029 10.812338 2.835650 3 9 0 2.412028 9.469442 -0.000110 4 8 0 1.072982 8.393439 4.471210 5 7 0 1.117247 11.169694 5.084452 6 7 0 2.151752 10.906541 5.914766 7 7 0 2.699665 12.550831 4.462389 8 7 0 -0.511394 7.358172 6.486216 9 7 0 3.789822 4.281917 11.978574 10 6 0 3.071508 11.759305 5.503204 11 6 0 1.464078 12.145304 4.227300 12 6 0 -0.104894 10.396141 5.145316 13 6 0 -0.064489 9.169025 4.193430 14 6 0 -1.365202 8.319442 4.372155 15 6 0 -1.373757 7.104240 3.433527 16 6 0 -1.499391 7.859304 5.800353 17 6 0 -2.209264 7.235674 8.040539 18 6 0 -0.890952 7.007100 7.765323 19 6 0 2.997868 4.744262 11.268420 20 6 0 0.109682 6.428973 8.681386 21 6 0 -0.108385 6.398469 10.064214 22 6 0 0.832841 5.843631 10.916352 23 6 0 2.017522 5.316181 10.389609 24 6 0 2.251278 5.348914 9.010519 25 6 0 1.300590 5.902580 8.167325 26 6 0 0.062451 9.652388 2.751354 27 6 0 1.187974 9.325458 1.997134 28 6 0 1.313253 9.799680 0.701565 29 6 0 0.352936 10.600269 0.105804 30 6 0 -0.775605 10.932581 0.846859 31 6 0 -0.899273 10.457747 2.141290 32 1 0 4.042583 11.816626 5.974307 33 1 0 0.794617 12.524708 3.468813 34 1 0 0.904677 7.946528 5.320412 35 1 0 -2.219804 8.957029 4.135837 36 1 0 -2.757779 7.022066 8.945760 37 1 0 -1.011553 6.825603 10.485833 38 1 0 0.658265 5.825490 11.985908 39 1 0 3.169990 4.940411 8.605416 40 1 0 1.475400 5.924237 7.098170 41 1 0 1.961284 8.705437 2.430144 42 1 0 0.485440 10.953806 -0.909426 43 1 0 -1.558931 11.555856 0.432547 44 1 0 -0.946220 11.045171 4.900709 45 1 0 -0.210297 10.061433 6.177618 46 1 0 -0.494576 6.482332 3.614651 47 1 0 -2.270358 6.502874 3.599933 48 1 0 -1.365039 7.426653 2.389955 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.904174 0.000000 3 F 8.727962 5.419683 0.000000 4 O 4.649185 4.244125 4.789941 0.000000 5 N 5.471821 3.865995 5.515441 2.843522 0.000000 6 N 5.993523 5.175451 6.092516 3.092455 1.352358 7 N 7.660563 5.274619 5.430616 4.464313 2.190559 8 N 2.553184 5.243550 7.421340 2.764466 4.375513 9 N 9.348862 12.642901 13.126219 8.980331 10.105100 10 C 7.268881 5.814133 5.997070 4.048231 2.083779 11 C 6.607198 3.970148 5.092135 3.780071 1.344178 12 C 4.096411 3.020910 5.802506 2.419220 1.447659 13 C 4.035570 2.884009 4.879464 1.404470 2.488594 14 C 2.848914 2.997886 5.891237 2.441317 3.846279 15 C 3.717720 3.809000 5.631715 2.953870 5.045649 16 C 1.733263 4.215159 7.178935 2.944320 4.279952 17 C 1.718012 6.318568 9.539292 4.985344 5.939750 18 C 2.539611 6.326701 8.790606 4.078007 5.342950 19 C 8.191614 11.531790 12.233165 7.951336 9.113966 20 C 3.986077 7.607035 9.482280 4.744750 6.035525 21 C 4.704313 8.679817 10.820073 6.054521 7.004626 22 C 6.078627 9.902053 11.610749 6.935347 7.903094 23 C 6.760625 10.171875 11.196047 6.737144 7.951025 24 C 6.292516 9.279612 9.909391 5.591318 7.112068 25 C 4.975495 7.966984 8.981359 4.462897 6.105753 26 C 5.265202 2.373887 3.622780 2.358819 2.976266 27 C 6.429378 3.622425 2.346917 2.646307 3.596908 28 C 7.599739 4.074808 1.344883 4.030567 4.596201 29 C 7.843538 3.614756 2.351563 4.944223 5.069059 30 C 6.923807 2.342254 3.608203 4.795877 4.647183 31 C 5.599937 1.354619 4.065348 3.685063 3.638052 32 H 8.069442 6.888945 6.622812 4.774520 3.125372 33 H 6.765485 3.343999 4.897355 4.260243 2.133177 34 H 4.127043 4.781731 5.735794 0.974269 3.238775 35 H 2.848851 2.275507 6.230770 3.357462 4.114811 36 H 2.453899 7.229332 10.618152 6.047891 6.865009 37 H 4.432348 8.683912 11.343094 6.555843 7.251057 38 H 6.777332 10.756379 12.649850 7.952172 8.740783 39 H 7.114985 9.724775 9.754061 5.780354 7.444119 40 H 4.914956 7.361381 7.989451 3.627646 5.630112 41 H 6.571660 4.511206 2.587085 2.247749 3.718914 42 H 8.877712 4.500890 2.596523 5.987649 6.030951 43 H 7.363153 2.555095 4.506531 5.765296 5.380638 44 H 4.130810 2.333237 6.146444 3.360555 2.075371 45 H 3.541938 3.867927 6.737311 2.709397 2.045880 46 H 4.208353 4.652237 5.517034 2.615963 5.170073 47 H 3.467286 4.384626 6.609506 3.938436 5.954735 48 H 4.613227 3.474717 4.914431 3.348170 5.237597 6 7 8 9 10 6 N 0.000000 7 N 2.261261 0.000000 8 N 4.473233 6.431989 0.000000 9 N 9.129002 11.227485 7.624291 0.000000 10 C 1.320054 1.359440 5.759642 9.917546 0.000000 11 C 2.203400 1.321512 5.649940 11.283802 2.088243 12 C 2.438239 3.602032 3.345520 9.962227 3.475030 13 C 3.300558 4.376015 2.955635 9.967347 4.273119 14 C 4.630518 5.868215 2.474324 10.036608 5.726808 15 C 5.748326 6.878712 3.182304 10.375254 6.761182 16 C 4.757056 6.436820 1.302951 8.885038 6.015931 17 C 6.083800 8.071656 2.305143 7.760273 7.401882 18 C 5.280932 7.384772 1.379648 6.862052 6.587998 19 C 8.206778 10.361154 6.482047 1.159859 9.080417 20 C 5.645604 7.873062 2.463314 5.387461 6.876460 21 C 6.530608 8.781637 3.726327 4.831210 7.723541 22 C 7.237986 9.493430 4.871027 3.508705 8.325203 23 C 7.162008 9.377495 5.079529 2.595296 8.154856 24 C 6.362453 8.529604 4.247538 3.509267 7.353037 25 C 5.553209 7.738425 2.868477 4.832023 6.673449 26 C 3.993150 4.275923 4.420624 11.308264 4.589794 27 C 4.333189 4.331942 5.187478 11.481989 4.665173 28 C 5.394968 4.861560 6.538538 12.796486 5.476069 29 C 6.088808 5.318991 7.208878 13.881514 6.153530 30 C 5.852672 5.269563 6.681957 13.747347 6.096335 31 C 4.873324 4.766640 5.351280 12.525999 5.363173 32 H 2.099296 2.151367 6.393635 9.637788 1.080837 33 H 3.231558 2.148740 6.124008 12.220102 3.147828 34 H 3.266516 5.015755 1.926270 8.129241 4.389287 35 H 5.106436 6.101084 3.316518 10.930728 6.141696 36 H 6.955542 8.969479 3.347920 7.718644 8.262761 37 H 6.896028 9.101278 4.065799 5.634875 8.114148 38 H 8.056448 10.295673 5.827850 3.491321 9.113691 39 H 6.623527 8.677809 4.887654 3.492278 7.492044 40 H 5.165389 7.235877 2.525472 5.645539 6.256157 41 H 4.125982 4.411608 4.937710 10.680992 4.472405 42 H 7.024844 6.025752 8.283585 14.884005 6.961208 43 H 6.651729 5.946868 7.440752 14.657083 6.869783 44 H 3.262662 3.968831 4.036937 10.875103 4.124941 45 H 2.522414 4.196069 2.737428 9.113443 3.756042 46 H 5.645104 6.910030 3.002210 9.651586 6.643044 47 H 6.656259 7.875452 3.486563 10.576392 7.732273 48 H 6.074679 6.861050 4.184824 11.331530 6.938815 11 12 13 14 15 11 C 0.000000 12 C 2.522697 0.000000 13 C 3.346028 1.553555 0.000000 14 C 4.760570 2.549281 1.563837 0.000000 15 C 5.839153 3.921332 2.560268 1.535517 0.000000 16 C 5.443017 2.968035 2.521212 1.506480 2.487523 17 C 7.220713 4.774855 4.810213 3.917146 4.684005 18 C 6.668201 4.355217 4.256216 3.668888 4.359701 19 C 10.329826 8.891753 8.888872 8.909364 9.277185 20 C 7.372225 5.318670 5.261175 4.931392 5.495143 21 C 8.340762 6.338529 6.491841 6.137529 6.787141 22 C 9.211566 7.410098 7.553881 7.333999 7.902587 23 C 9.215056 7.603502 7.587608 7.528090 7.942606 24 C 8.348040 6.779811 6.569655 6.589187 6.879308 25 C 7.383910 5.594642 5.322118 5.229817 5.568210 26 C 3.218323 2.512415 1.526217 2.538097 3.003516 27 C 3.605746 3.567762 2.533151 3.629257 3.682323 28 C 4.237394 4.702535 3.806445 4.778960 4.684980 29 C 4.539659 5.064382 4.351022 5.133802 5.126152 30 C 4.232524 4.383418 3.849072 4.427622 4.658845 31 C 3.575572 3.107894 2.562996 3.125092 3.625055 32 H 3.131892 4.461678 5.200899 6.636364 7.615699 33 H 1.080476 2.854922 3.538890 4.813014 5.838198 34 H 4.374648 2.655277 1.924544 2.488094 3.075881 35 H 4.872828 2.750079 2.166482 1.092112 2.154499 36 H 8.144661 5.732849 5.869231 4.953818 5.683923 37 H 8.578881 6.487826 6.781068 6.303466 7.067096 38 H 10.039192 8.262382 8.510248 8.263380 8.882992 39 H 8.601657 7.243075 6.914379 7.064440 7.216386 40 H 6.851547 5.129219 4.619244 4.608382 4.789542 41 H 3.912757 3.807852 2.725408 3.871164 3.833159 42 H 5.363148 6.108960 5.433876 6.185455 6.094015 43 H 4.887349 5.066493 4.698357 5.102197 5.371876 44 H 2.733736 1.090368 2.190346 2.807937 4.226860 45 H 3.309046 1.090315 2.180517 2.761890 4.198650 46 H 6.023364 4.220508 2.781776 2.169510 1.092032 47 H 6.795337 4.715397 3.510905 2.171532 1.092348 48 H 5.800466 4.242386 2.824856 2.173981 1.092277 16 17 18 19 20 16 C 0.000000 17 C 2.431310 0.000000 18 C 2.226558 1.365993 0.000000 19 C 7.734895 6.613666 5.702197 0.000000 20 C 3.596570 2.537510 1.474676 4.227602 0.000000 21 C 4.716933 3.034776 2.503546 3.719586 1.400249 22 C 5.972914 4.411630 3.775461 2.453551 2.420879 23 C 6.316441 5.202720 4.266767 1.435438 2.792165 24 C 5.538479 4.939347 3.764797 2.453797 2.421010 25 C 4.155866 3.756632 2.486850 3.720114 1.399861 26 C 3.866638 6.243130 5.748600 10.258986 6.749660 27 C 4.882214 7.240937 6.555053 10.498563 7.364209 28 C 6.137887 8.534799 7.909089 11.834425 8.745730 29 C 6.585734 8.991406 8.551395 12.879926 9.539365 30 C 5.874180 8.214106 7.955366 12.694224 9.079980 31 C 4.527779 6.848282 6.598240 11.451469 7.747378 32 H 6.812058 8.021223 7.118921 8.895921 7.198805 33 H 5.697766 7.609064 7.193409 11.234925 8.049723 34 H 2.453058 4.195358 3.175593 7.072111 3.772418 35 H 2.120049 4.267303 4.329116 9.790060 5.699087 36 H 3.489713 1.079779 2.208778 6.611401 2.940065 37 H 4.822888 2.753567 2.729224 4.584745 2.161137 38 H 6.859518 5.077133 4.648615 2.675367 3.403675 39 H 6.179922 5.875686 4.633379 2.675761 3.403979 40 H 3.778650 4.023018 2.686504 4.593609 2.150934 41 H 4.904133 7.143543 6.283608 9.740664 6.905704 42 H 7.650923 10.059215 9.629237 13.898586 10.611267 43 H 6.517773 8.773166 8.654881 13.585962 9.854569 44 H 3.356352 5.095692 4.951270 9.788005 6.059515 45 H 2.579431 3.930809 3.508995 8.030000 4.423348 46 H 2.771822 4.805847 4.202448 8.590591 5.102919 47 H 2.697432 4.501079 4.416727 9.468507 5.611704 48 H 3.440356 5.716493 5.412519 10.249748 6.538522 21 22 23 24 25 21 C 0.000000 22 C 1.385601 0.000000 23 C 2.407635 1.399690 0.000000 24 C 2.789237 2.426707 1.399143 0.000000 25 C 2.414395 2.789160 2.407571 1.386120 0.000000 26 C 8.005941 9.042528 8.998217 7.904935 6.702745 27 C 8.679032 9.581320 9.337884 8.132103 7.056914 28 C 10.062231 10.964625 10.698409 9.472483 8.421706 29 C 10.818404 11.820485 11.681142 10.510680 9.378404 30 C 10.293832 11.396455 11.419701 10.343341 9.121443 31 C 8.937335 10.064393 10.147815 9.122086 7.867785 32 H 7.957028 8.390645 8.114897 7.366048 6.877776 33 H 9.046852 10.005203 10.067560 9.182831 8.135392 34 H 5.091801 5.978451 5.818410 4.709333 3.526951 35 H 6.793378 8.061469 8.385724 7.534693 6.162445 36 H 2.942635 4.261982 5.272403 5.281503 4.281304 37 H 1.084398 2.133402 3.385691 3.873400 3.401978 38 H 2.146850 1.083862 2.157579 3.408483 3.872997 39 H 3.873211 3.408592 2.157019 1.083981 2.147638 40 H 3.395687 3.872712 3.390752 2.142443 1.083569 41 H 8.239214 9.026574 8.651202 7.392677 6.419328 42 H 11.896407 12.887343 12.719995 11.529888 10.419538 43 H 11.021421 12.176216 12.282818 11.252796 9.998159 44 H 6.996827 8.149174 8.469540 7.717634 6.493472 45 H 5.341659 6.429120 6.724690 6.024327 4.851574 46 H 6.461659 7.448813 7.319194 6.159525 4.928040 47 H 6.817035 7.974612 8.117503 7.145016 5.828644 48 H 7.844144 8.946289 8.938136 7.824744 6.542659 26 27 28 29 30 26 C 0.000000 27 C 1.393748 0.000000 28 C 2.405792 1.385309 0.000000 29 C 2.825207 2.428901 1.384948 0.000000 30 C 2.443017 2.785968 2.380735 1.390395 0.000000 31 C 1.394882 2.378962 2.720502 2.394064 1.384310 32 H 5.559928 5.492960 6.270496 7.037922 7.091346 33 H 3.049760 3.543412 3.918216 3.899792 3.446027 34 H 3.196774 3.609139 4.993482 5.876981 5.634939 35 H 2.758443 4.040142 4.998678 5.055729 4.099499 36 H 7.296777 8.316128 9.604957 10.031197 9.209416 37 H 8.304599 9.118400 10.487219 11.129013 10.480113 38 H 10.013847 10.597452 11.981636 12.807366 12.337617 39 H 8.132008 8.174742 9.462073 10.593073 10.567356 40 H 5.898334 6.137710 7.480769 8.486365 8.320422 41 H 2.146033 1.081635 2.145997 3.402901 3.867496 42 H 3.908187 3.404873 2.147690 1.083161 2.162227 43 H 3.410122 3.868862 3.377271 2.162207 1.083386 44 H 2.752633 3.992862 4.928415 4.987671 4.059001 45 H 3.461357 4.469146 5.690068 6.121642 5.430973 46 H 3.332388 3.678410 4.770651 5.476102 5.248272 47 H 4.010177 4.742995 5.666721 5.989929 5.425496 48 H 2.668751 3.205877 3.956661 4.270904 3.875579 31 32 33 34 35 31 C 0.000000 32 H 6.400040 0.000000 33 H 2.983941 4.162711 0.000000 34 H 4.434781 5.025106 4.939663 0.000000 35 H 2.823858 7.125641 4.718049 3.490948 0.000000 36 H 7.845939 8.835285 8.537888 5.235586 5.212376 37 H 9.101454 8.414777 9.218493 5.622275 6.806269 38 H 10.990916 9.137104 10.836929 6.999168 8.928239 39 H 9.422569 7.413938 9.463014 4.995961 8.072189 40 H 7.124777 6.524856 7.563195 2.752418 5.623858 41 H 3.367019 5.154841 4.126352 3.169544 4.522631 42 H 3.386795 7.796378 4.661792 6.930395 6.063015 43 H 2.135601 7.883911 3.961915 6.556511 4.572199 44 H 2.821642 5.160999 2.696270 3.633670 2.562690 45 H 4.113842 4.605325 3.796735 2.539841 3.070293 46 H 4.258931 7.389755 6.180096 2.647905 3.061401 47 H 4.432666 8.586433 6.758235 3.889092 2.512494 48 H 3.076736 7.833378 5.640763 3.742922 2.474021 36 37 38 39 40 36 H 0.000000 37 H 2.336606 0.000000 38 H 4.726907 2.457386 0.000000 39 H 6.291865 4.957340 4.303471 0.000000 40 H 4.747486 4.298099 4.956556 2.472112 0.000000 41 H 8.219279 8.790089 10.065018 7.332828 5.455421 42 H 11.095123 12.212084 13.878730 11.571514 9.507796 43 H 9.719428 11.124004 13.085611 11.529205 9.238659 44 H 5.985779 7.000188 8.945361 8.242337 6.075939 45 H 4.836324 5.447322 7.241122 6.598894 4.561291 46 H 5.816711 6.899148 8.475756 6.380776 4.040691 47 H 5.393052 7.007451 8.908438 7.556026 5.157828 48 H 6.714313 8.125851 9.936791 8.085780 5.700231 41 42 43 44 45 41 H 0.000000 42 H 4.287891 0.000000 43 H 4.950474 2.518494 0.000000 44 H 4.475671 5.984620 4.538798 0.000000 45 H 4.538507 7.176808 6.087524 1.771954 0.000000 46 H 3.518025 6.435976 6.082703 4.762082 4.411301 47 H 4.911872 6.909380 6.005920 4.906915 4.853004 48 H 3.563892 5.172137 4.573768 4.424135 4.756247 46 47 48 46 H 0.000000 47 H 1.775962 0.000000 48 H 1.774634 1.771162 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2319116 0.0729734 0.0655472 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.4777514915 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4352952701 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-13308.chk" B after Tr= -0.000029 0.000020 -0.000010 Rot= 1.000000 0.000000 0.000000 0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 7.11D-15 for 3651. Iteration 1 A*A^-1 deviation from orthogonality is 2.48D-15 for 3624 149. Iteration 1 A^-1*A deviation from unit magnitude is 7.11D-15 for 3651. Iteration 1 A^-1*A deviation from orthogonality is 2.47D-15 for 3670 3571. Error on total polarization charges = 0.01037 SCF Done: E(RwB97XD) = -1794.99735037 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 0.000000222 0.000001998 0.000001165 2 9 0.000000755 0.000001793 0.000001334 3 9 -0.000001140 -0.000000638 -0.000001007 4 8 -0.000000373 -0.000001099 0.000000625 5 7 0.000001148 -0.000000997 0.000000216 6 7 0.000001798 -0.000000848 -0.000001295 7 7 0.000003275 -0.000001098 0.000000359 8 7 -0.000000044 0.000000529 0.000000602 9 7 -0.000000529 -0.000003100 -0.000002126 10 6 0.000002019 -0.000001579 -0.000000652 11 6 0.000001466 -0.000001315 0.000000469 12 6 0.000000918 -0.000000045 0.000000391 13 6 -0.000000361 0.000000965 0.000000491 14 6 -0.000000576 0.000001098 0.000000826 15 6 -0.000001655 0.000001526 0.000000568 16 6 -0.000000463 0.000001102 0.000000315 17 6 -0.000000181 0.000001136 0.000000621 18 6 -0.000000243 0.000000528 0.000000196 19 6 0.000000528 -0.000002413 -0.000001550 20 6 0.000000105 -0.000000292 0.000000268 21 6 0.000000469 -0.000000444 -0.000000108 22 6 0.000001149 -0.000001302 -0.000000834 23 6 -0.000000767 -0.000001577 -0.000001067 24 6 -0.000000509 -0.000001852 -0.000000782 25 6 -0.000000290 -0.000001037 -0.000000838 26 6 -0.000000456 0.000000599 0.000000239 27 6 -0.000000251 0.000000127 -0.000000675 28 6 -0.000001625 -0.000000002 0.000000615 29 6 -0.000000685 0.000000775 -0.000000059 30 6 -0.000000242 0.000001336 0.000000570 31 6 -0.000000438 0.000001490 0.000001296 32 1 0.000002195 -0.000002364 -0.000001109 33 1 0.000001337 0.000000022 -0.000000238 34 1 -0.000000485 0.000000014 -0.000000998 35 1 -0.000000181 0.000002054 0.000000966 36 1 0.000000654 0.000001487 0.000000926 37 1 0.000000877 0.000000157 0.000000221 38 1 0.000000861 -0.000001219 -0.000000543 39 1 -0.000001051 -0.000002257 -0.000001596 40 1 -0.000001055 -0.000000945 -0.000000860 41 1 -0.000001221 -0.000000416 -0.000000812 42 1 -0.000001036 0.000000807 0.000000307 43 1 -0.000000129 0.000001900 0.000001152 44 1 0.000001087 0.000001032 0.000000644 45 1 0.000001171 0.000000274 0.000000420 46 1 -0.000002011 0.000000733 0.000000049 47 1 -0.000002104 0.000001888 0.000000774 48 1 -0.000001931 0.000001467 0.000000526 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003275 RMS 0.000001121 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000001081 RMS 0.000000225 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 43 42 45 44 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 DE= -2.63D-10 DEPred=-4.50D-10 R= 5.85D-01 Trust test= 5.85D-01 RLast= 2.69D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 1 -1 0 0 0 0 ITU= 0 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 0 -1 0 0 0 ITU= -1 0 0 0 -1 0 0 0 0 0 0 -1 0 1 -1 1 1 1 0 -1 ITU= 0 0 Eigenvalues --- 0.00112 0.00207 0.00266 0.00398 0.00458 Eigenvalues --- 0.00612 0.00750 0.00851 0.01225 0.01567 Eigenvalues --- 0.01808 0.01903 0.02012 0.02020 0.02081 Eigenvalues --- 0.02143 0.02157 0.02164 0.02189 0.02209 Eigenvalues --- 0.02213 0.02220 0.02235 0.02245 0.02267 Eigenvalues --- 0.02278 0.02284 0.02334 0.02377 0.02430 Eigenvalues --- 0.02617 0.02882 0.03068 0.04155 0.04306 Eigenvalues --- 0.04774 0.05119 0.05179 0.05477 0.05574 Eigenvalues --- 0.05616 0.05842 0.06221 0.06497 0.07167 Eigenvalues --- 0.07942 0.08378 0.08803 0.09370 0.12507 Eigenvalues --- 0.13898 0.14621 0.15089 0.15429 0.15696 Eigenvalues --- 0.15835 0.15928 0.15999 0.16003 0.16013 Eigenvalues --- 0.16052 0.16064 0.16112 0.16676 0.17783 Eigenvalues --- 0.18622 0.19679 0.20635 0.21886 0.21951 Eigenvalues --- 0.22247 0.22679 0.22845 0.23134 0.23440 Eigenvalues --- 0.23788 0.24220 0.24687 0.24812 0.24911 Eigenvalues --- 0.25198 0.25553 0.25889 0.26798 0.27375 Eigenvalues --- 0.28794 0.29004 0.30492 0.30735 0.32095 Eigenvalues --- 0.32418 0.33310 0.34339 0.34483 0.34580 Eigenvalues --- 0.34769 0.34868 0.35024 0.35374 0.35500 Eigenvalues --- 0.35508 0.35562 0.35600 0.35693 0.35753 Eigenvalues --- 0.36007 0.36077 0.36405 0.37368 0.37522 Eigenvalues --- 0.38713 0.39859 0.40729 0.41586 0.42872 Eigenvalues --- 0.43236 0.43636 0.44513 0.45176 0.45953 Eigenvalues --- 0.46496 0.46920 0.47148 0.47633 0.48084 Eigenvalues --- 0.48580 0.49919 0.50123 0.51474 0.51932 Eigenvalues --- 0.53339 0.53750 0.54644 0.55805 0.59735 Eigenvalues --- 0.63525 0.67286 1.28893 En-DIIS/RFO-DIIS IScMMF= 0 using points: 62 61 60 59 58 RFO step: Lambda=-2.58386287D-11. DidBck=T Rises=F RFO-DIIS coefs: 0.03298 0.03887 0.27208 0.08112 0.57494 Iteration 1 RMS(Cart)= 0.00001697 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27539 0.00000 0.00000 0.00000 0.00000 3.27539 R2 3.24657 0.00000 0.00000 0.00000 0.00000 3.24657 R3 2.55986 0.00000 0.00000 0.00000 0.00000 2.55986 R4 2.54146 0.00000 0.00000 0.00000 0.00000 2.54146 R5 2.65406 0.00000 0.00000 0.00000 0.00000 2.65407 R6 1.84110 0.00000 0.00000 0.00000 0.00000 1.84110 R7 2.55559 0.00000 0.00000 0.00000 0.00000 2.55559 R8 2.54013 0.00000 0.00000 0.00000 0.00000 2.54013 R9 2.73568 0.00000 0.00000 0.00000 0.00000 2.73568 R10 2.49454 0.00000 0.00000 0.00000 0.00000 2.49454 R11 2.56897 0.00000 0.00000 0.00000 0.00000 2.56897 R12 2.49730 0.00000 0.00000 0.00000 0.00000 2.49730 R13 2.46222 0.00000 0.00000 0.00000 0.00000 2.46222 R14 2.60716 0.00000 0.00000 0.00000 0.00000 2.60716 R15 2.19182 0.00000 0.00000 0.00000 0.00000 2.19181 R16 2.04249 0.00000 0.00000 0.00000 0.00000 2.04249 R17 2.04180 0.00000 0.00000 0.00000 0.00000 2.04181 R18 2.93579 0.00000 0.00000 0.00000 0.00000 2.93579 R19 2.06050 0.00000 0.00000 0.00000 0.00000 2.06050 R20 2.06040 0.00000 0.00000 0.00000 0.00000 2.06040 R21 2.95522 0.00000 0.00000 0.00000 0.00000 2.95522 R22 2.88413 0.00000 0.00000 0.00000 0.00000 2.88413 R23 2.90171 0.00000 0.00000 0.00000 0.00000 2.90170 R24 2.84683 0.00000 0.00000 0.00000 0.00000 2.84684 R25 2.06379 0.00000 0.00000 0.00000 0.00000 2.06379 R26 2.06364 0.00000 0.00000 0.00000 0.00000 2.06364 R27 2.06424 0.00000 0.00000 0.00000 0.00000 2.06424 R28 2.06410 0.00000 0.00000 0.00000 0.00000 2.06410 R29 2.58135 0.00000 0.00000 0.00000 0.00000 2.58135 R30 2.04049 0.00000 0.00000 0.00000 0.00000 2.04049 R31 2.78673 0.00000 0.00000 0.00000 0.00000 2.78674 R32 2.71258 0.00000 0.00000 0.00000 0.00000 2.71259 R33 2.64609 0.00000 0.00000 0.00000 0.00000 2.64609 R34 2.64535 0.00000 0.00000 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Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000087 0.000006 NO RMS Displacement 0.000017 0.000004 NO Predicted change in Energy=-3.768540D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992905 7.927698 6.677251 2 9 0 -2.007015 10.812352 2.835656 3 9 0 2.412029 9.469424 -0.000109 4 8 0 1.072981 8.393443 4.471222 5 7 0 1.117246 11.169705 5.084437 6 7 0 2.151755 10.906561 5.914748 7 7 0 2.699657 12.550844 4.462359 8 7 0 -0.511392 7.358183 6.486227 9 7 0 3.789812 4.281890 11.978579 10 6 0 3.071507 11.759326 5.503177 11 6 0 1.464070 12.145309 4.227277 12 6 0 -0.104895 10.396152 5.145312 13 6 0 -0.064488 9.169031 4.193435 14 6 0 -1.365202 8.319451 4.372164 15 6 0 -1.373759 7.104249 3.433537 16 6 0 -1.499391 7.859311 5.800361 17 6 0 -2.209266 7.235660 8.040541 18 6 0 -0.890951 7.007100 7.765330 19 6 0 2.997866 4.744244 11.268423 20 6 0 0.109683 6.428971 8.681392 21 6 0 -0.108392 6.398445 10.064219 22 6 0 0.832833 5.843603 10.916355 23 6 0 2.017521 5.316170 10.389612 24 6 0 2.251285 5.348923 9.010525 25 6 0 1.300598 5.902593 8.167332 26 6 0 0.062455 9.652387 2.751357 27 6 0 1.187977 9.325451 1.997136 28 6 0 1.313255 9.799669 0.701566 29 6 0 0.352941 10.600260 0.105803 30 6 0 -0.775595 10.932581 0.846861 31 6 0 -0.899265 10.457752 2.141293 32 1 0 4.042584 11.816653 5.974274 33 1 0 0.794605 12.524705 3.468787 34 1 0 0.904666 7.946529 5.320420 35 1 0 -2.219803 8.957040 4.135845 36 1 0 -2.757782 7.022041 8.945759 37 1 0 -1.011567 6.825565 10.485837 38 1 0 0.658250 5.825444 11.985910 39 1 0 3.170003 4.940432 8.605422 40 1 0 1.475414 5.924264 7.098178 41 1 0 1.961285 8.705427 2.430147 42 1 0 0.485445 10.953793 -0.909428 43 1 0 -1.558918 11.555859 0.432549 44 1 0 -0.946221 11.045179 4.900697 45 1 0 -0.210297 10.061454 6.177617 46 1 0 -0.494579 6.482339 3.614660 47 1 0 -2.270361 6.502885 3.599944 48 1 0 -1.365041 7.426660 2.389964 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.904189 0.000000 3 F 8.727965 5.419683 0.000000 4 O 4.649185 4.244122 4.789947 0.000000 5 N 5.471838 3.865970 5.515436 2.843523 0.000000 6 N 5.993544 5.175427 6.092506 3.092455 1.352357 7 N 7.660581 5.274588 5.430608 4.464318 2.190560 8 N 2.553183 5.243553 7.421340 2.764461 4.375520 9 N 9.348863 12.642910 13.126224 8.980336 10.105137 10 C 7.268901 5.814105 5.997059 4.048234 2.083779 11 C 6.607212 3.970115 5.092129 3.780074 1.344178 12 C 4.096426 3.020893 5.802507 2.419221 1.447660 13 C 4.035576 2.884004 4.879466 1.404471 2.488590 14 C 2.848915 2.997889 5.891238 2.441317 3.846275 15 C 3.717712 3.809003 5.631711 2.953871 5.045643 16 C 1.733262 4.215165 7.178936 2.944318 4.279958 17 C 1.718012 6.318581 9.539294 4.985343 5.939776 18 C 2.539612 6.326708 8.790606 4.078005 5.342970 19 C 8.191616 11.531796 12.233165 7.951337 9.113998 20 C 3.986078 7.607041 9.482279 4.744748 6.035548 21 C 4.704315 8.679831 10.820080 6.054524 7.004665 22 C 6.078629 9.902066 11.610755 6.935351 7.903134 23 C 6.760627 10.171881 11.196047 6.737144 7.951054 24 C 6.292518 9.279611 9.909384 5.591312 7.112083 25 C 4.975496 7.966983 8.981351 4.462888 6.105762 26 C 5.265209 2.373886 3.622780 2.358821 2.976256 27 C 6.429383 3.622425 2.346917 2.646311 3.596902 28 C 7.599743 4.074807 1.344885 4.030572 4.596191 29 C 7.843545 3.614757 2.351564 4.944227 5.069045 30 C 6.923817 2.342254 3.608204 4.795879 4.647164 31 C 5.599948 1.354618 4.065349 3.685063 3.638033 32 H 8.069465 6.888917 6.622797 4.774523 3.125372 33 H 6.765498 3.343962 4.897351 4.260246 2.133178 34 H 4.127034 4.781724 5.735798 0.974268 3.238787 35 H 2.848856 2.275512 6.230772 3.357462 4.114804 36 H 2.453900 7.229348 10.618154 6.047890 6.865039 37 H 4.432350 8.683931 11.343107 6.555850 7.251105 38 H 6.777335 10.756396 12.649861 7.952179 8.740832 39 H 7.114987 9.724770 9.754048 5.780345 7.444125 40 H 4.914957 7.361373 7.989436 3.627629 5.630105 41 H 6.571664 4.511206 2.587084 2.247756 3.718915 42 H 8.877718 4.500890 2.596524 5.987653 6.030937 43 H 7.363164 2.555096 4.506532 5.765298 5.380617 44 H 4.130830 2.333214 6.146442 3.360555 2.075370 45 H 3.541957 3.867912 6.737313 2.709399 2.045882 46 H 4.208344 4.652239 5.517029 2.615963 5.170071 47 H 3.467273 4.384632 6.609502 3.938436 5.954730 48 H 4.613221 3.474721 4.914427 3.348173 5.237587 6 7 8 9 10 6 N 0.000000 7 N 2.261260 0.000000 8 N 4.473246 6.431999 0.000000 9 N 9.129049 11.227538 7.624294 0.000000 10 C 1.320054 1.359440 5.759654 9.917603 0.000000 11 C 2.203399 1.321514 5.649946 11.283844 2.088243 12 C 2.438241 3.602032 3.345527 9.962253 3.475031 13 C 3.300555 4.376012 2.955636 9.967359 4.273116 14 C 4.630518 5.868212 2.474327 10.036614 5.726807 15 C 5.748325 6.878706 3.182307 10.375255 6.761179 16 C 4.757067 6.436827 1.302952 8.885043 6.015941 17 C 6.083833 8.071685 2.305142 7.760273 7.401914 18 C 5.280958 7.384795 1.379648 6.862054 6.588025 19 C 8.206819 10.361198 6.482049 1.159858 9.080465 20 C 5.645635 7.873090 2.463315 5.387462 6.876492 21 C 6.530657 8.781684 3.726329 4.831209 7.723594 22 C 7.238037 9.493482 4.871030 3.508702 8.325260 23 C 7.162046 9.377535 5.079531 2.595297 8.154900 24 C 6.362475 8.529626 4.247539 3.509269 7.353062 25 C 5.553225 7.738439 2.868478 4.832025 6.673467 26 C 3.993140 4.275911 4.420625 11.308273 4.589782 27 C 4.333181 4.331935 5.187479 11.481997 4.665164 28 C 5.394956 4.861547 6.538539 12.796493 5.476054 29 C 6.088792 5.318969 7.208879 13.881523 6.153509 30 C 5.852652 5.269534 6.681959 13.747356 6.096309 31 C 4.873306 4.766615 5.351282 12.526009 5.363150 32 H 2.099296 2.151366 6.393649 9.637854 1.080837 33 H 3.231558 2.148742 6.124012 12.220140 3.147829 34 H 3.266534 5.015773 1.926260 8.129251 4.389307 35 H 5.106432 6.101076 3.316521 10.930736 6.141691 36 H 6.955579 8.969514 3.347918 7.718641 8.262799 37 H 6.896085 9.101335 4.065801 5.634873 8.114209 38 H 8.056508 10.295736 5.827853 3.491316 9.113759 39 H 6.623538 8.677821 4.887655 3.492282 7.492059 40 H 5.165387 7.235874 2.525471 5.645542 6.256156 41 H 4.125980 4.411611 4.937711 10.680999 4.472404 42 H 7.024827 6.025728 8.283587 14.884013 6.961185 43 H 6.651706 5.946834 7.440754 14.657093 6.869753 44 H 3.262663 3.968828 4.036945 10.875132 4.124939 45 H 2.522419 4.196071 2.737439 9.113473 3.756046 46 H 5.645107 6.910029 3.002213 9.651586 6.643046 47 H 6.656260 7.875446 3.486566 10.576391 7.732272 48 H 6.074674 6.861039 4.184827 11.331532 6.938807 11 12 13 14 15 11 C 0.000000 12 C 2.522695 0.000000 13 C 3.346023 1.553553 0.000000 14 C 4.760563 2.549278 1.563837 0.000000 15 C 5.839143 3.921328 2.560266 1.535516 0.000000 16 C 5.443021 2.968041 2.521214 1.506481 2.487521 17 C 7.220737 4.774876 4.810220 3.917147 4.683997 18 C 6.668219 4.355233 4.256221 3.668890 4.359698 19 C 10.329861 8.891775 8.888880 8.909369 9.277185 20 C 7.372248 5.318687 5.261181 4.931395 5.495142 21 C 8.340802 6.338557 6.491854 6.137534 6.787139 22 C 9.211609 7.410127 7.553894 7.334005 7.902585 23 C 9.215087 7.603522 7.587616 7.528094 7.942606 24 C 8.348056 6.779821 6.569656 6.589189 6.879310 25 C 7.383920 5.594648 5.322117 5.229818 5.568211 26 C 3.218311 2.512412 1.526217 2.538097 3.003513 27 C 3.605739 3.567762 2.533153 3.629258 3.682320 28 C 4.237382 4.702533 3.806446 4.778960 4.684976 29 C 4.539639 5.064377 4.351023 5.133803 5.126149 30 C 4.232496 4.383410 3.849071 4.427623 4.658843 31 C 3.575545 3.107884 2.562994 3.125094 3.625055 32 H 3.131892 4.461679 5.200897 6.636364 7.615699 33 H 1.080477 2.854921 3.538885 4.813005 5.838184 34 H 4.374660 2.655283 1.924543 2.488085 3.075872 35 H 4.872817 2.750074 2.166481 1.092112 2.154498 36 H 8.144691 5.732873 5.869240 4.953819 5.683913 37 H 8.578930 6.487862 6.781085 6.303472 7.067092 38 H 10.039245 8.262418 8.510264 8.263387 8.882989 39 H 8.601664 7.243079 6.914377 7.064441 7.216389 40 H 6.851540 5.129214 4.619236 4.608381 4.789545 41 H 3.912759 3.807856 2.725413 3.871166 3.833156 42 H 5.363129 6.108956 5.433877 6.185456 6.094012 43 H 4.887317 5.066482 4.698355 5.102199 5.371876 44 H 2.733730 1.090368 2.190343 2.807933 4.226852 45 H 3.309046 1.090315 2.180517 2.761891 4.198652 46 H 6.023358 4.220507 2.781775 2.169511 1.092033 47 H 6.795327 4.715393 3.510903 2.171531 1.092348 48 H 5.800451 4.242380 2.824854 2.173980 1.092277 16 17 18 19 20 16 C 0.000000 17 C 2.431310 0.000000 18 C 2.226559 1.365993 0.000000 19 C 7.734899 6.613668 5.702199 0.000000 20 C 3.596572 2.537511 1.474677 4.227604 0.000000 21 C 4.716936 3.034777 2.503547 3.719587 1.400249 22 C 5.972917 4.411632 3.775463 2.453551 2.420880 23 C 6.316444 5.202721 4.266768 1.435438 2.792165 24 C 5.538481 4.939349 3.764799 2.453797 2.421011 25 C 4.155867 3.756633 2.486851 3.720115 1.399861 26 C 3.866641 6.243137 5.748604 10.258991 6.749664 27 C 4.882216 7.240941 6.555055 10.498567 7.364211 28 C 6.137888 8.534802 7.909091 11.834428 8.745731 29 C 6.585736 8.991413 8.551398 12.879931 9.539369 30 C 5.874184 8.214114 7.955371 12.694230 9.079984 31 C 4.527783 6.848292 6.598246 11.451475 7.747383 32 H 6.812069 8.021258 7.118950 8.895977 7.198842 33 H 5.697768 7.609085 7.193424 11.234956 8.049742 34 H 2.453048 4.195351 3.175587 7.072118 3.772415 35 H 2.120052 4.267308 4.329120 9.790066 5.699092 36 H 3.489713 1.079779 2.208777 6.611401 2.940064 37 H 4.822892 2.753568 2.729224 4.584745 2.161136 38 H 6.859522 5.077135 4.648617 2.675366 3.403676 39 H 6.179924 5.875687 4.633381 2.675761 3.403980 40 H 3.778650 4.023018 2.686505 4.593610 2.150934 41 H 4.904135 7.143545 6.283609 9.740667 6.905705 42 H 7.650926 10.059221 9.629241 13.898590 10.611270 43 H 6.517778 8.773176 8.654887 13.585969 9.854575 44 H 3.356359 5.095718 4.951289 9.788030 6.059535 45 H 2.579441 3.930836 3.509017 8.030027 4.423371 46 H 2.771821 4.805837 4.202444 8.590589 5.102916 47 H 2.697430 4.501066 4.416723 9.468506 5.611701 48 H 3.440356 5.716486 5.412517 10.249748 6.538521 21 22 23 24 25 21 C 0.000000 22 C 1.385601 0.000000 23 C 2.407635 1.399689 0.000000 24 C 2.789237 2.426707 1.399143 0.000000 25 C 2.414395 2.789160 2.407572 1.386121 0.000000 26 C 8.005952 9.042539 8.998222 7.904932 6.702741 27 C 8.679041 9.581329 9.337887 8.132098 7.056908 28 C 10.062239 10.964633 10.698410 9.472477 8.421699 29 C 10.818415 11.820496 11.681146 10.510676 9.378399 30 C 10.293844 11.396467 11.419706 10.343339 9.121440 31 C 8.937348 10.064405 10.147821 9.122085 7.867783 32 H 7.957086 8.390709 8.114948 7.366078 6.877798 33 H 9.046888 10.005242 10.067588 9.182844 8.135400 34 H 5.091805 5.978457 5.818414 4.709333 3.526946 35 H 6.793385 8.061477 8.385730 7.534696 6.162448 36 H 2.942634 4.261981 5.272403 5.281503 4.281304 37 H 1.084398 2.133402 3.385691 3.873399 3.401977 38 H 2.146851 1.083862 2.157578 3.408482 3.872997 39 H 3.873211 3.408592 2.157019 1.083981 2.147639 40 H 3.395686 3.872712 3.390752 2.142444 1.083568 41 H 8.239222 9.026582 8.651203 7.392672 6.419321 42 H 11.896418 12.887353 12.719999 11.529884 10.419533 43 H 11.021434 12.176229 12.282824 11.252795 9.998156 44 H 6.996860 8.149207 8.469563 7.717646 6.493481 45 H 5.341693 6.429155 6.724716 6.024343 4.851587 46 H 6.461654 7.448809 7.319192 6.159525 4.928040 47 H 6.817028 7.974606 8.117501 7.145019 5.828648 48 H 7.844143 8.946288 8.938135 7.824745 6.542659 26 27 28 29 30 26 C 0.000000 27 C 1.393748 0.000000 28 C 2.405792 1.385308 0.000000 29 C 2.825208 2.428902 1.384949 0.000000 30 C 2.443017 2.785968 2.380734 1.390395 0.000000 31 C 1.394882 2.378963 2.720502 2.394065 1.384310 32 H 5.559916 5.492949 6.270479 7.037899 7.091319 33 H 3.049748 3.543406 3.918205 3.899771 3.445996 34 H 3.196772 3.609142 4.993484 5.876982 5.634937 35 H 2.758445 4.040144 4.998679 5.055731 4.099502 36 H 7.296785 8.316133 9.604961 10.031204 9.209427 37 H 8.304615 9.118414 10.487232 11.129030 10.480130 38 H 10.013862 10.597465 11.981649 12.807381 12.337633 39 H 8.132001 8.174733 9.462062 10.593064 10.567349 40 H 5.898322 6.137696 7.480755 8.486353 8.320411 41 H 2.146034 1.081634 2.145996 3.402901 3.867496 42 H 3.908187 3.404874 2.147691 1.083161 2.162226 43 H 3.410122 3.868862 3.377270 2.162207 1.083386 44 H 2.752628 3.992860 4.928410 4.987663 4.058988 45 H 3.461356 4.469148 5.690068 6.121639 5.430966 46 H 3.332384 3.678406 4.770646 5.476098 5.248271 47 H 4.010174 4.742992 5.666717 5.989926 5.425495 48 H 2.668747 3.205873 3.956656 4.270901 3.875577 31 32 33 34 35 31 C 0.000000 32 H 6.400017 0.000000 33 H 2.983912 4.162711 0.000000 34 H 4.434778 5.025127 4.939671 0.000000 35 H 2.823861 7.125637 4.718036 3.490940 0.000000 36 H 7.845951 8.835327 8.537915 5.235579 5.212381 37 H 9.101473 8.414844 9.218538 5.622281 6.806279 38 H 10.990933 9.137181 10.836977 6.999177 8.928248 39 H 9.422564 7.413957 9.463019 4.995959 8.072191 40 H 7.124767 6.524857 7.563187 2.752405 5.623858 41 H 3.367020 5.154839 4.126354 3.169550 4.522634 42 H 3.386795 7.796352 4.661771 6.930396 6.063016 43 H 2.135601 7.883880 3.961878 6.556508 4.572202 44 H 2.821628 5.160999 2.696264 3.633673 2.562682 45 H 4.113834 4.605331 3.796735 2.539849 3.070289 46 H 4.258931 7.389759 6.180087 2.647897 3.061402 47 H 4.432667 8.586434 6.758220 3.889081 2.512494 48 H 3.076736 7.833372 5.640745 3.742915 2.474021 36 37 38 39 40 36 H 0.000000 37 H 2.336603 0.000000 38 H 4.726906 2.457387 0.000000 39 H 6.291865 4.957340 4.303470 0.000000 40 H 4.747486 4.298099 4.956556 2.472113 0.000000 41 H 8.219281 8.790101 10.065029 7.332817 5.455406 42 H 11.095130 12.212100 13.878745 11.571505 9.507784 43 H 9.719441 11.124023 13.085628 11.529199 9.238650 44 H 5.985810 7.000229 8.945401 8.242343 6.075936 45 H 4.836354 5.447364 7.241162 6.598904 4.561293 46 H 5.816698 6.899141 8.475751 6.380778 4.040695 47 H 5.393037 7.007440 8.908430 7.556033 5.157836 48 H 6.714305 8.125849 9.936789 8.085782 5.700233 41 42 43 44 45 41 H 0.000000 42 H 4.287891 0.000000 43 H 4.950474 2.518493 0.000000 44 H 4.475673 5.984611 4.538782 0.000000 45 H 4.538514 7.176805 6.087515 1.771954 0.000000 46 H 3.518020 6.435972 6.082702 4.762078 4.411307 47 H 4.911868 6.909377 6.005921 4.906908 4.853007 48 H 3.563889 5.172133 4.573768 4.424124 4.756247 46 47 48 46 H 0.000000 47 H 1.775962 0.000000 48 H 1.774635 1.771162 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2319117 0.0729732 0.0655470 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.4772745439 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4348183004 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-13308.chk" B after Tr= -0.000015 -0.000002 0.000004 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 7.44D-15 for 913. Iteration 1 A*A^-1 deviation from orthogonality is 2.58D-15 for 3673 3672. Iteration 1 A^-1*A deviation from unit magnitude is 7.44D-15 for 913. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 3673 3672. Error on total polarization charges = 0.01037 SCF Done: E(RwB97XD) = -1794.99735037 A.U. after 3 cycles NFock= 3 Conv=0.56D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000082 0.000001724 0.000001316 2 9 0.000000048 0.000001876 0.000001237 3 9 -0.000001888 -0.000000403 -0.000000555 4 8 -0.000001050 -0.000000171 -0.000000370 5 7 0.000001211 -0.000000884 0.000000568 6 7 0.000001483 -0.000001227 -0.000001056 7 7 0.000002412 -0.000001376 -0.000000487 8 7 -0.000000308 0.000000656 -0.000000510 9 7 0.000000087 -0.000003007 -0.000001992 10 6 0.000002075 -0.000001440 -0.000000416 11 6 0.000002126 -0.000000259 0.000000372 12 6 0.000001561 0.000000546 0.000000434 13 6 0.000000160 -0.000000176 0.000000473 14 6 -0.000000400 0.000001000 0.000000832 15 6 -0.000001639 0.000000780 0.000000496 16 6 0.000000068 0.000001311 0.000000713 17 6 -0.000000030 0.000001606 0.000000688 18 6 -0.000000143 0.000000128 0.000000341 19 6 -0.000000725 -0.000002448 -0.000001913 20 6 -0.000000029 -0.000000401 0.000000105 21 6 0.000000807 -0.000000556 0.000000000 22 6 0.000000619 -0.000000949 -0.000000940 23 6 0.000000097 -0.000001751 -0.000000938 24 6 -0.000000814 -0.000001706 -0.000001193 25 6 -0.000000209 -0.000001176 -0.000000491 26 6 -0.000000388 0.000000818 0.000000171 27 6 -0.000001018 -0.000000026 -0.000000037 28 6 -0.000000697 -0.000000066 -0.000000531 29 6 -0.000000876 0.000000852 0.000000622 30 6 -0.000000364 0.000001396 0.000000457 31 6 0.000000320 0.000001021 0.000000811 32 1 0.000002238 -0.000002408 -0.000001000 33 1 0.000001633 -0.000000117 0.000000291 34 1 -0.000000113 -0.000000309 -0.000000172 35 1 -0.000000203 0.000001902 0.000001196 36 1 0.000000396 0.000001567 0.000001093 37 1 0.000000794 0.000000296 0.000000367 38 1 0.000000822 -0.000001072 -0.000000576 39 1 -0.000001087 -0.000002278 -0.000001648 40 1 -0.000000973 -0.000000998 -0.000000960 41 1 -0.000001110 -0.000000556 -0.000000644 42 1 -0.000000941 0.000000779 0.000000197 43 1 -0.000000122 0.000001884 0.000001126 44 1 0.000001146 0.000000972 0.000000933 45 1 0.000001286 0.000000194 0.000000407 46 1 -0.000002352 0.000001050 0.000000021 47 1 -0.000002064 0.000001848 0.000000734 48 1 -0.000001929 0.000001552 0.000000428 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003007 RMS 0.000001103 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000000810 RMS 0.000000197 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 43 42 45 44 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 DE= -2.76D-10 DEPred=-3.77D-11 R= 7.32D+00 Trust test= 7.32D+00 RLast= 5.21D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 1 -1 0 0 0 ITU= 0 0 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 0 -1 0 0 ITU= 0 -1 0 0 0 -1 0 0 0 0 0 0 -1 0 1 -1 1 1 1 0 ITU= -1 0 0 Eigenvalues --- 0.00139 0.00216 0.00305 0.00312 0.00488 Eigenvalues --- 0.00681 0.00811 0.00994 0.01407 0.01485 Eigenvalues --- 0.01765 0.01869 0.01916 0.02021 0.02071 Eigenvalues --- 0.02124 0.02147 0.02156 0.02176 0.02198 Eigenvalues --- 0.02206 0.02218 0.02224 0.02246 0.02247 Eigenvalues --- 0.02278 0.02295 0.02335 0.02363 0.02423 Eigenvalues --- 0.02490 0.02728 0.03161 0.04267 0.04741 Eigenvalues --- 0.04824 0.05109 0.05275 0.05489 0.05567 Eigenvalues --- 0.05677 0.06074 0.06265 0.06781 0.07043 Eigenvalues --- 0.08021 0.08705 0.08963 0.09430 0.11573 Eigenvalues --- 0.13565 0.14570 0.15045 0.15461 0.15552 Eigenvalues --- 0.15789 0.15923 0.15951 0.15999 0.16003 Eigenvalues --- 0.16025 0.16067 0.16084 0.16782 0.17480 Eigenvalues --- 0.18827 0.19599 0.19878 0.21780 0.21948 Eigenvalues --- 0.22034 0.22701 0.22912 0.23074 0.23174 Eigenvalues --- 0.23833 0.24407 0.24669 0.24852 0.24969 Eigenvalues --- 0.25165 0.25342 0.25786 0.26665 0.27909 Eigenvalues --- 0.28677 0.29196 0.30125 0.30642 0.32135 Eigenvalues --- 0.32377 0.33317 0.33685 0.34386 0.34608 Eigenvalues --- 0.34700 0.34814 0.34883 0.35317 0.35472 Eigenvalues --- 0.35506 0.35569 0.35596 0.35644 0.35769 Eigenvalues --- 0.35939 0.36090 0.36158 0.36902 0.38158 Eigenvalues --- 0.38280 0.40186 0.40536 0.41652 0.42492 Eigenvalues --- 0.43283 0.43605 0.44594 0.45128 0.46018 Eigenvalues --- 0.46374 0.46788 0.47152 0.47826 0.48421 Eigenvalues --- 0.48880 0.49605 0.50267 0.51525 0.52052 Eigenvalues --- 0.53125 0.53218 0.55017 0.55663 0.59568 Eigenvalues --- 0.63634 0.68458 1.27135 En-DIIS/RFO-DIIS IScMMF= 0 using points: 63 62 61 60 59 RFO step: Lambda=-2.35593172D-11. DidBck=T Rises=F RFO-DIIS coefs: 0.09420 0.12812 0.02546 0.61652 0.13570 Iteration 1 RMS(Cart)= 0.00001546 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27539 0.00000 0.00000 0.00000 0.00000 3.27539 R2 3.24657 0.00000 0.00000 0.00000 0.00000 3.24657 R3 2.55986 0.00000 0.00000 0.00000 0.00000 2.55986 R4 2.54146 0.00000 0.00000 0.00000 0.00000 2.54146 R5 2.65407 0.00000 0.00000 0.00000 0.00000 2.65406 R6 1.84110 0.00000 0.00000 0.00000 0.00000 1.84110 R7 2.55559 0.00000 0.00000 0.00000 0.00000 2.55558 R8 2.54013 0.00000 0.00000 0.00000 0.00000 2.54013 R9 2.73568 0.00000 0.00000 0.00000 0.00000 2.73568 R10 2.49454 0.00000 0.00000 0.00000 0.00000 2.49454 R11 2.56897 0.00000 0.00000 0.00000 0.00000 2.56897 R12 2.49730 0.00000 0.00000 0.00000 0.00000 2.49730 R13 2.46222 0.00000 0.00000 0.00000 0.00000 2.46222 R14 2.60716 0.00000 0.00000 0.00000 0.00000 2.60716 R15 2.19181 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 0.000084 0.000006 NO RMS Displacement 0.000015 0.000004 NO Predicted change in Energy=-3.864804D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992900 7.927704 6.677252 2 9 0 -2.007032 10.812330 2.835641 3 9 0 2.412042 9.469460 -0.000105 4 8 0 1.072980 8.393439 4.471212 5 7 0 1.117247 11.169696 5.084439 6 7 0 2.151744 10.906560 5.914766 7 7 0 2.699666 12.550835 4.462376 8 7 0 -0.511388 7.358184 6.486224 9 7 0 3.789808 4.281880 11.978578 10 6 0 3.071501 11.759325 5.503205 11 6 0 1.464083 12.145296 4.227277 12 6 0 -0.104896 10.396145 5.145306 13 6 0 -0.064491 9.169025 4.193428 14 6 0 -1.365204 8.319446 4.372161 15 6 0 -1.373772 7.104242 3.433536 16 6 0 -1.499387 7.859310 5.800359 17 6 0 -2.209259 7.235672 8.040543 18 6 0 -0.890945 7.007105 7.765329 19 6 0 2.997864 4.744238 11.268423 20 6 0 0.109689 6.428976 8.681393 21 6 0 -0.108382 6.398462 10.064219 22 6 0 0.832841 5.843617 10.916356 23 6 0 2.017521 5.316169 10.389613 24 6 0 2.251282 5.348912 9.010524 25 6 0 1.300599 5.902586 8.167331 26 6 0 0.062452 9.652385 2.751350 27 6 0 1.187981 9.325466 1.997134 28 6 0 1.313261 9.799689 0.701567 29 6 0 0.352940 10.600270 0.105800 30 6 0 -0.775605 10.932574 0.846852 31 6 0 -0.899274 10.457741 2.141284 32 1 0 4.042569 11.816658 5.974318 33 1 0 0.794630 12.524682 3.468772 34 1 0 0.904674 7.946531 5.320414 35 1 0 -2.219804 8.957038 4.135848 36 1 0 -2.757773 7.022061 8.945764 37 1 0 -1.011551 6.825594 10.485838 38 1 0 0.658260 5.825466 11.985911 39 1 0 3.169995 4.940409 8.605421 40 1 0 1.475412 5.924250 7.098176 41 1 0 1.961295 8.705451 2.430147 42 1 0 0.485445 10.953806 -0.909430 43 1 0 -1.558935 11.555842 0.432536 44 1 0 -0.946221 11.045174 4.900693 45 1 0 -0.210300 10.061445 6.177610 46 1 0 -0.494595 6.482328 3.614658 47 1 0 -2.270377 6.502883 3.599946 48 1 0 -1.365055 7.426651 2.389962 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.904180 0.000000 3 F 8.727972 5.419683 0.000000 4 O 4.649183 4.244126 4.789946 0.000000 5 N 5.471826 3.865995 5.515422 2.843521 0.000000 6 N 5.993524 5.175453 6.092512 3.092468 1.352357 7 N 7.660569 5.274625 5.430591 4.464317 2.190560 8 N 2.553184 5.243552 7.421347 2.764461 4.375509 9 N 9.348862 12.642920 13.126236 8.980346 10.105135 10 C 7.268883 5.814137 5.997064 4.048244 2.083779 11 C 6.607205 3.970150 5.092100 3.780066 1.344178 12 C 4.096417 3.020908 5.802497 2.419220 1.447660 13 C 4.035572 2.884009 4.879466 1.404471 2.488592 14 C 2.848912 2.997884 5.891250 2.441317 3.846274 15 C 3.717709 3.808991 5.631743 2.953878 5.045649 16 C 1.733262 4.215161 7.178944 2.944316 4.279950 17 C 1.718012 6.318575 9.539300 4.985343 5.939760 18 C 2.539612 6.326706 8.790613 4.078006 5.342956 19 C 8.191615 11.531805 12.233177 7.951347 9.113994 20 C 3.986078 7.607043 9.482287 4.744751 6.035535 21 C 4.704314 8.679830 10.820082 6.054525 7.004645 22 C 6.078627 9.902068 11.610759 6.935354 7.903118 23 C 6.760626 10.171888 11.196057 6.737152 7.951047 24 C 6.292518 9.279621 9.909400 5.591323 7.112083 25 C 4.975497 7.966990 8.981365 4.462897 6.105759 26 C 5.265207 2.373887 3.622781 2.358822 2.976260 27 C 6.429386 3.622426 2.346918 2.646311 3.596893 28 C 7.599747 4.074807 1.344884 4.030571 4.596184 29 C 7.843547 3.614757 2.351563 4.944227 5.069048 30 C 6.923815 2.342254 3.608203 4.795880 4.647178 31 C 5.599943 1.354619 4.065349 3.685064 3.638049 32 H 8.069442 6.888951 6.622815 4.774538 3.125372 33 H 6.765496 3.343997 4.897295 4.260227 2.133177 34 H 4.127038 4.781729 5.735799 0.974268 3.238776 35 H 2.848849 2.275504 6.230784 3.357461 4.114801 36 H 2.453899 7.229340 10.618160 6.047889 6.865020 37 H 4.432349 8.683926 11.343105 6.555848 7.251078 38 H 6.777333 10.756396 12.649863 7.952181 8.740812 39 H 7.114987 9.724784 9.754070 5.780361 7.444133 40 H 4.914958 7.361383 7.989455 3.627642 5.630109 41 H 6.571670 4.511207 2.587084 2.247755 3.718896 42 H 8.877720 4.500890 2.596523 5.987653 6.030940 43 H 7.363159 2.555095 4.506531 5.765299 5.380636 44 H 4.130820 2.333233 6.146431 3.360555 2.075372 45 H 3.541943 3.867924 6.737305 2.709400 2.045880 46 H 4.208339 4.652231 5.517065 2.615975 5.170079 47 H 3.467270 4.384615 6.609538 3.938444 5.954734 48 H 4.613219 3.474707 4.914464 3.348178 5.237597 6 7 8 9 10 6 N 0.000000 7 N 2.261260 0.000000 8 N 4.473232 6.431986 0.000000 9 N 9.129044 11.227525 7.624296 0.000000 10 C 1.320054 1.359439 5.759640 9.917590 0.000000 11 C 2.203398 1.321514 5.649935 11.283837 2.088243 12 C 2.438240 3.602033 3.345520 9.962257 3.475031 13 C 3.300565 4.376018 2.955634 9.967365 4.273126 14 C 4.630520 5.868215 2.474326 10.036616 5.726812 15 C 5.748338 6.878719 3.182310 10.375260 6.761196 16 C 4.757056 6.436819 1.302951 8.885042 6.015931 17 C 6.083806 8.071665 2.305143 7.760271 7.401888 18 C 5.280936 7.384777 1.379649 6.862053 6.588002 19 C 8.206812 10.361185 6.482051 1.159858 9.080451 20 C 5.645615 7.873070 2.463316 5.387461 6.876468 21 C 6.530626 8.781655 3.726329 4.831208 7.723558 22 C 7.238011 9.493454 4.871030 3.508703 8.325227 23 C 7.162034 9.377518 5.079533 2.595296 8.154882 24 C 6.362474 8.529619 4.247542 3.509268 7.353057 25 C 5.553220 7.738430 2.868481 4.832023 6.673459 26 C 3.993156 4.275922 4.420626 11.308282 4.589801 27 C 4.333190 4.331929 5.187483 11.482007 4.665174 28 C 5.394967 4.861544 6.538543 12.796503 5.476067 29 C 6.088809 5.318982 7.208883 13.881533 6.153532 30 C 5.852676 5.269562 6.681960 13.747365 6.096341 31 C 4.873328 4.766642 5.351282 12.526017 5.363179 32 H 2.099296 2.151366 6.393634 9.637837 1.080837 33 H 3.231558 2.148742 6.124002 12.220134 3.147829 34 H 3.266529 5.015759 1.926264 8.129256 4.389300 35 H 5.106429 6.101080 3.316518 10.930735 6.141692 36 H 6.955547 8.969490 3.347919 7.718638 8.262766 37 H 6.896044 9.101298 4.065800 5.634874 8.114164 38 H 8.056476 10.295703 5.827852 3.491318 9.113720 39 H 6.623550 8.677824 4.887659 3.492279 7.492067 40 H 5.165394 7.235874 2.525475 5.645540 6.256159 41 H 4.125981 4.411589 4.937717 10.681010 4.472403 42 H 7.024845 6.025742 8.283590 14.884024 6.961209 43 H 6.651733 5.946872 7.440754 14.657102 6.869790 44 H 3.262660 3.968832 4.036940 10.875136 4.124939 45 H 2.522411 4.196068 2.737429 9.113477 3.756039 46 H 5.645126 6.910044 3.002216 9.651593 6.643068 47 H 6.656269 7.875457 3.486571 10.576396 7.732285 48 H 6.074693 6.861058 4.184830 11.331538 6.938831 11 12 13 14 15 11 C 0.000000 12 C 2.522697 0.000000 13 C 3.346023 1.553553 0.000000 14 C 4.760565 2.549276 1.563836 0.000000 15 C 5.839150 3.921330 2.560270 1.535517 0.000000 16 C 5.443015 2.968035 2.521212 1.506479 2.487521 17 C 7.220723 4.774865 4.810216 3.917145 4.683997 18 C 6.668206 4.355225 4.256219 3.668889 4.359701 19 C 10.329853 8.891778 8.888886 8.909371 9.277191 20 C 7.372234 5.318682 5.261181 4.931395 5.495147 21 C 8.340781 6.338548 6.491851 6.137533 6.787142 22 C 9.211590 7.410120 7.553893 7.334004 7.902589 23 C 9.215077 7.603523 7.587620 7.528096 7.942612 24 C 8.348052 6.779827 6.569664 6.589193 6.879317 25 C 7.383914 5.594651 5.322123 5.229822 5.568218 26 C 3.218312 2.512411 1.526218 2.538101 3.003523 27 C 3.605719 3.567754 2.533154 3.629268 3.682345 28 C 4.237364 4.702526 3.806446 4.778970 4.685001 29 C 4.539638 5.064376 4.351024 5.133810 5.126165 30 C 4.232514 4.383414 3.849073 4.427626 4.658848 31 C 3.575565 3.107890 2.562996 3.125094 3.625055 32 H 3.131892 4.461679 5.200910 6.636370 7.615719 33 H 1.080477 2.854922 3.538877 4.813003 5.838182 34 H 4.374645 2.655278 1.924544 2.488090 3.075886 35 H 4.872819 2.750068 2.166479 1.092112 2.154499 36 H 8.144674 5.732860 5.869235 4.953817 5.683914 37 H 8.578903 6.487846 6.781078 6.303469 7.067094 38 H 10.039223 8.262408 8.510261 8.263385 8.882992 39 H 8.601667 7.243091 6.914389 7.064447 7.216397 40 H 6.851540 5.129222 4.619245 4.608386 4.789553 41 H 3.912727 3.807845 2.725412 3.871178 3.833188 42 H 5.363128 6.108954 5.433878 6.185463 6.094028 43 H 4.887346 5.066491 4.698358 5.102199 5.371874 44 H 2.733738 1.090368 2.190344 2.807932 4.226854 45 H 3.309047 1.090315 2.180517 2.761886 4.198650 46 H 6.023366 4.220512 2.781781 2.169510 1.092032 47 H 6.795333 4.715393 3.510907 2.171533 1.092349 48 H 5.800462 4.242384 2.824859 2.173982 1.092277 16 17 18 19 20 16 C 0.000000 17 C 2.431310 0.000000 18 C 2.226558 1.365993 0.000000 19 C 7.734899 6.613666 5.702198 0.000000 20 C 3.596572 2.537512 1.474677 4.227602 0.000000 21 C 4.716935 3.034777 2.503547 3.719587 1.400248 22 C 5.972916 4.411631 3.775462 2.453550 2.420879 23 C 6.316444 5.202720 4.266768 1.435438 2.792164 24 C 5.538482 4.939348 3.764799 2.453797 2.421010 25 C 4.155869 3.756634 2.486852 3.720114 1.399862 26 C 3.866641 6.243135 5.748605 10.259000 6.749666 27 C 4.882221 7.240944 6.555059 10.498577 7.364216 28 C 6.137894 8.534806 7.909095 11.834438 8.745737 29 C 6.585740 8.991414 8.551401 12.879941 9.539373 30 C 5.874185 8.214113 7.955372 12.694239 9.079987 31 C 4.527782 6.848288 6.598246 11.451483 7.747385 32 H 6.812058 8.021226 7.118924 8.895958 7.198813 33 H 5.697763 7.609078 7.193415 11.234950 8.049732 34 H 2.453052 4.195354 3.175591 7.072123 3.772419 35 H 2.120049 4.267301 4.329115 9.790065 5.699089 36 H 3.489713 1.079779 2.208777 6.611397 2.940064 37 H 4.822890 2.753568 2.729224 4.584745 2.161136 38 H 6.859520 5.077133 4.648615 2.675367 3.403675 39 H 6.179926 5.875687 4.633381 2.675760 3.403980 40 H 3.778653 4.023019 2.686506 4.593609 2.150935 41 H 4.904142 7.143551 6.283616 9.740678 6.905712 42 H 7.650930 10.059223 9.629244 13.898600 10.611275 43 H 6.517777 8.773173 8.654887 13.585978 9.854577 44 H 3.356355 5.095707 4.951282 9.788033 6.059531 45 H 2.579431 3.930821 3.509006 8.030029 4.423364 46 H 2.771819 4.805836 4.202447 8.590596 5.102921 47 H 2.697432 4.501068 4.416728 9.468512 5.611708 48 H 3.440356 5.716487 5.412520 10.249754 6.538526 21 22 23 24 25 21 C 0.000000 22 C 1.385601 0.000000 23 C 2.407634 1.399689 0.000000 24 C 2.789237 2.426706 1.399143 0.000000 25 C 2.414395 2.789160 2.407571 1.386120 0.000000 26 C 8.005951 9.042540 8.998229 7.904943 6.702750 27 C 8.679042 9.581331 9.337896 8.132111 7.056920 28 C 10.062240 10.964635 10.698419 9.472491 8.421711 29 C 10.818415 11.820498 11.681154 10.510689 9.378410 30 C 10.293844 11.396469 11.419713 10.343350 9.121449 31 C 8.937347 10.064405 10.147827 9.122095 7.867791 32 H 7.957043 8.390668 8.114925 7.366071 6.877787 33 H 9.046873 10.005228 10.067579 9.182839 8.135393 34 H 5.091805 5.978459 5.818420 4.709341 3.526954 35 H 6.793380 8.061472 8.385728 7.534697 6.162449 36 H 2.942633 4.261979 5.272400 5.281501 4.281304 37 H 1.084398 2.133402 3.385691 3.873400 3.401978 38 H 2.146850 1.083862 2.157578 3.408482 3.872996 39 H 3.873211 3.408591 2.157019 1.083982 2.147638 40 H 3.395687 3.872711 3.390752 2.142443 1.083569 41 H 8.239225 9.026586 8.651213 7.392687 6.419335 42 H 11.896418 12.887355 12.720007 11.529897 10.419544 43 H 11.021433 12.176230 12.282831 11.252805 9.998164 44 H 6.996850 8.149200 8.469564 7.717652 6.493485 45 H 5.341681 6.429147 6.724715 6.024347 4.851589 46 H 6.461659 7.448814 7.319199 6.159533 4.928048 47 H 6.817034 7.974612 8.117508 7.145027 5.828656 48 H 7.844146 8.946292 8.938141 7.824752 6.542666 26 27 28 29 30 26 C 0.000000 27 C 1.393749 0.000000 28 C 2.405792 1.385308 0.000000 29 C 2.825209 2.428902 1.384949 0.000000 30 C 2.443018 2.785968 2.380734 1.390394 0.000000 31 C 1.394882 2.378963 2.720502 2.394065 1.384310 32 H 5.559939 5.492968 6.270502 7.037930 7.091355 33 H 3.049732 3.543363 3.918161 3.899747 3.446000 34 H 3.196775 3.609143 4.993485 5.876984 5.634941 35 H 2.758447 4.040153 4.998689 5.055740 4.099506 36 H 7.296783 8.316136 9.604964 10.031205 9.209424 37 H 8.304610 9.118410 10.487229 11.129026 10.480125 38 H 10.013861 10.597465 11.981649 12.807381 12.337632 39 H 8.132017 8.174751 9.462081 10.593082 10.567365 40 H 5.898334 6.137713 7.480771 8.486367 8.320424 41 H 2.146034 1.081634 2.145995 3.402901 3.867496 42 H 3.908188 3.404874 2.147690 1.083161 2.162226 43 H 3.410123 3.868862 3.377270 2.162207 1.083386 44 H 2.752627 3.992852 4.928402 4.987660 4.058992 45 H 3.461355 4.469143 5.690062 6.121638 5.430969 46 H 3.332397 3.678435 4.770674 5.476116 5.248277 47 H 4.010183 4.743018 5.666744 5.989944 5.425498 48 H 2.668759 3.205902 3.956686 4.270920 3.875582 31 32 33 34 35 31 C 0.000000 32 H 6.400048 0.000000 33 H 2.983920 4.162711 0.000000 34 H 4.434780 5.025123 4.939651 0.000000 35 H 2.823861 7.125638 4.718038 3.490943 0.000000 36 H 7.845946 8.835287 8.537906 5.235582 5.212374 37 H 9.101467 8.414789 9.218520 5.622279 6.806270 38 H 10.990932 9.137132 10.836962 6.999178 8.928242 39 H 9.422578 7.413966 9.463019 4.995970 8.072195 40 H 7.124778 6.524862 7.563183 2.752417 5.623862 41 H 3.367020 5.154848 4.126302 3.169551 4.522643 42 H 3.386795 7.796386 4.661749 6.930398 6.063026 43 H 2.135602 7.883921 3.961899 6.556512 4.572203 44 H 2.821634 5.160997 2.696276 3.633672 2.562677 45 H 4.113839 4.605322 3.796738 2.539845 3.070280 46 H 4.258933 7.389786 6.180083 2.647914 3.061401 47 H 4.432665 8.586450 6.758219 3.889097 2.512494 48 H 3.076736 7.833401 5.640744 3.742926 2.474025 36 37 38 39 40 36 H 0.000000 37 H 2.336604 0.000000 38 H 4.726903 2.457386 0.000000 39 H 6.291863 4.957340 4.303470 0.000000 40 H 4.747486 4.298100 4.956556 2.472113 0.000000 41 H 8.219287 8.790099 10.065031 7.332838 5.455425 42 H 11.095131 12.212096 13.878745 11.571523 9.507798 43 H 9.719436 11.124017 13.085627 11.529214 9.238661 44 H 5.985797 7.000213 8.945392 8.242355 6.075945 45 H 4.836337 5.447345 7.241151 6.598914 4.561299 46 H 5.816699 6.899145 8.475755 6.380788 4.040703 47 H 5.393039 7.007446 8.908435 7.556040 5.157845 48 H 6.714306 8.125851 9.936793 8.085791 5.700241 41 42 43 44 45 41 H 0.000000 42 H 4.287891 0.000000 43 H 4.950474 2.518494 0.000000 44 H 4.475662 5.984609 4.538790 0.000000 45 H 4.538505 7.176804 6.087521 1.771954 0.000000 46 H 3.518059 6.435990 6.082702 4.762081 4.411307 47 H 4.911902 6.909395 6.005916 4.906907 4.853003 48 H 3.563924 5.172153 4.573765 4.424127 4.756247 46 47 48 46 H 0.000000 47 H 1.775961 0.000000 48 H 1.774634 1.771162 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2319119 0.0729732 0.0655470 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.4768892727 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4344330539 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-13308.chk" B after Tr= 0.000017 0.000006 -0.000009 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 6.77D-15 for 3645. Iteration 1 A*A^-1 deviation from orthogonality is 2.53D-15 for 3645 3504. Iteration 1 A^-1*A deviation from unit magnitude is 6.77D-15 for 3645. Iteration 1 A^-1*A deviation from orthogonality is 2.19D-15 for 3653 3513. Error on total polarization charges = 0.01037 SCF Done: E(RwB97XD) = -1794.99735037 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 0.000001787 0.000001231 2 9 0.000000415 0.000001755 0.000001392 3 9 -0.000001699 -0.000000592 -0.000000592 4 8 -0.000000412 -0.000000201 -0.000000749 5 7 0.000001322 -0.000000366 0.000000164 6 7 0.000001558 -0.000001398 -0.000000658 7 7 0.000002059 -0.000001219 -0.000000268 8 7 -0.000000040 -0.000000053 0.000000614 9 7 0.000000168 -0.000003150 -0.000001782 10 6 0.000002270 -0.000001748 -0.000000638 11 6 0.000001815 -0.000000659 -0.000000099 12 6 0.000001104 0.000000601 0.000000548 13 6 0.000000259 0.000000481 0.000000223 14 6 -0.000000821 0.000001234 0.000000335 15 6 -0.000001604 0.000001486 0.000000428 16 6 -0.000000484 0.000001409 0.000000753 17 6 0.000000496 0.000001250 0.000000874 18 6 -0.000000086 0.000000598 0.000000136 19 6 -0.000000426 -0.000002453 -0.000001762 20 6 -0.000000027 -0.000000313 -0.000000462 21 6 0.000000339 -0.000000269 -0.000000206 22 6 0.000000413 -0.000001194 -0.000000295 23 6 0.000000141 -0.000001796 -0.000001202 24 6 -0.000000384 -0.000001704 -0.000001165 25 6 -0.000000937 -0.000000881 -0.000000787 26 6 -0.000000452 0.000000529 0.000000296 27 6 -0.000001068 -0.000000062 -0.000000141 28 6 -0.000000845 0.000000050 -0.000000481 29 6 -0.000000933 0.000000632 0.000000373 30 6 -0.000000328 0.000001419 0.000000929 31 6 -0.000000018 0.000001259 0.000000670 32 1 0.000002346 -0.000002484 -0.000001023 33 1 0.000001669 0.000000072 0.000000508 34 1 -0.000000530 -0.000000478 -0.000000034 35 1 -0.000000283 0.000001802 0.000000936 36 1 0.000000400 0.000001381 0.000000969 37 1 0.000000954 0.000000048 0.000000234 38 1 0.000000904 -0.000001157 -0.000000532 39 1 -0.000001028 -0.000002158 -0.000001605 40 1 -0.000001020 -0.000000913 -0.000000793 41 1 -0.000001061 -0.000000719 -0.000000586 42 1 -0.000000972 0.000000808 0.000000250 43 1 -0.000000006 0.000001929 0.000001233 44 1 0.000001489 0.000000874 0.000000876 45 1 0.000001178 0.000000224 0.000000408 46 1 -0.000001910 0.000000712 0.000000059 47 1 -0.000001983 0.000002005 0.000000804 48 1 -0.000001902 0.000001625 0.000000616 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003150 RMS 0.000001090 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000000790 RMS 0.000000164 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 43 42 45 44 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 DE= 3.46D-11 DEPred=-3.86D-11 R=-8.94D-01 Trust test=-8.94D-01 RLast= 6.39D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 1 -1 0 0 ITU= 0 0 0 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 0 -1 0 ITU= 0 0 -1 0 0 0 -1 0 0 0 0 0 0 -1 0 1 -1 1 1 1 ITU= 0 -1 0 0 Eigenvalues --- 0.00040 0.00216 0.00394 0.00440 0.00553 Eigenvalues --- 0.00783 0.00913 0.01060 0.01487 0.01676 Eigenvalues --- 0.01841 0.01884 0.01937 0.02049 0.02100 Eigenvalues --- 0.02146 0.02153 0.02170 0.02194 0.02211 Eigenvalues --- 0.02213 0.02222 0.02238 0.02247 0.02268 Eigenvalues --- 0.02284 0.02308 0.02352 0.02448 0.02610 Eigenvalues --- 0.02642 0.02946 0.03300 0.04320 0.04615 Eigenvalues --- 0.04905 0.05187 0.05299 0.05517 0.05547 Eigenvalues --- 0.05632 0.06063 0.06409 0.06991 0.07255 Eigenvalues --- 0.08369 0.08600 0.09170 0.09404 0.12802 Eigenvalues --- 0.13929 0.14895 0.15256 0.15493 0.15751 Eigenvalues --- 0.15858 0.15941 0.15990 0.16001 0.16005 Eigenvalues --- 0.16039 0.16073 0.16096 0.16661 0.18953 Eigenvalues --- 0.19735 0.20218 0.20818 0.21937 0.21998 Eigenvalues --- 0.22133 0.22940 0.23094 0.23202 0.23843 Eigenvalues --- 0.23912 0.24053 0.24687 0.24949 0.24963 Eigenvalues --- 0.25273 0.25495 0.25913 0.26560 0.28239 Eigenvalues --- 0.29563 0.29838 0.30501 0.30676 0.31912 Eigenvalues --- 0.32477 0.33054 0.33954 0.34427 0.34597 Eigenvalues --- 0.34817 0.34872 0.34984 0.35440 0.35491 Eigenvalues --- 0.35525 0.35548 0.35590 0.35651 0.35757 Eigenvalues --- 0.36049 0.36096 0.36243 0.37312 0.37581 Eigenvalues --- 0.38479 0.39940 0.41293 0.41750 0.43182 Eigenvalues --- 0.43408 0.43758 0.44616 0.45030 0.46033 Eigenvalues --- 0.46465 0.46966 0.47287 0.47474 0.48275 Eigenvalues --- 0.49351 0.49403 0.50319 0.51940 0.53076 Eigenvalues --- 0.53507 0.54118 0.55217 0.56783 0.60208 Eigenvalues --- 0.64046 0.68500 1.27942 En-DIIS/RFO-DIIS IScMMF= 0 using points: 64 63 62 61 60 RFO step: Lambda=-1.58456002D-11. DidBck=T Rises=F RFO-DIIS coefs: 0.33290 0.33937 0.20563 0.01357 0.10853 Iteration 1 RMS(Cart)= 0.00003857 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27539 0.00000 0.00000 0.00000 0.00000 3.27539 R2 3.24657 0.00000 0.00000 0.00000 0.00000 3.24657 R3 2.55986 0.00000 0.00000 0.00000 0.00000 2.55986 R4 2.54146 0.00000 0.00000 0.00000 0.00000 2.54146 R5 2.65406 0.00000 0.00000 0.00000 0.00000 2.65407 R6 1.84110 0.00000 0.00000 0.00000 0.00000 1.84110 R7 2.55558 0.00000 0.00000 0.00000 0.00000 2.55558 R8 2.54013 0.00000 0.00000 0.00000 0.00000 2.54013 R9 2.73568 0.00000 0.00000 0.00000 0.00000 2.73568 R10 2.49454 0.00000 0.00000 0.00000 0.00000 2.49454 R11 2.56897 0.00000 0.00000 0.00000 0.00000 2.56897 R12 2.49730 0.00000 0.00000 0.00000 0.00000 2.49730 R13 2.46222 0.00000 0.00000 0.00000 0.00000 2.46222 R14 2.60716 0.00000 0.00000 0.00000 0.00000 2.60716 R15 2.19181 0.00000 0.00000 0.00000 0.00000 2.19181 R16 2.04249 0.00000 0.00000 0.00000 0.00000 2.04249 R17 2.04181 0.00000 0.00000 0.00000 0.00000 2.04181 R18 2.93579 0.00000 0.00000 0.00000 0.00000 2.93579 R19 2.06050 0.00000 0.00000 0.00000 0.00000 2.06050 R20 2.06040 0.00000 0.00000 0.00000 0.00000 2.06040 R21 2.95522 0.00000 0.00000 0.00000 0.00000 2.95522 R22 2.88413 0.00000 0.00000 0.00000 0.00000 2.88413 R23 2.90171 0.00000 0.00000 0.00000 0.00000 2.90171 R24 2.84683 0.00000 0.00000 0.00000 0.00000 2.84683 R25 2.06379 0.00000 0.00000 0.00000 0.00000 2.06379 R26 2.06364 0.00000 0.00000 0.00000 0.00000 2.06364 R27 2.06424 0.00000 0.00000 0.00000 0.00000 2.06424 R28 2.06410 0.00000 0.00000 0.00000 0.00000 2.06410 R29 2.58135 0.00000 0.00000 0.00000 0.00000 2.58135 R30 2.04049 0.00000 0.00000 0.00000 0.00000 2.04049 R31 2.78674 0.00000 0.00000 0.00000 0.00000 2.78674 R32 2.71259 0.00000 0.00000 0.00000 0.00000 2.71259 R33 2.64609 0.00000 0.00000 0.00000 0.00000 2.64609 R34 2.64535 0.00000 0.00000 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0.00000 0.00000 0.00000 0.00000 0.01591 D89 3.13798 0.00000 0.00000 0.00000 0.00000 3.13798 D90 0.00040 0.00000 0.00000 0.00000 0.00000 0.00040 D91 0.00603 0.00000 0.00000 0.00000 0.00000 0.00603 D92 -3.13155 0.00000 0.00000 0.00000 0.00000 -3.13155 D93 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D94 0.00317 0.00000 0.00000 0.00000 0.00000 0.00317 D95 -0.00401 0.00000 0.00000 0.00000 0.00000 -0.00401 D96 3.14074 0.00000 0.00000 0.00000 0.00000 3.14074 D97 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00002 D98 -3.13507 0.00000 0.00000 0.00000 0.00000 -3.13507 D99 3.13841 0.00000 0.00000 0.00000 0.00000 3.13841 D100 0.00335 0.00000 0.00000 0.00000 0.00000 0.00335 D101 -3.10965 0.00000 0.00000 0.00000 0.00000 -3.10965 D102 0.02720 0.00000 0.00000 0.00000 0.00000 0.02720 D103 0.00176 0.00000 0.00000 0.00000 0.00000 0.00176 D104 3.13861 0.00000 0.00000 0.00000 0.00000 3.13861 D105 -0.02215 0.00000 0.00000 0.00000 0.00000 -0.02215 D106 3.10872 0.00000 0.00000 0.00000 0.00000 3.10872 D107 -3.13280 0.00000 0.00000 0.00000 0.00000 -3.13280 D108 -0.00193 0.00000 0.00000 0.00000 0.00000 -0.00193 D109 3.13917 0.00000 0.00000 0.00000 0.00000 3.13917 D110 -0.00043 0.00000 0.00000 0.00000 0.00000 -0.00043 D111 0.00235 0.00000 0.00000 0.00000 0.00000 0.00235 D112 -3.13725 0.00000 0.00000 0.00000 0.00000 -3.13725 D113 -3.14042 0.00000 0.00000 0.00000 0.00000 -3.14042 D114 0.00062 0.00000 0.00000 0.00000 0.00000 0.00063 D115 -0.00083 0.00000 0.00000 0.00000 0.00000 -0.00083 D116 3.14022 0.00000 0.00000 0.00000 0.00000 3.14022 D117 0.00069 0.00000 0.00000 0.00000 0.00000 0.00069 D118 3.14116 0.00000 0.00000 0.00000 0.00000 3.14116 D119 -3.14035 0.00000 0.00000 0.00000 0.00000 -3.14036 D120 0.00012 0.00000 0.00000 0.00000 0.00000 0.00012 D121 3.13176 0.00000 0.00000 0.00000 0.00000 3.13176 D122 0.00071 0.00000 0.00000 0.00000 0.00000 0.00071 D123 -0.00873 0.00000 0.00000 0.00000 0.00000 -0.00873 D124 -3.13978 0.00000 0.00000 0.00000 0.00000 -3.13978 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000195 0.000006 NO RMS Displacement 0.000039 0.000004 NO Predicted change in Energy=-3.194455D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992917 7.927648 6.677224 2 9 0 -2.007028 10.812347 2.835661 3 9 0 2.412020 9.469475 -0.000124 4 8 0 1.072973 8.393409 4.471188 5 7 0 1.117269 11.169658 5.084456 6 7 0 2.151768 10.906491 5.914771 7 7 0 2.699698 12.550791 4.462411 8 7 0 -0.511391 7.358180 6.486214 9 7 0 3.789829 4.281983 11.978612 10 6 0 3.071530 11.759254 5.503221 11 6 0 1.464109 12.145273 4.227313 12 6 0 -0.104882 10.396118 5.145314 13 6 0 -0.064493 9.169010 4.193420 14 6 0 -1.365213 8.319441 4.372150 15 6 0 -1.373799 7.104247 3.433510 16 6 0 -1.499395 7.859291 5.800343 17 6 0 -2.209273 7.235624 8.040517 18 6 0 -0.890952 7.007086 7.765314 19 6 0 2.997881 4.744318 11.268447 20 6 0 0.109687 6.428980 8.681386 21 6 0 -0.108392 6.398470 10.064211 22 6 0 0.832837 5.843650 10.916358 23 6 0 2.017532 5.316222 10.389626 24 6 0 2.251300 5.348959 9.010539 25 6 0 1.300611 5.902609 8.167335 26 6 0 0.062446 9.652387 2.751347 27 6 0 1.187969 9.325467 1.997120 28 6 0 1.313245 9.799704 0.701558 29 6 0 0.352928 10.600300 0.105806 30 6 0 -0.775610 10.932605 0.846867 31 6 0 -0.899277 10.457758 2.141295 32 1 0 4.042602 11.816566 5.974328 33 1 0 0.794656 12.524684 3.468821 34 1 0 0.904671 7.946505 5.320392 35 1 0 -2.219808 8.957045 4.135848 36 1 0 -2.757789 7.022000 8.945734 37 1 0 -1.011572 6.825588 10.485822 38 1 0 0.658250 5.825505 11.985913 39 1 0 3.170023 4.940471 8.605444 40 1 0 1.475431 5.924269 7.098182 41 1 0 1.961280 8.705440 2.430121 42 1 0 0.485430 10.953846 -0.909421 43 1 0 -1.558937 11.555884 0.432564 44 1 0 -0.946201 11.045159 4.900710 45 1 0 -0.210289 10.061406 6.177614 46 1 0 -0.494628 6.482321 3.614622 47 1 0 -2.270410 6.502897 3.599917 48 1 0 -1.365083 7.426667 2.389939 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.904189 0.000000 3 F 8.727974 5.419683 0.000000 4 O 4.649192 4.244127 4.789947 0.000000 5 N 5.471852 3.866003 5.515428 2.843522 0.000000 6 N 5.993548 5.175459 6.092514 3.092460 1.352357 7 N 7.660595 5.274636 5.430607 4.464318 2.190560 8 N 2.553184 5.243542 7.421352 2.764460 4.375479 9 N 9.348863 12.642894 13.126253 8.980342 10.105050 10 C 7.268907 5.814144 5.997070 4.048239 2.083777 11 C 6.607231 3.970162 5.092117 3.780072 1.344178 12 C 4.096442 3.020912 5.802498 2.419221 1.447660 13 C 4.035583 2.884010 4.879467 1.404471 2.488594 14 C 2.848910 2.997883 5.891250 2.441317 3.846275 15 C 3.717689 3.808990 5.631746 2.953880 5.045652 16 C 1.733263 4.215160 7.178947 2.944319 4.279948 17 C 1.718012 6.318574 9.539305 4.985350 5.939764 18 C 2.539612 6.326699 8.790620 4.078009 5.342935 19 C 8.191616 11.531781 12.233193 7.951344 9.113915 20 C 3.986079 7.607029 9.482297 4.744752 6.035492 21 C 4.704313 8.679808 10.820091 6.054529 7.004601 22 C 6.078626 9.902043 11.610770 6.935355 7.903059 23 C 6.760627 10.171866 11.196072 6.737149 7.950976 24 C 6.292520 9.279606 9.909415 5.591318 7.112010 25 C 4.975500 7.966980 8.981378 4.462893 6.105700 26 C 5.265214 2.373887 3.622781 2.358822 2.976266 27 C 6.429391 3.622426 2.346918 2.646311 3.596899 28 C 7.599750 4.074807 1.344885 4.030571 4.596191 29 C 7.843550 3.614756 2.351563 4.944228 5.069057 30 C 6.923819 2.342254 3.608203 4.795881 4.647186 31 C 5.599950 1.354619 4.065349 3.685065 3.638056 32 H 8.069465 6.888957 6.622818 4.774529 3.125370 33 H 6.765522 3.344013 4.897321 4.260238 2.133178 34 H 4.127050 4.781730 5.735802 0.974268 3.238762 35 H 2.848849 2.275502 6.230784 3.357461 4.114801 36 H 2.453899 7.229341 10.618164 6.047897 6.865028 37 H 4.432346 8.683902 11.343111 6.555853 7.251046 38 H 6.777330 10.756366 12.649873 7.952183 8.740754 39 H 7.114991 9.724772 9.754088 5.780353 7.444053 40 H 4.914964 7.361380 7.989470 3.627634 5.630052 41 H 6.571674 4.511207 2.587084 2.247756 3.718900 42 H 8.877722 4.500890 2.596522 5.987654 6.030949 43 H 7.363163 2.555095 4.506531 5.765300 5.380646 44 H 4.130850 2.333235 6.146430 3.360555 2.075372 45 H 3.541969 3.867924 6.737308 2.709403 2.045881 46 H 4.208319 4.652231 5.517071 2.615977 5.170082 47 H 3.467239 4.384612 6.609541 3.938446 5.954736 48 H 4.613202 3.474707 4.914465 3.348179 5.237602 6 7 8 9 10 6 N 0.000000 7 N 2.261261 0.000000 8 N 4.473194 6.431958 0.000000 9 N 9.128938 11.227415 7.624298 0.000000 10 C 1.320054 1.359439 5.759605 9.917471 0.000000 11 C 2.203399 1.321513 5.649910 11.283746 2.088242 12 C 2.438239 3.602033 3.345494 9.962198 3.475029 13 C 3.300561 4.376020 2.955626 9.967349 4.273123 14 C 4.630514 5.868217 2.474328 10.036623 5.726807 15 C 5.748333 6.878725 3.182331 10.375307 6.761194 16 C 4.757049 6.436818 1.302951 8.885045 6.015925 17 C 6.083809 8.071669 2.305143 7.760272 7.401891 18 C 5.280910 7.384755 1.379649 6.862054 6.587976 19 C 8.206712 10.361084 6.482054 1.159858 9.080340 20 C 5.645561 7.873023 2.463318 5.387461 6.876414 21 C 6.530576 8.781605 3.726328 4.831208 7.723506 22 C 7.237942 9.493384 4.871030 3.508703 8.325153 23 C 7.161944 9.377431 5.079535 2.595297 8.154785 24 C 6.362377 8.529532 4.247546 3.509269 7.352954 25 C 5.553138 7.738362 2.868486 4.832025 6.673377 26 C 3.993156 4.275931 4.420622 11.308273 4.589802 27 C 4.333190 4.331940 5.187485 11.482011 4.665176 28 C 5.394969 4.861559 6.538545 12.796510 5.476073 29 C 6.088814 5.318999 7.208883 13.881532 6.153540 30 C 5.852681 5.269578 6.681957 13.747354 6.096349 31 C 4.873331 4.766654 5.351276 12.526002 5.363185 32 H 2.099295 2.151365 6.393597 9.637700 1.080837 33 H 3.231559 2.148742 6.123983 12.220054 3.147828 34 H 3.266505 5.015746 1.926265 8.129252 4.389278 35 H 5.106425 6.101082 3.316515 10.930731 6.141689 36 H 6.955556 8.969498 3.347919 7.718636 8.262774 37 H 6.896013 9.101261 4.065797 5.634873 8.114129 38 H 8.056412 10.295633 5.827851 3.491318 9.113649 39 H 6.623439 8.677724 4.887665 3.492281 7.491948 40 H 5.165310 7.235808 2.525484 5.645542 6.256076 41 H 4.125978 4.411597 4.937722 10.681022 4.472402 42 H 7.024850 6.025761 8.283591 14.884025 6.961219 43 H 6.651740 5.946889 7.440749 14.657086 6.869800 44 H 3.262661 3.968830 4.036916 10.875074 4.124938 45 H 2.522413 4.196068 2.737393 9.113411 3.756040 46 H 5.645120 6.910051 3.002241 9.651653 6.643065 47 H 6.656263 7.875462 3.486598 10.576459 7.732282 48 H 6.074689 6.861067 4.184847 11.331584 6.938831 11 12 13 14 15 11 C 0.000000 12 C 2.522697 0.000000 13 C 3.346030 1.553553 0.000000 14 C 4.760570 2.549275 1.563836 0.000000 15 C 5.839159 3.921331 2.560271 1.535518 0.000000 16 C 5.443016 2.968034 2.521212 1.506480 2.487522 17 C 7.220728 4.774870 4.810220 3.917144 4.683993 18 C 6.668187 4.355209 4.256216 3.668891 4.359714 19 C 10.329770 8.891723 8.888871 8.909377 9.277235 20 C 7.372193 5.318649 5.261173 4.931399 5.495172 21 C 8.340736 6.338513 6.491842 6.137532 6.787163 22 C 9.211529 7.410076 7.553880 7.334005 7.902617 23 C 9.215004 7.603472 7.587606 7.528101 7.942651 24 C 8.347981 6.779776 6.569651 6.589202 6.879363 25 C 7.383858 5.594609 5.322113 5.229831 5.568259 26 C 3.218325 2.512412 1.526218 2.538101 3.003525 27 C 3.605734 3.567755 2.533154 3.629268 3.682348 28 C 4.237382 4.702527 3.806447 4.778970 4.685003 29 C 4.539657 5.064377 4.351025 5.133811 5.126167 30 C 4.232532 4.383416 3.849074 4.427626 4.658849 31 C 3.575580 3.107892 2.562997 3.125093 3.625055 32 H 3.131890 4.461677 5.200905 6.636363 7.615714 33 H 1.080477 2.854923 3.538888 4.813013 5.838199 34 H 4.374637 2.655269 1.924543 2.488095 3.075898 35 H 4.872823 2.750066 2.166478 1.092113 2.154500 36 H 8.144682 5.732869 5.869240 4.953816 5.683907 37 H 8.578868 6.487819 6.781070 6.303463 7.067104 38 H 10.039160 8.262365 8.510248 8.263384 8.883017 39 H 8.601589 7.243037 6.914375 7.064459 7.216450 40 H 6.851489 5.129183 4.619237 4.608401 4.789601 41 H 3.912739 3.807845 2.725412 3.871178 3.833191 42 H 5.363147 6.108956 5.433879 6.185463 6.094029 43 H 4.887363 5.066493 4.698359 5.102199 5.371874 44 H 2.733735 1.090368 2.190344 2.807933 4.226855 45 H 3.309046 1.090315 2.180516 2.761881 4.198648 46 H 6.023376 4.220513 2.781784 2.169510 1.092032 47 H 6.795341 4.715393 3.510908 2.171534 1.092349 48 H 5.800475 4.242386 2.824860 2.173983 1.092277 16 17 18 19 20 16 C 0.000000 17 C 2.431309 0.000000 18 C 2.226559 1.365993 0.000000 19 C 7.734901 6.613666 5.702200 0.000000 20 C 3.596573 2.537511 1.474678 4.227603 0.000000 21 C 4.716933 3.034776 2.503546 3.719587 1.400248 22 C 5.972915 4.411630 3.775462 2.453551 2.420879 23 C 6.316446 5.202720 4.266769 1.435439 2.792165 24 C 5.538486 4.939348 3.764800 2.453798 2.421010 25 C 4.155874 3.756634 2.486853 3.720115 1.399862 26 C 3.866642 6.243138 5.748604 10.258992 6.749663 27 C 4.882223 7.240949 6.555063 10.498581 7.364220 28 C 6.137895 8.534809 7.909099 11.834444 8.745741 29 C 6.585741 8.991416 8.551402 12.879940 9.539374 30 C 5.874185 8.214113 7.955369 12.694229 9.079982 31 C 4.527782 6.848289 6.598242 11.451469 7.747377 32 H 6.812050 8.021229 7.118896 8.895832 7.198755 33 H 5.697767 7.609083 7.193400 11.234876 8.049697 34 H 2.453058 4.195364 3.175596 7.072120 3.772421 35 H 2.120048 4.267299 4.329112 9.790061 5.699085 36 H 3.489712 1.079779 2.208776 6.611396 2.940063 37 H 4.822885 2.753568 2.729223 4.584745 2.161136 38 H 6.859518 5.077132 4.648615 2.675367 3.403675 39 H 6.179932 5.875687 4.633383 2.675760 3.403980 40 H 3.778662 4.023020 2.686508 4.593609 2.150935 41 H 4.904145 7.143557 6.283622 9.740689 6.905720 42 H 7.650931 10.059224 9.629245 13.898601 10.611276 43 H 6.517776 8.773172 8.654882 13.585963 9.854569 44 H 3.356356 5.095714 4.951267 9.787975 6.059499 45 H 2.579426 3.930825 3.508983 8.029966 4.423322 46 H 2.771819 4.805832 4.202463 8.590653 5.102954 47 H 2.697433 4.501061 4.416745 9.468571 5.611742 48 H 3.440357 5.716483 5.412531 10.249797 6.538549 21 22 23 24 25 21 C 0.000000 22 C 1.385601 0.000000 23 C 2.407635 1.399689 0.000000 24 C 2.789237 2.426707 1.399143 0.000000 25 C 2.414395 2.789160 2.407571 1.386120 0.000000 26 C 8.005944 9.042532 8.998222 7.904939 6.702747 27 C 8.679045 9.581334 9.337899 8.132117 7.056926 28 C 10.062242 10.964638 10.698425 9.472499 8.421719 29 C 10.818411 11.820493 11.681153 10.510693 9.378415 30 C 10.293833 11.396456 11.419704 10.343347 9.121448 31 C 8.937333 10.064390 10.147814 9.122087 7.867786 32 H 7.956988 8.390588 8.114816 7.365954 6.877695 33 H 9.046831 10.005172 10.067516 9.182781 8.135349 34 H 5.091810 5.978460 5.818417 4.709335 3.526948 35 H 6.793370 8.061462 8.385724 7.534699 6.162452 36 H 2.942633 4.261978 5.272399 5.281499 4.281302 37 H 1.084398 2.133402 3.385691 3.873400 3.401979 38 H 2.146850 1.083862 2.157578 3.408483 3.872997 39 H 3.873211 3.408592 2.157019 1.083982 2.147638 40 H 3.395687 3.872712 3.390752 2.142443 1.083568 41 H 8.239234 9.026596 8.651224 7.392697 6.419344 42 H 11.896415 12.887352 12.720008 11.529903 10.419550 43 H 11.021417 12.176212 12.282817 11.252799 9.998162 44 H 6.996813 8.149153 8.469512 7.717603 6.493445 45 H 5.341640 6.429096 6.724656 6.024287 4.851536 46 H 6.461688 7.448854 7.319250 6.159590 4.928099 47 H 6.817061 7.974650 8.117560 7.145086 5.828709 48 H 7.844164 8.946318 8.938179 7.824796 6.542705 26 27 28 29 30 26 C 0.000000 27 C 1.393749 0.000000 28 C 2.405792 1.385308 0.000000 29 C 2.825209 2.428902 1.384949 0.000000 30 C 2.443019 2.785968 2.380734 1.390394 0.000000 31 C 1.394883 2.378963 2.720501 2.394065 1.384310 32 H 5.559939 5.492967 6.270505 7.037937 7.091362 33 H 3.049752 3.543387 3.918188 3.899775 3.446026 34 H 3.196775 3.609145 4.993487 5.876986 5.634942 35 H 2.758447 4.040153 4.998688 5.055739 4.099505 36 H 7.296786 8.316140 9.604967 10.031207 9.209425 37 H 8.304602 9.118411 10.487229 11.129018 10.480111 38 H 10.013851 10.597467 11.981650 12.807374 12.337616 39 H 8.132013 8.174758 9.462092 10.593089 10.567365 40 H 5.898336 6.137720 7.480782 8.486378 8.320430 41 H 2.146034 1.081634 2.145995 3.402901 3.867496 42 H 3.908188 3.404873 2.147690 1.083161 2.162226 43 H 3.410124 3.868862 3.377271 2.162207 1.083386 44 H 2.752625 3.992850 4.928400 4.987659 4.058992 45 H 3.461356 4.469145 5.690064 6.121639 5.430970 46 H 3.332400 3.678440 4.770679 5.476120 5.248280 47 H 4.010184 4.743020 5.666746 5.989944 5.425498 48 H 2.668761 3.205904 3.956688 4.270922 3.875584 31 32 33 34 35 31 C 0.000000 32 H 6.400053 0.000000 33 H 2.983943 4.162710 0.000000 34 H 4.434781 5.025099 4.939650 0.000000 35 H 2.823860 7.125633 4.718046 3.490946 0.000000 36 H 7.845948 8.835295 8.537913 5.235592 5.212372 37 H 9.101451 8.414755 9.218484 5.622286 6.806255 38 H 10.990913 9.137056 10.836902 6.999180 8.928229 39 H 9.422573 7.413828 9.462956 4.995960 8.072201 40 H 7.124780 6.524767 7.563147 2.752406 5.623872 41 H 3.367020 5.154844 4.126322 3.169554 4.522643 42 H 3.386795 7.796394 4.661776 6.930400 6.063025 43 H 2.135602 7.883930 3.961923 6.556513 4.572202 44 H 2.821634 5.160996 2.696271 3.633665 2.562676 45 H 4.113839 4.605323 3.796736 2.539837 3.070274 46 H 4.258935 7.389780 6.180102 2.647929 3.061402 47 H 4.432664 8.586445 6.758234 3.889110 2.512494 48 H 3.076737 7.833398 5.640765 3.742936 2.474027 36 37 38 39 40 36 H 0.000000 37 H 2.336605 0.000000 38 H 4.726903 2.457385 0.000000 39 H 6.291861 4.957340 4.303470 0.000000 40 H 4.747485 4.298100 4.956556 2.472113 0.000000 41 H 8.219293 8.790108 10.065042 7.332848 5.455433 42 H 11.095132 12.212088 13.878739 11.571533 9.507810 43 H 9.719435 11.123997 13.085604 11.529212 9.238666 44 H 5.985807 7.000181 8.945343 8.242304 6.075912 45 H 4.836345 5.447314 7.241102 6.598852 4.561250 46 H 5.816692 6.899164 8.475792 6.380853 4.040761 47 H 5.393028 7.007459 8.908469 7.556109 5.157905 48 H 6.714300 8.125859 9.936815 8.085843 5.700287 41 42 43 44 45 41 H 0.000000 42 H 4.287890 0.000000 43 H 4.950474 2.518494 0.000000 44 H 4.475661 5.984608 4.538790 0.000000 45 H 4.538508 7.176805 6.087521 1.771953 0.000000 46 H 3.518065 6.435994 6.082704 4.762083 4.411306 47 H 4.911906 6.909395 6.005914 4.906908 4.852999 48 H 3.563926 5.172154 4.573766 4.424129 4.756245 46 47 48 46 H 0.000000 47 H 1.775962 0.000000 48 H 1.774634 1.771162 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2319118 0.0729737 0.0655470 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.4774408573 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4349846708 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-13308.chk" B after Tr= 0.000054 -0.000015 0.000013 Rot= 1.000000 0.000000 0.000001 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 6.22D-15 for 916. Iteration 1 A*A^-1 deviation from orthogonality is 2.35D-15 for 1364 734. Iteration 1 A^-1*A deviation from unit magnitude is 6.22D-15 for 916. Iteration 1 A^-1*A deviation from orthogonality is 2.59D-15 for 3671 3670. Error on total polarization charges = 0.01037 SCF Done: E(RwB97XD) = -1794.99735037 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 0.000000253 0.000001678 0.000001325 2 9 0.000000453 0.000001714 0.000001443 3 9 -0.000001714 -0.000000555 -0.000000516 4 8 -0.000000641 -0.000000115 -0.000001026 5 7 0.000000529 -0.000000804 -0.000000228 6 7 0.000001428 -0.000000695 -0.000001145 7 7 0.000002202 -0.000001299 -0.000000047 8 7 0.000000033 -0.000000457 0.000000228 9 7 0.000000604 -0.000003501 -0.000001462 10 6 0.000003335 -0.000001625 -0.000000008 11 6 0.000001391 -0.000001137 -0.000000233 12 6 0.000000859 0.000000886 0.000000672 13 6 0.000000542 0.000000458 -0.000000015 14 6 -0.000000896 0.000000876 0.000000194 15 6 -0.000001436 0.000001752 0.000000574 16 6 -0.000000558 0.000001651 0.000000921 17 6 0.000000392 0.000001342 0.000001067 18 6 -0.000000096 0.000000846 0.000000167 19 6 -0.000001292 -0.000001844 -0.000002426 20 6 0.000000052 -0.000000362 -0.000000596 21 6 0.000000449 -0.000000110 -0.000000219 22 6 0.000000573 -0.000001340 -0.000000197 23 6 0.000000355 -0.000001990 -0.000001217 24 6 -0.000000324 -0.000001779 -0.000000878 25 6 -0.000001181 -0.000000869 -0.000000639 26 6 -0.000000534 0.000000572 0.000000307 27 6 -0.000001249 0.000000033 0.000000095 28 6 -0.000000662 0.000000136 -0.000000674 29 6 -0.000000986 0.000000529 0.000000426 30 6 -0.000000410 0.000001345 0.000001071 31 6 0.000000165 0.000001185 0.000000679 32 1 0.000002468 -0.000002432 -0.000000980 33 1 0.000001685 -0.000000096 0.000000523 34 1 -0.000000542 -0.000000499 0.000000165 35 1 -0.000000232 0.000001657 0.000000895 36 1 0.000000318 0.000001315 0.000001046 37 1 0.000000916 0.000000063 0.000000234 38 1 0.000000952 -0.000001125 -0.000000641 39 1 -0.000001164 -0.000002159 -0.000001589 40 1 -0.000001031 -0.000000911 -0.000000897 41 1 -0.000000999 -0.000000699 -0.000000530 42 1 -0.000000955 0.000000870 0.000000199 43 1 0.000000015 0.000001873 0.000001220 44 1 0.000001427 0.000000908 0.000000786 45 1 0.000001296 0.000000284 0.000000380 46 1 -0.000001933 0.000000701 0.000000037 47 1 -0.000001973 0.000002050 0.000000855 48 1 -0.000001885 0.000001678 0.000000656 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003501 RMS 0.000001127 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000000945 RMS 0.000000222 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 43 42 45 44 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 DE= 1.21D-10 DEPred=-3.19D-11 R=-3.79D+00 Trust test=-3.79D+00 RLast= 9.62D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 1 -1 0 ITU= 0 0 0 0 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 0 -1 ITU= 0 0 0 -1 0 0 0 -1 0 0 0 0 0 0 -1 0 1 -1 1 1 ITU= 1 0 -1 0 0 Eigenvalues --- 0.00181 0.00232 0.00287 0.00398 0.00450 Eigenvalues --- 0.00716 0.00848 0.01066 0.01534 0.01656 Eigenvalues --- 0.01759 0.01882 0.02006 0.02031 0.02119 Eigenvalues --- 0.02136 0.02152 0.02171 0.02193 0.02208 Eigenvalues --- 0.02215 0.02221 0.02242 0.02247 0.02272 Eigenvalues --- 0.02281 0.02299 0.02341 0.02380 0.02499 Eigenvalues --- 0.02629 0.02942 0.03215 0.04343 0.04776 Eigenvalues --- 0.04870 0.05108 0.05404 0.05502 0.05569 Eigenvalues --- 0.05649 0.06012 0.06483 0.07138 0.07277 Eigenvalues --- 0.08169 0.08521 0.08712 0.09319 0.12476 Eigenvalues --- 0.13773 0.14226 0.15103 0.15533 0.15727 Eigenvalues --- 0.15859 0.15924 0.15969 0.15994 0.16003 Eigenvalues --- 0.16006 0.16047 0.16104 0.16713 0.17412 Eigenvalues --- 0.18465 0.19694 0.20590 0.21628 0.22017 Eigenvalues --- 0.22106 0.22688 0.22992 0.23129 0.23317 Eigenvalues --- 0.23807 0.24470 0.24745 0.24954 0.25094 Eigenvalues --- 0.25220 0.25549 0.25570 0.26660 0.28321 Eigenvalues --- 0.28854 0.29418 0.30307 0.30636 0.32180 Eigenvalues --- 0.32392 0.32903 0.33834 0.34487 0.34570 Eigenvalues --- 0.34712 0.34850 0.35128 0.35428 0.35494 Eigenvalues --- 0.35513 0.35585 0.35601 0.35701 0.35804 Eigenvalues --- 0.36060 0.36173 0.36372 0.37204 0.37523 Eigenvalues --- 0.37929 0.39582 0.41004 0.41287 0.42040 Eigenvalues --- 0.43326 0.43482 0.44739 0.45464 0.46197 Eigenvalues --- 0.46275 0.46963 0.47255 0.47953 0.48449 Eigenvalues --- 0.49328 0.49874 0.50609 0.50783 0.52299 Eigenvalues --- 0.53154 0.53521 0.55880 0.56550 0.59938 Eigenvalues --- 0.63789 0.65642 1.27248 En-DIIS/RFO-DIIS IScMMF= 0 using points: 65 64 63 62 61 RFO step: Lambda=-2.69547371D-11. DidBck=T Rises=F RFO-DIIS coefs: 0.17186 0.23243 0.24866 0.33399 0.01305 Iteration 1 RMS(Cart)= 0.00003838 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27539 0.00000 0.00000 0.00000 0.00000 3.27539 R2 3.24657 0.00000 0.00000 0.00000 0.00000 3.24657 R3 2.55986 0.00000 0.00000 0.00000 0.00000 2.55986 R4 2.54146 0.00000 0.00000 0.00000 0.00000 2.54146 R5 2.65407 0.00000 0.00000 0.00000 0.00000 2.65406 R6 1.84110 0.00000 0.00000 0.00000 0.00000 1.84110 R7 2.55558 0.00000 0.00000 0.00000 0.00000 2.55558 R8 2.54013 0.00000 0.00000 0.00000 0.00000 2.54013 R9 2.73568 0.00000 0.00000 0.00000 0.00000 2.73568 R10 2.49454 0.00000 0.00000 0.00000 0.00000 2.49454 R11 2.56897 0.00000 0.00000 0.00000 0.00000 2.56897 R12 2.49730 0.00000 0.00000 0.00000 0.00000 2.49730 R13 2.46222 0.00000 0.00000 0.00000 0.00000 2.46222 R14 2.60716 0.00000 0.00000 0.00000 0.00000 2.60716 R15 2.19181 0.00000 0.00000 0.00000 0.00000 2.19182 R16 2.04249 0.00000 0.00000 0.00000 0.00000 2.04249 R17 2.04181 0.00000 0.00000 0.00000 0.00000 2.04181 R18 2.93579 0.00000 0.00000 0.00000 0.00000 2.93579 R19 2.06050 0.00000 0.00000 0.00000 0.00000 2.06050 R20 2.06040 0.00000 0.00000 0.00000 0.00000 2.06040 R21 2.95522 0.00000 0.00000 0.00000 0.00000 2.95522 R22 2.88413 0.00000 0.00000 0.00000 0.00000 2.88413 R23 2.90171 0.00000 0.00000 0.00000 0.00000 2.90171 R24 2.84683 0.00000 0.00000 0.00000 0.00000 2.84683 R25 2.06379 0.00000 0.00000 0.00000 0.00000 2.06379 R26 2.06364 0.00000 0.00000 0.00000 0.00000 2.06364 R27 2.06424 0.00000 0.00000 0.00000 0.00000 2.06424 R28 2.06410 0.00000 0.00000 0.00000 0.00000 2.06410 R29 2.58135 0.00000 0.00000 0.00000 0.00000 2.58135 R30 2.04049 0.00000 0.00000 0.00000 0.00000 2.04049 R31 2.78674 0.00000 0.00000 0.00000 0.00000 2.78674 R32 2.71259 0.00000 0.00000 0.00000 0.00000 2.71258 R33 2.64609 0.00000 0.00000 0.00000 0.00000 2.64609 R34 2.64536 0.00000 0.00000 0.00000 0.00000 2.64535 R35 2.61841 0.00000 0.00000 0.00000 0.00000 2.61841 R36 2.04922 0.00000 0.00000 0.00000 0.00000 2.04922 R37 2.64503 0.00000 0.00000 0.00000 0.00000 2.64503 R38 2.04820 0.00000 0.00000 0.00000 0.00000 2.04820 R39 2.64400 0.00000 0.00000 0.00000 0.00000 2.64400 R40 2.61939 0.00000 0.00000 0.00000 0.00000 2.61939 R41 2.04843 0.00000 0.00000 0.00000 0.00000 2.04843 R42 2.04765 0.00000 0.00000 0.00000 0.00000 2.04765 R43 2.63380 0.00000 0.00000 0.00000 0.00000 2.63380 R44 2.63595 0.00000 0.00000 0.00000 0.00000 2.63594 R45 2.61785 0.00000 0.00000 0.00000 0.00000 2.61785 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61717 0.00000 0.00000 0.00000 0.00000 2.61717 R48 2.62746 0.00000 0.00000 0.00000 0.00000 2.62746 R49 2.04688 0.00000 0.00000 0.00000 0.00000 2.04688 R50 2.61597 0.00000 0.00000 0.00000 0.00000 2.61597 R51 2.04730 0.00000 0.00000 0.00000 0.00000 2.04730 A1 1.56332 0.00000 0.00000 0.00000 0.00000 1.56332 A2 1.86063 0.00000 0.00000 0.00000 0.00000 1.86064 A3 1.91280 0.00000 0.00000 0.00000 0.00000 1.91279 A4 2.11298 0.00000 0.00000 0.00000 0.00000 2.11298 A5 2.25553 0.00000 0.00000 0.00000 0.00000 2.25553 A6 1.78837 0.00000 0.00000 0.00000 0.00000 1.78838 A7 1.78572 0.00000 0.00000 0.00000 0.00000 1.78572 A8 1.95767 0.00000 0.00000 0.00000 0.00000 1.95767 A9 2.00894 0.00000 0.00000 0.00000 0.00000 2.00894 A10 2.12277 0.00000 0.00000 0.00000 0.00000 2.12277 A11 2.15146 0.00000 0.00000 0.00000 0.00000 2.15146 A12 1.92894 0.00000 0.00000 0.00000 0.00000 1.92894 A13 2.14437 0.00000 0.00000 0.00000 0.00000 2.14437 A14 2.20985 0.00000 0.00000 0.00000 0.00000 2.20985 A15 1.95449 0.00000 0.00000 0.00000 0.00000 1.95449 A16 1.90065 0.00000 0.00000 0.00000 0.00000 1.90065 A17 1.86028 0.00000 0.00000 0.00000 0.00000 1.86028 A18 1.93133 0.00000 0.00000 0.00000 0.00000 1.93134 A19 1.91787 0.00000 0.00000 0.00000 0.00000 1.91787 A20 1.89709 0.00000 0.00000 0.00000 0.00000 1.89709 A21 1.91354 0.00000 0.00000 0.00000 0.00000 1.91354 A22 1.92945 0.00000 0.00000 0.00000 0.00000 1.92945 A23 1.86964 0.00000 0.00000 0.00000 0.00000 1.86964 A24 1.91501 0.00000 0.00000 0.00000 0.00000 1.91501 A25 1.90809 0.00000 0.00000 0.00000 0.00000 1.90809 A26 1.92754 0.00000 0.00000 0.00000 0.00000 1.92754 A27 1.94413 0.00000 0.00000 0.00000 0.00000 1.94412 A28 1.92663 0.00000 0.00000 0.00000 0.00000 1.92663 A29 1.88489 0.00000 0.00000 0.00000 0.00000 1.88490 A30 1.91484 0.00000 0.00000 0.00000 0.00000 1.91484 A31 1.90223 0.00000 0.00000 0.00000 0.00000 1.90223 A32 1.88994 0.00000 0.00000 0.00000 0.00000 1.88995 A33 1.92285 0.00000 0.00000 0.00000 0.00000 1.92285 A34 1.92531 0.00000 0.00000 0.00000 0.00000 1.92531 A35 1.92877 0.00000 0.00000 0.00000 0.00000 1.92877 A36 1.89867 0.00000 0.00000 0.00000 0.00000 1.89867 A37 1.89667 0.00000 0.00000 0.00000 0.00000 1.89667 A38 1.89083 0.00000 0.00000 0.00000 0.00000 1.89083 A39 1.98477 0.00000 0.00000 0.00000 0.00000 1.98478 A40 2.14638 0.00000 0.00000 0.00000 0.00000 2.14638 A41 2.15194 0.00000 0.00000 0.00000 0.00000 2.15193 A42 1.92595 0.00000 0.00000 0.00000 0.00000 1.92595 A43 2.10973 0.00000 0.00000 0.00000 0.00000 2.10973 A44 2.24728 0.00000 0.00000 0.00000 0.00000 2.24729 A45 1.99295 0.00000 0.00000 0.00000 0.00000 1.99295 A46 2.08175 0.00000 0.00000 0.00000 0.00000 2.08175 A47 2.20844 0.00000 0.00000 0.00000 0.00000 2.20844 A48 2.11336 0.00000 0.00000 0.00000 0.00000 2.11336 A49 2.09043 0.00000 0.00000 0.00000 0.00000 2.09043 A50 2.07939 0.00000 0.00000 0.00000 0.00000 2.07939 A51 2.10631 0.00000 0.00000 0.00000 0.00000 2.10630 A52 2.10029 0.00000 0.00000 0.00000 0.00000 2.10029 A53 2.07645 0.00000 0.00000 0.00000 0.00000 2.07645 A54 2.08794 0.00000 0.00000 0.00000 0.00000 2.08794 A55 2.09921 0.00000 0.00000 0.00000 0.00000 2.09921 A56 2.09599 0.00000 0.00000 0.00000 0.00000 2.09599 A57 2.09185 0.00000 0.00000 0.00000 0.00000 2.09185 A58 2.09286 0.00000 0.00000 0.00000 0.00000 2.09286 A59 2.09847 0.00000 0.00000 0.00000 0.00000 2.09847 A60 2.08788 0.00000 0.00000 0.00000 0.00000 2.08788 A61 2.09572 0.00000 0.00000 0.00000 0.00000 2.09572 A62 2.09958 0.00000 0.00000 0.00000 0.00000 2.09958 A63 2.10633 0.00000 0.00000 0.00000 0.00000 2.10633 A64 2.08526 0.00000 0.00000 0.00000 0.00000 2.08526 A65 2.09157 0.00000 0.00000 0.00000 0.00000 2.09157 A66 2.09924 0.00000 0.00000 0.00000 0.00000 2.09924 A67 2.13976 0.00000 0.00000 0.00000 0.00000 2.13976 A68 2.04377 0.00000 0.00000 0.00000 0.00000 2.04377 A69 2.09304 0.00000 0.00000 0.00000 0.00000 2.09304 A70 2.08884 0.00000 0.00000 0.00000 0.00000 2.08884 A71 2.10130 0.00000 0.00000 0.00000 0.00000 2.10130 A72 2.06891 0.00000 0.00000 0.00000 0.00000 2.06891 A73 2.07603 0.00000 0.00000 0.00000 0.00000 2.07604 A74 2.13824 0.00000 0.00000 0.00000 0.00000 2.13824 A75 2.06201 0.00000 0.00000 0.00000 0.00000 2.06201 A76 2.10255 0.00000 0.00000 0.00000 0.00000 2.10255 A77 2.11863 0.00000 0.00000 0.00000 0.00000 2.11863 A78 2.08163 0.00000 0.00000 0.00000 0.00000 2.08163 A79 2.11828 0.00000 0.00000 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-0.01465 D70 3.13763 0.00000 0.00000 0.00001 0.00001 3.13764 D71 3.10445 0.00000 -0.00001 0.00000 -0.00001 3.10444 D72 -0.02645 0.00000 0.00000 0.00000 0.00000 -0.02645 D73 2.83196 0.00000 0.00001 0.00000 0.00001 2.83197 D74 -0.30742 0.00000 0.00001 0.00000 0.00001 -0.30741 D75 -0.32082 0.00000 0.00001 0.00000 0.00000 -0.32082 D76 2.82299 0.00000 0.00001 0.00000 0.00000 2.82299 D77 3.13259 0.00000 0.00000 0.00000 0.00000 3.13259 D78 -0.02754 0.00000 0.00000 0.00000 0.00000 -0.02754 D79 -0.01121 0.00000 0.00000 0.00000 0.00000 -0.01121 D80 3.11185 0.00000 0.00000 0.00000 0.00000 3.11185 D81 -3.13623 0.00000 0.00000 0.00000 0.00000 -3.13623 D82 -0.00115 0.00000 0.00000 0.00000 0.00000 -0.00115 D83 0.00754 0.00000 0.00000 0.00000 0.00000 0.00754 D84 -3.14057 0.00000 0.00000 0.00000 0.00000 -3.14057 D85 0.00728 0.00000 0.00000 0.00000 0.00000 0.00728 D86 3.13921 0.00000 0.00000 0.00000 0.00000 3.13921 D87 -3.11602 0.00000 0.00000 0.00000 0.00000 -3.11603 D88 0.01591 0.00000 0.00000 0.00000 0.00000 0.01590 D89 3.13798 0.00000 0.00000 0.00000 0.00000 3.13798 D90 0.00040 0.00000 0.00000 0.00000 0.00000 0.00040 D91 0.00603 0.00000 0.00000 0.00000 0.00000 0.00603 D92 -3.13155 0.00000 0.00000 0.00000 0.00000 -3.13155 D93 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D94 0.00317 0.00000 0.00000 0.00000 0.00000 0.00317 D95 -0.00401 0.00000 0.00000 0.00000 0.00000 -0.00401 D96 3.14074 0.00000 0.00000 0.00000 0.00000 3.14074 D97 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00001 D98 -3.13507 0.00000 0.00000 0.00000 0.00000 -3.13507 D99 3.13841 0.00000 0.00000 0.00000 0.00000 3.13841 D100 0.00335 0.00000 0.00000 0.00000 0.00000 0.00335 D101 -3.10965 0.00000 0.00000 0.00000 0.00000 -3.10965 D102 0.02720 0.00000 0.00000 0.00000 0.00000 0.02720 D103 0.00176 0.00000 0.00000 0.00000 0.00000 0.00176 D104 3.13861 0.00000 0.00000 0.00000 0.00000 3.13861 D105 -0.02215 0.00000 0.00000 0.00000 0.00000 -0.02215 D106 3.10872 0.00000 0.00000 0.00000 0.00000 3.10872 D107 -3.13280 0.00000 0.00000 0.00000 0.00000 -3.13280 D108 -0.00193 0.00000 0.00000 0.00000 0.00000 -0.00194 D109 3.13917 0.00000 0.00000 0.00000 0.00000 3.13917 D110 -0.00043 0.00000 0.00000 0.00000 0.00000 -0.00043 D111 0.00235 0.00000 0.00000 0.00000 0.00000 0.00235 D112 -3.13725 0.00000 0.00000 0.00000 0.00000 -3.13725 D113 -3.14042 0.00000 0.00000 0.00000 0.00000 -3.14043 D114 0.00063 0.00000 0.00000 0.00000 0.00000 0.00062 D115 -0.00083 0.00000 0.00000 0.00000 0.00000 -0.00083 D116 3.14022 0.00000 0.00000 0.00000 0.00000 3.14022 D117 0.00069 0.00000 0.00000 0.00000 0.00000 0.00069 D118 3.14116 0.00000 0.00000 0.00000 0.00000 3.14116 D119 -3.14036 0.00000 0.00000 0.00000 0.00000 -3.14036 D120 0.00012 0.00000 0.00000 0.00000 0.00000 0.00012 D121 3.13176 0.00000 0.00000 0.00000 0.00000 3.13176 D122 0.00071 0.00000 0.00000 0.00000 0.00000 0.00072 D123 -0.00873 0.00000 0.00000 0.00000 0.00000 -0.00873 D124 -3.13978 0.00000 0.00000 0.00000 0.00000 -3.13978 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000179 0.000006 NO RMS Displacement 0.000038 0.000004 NO Predicted change in Energy=-4.346070D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992902 7.927693 6.677245 2 9 0 -2.007024 10.812335 2.835654 3 9 0 2.412032 9.469450 -0.000112 4 8 0 1.072984 8.393434 4.471211 5 7 0 1.117250 11.169700 5.084436 6 7 0 2.151763 10.906552 5.914740 7 7 0 2.699656 12.550849 4.462362 8 7 0 -0.511385 7.358187 6.486227 9 7 0 3.789802 4.281888 11.978585 10 6 0 3.071511 11.759324 5.503174 11 6 0 1.464068 12.145312 4.227282 12 6 0 -0.104888 10.396143 5.145312 13 6 0 -0.064484 9.169024 4.193431 14 6 0 -1.365199 8.319446 4.372161 15 6 0 -1.373763 7.104242 3.433536 16 6 0 -1.499384 7.859311 5.800360 17 6 0 -2.209263 7.235664 8.040539 18 6 0 -0.890948 7.007103 7.765329 19 6 0 2.997856 4.744241 11.268428 20 6 0 0.109684 6.428975 8.681394 21 6 0 -0.108390 6.398457 10.064221 22 6 0 0.832832 5.843612 10.916358 23 6 0 2.017515 5.316170 10.389617 24 6 0 2.251280 5.348915 9.010529 25 6 0 1.300596 5.902587 8.167335 26 6 0 0.062456 9.652387 2.751354 27 6 0 1.187981 9.325462 1.997133 28 6 0 1.313256 9.799685 0.701565 29 6 0 0.352936 10.600271 0.105804 30 6 0 -0.775604 10.932580 0.846861 31 6 0 -0.899269 10.457746 2.141293 32 1 0 4.042588 11.816650 5.974268 33 1 0 0.794599 12.524710 3.468798 34 1 0 0.904683 7.946533 5.320418 35 1 0 -2.219799 8.957037 4.135845 36 1 0 -2.757781 7.022046 8.945756 37 1 0 -1.011562 6.825584 10.485838 38 1 0 0.658249 5.825459 11.985913 39 1 0 3.169994 4.940416 8.605427 40 1 0 1.475412 5.924254 7.098181 41 1 0 1.961293 8.705442 2.430142 42 1 0 0.485438 10.953806 -0.909427 43 1 0 -1.558932 11.555852 0.432549 44 1 0 -0.946217 11.045169 4.900705 45 1 0 -0.210285 10.061439 6.177615 46 1 0 -0.494586 6.482329 3.614659 47 1 0 -2.270368 6.502884 3.599945 48 1 0 -1.365045 7.426653 2.389963 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.904175 0.000000 3 F 8.727967 5.419683 0.000000 4 O 4.649186 4.244123 4.789947 0.000000 5 N 5.471837 3.865982 5.515427 2.843529 0.000000 6 N 5.993546 5.175438 6.092494 3.092459 1.352357 7 N 7.660580 5.274604 5.430601 4.464330 2.190561 8 N 2.553185 5.243544 7.421346 2.764462 4.375511 9 N 9.348860 12.642907 13.126242 8.980343 10.105136 10 C 7.268902 5.814117 5.997048 4.048243 2.083779 11 C 6.607209 3.970131 5.092125 3.780085 1.344178 12 C 4.096424 3.020903 5.802502 2.419222 1.447659 13 C 4.035575 2.884005 4.879466 1.404470 2.488592 14 C 2.848912 2.997881 5.891244 2.441316 3.846276 15 C 3.717705 3.808994 5.631730 2.953871 5.045648 16 C 1.733263 4.215154 7.178940 2.944316 4.279952 17 C 1.718011 6.318567 9.539299 4.985346 5.939770 18 C 2.539611 6.326698 8.790614 4.078008 5.342963 19 C 8.191612 11.531793 12.233183 7.951345 9.113998 20 C 3.986077 7.607035 9.482291 4.744754 6.035542 21 C 4.704315 8.679821 10.820088 6.054530 7.004656 22 C 6.078628 9.902058 11.610766 6.935358 7.903127 23 C 6.760624 10.171878 11.196063 6.737152 7.951052 24 C 6.292516 9.279612 9.909405 5.591322 7.112086 25 C 4.975495 7.966981 8.981369 4.462897 6.105764 26 C 5.265206 2.373886 3.622780 2.358821 2.976256 27 C 6.429384 3.622425 2.346917 2.646311 3.596895 28 C 7.599744 4.074808 1.344884 4.030572 4.596186 29 C 7.843541 3.614757 2.351563 4.944227 5.069044 30 C 6.923809 2.342254 3.608204 4.795879 4.647168 31 C 5.599940 1.354619 4.065348 3.685063 3.638038 32 H 8.069466 6.888930 6.622784 4.774530 3.125372 33 H 6.765490 3.343978 4.897350 4.260255 2.133177 34 H 4.127045 4.781727 5.735801 0.974268 3.238777 35 H 2.848851 2.275500 6.230776 3.357461 4.114802 36 H 2.453899 7.229334 10.618159 6.047893 6.865033 37 H 4.432351 8.683918 11.343111 6.555854 7.251091 38 H 6.777334 10.756386 12.649870 7.952185 8.740823 39 H 7.114984 9.724774 9.754074 5.780357 7.444133 40 H 4.914955 7.361374 7.989457 3.627639 5.630111 41 H 6.571668 4.511206 2.587084 2.247756 3.718905 42 H 8.877714 4.500891 2.596523 5.987653 6.030936 43 H 7.363154 2.555097 4.506531 5.765298 5.380624 44 H 4.130819 2.333229 6.146441 3.360556 2.075370 45 H 3.541957 3.867922 6.737307 2.709397 2.045881 46 H 4.208336 4.652233 5.517054 2.615966 5.170078 47 H 3.467263 4.384616 6.609523 3.938437 5.954733 48 H 4.613214 3.474712 4.914447 3.348171 5.237593 6 7 8 9 10 6 N 0.000000 7 N 2.261260 0.000000 8 N 4.473237 6.431994 0.000000 9 N 9.129051 11.227543 7.624291 0.000000 10 C 1.320054 1.359440 5.759648 9.917607 0.000000 11 C 2.203398 1.321514 5.649940 11.283845 2.088242 12 C 2.438239 3.602033 3.345515 9.962246 3.475030 13 C 3.300555 4.376018 2.955633 9.967359 4.273119 14 C 4.630517 5.868215 2.474327 10.036613 5.726809 15 C 5.748327 6.878717 3.182311 10.375257 6.761186 16 C 4.757061 6.436823 1.302951 8.885039 6.015937 17 C 6.083830 8.071680 2.305144 7.760270 7.401911 18 C 5.280953 7.384791 1.379649 6.862051 6.588021 19 C 8.206822 10.361205 6.482047 1.159859 9.080471 20 C 5.645632 7.873089 2.463315 5.387459 6.876491 21 C 6.530651 8.781677 3.726329 4.831207 7.723588 22 C 7.238033 9.493478 4.871028 3.508701 8.325256 23 C 7.162047 9.377539 5.079530 2.595296 8.154904 24 C 6.362480 8.529637 4.247540 3.509266 7.353071 25 C 5.553227 7.738447 2.868479 4.832022 6.673474 26 C 3.993137 4.275915 4.420624 11.308278 4.589782 27 C 4.333171 4.331932 5.187483 11.482007 4.665157 28 C 5.394947 4.861544 6.538543 12.796505 5.476047 29 C 6.088787 5.318971 7.208880 13.881532 6.153507 30 C 5.852654 5.269542 6.681957 13.747360 6.096314 31 C 4.873308 4.766624 5.351278 12.526010 5.363156 32 H 2.099296 2.151366 6.393642 9.637860 1.080837 33 H 3.231557 2.148743 6.124005 12.220140 3.147829 34 H 3.266519 5.015766 1.926268 8.129251 4.389296 35 H 5.106431 6.101077 3.316519 10.930732 6.141690 36 H 6.955578 8.969509 3.347920 7.718637 8.262797 37 H 6.896076 9.101321 4.065800 5.634873 8.114198 38 H 8.056503 10.295729 5.827851 3.491317 9.113753 39 H 6.623547 8.677839 4.887656 3.492279 7.492074 40 H 5.165393 7.235888 2.525472 5.645539 6.256167 41 H 4.125965 4.411604 4.937718 10.681013 4.472393 42 H 7.024822 6.025730 8.283588 14.884024 6.961183 43 H 6.651711 5.946846 7.440750 14.657096 6.869762 44 H 3.262662 3.968829 4.036929 10.875120 4.124939 45 H 2.522417 4.196071 2.737421 9.113460 3.756044 46 H 5.645112 6.910045 3.002217 9.651589 6.643057 47 H 6.656261 7.875454 3.486572 10.576393 7.732277 48 H 6.074676 6.861051 4.184830 11.331534 6.938814 11 12 13 14 15 11 C 0.000000 12 C 2.522696 0.000000 13 C 3.346029 1.553554 0.000000 14 C 4.760567 2.549278 1.563837 0.000000 15 C 5.839153 3.921330 2.560268 1.535516 0.000000 16 C 5.443016 2.968033 2.521211 1.506479 2.487522 17 C 7.220729 4.774867 4.810218 3.917144 4.683995 18 C 6.668213 4.355223 4.256219 3.668889 4.359699 19 C 10.329864 8.891769 8.888882 8.909368 9.277186 20 C 7.372244 5.318679 5.261181 4.931395 5.495145 21 C 8.340792 6.338546 6.491852 6.137533 6.787141 22 C 9.211602 7.410116 7.553893 7.334004 7.902587 23 C 9.215089 7.603516 7.587617 7.528094 7.942609 24 C 8.348064 6.779818 6.569660 6.589191 6.879314 25 C 7.383925 5.594645 5.322121 5.229820 5.568216 26 C 3.218316 2.512411 1.526217 2.538099 3.003521 27 C 3.605738 3.567758 2.533153 3.629263 3.682336 28 C 4.237381 4.702530 3.806446 4.778965 4.684992 29 C 4.539642 5.064377 4.351023 5.133805 5.126158 30 C 4.232505 4.383413 3.849071 4.427622 4.658847 31 C 3.575555 3.107888 2.562995 3.125091 3.625055 32 H 3.131891 4.461677 5.200899 6.636365 7.615705 33 H 1.080477 2.854921 3.538890 4.813007 5.838194 34 H 4.374655 2.655275 1.924544 2.488096 3.075889 35 H 4.872817 2.750073 2.166481 1.092112 2.154499 36 H 8.144683 5.732865 5.869238 4.953817 5.683910 37 H 8.578914 6.487847 6.781081 6.303469 7.067093 38 H 10.039235 8.262406 8.510262 8.263385 8.882990 39 H 8.601678 7.243080 6.914383 7.064444 7.216393 40 H 6.851551 5.129214 4.619241 4.608383 4.789550 41 H 3.912755 3.807850 2.725412 3.871173 3.833176 42 H 5.363132 6.108955 5.433877 6.185458 6.094021 43 H 4.887330 5.066488 4.698356 5.102196 5.371875 44 H 2.733732 1.090368 2.190345 2.807930 4.226853 45 H 3.309046 1.090315 2.180516 2.761889 4.198650 46 H 6.023373 4.220510 2.781780 2.169511 1.092032 47 H 6.795334 4.715393 3.510905 2.171531 1.092348 48 H 5.800463 4.242383 2.824856 2.173980 1.092277 16 17 18 19 20 16 C 0.000000 17 C 2.431310 0.000000 18 C 2.226557 1.365993 0.000000 19 C 7.734895 6.613664 5.702196 0.000000 20 C 3.596571 2.537511 1.474677 4.227600 0.000000 21 C 4.716934 3.034777 2.503547 3.719585 1.400249 22 C 5.972915 4.411631 3.775462 2.453549 2.420879 23 C 6.316441 5.202719 4.266767 1.435437 2.792164 24 C 5.538480 4.939347 3.764798 2.453795 2.421010 25 C 4.155867 3.756632 2.486851 3.720112 1.399861 26 C 3.866639 6.243134 5.748604 10.258996 6.749666 27 C 4.882218 7.240944 6.555060 10.498578 7.364218 28 C 6.137891 8.534804 7.909096 11.834440 8.745739 29 C 6.585735 8.991410 8.551399 12.879940 9.539373 30 C 5.874180 8.214108 7.955368 12.694235 9.079984 31 C 4.527778 6.848284 6.598242 11.451477 7.747381 32 H 6.812065 8.021256 7.118947 8.895985 7.198841 33 H 5.697761 7.609074 7.193416 11.234957 8.049737 34 H 2.453057 4.195361 3.175596 7.072119 3.772422 35 H 2.120049 4.267302 4.329116 9.790062 5.699089 36 H 3.489712 1.079779 2.208777 6.611396 2.940064 37 H 4.822890 2.753569 2.729224 4.584744 2.161136 38 H 6.859519 5.077134 4.648615 2.675365 3.403674 39 H 6.179923 5.875685 4.633380 2.675759 3.403979 40 H 3.778650 4.023017 2.686505 4.593607 2.150935 41 H 4.904140 7.143552 6.283618 9.740681 6.905716 42 H 7.650925 10.059219 9.629242 13.898600 10.611274 43 H 6.517772 8.773167 8.654882 13.585972 9.854573 44 H 3.356346 5.095701 4.951273 9.788018 6.059521 45 H 2.579431 3.930827 3.509003 8.030014 4.423357 46 H 2.771820 4.805834 4.202446 8.590592 5.102920 47 H 2.697432 4.501064 4.416725 9.468508 5.611705 48 H 3.440356 5.716484 5.412518 10.249750 6.538524 21 22 23 24 25 21 C 0.000000 22 C 1.385601 0.000000 23 C 2.407634 1.399689 0.000000 24 C 2.789238 2.426707 1.399142 0.000000 25 C 2.414395 2.789160 2.407570 1.386120 0.000000 26 C 8.005951 9.042540 8.998227 7.904941 6.702748 27 C 8.679046 9.581335 9.337898 8.132113 7.056922 28 C 10.062244 10.964640 10.698422 9.472494 8.421713 29 C 10.818416 11.820498 11.681154 10.510689 9.378410 30 C 10.293841 11.396466 11.419710 10.343347 9.121446 31 C 8.937343 10.064402 10.147822 9.122090 7.867787 32 H 7.957081 8.390707 8.114953 7.366088 6.877804 33 H 9.046876 10.005233 10.067587 9.182850 8.135404 34 H 5.091809 5.978460 5.818418 4.709338 3.526953 35 H 6.793380 8.061472 8.385727 7.534696 6.162448 36 H 2.942635 4.261980 5.272400 5.281501 4.281302 37 H 1.084398 2.133402 3.385691 3.873400 3.401978 38 H 2.146850 1.083862 2.157578 3.408482 3.872996 39 H 3.873211 3.408591 2.157019 1.083981 2.147638 40 H 3.395687 3.872711 3.390751 2.142444 1.083569 41 H 8.239231 9.026592 8.651218 7.392690 6.419338 42 H 11.896419 12.887357 12.720008 11.529898 10.419544 43 H 11.021429 12.176226 12.282826 11.252801 9.998161 44 H 6.996840 8.149190 8.469551 7.717639 6.493473 45 H 5.341677 6.429139 6.724703 6.024332 4.851576 46 H 6.461658 7.448812 7.319196 6.159531 4.928046 47 H 6.817031 7.974609 8.117504 7.145024 5.828653 48 H 7.844144 8.946290 8.938138 7.824750 6.542664 26 27 28 29 30 26 C 0.000000 27 C 1.393748 0.000000 28 C 2.405792 1.385308 0.000000 29 C 2.825208 2.428901 1.384949 0.000000 30 C 2.443018 2.785968 2.380735 1.390394 0.000000 31 C 1.394882 2.378962 2.720502 2.394065 1.384310 32 H 5.559915 5.492941 6.270471 7.037896 7.091323 33 H 3.049754 3.543407 3.918207 3.899777 3.446008 34 H 3.196775 3.609145 4.993487 5.876984 5.634941 35 H 2.758445 4.040147 4.998682 5.055731 4.099499 36 H 7.296783 8.316136 9.604963 10.031201 9.209419 37 H 8.304611 9.118415 10.487233 11.129026 10.480123 38 H 10.013862 10.597470 11.981654 12.807382 12.337630 39 H 8.132013 8.174751 9.462083 10.593081 10.567362 40 H 5.898332 6.137713 7.480772 8.486366 8.320421 41 H 2.146034 1.081634 2.145996 3.402900 3.867496 42 H 3.908187 3.404873 2.147690 1.083161 2.162226 43 H 3.410123 3.868862 3.377271 2.162207 1.083386 44 H 2.752630 3.992859 4.928411 4.987666 4.058995 45 H 3.461355 4.469143 5.690064 6.121638 5.430969 46 H 3.332396 3.678428 4.770667 5.476112 5.248278 47 H 4.010180 4.743009 5.666733 5.989935 5.425496 48 H 2.668756 3.205890 3.956674 4.270912 3.875581 31 32 33 34 35 31 C 0.000000 32 H 6.400021 0.000000 33 H 2.983923 4.162711 0.000000 34 H 4.434780 5.025114 4.939668 0.000000 35 H 2.823857 7.125636 4.718033 3.490949 0.000000 36 H 7.845943 8.835326 8.537903 5.235589 5.212375 37 H 9.101464 8.414834 9.218519 5.622285 6.806272 38 H 10.990928 9.137177 10.836965 6.999179 8.928242 39 H 9.422573 7.413974 9.463032 4.995964 8.072192 40 H 7.124774 6.524868 7.563197 2.752414 5.623859 41 H 3.367019 5.154826 4.126353 3.169553 4.522638 42 H 3.386795 7.796350 4.661778 6.930399 6.063016 43 H 2.135602 7.883888 3.961893 6.556512 4.572197 44 H 2.821635 5.160998 2.696264 3.633667 2.562678 45 H 4.113838 4.605328 3.796734 2.539836 3.070290 46 H 4.258935 7.389769 6.180101 2.647916 3.061401 47 H 4.432665 8.586439 6.758226 3.889100 2.512492 48 H 3.076737 7.833378 5.640757 3.742928 2.474022 36 37 38 39 40 36 H 0.000000 37 H 2.336606 0.000000 38 H 4.726905 2.457386 0.000000 39 H 6.291862 4.957340 4.303470 0.000000 40 H 4.747484 4.298099 4.956556 2.472113 0.000000 41 H 8.219288 8.790106 10.065038 7.332839 5.455426 42 H 11.095127 12.212096 13.878747 11.571524 9.507798 43 H 9.719430 11.124013 13.085623 11.529210 9.238657 44 H 5.985793 7.000205 8.945382 8.242340 6.075933 45 H 4.836346 5.447346 7.241146 6.598896 4.561284 46 H 5.816695 6.899144 8.475754 6.380784 4.040700 47 H 5.393032 7.007442 8.908432 7.556037 5.157841 48 H 6.714301 8.125849 9.936790 8.085787 5.700238 41 42 43 44 45 41 H 0.000000 42 H 4.287891 0.000000 43 H 4.950474 2.518493 0.000000 44 H 4.475670 5.984615 4.538792 0.000000 45 H 4.538506 7.176804 6.087521 1.771954 0.000000 46 H 3.518047 6.435986 6.082705 4.762079 4.411304 47 H 4.911889 6.909386 6.005916 4.906904 4.853003 48 H 3.563908 5.172144 4.573767 4.424127 4.756246 46 47 48 46 H 0.000000 47 H 1.775962 0.000000 48 H 1.774635 1.771162 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2319121 0.0729732 0.0655470 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.4772620713 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4348058442 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-13308.chk" B after Tr= -0.000055 0.000011 -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= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 8.44D-15 for 3673. Iteration 1 A*A^-1 deviation from orthogonality is 2.51D-15 for 3664 3574. Iteration 1 A^-1*A deviation from unit magnitude is 8.22D-15 for 3673. Iteration 1 A^-1*A deviation from orthogonality is 2.50D-15 for 3042 2472. Error on total polarization charges = 0.01037 SCF Done: E(RwB97XD) = -1794.99735037 A.U. after 3 cycles NFock= 3 Conv=0.71D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000212 0.000002087 0.000001057 2 9 0.000000488 0.000001995 0.000001207 3 9 -0.000001352 -0.000000565 -0.000000834 4 8 -0.000000062 0.000000084 -0.000000673 5 7 0.000001681 -0.000000277 0.000000032 6 7 0.000002031 -0.000001267 -0.000000435 7 7 0.000001963 -0.000001610 -0.000000014 8 7 -0.000000875 0.000000553 0.000000513 9 7 -0.000000489 -0.000002905 -0.000002248 10 6 0.000002250 -0.000001644 -0.000000648 11 6 0.000001461 -0.000000619 -0.000000140 12 6 0.000000904 0.000000211 0.000000337 13 6 -0.000000542 0.000000402 0.000000416 14 6 -0.000000191 0.000001651 0.000000832 15 6 -0.000001908 0.000001461 0.000000485 16 6 -0.000000538 0.000000622 0.000000568 17 6 0.000000214 0.000000817 0.000000799 18 6 0.000000400 0.000000538 0.000000230 19 6 0.000000978 -0.000002926 -0.000000780 20 6 -0.000000147 -0.000000305 -0.000000070 21 6 0.000000335 -0.000000416 -0.000000410 22 6 0.000000294 -0.000000981 -0.000000537 23 6 -0.000000347 -0.000001676 -0.000001103 24 6 -0.000000688 -0.000001629 -0.000001600 25 6 -0.000000658 -0.000000885 -0.000000934 26 6 -0.000000209 0.000000255 0.000000312 27 6 -0.000000644 -0.000000123 -0.000000474 28 6 -0.000001580 0.000000146 0.000000110 29 6 -0.000000570 0.000000772 0.000000130 30 6 -0.000000203 0.000001328 0.000000779 31 6 -0.000000512 0.000001383 0.000000649 32 1 0.000002319 -0.000002405 -0.000000959 33 1 0.000001873 -0.000000017 0.000000355 34 1 -0.000000747 -0.000000517 -0.000000155 35 1 -0.000000189 0.000001824 0.000001048 36 1 0.000000473 0.000001473 0.000001052 37 1 0.000000983 0.000000122 0.000000272 38 1 0.000000952 -0.000001129 -0.000000412 39 1 -0.000000914 -0.000002247 -0.000001587 40 1 -0.000001010 -0.000000954 -0.000000705 41 1 -0.000001094 -0.000000609 -0.000000597 42 1 -0.000001005 0.000000805 0.000000392 43 1 -0.000000117 0.000001940 0.000001225 44 1 0.000001361 0.000000802 0.000000836 45 1 0.000001259 0.000000385 0.000000453 46 1 -0.000001914 0.000000732 0.000000053 47 1 -0.000002033 0.000001846 0.000000693 48 1 -0.000001891 0.000001476 0.000000478 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002926 RMS 0.000001099 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000869 RMS 0.000000164 Search for a local minimum. Step number 66 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 43 42 45 44 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 DE= 1.59D-10 DEPred=-4.35D-11 R=-3.65D+00 Trust test=-3.65D+00 RLast= 9.27D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 1 -1 ITU= 0 0 0 0 0 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 0 ITU= -1 0 0 0 -1 0 0 0 -1 0 0 0 0 0 0 -1 0 1 -1 1 ITU= 1 1 0 -1 0 0 Eigenvalues --- 0.00000 0.00089 0.00254 0.00406 0.00591 Eigenvalues --- 0.00630 0.00830 0.00989 0.01279 0.01491 Eigenvalues --- 0.01755 0.01810 0.01892 0.02062 0.02091 Eigenvalues --- 0.02142 0.02156 0.02169 0.02195 0.02203 Eigenvalues --- 0.02217 0.02227 0.02244 0.02249 0.02262 Eigenvalues --- 0.02290 0.02314 0.02347 0.02402 0.02553 Eigenvalues --- 0.02586 0.03231 0.03661 0.03974 0.04523 Eigenvalues --- 0.04796 0.05031 0.05236 0.05473 0.05580 Eigenvalues --- 0.05600 0.06031 0.06379 0.07222 0.07449 Eigenvalues --- 0.07754 0.08683 0.09079 0.09396 0.11929 Eigenvalues --- 0.13000 0.14307 0.14650 0.15046 0.15695 Eigenvalues --- 0.15780 0.15909 0.15957 0.15998 0.15999 Eigenvalues --- 0.16030 0.16068 0.16085 0.16723 0.17065 Eigenvalues --- 0.19362 0.19982 0.20053 0.21649 0.22003 Eigenvalues --- 0.22101 0.22666 0.22829 0.23202 0.23239 Eigenvalues --- 0.23597 0.24118 0.24631 0.24752 0.24952 Eigenvalues --- 0.25231 0.25318 0.25937 0.26137 0.27766 Eigenvalues --- 0.28445 0.29195 0.30173 0.30511 0.31581 Eigenvalues --- 0.32385 0.32434 0.33202 0.34364 0.34532 Eigenvalues --- 0.34610 0.34914 0.35195 0.35288 0.35357 Eigenvalues --- 0.35484 0.35513 0.35579 0.35602 0.35663 Eigenvalues --- 0.35942 0.36105 0.36349 0.36976 0.37267 Eigenvalues --- 0.37650 0.38858 0.40189 0.41460 0.42947 Eigenvalues --- 0.43255 0.43804 0.44538 0.45073 0.45872 Eigenvalues --- 0.46375 0.46624 0.47038 0.47424 0.47968 Eigenvalues --- 0.48164 0.48841 0.49106 0.50210 0.52302 Eigenvalues --- 0.52607 0.53194 0.55095 0.56075 0.59139 Eigenvalues --- 0.63140 0.70050 1.27643 Eigenvalue 1 is 2.14D-12 Eigenvector: D65 D67 D63 D7 D5 1 -0.34545 -0.34173 -0.33686 0.27173 0.26951 D6 D76 D74 D75 D73 1 0.25917 0.24798 0.23776 0.23265 0.22242 En-DIIS/RFO-DIIS IScMMF= 0 using points: 66 65 64 63 62 RFO step: Lambda=-1.68751611D-11. DidBck=T Rises=F RFO-DIIS coefs: 0.36425 0.38851 0.08724 0.19216 -0.03217 Iteration 1 RMS(Cart)= 0.00002228 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27539 0.00000 0.00000 0.00000 0.00000 3.27539 R2 3.24657 0.00000 0.00000 0.00000 0.00000 3.24657 R3 2.55986 0.00000 0.00000 0.00000 0.00000 2.55986 R4 2.54146 0.00000 0.00000 0.00000 0.00000 2.54146 R5 2.65406 0.00000 0.00000 0.00000 0.00000 2.65406 R6 1.84110 0.00000 0.00000 0.00000 0.00000 1.84110 R7 2.55558 0.00000 0.00000 0.00000 0.00000 2.55558 R8 2.54013 0.00000 0.00000 0.00000 0.00000 2.54013 R9 2.73568 0.00000 0.00000 0.00000 0.00000 2.73568 R10 2.49454 0.00000 0.00000 0.00000 0.00000 2.49454 R11 2.56897 0.00000 0.00000 0.00000 0.00000 2.56897 R12 2.49730 0.00000 0.00000 0.00000 0.00000 2.49730 R13 2.46222 0.00000 0.00000 0.00000 0.00000 2.46222 R14 2.60716 0.00000 0.00000 0.00000 0.00000 2.60716 R15 2.19182 0.00000 0.00000 0.00000 0.00000 2.19182 R16 2.04249 0.00000 0.00000 0.00000 0.00000 2.04249 R17 2.04181 0.00000 0.00000 0.00000 0.00000 2.04181 R18 2.93579 0.00000 0.00000 0.00000 0.00000 2.93579 R19 2.06050 0.00000 0.00000 0.00000 0.00000 2.06050 R20 2.06040 0.00000 0.00000 0.00000 0.00000 2.06040 R21 2.95522 0.00000 0.00000 0.00000 0.00000 2.95522 R22 2.88413 0.00000 0.00000 0.00000 0.00000 2.88413 R23 2.90171 0.00000 0.00000 0.00000 0.00000 2.90171 R24 2.84683 0.00000 0.00000 0.00000 0.00000 2.84683 R25 2.06379 0.00000 0.00000 0.00000 0.00000 2.06379 R26 2.06364 0.00000 0.00000 0.00000 0.00000 2.06364 R27 2.06424 0.00000 0.00000 0.00000 0.00000 2.06424 R28 2.06410 0.00000 0.00000 0.00000 0.00000 2.06410 R29 2.58135 0.00000 0.00000 0.00000 0.00000 2.58135 R30 2.04049 0.00000 0.00000 0.00000 0.00000 2.04049 R31 2.78674 0.00000 0.00000 0.00000 0.00000 2.78674 R32 2.71258 0.00000 0.00000 0.00000 0.00000 2.71258 R33 2.64609 0.00000 0.00000 0.00000 0.00000 2.64609 R34 2.64535 0.00000 0.00000 0.00000 0.00000 2.64535 R35 2.61841 0.00000 0.00000 0.00000 0.00000 2.61841 R36 2.04922 0.00000 0.00000 0.00000 0.00000 2.04922 R37 2.64503 0.00000 0.00000 0.00000 0.00000 2.64503 R38 2.04820 0.00000 0.00000 0.00000 0.00000 2.04820 R39 2.64400 0.00000 0.00000 0.00000 0.00000 2.64400 R40 2.61939 0.00000 0.00000 0.00000 0.00000 2.61939 R41 2.04843 0.00000 0.00000 0.00000 0.00000 2.04843 R42 2.04765 0.00000 0.00000 0.00000 0.00000 2.04765 R43 2.63380 0.00000 0.00000 0.00000 0.00000 2.63380 R44 2.63594 0.00000 0.00000 0.00000 0.00000 2.63594 R45 2.61785 0.00000 0.00000 0.00000 0.00000 2.61785 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61717 0.00000 0.00000 0.00000 0.00000 2.61717 R48 2.62746 0.00000 0.00000 0.00000 0.00000 2.62746 R49 2.04688 0.00000 0.00000 0.00000 0.00000 2.04688 R50 2.61597 0.00000 0.00000 0.00000 0.00000 2.61597 R51 2.04730 0.00000 0.00000 0.00000 0.00000 2.04730 A1 1.56332 0.00000 0.00000 0.00000 0.00000 1.56333 A2 1.86064 0.00000 0.00000 0.00000 0.00000 1.86063 A3 1.91279 0.00000 0.00000 0.00000 0.00000 1.91279 A4 2.11298 0.00000 0.00000 0.00000 0.00000 2.11298 A5 2.25553 0.00000 0.00000 0.00000 0.00000 2.25553 A6 1.78838 0.00000 0.00000 0.00000 0.00000 1.78838 A7 1.78572 0.00000 0.00000 0.00000 0.00000 1.78572 A8 1.95767 0.00000 0.00000 0.00000 0.00000 1.95767 A9 2.00894 0.00000 0.00000 0.00000 0.00000 2.00893 A10 2.12277 0.00000 0.00000 0.00000 0.00000 2.12277 A11 2.15146 0.00000 0.00000 0.00000 0.00000 2.15146 A12 1.92894 0.00000 0.00000 0.00000 0.00000 1.92894 A13 2.14437 0.00000 0.00000 0.00000 0.00000 2.14437 A14 2.20985 0.00000 0.00000 0.00000 0.00000 2.20985 A15 1.95449 0.00000 0.00000 0.00000 0.00000 1.95449 A16 1.90065 0.00000 0.00000 0.00000 0.00000 1.90064 A17 1.86028 0.00000 0.00000 0.00000 0.00000 1.86028 A18 1.93134 0.00000 0.00000 0.00000 0.00000 1.93133 A19 1.91787 0.00000 0.00000 0.00000 0.00000 1.91787 A20 1.89709 0.00000 0.00000 0.00000 0.00000 1.89709 A21 1.91354 0.00000 0.00000 0.00000 0.00000 1.91354 A22 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Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000104 0.000006 NO RMS Displacement 0.000022 0.000004 NO Predicted change in Energy=-3.463450D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992912 7.927656 6.677231 2 9 0 -2.007020 10.812348 2.835669 3 9 0 2.412030 9.469471 -0.000111 4 8 0 1.072975 8.393413 4.471197 5 7 0 1.117261 11.169675 5.084439 6 7 0 2.151775 10.906516 5.914737 7 7 0 2.699669 12.550827 4.462379 8 7 0 -0.511389 7.358180 6.486220 9 7 0 3.789814 4.281943 11.978603 10 6 0 3.071524 11.759292 5.503182 11 6 0 1.464082 12.145294 4.227294 12 6 0 -0.104882 10.396127 5.145312 13 6 0 -0.064488 9.169011 4.193426 14 6 0 -1.365206 8.319440 4.372156 15 6 0 -1.373782 7.104244 3.433521 16 6 0 -1.499391 7.859294 5.800351 17 6 0 -2.209272 7.235629 8.040525 18 6 0 -0.890952 7.007089 7.765321 19 6 0 2.997869 4.744288 11.268439 20 6 0 0.109684 6.428976 8.681391 21 6 0 -0.108388 6.398472 10.064217 22 6 0 0.832838 5.843643 10.916360 23 6 0 2.017524 5.316201 10.389623 24 6 0 2.251286 5.348933 9.010536 25 6 0 1.300599 5.902591 8.167336 26 6 0 0.062451 9.652384 2.751354 27 6 0 1.187975 9.325464 1.997130 28 6 0 1.313254 9.799699 0.701567 29 6 0 0.352936 10.600294 0.105814 30 6 0 -0.775603 10.932600 0.846873 31 6 0 -0.899270 10.457755 2.141301 32 1 0 4.042602 11.816611 5.974278 33 1 0 0.794613 12.524697 3.468811 34 1 0 0.904670 7.946508 5.320402 35 1 0 -2.219802 8.957040 4.135845 36 1 0 -2.757791 7.022003 8.945740 37 1 0 -1.011562 6.825601 10.485830 38 1 0 0.658257 5.825501 11.985915 39 1 0 3.170002 4.940434 8.605437 40 1 0 1.475412 5.924246 7.098181 41 1 0 1.961285 8.705437 2.430134 42 1 0 0.485441 10.953839 -0.909414 43 1 0 -1.558928 11.555880 0.432568 44 1 0 -0.946206 11.045162 4.900706 45 1 0 -0.210282 10.061422 6.177615 46 1 0 -0.494612 6.482320 3.614641 47 1 0 -2.270394 6.502894 3.599925 48 1 0 -1.365059 7.426664 2.389951 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.904185 0.000000 3 F 8.727972 5.419683 0.000000 4 O 4.649188 4.244121 4.789945 0.000000 5 N 5.471855 3.865977 5.515412 2.843528 0.000000 6 N 5.993564 5.175433 6.092476 3.092459 1.352356 7 N 7.660598 5.274601 5.430590 4.464336 2.190560 8 N 2.553184 5.243540 7.421349 2.764459 4.375498 9 N 9.348857 12.642892 13.126246 8.980342 10.105092 10 C 7.268921 5.814116 5.997037 4.048250 2.083780 11 C 6.607228 3.970127 5.092111 3.780088 1.344178 12 C 4.096443 3.020898 5.802493 2.419223 1.447658 13 C 4.035581 2.884006 4.879465 1.404468 2.488592 14 C 2.848911 2.997884 5.891248 2.441313 3.846274 15 C 3.717693 3.808996 5.631740 2.953869 5.045646 16 C 1.733262 4.215157 7.178944 2.944316 4.279955 17 C 1.718011 6.318572 9.539303 4.985349 5.939780 18 C 2.539610 6.326695 8.790617 4.078008 5.342955 19 C 8.191610 11.531777 12.233184 7.951341 9.113953 20 C 3.986076 7.607027 9.482293 4.744752 6.035520 21 C 4.704313 8.679805 10.820085 6.054526 7.004626 22 C 6.078626 9.902040 11.610763 6.935353 7.903089 23 C 6.760623 10.171864 11.196065 6.737149 7.951013 24 C 6.292514 9.279604 9.909411 5.591321 7.112052 25 C 4.975494 7.966978 8.981376 4.462897 6.105739 26 C 5.265211 2.373886 3.622780 2.358819 2.976253 27 C 6.429388 3.622425 2.346918 2.646309 3.596886 28 C 7.599748 4.074809 1.344883 4.030569 4.596174 29 C 7.843546 3.614757 2.351562 4.944224 5.069032 30 C 6.923816 2.342255 3.608203 4.795877 4.647160 31 C 5.599947 1.354619 4.065348 3.685061 3.638033 32 H 8.069484 6.888928 6.622776 4.774538 3.125373 33 H 6.765508 3.343973 4.897332 4.260255 2.133176 34 H 4.127043 4.781723 5.735801 0.974269 3.238777 35 H 2.848855 2.275501 6.230777 3.357456 4.114799 36 H 2.453899 7.229339 10.618163 6.047897 6.865046 37 H 4.432347 8.683897 11.343104 6.555848 7.251062 38 H 6.777331 10.756363 12.649864 7.952179 8.740781 39 H 7.114983 9.724770 9.754084 5.780357 7.444100 40 H 4.914954 7.361377 7.989469 3.627642 5.630093 41 H 6.571670 4.511206 2.587085 2.247753 3.718894 42 H 8.877720 4.500891 2.596522 5.987650 6.030924 43 H 7.363161 2.555097 4.506531 5.765296 5.380617 44 H 4.130846 2.333218 6.146427 3.360556 2.075369 45 H 3.541977 3.867914 6.737301 2.709402 2.045881 46 H 4.208320 4.652238 5.517071 2.615969 5.170080 47 H 3.467246 4.384615 6.609533 3.938438 5.954732 48 H 4.613205 3.474713 4.914454 3.348163 5.237586 6 7 8 9 10 6 N 0.000000 7 N 2.261259 0.000000 8 N 4.473222 6.431983 0.000000 9 N 9.128998 11.227488 7.624293 0.000000 10 C 1.320054 1.359440 5.759636 9.917548 0.000000 11 C 2.203398 1.321514 5.649929 11.283799 2.088244 12 C 2.438239 3.602032 3.345505 9.962217 3.475031 13 C 3.300554 4.376023 2.955627 9.967349 4.273124 14 C 4.630515 5.868218 2.474327 10.036616 5.726812 15 C 5.748326 6.878722 3.182322 10.375284 6.761191 16 C 4.757064 6.436828 1.302951 8.885040 6.015942 17 C 6.083840 8.071689 2.305144 7.760268 7.401921 18 C 5.280944 7.384782 1.379649 6.862050 6.588013 19 C 8.206768 10.361150 6.482047 1.159859 9.080412 20 C 5.645606 7.873064 2.463316 5.387458 6.876465 21 C 6.530618 8.781643 3.726327 4.831205 7.723553 22 C 7.237990 9.493432 4.871027 3.508699 8.325209 23 C 7.162000 9.377492 5.079531 2.595295 8.154854 24 C 6.362437 8.529599 4.247542 3.509268 7.353028 25 C 5.553194 7.738421 2.868482 4.832023 6.673443 26 C 3.993134 4.275921 4.420621 11.308271 4.589787 27 C 4.333160 4.331932 5.187482 11.482006 4.665156 28 C 5.394934 4.861539 6.538543 12.796505 5.476042 29 C 6.088775 5.318965 7.208879 13.881527 6.153502 30 C 5.852646 5.269540 6.681955 13.747352 6.096312 31 C 4.873303 4.766625 5.351275 12.526000 5.363157 32 H 2.099296 2.151367 6.393631 9.637792 1.080837 33 H 3.231556 2.148744 6.123993 12.220097 3.147831 34 H 3.266520 5.015773 1.926261 8.129252 4.389304 35 H 5.106427 6.101075 3.316518 10.930730 6.141690 36 H 6.955591 8.969520 3.347921 7.718634 8.262809 37 H 6.896047 9.101287 4.065796 5.634871 8.114166 38 H 8.056458 10.295678 5.827849 3.491314 9.113702 39 H 6.623503 8.677801 4.887659 3.492281 7.492029 40 H 5.165367 7.235871 2.525478 5.645541 6.256145 41 H 4.125954 4.411604 4.937718 10.681015 4.472391 42 H 7.024809 6.025722 8.283588 14.884020 6.961176 43 H 6.651704 5.946843 7.440748 14.657085 6.869759 44 H 3.262663 3.968824 4.036924 10.875092 4.124938 45 H 2.522420 4.196068 2.737410 9.113430 3.756045 46 H 5.645114 6.910055 3.002229 9.651623 6.643067 47 H 6.656261 7.875458 3.486591 10.576435 7.732283 48 H 6.074669 6.861051 4.184837 11.331559 6.938814 11 12 13 14 15 11 C 0.000000 12 C 2.522695 0.000000 13 C 3.346033 1.553555 0.000000 14 C 4.760569 2.549278 1.563836 0.000000 15 C 5.839155 3.921330 2.560267 1.535516 0.000000 16 C 5.443021 2.968039 2.521212 1.506479 2.487521 17 C 7.220739 4.774878 4.810221 3.917145 4.683993 18 C 6.668206 4.355219 4.256216 3.668890 4.359708 19 C 10.329817 8.891739 8.888870 8.909369 9.277212 20 C 7.372223 5.318663 5.261174 4.931396 5.495161 21 C 8.340762 6.338524 6.491841 6.137530 6.787154 22 C 9.211563 7.410089 7.553880 7.334002 7.902605 23 C 9.215049 7.603490 7.587607 7.528096 7.942632 24 C 8.348031 6.779797 6.569654 6.589196 6.879340 25 C 7.383902 5.594629 5.322117 5.229825 5.568239 26 C 3.218318 2.512408 1.526216 2.538098 3.003520 27 C 3.605733 3.567751 2.533152 3.629265 3.682340 28 C 4.237371 4.702522 3.806445 4.778968 4.684999 29 C 4.539633 5.064368 4.351022 5.133808 5.126164 30 C 4.232500 4.383406 3.849071 4.427624 4.658849 31 C 3.575554 3.107883 2.562994 3.125092 3.625056 32 H 3.131893 4.461679 5.200904 6.636368 7.615711 33 H 1.080477 2.854918 3.538891 4.813007 5.838192 34 H 4.374658 2.655275 1.924540 2.488089 3.075885 35 H 4.872815 2.750069 2.166477 1.092112 2.154498 36 H 8.144695 5.732878 5.869242 4.953817 5.683907 37 H 8.578883 6.487824 6.781067 6.303462 7.067100 38 H 10.039191 8.262376 8.510247 8.263381 8.883006 39 H 8.601646 7.243060 6.914379 7.064451 7.216422 40 H 6.851537 5.129205 4.619241 4.608392 4.789575 41 H 3.912750 3.807844 2.725410 3.871174 3.833181 42 H 5.363121 6.108947 5.433876 6.185461 6.094028 43 H 4.887324 5.066482 4.698356 5.102198 5.371878 44 H 2.733727 1.090369 2.190345 2.807932 4.226853 45 H 3.309044 1.090315 2.180518 2.761889 4.198652 46 H 6.023379 4.220513 2.781781 2.169510 1.092031 47 H 6.795335 4.715393 3.510904 2.171531 1.092349 48 H 5.800460 4.242378 2.824850 2.173979 1.092277 16 17 18 19 20 16 C 0.000000 17 C 2.431310 0.000000 18 C 2.226558 1.365993 0.000000 19 C 7.734895 6.613662 5.702195 0.000000 20 C 3.596572 2.537510 1.474677 4.227600 0.000000 21 C 4.716932 3.034778 2.503547 3.719584 1.400248 22 C 5.972914 4.411631 3.775461 2.453548 2.420879 23 C 6.316442 5.202718 4.266767 1.435436 2.792164 24 C 5.538482 4.939345 3.764798 2.453795 2.421010 25 C 4.155870 3.756630 2.486851 3.720112 1.399861 26 C 3.866640 6.243137 5.748602 10.258988 6.749662 27 C 4.882220 7.240947 6.555060 10.498574 7.364217 28 C 6.137894 8.534808 7.909097 11.834437 8.745739 29 C 6.585738 8.991414 8.551399 12.879933 9.539370 30 C 5.874182 8.214111 7.955367 12.694224 9.079980 31 C 4.527780 6.848288 6.598239 11.451465 7.747376 32 H 6.812069 8.021265 7.118938 8.895918 7.198813 33 H 5.697764 7.609082 7.193408 11.234914 8.049716 34 H 2.453052 4.195361 3.175593 7.072117 3.772420 35 H 2.120050 4.267304 4.329116 9.790059 5.699087 36 H 3.489713 1.079779 2.208778 6.611395 2.940064 37 H 4.822885 2.753570 2.729223 4.584744 2.161136 38 H 6.859517 5.077134 4.648614 2.675365 3.403674 39 H 6.179926 5.875682 4.633379 2.675758 3.403979 40 H 3.778654 4.023013 2.686504 4.593608 2.150934 41 H 4.904141 7.143555 6.283619 9.740680 6.905717 42 H 7.650928 10.059223 9.629242 13.898594 10.611273 43 H 6.517775 8.773171 8.654881 13.585959 9.854568 44 H 3.356356 5.095717 4.951273 9.787990 6.059509 45 H 2.579437 3.930839 3.508998 8.029983 4.423340 46 H 2.771816 4.805828 4.202453 8.590623 5.102938 47 H 2.697432 4.501063 4.416741 9.468548 5.611732 48 H 3.440354 5.716483 5.412524 10.249772 6.538537 21 22 23 24 25 21 C 0.000000 22 C 1.385601 0.000000 23 C 2.407634 1.399688 0.000000 24 C 2.789237 2.426706 1.399142 0.000000 25 C 2.414394 2.789159 2.407570 1.386120 0.000000 26 C 8.005942 9.042529 8.998220 7.904938 6.702748 27 C 8.679040 9.581329 9.337895 8.132114 7.056924 28 C 10.062238 10.964633 10.698420 9.472497 8.421718 29 C 10.818407 11.820488 11.681148 10.510689 9.378412 30 C 10.293830 11.396453 11.419701 10.343345 9.121447 31 C 8.937330 10.064387 10.147812 9.122086 7.867785 32 H 7.957044 8.390656 8.114896 7.366039 6.877770 33 H 9.046846 10.005195 10.067550 9.182821 8.135383 34 H 5.091806 5.978457 5.818416 4.709337 3.526952 35 H 6.793374 8.061466 8.385724 7.534697 6.162450 36 H 2.942638 4.261982 5.272399 5.281498 4.281299 37 H 1.084398 2.133403 3.385691 3.873399 3.401977 38 H 2.146850 1.083862 2.157578 3.408481 3.872995 39 H 3.873210 3.408590 2.157018 1.083981 2.147638 40 H 3.395686 3.872711 3.390752 2.142444 1.083569 41 H 8.239228 9.026588 8.651217 7.392693 6.419342 42 H 11.896410 12.887347 12.720003 11.529899 10.419548 43 H 11.021415 12.176211 12.282816 11.252798 9.998161 44 H 6.996821 8.149165 8.469528 7.717621 6.493461 45 H 5.341653 6.429110 6.724675 6.024310 4.851559 46 H 6.461674 7.448834 7.319224 6.159562 4.928072 47 H 6.817056 7.974640 8.117541 7.145063 5.828687 48 H 7.844155 8.946304 8.938158 7.824772 6.542684 26 27 28 29 30 26 C 0.000000 27 C 1.393748 0.000000 28 C 2.405792 1.385308 0.000000 29 C 2.825207 2.428901 1.384948 0.000000 30 C 2.443017 2.785968 2.380735 1.390395 0.000000 31 C 1.394881 2.378962 2.720502 2.394065 1.384310 32 H 5.559921 5.492942 6.270467 7.037892 7.091322 33 H 3.049752 3.543398 3.918194 3.899763 3.445999 34 H 3.196773 3.609143 4.993486 5.876982 5.634938 35 H 2.758441 4.040146 4.998682 5.055731 4.099498 36 H 7.296786 8.316139 9.604967 10.031205 9.209423 37 H 8.304597 9.118405 10.487223 11.129012 10.480106 38 H 10.013848 10.597460 11.981644 12.807368 12.337612 39 H 8.132013 8.174756 9.462090 10.593086 10.567363 40 H 5.898337 6.137721 7.480782 8.486375 8.320428 41 H 2.146034 1.081635 2.145996 3.402900 3.867496 42 H 3.908187 3.404873 2.147690 1.083161 2.162227 43 H 3.410122 3.868861 3.377271 2.162207 1.083386 44 H 2.752624 3.992849 4.928398 4.987652 4.058982 45 H 3.461353 4.469140 5.690059 6.121631 5.430962 46 H 3.332399 3.678438 4.770679 5.476122 5.248284 47 H 4.010178 4.743012 5.666739 5.989938 5.425495 48 H 2.668749 3.205890 3.956678 4.270915 3.875582 31 32 33 34 35 31 C 0.000000 32 H 6.400023 0.000000 33 H 2.983919 4.162713 0.000000 34 H 4.434777 5.025124 4.939668 0.000000 35 H 2.823855 7.125635 4.718030 3.490941 0.000000 36 H 7.845947 8.835337 8.537913 5.235590 5.212378 37 H 9.101446 8.414800 9.218489 5.622280 6.806261 38 H 10.990910 9.137121 10.836923 6.999175 8.928233 39 H 9.422572 7.413922 9.463004 4.995965 8.072196 40 H 7.124779 6.524843 7.563185 2.752415 5.623866 41 H 3.367019 5.154827 4.126344 3.169552 4.522637 42 H 3.386795 7.796344 4.661762 6.930397 6.063018 43 H 2.135602 7.883886 3.961885 6.556509 4.572198 44 H 2.821625 5.160997 2.696257 3.633668 2.562676 45 H 4.113832 4.605329 3.796730 2.539841 3.070285 46 H 4.258939 7.389780 6.180104 2.647915 3.061400 47 H 4.432662 8.586446 6.758222 3.889099 2.512490 48 H 3.076735 7.833379 5.640750 3.742920 2.474021 36 37 38 39 40 36 H 0.000000 37 H 2.336614 0.000000 38 H 4.726909 2.457387 0.000000 39 H 6.291857 4.957339 4.303468 0.000000 40 H 4.747478 4.298098 4.956555 2.472113 0.000000 41 H 8.219292 8.790100 10.065033 7.332845 5.455434 42 H 11.095131 12.212082 13.878733 11.571530 9.507808 43 H 9.719435 11.123994 13.085603 11.529211 9.238664 44 H 5.985812 7.000184 8.945353 8.242324 6.075928 45 H 4.836360 5.447321 7.241114 6.598876 4.561274 46 H 5.816687 6.899153 8.475774 6.380819 4.040729 47 H 5.393030 7.007460 8.908461 7.556079 5.157876 48 H 6.714299 8.125853 9.936803 8.085814 5.700260 41 42 43 44 45 41 H 0.000000 42 H 4.287890 0.000000 43 H 4.950474 2.518494 0.000000 44 H 4.475661 5.984601 4.538780 0.000000 45 H 4.538504 7.176797 6.087513 1.771955 0.000000 46 H 3.518059 6.435997 6.082711 4.762082 4.411309 47 H 4.911895 6.909390 6.005915 4.906904 4.853006 48 H 3.563908 5.172149 4.573769 4.424122 4.756244 46 47 48 46 H 0.000000 47 H 1.775962 0.000000 48 H 1.774635 1.771163 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2319121 0.0729735 0.0655470 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.4782030145 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4357467799 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-13308.chk" B after Tr= 0.000043 -0.000007 0.000004 Rot= 1.000000 0.000000 0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 7.99D-15 for 1838. Iteration 1 A*A^-1 deviation from orthogonality is 2.46D-15 for 3654 3476. Iteration 1 A^-1*A deviation from unit magnitude is 8.22D-15 for 1838. Iteration 1 A^-1*A deviation from orthogonality is 2.39D-15 for 3671 3571. Error on total polarization charges = 0.01037 SCF Done: E(RwB97XD) = -1794.99735037 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 -0.000000312 0.000002071 0.000001012 2 9 0.000000446 0.000001597 0.000000908 3 9 -0.000001129 -0.000000759 -0.000000975 4 8 0.000000526 -0.000000953 0.000000600 5 7 0.000002297 -0.000000047 -0.000000558 6 7 0.000001887 -0.000001019 0.000001013 7 7 0.000002098 -0.000001174 -0.000000501 8 7 -0.000000594 -0.000000042 0.000000703 9 7 -0.000000347 -0.000002789 -0.000002520 10 6 0.000001367 -0.000002209 -0.000001371 11 6 0.000001867 -0.000000724 0.000000255 12 6 0.000000404 -0.000000081 0.000000464 13 6 -0.000000735 0.000001386 0.000000037 14 6 -0.000000788 0.000001415 0.000000433 15 6 -0.000002265 0.000001774 0.000000301 16 6 -0.000000546 0.000001492 0.000000830 17 6 0.000000478 0.000001501 0.000000887 18 6 -0.000000059 0.000000351 0.000000195 19 6 0.000000598 -0.000003283 -0.000000374 20 6 -0.000000219 -0.000000231 -0.000000399 21 6 0.000000109 -0.000000138 -0.000000069 22 6 0.000000092 -0.000001051 -0.000000306 23 6 -0.000000139 -0.000001611 -0.000001507 24 6 -0.000000572 -0.000001647 -0.000001516 25 6 -0.000000311 -0.000001054 -0.000001239 26 6 -0.000000094 0.000000585 0.000000344 27 6 -0.000000426 -0.000000275 -0.000000739 28 6 -0.000001711 0.000000179 0.000000623 29 6 -0.000000832 0.000000868 -0.000000275 30 6 -0.000000208 0.000001260 0.000000933 31 6 -0.000000597 0.000001729 0.000000476 32 1 0.000002244 -0.000002364 -0.000001077 33 1 0.000001951 0.000000239 0.000000439 34 1 -0.000000090 -0.000000205 -0.000000536 35 1 -0.000000558 0.000001693 0.000001254 36 1 0.000000700 0.000001472 0.000000867 37 1 0.000001129 -0.000000002 0.000000288 38 1 0.000000887 -0.000001165 -0.000000319 39 1 -0.000000807 -0.000002286 -0.000001712 40 1 -0.000000941 -0.000000943 -0.000000580 41 1 -0.000001140 -0.000000537 -0.000000601 42 1 -0.000001118 0.000000770 0.000000470 43 1 -0.000000141 0.000001899 0.000001198 44 1 0.000001724 0.000000455 0.000001052 45 1 0.000001271 0.000000322 0.000000442 46 1 -0.000001594 0.000000458 0.000000007 47 1 -0.000001901 0.000001857 0.000000634 48 1 -0.000001900 0.000001215 0.000000509 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003283 RMS 0.000001139 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000001484 RMS 0.000000258 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 43 42 45 44 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 DE= 2.91D-11 DEPred=-3.46D-11 R=-8.40D-01 Trust test=-8.40D-01 RLast= 7.75D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 1 ITU= -1 0 0 0 0 0 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 ITU= 0 -1 0 0 0 -1 0 0 0 -1 0 0 0 0 0 0 -1 0 1 -1 ITU= 1 1 1 0 -1 0 0 Eigenvalues --- 0.00000 0.00194 0.00306 0.00356 0.00470 Eigenvalues --- 0.00700 0.00862 0.00965 0.01188 0.01411 Eigenvalues --- 0.01589 0.01813 0.01881 0.02049 0.02079 Eigenvalues --- 0.02111 0.02154 0.02159 0.02200 0.02207 Eigenvalues --- 0.02213 0.02222 0.02243 0.02247 0.02255 Eigenvalues --- 0.02271 0.02320 0.02375 0.02377 0.02412 Eigenvalues --- 0.02605 0.03153 0.03917 0.04141 0.04355 Eigenvalues --- 0.04670 0.05042 0.05268 0.05489 0.05530 Eigenvalues --- 0.05582 0.05862 0.06027 0.06822 0.07615 Eigenvalues --- 0.07977 0.08075 0.08741 0.09033 0.11702 Eigenvalues --- 0.13799 0.14153 0.14703 0.15487 0.15627 Eigenvalues --- 0.15762 0.15874 0.15900 0.15982 0.15998 Eigenvalues --- 0.16004 0.16049 0.16093 0.16558 0.17613 Eigenvalues --- 0.18820 0.19634 0.19804 0.20749 0.21870 Eigenvalues --- 0.22029 0.22403 0.22585 0.23081 0.23203 Eigenvalues --- 0.23340 0.23982 0.24411 0.24739 0.24891 Eigenvalues --- 0.25106 0.25207 0.25561 0.26772 0.27202 Eigenvalues --- 0.28395 0.28872 0.29710 0.30685 0.31858 Eigenvalues --- 0.32270 0.33070 0.33630 0.34424 0.34504 Eigenvalues --- 0.34607 0.34696 0.34938 0.35190 0.35451 Eigenvalues --- 0.35505 0.35554 0.35592 0.35648 0.35693 Eigenvalues --- 0.35741 0.36095 0.36233 0.36541 0.36741 Eigenvalues --- 0.37914 0.38970 0.39732 0.41146 0.42184 Eigenvalues --- 0.43085 0.43469 0.44793 0.44949 0.45721 Eigenvalues --- 0.46305 0.46773 0.47149 0.47249 0.48055 Eigenvalues --- 0.48806 0.49121 0.49765 0.50283 0.52203 Eigenvalues --- 0.53127 0.53190 0.55383 0.55680 0.58969 Eigenvalues --- 0.62830 0.65972 1.27350 Eigenvalue 1 is 1.39D-07 Eigenvector: D76 D75 D74 D73 D55 1 -0.30190 -0.28114 -0.28073 -0.25998 -0.19390 D15 D56 D54 D61 D39 1 0.18574 -0.17910 -0.17467 -0.16814 0.15848 En-DIIS/RFO-DIIS IScMMF= 0 using points: 67 66 65 64 63 RFO step: Lambda=-4.05504848D-11. DidBck=T Rises=F RFO-DIIS coefs: 0.13557 0.24217 0.17918 0.13925 0.30383 Iteration 1 RMS(Cart)= 0.00001346 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27539 0.00000 0.00000 0.00000 0.00000 3.27539 R2 3.24657 0.00000 0.00000 0.00000 0.00000 3.24657 R3 2.55986 0.00000 0.00000 0.00000 0.00000 2.55986 R4 2.54146 0.00000 0.00000 0.00000 0.00000 2.54146 R5 2.65406 0.00000 0.00000 0.00000 0.00000 2.65407 R6 1.84110 0.00000 0.00000 0.00000 0.00000 1.84110 R7 2.55558 0.00000 0.00000 0.00000 0.00000 2.55558 R8 2.54013 0.00000 0.00000 0.00000 0.00000 2.54013 R9 2.73568 0.00000 0.00000 0.00000 0.00000 2.73568 R10 2.49454 0.00000 0.00000 0.00000 0.00000 2.49454 R11 2.56897 0.00000 0.00000 0.00000 0.00000 2.56897 R12 2.49730 0.00000 0.00000 0.00000 0.00000 2.49730 R13 2.46222 0.00000 0.00000 0.00000 0.00000 2.46222 R14 2.60716 0.00000 0.00000 0.00000 0.00000 2.60716 R15 2.19182 0.00000 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Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000047 0.000006 NO RMS Displacement 0.000013 0.000004 NO Predicted change in Energy=-5.575100D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992911 7.927680 6.677240 2 9 0 -2.007026 10.812342 2.835654 3 9 0 2.412029 9.469450 -0.000111 4 8 0 1.072977 8.393431 4.471209 5 7 0 1.117253 11.169685 5.084447 6 7 0 2.151758 10.906529 5.914759 7 7 0 2.699676 12.550821 4.462386 8 7 0 -0.511393 7.358181 6.486221 9 7 0 3.789825 4.281934 11.978585 10 6 0 3.071516 11.759293 5.503200 11 6 0 1.464087 12.145294 4.227295 12 6 0 -0.104892 10.396139 5.145313 13 6 0 -0.064491 9.169023 4.193429 14 6 0 -1.365207 8.319446 4.372157 15 6 0 -1.373772 7.104246 3.433527 16 6 0 -1.499393 7.859304 5.800354 17 6 0 -2.209270 7.235650 8.040532 18 6 0 -0.890953 7.007095 7.765323 19 6 0 2.997874 4.744277 11.268427 20 6 0 0.109682 6.428974 8.681388 21 6 0 -0.108389 6.398462 10.064215 22 6 0 0.832838 5.843629 10.916355 23 6 0 2.017525 5.316191 10.389614 24 6 0 2.251286 5.348930 9.010525 25 6 0 1.300597 5.902591 8.167330 26 6 0 0.062451 9.652388 2.751353 27 6 0 1.187976 9.325461 1.997132 28 6 0 1.313253 9.799686 0.701565 29 6 0 0.352937 10.600277 0.105805 30 6 0 -0.775603 10.932588 0.846862 31 6 0 -0.899272 10.457751 2.141292 32 1 0 4.042591 11.816611 5.974301 33 1 0 0.794628 12.524698 3.468805 34 1 0 0.904671 7.946525 5.320412 35 1 0 -2.219806 8.957039 4.135844 36 1 0 -2.757786 7.022028 8.945749 37 1 0 -1.011562 6.825587 10.485832 38 1 0 0.658259 5.825481 11.985910 39 1 0 3.170002 4.940435 8.605424 40 1 0 1.475410 5.924252 7.098175 41 1 0 1.961286 8.705439 2.430141 42 1 0 0.485441 10.953815 -0.909424 43 1 0 -1.558929 11.555863 0.432552 44 1 0 -0.946214 11.045173 4.900701 45 1 0 -0.210298 10.061435 6.177615 46 1 0 -0.494593 6.482333 3.614646 47 1 0 -2.270375 6.502884 3.599936 48 1 0 -1.365057 7.426660 2.389955 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.904185 0.000000 3 F 8.727969 5.419683 0.000000 4 O 4.649187 4.244124 4.789945 0.000000 5 N 5.471840 3.865991 5.515430 2.843521 0.000000 6 N 5.993541 5.175446 6.092506 3.092454 1.352357 7 N 7.660584 5.274619 5.430604 4.464316 2.190560 8 N 2.553184 5.243547 7.421344 2.764461 4.375503 9 N 9.348862 12.642899 13.126225 8.980332 10.105093 10 C 7.268899 5.814130 5.997060 4.048233 2.083779 11 C 6.607218 3.970145 5.092121 3.780071 1.344178 12 C 4.096431 3.020904 5.802502 2.419221 1.447659 13 C 4.035578 2.884006 4.879466 1.404471 2.488590 14 C 2.848913 2.997883 5.891244 2.441316 3.846275 15 C 3.717705 3.808994 5.631727 2.953872 5.045646 16 C 1.733263 4.215160 7.178941 2.944318 4.279951 17 C 1.718012 6.318575 9.539298 4.985346 5.939767 18 C 2.539611 6.326702 8.790611 4.078007 5.342953 19 C 8.191614 11.531786 12.233169 7.951335 9.113957 20 C 3.986078 7.607035 9.482285 4.744749 6.035523 21 C 4.704314 8.679819 10.820080 6.054523 7.004631 22 C 6.078628 9.902053 11.610755 6.935349 7.903096 23 C 6.760626 10.171872 11.196051 6.737143 7.951018 24 C 6.292517 9.279608 9.909394 5.591314 7.112055 25 C 4.975496 7.966981 8.981361 4.462892 6.105741 26 C 5.265210 2.373886 3.622780 2.358821 2.976260 27 C 6.429386 3.622425 2.346917 2.646310 3.596898 28 C 7.599746 4.074808 1.344884 4.030570 4.596190 29 C 7.843546 3.614757 2.351563 4.944226 5.069051 30 C 6.923816 2.342254 3.608204 4.795879 4.647176 31 C 5.599947 1.354619 4.065349 3.685063 3.638046 32 H 8.069460 6.888942 6.622801 4.774521 3.125372 33 H 6.765507 3.343996 4.897336 4.260242 2.133177 34 H 4.127042 4.781726 5.735799 0.974268 3.238771 35 H 2.848853 2.275504 6.230777 3.357461 4.114805 36 H 2.453900 7.229342 10.618158 6.047893 6.865031 37 H 4.432350 8.683916 11.343103 6.555847 7.251070 38 H 6.777334 10.756380 12.649858 7.952175 8.740789 39 H 7.114986 9.724770 9.754062 5.780349 7.444100 40 H 4.914956 7.361376 7.989452 3.627636 5.630093 41 H 6.571668 4.511206 2.587085 2.247754 3.718903 42 H 8.877719 4.500890 2.596523 5.987652 6.030943 43 H 7.363162 2.555096 4.506531 5.765298 5.380633 44 H 4.130837 2.333228 6.146435 3.360555 2.075371 45 H 3.541958 3.867919 6.737310 2.709401 2.045881 46 H 4.208337 4.652232 5.517045 2.615965 5.170071 47 H 3.467261 4.384621 6.609520 3.938437 5.954732 48 H 4.613214 3.474711 4.914447 3.348175 5.237594 6 7 8 9 10 6 N 0.000000 7 N 2.261260 0.000000 8 N 4.473222 6.431981 0.000000 9 N 9.128993 11.227474 7.624292 0.000000 10 C 1.320054 1.359440 5.759631 9.917534 0.000000 11 C 2.203398 1.321514 5.649931 11.283793 2.088243 12 C 2.438240 3.602033 3.345515 9.962225 3.475031 13 C 3.300555 4.376015 2.955633 9.967348 4.273118 14 C 4.630514 5.868215 2.474327 10.036612 5.726807 15 C 5.748324 6.878714 3.182314 10.375268 6.761183 16 C 4.757055 6.436821 1.302951 8.885040 6.015930 17 C 6.083817 8.071674 2.305143 7.760272 7.401899 18 C 5.280934 7.384775 1.379648 6.862052 6.588000 19 C 8.206767 10.361141 6.482047 1.159858 9.080403 20 C 5.645601 7.873059 2.463315 5.387460 6.876456 21 C 6.530614 8.781642 3.726327 4.831208 7.723546 22 C 7.237988 9.493430 4.871027 3.508702 8.325203 23 C 7.161999 9.377485 5.079530 2.595296 8.154845 24 C 6.362436 8.529588 4.247540 3.509267 7.353017 25 C 5.553193 7.738410 2.868479 4.832024 6.673433 26 C 3.993145 4.275921 4.420624 11.308266 4.589790 27 C 4.333180 4.331934 5.187481 11.481993 4.665165 28 C 5.394959 4.861551 6.538541 12.796490 5.476060 29 C 6.088800 5.318984 7.208880 13.881518 6.153524 30 C 5.852666 5.269559 6.681958 13.747348 6.096331 31 C 4.873318 4.766638 5.351279 12.525999 5.363169 32 H 2.099296 2.151366 6.393624 9.637773 1.080837 33 H 3.231558 2.148742 6.124001 12.220095 3.147829 34 H 3.266512 5.015754 1.926265 8.129244 4.389286 35 H 5.106430 6.101082 3.316519 10.930730 6.141692 36 H 6.955564 8.969503 3.347919 7.718641 8.262783 37 H 6.896042 9.101291 4.065798 5.634873 8.114161 38 H 8.056455 10.295678 5.827850 3.491317 9.113697 39 H 6.623502 8.677785 4.887657 3.492280 7.492017 40 H 5.165366 7.235857 2.525475 5.645540 6.256133 41 H 4.125972 4.411599 4.937715 10.680999 4.472396 42 H 7.024836 6.025745 8.283588 14.884009 6.961201 43 H 6.651724 5.946866 7.440752 14.657083 6.869780 44 H 3.262662 3.968830 4.036936 10.875104 4.124940 45 H 2.522417 4.196070 2.737422 9.113444 3.756044 46 H 5.645105 6.910034 3.002222 9.651604 6.643047 47 H 6.656257 7.875453 3.486573 10.576408 7.732273 48 H 6.074679 6.861053 4.184833 11.331545 6.938817 11 12 13 14 15 11 C 0.000000 12 C 2.522696 0.000000 13 C 3.346026 1.553553 0.000000 14 C 4.760568 2.549278 1.563837 0.000000 15 C 5.839151 3.921330 2.560268 1.535516 0.000000 16 C 5.443017 2.968037 2.521213 1.506480 2.487522 17 C 7.220730 4.774871 4.810219 3.917146 4.683996 18 C 6.668204 4.355223 4.256218 3.668890 4.359702 19 C 10.329816 8.891750 8.888872 8.909368 9.277197 20 C 7.372224 5.318672 5.261177 4.931395 5.495150 21 C 8.340767 6.338535 6.491846 6.137531 6.787146 22 C 9.211567 7.410102 7.553884 7.334002 7.902594 23 C 9.215048 7.603500 7.587609 7.528093 7.942617 24 C 8.348026 6.779805 6.569654 6.589191 6.879323 25 C 7.383898 5.594637 5.322117 5.229821 5.568223 26 C 3.218318 2.512411 1.526217 2.538099 3.003519 27 C 3.605735 3.567758 2.533153 3.629263 3.682333 28 C 4.237381 4.702530 3.806446 4.778965 4.684989 29 C 4.539649 5.064377 4.351023 5.133806 5.126157 30 C 4.232517 4.383413 3.849072 4.427624 4.658846 31 C 3.575566 3.107889 2.562995 3.125093 3.625054 32 H 3.131891 4.461678 5.200899 6.636362 7.615701 33 H 1.080477 2.854922 3.538887 4.813011 5.838193 34 H 4.374645 2.655275 1.924543 2.488092 3.075885 35 H 4.872823 2.750073 2.166481 1.092112 2.154499 36 H 8.144684 5.732869 5.869239 4.953818 5.683911 37 H 8.578893 6.487838 6.781074 6.303467 7.067096 38 H 10.039198 8.262390 8.510252 8.263383 8.882997 39 H 8.601637 7.243066 6.914376 7.064445 7.216403 40 H 6.851529 5.129210 4.619240 4.608386 4.789558 41 H 3.912746 3.807849 2.725412 3.871172 3.833173 42 H 5.363139 6.108955 5.433877 6.185459 6.094020 43 H 4.887344 5.066488 4.698356 5.102198 5.371875 44 H 2.733733 1.090368 2.190344 2.807935 4.226856 45 H 3.309046 1.090315 2.180517 2.761887 4.198649 46 H 6.023363 4.220508 2.781777 2.169511 1.092032 47 H 6.795335 4.715394 3.510905 2.171532 1.092348 48 H 5.800464 4.242384 2.824858 2.173981 1.092277 16 17 18 19 20 16 C 0.000000 17 C 2.431310 0.000000 18 C 2.226558 1.365993 0.000000 19 C 7.734896 6.613666 5.702198 0.000000 20 C 3.596571 2.537511 1.474677 4.227602 0.000000 21 C 4.716933 3.034778 2.503547 3.719586 1.400249 22 C 5.972915 4.411632 3.775462 2.453550 2.420879 23 C 6.316442 5.202720 4.266768 1.435438 2.792164 24 C 5.538481 4.939348 3.764799 2.453797 2.421010 25 C 4.155868 3.756632 2.486851 3.720114 1.399861 26 C 3.866641 6.243137 5.748603 10.258986 6.749662 27 C 4.882219 7.240944 6.555058 10.498566 7.364213 28 C 6.137891 8.534805 7.909094 11.834427 8.745734 29 C 6.585738 8.991413 8.551399 12.879928 9.539369 30 C 5.874183 8.214113 7.955369 12.694224 9.079982 31 C 4.527781 6.848289 6.598243 11.451468 7.747380 32 H 6.812057 8.021239 7.118923 8.895904 7.198800 33 H 5.697767 7.609082 7.193413 11.234917 8.049723 34 H 2.453054 4.195358 3.175592 7.072112 3.772417 35 H 2.120050 4.267304 4.329116 9.790061 5.699088 36 H 3.489713 1.079779 2.208777 6.611399 2.940064 37 H 4.822888 2.753570 2.729224 4.584744 2.161136 38 H 6.859519 5.077135 4.648615 2.675366 3.403675 39 H 6.179924 5.875686 4.633381 2.675760 3.403980 40 H 3.778653 4.023017 2.686505 4.593609 2.150935 41 H 4.904139 7.143550 6.283614 9.740668 6.905710 42 H 7.650927 10.059222 9.629242 13.898588 10.611271 43 H 6.517776 8.773173 8.654884 13.585961 9.854571 44 H 3.356358 5.095715 4.951281 9.788005 6.059522 45 H 2.579432 3.930828 3.509002 8.030000 4.423352 46 H 2.771822 4.805837 4.202451 8.590607 5.102928 47 H 2.697430 4.501064 4.416727 9.468521 5.611710 48 H 3.440356 5.716485 5.412521 10.249761 6.538529 21 22 23 24 25 21 C 0.000000 22 C 1.385601 0.000000 23 C 2.407635 1.399689 0.000000 24 C 2.789237 2.426706 1.399143 0.000000 25 C 2.414395 2.789160 2.407571 1.386120 0.000000 26 C 8.005945 9.042532 8.998218 7.904934 6.702744 27 C 8.679038 9.581326 9.337887 8.132104 7.056916 28 C 10.062236 10.964630 10.698411 9.472484 8.421707 29 C 10.818410 11.820490 11.681144 10.510681 9.378405 30 C 10.293836 11.396458 11.419702 10.343340 9.121443 31 C 8.937339 10.064395 10.147815 9.122085 7.867784 32 H 7.957032 8.390644 8.114883 7.366025 6.877757 33 H 9.046858 10.005206 10.067554 9.182819 8.135382 34 H 5.091803 5.978453 5.818411 4.709332 3.526948 35 H 6.793378 8.061469 8.385725 7.534696 6.162448 36 H 2.942636 4.261982 5.272402 5.281501 4.281302 37 H 1.084398 2.133402 3.385691 3.873400 3.401978 38 H 2.146850 1.083862 2.157578 3.408482 3.872996 39 H 3.873211 3.408591 2.157019 1.083981 2.147638 40 H 3.395687 3.872711 3.390752 2.142444 1.083569 41 H 8.239222 9.026581 8.651206 7.392680 6.419330 42 H 11.896413 12.887348 12.719998 11.529889 10.419540 43 H 11.021424 12.176218 12.282818 11.252795 9.998158 44 H 6.996838 8.149182 8.469542 7.717632 6.493471 45 H 5.341667 6.429127 6.724691 6.024324 4.851572 46 H 6.461666 7.448823 7.319208 6.159543 4.928056 47 H 6.817037 7.974618 8.117515 7.145034 5.828660 48 H 7.844149 8.946296 8.938147 7.824759 6.542671 26 27 28 29 30 26 C 0.000000 27 C 1.393748 0.000000 28 C 2.405792 1.385308 0.000000 29 C 2.825208 2.428902 1.384949 0.000000 30 C 2.443018 2.785968 2.380735 1.390395 0.000000 31 C 1.394882 2.378963 2.720502 2.394065 1.384310 32 H 5.559925 5.492953 6.270488 7.037916 7.091341 33 H 3.049752 3.543396 3.918198 3.899776 3.446016 34 H 3.196774 3.609143 4.993485 5.876983 5.634939 35 H 2.758446 4.040148 4.998683 5.055734 4.099502 36 H 7.296785 8.316136 9.604963 10.031205 9.209425 37 H 8.304605 9.118408 10.487226 11.129020 10.480118 38 H 10.013852 10.597459 11.981643 12.807372 12.337621 39 H 8.132005 8.174742 9.462073 10.593072 10.567354 40 H 5.898330 6.137709 7.480769 8.486364 8.320420 41 H 2.146034 1.081634 2.145996 3.402901 3.867496 42 H 3.908187 3.404874 2.147690 1.083161 2.162226 43 H 3.410123 3.868862 3.377271 2.162207 1.083386 44 H 2.752626 3.992854 4.928405 4.987660 4.058990 45 H 3.461355 4.469146 5.690065 6.121639 5.430968 46 H 3.332390 3.678419 4.770659 5.476106 5.248272 47 H 4.010180 4.743006 5.666732 5.989936 5.425498 48 H 2.668755 3.205890 3.956673 4.270912 3.875580 31 32 33 34 35 31 C 0.000000 32 H 6.400036 0.000000 33 H 2.983933 4.162711 0.000000 34 H 4.434779 5.025105 4.939659 0.000000 35 H 2.823860 7.125637 4.718045 3.490945 0.000000 36 H 7.845948 8.835307 8.537912 5.235586 5.212378 37 H 9.101460 8.414790 9.218507 5.622279 6.806269 38 H 10.990920 9.137110 10.836936 6.999172 8.928239 39 H 9.422567 7.413907 9.462997 4.995959 8.072193 40 H 7.124774 6.524830 7.563179 2.752412 5.623862 41 H 3.367020 5.154832 4.126337 3.169551 4.522638 42 H 3.386795 7.796371 4.661776 6.930397 6.063020 43 H 2.135601 7.883908 3.961906 6.556510 4.572201 44 H 2.821631 5.160999 2.696267 3.633669 2.562684 45 H 4.113837 4.605328 3.796735 2.539842 3.070284 46 H 4.258930 7.389759 6.180092 2.647912 3.061401 47 H 4.432667 8.586433 6.758230 3.889094 2.512494 48 H 3.076736 7.833381 5.640758 3.742927 2.474022 36 37 38 39 40 36 H 0.000000 37 H 2.336609 0.000000 38 H 4.726908 2.457386 0.000000 39 H 6.291862 4.957340 4.303470 0.000000 40 H 4.747483 4.298099 4.956556 2.472113 0.000000 41 H 8.219286 8.790098 10.065027 7.332828 5.455421 42 H 11.095130 12.212091 13.878736 11.571515 9.507796 43 H 9.719437 11.124009 13.085614 11.529203 9.238657 44 H 5.985808 7.000204 8.945373 8.242332 6.075934 45 H 4.836347 5.447336 7.241131 6.598888 4.561285 46 H 5.816698 6.899151 8.475765 6.380797 4.040710 47 H 5.393033 7.007447 8.908442 7.556048 5.157848 48 H 6.714303 8.125852 9.936797 8.085798 5.700247 41 42 43 44 45 41 H 0.000000 42 H 4.287891 0.000000 43 H 4.950474 2.518493 0.000000 44 H 4.475665 5.984608 4.538787 0.000000 45 H 4.538509 7.176805 6.087518 1.771954 0.000000 46 H 3.518038 6.435980 6.082701 4.762080 4.411305 47 H 4.911886 6.909388 6.005920 4.906911 4.853002 48 H 3.563909 5.172144 4.573766 4.424128 4.756246 46 47 48 46 H 0.000000 47 H 1.775962 0.000000 48 H 1.774635 1.771162 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2319117 0.0729735 0.0655471 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.4777438879 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4352876652 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-13308.chk" B after Tr= -0.000027 0.000002 0.000001 Rot= 1.000000 0.000000 0.000000 0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 8.88D-15 for 3670. Iteration 1 A*A^-1 deviation from orthogonality is 2.71D-15 for 3634 726. Iteration 1 A^-1*A deviation from unit magnitude is 8.88D-15 for 3670. Iteration 1 A^-1*A deviation from orthogonality is 2.99D-15 for 2407 74. Error on total polarization charges = 0.01037 SCF Done: E(RwB97XD) = -1794.99735037 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 0.000000107 0.000001906 0.000001137 2 9 0.000000460 0.000001915 0.000001278 3 9 -0.000001568 -0.000000491 -0.000000687 4 8 -0.000000592 -0.000000105 -0.000000519 5 7 0.000001568 -0.000000258 0.000000096 6 7 0.000001792 -0.000001427 -0.000000664 7 7 0.000001969 -0.000001397 -0.000000259 8 7 -0.000000461 0.000000645 0.000000045 9 7 -0.000000170 -0.000003141 -0.000001951 10 6 0.000002235 -0.000001615 -0.000000484 11 6 0.000001677 -0.000000413 -0.000000070 12 6 0.000001111 0.000000355 0.000000423 13 6 -0.000000151 -0.000000001 0.000000218 14 6 -0.000000445 0.000001404 0.000000758 15 6 -0.000001661 0.000001222 0.000000481 16 6 -0.000000258 0.000000962 0.000000633 17 6 0.000000134 0.000001143 0.000000728 18 6 0.000000149 0.000000405 0.000000314 19 6 0.000000130 -0.000002585 -0.000001513 20 6 -0.000000022 -0.000000293 -0.000000082 21 6 0.000000496 -0.000000424 -0.000000165 22 6 0.000000468 -0.000001029 -0.000000563 23 6 -0.000000188 -0.000001684 -0.000001046 24 6 -0.000000608 -0.000001733 -0.000001395 25 6 -0.000000548 -0.000000967 -0.000000750 26 6 -0.000000472 0.000000556 0.000000208 27 6 -0.000000951 -0.000000015 -0.000000143 28 6 -0.000001042 0.000000047 -0.000000281 29 6 -0.000000797 0.000000752 0.000000359 30 6 -0.000000332 0.000001385 0.000000718 31 6 -0.000000061 0.000001171 0.000000853 32 1 0.000002297 -0.000002428 -0.000000962 33 1 0.000001770 -0.000000087 0.000000478 34 1 -0.000000439 -0.000000473 -0.000000102 35 1 -0.000000161 0.000001803 0.000001092 36 1 0.000000408 0.000001484 0.000001075 37 1 0.000000909 0.000000187 0.000000288 38 1 0.000000884 -0.000001130 -0.000000515 39 1 -0.000001022 -0.000002264 -0.000001614 40 1 -0.000001005 -0.000000954 -0.000000810 41 1 -0.000001061 -0.000000625 -0.000000638 42 1 -0.000000973 0.000000805 0.000000255 43 1 -0.000000089 0.000001916 0.000001171 44 1 0.000001329 0.000000885 0.000000882 45 1 0.000001250 0.000000294 0.000000435 46 1 -0.000002123 0.000000836 0.000000050 47 1 -0.000002037 0.000001907 0.000000723 48 1 -0.000001906 0.000001549 0.000000516 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003141 RMS 0.000001083 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000000370 RMS 0.000000080 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 43 42 45 44 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 DE= -1.53D-10 DEPred=-5.58D-11 R= 2.75D+00 Trust test= 2.75D+00 RLast= 7.33D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 ITU= 1 -1 0 0 0 0 0 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 0 0 ITU= -1 0 -1 0 0 0 -1 0 0 0 -1 0 0 0 0 0 0 -1 0 1 ITU= -1 1 1 1 0 -1 0 0 Eigenvalues --- 0.00000 0.00050 0.00167 0.00344 0.00430 Eigenvalues --- 0.00610 0.00659 0.00719 0.01210 0.01411 Eigenvalues --- 0.01672 0.01836 0.01909 0.01986 0.02042 Eigenvalues --- 0.02099 0.02146 0.02156 0.02169 0.02193 Eigenvalues --- 0.02215 0.02226 0.02241 0.02244 0.02253 Eigenvalues --- 0.02274 0.02295 0.02345 0.02390 0.02510 Eigenvalues --- 0.02652 0.02766 0.03944 0.04043 0.04567 Eigenvalues --- 0.04789 0.05130 0.05346 0.05424 0.05551 Eigenvalues --- 0.05860 0.06026 0.06175 0.06775 0.06977 Eigenvalues --- 0.08117 0.08453 0.08884 0.09573 0.10201 Eigenvalues --- 0.12368 0.13617 0.14632 0.14854 0.15451 Eigenvalues --- 0.15528 0.15699 0.15893 0.15957 0.15987 Eigenvalues --- 0.16001 0.16044 0.16065 0.16131 0.17499 Eigenvalues --- 0.17670 0.18138 0.19523 0.20464 0.21752 Eigenvalues --- 0.21967 0.22136 0.22594 0.22800 0.23382 Eigenvalues --- 0.23457 0.23642 0.24390 0.24529 0.24887 Eigenvalues --- 0.25047 0.25150 0.25275 0.25963 0.27394 Eigenvalues --- 0.27978 0.29005 0.29884 0.30147 0.31176 Eigenvalues --- 0.31961 0.32748 0.33786 0.34180 0.34496 Eigenvalues --- 0.34546 0.34741 0.34906 0.35168 0.35377 Eigenvalues --- 0.35491 0.35527 0.35564 0.35610 0.35748 Eigenvalues --- 0.35803 0.36055 0.36128 0.36397 0.36762 Eigenvalues --- 0.37710 0.39076 0.41036 0.42257 0.42792 Eigenvalues --- 0.43461 0.43863 0.44603 0.44897 0.45463 Eigenvalues --- 0.45991 0.46250 0.47004 0.47169 0.47765 Eigenvalues --- 0.48306 0.48510 0.49259 0.50204 0.52423 Eigenvalues --- 0.52929 0.54217 0.55110 0.55630 0.58980 Eigenvalues --- 0.63112 0.67885 1.25978 Eigenvalue 1 is 8.52D-11 Eigenvector: D73 D5 D6 D7 D75 1 -0.26443 -0.24132 -0.23215 -0.22572 -0.21990 D74 D63 D67 D65 D56 1 -0.20977 0.19768 0.19268 0.18055 -0.16555 En-DIIS/RFO-DIIS IScMMF= 0 using points: 68 67 66 65 64 RFO step: Lambda=-4.73981387D-12. DidBck=T Rises=F RFO-DIIS coefs: 0.17271 0.11388 0.30220 0.38085 0.03036 Iteration 1 RMS(Cart)= 0.00001334 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27539 0.00000 0.00000 0.00000 0.00000 3.27539 R2 3.24657 0.00000 0.00000 0.00000 0.00000 3.24657 R3 2.55986 0.00000 0.00000 0.00000 0.00000 2.55986 R4 2.54146 0.00000 0.00000 0.00000 0.00000 2.54146 R5 2.65407 0.00000 0.00000 0.00000 0.00000 2.65406 R6 1.84110 0.00000 0.00000 0.00000 0.00000 1.84110 R7 2.55558 0.00000 0.00000 0.00000 0.00000 2.55559 R8 2.54013 0.00000 0.00000 0.00000 0.00000 2.54013 R9 2.73568 0.00000 0.00000 0.00000 0.00000 2.73568 R10 2.49454 0.00000 0.00000 0.00000 0.00000 2.49454 R11 2.56897 0.00000 0.00000 0.00000 0.00000 2.56897 R12 2.49730 0.00000 0.00000 0.00000 0.00000 2.49730 R13 2.46222 0.00000 0.00000 0.00000 0.00000 2.46222 R14 2.60716 0.00000 0.00000 0.00000 0.00000 2.60716 R15 2.19181 0.00000 0.00000 0.00000 0.00000 2.19181 R16 2.04249 0.00000 0.00000 0.00000 0.00000 2.04249 R17 2.04181 0.00000 0.00000 0.00000 0.00000 2.04180 R18 2.93579 0.00000 0.00000 0.00000 0.00000 2.93579 R19 2.06050 0.00000 0.00000 0.00000 0.00000 2.06050 R20 2.06040 0.00000 0.00000 0.00000 0.00000 2.06040 R21 2.95522 0.00000 0.00000 0.00000 0.00000 2.95522 R22 2.88413 0.00000 0.00000 0.00000 0.00000 2.88413 R23 2.90171 0.00000 0.00000 0.00000 0.00000 2.90171 R24 2.84683 0.00000 0.00000 0.00000 0.00000 2.84683 R25 2.06379 0.00000 0.00000 0.00000 0.00000 2.06379 R26 2.06364 0.00000 0.00000 0.00000 0.00000 2.06364 R27 2.06424 0.00000 0.00000 0.00000 0.00000 2.06424 R28 2.06410 0.00000 0.00000 0.00000 0.00000 2.06410 R29 2.58135 0.00000 0.00000 0.00000 0.00000 2.58135 R30 2.04049 0.00000 0.00000 0.00000 0.00000 2.04049 R31 2.78674 0.00000 0.00000 0.00000 0.00000 2.78674 R32 2.71258 0.00000 0.00000 0.00001 0.00001 2.71259 R33 2.64609 0.00000 0.00000 0.00000 0.00000 2.64609 R34 2.64535 0.00000 0.00000 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0.00000 0.00000 0.01591 D89 3.13797 0.00000 0.00000 0.00000 0.00001 3.13798 D90 0.00040 0.00000 0.00000 0.00000 0.00000 0.00040 D91 0.00603 0.00000 0.00000 0.00000 0.00001 0.00603 D92 -3.13155 0.00000 0.00000 0.00000 0.00000 -3.13154 D93 -3.14158 0.00000 0.00000 0.00000 -0.00001 -3.14159 D94 0.00317 0.00000 0.00000 0.00000 0.00000 0.00317 D95 -0.00401 0.00000 0.00000 0.00000 0.00000 -0.00402 D96 3.14074 0.00000 0.00000 0.00000 0.00000 3.14074 D97 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 D98 -3.13507 0.00000 0.00000 0.00000 0.00000 -3.13508 D99 3.13841 0.00000 0.00000 0.00000 0.00000 3.13841 D100 0.00335 0.00000 0.00000 0.00000 0.00000 0.00334 D101 -3.10965 0.00000 0.00000 0.00000 0.00000 -3.10965 D102 0.02720 0.00000 0.00000 0.00000 0.00000 0.02720 D103 0.00176 0.00000 0.00000 0.00000 0.00000 0.00176 D104 3.13861 0.00000 0.00000 0.00000 0.00000 3.13861 D105 -0.02215 0.00000 0.00000 0.00000 0.00000 -0.02214 D106 3.10872 0.00000 0.00000 0.00000 0.00000 3.10872 D107 -3.13280 0.00000 0.00000 0.00000 0.00001 -3.13279 D108 -0.00194 0.00000 0.00000 0.00000 0.00000 -0.00193 D109 3.13917 0.00000 0.00000 0.00000 0.00000 3.13917 D110 -0.00043 0.00000 0.00000 0.00000 0.00000 -0.00043 D111 0.00235 0.00000 0.00000 0.00000 0.00000 0.00235 D112 -3.13725 0.00000 0.00000 0.00000 0.00000 -3.13725 D113 -3.14043 0.00000 0.00000 0.00000 0.00000 -3.14042 D114 0.00062 0.00000 0.00000 0.00000 0.00000 0.00063 D115 -0.00083 0.00000 0.00000 0.00000 0.00000 -0.00083 D116 3.14022 0.00000 0.00000 0.00000 0.00000 3.14022 D117 0.00069 0.00000 0.00000 0.00000 0.00000 0.00069 D118 3.14116 0.00000 0.00000 0.00000 0.00000 3.14116 D119 -3.14035 0.00000 0.00000 0.00000 0.00000 -3.14035 D120 0.00012 0.00000 0.00000 0.00000 0.00000 0.00012 D121 3.13176 0.00000 0.00000 0.00000 -0.00001 3.13176 D122 0.00072 0.00000 0.00000 0.00000 0.00000 0.00071 D123 -0.00873 0.00000 0.00000 0.00000 -0.00001 -0.00874 D124 -3.13978 0.00000 0.00000 0.00000 0.00000 -3.13978 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000068 0.000006 NO RMS Displacement 0.000013 0.000004 NO Predicted change in Energy=-1.844546D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992903 7.927684 6.677239 2 9 0 -2.007021 10.812350 2.835664 3 9 0 2.412018 9.469454 -0.000123 4 8 0 1.072981 8.393426 4.471202 5 7 0 1.117257 11.169687 5.084441 6 7 0 2.151768 10.906530 5.914747 7 7 0 2.699666 12.550833 4.462382 8 7 0 -0.511388 7.358174 6.486218 9 7 0 3.789803 4.281899 11.978603 10 6 0 3.071519 11.759303 5.503190 11 6 0 1.464080 12.145304 4.227294 12 6 0 -0.104885 10.396134 5.145311 13 6 0 -0.064487 9.169017 4.193426 14 6 0 -1.365202 8.319442 4.372155 15 6 0 -1.373768 7.104246 3.433519 16 6 0 -1.499388 7.859297 5.800350 17 6 0 -2.209262 7.235655 8.040533 18 6 0 -0.890945 7.007098 7.765324 19 6 0 2.997862 4.744256 11.268444 20 6 0 0.109688 6.428978 8.681394 21 6 0 -0.108392 6.398459 10.064219 22 6 0 0.832829 5.843619 10.916362 23 6 0 2.017519 5.316184 10.389628 24 6 0 2.251291 5.348936 9.010540 25 6 0 1.300608 5.902603 8.167341 26 6 0 0.062450 9.652384 2.751351 27 6 0 1.187970 9.325457 1.997124 28 6 0 1.313244 9.799686 0.701558 29 6 0 0.352926 10.600279 0.105803 30 6 0 -0.775610 10.932590 0.846865 31 6 0 -0.899273 10.457752 2.141296 32 1 0 4.042595 11.816626 5.974290 33 1 0 0.794615 12.524706 3.468809 34 1 0 0.904676 7.946515 5.320403 35 1 0 -2.219801 8.957036 4.135842 36 1 0 -2.757776 7.022047 8.945754 37 1 0 -1.011568 6.825582 10.485831 38 1 0 0.658240 5.825464 11.985917 39 1 0 3.170012 4.940445 8.605443 40 1 0 1.475430 5.924277 7.098188 41 1 0 1.961282 8.705432 2.430126 42 1 0 0.485426 10.953817 -0.909427 43 1 0 -1.558937 11.555867 0.432559 44 1 0 -0.946210 11.045165 4.900703 45 1 0 -0.210286 10.061432 6.177615 46 1 0 -0.494599 6.482322 3.614645 47 1 0 -2.270380 6.502893 3.599912 48 1 0 -1.365036 7.426666 2.389949 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.904178 0.000000 3 F 8.727966 5.419683 0.000000 4 O 4.649185 4.244124 4.789948 0.000000 5 N 5.471838 3.865980 5.515432 2.843528 0.000000 6 N 5.993543 5.175437 6.092504 3.092458 1.352359 7 N 7.660578 5.274604 5.430616 4.464328 2.190557 8 N 2.553183 5.243547 7.421349 2.764464 4.375512 9 N 9.348866 12.642914 13.126267 8.980359 10.105128 10 C 7.268900 5.814119 5.997066 4.048244 2.083779 11 C 6.607212 3.970131 5.092132 3.780084 1.344178 12 C 4.096425 3.020898 5.802501 2.419221 1.447661 13 C 4.035573 2.884007 4.879467 1.404469 2.488596 14 C 2.848911 2.997887 5.891242 2.441315 3.846278 15 C 3.717710 3.808999 5.631721 2.953870 5.045648 16 C 1.733262 4.215160 7.178941 2.944318 4.279959 17 C 1.718012 6.318568 9.539299 4.985345 5.939766 18 C 2.539613 6.326699 8.790616 4.078008 5.342955 19 C 8.191620 11.531799 12.233205 7.951359 9.113986 20 C 3.986079 7.607033 9.482297 4.744755 6.035527 21 C 4.704313 8.679817 10.820095 6.054533 7.004644 22 C 6.078628 9.902056 11.610778 6.935364 7.903114 23 C 6.760628 10.171879 11.196080 6.737161 7.951037 24 C 6.292520 9.279612 9.909417 5.591326 7.112063 25 C 4.975499 7.966982 8.981376 4.462897 6.105740 26 C 5.265204 2.373887 3.622781 2.358821 2.976263 27 C 6.429382 3.622426 2.346917 2.646312 3.596903 28 C 7.599741 4.074808 1.344884 4.030572 4.596192 29 C 7.843539 3.614756 2.351562 4.944227 5.069049 30 C 6.923808 2.342254 3.608203 4.795880 4.647173 31 C 5.599938 1.354619 4.065348 3.685063 3.638042 32 H 8.069463 6.888933 6.622809 4.774534 3.125374 33 H 6.765495 3.343980 4.897351 4.260252 2.133176 34 H 4.127042 4.781727 5.735802 0.974268 3.238782 35 H 2.848851 2.275506 6.230772 3.357459 4.114805 36 H 2.453900 7.229331 10.618158 6.047892 6.865023 37 H 4.432346 8.683910 11.343114 6.555855 7.251080 38 H 6.777332 10.756382 12.649883 7.952193 8.740812 39 H 7.114990 9.724777 9.754089 5.780361 7.444106 40 H 4.914961 7.361374 7.989461 3.627633 5.630080 41 H 6.571667 4.511207 2.587084 2.247758 3.718913 42 H 8.877711 4.500890 2.596522 5.987653 6.030942 43 H 7.363151 2.555095 4.506531 5.765298 5.380628 44 H 4.130825 2.333218 6.146434 3.360554 2.075371 45 H 3.541958 3.867915 6.737311 2.709402 2.045881 46 H 4.208334 4.652244 5.517058 2.615973 5.170085 47 H 3.467276 4.384615 6.609508 3.938442 5.954736 48 H 4.613223 3.474717 4.914424 3.348159 5.237583 6 7 8 9 10 6 N 0.000000 7 N 2.261259 0.000000 8 N 4.473233 6.431990 0.000000 9 N 9.129033 11.227522 7.624304 0.000000 10 C 1.320054 1.359440 5.759645 9.917584 0.000000 11 C 2.203401 1.321512 5.649941 11.283835 2.088245 12 C 2.438241 3.602031 3.345517 9.962246 3.475032 13 C 3.300559 4.376022 2.955633 9.967369 4.273125 14 C 4.630518 5.868217 2.474327 10.036627 5.726812 15 C 5.748327 6.878717 3.182318 10.375286 6.761188 16 C 4.757064 6.436826 1.302951 8.885050 6.015941 17 C 6.083820 8.071670 2.305142 7.760274 7.401901 18 C 5.280939 7.384777 1.379649 6.862057 6.588006 19 C 8.206800 10.361180 6.482059 1.159858 9.080443 20 C 5.645609 7.873066 2.463319 5.387465 6.876466 21 C 6.530632 8.781656 3.726332 4.831213 7.723566 22 C 7.238013 9.493454 4.871035 3.508707 8.325232 23 C 7.162021 9.377512 5.079538 2.595299 8.154874 24 C 6.362444 8.529602 4.247545 3.509271 7.353032 25 C 5.553192 7.738414 2.868482 4.832028 6.673436 26 C 3.993146 4.275927 4.420625 11.308291 4.589796 27 C 4.333183 4.331948 5.187484 11.482027 4.665176 28 C 5.394958 4.861561 6.538544 12.796526 5.476066 29 C 6.088798 5.318988 7.208881 13.881549 6.153525 30 C 5.852663 5.269557 6.681958 13.747374 6.096329 31 C 4.873314 4.766634 5.351279 12.526021 5.363167 32 H 2.099296 2.151368 6.393640 9.637831 1.080837 33 H 3.231559 2.148741 6.124006 12.220131 3.147831 34 H 3.266523 5.015769 1.926268 8.129267 4.389302 35 H 5.106432 6.101079 3.316519 10.930743 6.141694 36 H 6.955561 8.969492 3.347918 7.718638 8.262779 37 H 6.896060 9.101302 4.065802 5.634878 8.114179 38 H 8.056485 10.295707 5.827857 3.491322 9.113731 39 H 6.623506 8.677799 4.887662 3.492281 7.492029 40 H 5.165347 7.235847 2.525474 5.645545 6.256120 41 H 4.125979 4.411619 4.937720 10.681036 4.472412 42 H 7.024833 6.025749 8.283589 14.884042 6.961203 43 H 6.651719 5.946859 7.440751 14.657106 6.869775 44 H 3.262664 3.968826 4.036933 10.875121 4.124941 45 H 2.522417 4.196065 2.737427 9.113461 3.756043 46 H 5.645117 6.910052 3.002220 9.651619 6.643066 47 H 6.656266 7.875456 3.486591 10.576440 7.732283 48 H 6.074666 6.861040 4.184832 11.331558 6.938806 11 12 13 14 15 11 C 0.000000 12 C 2.522697 0.000000 13 C 3.346035 1.553555 0.000000 14 C 4.760572 2.549279 1.563836 0.000000 15 C 5.839155 3.921329 2.560265 1.535517 0.000000 16 C 5.443024 2.968040 2.521212 1.506480 2.487523 17 C 7.220726 4.774865 4.810215 3.917145 4.684004 18 C 6.668206 4.355219 4.256217 3.668891 4.359712 19 C 10.329850 8.891767 8.888890 8.909381 9.277216 20 C 7.372229 5.318670 5.261179 4.931399 5.495163 21 C 8.340779 6.338539 6.491851 6.137535 6.787156 22 C 9.211588 7.410111 7.553894 7.334009 7.902607 23 C 9.215071 7.603510 7.587621 7.528103 7.942635 24 C 8.348040 6.779806 6.569660 6.589199 6.879341 25 C 7.383902 5.594631 5.322118 5.229827 5.568240 26 C 3.218327 2.512411 1.526217 2.538096 3.003512 27 C 3.605750 3.567759 2.533154 3.629260 3.682325 28 C 4.237392 4.702529 3.806446 4.778963 4.684981 29 C 4.539653 5.064376 4.351023 5.133803 5.126149 30 C 4.232516 4.383411 3.849072 4.427622 4.658840 31 C 3.575564 3.107886 2.562995 3.125091 3.625050 32 H 3.131894 4.461680 5.200907 6.636370 7.615709 33 H 1.080476 2.854921 3.538895 4.813013 5.838195 34 H 4.374660 2.655279 1.924543 2.488091 3.075883 35 H 4.872822 2.750073 2.166479 1.092112 2.154498 36 H 8.144673 5.732858 5.869234 4.953817 5.683922 37 H 8.578902 6.487841 6.781077 6.303468 7.067103 38 H 10.039222 8.262401 8.510264 8.263390 8.883009 39 H 8.601650 7.243066 6.914384 7.064454 7.216424 40 H 6.851521 5.129194 4.619234 4.608390 4.789578 41 H 3.912766 3.807853 2.725414 3.871171 3.833165 42 H 5.363143 6.108954 5.433877 6.185456 6.094012 43 H 4.887339 5.066486 4.698357 5.102195 5.371869 44 H 2.733731 1.090368 2.190344 2.807932 4.226852 45 H 3.309044 1.090315 2.180519 2.761892 4.198655 46 H 6.023382 4.220514 2.781783 2.169511 1.092032 47 H 6.795337 4.715395 3.510903 2.171533 1.092349 48 H 5.800455 4.242374 2.824844 2.173980 1.092277 16 17 18 19 20 16 C 0.000000 17 C 2.431310 0.000000 18 C 2.226560 1.365993 0.000000 19 C 7.734907 6.613669 5.702203 0.000000 20 C 3.596575 2.537511 1.474677 4.227607 0.000000 21 C 4.716937 3.034775 2.503547 3.719591 1.400248 22 C 5.972920 4.411630 3.775463 2.453554 2.420880 23 C 6.316449 5.202720 4.266770 1.435441 2.792167 24 C 5.538486 4.939348 3.764799 2.453800 2.421010 25 C 4.155872 3.756633 2.486852 3.720118 1.399861 26 C 3.866639 6.243132 5.748603 10.259008 6.749666 27 C 4.882218 7.240943 6.555061 10.498595 7.364221 28 C 6.137890 8.534803 7.909096 11.834458 8.745742 29 C 6.585736 8.991408 8.551399 12.879955 9.539374 30 C 5.874181 8.214106 7.955368 12.694246 9.079984 31 C 4.527779 6.848282 6.598241 11.451486 7.747380 32 H 6.812069 8.021244 7.118931 8.895951 7.198813 33 H 5.697769 7.609073 7.193411 11.234945 8.049724 34 H 2.453055 4.195358 3.175594 7.072134 3.772424 35 H 2.120050 4.267302 4.329117 9.790073 5.699091 36 H 3.489713 1.079779 2.208777 6.611398 2.940062 37 H 4.822890 2.753564 2.729223 4.584750 2.161135 38 H 6.859524 5.077131 4.648616 2.675370 3.403676 39 H 6.179930 5.875687 4.633382 2.675761 3.403980 40 H 3.778654 4.023019 2.686504 4.593613 2.150934 41 H 4.904140 7.143552 6.283620 9.740702 6.905722 42 H 7.650925 10.059217 9.629242 13.898615 10.611276 43 H 6.517773 8.773164 8.654881 13.585980 9.854571 44 H 3.356356 5.095703 4.951272 9.788017 6.059515 45 H 2.579440 3.930825 3.509000 8.030013 4.423349 46 H 2.771817 4.805836 4.202454 8.590622 5.102936 47 H 2.697441 4.501087 4.416754 9.468556 5.611742 48 H 3.440357 5.716493 5.412528 10.249774 6.538538 21 22 23 24 25 21 C 0.000000 22 C 1.385602 0.000000 23 C 2.407636 1.399689 0.000000 24 C 2.789237 2.426707 1.399144 0.000000 25 C 2.414394 2.789161 2.407573 1.386121 0.000000 26 C 8.005951 9.042543 8.998233 7.904944 6.702749 27 C 8.679050 9.581344 9.337909 8.132121 7.056926 28 C 10.062248 10.964648 10.698435 9.472502 8.421718 29 C 10.818417 11.820504 11.681163 10.510696 9.378414 30 C 10.293840 11.396468 11.419716 10.343351 9.121448 31 C 8.937341 10.064402 10.147826 9.122093 7.867787 32 H 7.957056 8.390679 8.114917 7.366043 6.877763 33 H 9.046865 10.005220 10.067572 9.182830 8.135384 34 H 5.091814 5.978469 5.818428 4.709342 3.526952 35 H 6.793380 8.061474 8.385733 7.534702 6.162452 36 H 2.942628 4.261975 5.272398 5.281501 4.281304 37 H 1.084398 2.133403 3.385692 3.873399 3.401977 38 H 2.146851 1.083862 2.157578 3.408483 3.872997 39 H 3.873211 3.408592 2.157019 1.083982 2.147639 40 H 3.395686 3.872712 3.390754 2.142444 1.083568 41 H 8.239238 9.026604 8.651233 7.392700 6.419343 42 H 11.896420 12.887362 12.720018 11.529905 10.419549 43 H 11.021425 12.176225 12.282830 11.252804 9.998162 44 H 6.996836 8.149185 8.469546 7.717629 6.493463 45 H 5.341671 6.429134 6.724697 6.024321 4.851563 46 H 6.461671 7.448831 7.319222 6.159558 4.928071 47 H 6.817064 7.974647 8.117549 7.145070 5.828697 48 H 7.844156 8.946305 8.938159 7.824769 6.542682 26 27 28 29 30 26 C 0.000000 27 C 1.393749 0.000000 28 C 2.405792 1.385308 0.000000 29 C 2.825208 2.428901 1.384949 0.000000 30 C 2.443018 2.785968 2.380734 1.390394 0.000000 31 C 1.394882 2.378962 2.720502 2.394065 1.384310 32 H 5.559931 5.492964 6.270495 7.037918 7.091341 33 H 3.049762 3.543413 3.918212 3.899784 3.446017 34 H 3.196774 3.609145 4.993487 5.876984 5.634940 35 H 2.758440 4.040143 4.998678 5.055728 4.099497 36 H 7.296779 8.316134 9.604960 10.031198 9.209416 37 H 8.304608 9.118416 10.487233 11.129023 10.480117 38 H 10.013865 10.597479 11.981662 12.807387 12.337631 39 H 8.132018 8.174761 9.462094 10.593091 10.567368 40 H 5.898329 6.137713 7.480774 8.486369 8.320422 41 H 2.146035 1.081635 2.145995 3.402900 3.867496 42 H 3.908187 3.404873 2.147690 1.083161 2.162226 43 H 3.410123 3.868862 3.377271 2.162207 1.083386 44 H 2.752626 3.992855 4.928405 4.987659 4.058988 45 H 3.461357 4.469148 5.690066 6.121638 5.430967 46 H 3.332397 3.678428 4.770669 5.476115 5.248281 47 H 4.010167 4.742994 5.666716 5.989917 5.425479 48 H 2.668735 3.205864 3.956650 4.270893 3.875568 31 32 33 34 35 31 C 0.000000 32 H 6.400035 0.000000 33 H 2.983932 4.162713 0.000000 34 H 4.434779 5.025123 4.939671 0.000000 35 H 2.823855 7.125640 4.718041 3.490944 0.000000 36 H 7.845939 8.835305 8.537896 5.235586 5.212375 37 H 9.101458 8.414813 9.218509 5.622288 6.806268 38 H 10.990928 9.137151 10.836953 6.999190 8.928244 39 H 9.422577 7.413921 9.463009 4.995968 8.072200 40 H 7.124773 6.524818 7.563172 2.752404 5.623865 41 H 3.367020 5.154851 4.126357 3.169554 4.522635 42 H 3.386795 7.796374 4.661785 6.930398 6.063013 43 H 2.135602 7.883904 3.961903 6.556511 4.572195 44 H 2.821628 5.161000 2.696263 3.633670 2.562680 45 H 4.113836 4.605327 3.796732 2.539847 3.070290 46 H 4.258939 7.389780 6.180109 2.647913 3.061401 47 H 4.432652 8.586447 6.758226 3.889102 2.512488 48 H 3.076726 7.833372 5.640748 3.742913 2.474024 36 37 38 39 40 36 H 0.000000 37 H 2.336595 0.000000 38 H 4.726898 2.457387 0.000000 39 H 6.291864 4.957339 4.303470 0.000000 40 H 4.747487 4.298097 4.956557 2.472115 0.000000 41 H 8.219288 8.790111 10.065052 7.332851 5.455426 42 H 11.095124 12.212093 13.878752 11.571534 9.507801 43 H 9.719425 11.124005 13.085621 11.529215 9.238658 44 H 5.985790 7.000201 8.945378 8.242329 6.075918 45 H 4.836338 5.447339 7.241142 6.598884 4.561266 46 H 5.816700 6.899151 8.475771 6.380817 4.040730 47 H 5.393060 7.007468 8.908468 7.556087 5.157890 48 H 6.714315 8.125857 9.936805 8.085810 5.700258 41 42 43 44 45 41 H 0.000000 42 H 4.287890 0.000000 43 H 4.950475 2.518494 0.000000 44 H 4.475669 5.984608 4.538784 0.000000 45 H 4.538514 7.176804 6.087517 1.771954 0.000000 46 H 3.518047 6.435988 6.082709 4.762083 4.411312 47 H 4.911878 6.909366 6.005899 4.906905 4.853013 48 H 3.563881 5.172126 4.573759 4.424119 4.756243 46 47 48 46 H 0.000000 47 H 1.775962 0.000000 48 H 1.774635 1.771162 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2319122 0.0729732 0.0655469 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.4766042239 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4341480269 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-13308.chk" B after Tr= -0.000015 0.000000 -0.000001 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 6.55D-15 for 3660. Iteration 1 A*A^-1 deviation from orthogonality is 2.79D-15 for 1282 226. Iteration 1 A^-1*A deviation from unit magnitude is 6.55D-15 for 3660. Iteration 1 A^-1*A deviation from orthogonality is 2.72D-15 for 2928 901. Error on total polarization charges = 0.01037 SCF Done: E(RwB97XD) = -1794.99735037 A.U. after 4 cycles NFock= 4 Conv=0.30D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000017 0.000001544 0.000001558 2 9 0.000000363 0.000001549 0.000001152 3 9 -0.000001473 -0.000000702 -0.000000790 4 8 0.000000152 -0.000000985 -0.000000286 5 7 0.000001077 -0.000002250 0.000000906 6 7 0.000000404 -0.000000671 -0.000001162 7 7 0.000004435 0.000000092 -0.000000195 8 7 0.000000709 0.000000377 0.000000640 9 7 0.000000585 -0.000003273 -0.000001512 10 6 0.000001262 -0.000001494 -0.000001515 11 6 0.000001926 -0.000002217 0.000001342 12 6 0.000001375 0.000000674 0.000000667 13 6 0.000000101 0.000001697 0.000000614 14 6 -0.000000617 0.000000562 0.000000244 15 6 -0.000002171 0.000001281 0.000000470 16 6 -0.000000392 0.000001548 0.000001105 17 6 0.000000075 0.000001910 0.000001190 18 6 -0.000000760 0.000000359 -0.000000759 19 6 -0.000002358 -0.000001502 -0.000003218 20 6 0.000000158 -0.000000309 -0.000000602 21 6 0.000000747 -0.000000424 0.000000378 22 6 0.000000873 -0.000001152 -0.000000704 23 6 0.000000703 -0.000002027 -0.000001555 24 6 -0.000000627 -0.000001772 -0.000000188 25 6 -0.000000258 -0.000001124 -0.000000276 26 6 0.000000256 0.000000782 0.000000064 27 6 -0.000000922 -0.000000100 0.000000122 28 6 -0.000001143 0.000000099 -0.000000051 29 6 -0.000000826 0.000000681 0.000000046 30 6 -0.000000480 0.000001257 0.000001167 31 6 -0.000000169 0.000001661 0.000000551 32 1 0.000002163 -0.000002406 -0.000001295 33 1 0.000001346 0.000000435 -0.000000254 34 1 -0.000000490 -0.000000165 -0.000000357 35 1 -0.000000339 0.000001886 0.000001222 36 1 0.000000334 0.000001283 0.000000868 37 1 0.000000811 -0.000000007 0.000000453 38 1 0.000000793 -0.000001107 -0.000000659 39 1 -0.000001172 -0.000002181 -0.000001711 40 1 -0.000000917 -0.000001208 -0.000001018 41 1 -0.000001261 -0.000000491 -0.000000572 42 1 -0.000000982 0.000000919 0.000000210 43 1 -0.000000024 0.000001926 0.000001192 44 1 0.000001278 0.000001023 0.000000867 45 1 0.000001197 -0.000000014 0.000000186 46 1 -0.000001867 0.000000758 0.000000049 47 1 -0.000001913 0.000001951 0.000000838 48 1 -0.000001947 0.000001327 0.000000578 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004435 RMS 0.000001209 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000002138 RMS 0.000000348 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 43 42 45 44 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= -8.87D-11 DEPred=-1.84D-11 R= 4.81D+00 Trust test= 4.81D+00 RLast= 7.90D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 -1 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 ITU= 0 1 -1 0 0 0 0 0 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 0 ITU= 0 -1 0 -1 0 0 0 -1 0 0 0 -1 0 0 0 0 0 0 -1 0 ITU= 1 -1 1 1 1 0 -1 0 0 Eigenvalues --- 0.00000 0.00155 0.00318 0.00347 0.00401 Eigenvalues --- 0.00617 0.00908 0.00940 0.01072 0.01511 Eigenvalues --- 0.01651 0.01818 0.01861 0.02041 0.02090 Eigenvalues --- 0.02138 0.02149 0.02160 0.02169 0.02184 Eigenvalues --- 0.02188 0.02211 0.02217 0.02242 0.02254 Eigenvalues --- 0.02271 0.02303 0.02348 0.02376 0.02408 Eigenvalues --- 0.02613 0.03040 0.03600 0.03796 0.03926 Eigenvalues --- 0.04758 0.04880 0.05371 0.05459 0.05524 Eigenvalues --- 0.05700 0.05828 0.06022 0.06453 0.07175 Eigenvalues --- 0.07564 0.08084 0.08752 0.09104 0.11766 Eigenvalues --- 0.12618 0.13981 0.14882 0.15383 0.15573 Eigenvalues --- 0.15666 0.15855 0.15933 0.15980 0.15999 Eigenvalues --- 0.16015 0.16056 0.16070 0.16404 0.17894 Eigenvalues --- 0.19381 0.19860 0.20167 0.20970 0.21682 Eigenvalues --- 0.21956 0.22040 0.22393 0.22959 0.23164 Eigenvalues --- 0.23314 0.23943 0.24568 0.24659 0.24765 Eigenvalues --- 0.25001 0.25118 0.25445 0.27191 0.27664 Eigenvalues --- 0.28901 0.29535 0.30061 0.31069 0.32098 Eigenvalues --- 0.32303 0.33101 0.33853 0.34480 0.34546 Eigenvalues --- 0.34782 0.34855 0.34880 0.35213 0.35413 Eigenvalues --- 0.35509 0.35520 0.35571 0.35635 0.35764 Eigenvalues --- 0.35834 0.36028 0.36292 0.36584 0.37480 Eigenvalues --- 0.38237 0.39087 0.39972 0.41467 0.41947 Eigenvalues --- 0.43033 0.43374 0.44151 0.45369 0.45681 Eigenvalues --- 0.46147 0.46982 0.47225 0.47441 0.48333 Eigenvalues --- 0.48647 0.49291 0.50383 0.50406 0.51951 Eigenvalues --- 0.52785 0.52974 0.55316 0.56144 0.59716 Eigenvalues --- 0.62780 0.66235 1.27186 Eigenvalue 1 is 8.72D-09 Eigenvector: D31 D19 D32 D18 D5 1 0.24040 0.22783 0.20295 0.19998 0.19087 D65 D34 D30 D6 D12 1 0.18478 0.18423 0.17378 0.16615 -0.15472 En-DIIS/RFO-DIIS IScMMF= 0 using points: 69 68 67 66 65 RFO step: Lambda=-5.49365941D-11. DidBck=T Rises=F RFO-DIIS coefs: 0.05882 0.30685 0.17382 0.23471 0.22580 Iteration 1 RMS(Cart)= 0.00001077 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27539 0.00000 0.00000 0.00000 0.00000 3.27539 R2 3.24657 0.00000 0.00000 0.00000 0.00000 3.24657 R3 2.55986 0.00000 0.00000 0.00000 0.00000 2.55986 R4 2.54146 0.00000 0.00000 0.00000 0.00000 2.54146 R5 2.65406 0.00000 0.00000 0.00000 0.00000 2.65406 R6 1.84110 0.00000 0.00000 0.00000 0.00000 1.84110 R7 2.55559 0.00000 0.00000 0.00000 0.00000 2.55558 R8 2.54013 0.00000 0.00000 0.00000 0.00000 2.54013 R9 2.73568 0.00000 0.00000 0.00000 0.00000 2.73568 R10 2.49454 0.00000 0.00000 0.00000 0.00000 2.49454 R11 2.56897 0.00000 0.00000 0.00000 0.00000 2.56897 R12 2.49730 0.00000 0.00000 0.00000 0.00000 2.49730 R13 2.46222 0.00000 0.00000 0.00000 0.00000 2.46222 R14 2.60716 0.00000 0.00000 0.00000 0.00000 2.60716 R15 2.19181 0.00000 0.00000 0.00000 0.00000 2.19181 R16 2.04249 0.00000 0.00000 0.00000 0.00000 2.04249 R17 2.04180 0.00000 0.00000 0.00000 0.00000 2.04181 R18 2.93579 0.00000 0.00000 0.00000 0.00000 2.93579 R19 2.06050 0.00000 0.00000 0.00000 0.00000 2.06050 R20 2.06040 0.00000 0.00000 0.00000 0.00000 2.06040 R21 2.95522 0.00000 0.00000 0.00000 0.00000 2.95522 R22 2.88413 0.00000 0.00000 0.00000 0.00000 2.88413 R23 2.90171 0.00000 0.00000 0.00000 0.00000 2.90171 R24 2.84683 0.00000 0.00000 0.00000 0.00000 2.84683 R25 2.06379 0.00000 0.00000 0.00000 0.00000 2.06379 R26 2.06364 0.00000 0.00000 0.00000 0.00000 2.06364 R27 2.06424 0.00000 0.00000 0.00000 0.00000 2.06424 R28 2.06410 0.00000 0.00000 0.00000 0.00000 2.06410 R29 2.58135 0.00000 0.00000 0.00000 0.00000 2.58135 R30 2.04049 0.00000 0.00000 0.00000 0.00000 2.04049 R31 2.78674 0.00000 0.00000 0.00000 0.00000 2.78674 R32 2.71259 0.00000 -0.00001 0.00000 -0.00001 2.71258 R33 2.64609 0.00000 0.00000 0.00000 0.00000 2.64609 R34 2.64535 0.00000 0.00000 0.00000 0.00000 2.64535 R35 2.61841 0.00000 0.00000 0.00000 0.00000 2.61841 R36 2.04921 0.00000 0.00000 0.00000 0.00000 2.04922 R37 2.64503 0.00000 0.00000 0.00000 0.00000 2.64503 R38 2.04820 0.00000 0.00000 0.00000 0.00000 2.04820 R39 2.64400 0.00000 0.00000 0.00000 0.00000 2.64400 R40 2.61939 0.00000 0.00000 0.00000 0.00000 2.61939 R41 2.04843 0.00000 0.00000 0.00000 0.00000 2.04843 R42 2.04765 0.00000 0.00000 0.00000 0.00000 2.04765 R43 2.63380 0.00000 0.00000 0.00000 0.00000 2.63380 R44 2.63594 0.00000 0.00000 0.00000 0.00000 2.63595 R45 2.61785 0.00000 0.00000 0.00000 0.00000 2.61785 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61717 0.00000 0.00000 0.00000 0.00000 2.61717 R48 2.62746 0.00000 0.00000 0.00000 0.00000 2.62746 R49 2.04688 0.00000 0.00000 0.00000 0.00000 2.04688 R50 2.61597 0.00000 0.00000 0.00000 0.00000 2.61597 R51 2.04730 0.00000 0.00000 0.00000 0.00000 2.04730 A1 1.56332 0.00000 0.00000 0.00000 0.00000 1.56332 A2 1.86064 0.00000 0.00000 0.00000 0.00000 1.86063 A3 1.91280 0.00000 0.00000 0.00000 0.00000 1.91280 A4 2.11298 0.00000 0.00000 0.00000 0.00000 2.11298 A5 2.25553 0.00000 0.00000 0.00000 0.00000 2.25553 A6 1.78837 0.00000 0.00000 0.00000 0.00000 1.78838 A7 1.78572 0.00000 0.00000 0.00000 0.00000 1.78572 A8 1.95767 0.00000 0.00000 0.00000 0.00000 1.95767 A9 2.00893 0.00000 0.00000 0.00000 0.00000 2.00894 A10 2.12277 0.00000 0.00000 0.00000 0.00000 2.12277 A11 2.15146 0.00000 0.00000 0.00000 0.00000 2.15146 A12 1.92893 0.00000 0.00000 0.00000 0.00000 1.92894 A13 2.14437 0.00000 0.00000 0.00000 0.00000 2.14437 A14 2.20985 0.00000 0.00000 0.00000 0.00000 2.20985 A15 1.95450 0.00000 0.00000 0.00000 0.00000 1.95449 A16 1.90064 0.00000 0.00000 0.00000 0.00000 1.90065 A17 1.86028 0.00000 0.00000 0.00000 0.00000 1.86028 A18 1.93133 0.00000 0.00000 0.00000 0.00000 1.93133 A19 1.91788 0.00000 0.00000 0.00000 0.00000 1.91787 A20 1.89709 0.00000 0.00000 0.00000 0.00000 1.89709 A21 1.91354 0.00000 0.00000 0.00000 0.00000 1.91354 A22 1.92945 0.00000 0.00000 0.00000 0.00000 1.92945 A23 1.86964 0.00000 0.00000 0.00000 0.00000 1.86964 A24 1.91501 0.00000 0.00000 0.00000 0.00000 1.91501 A25 1.90809 0.00000 0.00000 0.00000 0.00000 1.90809 A26 1.92754 0.00000 0.00000 0.00000 0.00000 1.92754 A27 1.94412 0.00000 0.00000 0.00000 0.00000 1.94412 A28 1.92663 0.00000 0.00000 0.00000 0.00000 1.92663 A29 1.88490 0.00000 0.00000 0.00000 0.00000 1.88490 A30 1.91484 0.00000 0.00000 0.00000 0.00000 1.91484 A31 1.90222 0.00000 0.00000 0.00000 0.00000 1.90222 A32 1.88995 0.00000 0.00000 0.00000 0.00000 1.88994 A33 1.92285 0.00000 0.00000 0.00000 0.00000 1.92285 A34 1.92531 0.00000 0.00000 0.00000 0.00000 1.92531 A35 1.92877 0.00000 0.00000 0.00000 0.00000 1.92877 A36 1.89867 0.00000 0.00000 0.00000 0.00000 1.89867 A37 1.89667 0.00000 0.00000 0.00000 0.00000 1.89667 A38 1.89083 0.00000 0.00000 0.00000 0.00000 1.89083 A39 1.98477 0.00000 0.00000 0.00000 0.00000 1.98477 A40 2.14638 0.00000 0.00000 0.00000 0.00000 2.14639 A41 2.15193 0.00000 0.00000 0.00000 0.00000 2.15193 A42 1.92595 0.00000 0.00000 0.00000 0.00000 1.92595 A43 2.10973 0.00000 0.00000 0.00000 0.00000 2.10973 A44 2.24728 0.00000 0.00000 0.00000 0.00000 2.24729 A45 1.99294 0.00000 0.00000 0.00000 0.00000 1.99295 A46 2.08176 0.00000 0.00000 0.00000 0.00000 2.08175 A47 2.20844 0.00000 0.00000 0.00000 0.00000 2.20844 A48 2.11336 0.00000 0.00000 0.00000 0.00000 2.11336 A49 2.09043 0.00000 0.00000 0.00000 0.00000 2.09043 A50 2.07939 0.00000 0.00000 0.00000 0.00000 2.07939 A51 2.10631 0.00000 0.00000 0.00000 0.00000 2.10631 A52 2.10029 0.00000 0.00000 0.00000 0.00000 2.10029 A53 2.07645 0.00000 0.00000 0.00000 0.00000 2.07645 A54 2.08794 0.00000 0.00000 0.00000 0.00000 2.08794 A55 2.09922 0.00000 0.00000 0.00000 0.00000 2.09921 A56 2.09599 0.00000 0.00000 0.00000 0.00000 2.09599 A57 2.09185 0.00000 0.00000 0.00000 0.00000 2.09185 A58 2.09286 0.00000 0.00000 0.00000 0.00000 2.09286 A59 2.09847 0.00000 0.00000 0.00000 0.00000 2.09847 A60 2.08788 0.00000 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0.00000 0.00000 2.11828 A80 2.08327 0.00000 0.00000 0.00000 0.00000 2.08327 A81 2.08377 0.00000 0.00000 0.00000 0.00000 2.08377 A82 2.05169 0.00000 0.00000 0.00000 0.00000 2.05169 A83 2.14768 0.00000 0.00000 0.00000 0.00000 2.14768 A84 3.14150 0.00000 0.00000 0.00000 0.00000 3.14150 A85 3.14190 0.00000 0.00000 0.00000 -0.00001 3.14189 D1 0.00025 0.00000 0.00000 0.00000 0.00000 0.00026 D2 3.12763 0.00000 -0.00001 0.00000 -0.00001 3.12762 D3 0.00807 0.00000 0.00000 0.00000 0.00000 0.00807 D4 -3.11310 0.00000 0.00001 0.00000 0.00001 -3.11309 D5 1.26435 0.00000 -0.00001 0.00000 -0.00001 1.26435 D6 -0.84909 0.00000 -0.00001 0.00000 0.00000 -0.84910 D7 -2.95012 0.00000 -0.00001 0.00000 -0.00001 -2.95013 D8 0.00508 0.00000 0.00000 0.00000 0.00000 0.00508 D9 3.08666 0.00000 0.00000 0.00000 0.00000 3.08666 D10 -0.00609 0.00000 0.00000 0.00000 0.00000 -0.00609 D11 -3.14016 0.00000 0.00000 0.00000 0.00000 -3.14016 D12 -3.08131 0.00000 0.00000 0.00000 0.00000 -3.08131 D13 0.06781 0.00000 0.00000 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0.01591 0.00000 0.00000 0.00000 0.00000 0.01590 D89 3.13798 0.00000 0.00000 0.00000 0.00000 3.13798 D90 0.00040 0.00000 0.00000 0.00000 0.00000 0.00040 D91 0.00603 0.00000 0.00000 0.00000 0.00000 0.00603 D92 -3.13154 0.00000 0.00000 0.00000 0.00000 -3.13155 D93 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D94 0.00317 0.00000 0.00000 0.00000 0.00000 0.00317 D95 -0.00402 0.00000 0.00000 0.00000 0.00000 -0.00401 D96 3.14074 0.00000 0.00000 0.00000 0.00000 3.14074 D97 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 D98 -3.13508 0.00000 0.00000 0.00000 0.00000 -3.13507 D99 3.13841 0.00000 0.00000 0.00000 0.00000 3.13841 D100 0.00334 0.00000 0.00000 0.00000 0.00000 0.00335 D101 -3.10965 0.00000 0.00000 0.00000 0.00000 -3.10965 D102 0.02720 0.00000 0.00000 0.00000 0.00000 0.02720 D103 0.00176 0.00000 0.00000 0.00000 0.00000 0.00176 D104 3.13861 0.00000 0.00000 0.00000 0.00000 3.13861 D105 -0.02214 0.00000 0.00000 0.00000 0.00000 -0.02215 D106 3.10872 0.00000 0.00000 0.00000 0.00000 3.10872 D107 -3.13279 0.00000 0.00000 0.00000 0.00000 -3.13280 D108 -0.00193 0.00000 0.00000 0.00000 0.00000 -0.00194 D109 3.13917 0.00000 0.00000 0.00000 0.00000 3.13917 D110 -0.00043 0.00000 0.00000 0.00000 0.00000 -0.00043 D111 0.00235 0.00000 0.00000 0.00000 0.00000 0.00235 D112 -3.13725 0.00000 0.00000 0.00000 0.00000 -3.13725 D113 -3.14042 0.00000 0.00000 0.00000 0.00000 -3.14042 D114 0.00063 0.00000 0.00000 0.00000 0.00000 0.00062 D115 -0.00083 0.00000 0.00000 0.00000 0.00000 -0.00083 D116 3.14022 0.00000 0.00000 0.00000 0.00000 3.14022 D117 0.00069 0.00000 0.00000 0.00000 0.00000 0.00069 D118 3.14116 0.00000 0.00000 0.00000 0.00000 3.14116 D119 -3.14035 0.00000 0.00000 0.00000 0.00000 -3.14035 D120 0.00012 0.00000 0.00000 0.00000 0.00000 0.00012 D121 3.13176 0.00000 0.00000 0.00000 0.00000 3.13176 D122 0.00071 0.00000 0.00000 0.00000 0.00000 0.00071 D123 -0.00874 0.00000 0.00000 0.00000 0.00000 -0.00873 D124 -3.13978 0.00000 0.00000 0.00000 0.00000 -3.13978 Item Value Threshold Converged? Maximum Force 0.000002 0.000002 NO RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000061 0.000006 NO RMS Displacement 0.000011 0.000004 NO Predicted change in Energy=-6.996010D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992912 7.927668 6.677237 2 9 0 -2.007023 10.812343 2.835658 3 9 0 2.412030 9.469454 -0.000112 4 8 0 1.072979 8.393425 4.471206 5 7 0 1.117258 11.169686 5.084440 6 7 0 2.151769 10.906531 5.914745 7 7 0 2.699669 12.550833 4.462376 8 7 0 -0.511390 7.358184 6.486223 9 7 0 3.789817 4.281926 11.978592 10 6 0 3.071520 11.759302 5.503184 11 6 0 1.464081 12.145300 4.227291 12 6 0 -0.104885 10.396136 5.145313 13 6 0 -0.064488 9.169019 4.193429 14 6 0 -1.365206 8.319447 4.372159 15 6 0 -1.373779 7.104248 3.433527 16 6 0 -1.499391 7.859303 5.800355 17 6 0 -2.209270 7.235640 8.040530 18 6 0 -0.890952 7.007093 7.765323 19 6 0 2.997867 4.744271 11.268434 20 6 0 0.109684 6.428974 8.681391 21 6 0 -0.108391 6.398460 10.064217 22 6 0 0.832834 5.843626 10.916358 23 6 0 2.017522 5.316190 10.389620 24 6 0 2.251288 5.348932 9.010532 25 6 0 1.300601 5.902595 8.167334 26 6 0 0.062453 9.652386 2.751354 27 6 0 1.187976 9.325460 1.997132 28 6 0 1.313254 9.799688 0.701566 29 6 0 0.352937 10.600279 0.105807 30 6 0 -0.775602 10.932589 0.846865 31 6 0 -0.899270 10.457751 2.141295 32 1 0 4.042597 11.816624 5.974281 33 1 0 0.794616 12.524702 3.468805 34 1 0 0.904674 7.946519 5.320410 35 1 0 -2.219803 8.957044 4.135848 36 1 0 -2.757787 7.022015 8.945746 37 1 0 -1.011566 6.825583 10.485832 38 1 0 0.658251 5.825476 11.985913 39 1 0 3.170006 4.940438 8.605432 40 1 0 1.475417 5.924259 7.098180 41 1 0 1.961287 8.705437 2.430139 42 1 0 0.485441 10.953819 -0.909422 43 1 0 -1.558929 11.555866 0.432556 44 1 0 -0.946209 11.045168 4.900704 45 1 0 -0.210286 10.061433 6.177616 46 1 0 -0.494605 6.482328 3.614647 47 1 0 -2.270387 6.502893 3.599934 48 1 0 -1.365060 7.426663 2.389956 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.904188 0.000000 3 F 8.727971 5.419683 0.000000 4 O 4.649190 4.244124 4.789945 0.000000 5 N 5.471853 3.865986 5.515423 2.843526 0.000000 6 N 5.993560 5.175442 6.092492 3.092458 1.352357 7 N 7.660596 5.274609 5.430601 4.464329 2.190560 8 N 2.553184 5.243544 7.421346 2.764461 4.375504 9 N 9.348861 12.642901 13.126236 8.980338 10.105104 10 C 7.268917 5.814123 5.997049 4.048243 2.083779 11 C 6.607227 3.970136 5.092120 3.780082 1.344178 12 C 4.096441 3.020904 5.802499 2.419222 1.447659 13 C 4.035582 2.884007 4.879466 1.404470 2.488592 14 C 2.848912 2.997882 5.891246 2.441317 3.846275 15 C 3.717696 3.808992 5.631733 2.953875 5.045648 16 C 1.733263 4.215159 7.178942 2.944319 4.279956 17 C 1.718012 6.318576 9.539301 4.985349 5.939779 18 C 2.539612 6.326701 8.790614 4.078008 5.342960 19 C 8.191614 11.531788 12.233179 7.951341 9.113968 20 C 3.986078 7.607034 9.482288 4.744751 6.035528 21 C 4.704314 8.679817 10.820084 6.054526 7.004640 22 C 6.078627 9.902053 11.610762 6.935353 7.903105 23 C 6.760625 10.171873 11.196060 6.737148 7.951026 24 C 6.292517 9.279608 9.909401 5.591317 7.112059 25 C 4.975496 7.966980 8.981366 4.462893 6.105743 26 C 5.265212 2.373887 3.622780 2.358821 2.976257 27 C 6.429388 3.622425 2.346918 2.646310 3.596893 28 C 7.599748 4.074808 1.344884 4.030570 4.596183 29 C 7.843548 3.614757 2.351563 4.944226 5.069043 30 C 6.923818 2.342254 3.608203 4.795879 4.647169 31 C 5.599949 1.354619 4.065349 3.685064 3.638041 32 H 8.069480 6.888935 6.622788 4.774532 3.125372 33 H 6.765510 3.343984 4.897342 4.260252 2.133177 34 H 4.127046 4.781727 5.735800 0.974268 3.238777 35 H 2.848854 2.275501 6.230779 3.357461 4.114801 36 H 2.453900 7.229343 10.618160 6.047896 6.865044 37 H 4.432349 8.683913 11.343107 6.555851 7.251079 38 H 6.777333 10.756379 12.649865 7.952181 8.740800 39 H 7.114986 9.724772 9.754071 5.780352 7.444104 40 H 4.914958 7.361376 7.989456 3.627635 5.630092 41 H 6.571670 4.511206 2.587085 2.247754 3.718900 42 H 8.877721 4.500891 2.596523 5.987652 6.030935 43 H 7.363163 2.555096 4.506531 5.765298 5.380626 44 H 4.130843 2.333227 6.146433 3.360555 2.075370 45 H 3.541974 3.867921 6.737307 2.709402 2.045882 46 H 4.208326 4.652232 5.517057 2.615971 5.170079 47 H 3.467250 4.384614 6.609526 3.938441 5.954734 48 H 4.613208 3.474708 4.914450 3.348173 5.237592 6 7 8 9 10 6 N 0.000000 7 N 2.261260 0.000000 8 N 4.473229 6.431987 0.000000 9 N 9.129011 11.227500 7.624294 0.000000 10 C 1.320054 1.359439 5.759640 9.917561 0.000000 11 C 2.203398 1.321514 5.649933 11.283810 2.088243 12 C 2.438240 3.602033 3.345511 9.962227 3.475031 13 C 3.300556 4.376021 2.955630 9.967352 4.273122 14 C 4.630517 5.868217 2.474327 10.036616 5.726810 15 C 5.748329 6.878720 3.182318 10.375276 6.761190 16 C 4.757064 6.436827 1.302951 8.885042 6.015940 17 C 6.083837 8.071688 2.305143 7.760271 7.401918 18 C 5.280948 7.384786 1.379648 6.862052 6.588016 19 C 8.206785 10.361165 6.482050 1.159859 9.080429 20 C 5.645614 7.873072 2.463316 5.387460 6.876472 21 C 6.530631 8.781658 3.726328 4.831208 7.723567 22 C 7.238006 9.493449 4.871029 3.508703 8.325226 23 C 7.162014 9.377505 5.079532 2.595296 8.154867 24 C 6.362445 8.529604 4.247542 3.509267 7.353034 25 C 5.553200 7.738422 2.868482 4.832023 6.673445 26 C 3.993140 4.275921 4.420623 11.308272 4.589788 27 C 4.333172 4.331936 5.187481 11.482002 4.665161 28 C 5.394947 4.861547 6.538542 12.796499 5.476050 29 C 6.088789 5.318975 7.208880 13.881526 6.153512 30 C 5.852657 5.269549 6.681956 13.747353 6.096320 31 C 4.873312 4.766631 5.351277 12.526004 5.363162 32 H 2.099296 2.151366 6.393635 9.637807 1.080837 33 H 3.231558 2.148742 6.124000 12.220109 3.147829 34 H 3.266520 5.015769 1.926264 8.129249 4.389299 35 H 5.106429 6.101077 3.316517 10.930731 6.141690 36 H 6.955586 8.969518 3.347919 7.718637 8.262805 37 H 6.896061 9.101306 4.065798 5.634874 8.114183 38 H 8.056475 10.295699 5.827851 3.491318 9.113722 39 H 6.623509 8.677802 4.887660 3.492279 7.492033 40 H 5.165367 7.235865 2.525478 5.645540 6.256140 41 H 4.125964 4.411605 4.937716 10.681008 4.472395 42 H 7.024824 6.025734 8.283588 14.884017 6.961187 43 H 6.651715 5.946853 7.440749 14.657088 6.869768 44 H 3.262663 3.968826 4.036928 10.875104 4.124938 45 H 2.522419 4.196069 2.737418 9.113443 3.756045 46 H 5.645115 6.910049 3.002225 9.651612 6.643062 47 H 6.656264 7.875458 3.486582 10.576421 7.732281 48 H 6.074678 6.861054 4.184835 11.331552 6.938818 11 12 13 14 15 11 C 0.000000 12 C 2.522695 0.000000 13 C 3.346030 1.553554 0.000000 14 C 4.760568 2.549277 1.563836 0.000000 15 C 5.839154 3.921330 2.560269 1.535517 0.000000 16 C 5.443021 2.968039 2.521213 1.506480 2.487521 17 C 7.220739 4.774878 4.810221 3.917145 4.683992 18 C 6.668210 4.355223 4.256218 3.668890 4.359704 19 C 10.329831 8.891752 8.888875 8.909371 9.277205 20 C 7.372230 5.318671 5.261177 4.931396 5.495155 21 C 8.340776 6.338536 6.491846 6.137532 6.787149 22 C 9.211579 7.410103 7.553886 7.334003 7.902598 23 C 9.215060 7.603501 7.587611 7.528096 7.942625 24 C 8.348036 6.779803 6.569654 6.589194 6.879333 25 C 7.383904 5.594633 5.322116 5.229823 5.568232 26 C 3.218318 2.512410 1.526217 2.538099 3.003519 27 C 3.605737 3.567756 2.533153 3.629264 3.682337 28 C 4.237379 4.702527 3.806446 4.778966 4.684993 29 C 4.539643 5.064375 4.351023 5.133807 5.126159 30 C 4.232509 4.383412 3.849072 4.427623 4.658845 31 C 3.575560 3.107888 2.562996 3.125092 3.625053 32 H 3.131891 4.461678 5.200903 6.636367 7.615710 33 H 1.080477 2.854921 3.538891 4.813009 5.838194 34 H 4.374655 2.655276 1.924543 2.488093 3.075889 35 H 4.872817 2.750070 2.166479 1.092112 2.154499 36 H 8.144694 5.732877 5.869242 4.953818 5.683907 37 H 8.578902 6.487840 6.781075 6.303466 7.067096 38 H 10.039211 8.262392 8.510254 8.263384 8.883000 39 H 8.601647 7.243064 6.914378 7.064449 7.216415 40 H 6.851532 5.129204 4.619238 4.608390 4.789569 41 H 3.912751 3.807847 2.725411 3.871173 3.833179 42 H 5.363132 6.108953 5.433877 6.185459 6.094022 43 H 4.887334 5.066487 4.698357 5.102196 5.371872 44 H 2.733729 1.090368 2.190344 2.807931 4.226852 45 H 3.309045 1.090315 2.180517 2.761889 4.198653 46 H 6.023374 4.220511 2.781780 2.169510 1.092032 47 H 6.795336 4.715394 3.510906 2.171532 1.092348 48 H 5.800463 4.242382 2.824856 2.173981 1.092277 16 17 18 19 20 16 C 0.000000 17 C 2.431310 0.000000 18 C 2.226558 1.365993 0.000000 19 C 7.734898 6.613665 5.702198 0.000000 20 C 3.596572 2.537511 1.474677 4.227602 0.000000 21 C 4.716933 3.034777 2.503547 3.719586 1.400248 22 C 5.972915 4.411631 3.775462 2.453550 2.420879 23 C 6.316443 5.202719 4.266768 1.435438 2.792164 24 C 5.538483 4.939347 3.764799 2.453797 2.421010 25 C 4.155870 3.756632 2.486852 3.720114 1.399861 26 C 3.866641 6.243138 5.748604 10.258991 6.749663 27 C 4.882220 7.240946 6.555059 10.498573 7.364215 28 C 6.137892 8.534806 7.909095 11.834436 8.745736 29 C 6.585738 8.991414 8.551400 12.879935 9.539371 30 C 5.874183 8.214113 7.955369 12.694229 9.079982 31 C 4.527781 6.848290 6.598243 11.451471 7.747379 32 H 6.812068 8.021262 7.118941 8.895936 7.198820 33 H 5.697767 7.609085 7.193415 11.234929 8.049725 34 H 2.453056 4.195360 3.175593 7.072117 3.772419 35 H 2.120049 4.267304 4.329116 9.790062 5.699088 36 H 3.489713 1.079779 2.208777 6.611396 2.940063 37 H 4.822887 2.753569 2.729223 4.584745 2.161136 38 H 6.859519 5.077134 4.648615 2.675366 3.403675 39 H 6.179927 5.875685 4.633381 2.675760 3.403980 40 H 3.778655 4.023017 2.686506 4.593609 2.150935 41 H 4.904141 7.143552 6.283616 9.740677 6.905713 42 H 7.650928 10.059223 9.629242 13.898595 10.611272 43 H 6.517775 8.773173 8.654883 13.585965 9.854570 44 H 3.356355 5.095717 4.951277 9.788004 6.059517 45 H 2.579437 3.930839 3.509005 8.029999 4.423350 46 H 2.771818 4.805830 4.202450 8.590615 5.102931 47 H 2.697431 4.501060 4.416733 9.468534 5.611720 48 H 3.440356 5.716482 5.412522 10.249768 6.538533 21 22 23 24 25 21 C 0.000000 22 C 1.385601 0.000000 23 C 2.407635 1.399689 0.000000 24 C 2.789237 2.426706 1.399143 0.000000 25 C 2.414395 2.789160 2.407571 1.386120 0.000000 26 C 8.005947 9.042534 8.998222 7.904936 6.702745 27 C 8.679041 9.581330 9.337893 8.132108 7.056918 28 C 10.062240 10.964635 10.698418 9.472490 8.421710 29 C 10.818412 11.820493 11.681149 10.510685 9.378408 30 C 10.293837 11.396460 11.419705 10.343343 9.121444 31 C 8.937339 10.064396 10.147817 9.122086 7.867785 32 H 7.957058 8.390674 8.114911 7.366047 6.877773 33 H 9.046862 10.005213 10.067563 9.182826 8.135386 34 H 5.091806 5.978457 5.818415 4.709334 3.526948 35 H 6.793376 8.061468 8.385726 7.534697 6.162449 36 H 2.942635 4.261980 5.272399 5.281499 4.281301 37 H 1.084398 2.133402 3.385691 3.873399 3.401978 38 H 2.146850 1.083862 2.157578 3.408482 3.872996 39 H 3.873211 3.408591 2.157019 1.083981 2.147638 40 H 3.395687 3.872712 3.390752 2.142444 1.083569 41 H 8.239227 9.026587 8.651213 7.392686 6.419334 42 H 11.896415 12.887351 12.720003 11.529894 10.419542 43 H 11.021424 12.176219 12.282820 11.252797 9.998159 44 H 6.996835 8.149179 8.469539 7.717628 6.493465 45 H 5.341668 6.429127 6.724689 6.024319 4.851566 46 H 6.461668 7.448827 7.319216 6.159553 4.928065 47 H 6.817044 7.974627 8.117528 7.145050 5.828675 48 H 7.844151 8.946300 8.938153 7.824766 6.542678 26 27 28 29 30 26 C 0.000000 27 C 1.393748 0.000000 28 C 2.405792 1.385308 0.000000 29 C 2.825208 2.428902 1.384949 0.000000 30 C 2.443018 2.785968 2.380735 1.390395 0.000000 31 C 1.394882 2.378963 2.720502 2.394065 1.384310 32 H 5.559922 5.492947 6.270476 7.037902 7.091330 33 H 3.049754 3.543403 3.918202 3.899774 3.446010 34 H 3.196774 3.609144 4.993485 5.876984 5.634940 35 H 2.758445 4.040149 4.998684 5.055734 4.099501 36 H 7.296787 8.316138 9.604965 10.031206 9.209426 37 H 8.304606 9.118410 10.487228 11.129021 10.480118 38 H 10.013855 10.597464 11.981648 12.807376 12.337623 39 H 8.132009 8.174747 9.462080 10.593078 10.567359 40 H 5.898330 6.137711 7.480771 8.486366 8.320421 41 H 2.146034 1.081634 2.145996 3.402901 3.867496 42 H 3.908187 3.404873 2.147690 1.083161 2.162227 43 H 3.410123 3.868862 3.377271 2.162207 1.083386 44 H 2.752626 3.992853 4.928404 4.987659 4.058990 45 H 3.461355 4.469143 5.690063 6.121637 5.430967 46 H 3.332395 3.678428 4.770668 5.476112 5.248276 47 H 4.010179 4.743009 5.666734 5.989935 5.425493 48 H 2.668753 3.205891 3.956675 4.270912 3.875578 31 32 33 34 35 31 C 0.000000 32 H 6.400029 0.000000 33 H 2.983927 4.162711 0.000000 34 H 4.434780 5.025119 4.939667 0.000000 35 H 2.823858 7.125636 4.718035 3.490945 0.000000 36 H 7.845949 8.835333 8.537916 5.235589 5.212377 37 H 9.101459 8.414817 9.218509 5.622282 6.806265 38 H 10.990921 9.137142 10.836944 6.999177 8.928237 39 H 9.422570 7.413926 9.463006 4.995961 8.072195 40 H 7.124774 6.524840 7.563181 2.752409 5.623864 41 H 3.367020 5.154831 4.126346 3.169551 4.522639 42 H 3.386795 7.796356 4.661774 6.930398 6.063020 43 H 2.135601 7.883895 3.961897 6.556511 4.572199 44 H 2.821631 5.160997 2.696262 3.633669 2.562677 45 H 4.113837 4.605329 3.796733 2.539843 3.070285 46 H 4.258933 7.389776 6.180101 2.647917 3.061401 47 H 4.432662 8.586444 6.758226 3.889100 2.512493 48 H 3.076733 7.833383 5.640755 3.742927 2.474024 36 37 38 39 40 36 H 0.000000 37 H 2.336608 0.000000 38 H 4.726906 2.457386 0.000000 39 H 6.291860 4.957340 4.303470 0.000000 40 H 4.747482 4.298099 4.956556 2.472113 0.000000 41 H 8.219289 8.790102 10.065033 7.332835 5.455422 42 H 11.095132 12.212091 13.878740 11.571521 9.507798 43 H 9.719437 11.124007 13.085614 11.529207 9.238658 44 H 5.985811 7.000202 8.945371 8.242328 6.075927 45 H 4.836359 5.447339 7.241133 6.598883 4.561277 46 H 5.816689 6.899149 8.475767 6.380810 4.040722 47 H 5.393028 7.007449 8.908448 7.556067 5.157867 48 H 6.714299 8.125852 9.936799 8.085807 5.700255 41 42 43 44 45 41 H 0.000000 42 H 4.287891 0.000000 43 H 4.950474 2.518494 0.000000 44 H 4.475664 5.984608 4.538787 0.000000 45 H 4.538506 7.176803 6.087518 1.771954 0.000000 46 H 3.518050 6.435986 6.082702 4.762080 4.411308 47 H 4.911892 6.909386 6.005913 4.906905 4.853006 48 H 3.563911 5.172144 4.573764 4.424124 4.756247 46 47 48 46 H 0.000000 47 H 1.775962 0.000000 48 H 1.774635 1.771162 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2319117 0.0729734 0.0655470 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.4772249680 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4347687530 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-13308.chk" B after Tr= 0.000023 -0.000002 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 7.11D-15 for 3639. Iteration 1 A*A^-1 deviation from orthogonality is 2.39D-15 for 3672 3582. Iteration 1 A^-1*A deviation from unit magnitude is 7.11D-15 for 3639. Iteration 1 A^-1*A deviation from orthogonality is 2.81D-15 for 1282 226. Error on total polarization charges = 0.01037 SCF Done: E(RwB97XD) = -1794.99735037 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 0.000000204 0.000002088 0.000001286 2 9 0.000000442 0.000001863 0.000001239 3 9 -0.000001614 -0.000000535 -0.000000662 4 8 -0.000000561 -0.000000434 -0.000000108 5 7 0.000001433 -0.000000420 -0.000000113 6 7 0.000001804 -0.000001172 -0.000000414 7 7 0.000002096 -0.000001554 -0.000000325 8 7 -0.000000228 0.000000144 0.000000245 9 7 -0.000000271 -0.000003227 -0.000001984 10 6 0.000002217 -0.000001663 -0.000000436 11 6 0.000001829 -0.000000377 0.000000007 12 6 0.000000816 0.000000258 0.000000457 13 6 0.000000018 0.000000492 0.000000165 14 6 -0.000000721 0.000001043 0.000000689 15 6 -0.000001606 0.000001485 0.000000475 16 6 -0.000000370 0.000001125 0.000000509 17 6 0.000000272 0.000001240 0.000000884 18 6 -0.000000101 0.000000533 0.000000310 19 6 0.000000289 -0.000002397 -0.000001509 20 6 -0.000000022 -0.000000329 -0.000000222 21 6 0.000000457 -0.000000300 -0.000000163 22 6 0.000000382 -0.000001142 -0.000000538 23 6 -0.000000231 -0.000001800 -0.000001172 24 6 -0.000000500 -0.000001714 -0.000001232 25 6 -0.000000698 -0.000000940 -0.000000774 26 6 -0.000000443 0.000000573 0.000000308 27 6 -0.000000825 -0.000000033 -0.000000286 28 6 -0.000000981 0.000000007 -0.000000227 29 6 -0.000000865 0.000000744 0.000000277 30 6 -0.000000316 0.000001366 0.000000794 31 6 -0.000000104 0.000001233 0.000000780 32 1 0.000002292 -0.000002410 -0.000001012 33 1 0.000001679 -0.000000030 0.000000389 34 1 -0.000000421 -0.000000213 -0.000000455 35 1 -0.000000248 0.000001796 0.000001046 36 1 0.000000449 0.000001491 0.000001005 37 1 0.000000926 0.000000113 0.000000270 38 1 0.000000882 -0.000001165 -0.000000494 39 1 -0.000000995 -0.000002219 -0.000001635 40 1 -0.000000969 -0.000000903 -0.000000805 41 1 -0.000001087 -0.000000598 -0.000000646 42 1 -0.000001010 0.000000804 0.000000286 43 1 -0.000000057 0.000001901 0.000001160 44 1 0.000001386 0.000000880 0.000000888 45 1 0.000001305 0.000000205 0.000000443 46 1 -0.000002010 0.000000747 0.000000032 47 1 -0.000002016 0.000001927 0.000000754 48 1 -0.000001909 0.000001517 0.000000516 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003227 RMS 0.000001083 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000000328 RMS 0.000000063 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 43 42 45 44 46 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= 1.68D-11 DEPred=-7.00D-11 R=-2.41D-01 Trust test=-2.41D-01 RLast= 7.42D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 -1 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 ITU= -1 0 1 -1 0 0 0 0 0 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 ITU= 0 0 -1 0 -1 0 0 0 -1 0 0 0 -1 0 0 0 0 0 0 -1 ITU= 0 1 -1 1 1 1 0 -1 0 0 Eigenvalues --- 0.00000 0.00026 0.00217 0.00386 0.00539 Eigenvalues --- 0.00709 0.00880 0.00969 0.01127 0.01281 Eigenvalues --- 0.01655 0.01733 0.01898 0.01921 0.02017 Eigenvalues --- 0.02093 0.02134 0.02155 0.02165 0.02185 Eigenvalues --- 0.02201 0.02218 0.02224 0.02242 0.02254 Eigenvalues --- 0.02262 0.02304 0.02358 0.02409 0.02423 Eigenvalues --- 0.02570 0.02972 0.03363 0.04090 0.04334 Eigenvalues --- 0.04449 0.04986 0.05036 0.05427 0.05488 Eigenvalues --- 0.05864 0.05951 0.06329 0.06767 0.07244 Eigenvalues --- 0.07911 0.08799 0.09064 0.09204 0.10662 Eigenvalues --- 0.12821 0.13592 0.14178 0.15107 0.15611 Eigenvalues --- 0.15709 0.15860 0.15887 0.15977 0.16000 Eigenvalues --- 0.16021 0.16043 0.16072 0.16376 0.17735 Eigenvalues --- 0.18276 0.19308 0.19886 0.20676 0.21632 Eigenvalues --- 0.21970 0.22023 0.22320 0.22537 0.22999 Eigenvalues --- 0.23274 0.24083 0.24427 0.24715 0.25011 Eigenvalues --- 0.25111 0.25385 0.25658 0.26792 0.27543 Eigenvalues --- 0.28362 0.29839 0.30176 0.30988 0.32072 Eigenvalues --- 0.32239 0.32875 0.33589 0.34376 0.34550 Eigenvalues --- 0.34580 0.34733 0.34824 0.35063 0.35424 Eigenvalues --- 0.35496 0.35521 0.35578 0.35645 0.35702 Eigenvalues --- 0.35939 0.36062 0.36399 0.36598 0.36796 Eigenvalues --- 0.38195 0.39090 0.39505 0.41055 0.42314 Eigenvalues --- 0.43011 0.43607 0.43967 0.45089 0.45776 Eigenvalues --- 0.46249 0.46871 0.47284 0.47699 0.48157 Eigenvalues --- 0.48496 0.49340 0.50880 0.51154 0.52247 Eigenvalues --- 0.52961 0.53432 0.55272 0.57632 0.60990 Eigenvalues --- 0.65294 0.65777 1.27163 Eigenvalue 1 is 4.79D-08 Eigenvector: D5 D7 D6 D31 D16 1 0.28417 0.28204 0.26056 0.19536 0.18867 D15 D67 D19 D18 D32 1 0.18774 -0.17347 0.17074 0.16980 0.16455 En-DIIS/RFO-DIIS IScMMF= 0 using points: 70 69 68 67 66 RFO step: Lambda=-3.18736753D-12. DidBck=F Rises=F RFO-DIIS coefs: 0.50331 0.15075 0.15042 -0.00161 0.19713 Iteration 1 RMS(Cart)= 0.00001151 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27539 0.00000 0.00000 0.00000 0.00000 3.27539 R2 3.24657 0.00000 0.00000 0.00000 0.00000 3.24657 R3 2.55986 0.00000 0.00000 0.00000 0.00000 2.55986 R4 2.54146 0.00000 0.00000 0.00000 0.00000 2.54146 R5 2.65406 0.00000 0.00000 0.00000 0.00000 2.65407 R6 1.84110 0.00000 0.00000 0.00000 0.00000 1.84110 R7 2.55558 0.00000 0.00000 0.00000 0.00000 2.55558 R8 2.54013 0.00000 0.00000 0.00000 0.00000 2.54013 R9 2.73568 0.00000 0.00000 0.00000 0.00000 2.73568 R10 2.49454 0.00000 0.00000 0.00000 0.00000 2.49454 R11 2.56897 0.00000 0.00000 0.00000 0.00000 2.56897 R12 2.49730 0.00000 0.00000 0.00000 0.00000 2.49730 R13 2.46222 0.00000 0.00000 0.00000 0.00000 2.46222 R14 2.60716 0.00000 0.00000 0.00000 0.00000 2.60716 R15 2.19181 0.00000 0.00000 0.00000 0.00000 2.19181 R16 2.04249 0.00000 0.00000 0.00000 0.00000 2.04249 R17 2.04181 0.00000 0.00000 0.00000 0.00000 2.04181 R18 2.93579 0.00000 0.00000 0.00000 0.00000 2.93579 R19 2.06050 0.00000 0.00000 0.00000 0.00000 2.06050 R20 2.06040 0.00000 0.00000 0.00000 0.00000 2.06040 R21 2.95522 0.00000 0.00000 0.00000 0.00000 2.95522 R22 2.88413 0.00000 0.00000 0.00000 0.00000 2.88413 R23 2.90171 0.00000 0.00000 0.00000 0.00000 2.90171 R24 2.84683 0.00000 0.00000 0.00000 0.00000 2.84683 R25 2.06379 0.00000 0.00000 0.00000 0.00000 2.06379 R26 2.06364 0.00000 0.00000 0.00000 0.00000 2.06364 R27 2.06424 0.00000 0.00000 0.00000 0.00000 2.06424 R28 2.06410 0.00000 0.00000 0.00000 0.00000 2.06410 R29 2.58135 0.00000 0.00000 0.00000 0.00000 2.58135 R30 2.04049 0.00000 0.00000 0.00000 0.00000 2.04049 R31 2.78674 0.00000 0.00000 0.00000 0.00000 2.78674 R32 2.71258 0.00000 0.00000 0.00000 0.00000 2.71259 R33 2.64609 0.00000 0.00000 0.00000 0.00000 2.64609 R34 2.64535 0.00000 0.00000 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0.00000 1.86063 A3 1.91280 0.00000 0.00000 0.00000 0.00000 1.91279 A4 2.11298 0.00000 0.00000 0.00000 0.00000 2.11298 A5 2.25553 0.00000 0.00000 0.00000 0.00000 2.25553 A6 1.78838 0.00000 0.00000 0.00000 0.00000 1.78837 A7 1.78572 0.00000 0.00000 0.00000 0.00000 1.78572 A8 1.95767 0.00000 0.00000 0.00000 0.00000 1.95767 A9 2.00894 0.00000 0.00000 0.00000 0.00000 2.00894 A10 2.12277 0.00000 0.00000 0.00000 0.00000 2.12277 A11 2.15146 0.00000 0.00000 0.00000 0.00000 2.15146 A12 1.92894 0.00000 0.00000 0.00000 0.00000 1.92894 A13 2.14437 0.00000 0.00000 0.00000 0.00000 2.14437 A14 2.20985 0.00000 0.00000 0.00000 0.00000 2.20985 A15 1.95449 0.00000 0.00000 0.00000 0.00000 1.95449 A16 1.90065 0.00000 0.00000 0.00000 0.00000 1.90064 A17 1.86028 0.00000 0.00000 0.00000 0.00000 1.86028 A18 1.93133 0.00000 0.00000 0.00000 0.00000 1.93133 A19 1.91787 0.00000 0.00000 0.00000 0.00000 1.91788 A20 1.89709 0.00000 0.00000 0.00000 0.00000 1.89709 A21 1.91354 0.00000 0.00000 0.00000 0.00000 1.91354 A22 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000055 0.000006 NO RMS Displacement 0.000012 0.000004 NO Predicted change in Energy=-8.017163D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992909 7.927689 6.677247 2 9 0 -2.007019 10.812342 2.835656 3 9 0 2.412040 9.469454 -0.000104 4 8 0 1.072979 8.393424 4.471210 5 7 0 1.117254 11.169690 5.084434 6 7 0 2.151772 10.906539 5.914730 7 7 0 2.699651 12.550850 4.462364 8 7 0 -0.511394 7.358179 6.486224 9 7 0 3.789814 4.281905 11.978584 10 6 0 3.071515 11.759318 5.503166 11 6 0 1.464066 12.145308 4.227284 12 6 0 -0.104886 10.396136 5.145310 13 6 0 -0.064488 9.169018 4.193431 14 6 0 -1.365205 8.319445 4.372161 15 6 0 -1.373776 7.104241 3.433536 16 6 0 -1.499393 7.859306 5.800359 17 6 0 -2.209268 7.235659 8.040539 18 6 0 -0.890952 7.007098 7.765328 19 6 0 2.997865 4.744255 11.268429 20 6 0 0.109683 6.428974 8.681392 21 6 0 -0.108393 6.398451 10.064218 22 6 0 0.832832 5.843613 10.916356 23 6 0 2.017521 5.316180 10.389616 24 6 0 2.251286 5.348930 9.010529 25 6 0 1.300600 5.902598 8.167334 26 6 0 0.062455 9.652381 2.751354 27 6 0 1.187980 9.325456 1.997135 28 6 0 1.313261 9.799686 0.701570 29 6 0 0.352947 10.600280 0.105811 30 6 0 -0.775595 10.932588 0.846866 31 6 0 -0.899267 10.457748 2.141294 32 1 0 4.042594 11.816645 5.974257 33 1 0 0.794594 12.524710 3.468803 34 1 0 0.904670 7.946515 5.320412 35 1 0 -2.219803 8.957040 4.135846 36 1 0 -2.757784 7.022044 8.945758 37 1 0 -1.011569 6.825570 10.485836 38 1 0 0.658249 5.825457 11.985911 39 1 0 3.170004 4.940438 8.605428 40 1 0 1.475417 5.924266 7.098180 41 1 0 1.961290 8.705433 2.430145 42 1 0 0.485454 10.953822 -0.909417 43 1 0 -1.558919 11.555867 0.432557 44 1 0 -0.946212 11.045165 4.900698 45 1 0 -0.210287 10.061437 6.177615 46 1 0 -0.494605 6.482320 3.614664 47 1 0 -2.270386 6.502889 3.599940 48 1 0 -1.365049 7.426649 2.389962 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.904184 0.000000 3 F 8.727973 5.419683 0.000000 4 O 4.649188 4.244125 4.789945 0.000000 5 N 5.471843 3.865977 5.515414 2.843529 0.000000 6 N 5.993557 5.175434 6.092472 3.092458 1.352357 7 N 7.660585 5.274594 5.430593 4.464340 2.190561 8 N 2.553183 5.243547 7.421348 2.764463 4.375514 9 N 9.348864 12.642904 13.126229 8.980336 10.105121 10 C 7.268912 5.814111 5.997029 4.048249 2.083779 11 C 6.607212 3.970121 5.092117 3.780091 1.344178 12 C 4.096430 3.020901 5.802494 2.419222 1.447659 13 C 4.035578 2.884007 4.879465 1.404471 2.488592 14 C 2.848914 2.997884 5.891248 2.441317 3.846275 15 C 3.717704 3.808998 5.631741 2.953874 5.045648 16 C 1.733262 4.215159 7.178945 2.944320 4.279957 17 C 1.718012 6.318573 9.539301 4.985346 5.939773 18 C 2.539612 6.326701 8.790613 4.078007 5.342964 19 C 8.191616 11.531791 12.233174 7.951340 9.113985 20 C 3.986078 7.607034 9.482286 4.744748 6.035537 21 C 4.704314 8.679822 10.820084 6.054527 7.004655 22 C 6.078628 9.902057 11.610759 6.935353 7.903121 23 C 6.760627 10.171875 11.196054 6.737145 7.951039 24 C 6.292518 9.279606 9.909393 5.591311 7.112067 25 C 4.975497 7.966977 8.981359 4.462887 6.105748 26 C 5.265210 2.373887 3.622780 2.358821 2.976254 27 C 6.429388 3.622426 2.346918 2.646310 3.596889 28 C 7.599749 4.074808 1.344884 4.030570 4.596174 29 C 7.843549 3.614757 2.351563 4.944226 5.069031 30 C 6.923817 2.342254 3.608203 4.795879 4.647158 31 C 5.599946 1.354619 4.065349 3.685064 3.638033 32 H 8.069478 6.888923 6.622764 4.774537 3.125372 33 H 6.765493 3.343968 4.897350 4.260263 2.133178 34 H 4.127042 4.781726 5.735799 0.974269 3.238787 35 H 2.848855 2.275504 6.230780 3.357461 4.114801 36 H 2.453899 7.229340 10.618161 6.047893 6.865035 37 H 4.432350 8.683923 11.343111 6.555855 7.251098 38 H 6.777333 10.756386 12.649864 7.952181 8.740818 39 H 7.114987 9.724767 9.754059 5.780344 7.444109 40 H 4.914959 7.361369 7.989447 3.627626 5.630091 41 H 6.571670 4.511206 2.587086 2.247753 3.718899 42 H 8.877723 4.500891 2.596523 5.987652 6.030921 43 H 7.363162 2.555095 4.506531 5.765298 5.380612 44 H 4.130829 2.333220 6.146428 3.360555 2.075369 45 H 3.541962 3.867919 6.737303 2.709402 2.045882 46 H 4.208328 4.652241 5.517074 2.615972 5.170082 47 H 3.467263 4.384618 6.609534 3.938442 5.954734 48 H 4.613218 3.474720 4.914454 3.348168 5.237591 6 7 8 9 10 6 N 0.000000 7 N 2.261260 0.000000 8 N 4.473245 6.432002 0.000000 9 N 9.129035 11.227532 7.624295 0.000000 10 C 1.320054 1.359439 5.759658 9.917595 0.000000 11 C 2.203398 1.321513 5.649943 11.283832 2.088242 12 C 2.438242 3.602032 3.345517 9.962236 3.475032 13 C 3.300555 4.376024 2.955633 9.967353 4.273122 14 C 4.630519 5.868218 2.474326 10.036614 5.726813 15 C 5.748329 6.878724 3.182310 10.375263 6.761192 16 C 4.757071 6.436831 1.302951 8.885042 6.015947 17 C 6.083839 8.071684 2.305142 7.760274 7.401920 18 C 5.280959 7.384795 1.379648 6.862054 6.588029 19 C 8.206809 10.361197 6.482051 1.159858 9.080462 20 C 5.645630 7.873088 2.463315 5.387462 6.876492 21 C 6.530655 8.781680 3.726329 4.831210 7.723594 22 C 7.238031 9.493475 4.871029 3.508704 8.325256 23 C 7.162035 9.377531 5.079532 2.595297 8.154896 24 C 6.362459 8.529624 4.247540 3.509268 7.353056 25 C 5.553211 7.738437 2.868479 4.832024 6.673463 26 C 3.993133 4.275919 4.420624 11.308271 4.589781 27 C 4.333159 4.331936 5.187482 11.481997 4.665151 28 C 5.394929 4.861538 6.538543 12.796494 5.476032 29 C 6.088770 5.318957 7.208882 13.881522 6.153489 30 C 5.852641 5.269529 6.681958 13.747352 6.096299 31 C 4.873302 4.766618 5.351279 12.526004 5.363149 32 H 2.099296 2.151365 6.393656 9.637850 1.080837 33 H 3.231558 2.148741 6.124008 12.220128 3.147828 34 H 3.266531 5.015786 1.926264 8.129248 4.389315 35 H 5.106432 6.101075 3.316518 10.930733 6.141691 36 H 6.955586 8.969511 3.347919 7.718642 8.262804 37 H 6.896089 9.101330 4.065801 5.634874 8.114213 38 H 8.056503 10.295727 5.827852 3.491320 9.113756 39 H 6.623519 8.677821 4.887657 3.492279 7.492052 40 H 5.165371 7.235876 2.525473 5.645540 6.256151 41 H 4.125953 4.411613 4.937716 10.681002 4.472390 42 H 7.024802 6.025711 8.283590 14.884013 6.961160 43 H 6.651698 5.946827 7.440751 14.657088 6.869744 44 H 3.262666 3.968821 4.036933 10.875114 4.124938 45 H 2.522425 4.196070 2.737427 9.113454 3.756049 46 H 5.645116 6.910060 3.002211 9.651592 6.643068 47 H 6.656266 7.875461 3.486576 10.576411 7.732284 48 H 6.074673 6.861055 4.184827 11.331535 6.938815 11 12 13 14 15 11 C 0.000000 12 C 2.522694 0.000000 13 C 3.346032 1.553553 0.000000 14 C 4.760567 2.549277 1.563837 0.000000 15 C 5.839156 3.921330 2.560269 1.535517 0.000000 16 C 5.443020 2.968038 2.521213 1.506480 2.487520 17 C 7.220731 4.774871 4.810218 3.917146 4.683994 18 C 6.668214 4.355224 4.256218 3.668889 4.359699 19 C 10.329853 8.891761 8.888877 8.909370 9.277194 20 C 7.372239 5.318674 5.261176 4.931394 5.495146 21 C 8.340791 6.338545 6.491850 6.137532 6.787141 22 C 9.211596 7.410112 7.553888 7.334003 7.902589 23 C 9.215077 7.603507 7.587611 7.528094 7.942614 24 C 8.348048 6.779805 6.569651 6.589190 6.879320 25 C 7.383912 5.594632 5.322111 5.229818 5.568220 26 C 3.218318 2.512409 1.526217 2.538099 3.003522 27 C 3.605739 3.567753 2.533152 3.629265 3.682341 28 C 4.237374 4.702523 3.806445 4.778968 4.685000 29 C 4.539630 5.064370 4.351023 5.133810 5.126169 30 C 4.232493 4.383407 3.849071 4.427626 4.658854 31 C 3.575549 3.107885 2.562995 3.125093 3.625059 32 H 3.131891 4.461680 5.200903 6.636371 7.615713 33 H 1.080477 2.854919 3.538895 4.813008 5.838198 34 H 4.374668 2.655279 1.924543 2.488089 3.075880 35 H 4.872813 2.750071 2.166480 1.092112 2.154499 36 H 8.144682 5.732868 5.869238 4.953818 5.683910 37 H 8.578919 6.487853 6.781082 6.303470 7.067092 38 H 10.039231 8.262403 8.510258 8.263385 8.882992 39 H 8.601658 7.243063 6.914372 7.064443 7.216401 40 H 6.851535 5.129199 4.619230 4.608383 4.789557 41 H 3.912759 3.807845 2.725410 3.871173 3.833180 42 H 5.363116 6.108947 5.433877 6.185463 6.094034 43 H 4.887313 5.066481 4.698356 5.102199 5.371883 44 H 2.733723 1.090369 2.190341 2.807928 4.226850 45 H 3.309043 1.090315 2.180518 2.761890 4.198653 46 H 6.023382 4.220512 2.781783 2.169510 1.092032 47 H 6.795336 4.715394 3.510906 2.171533 1.092349 48 H 5.800464 4.242382 2.824855 2.173982 1.092277 16 17 18 19 20 16 C 0.000000 17 C 2.431310 0.000000 18 C 2.226558 1.365993 0.000000 19 C 7.734899 6.613667 5.702199 0.000000 20 C 3.596572 2.537511 1.474677 4.227604 0.000000 21 C 4.716935 3.034776 2.503547 3.719587 1.400248 22 C 5.972916 4.411631 3.775462 2.453550 2.420880 23 C 6.316444 5.202721 4.266768 1.435439 2.792165 24 C 5.538481 4.939349 3.764799 2.453798 2.421010 25 C 4.155868 3.756634 2.486852 3.720115 1.399861 26 C 3.866641 6.243136 5.748603 10.258991 6.749662 27 C 4.882221 7.240944 6.555058 10.498570 7.364212 28 C 6.137894 8.534806 7.909095 11.834432 8.745734 29 C 6.585741 8.991415 8.551400 12.879933 9.539369 30 C 5.874184 8.214112 7.955369 12.694229 9.079981 31 C 4.527781 6.848288 6.598243 11.451473 7.747379 32 H 6.812077 8.021268 7.118958 8.895978 7.198846 33 H 5.697765 7.609074 7.193416 11.234947 8.049732 34 H 2.453054 4.195357 3.175591 7.072118 3.772416 35 H 2.120050 4.267305 4.329117 9.790064 5.699088 36 H 3.489712 1.079779 2.208778 6.611400 2.940065 37 H 4.822891 2.753567 2.729225 4.584744 2.161136 38 H 6.859520 5.077133 4.648615 2.675366 3.403675 39 H 6.179925 5.875688 4.633381 2.675761 3.403980 40 H 3.778652 4.023020 2.686506 4.593610 2.150935 41 H 4.904141 7.143551 6.283614 9.740673 6.905709 42 H 7.650931 10.059224 9.629243 13.898593 10.611271 43 H 6.517776 8.773172 8.654884 13.585966 9.854570 44 H 3.356352 5.095709 4.951277 9.788014 6.059520 45 H 2.579438 3.930831 3.509006 8.030009 4.423355 46 H 2.771814 4.805826 4.202439 8.590596 5.102915 47 H 2.697432 4.501068 4.416732 9.468527 5.611715 48 H 3.440355 5.716486 5.412518 10.249753 6.538523 21 22 23 24 25 21 C 0.000000 22 C 1.385601 0.000000 23 C 2.407635 1.399689 0.000000 24 C 2.789236 2.426706 1.399143 0.000000 25 C 2.414394 2.789159 2.407571 1.386120 0.000000 26 C 8.005949 9.042536 8.998220 7.904931 6.702739 27 C 8.679042 9.581329 9.337889 8.132101 7.056911 28 C 10.062240 10.964633 10.698413 9.472482 8.421703 29 C 10.818414 11.820493 11.681146 10.510679 9.378402 30 C 10.293840 11.396462 11.419703 10.343338 9.121439 31 C 8.937342 10.064398 10.147817 9.122082 7.867780 32 H 7.957092 8.390711 8.114947 7.366076 6.877796 33 H 9.046874 10.005226 10.067577 9.182836 8.135392 34 H 5.091807 5.978457 5.818413 4.709330 3.526943 35 H 6.793380 8.061471 8.385727 7.534694 6.162446 36 H 2.942633 4.261981 5.272403 5.281504 4.281306 37 H 1.084398 2.133401 3.385691 3.873399 3.401978 38 H 2.146851 1.083862 2.157578 3.408482 3.872996 39 H 3.873210 3.408591 2.157018 1.083982 2.147638 40 H 3.395686 3.872711 3.390752 2.142443 1.083568 41 H 8.239225 9.026584 8.651208 7.392677 6.419326 42 H 11.896417 12.887351 12.720000 11.529887 10.419537 43 H 11.021427 12.176222 12.282819 11.252792 9.998154 44 H 6.996844 8.149189 8.469546 7.717629 6.493464 45 H 5.341679 6.429137 6.724697 6.024322 4.851567 46 H 6.461651 7.448808 7.319196 6.159533 4.928046 47 H 6.817038 7.974620 8.117520 7.145041 5.828669 48 H 7.844143 8.946289 8.938139 7.824749 6.542663 26 27 28 29 30 26 C 0.000000 27 C 1.393748 0.000000 28 C 2.405791 1.385308 0.000000 29 C 2.825208 2.428902 1.384949 0.000000 30 C 2.443017 2.785968 2.380734 1.390395 0.000000 31 C 1.394882 2.378963 2.720502 2.394065 1.384310 32 H 5.559915 5.492935 6.270455 7.037876 7.091307 33 H 3.049760 3.543414 3.918207 3.899770 3.445998 34 H 3.196773 3.609143 4.993485 5.876983 5.634939 35 H 2.758445 4.040149 4.998685 5.055736 4.099503 36 H 7.296784 8.316136 9.604964 10.031206 9.209424 37 H 8.304613 9.118415 10.487233 11.129028 10.480126 38 H 10.013858 10.597464 11.981648 12.807378 12.337627 39 H 8.132001 8.174737 9.462069 10.593069 10.567350 40 H 5.898321 6.137701 7.480762 8.486358 8.320413 41 H 2.146034 1.081634 2.145996 3.402901 3.867496 42 H 3.908187 3.404874 2.147690 1.083161 2.162227 43 H 3.410122 3.868862 3.377271 2.162207 1.083386 44 H 2.752623 3.992850 4.928399 4.987653 4.058983 45 H 3.461355 4.469142 5.690060 6.121633 5.430964 46 H 3.332403 3.678439 4.770683 5.476129 5.248290 47 H 4.010180 4.743012 5.666741 5.989944 5.425500 48 H 2.668754 3.205891 3.956680 4.270923 3.875591 31 32 33 34 35 31 C 0.000000 32 H 6.400015 0.000000 33 H 2.983920 4.162710 0.000000 34 H 4.434779 5.025136 4.939680 0.000000 35 H 2.823859 7.125638 4.718030 3.490943 0.000000 36 H 7.845946 8.835336 8.537901 5.235585 5.212378 37 H 9.101467 8.414853 9.218523 5.622286 6.806274 38 H 10.990926 9.137183 10.836960 6.999178 8.928242 39 H 9.422563 7.413953 9.463015 4.995955 8.072191 40 H 7.124766 6.524855 7.563184 2.752399 5.623859 41 H 3.367020 5.154823 4.126362 3.169550 4.522639 42 H 3.386795 7.796324 4.661767 6.930397 6.063022 43 H 2.135601 7.883869 3.961878 6.556510 4.572201 44 H 2.821626 5.160998 2.696253 3.633670 2.562674 45 H 4.113835 4.605335 3.796730 2.539847 3.070288 46 H 4.258943 7.389782 6.180112 2.647907 3.061401 47 H 4.432666 8.586449 6.758227 3.889095 2.512491 48 H 3.076743 7.833379 5.640760 3.742915 2.474027 36 37 38 39 40 36 H 0.000000 37 H 2.336602 0.000000 38 H 4.726905 2.457385 0.000000 39 H 6.291866 4.957339 4.303469 0.000000 40 H 4.747488 4.298099 4.956556 2.472112 0.000000 41 H 8.219287 8.790105 10.065031 7.332823 5.455412 42 H 11.095132 12.212098 13.878742 11.571511 9.507790 43 H 9.719436 11.124016 13.085619 11.529199 9.238650 44 H 5.985800 7.000216 8.945384 8.242327 6.075921 45 H 4.836348 5.447353 7.241145 6.598884 4.561274 46 H 5.816687 6.899136 8.475749 6.380790 4.040705 47 H 5.393038 7.007447 8.908442 7.556058 5.157861 48 H 6.714304 8.125849 9.936790 8.085788 5.700238 41 42 43 44 45 41 H 0.000000 42 H 4.287892 0.000000 43 H 4.950474 2.518494 0.000000 44 H 4.475662 5.984601 4.538779 0.000000 45 H 4.538505 7.176798 6.087514 1.771955 0.000000 46 H 3.518059 6.436005 6.082718 4.762079 4.411308 47 H 4.911894 6.909397 6.005921 4.906902 4.853008 48 H 3.563906 5.172157 4.573780 4.424124 4.756248 46 47 48 46 H 0.000000 47 H 1.775962 0.000000 48 H 1.774634 1.771162 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2319118 0.0729733 0.0655470 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.4773822980 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4349260662 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-13308.chk" B after Tr= -0.000017 0.000003 -0.000001 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 9.21D-15 for 3659. Iteration 1 A*A^-1 deviation from orthogonality is 3.34D-15 for 3673 3512. Iteration 1 A^-1*A deviation from unit magnitude is 9.44D-15 for 3659. Iteration 1 A^-1*A deviation from orthogonality is 2.88D-15 for 2802 2683. Error on total polarization charges = 0.01037 SCF Done: E(RwB97XD) = -1794.99735037 A.U. after 3 cycles NFock= 3 Conv=0.56D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000125 0.000001998 0.000001309 2 9 0.000000298 0.000001741 0.000001209 3 9 -0.000001674 -0.000000587 -0.000000626 4 8 -0.000000887 -0.000000457 -0.000000043 5 7 0.000001796 -0.000000483 -0.000000518 6 7 0.000001552 -0.000000981 -0.000000316 7 7 0.000002424 -0.000001940 -0.000000913 8 7 0.000000259 0.000000619 0.000000061 9 7 0.000000012 -0.000003332 -0.000001587 10 6 0.000002195 -0.000001717 0.000000103 11 6 0.000001420 0.000000183 0.000000185 12 6 0.000000764 0.000000591 0.000000606 13 6 0.000000206 -0.000000002 0.000000120 14 6 -0.000000964 0.000000931 0.000000649 15 6 -0.000001447 0.000001282 0.000000396 16 6 -0.000000316 0.000001279 0.000000488 17 6 0.000000176 0.000000990 0.000000727 18 6 -0.000000458 0.000000547 0.000000469 19 6 -0.000000376 -0.000001870 -0.000002593 20 6 -0.000000072 -0.000000373 -0.000000010 21 6 0.000000455 -0.000000094 0.000000168 22 6 0.000000744 -0.000001380 -0.000000475 23 6 -0.000000247 -0.000001891 -0.000000753 24 6 -0.000000220 -0.000001902 -0.000000971 25 6 -0.000000509 -0.000001257 -0.000000875 26 6 -0.000000563 0.000000762 0.000000374 27 6 -0.000000924 0.000000101 -0.000000324 28 6 -0.000000789 0.000000030 -0.000000417 29 6 -0.000001016 0.000000668 0.000000569 30 6 -0.000000362 0.000001492 0.000000569 31 6 0.000000277 0.000001182 0.000000865 32 1 0.000002283 -0.000002487 -0.000000993 33 1 0.000001583 -0.000000137 0.000000445 34 1 -0.000000259 -0.000000194 -0.000000435 35 1 -0.000000162 0.000001798 0.000001053 36 1 0.000000467 0.000001421 0.000000999 37 1 0.000000861 0.000000199 0.000000192 38 1 0.000000808 -0.000001104 -0.000000611 39 1 -0.000001108 -0.000002208 -0.000001678 40 1 -0.000000982 -0.000000885 -0.000000877 41 1 -0.000001070 -0.000000638 -0.000000710 42 1 -0.000001010 0.000000773 0.000000220 43 1 -0.000000038 0.000001862 0.000001115 44 1 0.000001494 0.000000811 0.000001186 45 1 0.000001296 0.000000190 0.000000344 46 1 -0.000002103 0.000000827 -0.000000009 47 1 -0.000001975 0.000002000 0.000000804 48 1 -0.000001963 0.000001644 0.000000506 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003332 RMS 0.000001103 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000000669 RMS 0.000000144 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 43 42 45 44 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 DE= 5.96D-11 DEPred=-8.02D-12 R=-7.43D+00 Trust test=-7.43D+00 RLast= 5.82D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 -1 -1 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 ITU= 0 -1 0 1 -1 0 0 0 0 0 -1 0 0 -1 -1 0 -1 -1 0 -1 ITU= -1 0 0 -1 0 -1 0 0 0 -1 0 0 0 -1 0 0 0 0 0 0 ITU= -1 0 1 -1 1 1 1 0 -1 0 0 Eigenvalues --- 0.00000 0.00164 0.00253 0.00401 0.00480 Eigenvalues --- 0.00700 0.00770 0.01146 0.01242 0.01450 Eigenvalues --- 0.01675 0.01822 0.01878 0.01931 0.02031 Eigenvalues --- 0.02054 0.02123 0.02153 0.02162 0.02179 Eigenvalues --- 0.02212 0.02218 0.02222 0.02234 0.02245 Eigenvalues --- 0.02262 0.02313 0.02390 0.02425 0.02520 Eigenvalues --- 0.02636 0.03199 0.03575 0.03885 0.04037 Eigenvalues --- 0.04622 0.05007 0.05444 0.05485 0.05544 Eigenvalues --- 0.05694 0.06171 0.06266 0.06685 0.07137 Eigenvalues --- 0.07596 0.08503 0.08756 0.09318 0.12153 Eigenvalues --- 0.12907 0.13915 0.14180 0.14736 0.15417 Eigenvalues --- 0.15625 0.15865 0.15955 0.15988 0.15999 Eigenvalues --- 0.16029 0.16064 0.16088 0.16265 0.18714 Eigenvalues --- 0.18850 0.20277 0.20736 0.21696 0.21776 Eigenvalues --- 0.21939 0.22113 0.22405 0.22607 0.23208 Eigenvalues --- 0.23348 0.24057 0.24252 0.24728 0.24982 Eigenvalues --- 0.25176 0.25511 0.25670 0.26903 0.27763 Eigenvalues --- 0.28717 0.29820 0.30346 0.31237 0.31846 Eigenvalues --- 0.33015 0.33290 0.34085 0.34446 0.34534 Eigenvalues --- 0.34793 0.34831 0.34911 0.35339 0.35454 Eigenvalues --- 0.35513 0.35529 0.35601 0.35628 0.35845 Eigenvalues --- 0.35987 0.36300 0.36503 0.36761 0.37474 Eigenvalues --- 0.38741 0.39332 0.40702 0.41771 0.42670 Eigenvalues --- 0.43366 0.43517 0.43780 0.45373 0.45820 Eigenvalues --- 0.46157 0.47047 0.47278 0.47636 0.48270 Eigenvalues --- 0.49091 0.49774 0.50234 0.51143 0.52277 Eigenvalues --- 0.53017 0.53573 0.55167 0.57019 0.60214 Eigenvalues --- 0.63654 0.64829 1.28497 Eigenvalue 1 is 3.65D-07 Eigenvector: D31 D30 D32 D34 D62 1 0.26702 0.22523 0.22010 0.20408 0.16972 D61 D59 D58 D60 D33 1 0.16919 0.16823 0.16770 0.16361 0.16229 En-DIIS/RFO-DIIS IScMMF= 0 using points: 71 70 69 68 67 RFO step: Lambda=-1.39532265D-11. DidBck=T Rises=F RFO-DIIS coefs: 0.12103 0.30993 0.09226 0.31462 0.16216 Iteration 1 RMS(Cart)= 0.00001462 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27539 0.00000 0.00000 0.00000 0.00000 3.27539 R2 3.24657 0.00000 0.00000 0.00000 0.00000 3.24657 R3 2.55986 0.00000 0.00000 0.00000 0.00000 2.55986 R4 2.54146 0.00000 0.00000 0.00000 0.00000 2.54146 R5 2.65407 0.00000 0.00000 0.00000 0.00000 2.65406 R6 1.84110 0.00000 0.00000 0.00000 0.00000 1.84110 R7 2.55558 0.00000 0.00000 0.00000 0.00000 2.55558 R8 2.54013 0.00000 0.00000 0.00000 0.00000 2.54013 R9 2.73568 0.00000 0.00000 0.00000 0.00000 2.73568 R10 2.49454 0.00000 0.00000 0.00000 0.00000 2.49454 R11 2.56897 0.00000 0.00000 0.00000 0.00000 2.56897 R12 2.49730 0.00000 0.00000 0.00000 0.00000 2.49730 R13 2.46222 0.00000 0.00000 0.00000 0.00000 2.46222 R14 2.60716 0.00000 0.00000 0.00000 0.00000 2.60716 R15 2.19181 0.00000 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0.00001 3.10872 D107 -3.13280 0.00000 0.00000 0.00000 0.00000 -3.13279 D108 -0.00194 0.00000 0.00000 0.00000 0.00000 -0.00193 D109 3.13917 0.00000 0.00000 0.00000 0.00000 3.13917 D110 -0.00043 0.00000 0.00000 0.00000 0.00000 -0.00043 D111 0.00235 0.00000 0.00000 0.00000 0.00000 0.00235 D112 -3.13725 0.00000 0.00000 0.00000 0.00000 -3.13725 D113 -3.14042 0.00000 0.00000 0.00000 0.00000 -3.14042 D114 0.00062 0.00000 0.00000 0.00000 0.00000 0.00063 D115 -0.00083 0.00000 0.00000 0.00000 0.00000 -0.00083 D116 3.14022 0.00000 0.00000 0.00000 0.00000 3.14022 D117 0.00069 0.00000 0.00000 0.00000 0.00000 0.00069 D118 3.14116 0.00000 0.00000 0.00000 0.00000 3.14116 D119 -3.14035 0.00000 0.00000 0.00000 0.00000 -3.14036 D120 0.00012 0.00000 0.00000 0.00000 0.00000 0.00011 D121 3.13176 0.00000 0.00000 0.00000 0.00000 3.13176 D122 0.00071 0.00000 0.00000 0.00000 0.00000 0.00071 D123 -0.00873 0.00000 0.00000 0.00000 0.00000 -0.00874 D124 -3.13978 0.00000 0.00000 0.00000 0.00000 -3.13978 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000061 0.000006 NO RMS Displacement 0.000015 0.000004 NO Predicted change in Energy=-2.703922D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992901 7.927676 6.677239 2 9 0 -2.007017 10.812350 2.835663 3 9 0 2.412020 9.469443 -0.000122 4 8 0 1.072989 8.393432 4.471207 5 7 0 1.117257 11.169701 5.084435 6 7 0 2.151773 10.906561 5.914738 7 7 0 2.699653 12.550861 4.462359 8 7 0 -0.511378 7.358190 6.486227 9 7 0 3.789782 4.281873 11.978604 10 6 0 3.071514 11.759339 5.503170 11 6 0 1.464070 12.145315 4.227279 12 6 0 -0.104878 10.396141 5.145313 13 6 0 -0.064479 9.169024 4.193431 14 6 0 -1.365195 8.319449 4.372162 15 6 0 -1.373769 7.104247 3.433533 16 6 0 -1.499380 7.859306 5.800358 17 6 0 -2.209261 7.235649 8.040533 18 6 0 -0.890943 7.007099 7.765327 19 6 0 2.997846 4.744232 11.268440 20 6 0 0.109689 6.428975 8.681395 21 6 0 -0.108391 6.398455 10.064221 22 6 0 0.832826 5.843609 10.916361 23 6 0 2.017513 5.316166 10.389624 24 6 0 2.251285 5.348918 9.010539 25 6 0 1.300606 5.902594 8.167341 26 6 0 0.062457 9.652389 2.751354 27 6 0 1.187977 9.325460 1.997129 28 6 0 1.313248 9.799679 0.701558 29 6 0 0.352928 10.600267 0.105801 30 6 0 -0.775609 10.932580 0.846861 31 6 0 -0.899269 10.457751 2.141295 32 1 0 4.042590 11.816675 5.974268 33 1 0 0.794598 12.524705 3.468793 34 1 0 0.904684 7.946523 5.320409 35 1 0 -2.219793 8.957046 4.135851 36 1 0 -2.757779 7.022029 8.945749 37 1 0 -1.011565 6.825584 10.485834 38 1 0 0.658237 5.825453 11.985915 39 1 0 3.170002 4.940421 8.605440 40 1 0 1.475427 5.924265 7.098187 41 1 0 1.961290 8.705439 2.430134 42 1 0 0.485426 10.953799 -0.909432 43 1 0 -1.558937 11.555854 0.432552 44 1 0 -0.946209 11.045166 4.900710 45 1 0 -0.210273 10.061435 6.177617 46 1 0 -0.494599 6.482326 3.614658 47 1 0 -2.270380 6.502896 3.599939 48 1 0 -1.365046 7.426661 2.389961 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.904184 0.000000 3 F 8.727965 5.419683 0.000000 4 O 4.649190 4.244126 4.789946 0.000000 5 N 5.471851 3.865975 5.515434 2.843533 0.000000 6 N 5.993566 5.175434 6.092505 3.092471 1.352357 7 N 7.660594 5.274590 5.430617 4.464340 2.190561 8 N 2.553185 5.243546 7.421346 2.764462 4.375511 9 N 9.348857 12.642918 13.126271 8.980362 10.105154 10 C 7.268921 5.814109 5.997065 4.048257 2.083778 11 C 6.607221 3.970117 5.092133 3.780089 1.344178 12 C 4.096436 3.020902 5.802504 2.419221 1.447659 13 C 4.035579 2.884009 4.879466 1.404470 2.488594 14 C 2.848910 2.997886 5.891240 2.441316 3.846277 15 C 3.717694 3.809000 5.631726 2.953877 5.045653 16 C 1.733262 4.215161 7.178939 2.944319 4.279960 17 C 1.718011 6.318573 9.539298 4.985350 5.939782 18 C 2.539611 6.326701 8.790615 4.078011 5.342968 19 C 8.191610 11.531801 12.233205 7.951359 9.114010 20 C 3.986077 7.607037 9.482295 4.744758 6.035545 21 C 4.704312 8.679821 10.820094 6.054535 7.004661 22 C 6.078625 9.902060 11.610777 6.935365 7.903134 23 C 6.760623 10.171883 11.196079 6.737162 7.951061 24 C 6.292516 9.279618 9.909418 5.591331 7.112091 25 C 4.975496 7.966986 8.981376 4.462902 6.105764 26 C 5.265208 2.373887 3.622780 2.358822 2.976257 27 C 6.429384 3.622426 2.346918 2.646311 3.596900 28 C 7.599742 4.074809 1.344884 4.030572 4.596192 29 C 7.843539 3.614756 2.351562 4.944227 5.069048 30 C 6.923809 2.342254 3.608203 4.795880 4.647171 31 C 5.599943 1.354619 4.065348 3.685064 3.638038 32 H 8.069486 6.888923 6.622808 4.774549 3.125372 33 H 6.765497 3.343959 4.897352 4.260253 2.133177 34 H 4.127046 4.781729 5.735800 0.974268 3.238788 35 H 2.848851 2.275503 6.230771 3.357459 4.114798 36 H 2.453898 7.229338 10.618158 6.047897 6.865045 37 H 4.432347 8.683914 11.343113 6.555857 7.251094 38 H 6.777329 10.756386 12.649882 7.952193 8.740831 39 H 7.114985 9.724782 9.754090 5.780366 7.444136 40 H 4.914957 7.361380 7.989461 3.627640 5.630106 41 H 6.571668 4.511207 2.587085 2.247755 3.718910 42 H 8.877711 4.500890 2.596521 5.987652 6.030942 43 H 7.363154 2.555096 4.506531 5.765299 5.380626 44 H 4.130829 2.333225 6.146443 3.360555 2.075369 45 H 3.541972 3.867922 6.737309 2.709397 2.045883 46 H 4.208319 4.652241 5.517058 2.615976 5.170088 47 H 3.467248 4.384618 6.609517 3.938445 5.954737 48 H 4.613207 3.474719 4.914437 3.348171 5.237593 6 7 8 9 10 6 N 0.000000 7 N 2.261261 0.000000 8 N 4.473244 6.431997 0.000000 9 N 9.129076 11.227577 7.624297 0.000000 10 C 1.320054 1.359439 5.759655 9.917643 0.000000 11 C 2.203398 1.321513 5.649938 11.283868 2.088242 12 C 2.438240 3.602033 3.345510 9.962254 3.475031 13 C 3.300562 4.376022 2.955631 9.967371 4.273126 14 C 4.630524 5.868217 2.474327 10.036621 5.726816 15 C 5.748341 6.878725 3.182318 10.375273 6.761200 16 C 4.757075 6.436832 1.302952 8.885043 6.015950 17 C 6.083849 8.071694 2.305144 7.760265 7.401930 18 C 5.280966 7.384800 1.379649 6.862051 6.588035 19 C 8.206842 10.361231 6.482051 1.159858 9.080500 20 C 5.645642 7.873097 2.463316 5.387459 6.876504 21 C 6.530664 8.781689 3.726329 4.831205 7.723604 22 C 7.238048 9.493493 4.871030 3.508698 8.325276 23 C 7.162063 9.377558 5.079533 2.595295 8.154927 24 C 6.362490 8.529651 4.247544 3.509269 7.353089 25 C 5.553233 7.738455 2.868482 4.832024 6.673484 26 C 3.993142 4.275918 4.420623 11.308294 4.589788 27 C 4.333180 4.331943 5.187482 11.482030 4.665170 28 C 5.394957 4.861557 6.538542 12.796530 5.476061 29 C 6.088794 5.318978 7.208878 13.881553 6.153516 30 C 5.852659 5.269544 6.681955 13.747377 6.096318 31 C 4.873311 4.766622 5.351277 12.526025 5.363157 32 H 2.099295 2.151366 6.393654 9.637905 1.080837 33 H 3.231557 2.148742 6.123999 12.220159 3.147829 34 H 3.266540 5.015784 1.926266 8.129268 4.389319 35 H 5.106431 6.101070 3.316518 10.930737 6.141689 36 H 6.955596 8.969523 3.347920 7.718628 8.262816 37 H 6.896086 9.101329 4.065798 5.634870 8.114211 38 H 8.056519 10.295746 5.827851 3.491313 9.113775 39 H 6.623556 8.677853 4.887660 3.492284 7.492090 40 H 5.165392 7.235889 2.525477 5.645543 6.256170 41 H 4.125977 4.411620 4.937717 10.681038 4.472411 42 H 7.024830 6.025740 8.283586 14.884046 6.961193 43 H 6.651715 5.946845 7.440749 14.657111 6.869764 44 H 3.262661 3.968826 4.036922 10.875124 4.124937 45 H 2.522420 4.196072 2.737414 9.113464 3.756047 46 H 5.645131 6.910062 3.002221 9.651606 6.643080 47 H 6.656275 7.875461 3.486585 10.576414 7.732291 48 H 6.074684 6.861053 4.184834 11.331550 6.938822 11 12 13 14 15 11 C 0.000000 12 C 2.522695 0.000000 13 C 3.346030 1.553554 0.000000 14 C 4.760565 2.549277 1.563837 0.000000 15 C 5.839155 3.921332 2.560271 1.535517 0.000000 16 C 5.443021 2.968038 2.521213 1.506479 2.487519 17 C 7.220740 4.774875 4.810221 3.917144 4.683990 18 C 6.668217 4.355223 4.256219 3.668889 4.359702 19 C 10.329881 8.891773 8.888890 8.909374 9.277201 20 C 7.372248 5.318676 5.261181 4.931396 5.495152 21 C 8.340798 6.338545 6.491853 6.137533 6.787145 22 C 9.211611 7.410116 7.553895 7.334005 7.902594 23 C 9.215100 7.603517 7.587622 7.528099 7.942621 24 C 8.348071 6.779817 6.569665 6.589197 6.879330 25 C 7.383927 5.594640 5.322122 5.229825 5.568230 26 C 3.218315 2.512411 1.526217 2.538098 3.003522 27 C 3.605742 3.567758 2.533153 3.629261 3.682335 28 C 4.237388 4.702532 3.806446 4.778962 4.684987 29 C 4.539646 5.064379 4.351023 5.133801 5.126153 30 C 4.232506 4.383416 3.849073 4.427619 4.658841 31 C 3.575552 3.107890 2.562997 3.125090 3.625054 32 H 3.131891 4.461678 5.200909 6.636375 7.615724 33 H 1.080477 2.854919 3.538886 4.812999 5.838187 34 H 4.374665 2.655277 1.924543 2.488092 3.075887 35 H 4.872808 2.750068 2.166478 1.092112 2.154500 36 H 8.144693 5.732873 5.869240 4.953816 5.683905 37 H 8.578917 6.487844 6.781079 6.303466 7.067093 38 H 10.039246 8.262406 8.510264 8.263385 8.882995 39 H 8.601685 7.243078 6.914388 7.064452 7.216413 40 H 6.851548 5.129206 4.619240 4.608390 4.789569 41 H 3.912762 3.807849 2.725411 3.871171 3.833177 42 H 5.363138 6.108959 5.433878 6.185453 6.094014 43 H 4.887329 5.066492 4.698358 5.102193 5.371869 44 H 2.733730 1.090369 2.190343 2.807926 4.226850 45 H 3.309048 1.090315 2.180515 2.761888 4.198652 46 H 6.023382 4.220513 2.781785 2.169510 1.092032 47 H 6.795334 4.715394 3.510907 2.171532 1.092349 48 H 5.800460 4.242382 2.824856 2.173981 1.092277 16 17 18 19 20 16 C 0.000000 17 C 2.431309 0.000000 18 C 2.226557 1.365993 0.000000 19 C 7.734898 6.613660 5.702196 0.000000 20 C 3.596572 2.537510 1.474677 4.227601 0.000000 21 C 4.716934 3.034775 2.503547 3.719584 1.400249 22 C 5.972915 4.411628 3.775461 2.453548 2.420879 23 C 6.316444 5.202717 4.266767 1.435437 2.792164 24 C 5.538484 4.939345 3.764799 2.453796 2.421010 25 C 4.155870 3.756632 2.486852 3.720113 1.399861 26 C 3.866640 6.243136 5.748604 10.259008 6.749668 27 C 4.882218 7.240944 6.555061 10.498594 7.364221 28 C 6.137889 8.534804 7.909096 11.834458 8.745742 29 C 6.585734 8.991409 8.551398 12.879955 9.539374 30 C 5.874179 8.214108 7.955367 12.694247 9.079985 31 C 4.527779 6.848286 6.598242 11.451487 7.747383 32 H 6.812081 8.021277 7.118964 8.896021 7.198858 33 H 5.697761 7.609079 7.193415 11.234970 8.049736 34 H 2.453056 4.195363 3.175597 7.072133 3.772426 35 H 2.120049 4.267301 4.329115 9.790065 5.699088 36 H 3.489712 1.079779 2.208778 6.611389 2.940063 37 H 4.822887 2.753567 2.729223 4.584743 2.161136 38 H 6.859518 5.077129 4.648614 2.675365 3.403674 39 H 6.179927 5.875684 4.633381 2.675761 3.403979 40 H 3.778654 4.023018 2.686506 4.593609 2.150935 41 H 4.904139 7.143553 6.283619 9.740701 6.905720 42 H 7.650923 10.059217 9.629241 13.898616 10.611276 43 H 6.517771 8.773167 8.654881 13.585982 9.854573 44 H 3.356348 5.095705 4.951270 9.788019 6.059515 45 H 2.579436 3.930836 3.509003 8.030015 4.423352 46 H 2.771813 4.805823 4.202444 8.590606 5.102925 47 H 2.697431 4.501060 4.416733 9.468527 5.611719 48 H 3.440354 5.716480 5.412520 10.249763 6.538530 21 22 23 24 25 21 C 0.000000 22 C 1.385600 0.000000 23 C 2.407634 1.399689 0.000000 24 C 2.789237 2.426706 1.399142 0.000000 25 C 2.414395 2.789159 2.407571 1.386120 0.000000 26 C 8.005953 9.042545 8.998235 7.904949 6.702752 27 C 8.679050 9.581343 9.337909 8.132123 7.056927 28 C 10.062248 10.964648 10.698435 9.472505 8.421719 29 C 10.818418 11.820504 11.681164 10.510698 9.378414 30 C 10.293842 11.396469 11.419718 10.343355 9.121450 31 C 8.937344 10.064405 10.147829 9.122098 7.867791 32 H 7.957102 8.390732 8.114981 7.366112 6.877820 33 H 9.046878 10.005238 10.067594 9.182854 8.135401 34 H 5.091815 5.978469 5.818428 4.709346 3.526957 35 H 6.793377 8.061470 8.385729 7.534700 6.162451 36 H 2.942631 4.261975 5.272396 5.281498 4.281302 37 H 1.084398 2.133403 3.385691 3.873400 3.401978 38 H 2.146849 1.083862 2.157579 3.408482 3.872996 39 H 3.873211 3.408591 2.157019 1.083981 2.147638 40 H 3.395687 3.872711 3.390752 2.142444 1.083569 41 H 8.239237 9.026602 8.651232 7.392702 6.419344 42 H 11.896421 12.887363 12.720018 11.529908 10.419549 43 H 11.021428 12.176228 12.282833 11.252808 9.998164 44 H 6.996836 8.149186 8.469549 7.717636 6.493467 45 H 5.341675 6.429138 6.724701 6.024328 4.851568 46 H 6.461660 7.448818 7.319208 6.159547 4.928060 47 H 6.817040 7.974621 8.117523 7.145048 5.828676 48 H 7.844148 8.946295 8.938149 7.824763 6.542675 26 27 28 29 30 26 C 0.000000 27 C 1.393748 0.000000 28 C 2.405792 1.385309 0.000000 29 C 2.825208 2.428901 1.384948 0.000000 30 C 2.443018 2.785968 2.380735 1.390395 0.000000 31 C 1.394882 2.378962 2.720502 2.394064 1.384310 32 H 5.559924 5.492959 6.270490 7.037909 7.091330 33 H 3.049746 3.543404 3.918208 3.899776 3.446003 34 H 3.196774 3.609143 4.993486 5.876983 5.634940 35 H 2.758441 4.040143 4.998677 5.055726 4.099494 36 H 7.296784 8.316136 9.604962 10.031200 9.209419 37 H 8.304609 9.118415 10.487233 11.129024 10.480119 38 H 10.013866 10.597478 11.981662 12.807388 12.337633 39 H 8.132022 8.174764 9.462096 10.593093 10.567372 40 H 5.898335 6.137716 7.480776 8.486370 8.320424 41 H 2.146034 1.081634 2.145996 3.402900 3.867496 42 H 3.908187 3.404873 2.147690 1.083161 2.162227 43 H 3.410123 3.868862 3.377271 2.162207 1.083386 44 H 2.752629 3.992859 4.928414 4.987669 4.058998 45 H 3.461354 4.469143 5.690066 6.121640 5.430971 46 H 3.332402 3.678434 4.770670 5.476113 5.248278 47 H 4.010179 4.743006 5.666726 5.989925 5.425484 48 H 2.668752 3.205883 3.956663 4.270902 3.875573 31 32 33 34 35 31 C 0.000000 32 H 6.400025 0.000000 33 H 2.983913 4.162711 0.000000 34 H 4.434780 5.025143 4.939671 0.000000 35 H 2.823854 7.125636 4.718020 3.490944 0.000000 36 H 7.845944 8.835347 8.537908 5.235592 5.212374 37 H 9.101460 8.414851 9.218518 5.622289 6.806265 38 H 10.990930 9.137204 10.836971 6.999189 8.928238 39 H 9.422582 7.413996 9.463036 4.995972 8.072198 40 H 7.124778 6.524877 7.563190 2.752412 5.623864 41 H 3.367020 5.154850 4.126352 3.169551 4.522635 42 H 3.386795 7.796364 4.661779 6.930397 6.063011 43 H 2.135602 7.883891 3.961888 6.556511 4.572193 44 H 2.821636 5.160995 2.696262 3.633668 2.562669 45 H 4.113839 4.605330 3.796734 2.539839 3.070285 46 H 4.258938 7.389798 6.180101 2.647915 3.061401 47 H 4.432659 8.586459 6.758216 3.889102 2.512491 48 H 3.076734 7.833391 5.640745 3.742922 2.474025 36 37 38 39 40 36 H 0.000000 37 H 2.336604 0.000000 38 H 4.726899 2.457385 0.000000 39 H 6.291859 4.957340 4.303470 0.000000 40 H 4.747484 4.298099 4.956556 2.472112 0.000000 41 H 8.219289 8.790109 10.065049 7.332853 5.455429 42 H 11.095125 12.212094 13.878753 11.571536 9.507801 43 H 9.719430 11.124008 13.085624 11.529219 9.238661 44 H 5.985797 7.000198 8.945378 8.242337 6.075925 45 H 4.836355 5.447343 7.241145 6.598891 4.561273 46 H 5.816683 6.899141 8.475757 6.380805 4.040719 47 H 5.393027 7.007446 8.908441 7.556065 5.157871 48 H 6.714298 8.125848 9.936794 8.085804 5.700253 41 42 43 44 45 41 H 0.000000 42 H 4.287890 0.000000 43 H 4.950474 2.518494 0.000000 44 H 4.475670 5.984620 4.538796 0.000000 45 H 4.538506 7.176808 6.087524 1.771954 0.000000 46 H 3.518055 6.435985 6.082705 4.762079 4.411306 47 H 4.911891 6.909373 6.005903 4.906899 4.853006 48 H 3.563902 5.172132 4.573760 4.424124 4.756246 46 47 48 46 H 0.000000 47 H 1.775962 0.000000 48 H 1.774635 1.771163 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2319122 0.0729731 0.0655469 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.4761497108 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4336935083 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-13308.chk" B after Tr= -0.000005 0.000002 -0.000004 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 8.66D-15 for 3649. Iteration 1 A*A^-1 deviation from orthogonality is 2.59D-15 for 1364 734. Iteration 1 A^-1*A deviation from unit magnitude is 8.44D-15 for 3649. Iteration 1 A^-1*A deviation from orthogonality is 2.24D-15 for 3670 3559. Error on total polarization charges = 0.01037 SCF Done: E(RwB97XD) = -1794.99735037 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 0.000000062 0.000002113 0.000001056 2 9 0.000000450 0.000001500 0.000001193 3 9 -0.000001177 -0.000000720 -0.000000888 4 8 -0.000000061 -0.000000612 -0.000000170 5 7 0.000001666 -0.000000646 -0.000000280 6 7 0.000002178 -0.000001068 -0.000000529 7 7 0.000002294 -0.000001411 -0.000000225 8 7 -0.000001332 -0.000000294 0.000000122 9 7 0.000000105 -0.000003097 -0.000002160 10 6 0.000002139 -0.000001859 -0.000000016 11 6 0.000001071 -0.000000732 -0.000000024 12 6 -0.000000053 0.000000533 0.000000530 13 6 -0.000000276 0.000000804 -0.000000143 14 6 -0.000000622 0.000000992 0.000000470 15 6 -0.000001732 0.000002225 0.000000461 16 6 0.000000040 0.000001720 0.000001080 17 6 0.000000341 0.000001231 0.000000947 18 6 0.000000393 0.000000730 0.000000388 19 6 0.000000472 -0.000002807 -0.000000758 20 6 -0.000000086 -0.000000244 -0.000000165 21 6 0.000000276 -0.000000053 -0.000000617 22 6 0.000000324 -0.000001154 -0.000000179 23 6 -0.000000634 -0.000001550 -0.000001358 24 6 -0.000000381 -0.000001497 -0.000001587 25 6 -0.000000927 -0.000001046 -0.000000966 26 6 -0.000000665 0.000000251 0.000000148 27 6 -0.000000674 -0.000000146 -0.000000776 28 6 -0.000001506 0.000000358 0.000000603 29 6 -0.000000873 0.000000596 -0.000000216 30 6 -0.000000021 0.000001471 0.000000733 31 6 -0.000000106 0.000001413 0.000001108 32 1 0.000002463 -0.000002504 -0.000001162 33 1 0.000001780 0.000000126 0.000000382 34 1 -0.000000424 -0.000000190 -0.000000328 35 1 -0.000000419 0.000001728 0.000001042 36 1 0.000000525 0.000001286 0.000000993 37 1 0.000000979 -0.000000106 0.000000271 38 1 0.000001041 -0.000001169 -0.000000419 39 1 -0.000000923 -0.000002319 -0.000001588 40 1 -0.000001012 -0.000001026 -0.000000659 41 1 -0.000001084 -0.000000616 -0.000000566 42 1 -0.000001034 0.000000903 0.000000448 43 1 -0.000000092 0.000001934 0.000001239 44 1 0.000001517 0.000000682 0.000000930 45 1 0.000001551 0.000000505 0.000000443 46 1 -0.000001716 0.000000473 -0.000000064 47 1 -0.000001944 0.000001954 0.000000749 48 1 -0.000001891 0.000001340 0.000000505 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003097 RMS 0.000001119 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000001024 RMS 0.000000204 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 43 42 45 44 46 47 48 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= -1.32D-10 DEPred=-2.70D-11 R= 4.89D+00 Trust test= 4.89D+00 RLast= 7.25D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 -1 -1 -1 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 ITU= -1 0 -1 0 1 -1 0 0 0 0 0 -1 0 0 -1 -1 0 -1 -1 0 ITU= -1 -1 0 0 -1 0 -1 0 0 0 -1 0 0 0 -1 0 0 0 0 0 ITU= 0 -1 0 1 -1 1 1 1 0 -1 0 0 Eigenvalues --- 0.00000 0.00220 0.00348 0.00412 0.00589 Eigenvalues --- 0.00695 0.00856 0.01131 0.01559 0.01620 Eigenvalues --- 0.01705 0.01822 0.01875 0.01975 0.02053 Eigenvalues --- 0.02118 0.02150 0.02157 0.02161 0.02193 Eigenvalues --- 0.02206 0.02222 0.02238 0.02246 0.02271 Eigenvalues --- 0.02290 0.02312 0.02410 0.02444 0.02520 Eigenvalues --- 0.02643 0.03273 0.03823 0.04003 0.04298 Eigenvalues --- 0.04793 0.04937 0.05390 0.05457 0.05590 Eigenvalues --- 0.05630 0.05931 0.06277 0.06756 0.07177 Eigenvalues --- 0.07929 0.08117 0.08836 0.09221 0.12199 Eigenvalues --- 0.13655 0.13732 0.14593 0.14706 0.15481 Eigenvalues --- 0.15577 0.15811 0.15925 0.15984 0.15991 Eigenvalues --- 0.16032 0.16061 0.16108 0.16278 0.18310 Eigenvalues --- 0.19274 0.19426 0.20212 0.20417 0.21722 Eigenvalues --- 0.21897 0.22008 0.22275 0.22591 0.23057 Eigenvalues --- 0.23599 0.23908 0.24253 0.24729 0.24966 Eigenvalues --- 0.25147 0.25508 0.25606 0.27228 0.28415 Eigenvalues --- 0.28976 0.29726 0.30290 0.31132 0.31768 Eigenvalues --- 0.32494 0.32630 0.33818 0.34336 0.34552 Eigenvalues --- 0.34733 0.34851 0.34983 0.35275 0.35459 Eigenvalues --- 0.35520 0.35551 0.35579 0.35622 0.35796 Eigenvalues --- 0.35990 0.36394 0.36584 0.36786 0.37309 Eigenvalues --- 0.39079 0.39673 0.40370 0.40920 0.41863 Eigenvalues --- 0.42899 0.43507 0.43752 0.44671 0.45826 Eigenvalues --- 0.46135 0.46998 0.47142 0.47588 0.48077 Eigenvalues --- 0.49097 0.49423 0.49737 0.51180 0.52158 Eigenvalues --- 0.52886 0.53067 0.55185 0.56656 0.60544 Eigenvalues --- 0.62672 0.66240 1.27945 Eigenvalue 1 is 1.31D-06 Eigenvector: D61 D31 D58 D62 D59 1 0.18665 0.18430 0.18352 0.18137 0.17825 D75 D13 D60 D57 D32 1 -0.17376 0.17376 0.17086 0.16773 0.16558 En-DIIS/RFO-DIIS IScMMF= 0 using points: 72 71 70 69 68 RFO step: Lambda=-2.64094768D-11. DidBck=T Rises=F RFO-DIIS coefs: 0.05230 0.00426 0.02346 0.25558 0.66440 Iteration 1 RMS(Cart)= 0.00003645 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27539 0.00000 0.00000 0.00000 0.00000 3.27539 R2 3.24657 0.00000 0.00000 0.00000 0.00000 3.24657 R3 2.55986 0.00000 0.00000 0.00000 0.00000 2.55986 R4 2.54146 0.00000 0.00000 0.00000 0.00000 2.54146 R5 2.65406 0.00000 0.00000 0.00000 0.00000 2.65406 R6 1.84110 0.00000 0.00000 0.00000 0.00000 1.84110 R7 2.55558 0.00000 0.00000 0.00000 0.00000 2.55558 R8 2.54013 0.00000 0.00000 0.00000 0.00000 2.54013 R9 2.73568 0.00000 0.00000 0.00000 0.00000 2.73568 R10 2.49454 0.00000 0.00000 0.00000 0.00000 2.49454 R11 2.56897 0.00000 0.00000 0.00000 0.00000 2.56897 R12 2.49730 0.00000 0.00000 0.00000 0.00000 2.49730 R13 2.46222 0.00000 0.00000 0.00000 0.00000 2.46222 R14 2.60716 0.00000 0.00000 0.00000 0.00000 2.60716 R15 2.19181 0.00000 0.00000 0.00000 0.00000 2.19181 R16 2.04249 0.00000 0.00000 0.00000 0.00000 2.04249 R17 2.04181 0.00000 0.00000 0.00000 0.00000 2.04181 R18 2.93579 0.00000 0.00000 0.00000 0.00000 2.93579 R19 2.06050 0.00000 0.00000 0.00000 0.00000 2.06050 R20 2.06040 0.00000 0.00000 0.00000 0.00000 2.06039 R21 2.95522 0.00000 0.00000 0.00000 0.00000 2.95522 R22 2.88413 0.00000 0.00000 0.00000 0.00000 2.88413 R23 2.90171 0.00000 0.00000 0.00000 0.00000 2.90170 R24 2.84683 0.00000 0.00000 0.00000 0.00000 2.84683 R25 2.06379 0.00000 0.00000 0.00000 0.00000 2.06379 R26 2.06364 0.00000 0.00000 0.00000 0.00000 2.06364 R27 2.06424 0.00000 0.00000 0.00000 0.00000 2.06424 R28 2.06410 0.00000 0.00000 0.00000 0.00000 2.06411 R29 2.58135 0.00000 0.00000 0.00000 0.00000 2.58135 R30 2.04049 0.00000 0.00000 0.00000 0.00000 2.04049 R31 2.78674 0.00000 0.00000 0.00000 0.00000 2.78674 R32 2.71258 0.00000 0.00000 0.00000 0.00000 2.71258 R33 2.64609 0.00000 0.00000 0.00000 0.00000 2.64608 R34 2.64535 0.00000 0.00000 0.00000 0.00000 2.64536 R35 2.61841 0.00000 0.00000 0.00000 0.00000 2.61841 R36 2.04922 0.00000 0.00000 0.00000 0.00000 2.04922 R37 2.64503 0.00000 0.00000 0.00000 0.00000 2.64503 R38 2.04820 0.00000 0.00000 0.00000 0.00000 2.04820 R39 2.64400 0.00000 0.00000 0.00000 0.00000 2.64400 R40 2.61939 0.00000 0.00000 0.00000 0.00000 2.61939 R41 2.04843 0.00000 0.00000 0.00000 0.00000 2.04843 R42 2.04765 0.00000 0.00000 0.00000 0.00000 2.04765 R43 2.63380 0.00000 0.00000 0.00000 0.00000 2.63380 R44 2.63595 0.00000 0.00000 0.00000 0.00000 2.63594 R45 2.61785 0.00000 0.00000 0.00000 0.00000 2.61785 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61717 0.00000 0.00000 0.00000 0.00000 2.61717 R48 2.62746 0.00000 0.00000 0.00000 0.00000 2.62746 R49 2.04688 0.00000 0.00000 0.00000 0.00000 2.04688 R50 2.61597 0.00000 0.00000 0.00000 0.00000 2.61597 R51 2.04730 0.00000 0.00000 0.00000 0.00000 2.04730 A1 1.56332 0.00000 0.00000 0.00000 0.00000 1.56332 A2 1.86063 0.00000 0.00000 0.00000 0.00000 1.86064 A3 1.91280 0.00000 0.00000 0.00000 0.00000 1.91280 A4 2.11298 0.00000 0.00000 0.00000 0.00000 2.11298 A5 2.25553 0.00000 0.00000 0.00000 0.00000 2.25554 A6 1.78838 0.00000 0.00000 0.00000 0.00000 1.78838 A7 1.78572 0.00000 0.00000 0.00000 0.00000 1.78572 A8 1.95766 0.00000 0.00000 0.00000 0.00000 1.95766 A9 2.00894 0.00000 0.00000 0.00000 0.00000 2.00893 A10 2.12277 0.00000 0.00000 0.00000 0.00000 2.12277 A11 2.15146 0.00000 0.00000 0.00000 0.00000 2.15146 A12 1.92894 0.00000 0.00000 0.00000 0.00000 1.92894 A13 2.14437 0.00000 0.00000 0.00000 0.00000 2.14437 A14 2.20985 0.00000 0.00000 0.00000 0.00000 2.20985 A15 1.95450 0.00000 0.00000 -0.00001 -0.00001 1.95448 A16 1.90064 0.00000 0.00000 0.00000 0.00000 1.90065 A17 1.86028 0.00000 0.00000 -0.00001 -0.00001 1.86027 A18 1.93133 0.00000 0.00000 0.00001 0.00001 1.93134 A19 1.91787 0.00000 0.00000 0.00000 0.00000 1.91787 A20 1.89709 0.00000 0.00000 0.00000 0.00000 1.89709 A21 1.91354 0.00000 0.00000 0.00000 0.00000 1.91354 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0.00000 0.00000 0.00000 0.00000 2.15193 A42 1.92595 0.00000 0.00000 0.00000 0.00000 1.92595 A43 2.10973 0.00000 0.00000 0.00000 0.00000 2.10973 A44 2.24729 0.00000 0.00000 0.00000 0.00000 2.24729 A45 1.99295 0.00000 0.00000 0.00000 0.00000 1.99295 A46 2.08175 0.00000 0.00000 0.00000 0.00000 2.08175 A47 2.20844 0.00000 0.00000 0.00000 0.00000 2.20844 A48 2.11336 0.00000 0.00000 0.00000 0.00000 2.11336 A49 2.09043 0.00000 0.00000 0.00000 0.00000 2.09043 A50 2.07939 0.00000 0.00000 0.00000 0.00000 2.07939 A51 2.10630 0.00000 0.00000 0.00000 0.00000 2.10630 A52 2.10029 0.00000 0.00000 0.00000 0.00000 2.10029 A53 2.07645 0.00000 0.00000 0.00000 0.00000 2.07645 A54 2.08794 0.00000 0.00000 0.00000 0.00000 2.08794 A55 2.09921 0.00000 0.00000 0.00000 0.00000 2.09921 A56 2.09599 0.00000 0.00000 0.00000 0.00000 2.09599 A57 2.09185 0.00000 0.00000 0.00000 0.00000 2.09185 A58 2.09286 0.00000 0.00000 0.00000 -0.00001 2.09285 A59 2.09847 0.00000 0.00000 0.00000 0.00000 2.09847 A60 2.08788 0.00000 0.00000 0.00000 0.00000 2.08788 A61 2.09572 0.00000 0.00000 0.00000 0.00000 2.09572 A62 2.09958 0.00000 0.00000 0.00000 0.00000 2.09958 A63 2.10633 0.00000 0.00000 0.00000 0.00000 2.10633 A64 2.08526 0.00000 0.00000 0.00000 0.00000 2.08526 A65 2.09158 0.00000 0.00000 0.00000 0.00000 2.09157 A66 2.09924 0.00000 0.00000 0.00000 0.00000 2.09924 A67 2.13976 0.00000 0.00000 0.00000 0.00000 2.13976 A68 2.04377 0.00000 0.00000 0.00000 0.00000 2.04377 A69 2.09304 0.00000 0.00000 0.00000 0.00000 2.09304 A70 2.08884 0.00000 0.00000 0.00000 0.00000 2.08884 A71 2.10130 0.00000 0.00000 0.00000 0.00000 2.10130 A72 2.06891 0.00000 0.00000 0.00000 0.00000 2.06891 A73 2.07603 0.00000 0.00000 0.00000 0.00000 2.07603 A74 2.13824 0.00000 0.00000 0.00000 0.00000 2.13824 A75 2.06201 0.00000 0.00000 0.00000 0.00000 2.06201 A76 2.10255 0.00000 0.00000 0.00000 0.00000 2.10255 A77 2.11863 0.00000 0.00000 0.00000 0.00000 2.11863 A78 2.08163 0.00000 0.00000 0.00000 0.00000 2.08163 A79 2.11828 0.00000 0.00000 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0.00000 -0.00002 -0.00002 0.06779 D14 -1.58267 0.00000 0.00001 0.00001 0.00001 -1.58266 D15 2.55889 0.00000 0.00000 0.00000 0.00000 2.55889 D16 0.51519 0.00000 0.00000 0.00000 0.00000 0.51519 D17 1.48592 0.00000 0.00000 0.00003 0.00003 1.48595 D18 -0.65571 0.00000 0.00000 0.00002 0.00002 -0.65569 D19 -2.69941 0.00000 0.00000 0.00002 0.00002 -2.69940 D20 -0.00262 0.00000 0.00000 -0.00001 -0.00001 -0.00263 D21 3.13199 0.00000 0.00000 0.00001 0.00001 3.13200 D22 -0.00086 0.00000 0.00000 0.00001 0.00001 -0.00085 D23 -3.13534 0.00000 0.00000 -0.00001 -0.00001 -3.13535 D24 0.00412 0.00000 0.00000 -0.00001 -0.00001 0.00412 D25 3.13784 0.00000 0.00000 0.00000 0.00000 3.13784 D26 -0.00852 0.00000 -0.00001 0.00000 -0.00001 -0.00853 D27 -3.13584 0.00000 -0.00001 -0.00002 -0.00002 -3.13586 D28 0.01515 0.00000 0.00001 0.00000 0.00001 0.01515 D29 -3.13631 0.00000 0.00001 0.00000 0.00001 -3.13630 D30 0.95265 0.00000 -0.00001 -0.00001 -0.00002 0.95263 D31 3.07479 0.00000 -0.00001 -0.00001 -0.00003 3.07476 D32 -1.09209 0.00000 -0.00001 -0.00001 -0.00002 -1.09211 D33 3.07675 0.00000 -0.00001 0.00000 -0.00002 3.07674 D34 -1.08429 0.00000 -0.00001 -0.00001 -0.00002 -1.08431 D35 1.03201 0.00000 -0.00001 -0.00001 -0.00002 1.03200 D36 -1.11128 0.00000 -0.00001 0.00000 0.00000 -1.11128 D37 1.01086 0.00000 -0.00001 0.00000 -0.00001 1.01085 D38 3.12716 0.00000 -0.00001 0.00000 0.00000 3.12716 D39 -1.04229 0.00000 0.00000 0.00000 0.00000 -1.04230 D40 1.08950 0.00000 0.00000 0.00001 0.00001 1.08950 D41 -3.13057 0.00000 0.00000 0.00000 0.00000 -3.13056 D42 3.12832 0.00000 0.00000 0.00000 0.00000 3.12832 D43 -1.02308 0.00000 0.00000 0.00001 0.00001 -1.02306 D44 1.04005 0.00000 0.00000 0.00001 0.00001 1.04006 D45 1.02375 0.00000 0.00000 0.00000 0.00000 1.02375 D46 -3.12764 0.00000 0.00000 0.00001 0.00001 -3.12763 D47 -1.06452 0.00000 0.00000 0.00001 0.00001 -1.06451 D48 -0.02880 0.00000 0.00000 0.00002 0.00002 -0.02878 D49 -3.13850 0.00000 0.00000 0.00001 0.00002 -3.13849 D50 2.04344 0.00000 0.00000 0.00002 0.00001 2.04346 D51 -1.06626 0.00000 0.00000 0.00001 0.00001 -1.06624 D52 -2.13105 0.00000 0.00000 0.00002 0.00001 -2.13103 D53 1.04244 0.00000 0.00000 0.00001 0.00001 1.04245 D54 1.00705 0.00000 -0.00001 -0.00001 -0.00002 1.00703 D55 3.10352 0.00000 -0.00001 -0.00002 -0.00002 3.10349 D56 -1.08916 0.00000 -0.00001 -0.00002 -0.00002 -1.08918 D57 -1.13154 0.00000 0.00000 -0.00002 -0.00002 -1.13157 D58 0.96493 0.00000 0.00000 -0.00002 -0.00003 0.96490 D59 3.05544 0.00000 0.00000 -0.00002 -0.00003 3.05541 D60 3.08501 0.00000 -0.00001 -0.00002 -0.00003 3.08499 D61 -1.10170 0.00000 -0.00001 -0.00002 -0.00003 -1.10173 D62 0.98881 0.00000 -0.00001 -0.00002 -0.00003 0.98878 D63 2.36968 0.00000 -0.00001 -0.00001 -0.00002 2.36966 D64 -0.78749 0.00000 -0.00001 0.00000 -0.00001 -0.78750 D65 -1.76456 0.00000 -0.00001 -0.00001 -0.00002 -1.76458 D66 1.36145 0.00000 -0.00001 0.00001 0.00000 1.36144 D67 0.30966 0.00000 -0.00001 -0.00001 -0.00002 0.30964 D68 -2.84752 0.00000 -0.00001 0.00001 0.00000 -2.84752 D69 -0.01465 0.00000 0.00000 0.00000 0.00000 -0.01466 D70 3.13764 0.00000 -0.00001 0.00000 0.00000 3.13764 D71 3.10445 0.00000 0.00000 0.00000 0.00000 3.10445 D72 -0.02644 0.00000 -0.00001 0.00000 0.00000 -0.02644 D73 2.83197 0.00000 0.00000 0.00002 0.00002 2.83198 D74 -0.30741 0.00000 0.00000 0.00001 0.00001 -0.30740 D75 -0.32082 0.00000 0.00000 0.00002 0.00002 -0.32080 D76 2.82298 0.00000 0.00001 0.00001 0.00002 2.82300 D77 3.13258 0.00000 0.00001 -0.00001 -0.00001 3.13258 D78 -0.02755 0.00000 0.00001 0.00000 0.00001 -0.02754 D79 -0.01121 0.00000 0.00000 -0.00001 0.00000 -0.01121 D80 3.11184 0.00000 0.00000 0.00001 0.00001 3.11185 D81 -3.13622 0.00000 -0.00001 0.00001 0.00000 -3.13622 D82 -0.00114 0.00000 -0.00001 0.00001 0.00000 -0.00114 D83 0.00754 0.00000 -0.00001 0.00000 -0.00001 0.00753 D84 -3.14056 0.00000 0.00000 0.00000 0.00000 -3.14056 D85 0.00728 0.00000 0.00000 0.00001 0.00001 0.00729 D86 3.13921 0.00000 0.00000 0.00001 0.00001 3.13922 D87 -3.11602 0.00000 0.00000 -0.00001 -0.00001 -3.11603 D88 0.01591 0.00000 0.00000 0.00000 0.00000 0.01590 D89 3.13798 0.00000 -0.00001 0.00000 0.00000 3.13798 D90 0.00040 0.00000 0.00000 0.00000 0.00000 0.00040 D91 0.00603 0.00000 0.00000 0.00000 0.00000 0.00603 D92 -3.13154 0.00000 0.00000 -0.00001 -0.00001 -3.13155 D93 -3.14159 0.00000 0.00000 -0.00001 -0.00001 3.14159 D94 0.00317 0.00000 0.00000 0.00000 0.00000 0.00317 D95 -0.00402 0.00000 0.00000 -0.00001 0.00000 -0.00402 D96 3.14074 0.00000 0.00000 0.00001 0.00001 3.14075 D97 -0.00002 0.00000 0.00000 0.00001 0.00001 -0.00001 D98 -3.13507 0.00000 0.00000 0.00000 0.00000 -3.13507 D99 3.13840 0.00000 0.00000 0.00000 0.00000 3.13840 D100 0.00335 0.00000 0.00000 -0.00001 -0.00001 0.00334 D101 -3.10966 0.00000 0.00001 -0.00001 -0.00001 -3.10966 D102 0.02720 0.00000 0.00000 0.00000 0.00000 0.02719 D103 0.00176 0.00000 0.00000 -0.00001 -0.00001 0.00175 D104 3.13861 0.00000 0.00000 0.00000 0.00000 3.13861 D105 -0.02214 0.00000 -0.00001 -0.00001 -0.00002 -0.02215 D106 3.10872 0.00000 -0.00001 0.00001 0.00001 3.10873 D107 -3.13279 0.00000 0.00000 -0.00001 -0.00002 -3.13281 D108 -0.00193 0.00000 0.00000 0.00001 0.00001 -0.00193 D109 3.13917 0.00000 0.00000 0.00001 0.00001 3.13918 D110 -0.00043 0.00000 0.00000 0.00000 0.00000 -0.00043 D111 0.00235 0.00000 0.00000 0.00000 0.00000 0.00235 D112 -3.13725 0.00000 0.00000 -0.00001 0.00000 -3.13725 D113 -3.14042 0.00000 0.00000 0.00000 0.00000 -3.14043 D114 0.00063 0.00000 0.00000 0.00000 0.00000 0.00062 D115 -0.00083 0.00000 0.00000 0.00000 0.00001 -0.00083 D116 3.14022 0.00000 0.00000 0.00001 0.00000 3.14022 D117 0.00069 0.00000 0.00000 0.00000 -0.00001 0.00068 D118 3.14116 0.00000 0.00000 0.00001 0.00001 3.14117 D119 -3.14036 0.00000 0.00000 -0.00001 0.00000 -3.14036 D120 0.00011 0.00000 0.00000 0.00000 0.00001 0.00012 D121 3.13176 0.00000 0.00000 0.00002 0.00002 3.13178 D122 0.00071 0.00000 0.00000 0.00000 0.00000 0.00071 D123 -0.00874 0.00000 0.00000 0.00001 0.00001 -0.00872 D124 -3.13978 0.00000 0.00000 -0.00001 -0.00001 -3.13979 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000217 0.000006 NO RMS Displacement 0.000036 0.000004 NO Predicted change in Energy=-6.906444D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992897 7.927677 6.677227 2 9 0 -2.007024 10.812357 2.835667 3 9 0 2.411993 9.469444 -0.000147 4 8 0 1.072983 8.393423 4.471189 5 7 0 1.117256 11.169657 5.084456 6 7 0 2.151758 10.906479 5.914761 7 7 0 2.699678 12.550811 4.462436 8 7 0 -0.511381 7.358171 6.486206 9 7 0 3.789795 4.281934 11.978613 10 6 0 3.071515 11.759257 5.503232 11 6 0 1.464088 12.145291 4.227334 12 6 0 -0.104893 10.396118 5.145314 13 6 0 -0.064489 9.169011 4.193416 14 6 0 -1.365199 8.319428 4.372144 15 6 0 -1.373765 7.104236 3.433505 16 6 0 -1.499384 7.859286 5.800339 17 6 0 -2.209253 7.235669 8.040527 18 6 0 -0.890937 7.007106 7.765315 19 6 0 2.997858 4.744282 11.268443 20 6 0 0.109697 6.428994 8.681388 21 6 0 -0.108386 6.398486 10.064212 22 6 0 0.832830 5.843646 10.916358 23 6 0 2.017520 5.316209 10.389627 24 6 0 2.251297 5.348951 9.010541 25 6 0 1.300615 5.902611 8.167338 26 6 0 0.062448 9.652393 2.751346 27 6 0 1.187963 9.325463 1.997111 28 6 0 1.313230 9.799692 0.701545 29 6 0 0.352914 10.600291 0.105797 30 6 0 -0.775613 10.932610 0.846867 31 6 0 -0.899272 10.457771 2.141299 32 1 0 4.042591 11.816560 5.974333 33 1 0 0.794629 12.524710 3.468850 34 1 0 0.904689 7.946519 5.320396 35 1 0 -2.219799 8.957023 4.135834 36 1 0 -2.757765 7.022067 8.945752 37 1 0 -1.011566 6.825608 10.485821 38 1 0 0.658236 5.825492 11.985911 39 1 0 3.170015 4.940452 8.605447 40 1 0 1.475439 5.924273 7.098184 41 1 0 1.961272 8.705430 2.430105 42 1 0 0.485406 10.953827 -0.909435 43 1 0 -1.558942 11.555888 0.432564 44 1 0 -0.946214 11.045158 4.900716 45 1 0 -0.210291 10.061400 6.177613 46 1 0 -0.494580 6.482329 3.614607 47 1 0 -2.270360 6.502864 3.599923 48 1 0 -1.365068 7.426654 2.389933 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.904173 0.000000 3 F 8.727956 5.419683 0.000000 4 O 4.649183 4.244126 4.789949 0.000000 5 N 5.471811 3.865985 5.515456 2.843506 0.000000 6 N 5.993504 5.175437 6.092531 3.092427 1.352355 7 N 7.660554 5.274622 5.430675 4.464313 2.190561 8 N 2.553184 5.243547 7.421345 2.764462 4.375475 9 N 9.348853 12.642903 13.126283 8.980358 10.105078 10 C 7.268863 5.814128 5.997115 4.048220 2.083778 11 C 6.607190 3.970147 5.092178 3.780071 1.344177 12 C 4.096404 3.020898 5.802518 2.419219 1.447659 13 C 4.035567 2.884010 4.879467 1.404469 2.488585 14 C 2.848908 2.997899 5.891235 2.441314 3.846267 15 C 3.717712 3.809014 5.631708 2.953873 5.045639 16 C 1.733261 4.215164 7.178935 2.944318 4.279935 17 C 1.718011 6.318557 9.539293 4.985343 5.939720 18 C 2.539611 6.326691 8.790612 4.078005 5.342909 19 C 8.191606 11.531786 12.233214 7.951355 9.113935 20 C 3.986076 7.607025 9.482297 4.744753 6.035476 21 C 4.704306 8.679801 10.820093 6.054529 7.004587 22 C 6.078619 9.902042 11.610782 6.935362 7.903061 23 C 6.760618 10.171869 11.196088 6.737159 7.950986 24 C 6.292515 9.279610 9.909429 5.591329 7.112019 25 C 4.975497 7.966982 8.981385 4.462901 6.105698 26 C 5.265199 2.373886 3.622782 2.358823 2.976258 27 C 6.429376 3.622425 2.346917 2.646314 3.596908 28 C 7.599734 4.074807 1.344884 4.030574 4.596207 29 C 7.843533 3.614757 2.351562 4.944230 5.069067 30 C 6.923805 2.342254 3.608202 4.795882 4.647182 31 C 5.599937 1.354619 4.065348 3.685065 3.638040 32 H 8.069421 6.888939 6.622856 4.774503 3.125372 33 H 6.765482 3.343999 4.897393 4.260245 2.133176 34 H 4.127048 4.781734 5.735803 0.974268 3.238745 35 H 2.848844 2.275516 6.230763 3.357457 4.114799 36 H 2.453899 7.229319 10.618153 6.047889 6.864976 37 H 4.432337 8.683891 11.343110 6.555851 7.251027 38 H 6.777321 10.756366 12.649888 7.952191 8.740761 39 H 7.114986 9.724781 9.754108 5.780368 7.444071 40 H 4.914963 7.361383 7.989473 3.627641 5.630049 41 H 6.571661 4.511207 2.587082 2.247760 3.718918 42 H 8.877704 4.500890 2.596523 5.987656 6.030965 43 H 7.363149 2.555097 4.506530 5.765301 5.380641 44 H 4.130810 2.333226 6.146453 3.360558 2.075372 45 H 3.541932 3.867917 6.737322 2.709395 2.045875 46 H 4.208357 4.652244 5.517016 2.615964 5.170059 47 H 3.467269 4.384651 6.609503 3.938434 5.954724 48 H 4.613214 3.474733 4.914434 3.348187 5.237600 6 7 8 9 10 6 N 0.000000 7 N 2.261260 0.000000 8 N 4.473180 6.431956 0.000000 9 N 9.128968 11.227449 7.624296 0.000000 10 C 1.320054 1.359440 5.759596 9.917503 0.000000 11 C 2.203397 1.321515 5.649911 11.283777 2.088243 12 C 2.438235 3.602034 3.345496 9.962219 3.475029 13 C 3.300541 4.376021 2.955628 9.967362 4.273115 14 C 4.630495 5.868217 2.474324 10.036618 5.726798 15 C 5.748304 6.878722 3.182322 10.375288 6.761177 16 C 4.757027 6.436809 1.302950 8.885040 6.015909 17 C 6.083760 8.071621 2.305144 7.760261 7.401840 18 C 5.280876 7.384727 1.379649 6.862048 6.587943 19 C 8.206733 10.361108 6.482050 1.159858 9.080362 20 C 5.645538 7.873004 2.463317 5.387456 6.876390 21 C 6.530558 8.781584 3.726329 4.831205 7.723483 22 C 7.237943 9.493382 4.871031 3.508699 8.325149 23 C 7.161952 9.377441 5.079532 2.595296 8.154793 24 C 6.362379 8.529542 4.247543 3.509267 7.352959 25 C 5.553128 7.738361 2.868482 4.832021 6.673369 26 C 3.993137 4.275937 4.420624 11.308290 4.589798 27 C 4.333185 4.331972 5.187483 11.482034 4.665191 28 C 5.394973 4.861604 6.538542 12.796534 5.476099 29 C 6.088815 5.319035 7.208881 13.881554 6.153560 30 C 5.852669 5.269588 6.681959 13.747371 6.096349 31 C 4.873309 4.766648 5.351280 12.526015 5.363172 32 H 2.099297 2.151365 6.393583 9.637732 1.080837 33 H 3.231556 2.148745 6.123987 12.220084 3.147831 34 H 3.266468 5.015734 1.926271 8.129261 4.389253 35 H 5.106415 6.101085 3.316514 10.930730 6.141686 36 H 6.955499 8.969438 3.347921 7.718621 8.262713 37 H 6.895992 9.101233 4.065800 5.634871 8.114102 38 H 8.056420 10.295635 5.827853 3.491316 9.113651 39 H 6.623452 8.677749 4.887660 3.492280 7.491966 40 H 5.165295 7.235809 2.525477 5.645539 6.256067 41 H 4.125982 4.411640 4.937719 10.681049 4.472428 42 H 7.024858 6.025807 8.283588 14.884050 6.961248 43 H 6.651730 5.946896 7.440752 14.657102 6.869800 44 H 3.262660 3.968830 4.036921 10.875092 4.124938 45 H 2.522404 4.196060 2.737396 9.113426 3.756030 46 H 5.645079 6.910034 3.002243 9.651643 6.643035 47 H 6.656232 7.875460 3.486573 10.576411 7.732263 48 H 6.074673 6.861079 4.184844 11.331578 6.938829 11 12 13 14 15 11 C 0.000000 12 C 2.522697 0.000000 13 C 3.346033 1.553555 0.000000 14 C 4.760574 2.549274 1.563836 0.000000 15 C 5.839162 3.921328 2.560267 1.535516 0.000000 16 C 5.443009 2.968025 2.521211 1.506478 2.487525 17 C 7.220683 4.774832 4.810207 3.917142 4.684012 18 C 6.668163 4.355189 4.256209 3.668886 4.359717 19 C 10.329793 8.891739 8.888881 8.909370 9.277216 20 C 7.372179 5.318640 5.261171 4.931394 5.495170 21 C 8.340719 6.338504 6.491839 6.137527 6.787160 22 C 9.211529 7.410079 7.553885 7.334001 7.902610 23 C 9.215016 7.603482 7.587613 7.528095 7.942637 24 C 8.347994 6.779786 6.569658 6.589196 6.879348 25 C 7.383861 5.594612 5.322117 5.229825 5.568248 26 C 3.218334 2.512412 1.526217 2.538101 3.003524 27 C 3.605769 3.567767 2.533154 3.629259 3.682326 28 C 4.237426 4.702540 3.806447 4.778960 4.684980 29 C 4.539692 5.064386 4.351025 5.133806 5.126155 30 C 4.232542 4.383416 3.849074 4.427630 4.658855 31 C 3.575575 3.107884 2.562997 3.125103 3.625071 32 H 3.131892 4.461676 5.200892 6.636349 7.615689 33 H 1.080478 2.854921 3.538897 4.813023 5.838212 34 H 4.374631 2.655267 1.924545 2.488098 3.075898 35 H 4.872828 2.750067 2.166476 1.092113 2.154498 36 H 8.144626 5.732824 5.869225 4.953814 5.683932 37 H 8.578843 6.487804 6.781065 6.303459 7.067106 38 H 10.039163 8.262370 8.510255 8.263381 8.883010 39 H 8.601615 7.243054 6.914387 7.064453 7.216431 40 H 6.851494 5.129186 4.619240 4.608393 4.789588 41 H 3.912783 3.807863 2.725413 3.871165 3.833158 42 H 5.363189 6.108967 5.433880 6.185457 6.094014 43 H 4.887369 5.066491 4.698360 5.102206 5.371885 44 H 2.733732 1.090368 2.190352 2.807942 4.226864 45 H 3.309038 1.090314 2.180516 2.761883 4.198645 46 H 6.023368 4.220505 2.781773 2.169510 1.092031 47 H 6.795346 4.715390 3.510904 2.171531 1.092349 48 H 5.800491 4.242391 2.824866 2.173984 1.092278 16 17 18 19 20 16 C 0.000000 17 C 2.431308 0.000000 18 C 2.226556 1.365994 0.000000 19 C 7.734895 6.613656 5.702193 0.000000 20 C 3.596571 2.537510 1.474677 4.227598 0.000000 21 C 4.716930 3.034768 2.503544 3.719585 1.400248 22 C 5.972912 4.411621 3.775458 2.453551 2.420877 23 C 6.316441 5.202711 4.266764 1.435437 2.792160 24 C 5.538482 4.939345 3.764797 2.453793 2.421009 25 C 4.155870 3.756634 2.486852 3.720109 1.399862 26 C 3.866640 6.243126 5.748598 10.259003 6.749662 27 C 4.882217 7.240939 6.555058 10.498597 7.364221 28 C 6.137888 8.534797 7.909092 11.834462 8.745741 29 C 6.585736 8.991403 8.551395 12.879955 9.539373 30 C 5.874185 8.214100 7.955363 12.694241 9.079981 31 C 4.527784 6.848276 6.598236 11.451478 7.747375 32 H 6.812032 8.021176 7.118860 8.895853 7.198726 33 H 5.697764 7.609040 7.193379 11.234898 8.049685 34 H 2.453063 4.195361 3.175595 7.072125 3.772421 35 H 2.120047 4.267294 4.329109 9.790059 5.699083 36 H 3.489711 1.079779 2.208778 6.611383 2.940062 37 H 4.822883 2.753555 2.729221 4.584746 2.161137 38 H 6.859516 5.077120 4.648611 2.675370 3.403672 39 H 6.179928 5.875685 4.633380 2.675756 3.403978 40 H 3.778657 4.023024 2.686508 4.593604 2.150937 41 H 4.904138 7.143550 6.283618 9.740710 6.905724 42 H 7.650924 10.059211 9.629238 13.898619 10.611275 43 H 6.517777 8.773158 8.654877 13.585974 9.854567 44 H 3.356352 5.095674 4.951247 9.787988 6.059488 45 H 2.579419 3.930783 3.508959 8.029977 4.423308 46 H 2.771834 4.805871 4.202484 8.590643 5.102967 47 H 2.697428 4.501079 4.416737 9.468524 5.611722 48 H 3.440360 5.716497 5.412537 10.249790 6.538552 21 22 23 24 25 21 C 0.000000 22 C 1.385600 0.000000 23 C 2.407633 1.399688 0.000000 24 C 2.789238 2.426707 1.399143 0.000000 25 C 2.414396 2.789160 2.407569 1.386119 0.000000 26 C 8.005942 9.042537 8.998230 7.904948 6.702753 27 C 8.679046 9.581343 9.337913 8.132129 7.056933 28 C 10.062243 10.964648 10.698438 9.472512 8.421726 29 C 10.818410 11.820500 11.681165 10.510704 9.378421 30 C 10.293829 11.396460 11.419712 10.343356 9.121453 31 C 8.937329 10.064392 10.147820 9.122095 7.867791 32 H 7.956962 8.390582 8.114820 7.365953 6.877681 33 H 9.046814 10.005171 10.067527 9.182795 8.135355 34 H 5.091809 5.978464 5.818422 4.709340 3.526953 35 H 6.793368 8.061462 8.385722 7.534696 6.162449 36 H 2.942620 4.261964 5.272388 5.281497 4.281304 37 H 1.084399 2.133403 3.385691 3.873401 3.401980 38 H 2.146849 1.083862 2.157579 3.408484 3.872997 39 H 3.873212 3.408592 2.157020 1.083982 2.147637 40 H 3.395689 3.872712 3.390751 2.142443 1.083569 41 H 8.239239 9.026609 8.651241 7.392712 6.419353 42 H 11.896414 12.887360 12.720021 11.529915 10.419557 43 H 11.021413 12.176215 12.282825 11.252808 9.998167 44 H 6.996800 8.149152 8.469518 7.717611 6.493447 45 H 5.341627 6.429095 6.724660 6.024291 4.851533 46 H 6.461702 7.448860 7.319248 6.159586 4.928099 47 H 6.817043 7.974622 8.117522 7.145047 5.828675 48 H 7.844166 8.946317 8.938176 7.824794 6.542704 26 27 28 29 30 26 C 0.000000 27 C 1.393749 0.000000 28 C 2.405793 1.385308 0.000000 29 C 2.825210 2.428901 1.384948 0.000000 30 C 2.443019 2.785967 2.380733 1.390394 0.000000 31 C 1.394882 2.378962 2.720501 2.394066 1.384311 32 H 5.559929 5.492974 6.270524 7.037951 7.091359 33 H 3.049771 3.543431 3.918246 3.899824 3.446046 34 H 3.196779 3.609148 4.993490 5.876989 5.634946 35 H 2.758441 4.040139 4.998673 5.055728 4.099503 36 H 7.296772 8.316130 9.604955 10.031192 9.209409 37 H 8.304597 9.118410 10.487226 11.129013 10.480104 38 H 10.013858 10.597478 11.981662 12.807383 12.337621 39 H 8.132027 8.174776 9.462111 10.593106 10.567380 40 H 5.898341 6.137726 7.480787 8.486382 8.320435 41 H 2.146035 1.081634 2.145994 3.402899 3.867495 42 H 3.908189 3.404874 2.147691 1.083161 2.162225 43 H 3.410124 3.868861 3.377269 2.162206 1.083386 44 H 2.752632 3.992867 4.928419 4.987674 4.058998 45 H 3.461355 4.469151 5.690073 6.121646 5.430971 46 H 3.332388 3.678404 4.770640 5.476094 5.248273 47 H 4.010188 4.743002 5.666726 5.989941 5.425517 48 H 2.668770 3.205893 3.956671 4.270914 3.875595 31 32 33 34 35 31 C 0.000000 32 H 6.400036 0.000000 33 H 2.983945 4.162713 0.000000 34 H 4.434785 5.025065 4.939652 0.000000 35 H 2.823864 7.125627 4.718054 3.490950 0.000000 36 H 7.845932 8.835232 8.537859 5.235589 5.212367 37 H 9.101443 8.414727 9.218459 5.622285 6.806254 38 H 10.990916 9.137058 10.836903 6.999186 8.928230 39 H 9.422586 7.413840 9.462984 4.995969 8.072198 40 H 7.124785 6.524750 7.563156 2.752411 5.623866 41 H 3.367019 5.154859 4.126372 3.169557 4.522628 42 H 3.386796 7.796418 4.661831 6.930404 6.063011 43 H 2.135603 7.883928 3.961936 6.556517 4.572203 44 H 2.821633 5.160997 2.696265 3.633668 2.562689 45 H 4.113834 4.605314 3.796729 2.539828 3.070282 46 H 4.258938 7.389740 6.180103 2.647928 3.061400 47 H 4.432692 8.586416 6.758251 3.889101 2.512499 48 H 3.076760 7.833388 5.640791 3.742949 2.474018 36 37 38 39 40 36 H 0.000000 37 H 2.336583 0.000000 38 H 4.726883 2.457386 0.000000 39 H 6.291860 4.957342 4.303471 0.000000 40 H 4.747491 4.298102 4.956557 2.472111 0.000000 41 H 8.219286 8.790111 10.065057 7.332869 5.455440 42 H 11.095117 12.212083 13.878749 11.571551 9.507815 43 H 9.719418 11.123990 13.085609 11.529226 9.238671 44 H 5.985758 7.000162 8.945344 8.242319 6.075914 45 H 4.836297 5.447298 7.241105 6.598861 4.561246 46 H 5.816738 6.899181 8.475799 6.380841 4.040757 47 H 5.393054 7.007448 8.908441 7.556063 5.157869 48 H 6.714318 8.125861 9.936815 8.085839 5.700286 41 42 43 44 45 41 H 0.000000 42 H 4.287890 0.000000 43 H 4.950473 2.518491 0.000000 44 H 4.475681 5.984625 4.538795 0.000000 45 H 4.538519 7.176815 6.087523 1.771956 0.000000 46 H 3.518015 6.435964 6.082702 4.762086 4.411301 47 H 4.911871 6.909387 6.005941 4.906920 4.852994 48 H 3.563904 5.172141 4.573779 4.424143 4.756250 46 47 48 46 H 0.000000 47 H 1.775960 0.000000 48 H 1.774634 1.771163 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2319131 0.0729734 0.0655471 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.4789689158 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4365127129 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-13308.chk" B after Tr= 0.000005 -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= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 7.77D-15 for 3668. Iteration 1 A*A^-1 deviation from orthogonality is 2.18D-15 for 3673 3672. Iteration 1 A^-1*A deviation from unit magnitude is 7.77D-15 for 3668. Iteration 1 A^-1*A deviation from orthogonality is 3.18D-15 for 3634 726. Error on total polarization charges = 0.01037 SCF Done: E(RwB97XD) = -1794.99735037 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 -0.000000454 0.000002276 0.000001436 2 9 0.000000798 0.000002143 0.000001576 3 9 -0.000001379 -0.000000430 -0.000000516 4 8 0.000000443 -0.000000677 -0.000000929 5 7 0.000001088 0.000000859 0.000000310 6 7 0.000002368 -0.000000698 0.000001279 7 7 0.000000350 -0.000001169 -0.000000012 8 7 -0.000000005 -0.000000073 0.000001680 9 7 0.000000455 -0.000003616 -0.000002001 10 6 0.000002674 -0.000002536 -0.000002098 11 6 0.000002907 -0.000000489 -0.000001046 12 6 0.000002501 -0.000000199 0.000000114 13 6 -0.000001003 0.000001361 0.000001660 14 6 -0.000001752 0.000001964 -0.000001643 15 6 -0.000002575 0.000001106 0.000000063 16 6 -0.000000090 0.000001643 -0.000000263 17 6 0.000000756 0.000000742 0.000000968 18 6 -0.000000396 0.000000484 0.000000635 19 6 -0.000000665 -0.000001768 -0.000000541 20 6 -0.000000422 -0.000000189 -0.000001304 21 6 -0.000000213 -0.000000856 -0.000000091 22 6 0.000000339 -0.000000862 0.000000338 23 6 0.000001133 -0.000002569 -0.000001744 24 6 -0.000000820 -0.000002418 -0.000001013 25 6 -0.000000972 0.000000011 -0.000001336 26 6 0.000000698 0.000000026 -0.000000080 27 6 -0.000001406 -0.000000053 0.000000279 28 6 -0.000000864 -0.000000254 -0.000000741 29 6 -0.000000965 0.000001191 0.000000411 30 6 -0.000000712 0.000000974 0.000001464 31 6 -0.000001245 0.000000557 -0.000000288 32 1 0.000002200 -0.000002332 -0.000000686 33 1 0.000002215 0.000000133 0.000000800 34 1 -0.000000998 -0.000000076 -0.000000793 35 1 -0.000000224 0.000001562 0.000001067 36 1 0.000000560 0.000001377 0.000000561 37 1 0.000001598 0.000000062 0.000000130 38 1 0.000001227 -0.000001084 -0.000000539 39 1 -0.000000910 -0.000002032 -0.000001424 40 1 -0.000001348 -0.000000981 -0.000000500 41 1 -0.000001002 -0.000000692 -0.000000343 42 1 -0.000000807 0.000000780 0.000000315 43 1 0.000000012 0.000001990 0.000001427 44 1 0.000001418 0.000000512 0.000000553 45 1 0.000000571 0.000000124 0.000000651 46 1 -0.000001300 0.000000402 0.000000347 47 1 -0.000001932 0.000002050 0.000000601 48 1 -0.000001853 0.000001723 0.000001265 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003616 RMS 0.000001248 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000001572 RMS 0.000000425 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 43 42 45 44 46 47 48 49 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= 2.54D-10 DEPred=-6.91D-11 R=-3.67D+00 Trust test=-3.67D+00 RLast= 1.46D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 0 -1 -1 -1 -1 0 0 -1 0 -1 0 0 -1 0 -1 ITU= 0 -1 0 -1 0 1 -1 0 0 0 0 0 -1 0 0 -1 -1 0 -1 -1 ITU= 0 -1 -1 0 0 -1 0 -1 0 0 0 -1 0 0 0 -1 0 0 0 0 ITU= 0 0 -1 0 1 -1 1 1 1 0 -1 0 0 Eigenvalues --- 0.00001 0.00252 0.00370 0.00400 0.00619 Eigenvalues --- 0.00635 0.00872 0.00919 0.01282 0.01472 Eigenvalues --- 0.01629 0.01769 0.01858 0.01876 0.02057 Eigenvalues --- 0.02110 0.02134 0.02153 0.02162 0.02167 Eigenvalues --- 0.02199 0.02214 0.02228 0.02241 0.02257 Eigenvalues --- 0.02266 0.02303 0.02386 0.02402 0.02454 Eigenvalues --- 0.02664 0.03063 0.03343 0.04102 0.04276 Eigenvalues --- 0.04861 0.04958 0.05369 0.05518 0.05537 Eigenvalues --- 0.05623 0.05935 0.05955 0.06626 0.06691 Eigenvalues --- 0.07730 0.08093 0.08697 0.09300 0.11814 Eigenvalues --- 0.13692 0.14255 0.14949 0.15086 0.15369 Eigenvalues --- 0.15680 0.15845 0.15943 0.15984 0.16002 Eigenvalues --- 0.16031 0.16067 0.16102 0.16566 0.18286 Eigenvalues --- 0.19314 0.19926 0.20663 0.20724 0.21890 Eigenvalues --- 0.21963 0.22082 0.22464 0.22657 0.22945 Eigenvalues --- 0.23340 0.23872 0.24330 0.24759 0.24920 Eigenvalues --- 0.25010 0.25527 0.25590 0.27255 0.28124 Eigenvalues --- 0.29237 0.29799 0.30348 0.31304 0.31651 Eigenvalues --- 0.32258 0.33746 0.34351 0.34487 0.34627 Eigenvalues --- 0.34650 0.34856 0.35000 0.35388 0.35465 Eigenvalues --- 0.35513 0.35557 0.35606 0.35637 0.35733 Eigenvalues --- 0.35992 0.36448 0.36567 0.36905 0.37600 Eigenvalues --- 0.38238 0.38855 0.40257 0.41116 0.42230 Eigenvalues --- 0.43121 0.43380 0.43935 0.45321 0.45789 Eigenvalues --- 0.46178 0.47023 0.47295 0.47766 0.48394 Eigenvalues --- 0.49206 0.49318 0.50412 0.50902 0.52208 Eigenvalues --- 0.52930 0.53497 0.55631 0.57450 0.59912 Eigenvalues --- 0.63070 0.67011 1.28346 Eigenvalue 1 is 8.57D-06 Eigenvector: A84 D33 D58 D57 D36 1 -0.22139 0.20262 0.20055 0.19272 0.18951 D30 D59 D35 D76 D38 1 0.18514 0.18278 0.18123 0.17011 0.16812 En-DIIS/RFO-DIIS IScMMF= 0 using points: 73 72 71 70 69 RFO step: Lambda=-1.00789322D-10. DidBck=T Rises=F RFO-DIIS coefs: 0.06026 0.09843 0.18298 0.47185 0.18649 Iteration 1 RMS(Cart)= 0.00003472 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27539 0.00000 0.00000 0.00000 0.00000 3.27539 R2 3.24657 0.00000 0.00000 0.00000 0.00000 3.24657 R3 2.55986 0.00000 0.00000 0.00000 0.00000 2.55986 R4 2.54146 0.00000 0.00000 0.00000 0.00000 2.54146 R5 2.65406 0.00000 0.00000 0.00000 0.00000 2.65406 R6 1.84110 0.00000 0.00000 0.00000 0.00000 1.84110 R7 2.55558 0.00000 0.00000 0.00000 0.00000 2.55558 R8 2.54013 0.00000 0.00000 0.00000 0.00000 2.54013 R9 2.73568 0.00000 0.00000 0.00000 0.00000 2.73568 R10 2.49454 0.00000 0.00000 0.00000 0.00000 2.49454 R11 2.56897 0.00000 0.00000 0.00000 0.00000 2.56897 R12 2.49730 0.00000 0.00000 0.00000 0.00000 2.49730 R13 2.46222 0.00000 0.00000 0.00000 0.00000 2.46222 R14 2.60716 0.00000 0.00000 0.00000 0.00000 2.60716 R15 2.19181 0.00000 0.00000 0.00000 0.00000 2.19181 R16 2.04249 0.00000 0.00000 0.00000 0.00000 2.04249 R17 2.04181 0.00000 0.00000 0.00000 0.00000 2.04181 R18 2.93579 0.00000 0.00000 0.00000 0.00000 2.93579 R19 2.06050 0.00000 0.00000 0.00000 0.00000 2.06050 R20 2.06039 0.00000 0.00000 0.00000 0.00000 2.06040 R21 2.95522 0.00000 0.00000 0.00000 0.00000 2.95522 R22 2.88413 0.00000 0.00000 0.00000 0.00000 2.88413 R23 2.90170 0.00000 0.00000 0.00000 0.00000 2.90171 R24 2.84683 0.00000 0.00000 0.00000 0.00000 2.84683 R25 2.06379 0.00000 0.00000 0.00000 0.00000 2.06379 R26 2.06364 0.00000 0.00000 0.00000 0.00000 2.06364 R27 2.06424 0.00000 0.00000 0.00000 0.00000 2.06424 R28 2.06411 0.00000 0.00000 0.00000 0.00000 2.06410 R29 2.58135 0.00000 0.00000 0.00000 0.00000 2.58135 R30 2.04049 0.00000 0.00000 0.00000 0.00000 2.04049 R31 2.78674 0.00000 0.00000 0.00000 0.00000 2.78674 R32 2.71258 0.00000 0.00000 0.00000 0.00000 2.71259 R33 2.64608 0.00000 0.00000 0.00000 0.00000 2.64609 R34 2.64536 0.00000 0.00000 0.00000 0.00000 2.64535 R35 2.61841 0.00000 0.00000 0.00000 0.00000 2.61841 R36 2.04922 0.00000 0.00000 0.00000 0.00000 2.04922 R37 2.64503 0.00000 0.00000 0.00000 0.00000 2.64503 R38 2.04820 0.00000 0.00000 0.00000 0.00000 2.04820 R39 2.64400 0.00000 0.00000 0.00000 0.00000 2.64400 R40 2.61939 0.00000 0.00000 0.00000 0.00000 2.61939 R41 2.04843 0.00000 0.00000 0.00000 0.00000 2.04843 R42 2.04765 0.00000 0.00000 0.00000 0.00000 2.04765 R43 2.63380 0.00000 0.00000 0.00000 0.00000 2.63380 R44 2.63594 0.00000 0.00000 0.00000 0.00000 2.63594 R45 2.61785 0.00000 0.00000 0.00000 0.00000 2.61785 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61717 0.00000 0.00000 0.00000 0.00000 2.61717 R48 2.62746 0.00000 0.00000 0.00000 0.00000 2.62746 R49 2.04688 0.00000 0.00000 0.00000 0.00000 2.04688 R50 2.61597 0.00000 0.00000 0.00000 0.00000 2.61597 R51 2.04730 0.00000 0.00000 0.00000 0.00000 2.04730 A1 1.56332 0.00000 0.00000 0.00000 0.00000 1.56333 A2 1.86064 0.00000 0.00000 0.00000 0.00000 1.86063 A3 1.91280 0.00000 0.00000 0.00000 0.00000 1.91280 A4 2.11298 0.00000 0.00000 0.00000 0.00000 2.11298 A5 2.25554 0.00000 0.00000 0.00000 0.00000 2.25553 A6 1.78838 0.00000 0.00000 0.00000 0.00000 1.78838 A7 1.78572 0.00000 0.00000 0.00000 0.00000 1.78572 A8 1.95766 0.00000 0.00000 0.00000 0.00000 1.95767 A9 2.00893 0.00000 0.00000 0.00000 0.00000 2.00893 A10 2.12277 0.00000 0.00000 0.00000 0.00000 2.12277 A11 2.15146 0.00000 0.00000 0.00000 0.00000 2.15146 A12 1.92894 0.00000 0.00000 0.00000 0.00000 1.92894 A13 2.14437 0.00000 0.00000 0.00000 0.00000 2.14437 A14 2.20985 0.00000 0.00000 0.00000 0.00000 2.20985 A15 1.95448 0.00000 0.00001 0.00000 0.00001 1.95449 A16 1.90065 0.00000 0.00000 0.00000 0.00000 1.90065 A17 1.86027 0.00000 0.00001 0.00000 0.00000 1.86028 A18 1.93134 0.00000 -0.00001 0.00000 -0.00001 1.93133 A19 1.91787 0.00000 0.00000 0.00000 0.00000 1.91788 A20 1.89709 0.00000 0.00000 0.00000 0.00000 1.89709 A21 1.91354 0.00000 0.00000 0.00000 0.00000 1.91354 A22 1.92945 0.00000 0.00000 0.00000 0.00000 1.92945 A23 1.86964 0.00000 0.00000 0.00000 0.00000 1.86964 A24 1.91501 0.00000 0.00000 0.00000 0.00000 1.91501 A25 1.90809 0.00000 0.00000 0.00000 0.00000 1.90809 A26 1.92754 0.00000 0.00000 0.00000 0.00000 1.92754 A27 1.94412 0.00000 0.00000 0.00000 0.00000 1.94412 A28 1.92663 0.00000 0.00000 0.00000 0.00000 1.92663 A29 1.88489 0.00000 0.00000 0.00000 0.00000 1.88489 A30 1.91484 0.00000 -0.00001 0.00000 -0.00001 1.91484 A31 1.90222 0.00000 0.00000 0.00000 0.00000 1.90222 A32 1.88994 0.00000 0.00000 0.00000 0.00000 1.88994 A33 1.92285 0.00000 0.00000 0.00000 0.00000 1.92285 A34 1.92531 0.00000 0.00000 0.00000 0.00000 1.92531 A35 1.92877 0.00000 0.00000 0.00000 0.00000 1.92877 A36 1.89866 0.00000 0.00000 0.00000 0.00000 1.89867 A37 1.89667 0.00000 0.00000 0.00000 0.00000 1.89667 A38 1.89083 0.00000 0.00000 0.00000 0.00000 1.89083 A39 1.98478 0.00000 0.00000 0.00000 0.00000 1.98477 A40 2.14638 0.00000 0.00000 0.00000 0.00000 2.14638 A41 2.15193 0.00000 0.00000 0.00000 0.00000 2.15193 A42 1.92595 0.00000 0.00000 0.00000 0.00000 1.92595 A43 2.10973 0.00000 0.00000 0.00000 0.00000 2.10973 A44 2.24729 0.00000 0.00000 0.00000 0.00000 2.24728 A45 1.99295 0.00000 0.00000 0.00000 0.00000 1.99295 A46 2.08175 0.00000 0.00000 0.00000 0.00000 2.08175 A47 2.20844 0.00000 0.00000 0.00000 0.00000 2.20844 A48 2.11336 0.00000 0.00000 0.00000 0.00000 2.11336 A49 2.09043 0.00000 0.00000 0.00000 0.00000 2.09043 A50 2.07939 0.00000 0.00000 0.00000 0.00000 2.07939 A51 2.10630 0.00000 0.00000 0.00000 0.00000 2.10630 A52 2.10029 0.00000 0.00000 0.00000 0.00000 2.10029 A53 2.07645 0.00000 0.00000 0.00000 0.00000 2.07645 A54 2.08794 0.00000 0.00000 0.00000 0.00000 2.08794 A55 2.09921 0.00000 0.00000 0.00000 0.00000 2.09922 A56 2.09599 0.00000 0.00000 0.00000 0.00000 2.09599 A57 2.09185 0.00000 0.00000 0.00000 0.00000 2.09185 A58 2.09285 0.00000 0.00000 0.00000 0.00000 2.09286 A59 2.09847 0.00000 0.00000 0.00000 0.00000 2.09847 A60 2.08788 0.00000 0.00000 0.00000 0.00000 2.08788 A61 2.09572 0.00000 0.00000 0.00000 0.00000 2.09572 A62 2.09958 0.00000 0.00000 0.00000 0.00000 2.09958 A63 2.10633 0.00000 0.00000 0.00000 0.00000 2.10633 A64 2.08526 0.00000 0.00000 0.00000 0.00000 2.08526 A65 2.09157 0.00000 0.00000 0.00000 0.00000 2.09158 A66 2.09924 0.00000 0.00000 0.00000 0.00000 2.09924 A67 2.13976 0.00000 0.00000 0.00000 0.00000 2.13976 A68 2.04377 0.00000 0.00000 0.00000 0.00000 2.04377 A69 2.09304 0.00000 0.00000 0.00000 0.00000 2.09303 A70 2.08884 0.00000 0.00000 0.00000 0.00000 2.08884 A71 2.10130 0.00000 0.00000 0.00000 0.00000 2.10130 A72 2.06891 0.00000 0.00000 0.00000 0.00000 2.06891 A73 2.07603 0.00000 0.00000 0.00000 0.00000 2.07603 A74 2.13824 0.00000 0.00000 0.00000 0.00000 2.13824 A75 2.06201 0.00000 0.00000 0.00000 0.00000 2.06201 A76 2.10255 0.00000 0.00000 0.00000 0.00000 2.10255 A77 2.11863 0.00000 0.00000 0.00000 0.00000 2.11863 A78 2.08163 0.00000 0.00000 0.00000 0.00000 2.08163 A79 2.11828 0.00000 0.00000 0.00000 0.00000 2.11828 A80 2.08327 0.00000 0.00000 0.00000 0.00000 2.08327 A81 2.08377 0.00000 0.00000 0.00000 0.00000 2.08377 A82 2.05169 0.00000 0.00000 0.00000 0.00000 2.05169 A83 2.14768 0.00000 0.00000 0.00000 0.00000 2.14768 A84 3.14149 0.00000 0.00001 0.00001 0.00002 3.14151 A85 3.14189 0.00000 0.00000 0.00000 0.00001 3.14190 D1 0.00026 0.00000 0.00000 0.00000 -0.00001 0.00025 D2 3.12764 0.00000 -0.00002 -0.00001 -0.00003 3.12762 D3 0.00807 0.00000 0.00000 0.00000 0.00001 0.00807 D4 -3.11309 0.00000 0.00000 0.00000 0.00000 -3.11309 D5 1.26433 0.00000 0.00002 0.00000 0.00002 1.26435 D6 -0.84911 0.00000 0.00001 0.00000 0.00001 -0.84910 D7 -2.95014 0.00000 0.00002 0.00000 0.00002 -2.95013 D8 0.00508 0.00000 0.00000 0.00000 0.00000 0.00508 D9 3.08668 0.00000 -0.00001 0.00000 -0.00001 3.08667 D10 -0.00609 0.00000 0.00000 0.00000 0.00000 -0.00609 D11 -3.14016 0.00000 0.00000 0.00000 0.00001 -3.14016 D12 -3.08132 0.00000 0.00001 0.00000 0.00000 -3.08132 D13 0.06779 0.00000 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-3.13979 0.00000 0.00001 0.00000 0.00001 -3.13978 Item Value Threshold Converged? Maximum Force 0.000002 0.000002 NO RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000170 0.000006 NO RMS Displacement 0.000035 0.000004 NO Predicted change in Energy=-1.900294D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992902 7.927691 6.677248 2 9 0 -2.007025 10.812336 2.835647 3 9 0 2.412029 9.469436 -0.000116 4 8 0 1.072985 8.393440 4.471211 5 7 0 1.117254 11.169700 5.084437 6 7 0 2.151758 10.906554 5.914753 7 7 0 2.699666 12.550849 4.462382 8 7 0 -0.511386 7.358188 6.486228 9 7 0 3.789812 4.281880 11.978575 10 6 0 3.071511 11.759324 5.503196 11 6 0 1.464081 12.145312 4.227287 12 6 0 -0.104889 10.396151 5.145305 13 6 0 -0.064486 9.169028 4.193430 14 6 0 -1.365200 8.319452 4.372164 15 6 0 -1.373773 7.104252 3.433534 16 6 0 -1.499385 7.859312 5.800362 17 6 0 -2.209264 7.235655 8.040538 18 6 0 -0.890947 7.007101 7.765330 19 6 0 2.997861 4.744241 11.268429 20 6 0 0.109687 6.428974 8.681395 21 6 0 -0.108392 6.398449 10.064220 22 6 0 0.832829 5.843603 10.916359 23 6 0 2.017518 5.316171 10.389619 24 6 0 2.251288 5.348927 9.010532 25 6 0 1.300604 5.902597 8.167337 26 6 0 0.062454 9.652385 2.751351 27 6 0 1.187978 9.325457 1.997130 28 6 0 1.313253 9.799674 0.701560 29 6 0 0.352933 10.600257 0.105795 30 6 0 -0.775606 10.932571 0.846852 31 6 0 -0.899271 10.457744 2.141286 32 1 0 4.042583 11.816650 5.974301 33 1 0 0.794622 12.524709 3.468794 34 1 0 0.904682 7.946539 5.320418 35 1 0 -2.219799 8.957048 4.135853 36 1 0 -2.757779 7.022034 8.945756 37 1 0 -1.011568 6.825569 10.485836 38 1 0 0.658243 5.825442 11.985913 39 1 0 3.170007 4.940436 8.605432 40 1 0 1.475424 5.924272 7.098183 41 1 0 1.961291 8.705439 2.430141 42 1 0 0.485434 10.953788 -0.909437 43 1 0 -1.558935 11.555841 0.432538 44 1 0 -0.946212 11.045181 4.900689 45 1 0 -0.210295 10.061454 6.177610 46 1 0 -0.494595 6.482338 3.614648 47 1 0 -2.270376 6.502892 3.599948 48 1 0 -1.365063 7.426665 2.389962 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.904185 0.000000 3 F 8.727969 5.419683 0.000000 4 O 4.649189 4.244124 4.789945 0.000000 5 N 5.471842 3.865991 5.515434 2.843523 0.000000 6 N 5.993542 5.175447 6.092514 3.092459 1.352357 7 N 7.660584 5.274622 5.430629 4.464328 2.190560 8 N 2.553183 5.243551 7.421346 2.764466 4.375513 9 N 9.348862 12.642916 13.126235 8.980345 10.105136 10 C 7.268900 5.814132 5.997078 4.048243 2.083779 11 C 6.607219 3.970147 5.092136 3.780079 1.344178 12 C 4.096433 3.020903 5.802502 2.419223 1.447659 13 C 4.035578 2.884007 4.879466 1.404471 2.488592 14 C 2.848912 2.997882 5.891244 2.441317 3.846274 15 C 3.717702 3.808985 5.631726 2.953879 5.045648 16 C 1.733262 4.215161 7.178941 2.944320 4.279955 17 C 1.718012 6.318580 9.539300 4.985350 5.939779 18 C 2.539612 6.326708 8.790614 4.078012 5.342967 19 C 8.191614 11.531803 12.233183 7.951351 9.113998 20 C 3.986078 7.607044 9.482290 4.744757 6.035544 21 C 4.704313 8.679832 10.820090 6.054535 7.004662 22 C 6.078627 9.902070 11.610769 6.935364 7.903133 23 C 6.760625 10.171887 11.196063 6.737157 7.951052 24 C 6.292517 9.279617 9.909400 5.591323 7.112078 25 C 4.975496 7.966986 8.981363 4.462898 6.105757 26 C 5.265210 2.373886 3.622781 2.358820 2.976262 27 C 6.429386 3.622425 2.346917 2.646310 3.596901 28 C 7.599746 4.074807 1.344885 4.030569 4.596193 29 C 7.843546 3.614757 2.351563 4.944226 5.069055 30 C 6.923816 2.342254 3.608203 4.795879 4.647179 31 C 5.599947 1.354619 4.065349 3.685063 3.638047 32 H 8.069461 6.888945 6.622823 4.774533 3.125373 33 H 6.765507 3.343998 4.897350 4.260248 2.133177 34 H 4.127045 4.781728 5.735799 0.974268 3.238772 35 H 2.848851 2.275501 6.230779 3.357460 4.114798 36 H 2.453901 7.229347 10.618160 6.047897 6.865042 37 H 4.432347 8.683931 11.343114 6.555860 7.251102 38 H 6.777332 10.756400 12.649875 7.952193 8.740833 39 H 7.114987 9.724778 9.754067 5.780357 7.444121 40 H 4.914958 7.361375 7.989447 3.627635 5.630096 41 H 6.571669 4.511206 2.587084 2.247754 3.718907 42 H 8.877718 4.500891 2.596523 5.987652 6.030948 43 H 7.363160 2.555095 4.506532 5.765298 5.380637 44 H 4.130841 2.333225 6.146433 3.360556 2.075370 45 H 3.541960 3.867917 6.737312 2.709405 2.045880 46 H 4.208337 4.652223 5.517040 2.615973 5.170077 47 H 3.467257 4.384612 6.609520 3.938443 5.954733 48 H 4.613210 3.474697 4.914448 3.348183 5.237595 6 7 8 9 10 6 N 0.000000 7 N 2.261260 0.000000 8 N 4.473234 6.431994 0.000000 9 N 9.129044 11.227530 7.624293 0.000000 10 C 1.320054 1.359439 5.759644 9.917593 0.000000 11 C 2.203399 1.321514 5.649942 11.283840 2.088243 12 C 2.438240 3.602033 3.345524 9.962257 3.475031 13 C 3.300559 4.376024 2.955636 9.967362 4.273125 14 C 4.630515 5.868219 2.474327 10.036614 5.726810 15 C 5.748331 6.878724 3.182315 10.375264 6.761193 16 C 4.757059 6.436827 1.302951 8.885041 6.015936 17 C 6.083829 8.071684 2.305143 7.760272 7.401910 18 C 5.280949 7.384790 1.379649 6.862052 6.588015 19 C 8.206816 10.361193 6.482051 1.159858 9.080458 20 C 5.645625 7.873083 2.463317 5.387460 6.876481 21 C 6.530648 8.781675 3.726330 4.831212 7.723581 22 C 7.238031 9.493474 4.871031 3.508708 8.325249 23 C 7.162040 9.377528 5.079532 2.595297 8.154891 24 C 6.362465 8.529619 4.247541 3.509263 7.353051 25 C 5.553213 7.738432 2.868480 4.832020 6.673455 26 C 3.993150 4.275934 4.420627 11.308279 4.589800 27 C 4.333187 4.331954 5.187483 11.482005 4.665179 28 C 5.394966 4.861572 6.538543 12.796502 5.476075 29 C 6.088808 5.319004 7.208882 13.881531 6.153538 30 C 5.852671 5.269572 6.681960 13.747363 6.096340 31 C 4.873321 4.766646 5.351282 12.526014 5.363175 32 H 2.099296 2.151366 6.393637 9.637840 1.080837 33 H 3.231558 2.148742 6.124011 12.220138 3.147830 34 H 3.266515 5.015762 1.926271 8.129253 4.389292 35 H 5.106424 6.101078 3.316518 10.930732 6.141688 36 H 6.955575 8.969512 3.347919 7.718639 8.262794 37 H 6.896076 9.101324 4.065800 5.634880 8.114196 38 H 8.056504 10.295729 5.827853 3.491327 9.113750 39 H 6.623530 8.677815 4.887658 3.492270 7.492049 40 H 5.165372 7.235866 2.525474 5.645535 6.256142 41 H 4.125980 4.411619 4.937718 10.681009 4.472412 42 H 7.024845 6.025767 8.283589 14.884022 6.961217 43 H 6.651729 5.946878 7.440753 14.657099 6.869789 44 H 3.262662 3.968826 4.036945 10.875139 4.124938 45 H 2.522416 4.196066 2.737435 9.113480 3.756041 46 H 5.645117 6.910049 3.002226 9.651602 6.643064 47 H 6.656262 7.875462 3.486573 10.576397 7.732282 48 H 6.074686 6.861065 4.184836 11.331545 6.938828 11 12 13 14 15 11 C 0.000000 12 C 2.522695 0.000000 13 C 3.346032 1.553554 0.000000 14 C 4.760570 2.549276 1.563836 0.000000 15 C 5.839156 3.921329 2.560268 1.535517 0.000000 16 C 5.443022 2.968041 2.521214 1.506480 2.487522 17 C 7.220740 4.774882 4.810223 3.917146 4.683994 18 C 6.668218 4.355235 4.256224 3.668891 4.359704 19 C 10.329860 8.891781 8.888888 8.909372 9.277198 20 C 7.372245 5.318690 5.261185 4.931397 5.495152 21 C 8.340797 6.338561 6.491858 6.137534 6.787145 22 C 9.211607 7.410132 7.553900 7.334006 7.902594 23 C 9.215085 7.603527 7.587622 7.528097 7.942619 24 C 8.348052 6.779824 6.569662 6.589193 6.879327 25 C 7.383916 5.594650 5.322122 5.229822 5.568227 26 C 3.218327 2.512411 1.526217 2.538098 3.003515 27 C 3.605747 3.567758 2.533153 3.629263 3.682333 28 C 4.237395 4.702529 3.806446 4.778964 4.684985 29 C 4.539662 5.064378 4.351024 5.133805 5.126150 30 C 4.232526 4.383413 3.849073 4.427622 4.658836 31 C 3.575572 3.107888 2.562996 3.125091 3.625047 32 H 3.131892 4.461679 5.200906 6.636366 7.615714 33 H 1.080477 2.854921 3.538893 4.813013 5.838196 34 H 4.374650 2.655277 1.924543 2.488094 3.075895 35 H 4.872818 2.750064 2.166477 1.092112 2.154498 36 H 8.144694 5.732880 5.869244 4.953818 5.683909 37 H 8.578925 6.487865 6.781087 6.303469 7.067094 38 H 10.039244 8.262424 8.510270 8.263388 8.882996 39 H 8.601661 7.243082 6.914383 7.064447 7.216409 40 H 6.851534 5.129212 4.619238 4.608385 4.789564 41 H 3.912758 3.807850 2.725412 3.871173 3.833177 42 H 5.363153 6.108957 5.433878 6.185458 6.094012 43 H 4.887353 5.066488 4.698357 5.102195 5.371862 44 H 2.733729 1.090368 2.190344 2.807932 4.226851 45 H 3.309043 1.090315 2.180518 2.761885 4.198652 46 H 6.023372 4.220511 2.781777 2.169510 1.092032 47 H 6.795339 4.715393 3.510905 2.171533 1.092348 48 H 5.800470 4.242382 2.824858 2.173982 1.092277 16 17 18 19 20 16 C 0.000000 17 C 2.431310 0.000000 18 C 2.226559 1.365993 0.000000 19 C 7.734898 6.613665 5.702198 0.000000 20 C 3.596573 2.537511 1.474677 4.227602 0.000000 21 C 4.716935 3.034776 2.503546 3.719587 1.400248 22 C 5.972917 4.411630 3.775462 2.453551 2.420879 23 C 6.316443 5.202719 4.266767 1.435438 2.792164 24 C 5.538481 4.939347 3.764798 2.453796 2.421010 25 C 4.155869 3.756633 2.486852 3.720113 1.399862 26 C 3.866642 6.243140 5.748608 10.259002 6.749669 27 C 4.882220 7.240947 6.555062 10.498581 7.364219 28 C 6.137891 8.534806 7.909096 11.834442 8.745739 29 C 6.585738 8.991415 8.551402 12.879944 9.539376 30 C 5.874184 8.214116 7.955373 12.694241 9.079989 31 C 4.527782 6.848293 6.598248 11.451484 7.747387 32 H 6.812062 8.021250 7.118937 8.895966 7.198826 33 H 5.697772 7.609092 7.193426 11.234957 8.049742 34 H 2.453058 4.195363 3.175598 7.072125 3.772425 35 H 2.120049 4.267303 4.329116 9.790064 5.699089 36 H 3.489713 1.079779 2.208776 6.611395 2.940063 37 H 4.822889 2.753566 2.729223 4.584746 2.161136 38 H 6.859521 5.077132 4.648615 2.675367 3.403675 39 H 6.179926 5.875686 4.633381 2.675758 3.403980 40 H 3.778652 4.023019 2.686505 4.593608 2.150935 41 H 4.904140 7.143553 6.283618 9.740683 6.905716 42 H 7.650927 10.059223 9.629245 13.898604 10.611277 43 H 6.517775 8.773175 8.654888 13.585978 9.854578 44 H 3.356363 5.095728 4.951295 9.788037 6.059541 45 H 2.579437 3.930842 3.509019 8.030035 4.423374 46 H 2.771823 4.805838 4.202455 8.590610 5.102933 47 H 2.697429 4.501058 4.416725 9.468515 5.611708 48 H 3.440357 5.716483 5.412523 10.249765 6.538533 21 22 23 24 25 21 C 0.000000 22 C 1.385601 0.000000 23 C 2.407634 1.399688 0.000000 24 C 2.789237 2.426707 1.399143 0.000000 25 C 2.414395 2.789160 2.407571 1.386120 0.000000 26 C 8.005957 9.042547 8.998231 7.904941 6.702748 27 C 8.679049 9.581340 9.337900 8.132110 7.056919 28 C 10.062247 10.964644 10.698424 9.472490 8.421709 29 C 10.818421 11.820505 11.681157 10.510688 9.378408 30 C 10.293849 11.396474 11.419715 10.343348 9.121447 31 C 8.937351 10.064410 10.147828 9.122092 7.867788 32 H 7.957068 8.390694 8.114934 7.366063 6.877782 33 H 9.046886 10.005242 10.067588 9.182842 8.135398 34 H 5.091813 5.978466 5.818422 4.709339 3.526953 35 H 6.793380 8.061472 8.385728 7.534696 6.162448 36 H 2.942631 4.261976 5.272397 5.281500 4.281302 37 H 1.084398 2.133403 3.385691 3.873400 3.401978 38 H 2.146851 1.083862 2.157578 3.408482 3.872997 39 H 3.873211 3.408591 2.157019 1.083981 2.147638 40 H 3.395687 3.872712 3.390752 2.142444 1.083569 41 H 8.239232 9.026595 8.651219 7.392686 6.419334 42 H 11.896424 12.887363 12.720011 11.529896 10.419542 43 H 11.021437 12.176234 12.282831 11.252802 9.998162 44 H 6.996865 8.149214 8.469570 7.717651 6.493485 45 H 5.341697 6.429161 6.724722 6.024347 4.851590 46 H 6.461669 7.448826 7.319213 6.159549 4.928063 47 H 6.817030 7.974611 8.117510 7.145033 5.828661 48 H 7.844150 8.946299 8.938151 7.824764 6.542677 26 27 28 29 30 26 C 0.000000 27 C 1.393749 0.000000 28 C 2.405791 1.385308 0.000000 29 C 2.825209 2.428902 1.384949 0.000000 30 C 2.443018 2.785968 2.380734 1.390394 0.000000 31 C 1.394882 2.378963 2.720501 2.394065 1.384310 32 H 5.559935 5.492968 6.270505 7.037932 7.091352 33 H 3.049761 3.543408 3.918211 3.899790 3.446026 34 H 3.196774 3.609143 4.993484 5.876984 5.634940 35 H 2.758445 4.040149 4.998683 5.055734 4.099502 36 H 7.296788 8.316138 9.604965 10.031207 9.209428 37 H 8.304618 9.118419 10.487237 11.129033 10.480132 38 H 10.013870 10.597476 11.981660 12.807391 12.337640 39 H 8.132012 8.174747 9.462078 10.593078 10.567361 40 H 5.898327 6.137705 7.480764 8.486360 8.320417 41 H 2.146034 1.081634 2.145995 3.402901 3.867496 42 H 3.908188 3.404874 2.147691 1.083161 2.162226 43 H 3.410123 3.868862 3.377270 2.162207 1.083386 44 H 2.752624 3.992852 4.928402 4.987658 4.058988 45 H 3.461356 4.469147 5.690066 6.121640 5.430968 46 H 3.332384 3.678416 4.770651 5.476095 5.248261 47 H 4.010177 4.743006 5.666729 5.989929 5.425489 48 H 2.668752 3.205892 3.956671 4.270903 3.875568 31 32 33 34 35 31 C 0.000000 32 H 6.400043 0.000000 33 H 2.983939 4.162712 0.000000 34 H 4.434780 5.025112 4.939663 0.000000 35 H 2.823859 7.125633 4.718040 3.490946 0.000000 36 H 7.845952 8.835317 8.537922 5.235590 5.212377 37 H 9.101473 8.414825 9.218536 5.622289 6.806270 38 H 10.990939 9.137167 10.836978 6.999186 8.928243 39 H 9.422573 7.413944 9.463018 4.995965 8.072194 40 H 7.124771 6.524841 7.563183 2.752410 5.623860 41 H 3.367020 5.154851 4.126347 3.169551 4.522639 42 H 3.386795 7.796390 4.661791 6.930398 6.063020 43 H 2.135602 7.883918 3.961916 6.556511 4.572199 44 H 2.821628 5.160997 2.696262 3.633671 2.562673 45 H 4.113836 4.605326 3.796732 2.539846 3.070275 46 H 4.258921 7.389779 6.180098 2.647925 3.061401 47 H 4.432660 8.586445 6.758232 3.889104 2.512496 48 H 3.076725 7.833396 5.640760 3.742938 2.474021 36 37 38 39 40 36 H 0.000000 37 H 2.336600 0.000000 38 H 4.726901 2.457387 0.000000 39 H 6.291862 4.957340 4.303469 0.000000 40 H 4.747485 4.298099 4.956557 2.472113 0.000000 41 H 8.219289 8.790109 10.065043 7.332834 5.455417 42 H 11.095132 12.212103 13.878755 11.571520 9.507791 43 H 9.719440 11.124023 13.085634 11.529209 9.238654 44 H 5.985821 7.000234 8.945410 8.242348 6.075937 45 H 4.836360 5.447366 7.241169 6.598908 4.561292 46 H 5.816699 6.899151 8.475766 6.380806 4.040721 47 H 5.393027 7.007437 8.908432 7.556051 5.157855 48 H 6.714300 8.125851 9.936798 8.085806 5.700254 41 42 43 44 45 41 H 0.000000 42 H 4.287891 0.000000 43 H 4.950474 2.518494 0.000000 44 H 4.475664 5.984608 4.538785 0.000000 45 H 4.538512 7.176806 6.087518 1.771954 0.000000 46 H 3.518040 6.435967 6.082687 4.762079 4.411312 47 H 4.911890 6.909379 6.005907 4.906906 4.853004 48 H 3.563917 5.172134 4.573750 4.424121 4.756247 46 47 48 46 H 0.000000 47 H 1.775962 0.000000 48 H 1.774634 1.771162 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2319115 0.0729732 0.0655469 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.4759678520 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4335116854 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-13308.chk" B after Tr= -0.000013 0.000004 -0.000005 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 5.77D-15 for 918. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 3666 3516. Iteration 1 A^-1*A deviation from unit magnitude is 5.77D-15 for 3643. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 3666 3516. Error on total polarization charges = 0.01037 SCF Done: E(RwB97XD) = -1794.99735037 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 -0.000000135 0.000001692 0.000001202 2 9 0.000000406 0.000001957 0.000001296 3 9 -0.000001923 -0.000000462 -0.000000467 4 8 -0.000000775 -0.000000503 0.000000252 5 7 0.000001574 -0.000000424 0.000000501 6 7 0.000001522 -0.000001785 -0.000001208 7 7 0.000002397 -0.000001363 -0.000000686 8 7 0.000000294 0.000000307 0.000000551 9 7 -0.000000231 -0.000002903 -0.000001361 10 6 0.000001770 -0.000001352 -0.000000303 11 6 0.000002029 -0.000000476 0.000000296 12 6 0.000001321 0.000000334 0.000000572 13 6 0.000000317 0.000000870 0.000000423 14 6 -0.000001203 0.000001076 0.000000538 15 6 -0.000001612 0.000001252 0.000000439 16 6 -0.000000287 0.000001139 0.000000518 17 6 0.000000385 0.000001695 0.000001106 18 6 -0.000000158 0.000000361 -0.000000434 19 6 -0.000000191 -0.000002648 -0.000002771 20 6 -0.000000024 -0.000000225 -0.000000570 21 6 0.000000356 -0.000000598 0.000000148 22 6 0.000000504 -0.000000894 -0.000000574 23 6 0.000000299 -0.000001827 -0.000000947 24 6 -0.000000562 -0.000001958 -0.000000772 25 6 -0.000000529 -0.000000737 -0.000000701 26 6 -0.000000241 0.000000633 0.000000298 27 6 -0.000001003 -0.000000011 -0.000000074 28 6 -0.000000513 -0.000000178 -0.000000737 29 6 -0.000000942 0.000000871 0.000000508 30 6 -0.000000450 0.000001334 0.000001015 31 6 -0.000000147 0.000001262 0.000000348 32 1 0.000002282 -0.000002411 -0.000001060 33 1 0.000001637 0.000000071 0.000000372 34 1 -0.000000443 -0.000000318 -0.000000647 35 1 -0.000000265 0.000001694 0.000001051 36 1 0.000000309 0.000001542 0.000000929 37 1 0.000001044 0.000000113 0.000000309 38 1 0.000000862 -0.000001078 -0.000000527 39 1 -0.000001080 -0.000002198 -0.000001653 40 1 -0.000001090 -0.000001063 -0.000000786 41 1 -0.000001109 -0.000000662 -0.000000642 42 1 -0.000000950 0.000000813 0.000000244 43 1 0.000000018 0.000001946 0.000001194 44 1 0.000001349 0.000000813 0.000000910 45 1 0.000001113 0.000000037 0.000000379 46 1 -0.000001967 0.000000737 0.000000090 47 1 -0.000002016 0.000001954 0.000000773 48 1 -0.000001943 0.000001574 0.000000659 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002903 RMS 0.000001111 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000001335 RMS 0.000000212 Search for a local minimum. Step number 74 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 43 42 45 44 46 47 48 49 50 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= -1.12D-10 DEPred=-1.90D-10 R= 5.89D-01 Trust test= 5.89D-01 RLast= 1.07D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 0 -1 -1 -1 -1 0 0 -1 0 -1 0 0 -1 0 ITU= -1 0 -1 0 -1 0 1 -1 0 0 0 0 0 -1 0 0 -1 -1 0 -1 ITU= -1 0 -1 -1 0 0 -1 0 -1 0 0 0 -1 0 0 0 -1 0 0 0 ITU= 0 0 0 -1 0 1 -1 1 1 1 0 -1 0 0 Eigenvalues --- 0.00008 0.00246 0.00400 0.00476 0.00613 Eigenvalues --- 0.00767 0.00800 0.01148 0.01500 0.01718 Eigenvalues --- 0.01785 0.01824 0.01889 0.01951 0.02105 Eigenvalues --- 0.02126 0.02152 0.02160 0.02167 0.02193 Eigenvalues --- 0.02212 0.02230 0.02241 0.02259 0.02265 Eigenvalues --- 0.02342 0.02377 0.02442 0.02588 0.02655 Eigenvalues --- 0.02687 0.03237 0.03641 0.04199 0.04474 Eigenvalues --- 0.04658 0.05017 0.05046 0.05409 0.05488 Eigenvalues --- 0.05613 0.05967 0.06357 0.06511 0.06893 Eigenvalues --- 0.07860 0.08515 0.08779 0.09391 0.11776 Eigenvalues --- 0.13132 0.14098 0.15011 0.15334 0.15418 Eigenvalues --- 0.15711 0.15758 0.15928 0.15981 0.15989 Eigenvalues --- 0.16031 0.16054 0.16234 0.16388 0.18439 Eigenvalues --- 0.19008 0.19431 0.20184 0.20989 0.21332 Eigenvalues --- 0.21955 0.22108 0.22541 0.22755 0.23030 Eigenvalues --- 0.23587 0.24012 0.24286 0.24797 0.25004 Eigenvalues --- 0.25119 0.25388 0.25747 0.27364 0.28778 Eigenvalues --- 0.29190 0.29919 0.30143 0.30949 0.31952 Eigenvalues --- 0.32615 0.33057 0.34255 0.34388 0.34606 Eigenvalues --- 0.34851 0.34905 0.35283 0.35378 0.35473 Eigenvalues --- 0.35528 0.35570 0.35608 0.35645 0.35855 Eigenvalues --- 0.36011 0.36223 0.36517 0.36688 0.37608 Eigenvalues --- 0.38610 0.39605 0.41133 0.41425 0.42060 Eigenvalues --- 0.42892 0.43330 0.43853 0.44972 0.45855 Eigenvalues --- 0.46093 0.46440 0.47153 0.47369 0.47925 Eigenvalues --- 0.48522 0.49007 0.49867 0.51058 0.52062 Eigenvalues --- 0.52666 0.53129 0.55234 0.57102 0.61024 Eigenvalues --- 0.63488 0.67542 1.27776 Eigenvalue 1 is 7.55D-05 Eigenvector: D33 D36 D34 D37 D35 1 0.24493 0.23489 0.22998 0.21993 0.21487 D38 D30 D31 D57 D32 1 0.20482 0.20000 0.18505 0.17110 0.16994 En-DIIS/RFO-DIIS IScMMF= 0 using points: 74 73 72 71 70 RFO step: Lambda=-3.16317765D-11. DidBck=T Rises=F RFO-DIIS coefs: 0.07089 0.06790 0.16711 0.30823 0.38587 Iteration 1 RMS(Cart)= 0.00001608 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27539 0.00000 0.00000 0.00000 0.00000 3.27539 R2 3.24657 0.00000 0.00000 0.00000 0.00000 3.24657 R3 2.55986 0.00000 0.00000 0.00000 0.00000 2.55986 R4 2.54146 0.00000 0.00000 0.00000 0.00000 2.54146 R5 2.65406 0.00000 0.00000 0.00000 0.00000 2.65406 R6 1.84110 0.00000 0.00000 0.00000 0.00000 1.84110 R7 2.55558 0.00000 0.00000 0.00000 0.00000 2.55558 R8 2.54013 0.00000 0.00000 0.00000 0.00000 2.54013 R9 2.73568 0.00000 0.00000 0.00000 0.00000 2.73568 R10 2.49454 0.00000 0.00000 0.00000 0.00000 2.49454 R11 2.56897 0.00000 0.00000 0.00000 0.00000 2.56897 R12 2.49730 0.00000 0.00000 0.00000 0.00000 2.49730 R13 2.46222 0.00000 0.00000 0.00000 0.00000 2.46222 R14 2.60716 0.00000 0.00000 0.00000 0.00000 2.60716 R15 2.19181 0.00000 0.00000 0.00000 0.00000 2.19181 R16 2.04249 0.00000 0.00000 0.00000 0.00000 2.04249 R17 2.04181 0.00000 0.00000 0.00000 0.00000 2.04181 R18 2.93579 0.00000 0.00000 0.00000 0.00000 2.93579 R19 2.06050 0.00000 0.00000 0.00000 0.00000 2.06050 R20 2.06040 0.00000 0.00000 0.00000 0.00000 2.06040 R21 2.95522 0.00000 0.00000 0.00000 0.00000 2.95522 R22 2.88413 0.00000 0.00000 0.00000 0.00000 2.88413 R23 2.90171 0.00000 0.00000 0.00000 0.00000 2.90171 R24 2.84683 0.00000 0.00000 0.00000 0.00000 2.84683 R25 2.06379 0.00000 0.00000 0.00000 0.00000 2.06379 R26 2.06364 0.00000 0.00000 0.00000 0.00000 2.06364 R27 2.06424 0.00000 0.00000 0.00000 0.00000 2.06424 R28 2.06410 0.00000 0.00000 0.00000 0.00000 2.06410 R29 2.58135 0.00000 0.00000 0.00000 0.00000 2.58135 R30 2.04049 0.00000 0.00000 0.00000 0.00000 2.04049 R31 2.78674 0.00000 0.00000 0.00000 0.00000 2.78674 R32 2.71259 0.00000 0.00000 0.00000 0.00000 2.71258 R33 2.64609 0.00000 0.00000 0.00000 0.00000 2.64609 R34 2.64535 0.00000 0.00000 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Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000074 0.000006 NO RMS Displacement 0.000016 0.000004 NO Predicted change in Energy=-5.775095D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992907 7.927680 6.677240 2 9 0 -2.007021 10.812342 2.835663 3 9 0 2.412026 9.469458 -0.000117 4 8 0 1.072981 8.393423 4.471204 5 7 0 1.117258 11.169685 5.084436 6 7 0 2.151771 10.906535 5.914740 7 7 0 2.699664 12.550837 4.462370 8 7 0 -0.511389 7.358181 6.486222 9 7 0 3.789807 4.281911 11.978595 10 6 0 3.071519 11.759308 5.503179 11 6 0 1.464078 12.145301 4.227286 12 6 0 -0.104882 10.396132 5.145313 13 6 0 -0.064486 9.169017 4.193428 14 6 0 -1.365203 8.319442 4.372157 15 6 0 -1.373773 7.104242 3.433527 16 6 0 -1.499389 7.859303 5.800354 17 6 0 -2.209266 7.235654 8.040534 18 6 0 -0.890950 7.007098 7.765325 19 6 0 2.997861 4.744264 11.268438 20 6 0 0.109685 6.428976 8.681393 21 6 0 -0.108394 6.398456 10.064218 22 6 0 0.832829 5.843620 10.916360 23 6 0 2.017520 5.316186 10.389622 24 6 0 2.251288 5.348935 9.010535 25 6 0 1.300603 5.902600 8.167338 26 6 0 0.062453 9.652384 2.751352 27 6 0 1.187975 9.325460 1.997128 28 6 0 1.313252 9.799690 0.701562 29 6 0 0.352934 10.600284 0.105808 30 6 0 -0.775605 10.932592 0.846868 31 6 0 -0.899271 10.457751 2.141296 32 1 0 4.042596 11.816633 5.974275 33 1 0 0.794610 12.524701 3.468802 34 1 0 0.904676 7.946517 5.320408 35 1 0 -2.219801 8.957037 4.135844 36 1 0 -2.757784 7.022036 8.945751 37 1 0 -1.011571 6.825576 10.485833 38 1 0 0.658243 5.825465 11.985914 39 1 0 3.170008 4.940443 8.605436 40 1 0 1.475423 5.924268 7.098184 41 1 0 1.961286 8.705435 2.430132 42 1 0 0.485437 10.953827 -0.909420 43 1 0 -1.558930 11.555871 0.432561 44 1 0 -0.946211 11.045162 4.900712 45 1 0 -0.210276 10.061424 6.177616 46 1 0 -0.494601 6.482321 3.614651 47 1 0 -2.270383 6.502889 3.599931 48 1 0 -1.365049 7.426656 2.389955 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.904177 0.000000 3 F 8.727970 5.419683 0.000000 4 O 4.649188 4.244123 4.789948 0.000000 5 N 5.471844 3.865980 5.515422 2.843528 0.000000 6 N 5.993554 5.175436 6.092491 3.092461 1.352357 7 N 7.660586 5.274602 5.430600 4.464333 2.190560 8 N 2.553184 5.243542 7.421350 2.764462 4.375507 9 N 9.348861 12.642901 13.126251 8.980345 10.105116 10 C 7.268910 5.814117 5.997050 4.048248 2.083779 11 C 6.607216 3.970129 5.092119 3.780085 1.344179 12 C 4.096430 3.020902 5.802500 2.419221 1.447660 13 C 4.035577 2.884006 4.879466 1.404470 2.488592 14 C 2.848912 2.997882 5.891246 2.441316 3.846276 15 C 3.717703 3.808996 5.631735 2.953873 5.045648 16 C 1.733262 4.215155 7.178944 2.944319 4.279955 17 C 1.718012 6.318567 9.539302 4.985348 5.939771 18 C 2.539611 6.326695 8.790617 4.078009 5.342958 19 C 8.191614 11.531787 12.233192 7.951347 9.113977 20 C 3.986078 7.607029 9.482294 4.744753 6.035530 21 C 4.704313 8.679815 10.820093 6.054531 7.004647 22 C 6.078627 9.902051 11.610772 6.935359 7.903113 23 C 6.760625 10.171871 11.196069 6.737151 7.951032 24 C 6.292518 9.279605 9.909410 5.591319 7.112061 25 C 4.975497 7.966976 8.981372 4.462893 6.105742 26 C 5.265208 2.373886 3.622780 2.358822 2.976256 27 C 6.429386 3.622425 2.346918 2.646312 3.596893 28 C 7.599746 4.074808 1.344884 4.030573 4.596182 29 C 7.843543 3.614757 2.351563 4.944228 5.069039 30 C 6.923811 2.342254 3.608204 4.795880 4.647164 31 C 5.599942 1.354619 4.065349 3.685064 3.638037 32 H 8.069474 6.888930 6.622789 4.774537 3.125373 33 H 6.765497 3.343976 4.897340 4.260254 2.133177 34 H 4.127045 4.781725 5.735803 0.974268 3.238778 35 H 2.848852 2.275500 6.230776 3.357461 4.114803 36 H 2.453899 7.229332 10.618162 6.047895 6.865034 37 H 4.432348 8.683912 11.343116 6.555857 7.251089 38 H 6.777332 10.756378 12.649876 7.952187 8.740811 39 H 7.114987 9.724768 9.754079 5.780352 7.444104 40 H 4.914959 7.361370 7.989460 3.627632 5.630086 41 H 6.571670 4.511206 2.587085 2.247757 3.718903 42 H 8.877716 4.500891 2.596523 5.987654 6.030930 43 H 7.363156 2.555097 4.506531 5.765299 5.380620 44 H 4.130823 2.333228 6.146440 3.360556 2.075371 45 H 3.541965 3.867922 6.737304 2.709395 2.045881 46 H 4.208330 4.652238 5.517066 2.615971 5.170082 47 H 3.467261 4.384616 6.609526 3.938441 5.954734 48 H 4.613215 3.474716 4.914447 3.348167 5.237590 6 7 8 9 10 6 N 0.000000 7 N 2.261260 0.000000 8 N 4.473234 6.431991 0.000000 9 N 9.129027 11.227519 7.624295 0.000000 10 C 1.320054 1.359439 5.759646 9.917582 0.000000 11 C 2.203398 1.321513 5.649936 11.283825 2.088243 12 C 2.438240 3.602033 3.345509 9.962231 3.475031 13 C 3.300558 4.376021 2.955631 9.967357 4.273124 14 C 4.630520 5.868218 2.474327 10.036617 5.726814 15 C 5.748331 6.878721 3.182316 10.375273 6.761192 16 C 4.757066 6.436827 1.302952 8.885043 6.015942 17 C 6.083832 8.071680 2.305143 7.760271 7.401913 18 C 5.280949 7.384786 1.379648 6.862053 6.588017 19 C 8.206798 10.361181 6.482051 1.159858 9.080446 20 C 5.645619 7.873076 2.463316 5.387461 6.876478 21 C 6.530642 8.781667 3.726329 4.831208 7.723579 22 C 7.238018 9.493462 4.871030 3.508703 8.325241 23 C 7.162024 9.377516 5.079532 2.595296 8.154880 24 C 6.362450 8.529610 4.247542 3.509268 7.353042 25 C 5.553201 7.738424 2.868480 4.832024 6.673449 26 C 3.993140 4.275920 4.420624 11.308278 4.589788 27 C 4.333173 4.331937 5.187484 11.482012 4.665163 28 C 5.394946 4.861545 6.538545 12.796511 5.476050 29 C 6.088785 5.318969 7.208882 13.881535 6.153507 30 C 5.852652 5.269541 6.681957 13.747360 6.096315 31 C 4.873309 4.766626 5.351277 12.526009 5.363159 32 H 2.099296 2.151366 6.393642 9.637832 1.080837 33 H 3.231557 2.148742 6.124001 12.220122 3.147830 34 H 3.266524 5.015772 1.926267 8.129255 4.389304 35 H 5.106433 6.101078 3.316518 10.930734 6.141693 36 H 6.955579 8.969509 3.347920 7.718638 8.262798 37 H 6.896075 9.101318 4.065801 5.634873 8.114196 38 H 8.056491 10.295715 5.827853 3.491318 9.113740 39 H 6.623511 8.677806 4.887658 3.492280 7.492037 40 H 5.165362 7.235862 2.525475 5.645540 6.256138 41 H 4.125968 4.411610 4.937720 10.681021 4.472401 42 H 7.024818 6.025726 8.283590 14.884027 6.961182 43 H 6.651709 5.946843 7.440750 14.657093 6.869760 44 H 3.262662 3.968830 4.036922 10.875102 4.124940 45 H 2.522416 4.196069 2.737413 9.113441 3.756042 46 H 5.645118 6.910053 3.002221 9.651607 6.643067 47 H 6.656266 7.875458 3.486583 10.576420 7.732284 48 H 6.074676 6.861051 4.184833 11.331548 6.938817 11 12 13 14 15 11 C 0.000000 12 C 2.522697 0.000000 13 C 3.346031 1.553554 0.000000 14 C 4.760568 2.549278 1.563837 0.000000 15 C 5.839154 3.921331 2.560269 1.535517 0.000000 16 C 5.443019 2.968035 2.521212 1.506480 2.487522 17 C 7.220730 4.774867 4.810218 3.917145 4.683997 18 C 6.668208 4.355217 4.256217 3.668890 4.359705 19 C 10.329843 8.891754 8.888879 8.909373 9.277203 20 C 7.372232 5.318667 5.261177 4.931396 5.495154 21 C 8.340783 6.338537 6.491850 6.137533 6.787148 22 C 9.211588 7.410105 7.553890 7.334005 7.902597 23 C 9.215068 7.603500 7.587613 7.528097 7.942623 24 C 8.348040 6.779800 6.569655 6.589194 6.879331 25 C 7.383904 5.594627 5.322115 5.229823 5.568231 26 C 3.218317 2.512411 1.526217 2.538099 3.003521 27 C 3.605737 3.567757 2.533153 3.629264 3.682337 28 C 4.237377 4.702528 3.806446 4.778967 4.684995 29 C 4.539636 5.064374 4.351023 5.133807 5.126163 30 C 4.232501 4.383411 3.849072 4.427623 4.658850 31 C 3.575555 3.107888 2.562995 3.125091 3.625057 32 H 3.131892 4.461679 5.200905 6.636371 7.615713 33 H 1.080477 2.854922 3.538890 4.813008 5.838193 34 H 4.374657 2.655274 1.924542 2.488092 3.075886 35 H 4.872817 2.750073 2.166480 1.092112 2.154498 36 H 8.144683 5.732865 5.869238 4.953817 5.683912 37 H 8.578911 6.487843 6.781080 6.303469 7.067097 38 H 10.039223 8.262396 8.510260 8.263386 8.882999 39 H 8.601649 7.243059 6.914377 7.064448 7.216413 40 H 6.851528 5.129195 4.619234 4.608388 4.789568 41 H 3.912755 3.807849 2.725412 3.871173 3.833176 42 H 5.363124 6.108952 5.433877 6.185460 6.094027 43 H 4.887325 5.066486 4.698356 5.102197 5.371879 44 H 2.733734 1.090368 2.190345 2.807930 4.226853 45 H 3.309046 1.090314 2.180516 2.761890 4.198651 46 H 6.023378 4.220512 2.781783 2.169511 1.092032 47 H 6.795335 4.715394 3.510905 2.171532 1.092348 48 H 5.800461 4.242382 2.824854 2.173981 1.092277 16 17 18 19 20 16 C 0.000000 17 C 2.431310 0.000000 18 C 2.226558 1.365993 0.000000 19 C 7.734899 6.613665 5.702198 0.000000 20 C 3.596572 2.537511 1.474677 4.227602 0.000000 21 C 4.716935 3.034776 2.503547 3.719586 1.400249 22 C 5.972916 4.411630 3.775462 2.453549 2.420880 23 C 6.316444 5.202719 4.266768 1.435438 2.792165 24 C 5.538483 4.939348 3.764799 2.453797 2.421011 25 C 4.155870 3.756634 2.486852 3.720114 1.399861 26 C 3.866640 6.243135 5.748603 10.258997 6.749664 27 C 4.882220 7.240946 6.555061 10.498583 7.364219 28 C 6.137893 8.534806 7.909097 11.834446 8.745741 29 C 6.585738 8.991412 8.551400 12.879943 9.539373 30 C 5.874181 8.214108 7.955367 12.694234 9.079982 31 C 4.527779 6.848284 6.598240 11.451475 7.747378 32 H 6.812071 8.021258 7.118944 8.895957 7.198828 33 H 5.697764 7.609075 7.193411 11.234939 8.049726 34 H 2.453056 4.195360 3.175595 7.072122 3.772421 35 H 2.120050 4.267303 4.329116 9.790064 5.699088 36 H 3.489712 1.079779 2.208778 6.611397 2.940065 37 H 4.822890 2.753566 2.729224 4.584744 2.161136 38 H 6.859520 5.077132 4.648615 2.675365 3.403675 39 H 6.179927 5.875687 4.633381 2.675762 3.403980 40 H 3.778654 4.023020 2.686506 4.593609 2.150935 41 H 4.904142 7.143554 6.283620 9.740689 6.905718 42 H 7.650928 10.059221 9.629243 13.898604 10.611275 43 H 6.517773 8.773167 8.654881 13.585969 9.854570 44 H 3.356346 5.095698 4.951264 9.788000 6.059507 45 H 2.579434 3.930827 3.508995 8.029994 4.423342 46 H 2.771818 4.805832 4.202449 8.590610 5.102928 47 H 2.697434 4.501070 4.416737 9.468535 5.611723 48 H 3.440356 5.716487 5.412522 10.249764 6.538531 21 22 23 24 25 21 C 0.000000 22 C 1.385601 0.000000 23 C 2.407635 1.399689 0.000000 24 C 2.789237 2.426707 1.399143 0.000000 25 C 2.414395 2.789160 2.407571 1.386120 0.000000 26 C 8.005951 9.042539 8.998225 7.904938 6.702745 27 C 8.679048 9.581338 9.337900 8.132114 7.056922 28 C 10.062246 10.964643 10.698425 9.472496 8.421715 29 C 10.818416 11.820498 11.681154 10.510689 9.378410 30 C 10.293839 11.396463 11.419708 10.343345 9.121444 31 C 8.937340 10.064398 10.147819 9.122087 7.867783 32 H 7.957072 8.390691 8.114927 7.366056 6.877778 33 H 9.046867 10.005220 10.067569 9.182829 8.135385 34 H 5.091811 5.978463 5.818419 4.709336 3.526949 35 H 6.793379 8.061471 8.385727 7.534697 6.162449 36 H 2.942633 4.261979 5.272401 5.281503 4.281305 37 H 1.084398 2.133402 3.385691 3.873400 3.401978 38 H 2.146850 1.083862 2.157579 3.408483 3.872996 39 H 3.873211 3.408592 2.157019 1.083981 2.147638 40 H 3.395687 3.872711 3.390751 2.142443 1.083569 41 H 8.239235 9.026597 8.651222 7.392692 6.419339 42 H 11.896419 12.887357 12.720009 11.529899 10.419545 43 H 11.021425 12.176221 12.282822 11.252798 9.998158 44 H 6.996828 8.149174 8.469533 7.717619 6.493455 45 H 5.341666 6.429124 6.724683 6.024308 4.851553 46 H 6.461664 7.448822 7.319211 6.159549 4.928061 47 H 6.817046 7.974628 8.117529 7.145051 5.828678 48 H 7.844150 8.946298 8.938150 7.824762 6.542675 26 27 28 29 30 26 C 0.000000 27 C 1.393748 0.000000 28 C 2.405792 1.385308 0.000000 29 C 2.825208 2.428901 1.384949 0.000000 30 C 2.443018 2.785968 2.380735 1.390395 0.000000 31 C 1.394882 2.378963 2.720502 2.394065 1.384310 32 H 5.559923 5.492950 6.270476 7.037898 7.091325 33 H 3.049752 3.543403 3.918199 3.899767 3.446001 34 H 3.196774 3.609145 4.993488 5.876985 5.634940 35 H 2.758443 4.040146 4.998682 5.055731 4.099498 36 H 7.296783 8.316137 9.604964 10.031202 9.209419 37 H 8.304611 9.118418 10.487236 11.129026 10.480120 38 H 10.013861 10.597473 11.981657 12.807382 12.337626 39 H 8.132010 8.174752 9.462085 10.593082 10.567360 40 H 5.898329 6.137712 7.480773 8.486367 8.320420 41 H 2.146034 1.081634 2.145996 3.402901 3.867496 42 H 3.908187 3.404873 2.147690 1.083161 2.162227 43 H 3.410123 3.868862 3.377271 2.162207 1.083386 44 H 2.752631 3.992860 4.928411 4.987665 4.058994 45 H 3.461354 4.469142 5.690062 6.121636 5.430967 46 H 3.332401 3.678435 4.770677 5.476122 5.248286 47 H 4.010178 4.743008 5.666734 5.989936 5.425495 48 H 2.668752 3.205886 3.956673 4.270915 3.875584 31 32 33 34 35 31 C 0.000000 32 H 6.400026 0.000000 33 H 2.983921 4.162712 0.000000 34 H 4.434779 5.025125 4.939668 0.000000 35 H 2.823856 7.125639 4.718034 3.490945 0.000000 36 H 7.845942 8.835327 8.537903 5.235589 5.212376 37 H 9.101461 8.414833 9.218516 5.622289 6.806270 38 H 10.990924 9.137163 10.836954 6.999183 8.928241 39 H 9.422569 7.413933 9.463007 4.995961 8.072195 40 H 7.124772 6.524839 7.563177 2.752405 5.623863 41 H 3.367020 5.154837 4.126349 3.169554 4.522637 42 H 3.386795 7.796350 4.661766 6.930399 6.063017 43 H 2.135602 7.883887 3.961886 6.556511 4.572198 44 H 2.821636 5.160998 2.696268 3.633665 2.562678 45 H 4.113838 4.605326 3.796735 2.539834 3.070292 46 H 4.258940 7.389781 6.180104 2.647915 3.061401 47 H 4.432662 8.586448 6.758224 3.889100 2.512490 48 H 3.076738 7.833382 5.640753 3.742921 2.474024 36 37 38 39 40 36 H 0.000000 37 H 2.336602 0.000000 38 H 4.726903 2.457386 0.000000 39 H 6.291864 4.957340 4.303470 0.000000 40 H 4.747487 4.298100 4.956556 2.472112 0.000000 41 H 8.219291 8.790112 10.065044 7.332841 5.455425 42 H 11.095128 12.212096 13.878747 11.571526 9.507800 43 H 9.719430 11.124009 13.085617 11.529207 9.238657 44 H 5.985789 7.000196 8.945367 8.242319 6.075915 45 H 4.836347 5.447341 7.241133 6.598870 4.561260 46 H 5.816692 6.899146 8.475762 6.380806 4.040720 47 H 5.393038 7.007452 8.908449 7.556068 5.157871 48 H 6.714304 8.125853 9.936798 8.085802 5.700252 41 42 43 44 45 41 H 0.000000 42 H 4.287891 0.000000 43 H 4.950474 2.518493 0.000000 44 H 4.475670 5.984614 4.538791 0.000000 45 H 4.538504 7.176801 6.087519 1.771954 0.000000 46 H 3.518054 6.435998 6.082713 4.762081 4.411304 47 H 4.911890 6.909388 6.005916 4.906904 4.853006 48 H 3.563902 5.172148 4.573773 4.424128 4.756246 46 47 48 46 H 0.000000 47 H 1.775962 0.000000 48 H 1.774635 1.771162 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2319121 0.0729733 0.0655470 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.4772696635 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4348134376 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-13308.chk" B after Tr= 0.000015 -0.000002 0.000003 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 6.33D-15 for 3651. Iteration 1 A*A^-1 deviation from orthogonality is 2.18D-15 for 3655 3551. Iteration 1 A^-1*A deviation from unit magnitude is 6.11D-15 for 3651. Iteration 1 A^-1*A deviation from orthogonality is 3.05D-15 for 3042 2472. Error on total polarization charges = 0.01037 SCF Done: E(RwB97XD) = -1794.99735037 A.U. after 4 cycles NFock= 4 Conv=0.28D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000038 0.000002046 0.000001307 2 9 0.000000304 0.000001865 0.000001161 3 9 -0.000001364 -0.000000633 -0.000000850 4 8 -0.000000350 -0.000000259 -0.000000623 5 7 0.000001458 -0.000000365 -0.000000164 6 7 0.000001740 -0.000001081 -0.000000100 7 7 0.000002185 -0.000001161 -0.000000338 8 7 -0.000000534 0.000000489 0.000000090 9 7 -0.000000118 -0.000003082 -0.000001886 10 6 0.000002057 -0.000001961 -0.000000808 11 6 0.000001508 -0.000000854 0.000000253 12 6 0.000001115 0.000000162 0.000000366 13 6 -0.000000361 0.000000672 0.000000088 14 6 -0.000000315 0.000001307 0.000000638 15 6 -0.000001674 0.000001449 0.000000567 16 6 -0.000000106 0.000000897 0.000000716 17 6 0.000000115 0.000001143 0.000000644 18 6 0.000000038 0.000000437 0.000000416 19 6 0.000000064 -0.000002529 -0.000001944 20 6 -0.000000051 -0.000000322 -0.000000040 21 6 0.000000511 -0.000000256 -0.000000338 22 6 0.000000766 -0.000001310 -0.000000732 23 6 -0.000000400 -0.000001672 -0.000000692 24 6 -0.000000582 -0.000001663 -0.000001098 25 6 -0.000000672 -0.000001081 -0.000000776 26 6 -0.000000293 0.000000428 0.000000326 27 6 -0.000000796 -0.000000012 -0.000000333 28 6 -0.000001558 0.000000226 0.000000189 29 6 -0.000000677 0.000000638 0.000000155 30 6 -0.000000189 0.000001380 0.000000614 31 6 -0.000000029 0.000001308 0.000001022 32 1 0.000002317 -0.000002393 -0.000000994 33 1 0.000001821 -0.000000008 0.000000370 34 1 -0.000000435 -0.000000483 -0.000000088 35 1 -0.000000247 0.000001820 0.000001086 36 1 0.000000527 0.000001442 0.000001071 37 1 0.000000851 0.000000178 0.000000265 38 1 0.000000891 -0.000001139 -0.000000561 39 1 -0.000001039 -0.000002245 -0.000001611 40 1 -0.000001000 -0.000000889 -0.000000860 41 1 -0.000001063 -0.000000591 -0.000000596 42 1 -0.000001029 0.000000775 0.000000327 43 1 -0.000000151 0.000001892 0.000001187 44 1 0.000001440 0.000000908 0.000000791 45 1 0.000001255 0.000000389 0.000000503 46 1 -0.000002013 0.000000805 0.000000014 47 1 -0.000002046 0.000001846 0.000000759 48 1 -0.000001910 0.000001484 0.000000511 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003082 RMS 0.000001087 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000000312 RMS 0.000000087 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 43 42 45 44 46 47 48 49 50 51 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= -6.78D-11 DEPred=-5.78D-11 R= 1.17D+00 Trust test= 1.17D+00 RLast= 6.56D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 -1 0 0 -1 -1 -1 -1 0 0 -1 0 -1 0 0 -1 ITU= 0 -1 0 -1 0 -1 0 1 -1 0 0 0 0 0 -1 0 0 -1 -1 0 ITU= -1 -1 0 -1 -1 0 0 -1 0 -1 0 0 0 -1 0 0 0 -1 0 0 ITU= 0 0 0 0 -1 0 1 -1 1 1 1 0 -1 0 0 Eigenvalues --- 0.00134 0.00249 0.00341 0.00546 0.00724 Eigenvalues --- 0.01001 0.01160 0.01351 0.01414 0.01699 Eigenvalues --- 0.01784 0.01871 0.01930 0.01986 0.02113 Eigenvalues --- 0.02139 0.02145 0.02161 0.02177 0.02210 Eigenvalues --- 0.02222 0.02230 0.02241 0.02257 0.02273 Eigenvalues --- 0.02308 0.02399 0.02465 0.02584 0.02700 Eigenvalues --- 0.02749 0.03349 0.03519 0.04328 0.04692 Eigenvalues --- 0.04980 0.05087 0.05329 0.05437 0.05554 Eigenvalues --- 0.05606 0.05801 0.06361 0.06929 0.07411 Eigenvalues --- 0.08434 0.08820 0.09218 0.09634 0.12007 Eigenvalues --- 0.13350 0.14283 0.14925 0.15477 0.15528 Eigenvalues --- 0.15684 0.15848 0.15933 0.15979 0.15999 Eigenvalues --- 0.16040 0.16064 0.16207 0.17286 0.18101 Eigenvalues --- 0.19128 0.19712 0.20564 0.21338 0.21640 Eigenvalues --- 0.22000 0.22236 0.22554 0.22868 0.23085 Eigenvalues --- 0.23755 0.24218 0.24597 0.24948 0.25061 Eigenvalues --- 0.25278 0.25379 0.25725 0.26972 0.28533 Eigenvalues --- 0.28744 0.29241 0.29781 0.31355 0.31956 Eigenvalues --- 0.32221 0.32965 0.33470 0.34414 0.34501 Eigenvalues --- 0.34614 0.34730 0.34836 0.35126 0.35465 Eigenvalues --- 0.35520 0.35563 0.35568 0.35619 0.35719 Eigenvalues --- 0.35854 0.35982 0.36252 0.36584 0.37220 Eigenvalues --- 0.37920 0.38899 0.41008 0.41551 0.42157 Eigenvalues --- 0.42963 0.43108 0.43547 0.45084 0.45973 Eigenvalues --- 0.46142 0.46200 0.47370 0.47600 0.48043 Eigenvalues --- 0.48474 0.49379 0.49778 0.51457 0.52155 Eigenvalues --- 0.52715 0.53124 0.55147 0.56180 0.59861 Eigenvalues --- 0.62551 0.65095 1.28012 En-DIIS/RFO-DIIS IScMMF= 0 using points: 75 74 73 72 71 RFO step: Lambda=-4.62755375D-12. DidBck=T Rises=F RFO-DIIS coefs: 0.32653 0.15170 0.09470 0.16489 0.26219 Iteration 1 RMS(Cart)= 0.00001677 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27539 0.00000 0.00000 0.00000 0.00000 3.27539 R2 3.24657 0.00000 0.00000 0.00000 0.00000 3.24657 R3 2.55986 0.00000 0.00000 0.00000 0.00000 2.55986 R4 2.54146 0.00000 0.00000 0.00000 0.00000 2.54146 R5 2.65406 0.00000 0.00000 0.00000 0.00000 2.65407 R6 1.84110 0.00000 0.00000 0.00000 0.00000 1.84110 R7 2.55558 0.00000 0.00000 0.00000 0.00000 2.55559 R8 2.54013 0.00000 0.00000 0.00000 0.00000 2.54013 R9 2.73568 0.00000 0.00000 0.00000 0.00000 2.73568 R10 2.49454 0.00000 0.00000 0.00000 0.00000 2.49454 R11 2.56897 0.00000 0.00000 0.00000 0.00000 2.56897 R12 2.49730 0.00000 0.00000 0.00000 0.00000 2.49730 R13 2.46222 0.00000 0.00000 0.00000 0.00000 2.46222 R14 2.60716 0.00000 0.00000 0.00000 0.00000 2.60716 R15 2.19181 0.00000 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-3.13978 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000068 0.000006 NO RMS Displacement 0.000017 0.000004 NO Predicted change in Energy=-1.224636D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992905 7.927694 6.677249 2 9 0 -2.007020 10.812343 2.835645 3 9 0 2.412033 9.469422 -0.000108 4 8 0 1.072980 8.393441 4.471217 5 7 0 1.117248 11.169699 5.084441 6 7 0 2.151757 10.906546 5.914750 7 7 0 2.699655 12.550855 4.462388 8 7 0 -0.511391 7.358186 6.486223 9 7 0 3.789808 4.281894 11.978584 10 6 0 3.071505 11.759323 5.503195 11 6 0 1.464069 12.145319 4.227298 12 6 0 -0.104894 10.396147 5.145309 13 6 0 -0.064491 9.169028 4.193431 14 6 0 -1.365206 8.319450 4.372161 15 6 0 -1.373772 7.104248 3.433533 16 6 0 -1.499391 7.859309 5.800358 17 6 0 -2.209264 7.235658 8.040539 18 6 0 -0.890948 7.007102 7.765327 19 6 0 2.997868 4.744244 11.268419 20 6 0 0.109687 6.428976 8.681389 21 6 0 -0.108382 6.398460 10.064216 22 6 0 0.832842 5.843617 10.916352 23 6 0 2.017524 5.316172 10.389608 24 6 0 2.251284 5.348918 9.010520 25 6 0 1.300598 5.902590 8.167328 26 6 0 0.062454 9.652384 2.751354 27 6 0 1.187977 9.325448 1.997135 28 6 0 1.313258 9.799666 0.701566 29 6 0 0.352945 10.600258 0.105801 30 6 0 -0.775595 10.932575 0.846855 31 6 0 -0.899266 10.457746 2.141287 32 1 0 4.042580 11.816648 5.974295 33 1 0 0.794606 12.524723 3.468811 34 1 0 0.904673 7.946535 5.320420 35 1 0 -2.219805 8.957043 4.135847 36 1 0 -2.757780 7.022036 8.945756 37 1 0 -1.011553 6.825589 10.485836 38 1 0 0.658263 5.825465 11.985908 39 1 0 3.169998 4.940419 8.605416 40 1 0 1.475411 5.924256 7.098173 41 1 0 1.961284 8.705425 2.430148 42 1 0 0.485452 10.953792 -0.909430 43 1 0 -1.558918 11.555852 0.432540 44 1 0 -0.946218 11.045179 4.900699 45 1 0 -0.210296 10.061443 6.177613 46 1 0 -0.494594 6.482336 3.614652 47 1 0 -2.270376 6.502887 3.599944 48 1 0 -1.365057 7.426660 2.389961 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.904190 0.000000 3 F 8.727965 5.419684 0.000000 4 O 4.649184 4.244123 4.789942 0.000000 5 N 5.471836 3.865984 5.515437 2.843521 0.000000 6 N 5.993539 5.175441 6.092504 3.092450 1.352358 7 N 7.660579 5.274609 5.430638 4.464330 2.190560 8 N 2.553183 5.243551 7.421335 2.764459 4.375510 9 N 9.348862 12.642916 13.126225 8.980342 10.105130 10 C 7.268896 5.814122 5.997074 4.048240 2.083779 11 C 6.607211 3.970136 5.092153 3.780084 1.344178 12 C 4.096426 3.020902 5.802505 2.419218 1.447659 13 C 4.035575 2.884005 4.879466 1.404471 2.488592 14 C 2.848913 2.997886 5.891240 2.441318 3.846276 15 C 3.717707 3.808995 5.631719 2.953879 5.045648 16 C 1.733262 4.215165 7.178935 2.944317 4.279955 17 C 1.718012 6.318583 9.539292 4.985343 5.939770 18 C 2.539611 6.326708 8.790602 4.078003 5.342959 19 C 8.191615 11.531800 12.233161 7.951339 9.113989 20 C 3.986078 7.607041 9.482273 4.744745 6.035534 21 C 4.704315 8.679828 10.820070 6.054519 7.004645 22 C 6.078628 9.902064 11.610746 6.935347 7.903115 23 C 6.760626 10.171883 11.196041 6.737144 7.951042 24 C 6.292516 9.279615 9.909380 5.591314 7.112076 25 C 4.975495 7.966985 8.981347 4.462890 6.105755 26 C 5.265209 2.373886 3.622781 2.358819 2.976261 27 C 6.429382 3.622425 2.346918 2.646307 3.596904 28 C 7.599743 4.074808 1.344885 4.030567 4.596195 29 C 7.843547 3.614757 2.351563 4.944224 5.069051 30 C 6.923819 2.342254 3.608204 4.795877 4.647173 31 C 5.599949 1.354618 4.065349 3.685062 3.638043 32 H 8.069458 6.888934 6.622812 4.774528 3.125372 33 H 6.765500 3.343987 4.897381 4.260259 2.133178 34 H 4.127039 4.781727 5.735794 0.974268 3.238774 35 H 2.848854 2.275508 6.230777 3.357462 4.114803 36 H 2.453900 7.229351 10.618152 6.047890 6.865035 37 H 4.432350 8.683926 11.343095 6.555843 7.251079 38 H 6.777334 10.756393 12.649850 7.952174 8.740809 39 H 7.114985 9.724776 9.754047 5.780351 7.444124 40 H 4.914956 7.361377 7.989434 3.627633 5.630104 41 H 6.571661 4.511205 2.587085 2.247751 3.718913 42 H 8.877721 4.500891 2.596523 5.987649 6.030942 43 H 7.363167 2.555096 4.506532 5.765296 5.380628 44 H 4.130831 2.333229 6.146444 3.360555 2.075370 45 H 3.541953 3.867921 6.737309 2.709393 2.045881 46 H 4.208339 4.652231 5.517033 2.615973 5.170076 47 H 3.467265 4.384623 6.609512 3.938443 5.954734 48 H 4.613216 3.474709 4.914440 3.348181 5.237595 6 7 8 9 10 6 N 0.000000 7 N 2.261260 0.000000 8 N 4.473232 6.431993 0.000000 9 N 9.129037 11.227527 7.624297 0.000000 10 C 1.320054 1.359440 5.759644 9.917589 0.000000 11 C 2.203399 1.321513 5.649941 11.283836 2.088242 12 C 2.438241 3.602033 3.345519 9.962251 3.475031 13 C 3.300555 4.376025 2.955632 9.967362 4.273123 14 C 4.630516 5.868222 2.474326 10.036618 5.726811 15 C 5.748327 6.878726 3.182311 10.375266 6.761191 16 C 4.757060 6.436828 1.302951 8.885044 6.015938 17 C 6.083823 8.071677 2.305143 7.760270 7.401904 18 C 5.280942 7.384784 1.379648 6.862054 6.588010 19 C 8.206805 10.361186 6.482051 1.159858 9.080450 20 C 5.645616 7.873075 2.463316 5.387462 6.876473 21 C 6.530631 8.781658 3.726328 4.831206 7.723564 22 C 7.238012 9.493455 4.871029 3.508698 8.325231 23 C 7.162029 9.377520 5.079532 2.595297 8.154882 24 C 6.362463 8.529622 4.247541 3.509273 7.353053 25 C 5.553211 7.738435 2.868480 4.832028 6.673457 26 C 3.993142 4.275933 4.420621 11.308276 4.589795 27 C 4.333180 4.331962 5.187473 11.481998 4.665178 28 C 5.394956 4.861576 6.538534 12.796494 5.476069 29 C 6.088794 5.318996 7.208876 13.881525 6.153524 30 C 5.852660 5.269561 6.681956 13.747358 6.096326 31 C 4.873313 4.766639 5.351279 12.526012 5.363166 32 H 2.099295 2.151365 6.393638 9.637837 1.080837 33 H 3.231559 2.148741 6.124011 12.220135 3.147829 34 H 3.266514 5.015769 1.926263 8.129253 4.389296 35 H 5.106429 6.101082 3.316519 10.930737 6.141692 36 H 6.955571 8.969505 3.347919 7.718636 8.262789 37 H 6.896055 9.101300 4.065799 5.634869 8.114173 38 H 8.056480 10.295703 5.827852 3.491309 9.113725 39 H 6.623532 8.677825 4.887658 3.492289 7.492058 40 H 5.165380 7.235880 2.525474 5.645547 6.256155 41 H 4.125974 4.411635 4.937704 10.681000 4.472416 42 H 7.024829 6.025755 8.283584 14.884014 6.961200 43 H 6.651716 5.946860 7.440752 14.657096 6.869771 44 H 3.262663 3.968824 4.036940 10.875129 4.124937 45 H 2.522418 4.196067 2.737426 9.113468 3.756042 46 H 5.645109 6.910051 3.002218 9.651601 6.643060 47 H 6.656260 7.875464 3.486570 10.576401 7.732281 48 H 6.074679 6.861065 4.184830 11.331544 6.938824 11 12 13 14 15 11 C 0.000000 12 C 2.522696 0.000000 13 C 3.346035 1.553552 0.000000 14 C 4.760573 2.549277 1.563837 0.000000 15 C 5.839161 3.921329 2.560269 1.535516 0.000000 16 C 5.443023 2.968039 2.521213 1.506480 2.487520 17 C 7.220731 4.774874 4.810219 3.917146 4.683996 18 C 6.668210 4.355226 4.256218 3.668889 4.359701 19 C 10.329852 8.891772 8.888881 8.909371 9.277192 20 C 7.372236 5.318679 5.261178 4.931394 5.495147 21 C 8.340780 6.338545 6.491848 6.137532 6.787143 22 C 9.211588 7.410116 7.553888 7.334003 7.902589 23 C 9.215076 7.603517 7.587615 7.528095 7.942612 24 C 8.348053 6.779819 6.569658 6.589191 6.879317 25 C 7.383917 5.594645 5.322118 5.229820 5.568218 26 C 3.218333 2.512412 1.526216 2.538098 3.003516 27 C 3.605763 3.567760 2.533152 3.629259 3.682326 28 C 4.237407 4.702531 3.806445 4.778962 4.684981 29 C 4.539663 5.064378 4.351022 5.133805 5.126152 30 C 4.232522 4.383413 3.849070 4.427624 4.658842 31 C 3.575570 3.107888 2.562994 3.125093 3.625052 32 H 3.131891 4.461679 5.200903 6.636367 7.615711 33 H 1.080477 2.854922 3.538900 4.813019 5.838206 34 H 4.374657 2.655275 1.924544 2.488093 3.075890 35 H 4.872823 2.750070 2.166479 1.092113 2.154499 36 H 8.144685 5.732872 5.869239 4.953818 5.683910 37 H 8.578900 6.487845 6.781076 6.303468 7.067095 38 H 10.039219 8.262405 8.510257 8.263385 8.882993 39 H 8.601668 7.243081 6.914381 7.064445 7.216397 40 H 6.851546 5.129215 4.619239 4.608384 4.789553 41 H 3.912779 3.807852 2.725411 3.871167 3.833165 42 H 5.363152 6.108956 5.433876 6.185458 6.094016 43 H 4.887341 5.066487 4.698355 5.102199 5.371872 44 H 2.733727 1.090368 2.190345 2.807935 4.226855 45 H 3.309043 1.090315 2.180513 2.761886 4.198648 46 H 6.023378 4.220509 2.781778 2.169510 1.092032 47 H 6.795343 4.715394 3.510906 2.171532 1.092349 48 H 5.800475 4.242383 2.824859 2.173981 1.092277 16 17 18 19 20 16 C 0.000000 17 C 2.431310 0.000000 18 C 2.226558 1.365993 0.000000 19 C 7.734899 6.613666 5.702199 0.000000 20 C 3.596572 2.537511 1.474677 4.227604 0.000000 21 C 4.716935 3.034778 2.503547 3.719587 1.400248 22 C 5.972916 4.411631 3.775462 2.453550 2.420879 23 C 6.316444 5.202720 4.266768 1.435439 2.792165 24 C 5.538481 4.939347 3.764798 2.453798 2.421010 25 C 4.155868 3.756632 2.486851 3.720115 1.399861 26 C 3.866640 6.243136 5.748601 10.258991 6.749660 27 C 4.882214 7.240939 6.555051 10.498564 7.364205 28 C 6.137887 8.534800 7.909087 11.834424 8.745726 29 C 6.585737 8.991413 8.551396 12.879929 9.539365 30 C 5.874184 8.214115 7.955369 12.694230 9.079981 31 C 4.527783 6.848292 6.598244 11.451476 7.747381 32 H 6.812065 8.021246 7.118934 8.895958 7.198820 33 H 5.697773 7.609082 7.193419 11.234950 8.049734 34 H 2.453054 4.195354 3.175588 7.072117 3.772414 35 H 2.120050 4.267306 4.329117 9.790066 5.699089 36 H 3.489713 1.079779 2.208778 6.611399 2.940065 37 H 4.822890 2.753570 2.729224 4.584745 2.161136 38 H 6.859521 5.077135 4.648616 2.675365 3.403675 39 H 6.179925 5.875685 4.633381 2.675761 3.403980 40 H 3.778651 4.023017 2.686505 4.593610 2.150934 41 H 4.904131 7.143541 6.283603 9.740662 6.905697 42 H 7.650926 10.059222 9.629238 13.898587 10.611266 43 H 6.517778 8.773179 8.654887 13.585970 9.854573 44 H 3.356360 5.095717 4.951284 9.788026 6.059529 45 H 2.579434 3.930831 3.509006 8.030021 4.423359 46 H 2.771820 4.805836 4.202449 8.590600 5.102923 47 H 2.697428 4.501063 4.416726 9.468513 5.611707 48 H 3.440355 5.716485 5.412520 10.249756 6.538526 21 22 23 24 25 21 C 0.000000 22 C 1.385601 0.000000 23 C 2.407635 1.399689 0.000000 24 C 2.789237 2.426706 1.399143 0.000000 25 C 2.414394 2.789159 2.407571 1.386120 0.000000 26 C 8.005945 9.042533 8.998220 7.904933 6.702740 27 C 8.679032 9.581320 9.337882 8.132096 7.056906 28 C 10.062230 10.964624 10.698405 9.472475 8.421696 29 C 10.818408 11.820489 11.681142 10.510675 9.378398 30 C 10.293839 11.396462 11.419704 10.343339 9.121439 31 C 8.937343 10.064400 10.147820 9.122086 7.867783 32 H 7.957053 8.390676 8.114926 7.366066 6.877785 33 H 9.046869 10.005224 10.067580 9.182845 8.135400 34 H 5.091799 5.978452 5.818412 4.709333 3.526947 35 H 6.793380 8.061472 8.385728 7.534697 6.162448 36 H 2.942637 4.261982 5.272401 5.281501 4.281302 37 H 1.084398 2.133402 3.385691 3.873399 3.401977 38 H 2.146851 1.083862 2.157578 3.408481 3.872996 39 H 3.873211 3.408591 2.157018 1.083982 2.147638 40 H 3.395686 3.872711 3.390752 2.142444 1.083569 41 H 8.239211 9.026572 8.651197 7.392668 6.419317 42 H 11.896411 12.887346 12.719994 11.529882 10.419531 43 H 11.021430 12.176225 12.282823 11.252796 9.998157 44 H 6.996847 8.149196 8.469558 7.717645 6.493479 45 H 5.341677 6.429141 6.724707 6.024337 4.851580 46 H 6.461661 7.448816 7.319201 6.159535 4.928050 47 H 6.817033 7.974611 8.117507 7.145026 5.828654 48 H 7.844146 8.946292 8.938142 7.824752 6.542666 26 27 28 29 30 26 C 0.000000 27 C 1.393748 0.000000 28 C 2.405791 1.385308 0.000000 29 C 2.825208 2.428902 1.384949 0.000000 30 C 2.443017 2.785968 2.380735 1.390395 0.000000 31 C 1.394882 2.378963 2.720502 2.394065 1.384310 32 H 5.559928 5.492962 6.270494 7.037914 7.091335 33 H 3.049775 3.543436 3.918238 3.899804 3.446030 34 H 3.196772 3.609139 4.993480 5.876980 5.634937 35 H 2.758446 4.040147 4.998683 5.055736 4.099505 36 H 7.296785 8.316131 9.604959 10.031205 9.209428 37 H 8.304606 9.118402 10.487222 11.129021 10.480123 38 H 10.013855 10.597455 11.981639 12.807373 12.337627 39 H 8.132004 8.174733 9.462062 10.593065 10.567352 40 H 5.898324 6.137696 7.480754 8.486353 8.320413 41 H 2.146034 1.081634 2.145996 3.402901 3.867496 42 H 3.908187 3.404874 2.147691 1.083161 2.162227 43 H 3.410122 3.868862 3.377271 2.162207 1.083386 44 H 2.752632 3.992862 4.928413 4.987667 4.058995 45 H 3.461354 4.469144 5.690064 6.121638 5.430968 46 H 3.332385 3.678409 4.770648 5.476097 5.248266 47 H 4.010178 4.743000 5.666725 5.989932 5.425496 48 H 2.668752 3.205884 3.956666 4.270906 3.875575 31 32 33 34 35 31 C 0.000000 32 H 6.400032 0.000000 33 H 2.983944 4.162710 0.000000 34 H 4.434778 5.025115 4.939673 0.000000 35 H 2.823862 7.125637 4.718045 3.490946 0.000000 36 H 7.845952 8.835314 8.537911 5.235582 5.212379 37 H 9.101465 8.414804 9.218512 5.622274 6.806272 38 H 10.990927 9.137142 10.836955 6.999171 8.928243 39 H 9.422567 7.413954 9.463027 4.995962 8.072193 40 H 7.124770 6.524855 7.563196 2.752411 5.623860 41 H 3.367019 5.154850 4.126379 3.169545 4.522636 42 H 3.386795 7.796367 4.661802 6.930394 6.063022 43 H 2.135601 7.883897 3.961910 6.556509 4.572205 44 H 2.821636 5.160996 2.696261 3.633669 2.562681 45 H 4.113837 4.605327 3.796733 2.539836 3.070283 46 H 4.258926 7.389773 6.180110 2.647918 3.061401 47 H 4.432666 8.586443 6.758241 3.889099 2.512495 48 H 3.076732 7.833389 5.640772 3.742931 2.474022 36 37 38 39 40 36 H 0.000000 37 H 2.336611 0.000000 38 H 4.726908 2.457387 0.000000 39 H 6.291862 4.957339 4.303469 0.000000 40 H 4.747483 4.298099 4.956556 2.472113 0.000000 41 H 8.219277 8.790088 10.065018 7.332817 5.455404 42 H 11.095131 12.212091 13.878737 11.571505 9.507784 43 H 9.719444 11.124017 13.085623 11.529202 9.238652 44 H 5.985810 7.000212 8.945388 8.242346 6.075939 45 H 4.836351 5.447343 7.241146 6.598902 4.561289 46 H 5.816696 6.899147 8.475758 6.380789 4.040704 47 H 5.393031 7.007445 8.908436 7.556039 5.157843 48 H 6.714302 8.125851 9.936793 8.085791 5.700241 41 42 43 44 45 41 H 0.000000 42 H 4.287891 0.000000 43 H 4.950474 2.518494 0.000000 44 H 4.475672 5.984616 4.538791 0.000000 45 H 4.538506 7.176804 6.087520 1.771956 0.000000 46 H 3.518027 6.435971 6.082696 4.762081 4.411304 47 H 4.911878 6.909384 6.005919 4.906910 4.853002 48 H 3.563903 5.172139 4.573762 4.424128 4.756245 46 47 48 46 H 0.000000 47 H 1.775962 0.000000 48 H 1.774634 1.771162 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2319113 0.0729733 0.0655471 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.4769446614 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4344884773 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-13308.chk" B after Tr= -0.000009 0.000001 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 8.44D-15 for 3664. Iteration 1 A*A^-1 deviation from orthogonality is 3.00D-15 for 3003 2532. Iteration 1 A^-1*A deviation from unit magnitude is 8.44D-15 for 3664. Iteration 1 A^-1*A deviation from orthogonality is 1.92D-15 for 3634 726. Error on total polarization charges = 0.01037 SCF Done: E(RwB97XD) = -1794.99735037 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 -0.000000334 0.000001454 0.000001241 2 9 0.000000289 0.000001883 0.000001418 3 9 -0.000001860 -0.000000424 -0.000000474 4 8 -0.000000855 -0.000000190 -0.000000988 5 7 0.000001659 -0.000000479 0.000000382 6 7 0.000001074 -0.000000920 -0.000000864 7 7 0.000002228 -0.000001308 -0.000000159 8 7 0.000000058 0.000000243 0.000000612 9 7 0.000000695 -0.000003655 -0.000001841 10 6 0.000002467 -0.000001769 -0.000000677 11 6 0.000001695 -0.000000737 -0.000000272 12 6 0.000001007 0.000000896 0.000001014 13 6 0.000000838 -0.000000516 0.000000146 14 6 -0.000000639 0.000001367 0.000000618 15 6 -0.000001538 0.000001211 0.000000360 16 6 -0.000000264 0.000001728 0.000000891 17 6 0.000000362 0.000001710 0.000000585 18 6 -0.000000283 0.000000035 0.000000005 19 6 -0.000001474 -0.000001495 -0.000001897 20 6 -0.000000151 -0.000000257 -0.000000184 21 6 0.000000376 -0.000000356 0.000000206 22 6 0.000000612 -0.000001216 -0.000000326 23 6 0.000000242 -0.000001988 -0.000001073 24 6 -0.000000245 -0.000001689 -0.000001225 25 6 -0.000000305 -0.000001233 -0.000000961 26 6 -0.000000547 0.000000654 0.000000210 27 6 -0.000000815 0.000000167 -0.000000289 28 6 -0.000000734 0.000000131 -0.000000578 29 6 -0.000001041 0.000000570 0.000000552 30 6 -0.000000181 0.000001596 0.000000420 31 6 -0.000000004 0.000001370 0.000000578 32 1 0.000002429 -0.000002440 -0.000000917 33 1 0.000001627 -0.000000197 0.000000440 34 1 -0.000000606 -0.000000675 0.000000231 35 1 -0.000000175 0.000001728 0.000001136 36 1 0.000000508 0.000001595 0.000001115 37 1 0.000000890 0.000000074 0.000000252 38 1 0.000000757 -0.000001118 -0.000000618 39 1 -0.000001099 -0.000002221 -0.000001702 40 1 -0.000000980 -0.000000928 -0.000000818 41 1 -0.000000993 -0.000000662 -0.000000628 42 1 -0.000000994 0.000000799 0.000000249 43 1 -0.000000066 0.000001854 0.000001189 44 1 0.000001335 0.000000612 0.000000932 45 1 0.000001031 0.000000453 0.000000419 46 1 -0.000002044 0.000000783 0.000000095 47 1 -0.000001982 0.000002000 0.000000731 48 1 -0.000001969 0.000001558 0.000000465 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003655 RMS 0.000001118 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000001031 RMS 0.000000200 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 43 42 45 44 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 DE= 1.47D-10 DEPred=-1.22D-11 R=-1.20D+01 Trust test=-1.20D+01 RLast= 6.35D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 -1 0 0 -1 -1 -1 -1 0 0 -1 0 -1 0 0 ITU= -1 0 -1 0 -1 0 -1 0 1 -1 0 0 0 0 0 -1 0 0 -1 -1 ITU= 0 -1 -1 0 -1 -1 0 0 -1 0 -1 0 0 0 -1 0 0 0 -1 0 ITU= 0 0 0 0 0 -1 0 1 -1 1 1 1 0 -1 0 0 Eigenvalues --- 0.00183 0.00236 0.00382 0.00498 0.00804 Eigenvalues --- 0.00868 0.00981 0.01266 0.01648 0.01673 Eigenvalues --- 0.01857 0.01894 0.01975 0.02034 0.02113 Eigenvalues --- 0.02132 0.02155 0.02166 0.02174 0.02214 Eigenvalues --- 0.02217 0.02241 0.02247 0.02275 0.02313 Eigenvalues --- 0.02371 0.02424 0.02460 0.02512 0.02656 Eigenvalues --- 0.02811 0.03193 0.04223 0.04413 0.04493 Eigenvalues --- 0.04976 0.05039 0.05370 0.05525 0.05612 Eigenvalues --- 0.05760 0.06041 0.06292 0.07084 0.07487 Eigenvalues --- 0.08497 0.08601 0.09011 0.09442 0.11992 Eigenvalues --- 0.13476 0.14332 0.15021 0.15417 0.15512 Eigenvalues --- 0.15699 0.15840 0.15938 0.15977 0.15999 Eigenvalues --- 0.16029 0.16070 0.16191 0.16965 0.19166 Eigenvalues --- 0.19495 0.20222 0.20694 0.21487 0.21917 Eigenvalues --- 0.22109 0.22411 0.22700 0.22962 0.23104 Eigenvalues --- 0.23439 0.24161 0.24357 0.24763 0.24938 Eigenvalues --- 0.25008 0.25607 0.25874 0.27563 0.28569 Eigenvalues --- 0.28825 0.29487 0.30572 0.31486 0.31913 Eigenvalues --- 0.32086 0.33362 0.33986 0.34455 0.34529 Eigenvalues --- 0.34690 0.34863 0.35020 0.35405 0.35477 Eigenvalues --- 0.35512 0.35576 0.35604 0.35631 0.35741 Eigenvalues --- 0.35991 0.36310 0.36636 0.36944 0.37733 Eigenvalues --- 0.38208 0.39492 0.40415 0.41919 0.42505 Eigenvalues --- 0.43054 0.43551 0.43687 0.45200 0.45979 Eigenvalues --- 0.46111 0.46804 0.47290 0.48213 0.48375 Eigenvalues --- 0.48949 0.49497 0.49657 0.51391 0.52445 Eigenvalues --- 0.52687 0.53154 0.54775 0.55918 0.59326 Eigenvalues --- 0.62848 0.66091 1.28223 En-DIIS/RFO-DIIS IScMMF= 0 using points: 76 75 74 73 72 RFO step: Lambda=-2.49529451D-11. DidBck=T Rises=F RFO-DIIS coefs: 0.12654 0.53637 0.15106 0.04996 0.13607 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 3.27539 0.00000 0.00000 0.00000 0.00000 3.27539 R2 3.24657 0.00000 0.00000 0.00000 0.00000 3.24657 R3 2.55986 0.00000 0.00000 0.00000 0.00000 2.55986 R4 2.54146 0.00000 0.00000 0.00000 0.00000 2.54146 R5 2.65407 0.00000 0.00000 0.00000 0.00000 2.65406 R6 1.84110 0.00000 0.00000 0.00000 0.00000 1.84110 R7 2.55559 0.00000 0.00000 0.00000 0.00000 2.55558 R8 2.54013 0.00000 0.00000 0.00000 0.00000 2.54013 R9 2.73568 0.00000 0.00000 0.00000 0.00000 2.73568 R10 2.49454 0.00000 0.00000 0.00000 0.00000 2.49454 R11 2.56897 0.00000 0.00000 0.00000 0.00000 2.56897 R12 2.49730 0.00000 0.00000 0.00000 0.00000 2.49730 R13 2.46222 0.00000 0.00000 0.00000 0.00000 2.46222 R14 2.60716 0.00000 0.00000 0.00000 0.00000 2.60716 R15 2.19181 0.00000 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0.00000 0.00000 0.00001 3.10872 D107 -3.13280 0.00000 0.00000 0.00000 0.00001 -3.13280 D108 -0.00194 0.00000 0.00000 0.00001 0.00001 -0.00193 D109 3.13917 0.00000 0.00000 0.00000 0.00000 3.13917 D110 -0.00043 0.00000 0.00000 0.00000 0.00000 -0.00043 D111 0.00235 0.00000 0.00000 0.00000 0.00000 0.00235 D112 -3.13725 0.00000 0.00000 0.00000 -0.00001 -3.13725 D113 -3.14043 0.00000 0.00000 0.00000 0.00000 -3.14042 D114 0.00062 0.00000 0.00000 0.00000 0.00000 0.00062 D115 -0.00083 0.00000 0.00000 0.00001 0.00001 -0.00082 D116 3.14022 0.00000 0.00000 0.00000 0.00001 3.14022 D117 0.00069 0.00000 0.00000 0.00000 -0.00001 0.00068 D118 3.14116 0.00000 0.00000 0.00000 0.00000 3.14116 D119 -3.14035 0.00000 0.00000 0.00000 0.00000 -3.14036 D120 0.00012 0.00000 0.00000 0.00000 0.00000 0.00012 D121 3.13176 0.00000 0.00000 0.00000 0.00000 3.13177 D122 0.00072 0.00000 0.00000 0.00000 0.00000 0.00071 D123 -0.00873 0.00000 0.00000 0.00000 0.00000 -0.00873 D124 -3.13978 0.00000 0.00000 0.00000 -0.00001 -3.13978 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000068 0.000006 NO RMS Displacement 0.000013 0.000004 NO Predicted change in Energy=-4.418928D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992904 7.927694 6.677246 2 9 0 -2.007026 10.812334 2.835650 3 9 0 2.412042 9.469458 -0.000102 4 8 0 1.072978 8.393425 4.471212 5 7 0 1.117250 11.169695 5.084442 6 7 0 2.151768 10.906534 5.914735 7 7 0 2.699655 12.550846 4.462372 8 7 0 -0.511388 7.358180 6.486224 9 7 0 3.789817 4.281917 11.978590 10 6 0 3.071515 11.759307 5.503171 11 6 0 1.464065 12.145315 4.227296 12 6 0 -0.104889 10.396141 5.145313 13 6 0 -0.064486 9.169021 4.193432 14 6 0 -1.365203 8.319448 4.372161 15 6 0 -1.373771 7.104250 3.433528 16 6 0 -1.499388 7.859307 5.800358 17 6 0 -2.209265 7.235657 8.040535 18 6 0 -0.890950 7.007094 7.765326 19 6 0 2.997868 4.744260 11.268429 20 6 0 0.109683 6.428967 8.681392 21 6 0 -0.108389 6.398457 10.064218 22 6 0 0.832836 5.843619 10.916358 23 6 0 2.017521 5.316178 10.389618 24 6 0 2.251282 5.348915 9.010529 25 6 0 1.300594 5.902578 8.167333 26 6 0 0.062457 9.652386 2.751356 27 6 0 1.187985 9.325467 1.997139 28 6 0 1.313262 9.799689 0.701571 29 6 0 0.352941 10.600269 0.105805 30 6 0 -0.775601 10.932578 0.846859 31 6 0 -0.899268 10.457746 2.141292 32 1 0 4.042596 11.816625 5.974260 33 1 0 0.794590 12.524723 3.468821 34 1 0 0.904670 7.946521 5.320417 35 1 0 -2.219800 8.957044 4.135848 36 1 0 -2.757779 7.022044 8.945755 37 1 0 -1.011561 6.825586 10.485834 38 1 0 0.658255 5.825472 11.985913 39 1 0 3.169997 4.940416 8.605428 40 1 0 1.475407 5.924241 7.098178 41 1 0 1.961299 8.705449 2.430149 42 1 0 0.485443 10.953802 -0.909426 43 1 0 -1.558930 11.555846 0.432545 44 1 0 -0.946212 11.045170 4.900694 45 1 0 -0.210300 10.061444 6.177618 46 1 0 -0.494595 6.482332 3.614645 47 1 0 -2.270378 6.502892 3.599936 48 1 0 -1.365056 7.426667 2.389957 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.904178 0.000000 3 F 8.727969 5.419683 0.000000 4 O 4.649181 4.244126 4.789947 0.000000 5 N 5.471834 3.865989 5.515422 2.843535 0.000000 6 N 5.993543 5.175442 6.092473 3.092453 1.352356 7 N 7.660576 5.274608 5.430594 4.464337 2.190560 8 N 2.553186 5.243549 7.421345 2.764457 4.375512 9 N 9.348863 12.642906 13.126229 8.980336 10.105116 10 C 7.268899 5.814121 5.997026 4.048241 2.083777 11 C 6.607205 3.970137 5.092127 3.780096 1.344178 12 C 4.096423 3.020908 5.802498 2.419226 1.447659 13 C 4.035574 2.884009 4.879465 1.404470 2.488593 14 C 2.848912 2.997880 5.891246 2.441313 3.846275 15 C 3.717708 3.808984 5.631732 2.953869 5.045647 16 C 1.733263 4.215158 7.178942 2.944312 4.279953 17 C 1.718011 6.318571 9.539297 4.985340 5.939768 18 C 2.539613 6.326703 8.790612 4.078003 5.342963 19 C 8.191615 11.531793 12.233171 7.951337 9.113980 20 C 3.986079 7.607039 9.482287 4.744749 6.035539 21 C 4.704315 8.679823 10.820081 6.054522 7.004646 22 C 6.078629 9.902060 11.610758 6.935350 7.903114 23 C 6.760627 10.171879 11.196056 6.737146 7.951040 24 C 6.292519 9.279615 9.909399 5.591318 7.112079 25 C 4.975497 7.966987 8.981366 4.462895 6.105763 26 C 5.265207 2.373887 3.622780 2.358822 2.976257 27 C 6.429386 3.622426 2.346917 2.646312 3.596891 28 C 7.599745 4.074808 1.344884 4.030572 4.596184 29 C 7.843543 3.614757 2.351563 4.944228 5.069048 30 C 6.923812 2.342254 3.608203 4.795881 4.647174 31 C 5.599942 1.354619 4.065348 3.685065 3.638042 32 H 8.069463 6.888933 6.622756 4.774525 3.125371 33 H 6.765484 3.343985 4.897368 4.260271 2.133176 34 H 4.127036 4.781728 5.735803 0.974269 3.238785 35 H 2.848851 2.275497 6.230780 3.357458 4.114798 36 H 2.453899 7.229337 10.618156 6.047886 6.865027 37 H 4.432347 8.683917 11.343102 6.555844 7.251079 38 H 6.777333 10.756385 12.649860 7.952176 8.740806 39 H 7.114988 9.724778 9.754069 5.780354 7.444127 40 H 4.914958 7.361381 7.989457 3.627639 5.630115 41 H 6.571671 4.511208 2.587083 2.247757 3.718898 42 H 8.877715 4.500890 2.596523 5.987654 6.030941 43 H 7.363155 2.555096 4.506531 5.765300 5.380632 44 H 4.130828 2.333226 6.146425 3.360556 2.075367 45 H 3.541949 3.867920 6.737310 2.709412 2.045884 46 H 4.208341 4.652224 5.517052 2.615964 5.170079 47 H 3.467267 4.384607 6.609526 3.938434 5.954732 48 H 4.613215 3.474695 4.914453 3.348171 5.237590 6 7 8 9 10 6 N 0.000000 7 N 2.261261 0.000000 8 N 4.473233 6.431995 0.000000 9 N 9.129024 11.227518 7.624292 0.000000 10 C 1.320054 1.359440 5.759645 9.917578 0.000000 11 C 2.203399 1.321514 5.649941 11.283825 2.088242 12 C 2.438239 3.602031 3.345518 9.962235 3.475029 13 C 3.300547 4.376019 2.955633 9.967352 4.273113 14 C 4.630511 5.868214 2.474328 10.036615 5.726804 15 C 5.748319 6.878716 3.182316 10.375272 6.761180 16 C 4.757059 6.436824 1.302952 8.885041 6.015935 17 C 6.083828 8.071677 2.305142 7.760273 7.401909 18 C 5.280951 7.384790 1.379648 6.862052 6.588019 19 C 8.206798 10.361183 6.482047 1.159859 9.080446 20 C 5.645626 7.873086 2.463316 5.387460 6.876486 21 C 6.530641 8.781667 3.726328 4.831208 7.723577 22 C 7.238019 9.493463 4.871029 3.508701 8.325241 23 C 7.162030 9.377525 5.079531 2.595296 8.154887 24 C 6.362465 8.529629 4.247541 3.509267 7.353058 25 C 5.553221 7.738447 2.868480 4.832024 6.673469 26 C 3.993128 4.275916 4.420624 11.308271 4.589775 27 C 4.333152 4.331927 5.187482 11.481998 4.665139 28 C 5.394931 4.861541 6.538542 12.796495 5.476031 29 C 6.088780 5.318975 7.208880 13.881523 6.153501 30 C 5.852652 5.269548 6.681958 13.747354 6.096312 31 C 4.873305 4.766627 5.351280 12.526005 5.363153 32 H 2.099296 2.151366 6.393638 9.637826 1.080837 33 H 3.231557 2.148743 6.124007 12.220122 3.147829 34 H 3.266518 5.015777 1.926258 8.129247 4.389300 35 H 5.106423 6.101071 3.316520 10.930732 6.141683 36 H 6.955573 8.969502 3.347918 7.718639 8.262791 37 H 6.896065 9.101308 4.065797 5.634874 8.114187 38 H 8.056486 10.295710 5.827850 3.491317 9.113735 39 H 6.623532 8.677832 4.887658 3.492280 7.492060 40 H 5.165388 7.235893 2.525474 5.645542 6.256165 41 H 4.125941 4.411596 4.937718 10.681003 4.472370 42 H 7.024817 6.025737 8.283587 14.884014 6.961179 43 H 6.651714 5.946855 7.440751 14.657090 6.869765 44 H 3.262665 3.968820 4.036938 10.875117 4.124937 45 H 2.522429 4.196073 2.737431 9.113459 3.756052 46 H 5.645105 6.910046 3.002225 9.651610 6.643051 47 H 6.656255 7.875454 3.486578 10.576414 7.732271 48 H 6.074667 6.861049 4.184834 11.331550 6.938806 11 12 13 14 15 11 C 0.000000 12 C 2.522693 0.000000 13 C 3.346033 1.553555 0.000000 14 C 4.760567 2.549277 1.563836 0.000000 15 C 5.839154 3.921329 2.560267 1.535516 0.000000 16 C 5.443018 2.968036 2.521211 1.506480 2.487523 17 C 7.220726 4.774868 4.810216 3.917144 4.683997 18 C 6.668213 4.355226 4.256219 3.668890 4.359705 19 C 10.329846 8.891760 8.888875 8.909370 9.277200 20 C 7.372242 5.318680 5.261180 4.931397 5.495153 21 C 8.340782 6.338542 6.491847 6.137533 6.787148 22 C 9.211589 7.410111 7.553888 7.334005 7.902597 23 C 9.215077 7.603511 7.587613 7.528097 7.942622 24 C 8.348058 6.779817 6.569659 6.589195 6.879328 25 C 7.383926 5.594648 5.322122 5.229824 5.568227 26 C 3.218322 2.512410 1.526217 2.538098 3.003516 27 C 3.605740 3.567754 2.533153 3.629266 3.682339 28 C 4.237386 4.702527 3.806445 4.778966 4.684991 29 C 4.539653 5.064377 4.351023 5.133804 5.126151 30 C 4.232515 4.383415 3.849073 4.427621 4.658837 31 C 3.575562 3.107890 2.562996 3.125090 3.625047 32 H 3.131891 4.461677 5.200892 6.636359 7.615697 33 H 1.080477 2.854917 3.538899 4.813010 5.838199 34 H 4.374666 2.655280 1.924543 2.488090 3.075885 35 H 4.872812 2.750067 2.166479 1.092112 2.154499 36 H 8.144675 5.732863 5.869235 4.953816 5.683914 37 H 8.578900 6.487840 6.781073 6.303466 7.067097 38 H 10.039217 8.262397 8.510255 8.263385 8.883000 39 H 8.601674 7.243079 6.914382 7.064449 7.216408 40 H 6.851558 5.129220 4.619244 4.608389 4.789561 41 H 3.912755 3.807846 2.725412 3.871178 3.833185 42 H 5.363144 6.108956 5.433878 6.185456 6.094012 43 H 4.887341 5.066492 4.698358 5.102193 5.371862 44 H 2.733719 1.090368 2.190341 2.807928 4.226847 45 H 3.309044 1.090315 2.180521 2.761888 4.198653 46 H 6.023376 4.220511 2.781777 2.169511 1.092032 47 H 6.795335 4.715392 3.510904 2.171531 1.092349 48 H 5.800463 4.242379 2.824854 2.173979 1.092277 16 17 18 19 20 16 C 0.000000 17 C 2.431308 0.000000 18 C 2.226558 1.365992 0.000000 19 C 7.734897 6.613667 5.702197 0.000000 20 C 3.596572 2.537511 1.474677 4.227602 0.000000 21 C 4.716934 3.034778 2.503547 3.719586 1.400248 22 C 5.972916 4.411633 3.775463 2.453550 2.420880 23 C 6.316443 5.202721 4.266768 1.435437 2.792165 24 C 5.538482 4.939348 3.764799 2.453795 2.421010 25 C 4.155870 3.756632 2.486851 3.720113 1.399861 26 C 3.866640 6.243133 5.748604 10.258990 6.749665 27 C 4.882220 7.240943 6.555059 10.498569 7.364216 28 C 6.137892 8.534803 7.909094 11.834431 8.745737 29 C 6.585736 8.991409 8.551399 12.879932 9.539371 30 C 5.874182 8.214109 7.955369 12.694229 9.079985 31 C 4.527780 6.848285 6.598244 11.451472 7.747383 32 H 6.812062 8.021255 7.118945 8.895956 7.198835 33 H 5.697763 7.609069 7.193415 11.234942 8.049734 34 H 2.453048 4.195350 3.175587 7.072114 3.772416 35 H 2.120051 4.267302 4.329117 9.790062 5.699090 36 H 3.489711 1.079779 2.208775 6.611398 2.940062 37 H 4.822887 2.753568 2.729222 4.584746 2.161135 38 H 6.859519 5.077135 4.648615 2.675367 3.403675 39 H 6.179926 5.875686 4.633381 2.675758 3.403979 40 H 3.778653 4.023016 2.686504 4.593608 2.150934 41 H 4.904143 7.143551 6.283617 9.740672 6.905714 42 H 7.650925 10.059218 9.629241 13.898592 10.611273 43 H 6.517773 8.773168 8.654884 13.585967 9.854574 44 H 3.356355 5.095713 4.951285 9.788017 6.059531 45 H 2.579434 3.930826 3.509010 8.030015 4.423365 46 H 2.771823 4.805839 4.202454 8.590611 5.102932 47 H 2.697433 4.501067 4.416731 9.468526 5.611715 48 H 3.440356 5.716485 5.412523 10.249764 6.538532 21 22 23 24 25 21 C 0.000000 22 C 1.385602 0.000000 23 C 2.407635 1.399688 0.000000 24 C 2.789237 2.426706 1.399143 0.000000 25 C 2.414395 2.789160 2.407571 1.386121 0.000000 26 C 8.005947 9.042535 8.998223 7.904939 6.702749 27 C 8.679040 9.581329 9.337892 8.132110 7.056921 28 C 10.062238 10.964633 10.698416 9.472490 8.421712 29 C 10.818412 11.820493 11.681149 10.510686 9.378409 30 C 10.293839 11.396463 11.419707 10.343346 9.121448 31 C 8.937341 10.064399 10.147820 9.122090 7.867789 32 H 7.957071 8.390691 8.114933 7.366072 6.877797 33 H 9.046865 10.005219 10.067577 9.182848 8.135407 34 H 5.091801 5.978454 5.818413 4.709336 3.526951 35 H 6.793379 8.061471 8.385728 7.534699 6.162451 36 H 2.942633 4.261980 5.272400 5.281500 4.281300 37 H 1.084398 2.133404 3.385691 3.873399 3.401977 38 H 2.146850 1.083862 2.157578 3.408482 3.872996 39 H 3.873211 3.408591 2.157019 1.083981 2.147638 40 H 3.395686 3.872712 3.390753 2.142445 1.083569 41 H 8.239225 9.026585 8.651212 7.392687 6.419337 42 H 11.896414 12.887351 12.720003 11.529894 10.419543 43 H 11.021427 12.176224 12.282824 11.252801 9.998163 44 H 6.996847 8.149194 8.469554 7.717644 6.493482 45 H 5.341678 6.429140 6.724707 6.024342 4.851590 46 H 6.461670 7.448828 7.319214 6.159549 4.928061 47 H 6.817041 7.974623 8.117521 7.145040 5.828665 48 H 7.844151 8.946300 8.938152 7.824764 6.542675 26 27 28 29 30 26 C 0.000000 27 C 1.393749 0.000000 28 C 2.405792 1.385308 0.000000 29 C 2.825208 2.428901 1.384948 0.000000 30 C 2.443019 2.785968 2.380734 1.390394 0.000000 31 C 1.394882 2.378963 2.720502 2.394065 1.384310 32 H 5.559905 5.492920 6.270450 7.037886 7.091319 33 H 3.049769 3.543423 3.918227 3.899801 3.446028 34 H 3.196776 3.609147 4.993488 5.876986 5.634942 35 H 2.758445 4.040151 4.998684 5.055732 4.099499 36 H 7.296781 8.316134 9.604961 10.031201 9.209420 37 H 8.304604 9.118407 10.487225 11.129020 10.480118 38 H 10.013855 10.597462 11.981645 12.807375 12.337625 39 H 8.132012 8.174749 9.462080 10.593079 10.567361 40 H 5.898335 6.137715 7.480773 8.486368 8.320424 41 H 2.146035 1.081635 2.145995 3.402900 3.867496 42 H 3.908187 3.404873 2.147690 1.083161 2.162226 43 H 3.410123 3.868862 3.377270 2.162207 1.083386 44 H 2.752619 3.992845 4.928396 4.987654 4.058985 45 H 3.461357 4.469146 5.690066 6.121640 5.430969 46 H 3.332389 3.678426 4.770661 5.476100 5.248265 47 H 4.010177 4.743012 5.666733 5.989928 5.425486 48 H 2.668750 3.205896 3.956674 4.270903 3.875567 31 32 33 34 35 31 C 0.000000 32 H 6.400017 0.000000 33 H 2.983937 4.162712 0.000000 34 H 4.434781 5.025116 4.939682 0.000000 35 H 2.823856 7.125628 4.718030 3.490942 0.000000 36 H 7.845944 8.835321 8.537893 5.235577 5.212375 37 H 9.101459 8.414824 9.218503 5.622274 6.806267 38 H 10.990924 9.137158 10.836946 6.999172 8.928240 39 H 9.422573 7.413954 9.463033 4.995965 8.072196 40 H 7.124778 6.524863 7.563207 2.752415 5.623864 41 H 3.367020 5.154797 4.126366 3.169556 4.522643 42 H 3.386795 7.796341 4.661804 6.930400 6.063017 43 H 2.135602 7.883889 3.961913 6.556512 4.572196 44 H 2.821625 5.160998 2.696244 3.633670 2.562671 45 H 4.113837 4.605338 3.796726 2.539853 3.070279 46 H 4.258925 7.389761 6.180109 2.647914 3.061402 47 H 4.432657 8.586432 6.758229 3.889094 2.512494 48 H 3.076724 7.833368 5.640761 3.742927 2.474020 36 37 38 39 40 36 H 0.000000 37 H 2.336603 0.000000 38 H 4.726905 2.457387 0.000000 39 H 6.291861 4.957339 4.303469 0.000000 40 H 4.747481 4.298098 4.956556 2.472114 0.000000 41 H 8.219287 8.790099 10.065030 7.332837 5.455429 42 H 11.095126 12.212090 13.878740 11.571520 9.507799 43 H 9.719432 11.124009 13.085619 11.529210 9.238660 44 H 5.985803 7.000210 8.945384 8.242344 6.075943 45 H 4.836341 5.447340 7.241142 6.598908 4.561303 46 H 5.816702 6.899152 8.475769 6.380803 4.040715 47 H 5.393039 7.007449 8.908446 7.556054 5.157852 48 H 6.714304 8.125852 9.936799 8.085803 5.700250 41 42 43 44 45 41 H 0.000000 42 H 4.287890 0.000000 43 H 4.950475 2.518493 0.000000 44 H 4.475657 5.984604 4.538785 0.000000 45 H 4.538511 7.176807 6.087520 1.771953 0.000000 46 H 3.518053 6.435972 6.082690 4.762075 4.411314 47 H 4.911898 6.909377 6.005903 4.906901 4.853005 48 H 3.563921 5.172133 4.573748 4.424114 4.756246 46 47 48 46 H 0.000000 47 H 1.775962 0.000000 48 H 1.774635 1.771162 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2319119 0.0729733 0.0655470 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.4774500330 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4349938139 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-13308.chk" B after Tr= 0.000017 0.000001 -0.000001 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 8.33D-15 for 3657. Iteration 1 A*A^-1 deviation from orthogonality is 3.06D-15 for 3003 2532. Iteration 1 A^-1*A deviation from unit magnitude is 8.77D-15 for 3657. Iteration 1 A^-1*A deviation from orthogonality is 2.13D-15 for 2847 2398. Error on total polarization charges = 0.01037 SCF Done: E(RwB97XD) = -1794.99735037 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 0.000000671 0.000001550 0.000000983 2 9 0.000000664 0.000001889 0.000001236 3 9 -0.000001495 -0.000000583 -0.000000804 4 8 -0.000000088 -0.000000035 0.000000222 5 7 0.000000633 -0.000001197 -0.000000508 6 7 0.000002522 -0.000000815 -0.000000328 7 7 0.000001798 -0.000002030 -0.000000267 8 7 -0.000001288 0.000000317 -0.000000602 9 7 -0.000000688 -0.000002961 -0.000002614 10 6 0.000002764 -0.000001267 0.000000003 11 6 0.000002020 -0.000000009 -0.000000004 12 6 0.000000575 0.000000098 -0.000000200 13 6 -0.000000596 0.000000684 0.000000636 14 6 -0.000000315 0.000001237 0.000000853 15 6 -0.000002165 0.000001394 0.000000612 16 6 -0.000000114 0.000001254 0.000000712 17 6 -0.000000070 0.000001285 0.000001665 18 6 0.000000256 0.000000767 0.000000252 19 6 0.000000712 -0.000002783 -0.000000293 20 6 -0.000000059 -0.000000291 -0.000000297 21 6 0.000000723 -0.000000645 -0.000000002 22 6 -0.000000424 -0.000000509 -0.000000695 23 6 0.000000263 -0.000002000 -0.000001958 24 6 -0.000001272 -0.000001584 -0.000001716 25 6 -0.000000134 -0.000000711 -0.000000478 26 6 -0.000000025 0.000000955 0.000000179 27 6 -0.000001029 -0.000000368 -0.000000008 28 6 -0.000000982 -0.000000182 -0.000000304 29 6 -0.000000729 0.000001143 0.000000121 30 6 -0.000000495 0.000001041 0.000001296 31 6 -0.000000162 0.000001016 0.000000515 32 1 0.000002179 -0.000002398 -0.000001085 33 1 0.000001931 -0.000000083 0.000000390 34 1 -0.000000234 -0.000000090 -0.000000918 35 1 -0.000000318 0.000001585 0.000001157 36 1 0.000000192 0.000001298 0.000001035 37 1 0.000000975 0.000000105 0.000000497 38 1 0.000000917 -0.000001171 -0.000000328 39 1 -0.000000838 -0.000002289 -0.000001648 40 1 -0.000000894 -0.000001103 -0.000000782 41 1 -0.000001257 -0.000000487 -0.000000595 42 1 -0.000000938 0.000000847 0.000000268 43 1 -0.000000079 0.000001981 0.000001185 44 1 0.000001079 0.000001000 0.000001032 45 1 0.000001635 0.000000052 0.000000369 46 1 -0.000002022 0.000000875 0.000000055 47 1 -0.000001951 0.000001854 0.000000699 48 1 -0.000001850 0.000001362 0.000000459 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002961 RMS 0.000001136 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000001124 RMS 0.000000231 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 43 42 45 44 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 DE= -1.30D-10 DEPred=-4.42D-11 R= 2.93D+00 Trust test= 2.93D+00 RLast= 7.94D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 -1 -1 0 0 -1 -1 -1 -1 0 0 -1 0 -1 0 ITU= 0 -1 0 -1 0 -1 0 -1 0 1 -1 0 0 0 0 0 -1 0 0 -1 ITU= -1 0 -1 -1 0 -1 -1 0 0 -1 0 -1 0 0 0 -1 0 0 0 -1 ITU= 0 0 0 0 0 0 -1 0 1 -1 1 1 1 0 -1 0 0 Eigenvalues --- 0.00230 0.00366 0.00467 0.00569 0.00785 Eigenvalues --- 0.00956 0.01114 0.01208 0.01455 0.01714 Eigenvalues --- 0.01845 0.01889 0.01976 0.02083 0.02111 Eigenvalues --- 0.02125 0.02155 0.02168 0.02184 0.02213 Eigenvalues --- 0.02220 0.02242 0.02248 0.02276 0.02320 Eigenvalues --- 0.02381 0.02401 0.02447 0.02564 0.02623 Eigenvalues --- 0.02697 0.03362 0.04276 0.04347 0.04791 Eigenvalues --- 0.05058 0.05146 0.05421 0.05526 0.05603 Eigenvalues --- 0.05698 0.05982 0.06597 0.07129 0.07433 Eigenvalues --- 0.08399 0.08565 0.09074 0.09425 0.11959 Eigenvalues --- 0.13555 0.14305 0.15007 0.15371 0.15527 Eigenvalues --- 0.15741 0.15824 0.15938 0.15979 0.16002 Eigenvalues --- 0.16031 0.16097 0.16210 0.16691 0.18773 Eigenvalues --- 0.19578 0.20248 0.21434 0.21725 0.21999 Eigenvalues --- 0.22062 0.22322 0.22641 0.22761 0.23226 Eigenvalues --- 0.23507 0.24174 0.24461 0.24772 0.24996 Eigenvalues --- 0.25091 0.25640 0.25849 0.27666 0.28741 Eigenvalues --- 0.29385 0.29555 0.30696 0.31389 0.31787 Eigenvalues --- 0.32231 0.33061 0.33975 0.34460 0.34530 Eigenvalues --- 0.34726 0.34857 0.35029 0.35452 0.35497 Eigenvalues --- 0.35507 0.35577 0.35604 0.35624 0.35768 Eigenvalues --- 0.35985 0.36233 0.36624 0.37400 0.37977 Eigenvalues --- 0.38069 0.38650 0.40719 0.41586 0.42398 Eigenvalues --- 0.43380 0.43525 0.43996 0.45087 0.45908 Eigenvalues --- 0.46105 0.47048 0.47282 0.48071 0.48362 Eigenvalues --- 0.49480 0.50139 0.50164 0.51429 0.52150 Eigenvalues --- 0.52841 0.53308 0.55188 0.55774 0.59323 Eigenvalues --- 0.63373 0.66774 1.28486 En-DIIS/RFO-DIIS IScMMF= 0 using points: 77 76 75 74 73 RFO step: Lambda=-3.24073585D-11. DidBck=T Rises=F RFO-DIIS coefs: 0.12573 0.13870 0.52746 0.18502 0.02310 Iteration 1 RMS(Cart)= 0.00001043 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27539 0.00000 0.00000 0.00000 0.00000 3.27539 R2 3.24657 0.00000 0.00000 0.00000 0.00000 3.24657 R3 2.55986 0.00000 0.00000 0.00000 0.00000 2.55986 R4 2.54146 0.00000 0.00000 0.00000 0.00000 2.54146 R5 2.65406 0.00000 0.00000 0.00000 0.00000 2.65406 R6 1.84110 0.00000 0.00000 0.00000 0.00000 1.84110 R7 2.55558 0.00000 0.00000 0.00000 0.00000 2.55558 R8 2.54013 0.00000 0.00000 0.00000 0.00000 2.54013 R9 2.73568 0.00000 0.00000 0.00000 0.00000 2.73568 R10 2.49454 0.00000 0.00000 0.00000 0.00000 2.49454 R11 2.56897 0.00000 0.00000 0.00000 0.00000 2.56897 R12 2.49730 0.00000 0.00000 0.00000 0.00000 2.49730 R13 2.46222 0.00000 0.00000 0.00000 0.00000 2.46222 R14 2.60716 0.00000 0.00000 0.00000 0.00000 2.60716 R15 2.19182 0.00000 0.00000 0.00000 0.00000 2.19181 R16 2.04249 0.00000 0.00000 0.00000 0.00000 2.04249 R17 2.04181 0.00000 0.00000 0.00000 0.00000 2.04181 R18 2.93579 0.00000 0.00000 0.00000 0.00000 2.93579 R19 2.06050 0.00000 0.00000 0.00000 0.00000 2.06050 R20 2.06040 0.00000 0.00000 0.00000 0.00000 2.06040 R21 2.95522 0.00000 0.00000 0.00000 0.00000 2.95522 R22 2.88413 0.00000 0.00000 0.00000 0.00000 2.88413 R23 2.90171 0.00000 0.00000 0.00000 0.00000 2.90171 R24 2.84684 0.00000 0.00000 0.00000 0.00000 2.84683 R25 2.06379 0.00000 0.00000 0.00000 0.00000 2.06379 R26 2.06364 0.00000 0.00000 0.00000 0.00000 2.06364 R27 2.06424 0.00000 0.00000 0.00000 0.00000 2.06424 R28 2.06410 0.00000 0.00000 0.00000 0.00000 2.06410 R29 2.58135 0.00000 0.00000 0.00000 0.00000 2.58135 R30 2.04049 0.00000 0.00000 0.00000 0.00000 2.04049 R31 2.78674 0.00000 0.00000 0.00000 0.00000 2.78674 R32 2.71258 0.00000 0.00000 0.00000 0.00000 2.71258 R33 2.64609 0.00000 0.00000 0.00000 0.00000 2.64609 R34 2.64535 0.00000 0.00000 0.00000 0.00000 2.64535 R35 2.61841 0.00000 0.00000 0.00000 0.00000 2.61841 R36 2.04922 0.00000 0.00000 0.00000 0.00000 2.04922 R37 2.64503 0.00000 0.00000 0.00000 0.00000 2.64503 R38 2.04820 0.00000 0.00000 0.00000 0.00000 2.04820 R39 2.64400 0.00000 0.00000 0.00000 0.00000 2.64400 R40 2.61939 0.00000 0.00000 0.00000 0.00000 2.61939 R41 2.04843 0.00000 0.00000 0.00000 0.00000 2.04843 R42 2.04765 0.00000 0.00000 0.00000 0.00000 2.04765 R43 2.63380 0.00000 0.00000 0.00000 0.00000 2.63380 R44 2.63595 0.00000 0.00000 0.00000 0.00000 2.63595 R45 2.61785 0.00000 0.00000 0.00000 0.00000 2.61785 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61717 0.00000 0.00000 0.00000 0.00000 2.61717 R48 2.62746 0.00000 0.00000 0.00000 0.00000 2.62746 R49 2.04688 0.00000 0.00000 0.00000 0.00000 2.04688 R50 2.61597 0.00000 0.00000 0.00000 0.00000 2.61597 R51 2.04730 0.00000 0.00000 0.00000 0.00000 2.04730 A1 1.56332 0.00000 0.00000 0.00000 0.00000 1.56332 A2 1.86063 0.00000 0.00000 0.00000 0.00000 1.86063 A3 1.91280 0.00000 0.00000 0.00000 0.00000 1.91280 A4 2.11298 0.00000 0.00000 0.00000 0.00000 2.11298 A5 2.25553 0.00000 0.00000 0.00000 0.00000 2.25553 A6 1.78837 0.00000 0.00000 0.00000 0.00000 1.78838 A7 1.78572 0.00000 0.00000 0.00000 0.00000 1.78572 A8 1.95767 0.00000 0.00000 0.00000 0.00000 1.95767 A9 2.00894 0.00000 0.00000 0.00000 0.00000 2.00893 A10 2.12277 0.00000 0.00000 0.00000 0.00000 2.12277 A11 2.15146 0.00000 0.00000 0.00000 0.00000 2.15146 A12 1.92894 0.00000 0.00000 0.00000 0.00000 1.92894 A13 2.14437 0.00000 0.00000 0.00000 0.00000 2.14437 A14 2.20985 0.00000 0.00000 0.00000 0.00000 2.20985 A15 1.95449 0.00000 0.00000 0.00000 0.00000 1.95449 A16 1.90064 0.00000 0.00000 0.00000 0.00000 1.90065 A17 1.86028 0.00000 0.00000 0.00000 0.00000 1.86028 A18 1.93133 0.00000 0.00001 0.00000 0.00001 1.93133 A19 1.91788 0.00000 -0.00001 0.00000 0.00000 1.91787 A20 1.89709 0.00000 0.00000 0.00000 0.00000 1.89709 A21 1.91354 0.00000 0.00000 0.00000 0.00000 1.91354 A22 1.92945 0.00000 0.00000 0.00000 0.00000 1.92945 A23 1.86964 0.00000 0.00000 0.00000 0.00000 1.86964 A24 1.91501 0.00000 0.00000 0.00000 0.00000 1.91501 A25 1.90809 0.00000 0.00000 0.00000 0.00000 1.90809 A26 1.92754 0.00000 0.00000 0.00000 0.00000 1.92754 A27 1.94412 0.00000 0.00000 0.00000 0.00000 1.94412 A28 1.92663 0.00000 0.00000 0.00000 0.00000 1.92663 A29 1.88490 0.00000 0.00000 0.00000 0.00000 1.88490 A30 1.91484 0.00000 0.00000 0.00000 0.00000 1.91484 A31 1.90223 0.00000 0.00000 0.00000 0.00000 1.90222 A32 1.88995 0.00000 0.00000 0.00000 0.00000 1.88995 A33 1.92285 0.00000 0.00000 0.00000 0.00000 1.92285 A34 1.92531 0.00000 0.00000 0.00000 0.00000 1.92531 A35 1.92877 0.00000 0.00000 0.00000 0.00000 1.92877 A36 1.89867 0.00000 0.00000 0.00000 0.00000 1.89867 A37 1.89667 0.00000 0.00000 0.00000 0.00000 1.89667 A38 1.89083 0.00000 0.00000 0.00000 0.00000 1.89083 A39 1.98478 0.00000 0.00000 0.00000 0.00000 1.98477 A40 2.14638 0.00000 0.00000 0.00000 0.00000 2.14639 A41 2.15193 0.00000 0.00000 0.00000 0.00000 2.15193 A42 1.92595 0.00000 0.00000 0.00000 0.00000 1.92595 A43 2.10973 0.00000 0.00000 0.00000 0.00000 2.10973 A44 2.24728 0.00000 0.00000 0.00000 0.00000 2.24729 A45 1.99295 0.00000 0.00000 0.00000 0.00000 1.99295 A46 2.08175 0.00000 0.00000 0.00000 0.00000 2.08175 A47 2.20844 0.00000 0.00000 0.00000 0.00000 2.20844 A48 2.11336 0.00000 0.00000 0.00000 0.00000 2.11336 A49 2.09043 0.00000 0.00000 0.00000 0.00000 2.09043 A50 2.07939 0.00000 0.00000 0.00000 0.00000 2.07939 A51 2.10630 0.00000 0.00000 0.00000 0.00000 2.10631 A52 2.10028 0.00000 0.00000 0.00000 0.00000 2.10029 A53 2.07645 0.00000 0.00000 0.00000 0.00000 2.07645 A54 2.08794 0.00000 0.00000 0.00000 0.00000 2.08794 A55 2.09921 0.00000 0.00000 0.00000 0.00000 2.09921 A56 2.09599 0.00000 0.00000 0.00000 0.00000 2.09599 A57 2.09185 0.00000 0.00000 0.00000 0.00000 2.09185 A58 2.09286 0.00000 0.00000 0.00000 0.00000 2.09286 A59 2.09847 0.00000 0.00000 0.00000 0.00000 2.09847 A60 2.08788 0.00000 0.00000 0.00000 0.00000 2.08788 A61 2.09572 0.00000 0.00000 0.00000 0.00000 2.09572 A62 2.09958 0.00000 0.00000 0.00000 0.00000 2.09958 A63 2.10633 0.00000 0.00000 0.00000 0.00000 2.10633 A64 2.08526 0.00000 0.00000 0.00000 0.00000 2.08526 A65 2.09158 0.00000 0.00000 0.00000 0.00000 2.09157 A66 2.09924 0.00000 0.00000 0.00000 0.00000 2.09924 A67 2.13976 0.00000 0.00000 0.00000 0.00000 2.13976 A68 2.04377 0.00000 0.00000 0.00000 0.00000 2.04377 A69 2.09304 0.00000 0.00000 0.00000 0.00000 2.09304 A70 2.08884 0.00000 0.00000 0.00000 0.00000 2.08884 A71 2.10130 0.00000 0.00000 0.00000 0.00000 2.10130 A72 2.06891 0.00000 0.00000 0.00000 0.00000 2.06891 A73 2.07603 0.00000 0.00000 0.00000 0.00000 2.07603 A74 2.13824 0.00000 0.00000 0.00000 0.00000 2.13824 A75 2.06201 0.00000 0.00000 0.00000 0.00000 2.06201 A76 2.10255 0.00000 0.00000 0.00000 0.00000 2.10255 A77 2.11863 0.00000 0.00000 0.00000 0.00000 2.11863 A78 2.08163 0.00000 0.00000 0.00000 0.00000 2.08163 A79 2.11828 0.00000 0.00000 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0.00000 0.00000 0.01590 D89 3.13797 0.00000 0.00000 0.00000 0.00000 3.13798 D90 0.00040 0.00000 0.00000 0.00000 0.00000 0.00040 D91 0.00603 0.00000 0.00000 0.00000 0.00000 0.00603 D92 -3.13155 0.00000 0.00000 0.00000 0.00000 -3.13155 D93 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D94 0.00317 0.00000 0.00000 0.00000 0.00000 0.00317 D95 -0.00401 0.00000 0.00000 0.00000 0.00000 -0.00402 D96 3.14074 0.00000 0.00000 0.00000 0.00000 3.14074 D97 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 D98 -3.13508 0.00000 0.00000 0.00000 0.00000 -3.13507 D99 3.13841 0.00000 0.00000 0.00000 0.00000 3.13841 D100 0.00334 0.00000 0.00000 0.00000 0.00000 0.00335 D101 -3.10966 0.00000 0.00000 0.00000 0.00000 -3.10965 D102 0.02720 0.00000 0.00000 0.00000 0.00000 0.02720 D103 0.00175 0.00000 0.00001 0.00000 0.00000 0.00176 D104 3.13861 0.00000 0.00000 0.00000 0.00000 3.13861 D105 -0.02215 0.00000 0.00000 0.00000 0.00000 -0.02215 D106 3.10872 0.00000 0.00000 0.00000 0.00000 3.10872 D107 -3.13280 0.00000 0.00000 0.00000 0.00000 -3.13280 D108 -0.00193 0.00000 -0.00001 0.00000 -0.00001 -0.00194 D109 3.13917 0.00000 0.00000 0.00000 0.00000 3.13917 D110 -0.00043 0.00000 0.00000 0.00000 0.00000 -0.00043 D111 0.00235 0.00000 0.00000 0.00000 0.00000 0.00235 D112 -3.13725 0.00000 0.00000 0.00000 0.00000 -3.13725 D113 -3.14042 0.00000 0.00000 0.00000 0.00000 -3.14042 D114 0.00062 0.00000 0.00000 0.00000 0.00000 0.00062 D115 -0.00082 0.00000 0.00000 0.00000 0.00000 -0.00083 D116 3.14022 0.00000 0.00000 0.00000 0.00000 3.14022 D117 0.00068 0.00000 0.00000 0.00000 0.00000 0.00069 D118 3.14116 0.00000 0.00000 0.00000 0.00000 3.14116 D119 -3.14036 0.00000 0.00000 0.00000 0.00000 -3.14035 D120 0.00012 0.00000 0.00000 0.00000 0.00000 0.00012 D121 3.13177 0.00000 0.00000 0.00000 0.00000 3.13176 D122 0.00071 0.00000 0.00000 0.00000 0.00000 0.00072 D123 -0.00873 0.00000 0.00000 0.00000 0.00000 -0.00873 D124 -3.13978 0.00000 0.00000 0.00000 0.00000 -3.13978 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000041 0.000006 NO RMS Displacement 0.000010 0.000004 NO Predicted change in Energy=-6.021706D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992905 7.927686 6.677243 2 9 0 -2.007020 10.812345 2.835658 3 9 0 2.412025 9.469444 -0.000117 4 8 0 1.072983 8.393431 4.471208 5 7 0 1.117255 11.169693 5.084438 6 7 0 2.151768 10.906542 5.914741 7 7 0 2.699660 12.550846 4.462372 8 7 0 -0.511388 7.358182 6.486224 9 7 0 3.789807 4.281902 11.978590 10 6 0 3.071515 11.759317 5.503180 11 6 0 1.464073 12.145309 4.227288 12 6 0 -0.104885 10.396139 5.145312 13 6 0 -0.064485 9.169022 4.193430 14 6 0 -1.365201 8.319446 4.372160 15 6 0 -1.373768 7.104245 3.433531 16 6 0 -1.499388 7.859306 5.800357 17 6 0 -2.209266 7.235656 8.040536 18 6 0 -0.890949 7.007098 7.765327 19 6 0 2.997861 4.744254 11.268433 20 6 0 0.109684 6.428974 8.681393 21 6 0 -0.108393 6.398454 10.064219 22 6 0 0.832830 5.843614 10.916359 23 6 0 2.017518 5.316178 10.389620 24 6 0 2.251285 5.348927 9.010533 25 6 0 1.300601 5.902594 8.167336 26 6 0 0.062454 9.652386 2.751353 27 6 0 1.187976 9.325458 1.997130 28 6 0 1.313251 9.799682 0.701562 29 6 0 0.352934 10.600272 0.105803 30 6 0 -0.775603 10.932586 0.846863 31 6 0 -0.899269 10.457751 2.141294 32 1 0 4.042592 11.816642 5.974276 33 1 0 0.794605 12.524709 3.468804 34 1 0 0.904677 7.946523 5.320410 35 1 0 -2.219800 8.957040 4.135845 36 1 0 -2.757782 7.022038 8.945754 37 1 0 -1.011568 6.825577 10.485834 38 1 0 0.658245 5.825459 11.985913 39 1 0 3.170003 4.940433 8.605433 40 1 0 1.475419 5.924263 7.098182 41 1 0 1.961287 8.705435 2.430136 42 1 0 0.485436 10.953809 -0.909427 43 1 0 -1.558930 11.555862 0.432554 44 1 0 -0.946212 11.045169 4.900705 45 1 0 -0.210284 10.061436 6.177616 46 1 0 -0.494591 6.482329 3.614652 47 1 0 -2.270373 6.502886 3.599939 48 1 0 -1.365050 7.426657 2.389959 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.904182 0.000000 3 F 8.727967 5.419683 0.000000 4 O 4.649189 4.244124 4.789946 0.000000 5 N 5.471842 3.865980 5.515430 2.843526 0.000000 6 N 5.993551 5.175437 6.092498 3.092458 1.352357 7 N 7.660584 5.274601 5.430616 4.464332 2.190560 8 N 2.553184 5.243547 7.421347 2.764464 4.375511 9 N 9.348861 12.642907 13.126245 8.980345 10.105124 10 C 7.268907 5.814116 5.997059 4.048245 2.083779 11 C 6.607214 3.970128 5.092134 3.780084 1.344178 12 C 4.096429 3.020901 5.802503 2.419221 1.447659 13 C 4.035577 2.884007 4.879466 1.404470 2.488592 14 C 2.848913 2.997885 5.891242 2.441316 3.846275 15 C 3.717704 3.808998 5.631725 2.953873 5.045647 16 C 1.733262 4.215159 7.178941 2.944320 4.279955 17 C 1.718012 6.318572 9.539299 4.985349 5.939773 18 C 2.539612 6.326701 8.790614 4.078010 5.342962 19 C 8.191614 11.531793 12.233186 7.951347 9.113986 20 C 3.986078 7.607036 9.482291 4.744755 6.035537 21 C 4.704314 8.679822 10.820089 6.054532 7.004652 22 C 6.078627 9.902058 11.610768 6.935359 7.903120 23 C 6.760625 10.171877 11.196065 6.737153 7.951042 24 C 6.292517 9.279611 9.909405 5.591321 7.112072 25 C 4.975496 7.966982 8.981368 4.462896 6.105752 26 C 5.265208 2.373886 3.622780 2.358821 2.976257 27 C 6.429385 3.622425 2.346917 2.646311 3.596898 28 C 7.599744 4.074808 1.344884 4.030571 4.596188 29 C 7.843543 3.614757 2.351563 4.944226 5.069046 30 C 6.923813 2.342254 3.608203 4.795879 4.647169 31 C 5.599944 1.354619 4.065349 3.685063 3.638038 32 H 8.069471 6.888929 6.622798 4.774533 3.125373 33 H 6.765496 3.343975 4.897357 4.260255 2.133177 34 H 4.127044 4.781727 5.735800 0.974268 3.238780 35 H 2.848852 2.275504 6.230774 3.357461 4.114802 36 H 2.453900 7.229338 10.618159 6.047896 6.865035 37 H 4.432349 8.683919 11.343112 6.555857 7.251091 38 H 6.777333 10.756386 12.649873 7.952187 8.740817 39 H 7.114987 9.724773 9.754074 5.780355 7.444116 40 H 4.914958 7.361375 7.989455 3.627636 5.630096 41 H 6.571668 4.511206 2.587085 2.247755 3.718908 42 H 8.877716 4.500890 2.596523 5.987652 6.030938 43 H 7.363157 2.555096 4.506531 5.765298 5.380624 44 H 4.130827 2.333225 6.146440 3.360555 2.075370 45 H 3.541962 3.867920 6.737310 2.709399 2.045881 46 H 4.208335 4.652237 5.517049 2.615967 5.170077 47 H 3.467262 4.384623 6.609517 3.938439 5.954733 48 H 4.613214 3.474717 4.914441 3.348172 5.237592 6 7 8 9 10 6 N 0.000000 7 N 2.261260 0.000000 8 N 4.473237 6.431995 0.000000 9 N 9.129036 11.227528 7.624294 0.000000 10 C 1.320054 1.359440 5.759649 9.917591 0.000000 11 C 2.203398 1.321514 5.649940 11.283833 2.088243 12 C 2.438240 3.602033 3.345516 9.962240 3.475031 13 C 3.300556 4.376021 2.955634 9.967359 4.273122 14 C 4.630518 5.868217 2.474327 10.036615 5.726811 15 C 5.748328 6.878720 3.182313 10.375267 6.761189 16 C 4.757065 6.436827 1.302951 8.885042 6.015941 17 C 6.083833 8.071682 2.305143 7.760271 7.401914 18 C 5.280952 7.384790 1.379648 6.862052 6.588020 19 C 8.206807 10.361190 6.482050 1.159859 9.080456 20 C 5.645625 7.873082 2.463316 5.387460 6.876484 21 C 6.530647 8.781672 3.726329 4.831208 7.723583 22 C 7.238026 9.493469 4.871030 3.508703 8.325248 23 C 7.162034 9.377526 5.079532 2.595296 8.154890 24 C 6.362462 8.529622 4.247541 3.509267 7.353054 25 C 5.553212 7.738435 2.868480 4.832023 6.673460 26 C 3.993139 4.275922 4.420625 11.308278 4.589788 27 C 4.333175 4.331944 5.187483 11.482009 4.665166 28 C 5.394950 4.861556 6.538543 12.796507 5.476057 29 C 6.088790 5.318980 7.208881 13.881533 6.153514 30 C 5.852655 5.269547 6.681959 13.747361 6.096318 31 C 4.873309 4.766627 5.351280 12.526010 5.363159 32 H 2.099296 2.151366 6.393645 9.637842 1.080837 33 H 3.231558 2.148742 6.124006 12.220130 3.147829 34 H 3.266524 5.015773 1.926268 8.129255 4.389304 35 H 5.106431 6.101077 3.316519 10.930733 6.141692 36 H 6.955580 8.969509 3.347919 7.718638 8.262798 37 H 6.896076 9.101319 4.065800 5.634874 8.114198 38 H 8.056497 10.295721 5.827852 3.491318 9.113746 39 H 6.623525 8.677820 4.887658 3.492279 7.492052 40 H 5.165374 7.235873 2.525474 5.645540 6.256150 41 H 4.125970 4.411617 4.937718 10.681016 4.472404 42 H 7.024825 6.025740 8.283589 14.884025 6.961191 43 H 6.651712 5.946849 7.440752 14.657095 6.869765 44 H 3.262663 3.968826 4.036931 10.875115 4.124939 45 H 2.522419 4.196069 2.737423 9.113454 3.756044 46 H 5.645112 6.910048 3.002220 9.651601 6.643060 47 H 6.656262 7.875458 3.486575 10.576405 7.732280 48 H 6.074677 6.861055 4.184832 11.331544 6.938818 11 12 13 14 15 11 C 0.000000 12 C 2.522696 0.000000 13 C 3.346031 1.553554 0.000000 14 C 4.760568 2.549277 1.563837 0.000000 15 C 5.839154 3.921330 2.560268 1.535517 0.000000 16 C 5.443020 2.968037 2.521213 1.506480 2.487521 17 C 7.220732 4.774871 4.810220 3.917145 4.683996 18 C 6.668212 4.355224 4.256220 3.668890 4.359702 19 C 10.329852 8.891763 8.888881 8.909371 9.277197 20 C 7.372239 5.318676 5.261180 4.931396 5.495150 21 C 8.340788 6.338544 6.491852 6.137533 6.787145 22 C 9.211595 7.410113 7.553892 7.334004 7.902593 23 C 9.215078 7.603510 7.587616 7.528096 7.942617 24 C 8.348050 6.779810 6.569658 6.589193 6.879324 25 C 7.383914 5.594637 5.322118 5.229821 5.568224 26 C 3.218320 2.512411 1.526217 2.538098 3.003519 27 C 3.605745 3.567759 2.533153 3.629262 3.682332 28 C 4.237389 4.702530 3.806446 4.778964 4.684987 29 C 4.539648 5.064377 4.351023 5.133805 5.126156 30 C 4.232509 4.383413 3.849072 4.427623 4.658846 31 C 3.575557 3.107888 2.562995 3.125092 3.625056 32 H 3.131892 4.461679 5.200903 6.636368 7.615709 33 H 1.080477 2.854921 3.538892 4.813009 5.838195 34 H 4.374659 2.655277 1.924543 2.488091 3.075883 35 H 4.872817 2.750072 2.166479 1.092112 2.154499 36 H 8.144684 5.732868 5.869239 4.953818 5.683912 37 H 8.578913 6.487848 6.781081 6.303469 7.067095 38 H 10.039229 8.262403 8.510262 8.263386 8.882995 39 H 8.601661 7.243070 6.914380 7.064446 7.216405 40 H 6.851538 5.129205 4.619238 4.608386 4.789560 41 H 3.912763 3.807851 2.725412 3.871171 3.833171 42 H 5.363138 6.108956 5.433877 6.185458 6.094019 43 H 4.887331 5.066487 4.698357 5.102197 5.371875 44 H 2.733729 1.090368 2.190344 2.807931 4.226853 45 H 3.309044 1.090315 2.180517 2.761889 4.198652 46 H 6.023373 4.220509 2.781779 2.169510 1.092032 47 H 6.795336 4.715394 3.510905 2.171532 1.092348 48 H 5.800465 4.242383 2.824856 2.173981 1.092277 16 17 18 19 20 16 C 0.000000 17 C 2.431310 0.000000 18 C 2.226558 1.365993 0.000000 19 C 7.734898 6.613665 5.702198 0.000000 20 C 3.596572 2.537511 1.474677 4.227602 0.000000 21 C 4.716935 3.034776 2.503547 3.719586 1.400248 22 C 5.972916 4.411630 3.775462 2.453550 2.420879 23 C 6.316443 5.202720 4.266768 1.435438 2.792165 24 C 5.538482 4.939348 3.764799 2.453797 2.421010 25 C 4.155869 3.756633 2.486852 3.720114 1.399861 26 C 3.866641 6.243136 5.748605 10.258997 6.749666 27 C 4.882219 7.240945 6.555060 10.498580 7.364218 28 C 6.137891 8.534805 7.909096 11.834442 8.745739 29 C 6.585737 8.991412 8.551400 12.879941 9.539373 30 C 5.874182 8.214111 7.955369 12.694235 9.079985 31 C 4.527781 6.848287 6.598243 11.451477 7.747382 32 H 6.812070 8.021259 7.118947 8.895968 7.198834 33 H 5.697765 7.609077 7.193416 11.234947 8.049732 34 H 2.453056 4.195361 3.175596 7.072122 3.772423 35 H 2.120050 4.267304 4.329116 9.790064 5.699089 36 H 3.489713 1.079779 2.208777 6.611396 2.940064 37 H 4.822890 2.753567 2.729224 4.584745 2.161136 38 H 6.859520 5.077132 4.648615 2.675366 3.403675 39 H 6.179926 5.875686 4.633381 2.675760 3.403980 40 H 3.778653 4.023019 2.686505 4.593609 2.150935 41 H 4.904140 7.143552 6.283618 9.740684 6.905716 42 H 7.650926 10.059220 9.629243 13.898602 10.611275 43 H 6.517774 8.773170 8.654883 13.585971 9.854573 44 H 3.356352 5.095707 4.951275 9.788013 6.059519 45 H 2.579436 3.930831 3.509004 8.030009 4.423354 46 H 2.771820 4.805835 4.202449 8.590604 5.102926 47 H 2.697431 4.501065 4.416729 9.468520 5.611712 48 H 3.440356 5.716485 5.412521 10.249760 6.538529 21 22 23 24 25 21 C 0.000000 22 C 1.385601 0.000000 23 C 2.407635 1.399689 0.000000 24 C 2.789237 2.426706 1.399143 0.000000 25 C 2.414395 2.789160 2.407571 1.386120 0.000000 26 C 8.005952 9.042540 8.998227 7.904940 6.702747 27 C 8.679046 9.581336 9.337899 8.132112 7.056920 28 C 10.062244 10.964641 10.698423 9.472493 8.421712 29 C 10.818416 11.820499 11.681154 10.510688 9.378409 30 C 10.293841 11.396466 11.419710 10.343346 9.121446 31 C 8.937343 10.064402 10.147822 9.122089 7.867786 32 H 7.957077 8.390698 8.114938 7.366069 6.877790 33 H 9.046872 10.005227 10.067578 9.182839 8.135394 34 H 5.091812 5.978463 5.818420 4.709338 3.526951 35 H 6.793380 8.061472 8.385728 7.534697 6.162449 36 H 2.942632 4.261979 5.272400 5.281501 4.281303 37 H 1.084398 2.133402 3.385691 3.873399 3.401978 38 H 2.146850 1.083862 2.157578 3.408482 3.872996 39 H 3.873211 3.408591 2.157019 1.083981 2.147638 40 H 3.395687 3.872711 3.390752 2.142444 1.083569 41 H 8.239232 9.026594 8.651219 7.392690 6.419336 42 H 11.896419 12.887358 12.720009 11.529897 10.419544 43 H 11.021428 12.176225 12.282825 11.252800 9.998160 44 H 6.996840 8.149187 8.469546 7.717632 6.493467 45 H 5.341676 6.429136 6.724697 6.024325 4.851569 46 H 6.461663 7.448820 7.319207 6.159543 4.928056 47 H 6.817036 7.974616 8.117515 7.145036 5.828664 48 H 7.844148 8.946295 8.938147 7.824758 6.542672 26 27 28 29 30 26 C 0.000000 27 C 1.393748 0.000000 28 C 2.405792 1.385308 0.000000 29 C 2.825208 2.428902 1.384949 0.000000 30 C 2.443018 2.785968 2.380734 1.390395 0.000000 31 C 1.394882 2.378963 2.720502 2.394065 1.384310 32 H 5.559922 5.492952 6.270482 7.037905 7.091328 33 H 3.049758 3.543413 3.918214 3.899783 3.446011 34 H 3.196774 3.609143 4.993485 5.876983 5.634939 35 H 2.758443 4.040145 4.998680 5.055731 4.099499 36 H 7.296784 8.316136 9.604963 10.031203 9.209422 37 H 8.304612 9.118416 10.487234 11.129027 10.480123 38 H 10.013862 10.597471 11.981655 12.807383 12.337630 39 H 8.132011 8.174750 9.462082 10.593081 10.567361 40 H 5.898330 6.137710 7.480770 8.486366 8.320420 41 H 2.146034 1.081634 2.145996 3.402901 3.867496 42 H 3.908187 3.404873 2.147690 1.083161 2.162226 43 H 3.410123 3.868862 3.377271 2.162207 1.083386 44 H 2.752628 3.992858 4.928409 4.987664 4.058992 45 H 3.461355 4.469145 5.690065 6.121639 5.430968 46 H 3.332393 3.678423 4.770662 5.476109 5.248277 47 H 4.010179 4.743004 5.666729 5.989933 5.425496 48 H 2.668753 3.205885 3.956668 4.270909 3.875581 31 32 33 34 35 31 C 0.000000 32 H 6.400025 0.000000 33 H 2.983925 4.162711 0.000000 34 H 4.434779 5.025124 4.939671 0.000000 35 H 2.823858 7.125637 4.718035 3.490945 0.000000 36 H 7.845946 8.835327 8.537905 5.235589 5.212377 37 H 9.101464 8.414834 9.218519 5.622288 6.806271 38 H 10.990928 9.137169 10.836960 6.999183 8.928242 39 H 9.422572 7.413949 9.463018 4.995963 8.072194 40 H 7.124773 6.524851 7.563186 2.752409 5.623861 41 H 3.367020 5.154839 4.126359 3.169551 4.522636 42 H 3.386795 7.796359 4.661783 6.930397 6.063016 43 H 2.135602 7.883891 3.961895 6.556510 4.572198 44 H 2.821633 5.160998 2.696262 3.633669 2.562678 45 H 4.113837 4.605329 3.796733 2.539842 3.070288 46 H 4.258935 7.389773 6.180102 2.647910 3.061401 47 H 4.432666 8.586443 6.758228 3.889094 2.512493 48 H 3.076738 7.833383 5.640758 3.742922 2.474023 36 37 38 39 40 36 H 0.000000 37 H 2.336602 0.000000 38 H 4.726903 2.457386 0.000000 39 H 6.291863 4.957340 4.303470 0.000000 40 H 4.747486 4.298099 4.956556 2.472113 0.000000 41 H 8.219288 8.790108 10.065041 7.332838 5.455423 42 H 11.095128 12.212097 13.878748 11.571523 9.507797 43 H 9.719433 11.124013 13.085622 11.529209 9.238657 44 H 5.985798 7.000207 8.945380 8.242332 6.075926 45 H 4.836349 5.447347 7.241144 6.598887 4.561276 46 H 5.816697 6.899147 8.475761 6.380798 4.040713 47 H 5.393035 7.007445 8.908438 7.556052 5.157855 48 H 6.714303 8.125851 9.936795 8.085798 5.700247 41 42 43 44 45 41 H 0.000000 42 H 4.287891 0.000000 43 H 4.950474 2.518494 0.000000 44 H 4.475669 5.984613 4.538789 0.000000 45 H 4.538509 7.176805 6.087519 1.771954 0.000000 46 H 3.518041 6.435983 6.082705 4.762079 4.411306 47 H 4.911884 6.909383 6.005917 4.906906 4.853006 48 H 3.563902 5.172141 4.573768 4.424126 4.756247 46 47 48 46 H 0.000000 47 H 1.775962 0.000000 48 H 1.774635 1.771162 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2319119 0.0729733 0.0655470 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.4768800933 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4344238852 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-13308.chk" B after Tr= -0.000016 -0.000001 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 7.55D-15 for 3654. Iteration 1 A*A^-1 deviation from orthogonality is 2.73D-15 for 3664 3574. Iteration 1 A^-1*A deviation from unit magnitude is 7.55D-15 for 3654. Iteration 1 A^-1*A deviation from orthogonality is 1.93D-15 for 3664 3574. Error on total polarization charges = 0.01037 SCF Done: E(RwB97XD) = -1794.99735037 A.U. after 3 cycles NFock= 3 Conv=0.62D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000084 0.000002052 0.000001299 2 9 0.000000371 0.000001821 0.000001236 3 9 -0.000001589 -0.000000490 -0.000000632 4 8 -0.000000594 -0.000000436 -0.000000125 5 7 0.000001663 -0.000000420 0.000000105 6 7 0.000001592 -0.000001256 -0.000000401 7 7 0.000002151 -0.000001332 -0.000000461 8 7 -0.000000179 0.000000386 0.000000205 9 7 -0.000000090 -0.000003035 -0.000001919 10 6 0.000002033 -0.000001826 -0.000000663 11 6 0.000001807 -0.000000410 0.000000144 12 6 0.000001075 0.000000321 0.000000492 13 6 -0.000000004 0.000000434 0.000000241 14 6 -0.000000675 0.000001174 0.000000602 15 6 -0.000001664 0.000001342 0.000000454 16 6 -0.000000272 0.000001106 0.000000618 17 6 0.000000231 0.000001224 0.000000802 18 6 -0.000000074 0.000000461 0.000000176 19 6 -0.000000066 -0.000002560 -0.000001691 20 6 -0.000000036 -0.000000328 -0.000000249 21 6 0.000000479 -0.000000354 -0.000000106 22 6 0.000000496 -0.000001046 -0.000000562 23 6 -0.000000077 -0.000001758 -0.000001093 24 6 -0.000000574 -0.000001769 -0.000001185 25 6 -0.000000623 -0.000001011 -0.000000754 26 6 -0.000000409 0.000000568 0.000000247 27 6 -0.000000874 0.000000004 -0.000000187 28 6 -0.000000971 0.000000031 -0.000000274 29 6 -0.000000864 0.000000748 0.000000311 30 6 -0.000000364 0.000001324 0.000000792 31 6 -0.000000048 0.000001226 0.000000740 32 1 0.000002295 -0.000002440 -0.000001037 33 1 0.000001715 0.000000010 0.000000408 34 1 -0.000000370 -0.000000283 -0.000000360 35 1 -0.000000265 0.000001816 0.000001084 36 1 0.000000420 0.000001459 0.000000987 37 1 0.000000942 0.000000156 0.000000294 38 1 0.000000897 -0.000001098 -0.000000507 39 1 -0.000001034 -0.000002260 -0.000001640 40 1 -0.000001016 -0.000000991 -0.000000814 41 1 -0.000001072 -0.000000571 -0.000000619 42 1 -0.000000993 0.000000801 0.000000270 43 1 -0.000000080 0.000001879 0.000001161 44 1 0.000001361 0.000000897 0.000000864 45 1 0.000001244 0.000000213 0.000000418 46 1 -0.000002036 0.000000776 0.000000037 47 1 -0.000002021 0.000001923 0.000000754 48 1 -0.000001922 0.000001521 0.000000536 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003035 RMS 0.000001081 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000000298 RMS 0.000000067 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 43 42 45 44 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 DE= -2.64D-11 DEPred=-6.02D-11 R= 4.38D-01 Trust test= 4.38D-01 RLast= 6.94D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 -1 0 -1 -1 0 0 -1 -1 -1 -1 0 0 -1 0 -1 ITU= 0 0 -1 0 -1 0 -1 0 -1 0 1 -1 0 0 0 0 0 -1 0 0 ITU= -1 -1 0 -1 -1 0 -1 -1 0 0 -1 0 -1 0 0 0 -1 0 0 0 ITU= -1 0 0 0 0 0 0 -1 0 1 -1 1 1 1 0 -1 0 0 Eigenvalues --- 0.00072 0.00215 0.00355 0.00538 0.00605 Eigenvalues --- 0.00742 0.01048 0.01380 0.01617 0.01724 Eigenvalues --- 0.01866 0.01929 0.02004 0.02059 0.02103 Eigenvalues --- 0.02113 0.02152 0.02175 0.02185 0.02214 Eigenvalues --- 0.02227 0.02241 0.02254 0.02274 0.02312 Eigenvalues --- 0.02322 0.02454 0.02503 0.02642 0.02710 Eigenvalues --- 0.03018 0.03315 0.03802 0.04357 0.04722 Eigenvalues --- 0.05003 0.05301 0.05468 0.05541 0.05581 Eigenvalues --- 0.05776 0.06074 0.06611 0.06996 0.07522 Eigenvalues --- 0.08358 0.09035 0.09651 0.10263 0.12210 Eigenvalues --- 0.13374 0.14414 0.14867 0.15306 0.15444 Eigenvalues --- 0.15648 0.15819 0.15927 0.15981 0.15991 Eigenvalues --- 0.16026 0.16065 0.16254 0.16931 0.17357 Eigenvalues --- 0.19165 0.19776 0.20831 0.21586 0.21655 Eigenvalues --- 0.21962 0.22257 0.22800 0.22814 0.23094 Eigenvalues --- 0.23506 0.24390 0.24719 0.24875 0.25014 Eigenvalues --- 0.25264 0.25752 0.26375 0.27529 0.28111 Eigenvalues --- 0.28807 0.29097 0.30134 0.31023 0.31653 Eigenvalues --- 0.32381 0.33104 0.33568 0.34406 0.34426 Eigenvalues --- 0.34637 0.34722 0.34910 0.35314 0.35378 Eigenvalues --- 0.35489 0.35538 0.35582 0.35644 0.35722 Eigenvalues --- 0.36004 0.36255 0.36471 0.36590 0.36861 Eigenvalues --- 0.38195 0.39258 0.40267 0.41330 0.41910 Eigenvalues --- 0.43174 0.43591 0.44289 0.45174 0.45659 Eigenvalues --- 0.46039 0.46320 0.47215 0.47577 0.47856 Eigenvalues --- 0.48539 0.49488 0.50860 0.51574 0.52283 Eigenvalues --- 0.52795 0.53246 0.54961 0.55782 0.59251 Eigenvalues --- 0.61886 0.65853 1.28281 En-DIIS/RFO-DIIS IScMMF= 0 using points: 78 77 76 75 74 RFO step: Lambda=-3.21287502D-12. DidBck=T Rises=F RFO-DIIS coefs: 0.32731 0.15738 0.13348 0.30064 0.08119 Iteration 1 RMS(Cart)= 0.00000897 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27539 0.00000 0.00000 0.00000 0.00000 3.27539 R2 3.24657 0.00000 0.00000 0.00000 0.00000 3.24657 R3 2.55986 0.00000 0.00000 0.00000 0.00000 2.55986 R4 2.54146 0.00000 0.00000 0.00000 0.00000 2.54146 R5 2.65406 0.00000 0.00000 0.00000 0.00000 2.65406 R6 1.84110 0.00000 0.00000 0.00000 0.00000 1.84110 R7 2.55558 0.00000 0.00000 0.00000 0.00000 2.55558 R8 2.54013 0.00000 0.00000 0.00000 0.00000 2.54013 R9 2.73568 0.00000 0.00000 0.00000 0.00000 2.73568 R10 2.49454 0.00000 0.00000 0.00000 0.00000 2.49454 R11 2.56897 0.00000 0.00000 0.00000 0.00000 2.56897 R12 2.49730 0.00000 0.00000 0.00000 0.00000 2.49730 R13 2.46222 0.00000 0.00000 0.00000 0.00000 2.46222 R14 2.60716 0.00000 0.00000 0.00000 0.00000 2.60716 R15 2.19181 0.00000 0.00000 0.00000 0.00000 2.19182 R16 2.04249 0.00000 0.00000 0.00000 0.00000 2.04249 R17 2.04181 0.00000 0.00000 0.00000 0.00000 2.04181 R18 2.93579 0.00000 0.00000 0.00000 0.00000 2.93579 R19 2.06050 0.00000 0.00000 0.00000 0.00000 2.06050 R20 2.06040 0.00000 0.00000 0.00000 0.00000 2.06040 R21 2.95522 0.00000 0.00000 0.00000 0.00000 2.95522 R22 2.88413 0.00000 0.00000 0.00000 0.00000 2.88413 R23 2.90171 0.00000 0.00000 0.00000 0.00000 2.90171 R24 2.84683 0.00000 0.00000 0.00000 0.00000 2.84684 R25 2.06379 0.00000 0.00000 0.00000 0.00000 2.06379 R26 2.06364 0.00000 0.00000 0.00000 0.00000 2.06364 R27 2.06424 0.00000 0.00000 0.00000 0.00000 2.06424 R28 2.06410 0.00000 0.00000 0.00000 0.00000 2.06410 R29 2.58135 0.00000 0.00000 0.00000 0.00000 2.58135 R30 2.04049 0.00000 0.00000 0.00000 0.00000 2.04049 R31 2.78674 0.00000 0.00000 0.00000 0.00000 2.78674 R32 2.71258 0.00000 0.00000 0.00000 0.00000 2.71258 R33 2.64609 0.00000 0.00000 0.00000 0.00000 2.64609 R34 2.64535 0.00000 0.00000 0.00000 0.00000 2.64535 R35 2.61841 0.00000 0.00000 0.00000 0.00000 2.61841 R36 2.04922 0.00000 0.00000 0.00000 0.00000 2.04922 R37 2.64503 0.00000 0.00000 0.00000 0.00000 2.64503 R38 2.04820 0.00000 0.00000 0.00000 0.00000 2.04820 R39 2.64400 0.00000 0.00000 0.00000 0.00000 2.64400 R40 2.61939 0.00000 0.00000 0.00000 0.00000 2.61939 R41 2.04843 0.00000 0.00000 0.00000 0.00000 2.04843 R42 2.04765 0.00000 0.00000 0.00000 0.00000 2.04765 R43 2.63380 0.00000 0.00000 0.00000 0.00000 2.63380 R44 2.63595 0.00000 0.00000 0.00000 0.00000 2.63594 R45 2.61785 0.00000 0.00000 0.00000 0.00000 2.61785 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61717 0.00000 0.00000 0.00000 0.00000 2.61717 R48 2.62746 0.00000 0.00000 0.00000 0.00000 2.62746 R49 2.04688 0.00000 0.00000 0.00000 0.00000 2.04688 R50 2.61597 0.00000 0.00000 0.00000 0.00000 2.61597 R51 2.04730 0.00000 0.00000 0.00000 0.00000 2.04730 A1 1.56332 0.00000 0.00000 0.00000 0.00000 1.56333 A2 1.86063 0.00000 0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000045 0.000006 NO RMS Displacement 0.000009 0.000004 NO Predicted change in Energy=-5.622740D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992903 7.927690 6.677241 2 9 0 -2.007022 10.812338 2.835659 3 9 0 2.412020 9.469442 -0.000123 4 8 0 1.072989 8.393434 4.471206 5 7 0 1.117256 11.169697 5.084440 6 7 0 2.151772 10.906547 5.914740 7 7 0 2.699653 12.550860 4.462377 8 7 0 -0.511388 7.358181 6.486225 9 7 0 3.789802 4.281890 11.978586 10 6 0 3.071514 11.759328 5.503181 11 6 0 1.464068 12.145318 4.227294 12 6 0 -0.104882 10.396140 5.145314 13 6 0 -0.064480 9.169024 4.193430 14 6 0 -1.365195 8.319446 4.372159 15 6 0 -1.373756 7.104243 3.433532 16 6 0 -1.499385 7.859307 5.800357 17 6 0 -2.209265 7.235663 8.040537 18 6 0 -0.890950 7.007100 7.765328 19 6 0 2.997855 4.744245 11.268431 20 6 0 0.109682 6.428973 8.681394 21 6 0 -0.108390 6.398462 10.064221 22 6 0 0.832831 5.843618 10.916360 23 6 0 2.017513 5.316171 10.389619 24 6 0 2.251276 5.348911 9.010531 25 6 0 1.300592 5.902582 8.167336 26 6 0 0.062458 9.652388 2.751353 27 6 0 1.187978 9.325460 1.997128 28 6 0 1.313248 9.799681 0.701558 29 6 0 0.352928 10.600268 0.105800 30 6 0 -0.775608 10.932580 0.846861 31 6 0 -0.899270 10.457748 2.141294 32 1 0 4.042592 11.816656 5.974276 33 1 0 0.794597 12.524720 3.468814 34 1 0 0.904682 7.946524 5.320408 35 1 0 -2.219794 8.957037 4.135841 36 1 0 -2.757782 7.022049 8.945756 37 1 0 -1.011560 6.825595 10.485838 38 1 0 0.658250 5.825471 11.985915 39 1 0 3.169990 4.940409 8.605430 40 1 0 1.475407 5.924244 7.098181 41 1 0 1.961291 8.705439 2.430134 42 1 0 0.485426 10.953802 -0.909432 43 1 0 -1.558938 11.555853 0.432553 44 1 0 -0.946210 11.045167 4.900706 45 1 0 -0.210281 10.061437 6.177617 46 1 0 -0.494576 6.482333 3.614653 47 1 0 -2.270358 6.502880 3.599940 48 1 0 -1.365040 7.426655 2.389959 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.904172 0.000000 3 F 8.727966 5.419683 0.000000 4 O 4.649192 4.244123 4.789947 0.000000 5 N 5.471840 3.865984 5.515438 2.843528 0.000000 6 N 5.993553 5.175440 6.092504 3.092459 1.352357 7 N 7.660582 5.274605 5.430634 4.464337 2.190560 8 N 2.553183 5.243544 7.421351 2.764471 4.375516 9 N 9.348861 12.642904 13.126250 8.980345 10.105129 10 C 7.268908 5.814120 5.997072 4.048249 2.083779 11 C 6.607209 3.970132 5.092150 3.780089 1.344178 12 C 4.096427 3.020904 5.802507 2.419222 1.447659 13 C 4.035578 2.884006 4.879466 1.404470 2.488592 14 C 2.848914 2.997880 5.891239 2.441316 3.846276 15 C 3.717708 3.808995 5.631718 2.953869 5.045647 16 C 1.733263 4.215153 7.178941 2.944323 4.279956 17 C 1.718012 6.318565 9.539301 4.985353 5.939771 18 C 2.539611 6.326696 8.790619 4.078016 5.342964 19 C 8.191613 11.531790 12.233193 7.951349 9.113991 20 C 3.986077 7.607032 9.482297 4.744760 6.035541 21 C 4.704315 8.679816 10.820093 6.054534 7.004649 22 C 6.078628 9.902054 11.610773 6.935362 7.903120 23 C 6.760625 10.171875 11.196073 6.737157 7.951048 24 C 6.292516 9.279611 9.909415 5.591328 7.112084 25 C 4.975494 7.966981 8.981378 4.462905 6.105765 26 C 5.265207 2.373886 3.622780 2.358821 2.976259 27 C 6.429385 3.622425 2.346917 2.646311 3.596902 28 C 7.599742 4.074808 1.344884 4.030571 4.596195 29 C 7.843538 3.614757 2.351563 4.944227 5.069053 30 C 6.923806 2.342254 3.608204 4.795879 4.647174 31 C 5.599938 1.354619 4.065348 3.685063 3.638042 32 H 8.069473 6.888933 6.622811 4.774537 3.125373 33 H 6.765489 3.343980 4.897378 4.260261 2.133177 34 H 4.127047 4.781725 5.735800 0.974269 3.238783 35 H 2.848854 2.275497 6.230768 3.357461 4.114803 36 H 2.453900 7.229330 10.618161 6.047900 6.865032 37 H 4.432351 8.683910 11.343113 6.555857 7.251082 38 H 6.777335 10.756380 12.649876 7.952188 8.740813 39 H 7.114984 9.724775 9.754086 5.780362 7.444133 40 H 4.914954 7.361376 7.989468 3.627648 5.630116 41 H 6.571670 4.511206 2.587085 2.247755 3.718911 42 H 8.877710 4.500891 2.596523 5.987653 6.030946 43 H 7.363148 2.555096 4.506532 5.765298 5.380630 44 H 4.130822 2.333228 6.146442 3.360555 2.075369 45 H 3.541961 3.867921 6.737314 2.709401 2.045882 46 H 4.208342 4.652232 5.517040 2.615960 5.170072 47 H 3.467266 4.384621 6.609509 3.938435 5.954733 48 H 4.613216 3.474714 4.914433 3.348170 5.237593 6 7 8 9 10 6 N 0.000000 7 N 2.261260 0.000000 8 N 4.473245 6.432003 0.000000 9 N 9.129044 11.227541 7.624292 0.000000 10 C 1.320054 1.359440 5.759658 9.917605 0.000000 11 C 2.203398 1.321514 5.649945 11.283841 2.088244 12 C 2.438241 3.602032 3.345518 9.962240 3.475031 13 C 3.300556 4.376023 2.955637 9.967358 4.273124 14 C 4.630519 5.868219 2.474327 10.036612 5.726813 15 C 5.748326 6.878722 3.182310 10.375257 6.761190 16 C 4.757068 6.436829 1.302951 8.885040 6.015945 17 C 6.083835 8.071680 2.305143 7.760271 7.401916 18 C 5.280958 7.384794 1.379649 6.862052 6.588027 19 C 8.206816 10.361203 6.482048 1.159859 9.080469 20 C 5.645634 7.873091 2.463316 5.387460 6.876495 21 C 6.530647 8.781672 3.726329 4.831209 7.723585 22 C 7.238028 9.493472 4.871029 3.508703 8.325253 23 C 7.162044 9.377539 5.079531 2.595296 8.154905 24 C 6.362479 8.529643 4.247540 3.509265 7.353077 25 C 5.553230 7.738455 2.868479 4.832022 6.673482 26 C 3.993140 4.275926 4.420628 11.308279 4.589790 27 C 4.333177 4.331953 5.187487 11.482012 4.665172 28 C 5.394956 4.861571 6.538546 12.796511 5.476066 29 C 6.088796 5.318994 7.208883 13.881536 6.153524 30 C 5.852660 5.269557 6.681958 13.747361 6.096325 31 C 4.873312 4.766633 5.351279 12.526010 5.363163 32 H 2.099296 2.151367 6.393655 9.637859 1.080837 33 H 3.231558 2.148742 6.124010 12.220136 3.147830 34 H 3.266528 5.015780 1.926273 8.129255 4.389310 35 H 5.106433 6.101078 3.316519 10.930732 6.141694 36 H 6.955581 8.969505 3.347919 7.718639 8.262798 37 H 6.896070 9.101310 4.065800 5.634875 8.114191 38 H 8.056495 10.295718 5.827851 3.491320 9.113745 39 H 6.623547 8.677849 4.887657 3.492276 7.492082 40 H 5.165399 7.235902 2.525474 5.645538 6.256180 41 H 4.125971 4.411627 4.937724 10.681019 4.472410 42 H 7.024832 6.025756 8.283590 14.884029 6.961202 43 H 6.651717 5.946858 7.440750 14.657095 6.869771 44 H 3.262663 3.968824 4.036931 10.875114 4.124938 45 H 2.522421 4.196068 2.737425 9.113455 3.756046 46 H 5.645106 6.910047 3.002218 9.651591 6.643057 47 H 6.656261 7.875460 3.486567 10.576390 7.732281 48 H 6.074677 6.861058 4.184830 11.331536 6.938820 11 12 13 14 15 11 C 0.000000 12 C 2.522694 0.000000 13 C 3.346033 1.553554 0.000000 14 C 4.760568 2.549278 1.563837 0.000000 15 C 5.839156 3.921330 2.560267 1.535517 0.000000 16 C 5.443020 2.968036 2.521214 1.506480 2.487522 17 C 7.220728 4.774868 4.810221 3.917147 4.683999 18 C 6.668214 4.355224 4.256222 3.668891 4.359702 19 C 10.329860 8.891764 8.888881 8.909368 9.277189 20 C 7.372244 5.318677 5.261182 4.931395 5.495147 21 C 8.340785 6.338540 6.491851 6.137533 6.787144 22 C 9.211595 7.410111 7.553892 7.334004 7.902590 23 C 9.215086 7.603512 7.587617 7.528094 7.942611 24 C 8.348066 6.779816 6.569662 6.589191 6.879315 25 C 7.383929 5.594644 5.322123 5.229820 5.568216 26 C 3.218325 2.512413 1.526217 2.538097 3.003518 27 C 3.605755 3.567761 2.533153 3.629260 3.682328 28 C 4.237402 4.702534 3.806446 4.778960 4.684982 29 C 4.539662 5.064381 4.351023 5.133801 5.126150 30 C 4.232518 4.383416 3.849072 4.427618 4.658842 31 C 3.575564 3.107890 2.562995 3.125089 3.625053 32 H 3.131893 4.461679 5.200904 6.636370 7.615710 33 H 1.080477 2.854920 3.538895 4.813010 5.838199 34 H 4.374664 2.655278 1.924542 2.488089 3.075877 35 H 4.872816 2.750074 2.166480 1.092112 2.154499 36 H 8.144678 5.732864 5.869240 4.953820 5.683916 37 H 8.578902 6.487839 6.781078 6.303469 7.067097 38 H 10.039224 8.262398 8.510260 8.263385 8.882994 39 H 8.601683 7.243079 6.914385 7.064444 7.216393 40 H 6.851561 5.129216 4.619245 4.608384 4.789549 41 H 3.912772 3.807852 2.725412 3.871170 3.833167 42 H 5.363153 6.108960 5.433878 6.185453 6.094012 43 H 4.887340 5.066490 4.698356 5.102192 5.371871 44 H 2.733726 1.090368 2.190343 2.807930 4.226852 45 H 3.309043 1.090315 2.180518 2.761891 4.198651 46 H 6.023372 4.220506 2.781775 2.169510 1.092032 47 H 6.795338 4.715394 3.510904 2.171532 1.092348 48 H 5.800469 4.242384 2.824856 2.173981 1.092277 16 17 18 19 20 16 C 0.000000 17 C 2.431311 0.000000 18 C 2.226559 1.365993 0.000000 19 C 7.734896 6.613665 5.702197 0.000000 20 C 3.596572 2.537511 1.474677 4.227601 0.000000 21 C 4.716935 3.034778 2.503547 3.719586 1.400249 22 C 5.972916 4.411632 3.775462 2.453549 2.420879 23 C 6.316443 5.202720 4.266767 1.435437 2.792164 24 C 5.538481 4.939347 3.764798 2.453796 2.421010 25 C 4.155868 3.756632 2.486851 3.720113 1.399861 26 C 3.866641 6.243136 5.748607 10.258998 6.749668 27 C 4.882220 7.240947 6.555065 10.498584 7.364223 28 C 6.137891 8.534805 7.909099 11.834447 8.745744 29 C 6.585734 8.991410 8.551401 12.879945 9.539376 30 C 5.874178 8.214106 7.955368 12.694236 9.079985 31 C 4.527777 6.848283 6.598242 11.451477 7.747382 32 H 6.812074 8.021262 7.118956 8.895985 7.198847 33 H 5.697764 7.609072 7.193416 11.234953 8.049736 34 H 2.453058 4.195366 3.175602 7.072124 3.772428 35 H 2.120050 4.267305 4.329117 9.790062 5.699090 36 H 3.489714 1.079779 2.208777 6.611397 2.940064 37 H 4.822890 2.753570 2.729224 4.584744 2.161136 38 H 6.859520 5.077135 4.648615 2.675366 3.403675 39 H 6.179924 5.875685 4.633380 2.675759 3.403979 40 H 3.778651 4.023017 2.686505 4.593608 2.150935 41 H 4.904143 7.143557 6.283624 9.740689 6.905723 42 H 7.650923 10.059218 9.629243 13.898606 10.611277 43 H 6.517769 8.773163 8.654880 13.585971 9.854571 44 H 3.356348 5.095701 4.951272 9.788013 6.059518 45 H 2.579436 3.930828 3.509004 8.030009 4.423355 46 H 2.771822 4.805842 4.202451 8.590596 5.102925 47 H 2.697429 4.501067 4.416725 9.468506 5.611704 48 H 3.440356 5.716487 5.412521 10.249754 6.538527 21 22 23 24 25 21 C 0.000000 22 C 1.385601 0.000000 23 C 2.407635 1.399689 0.000000 24 C 2.789237 2.426706 1.399143 0.000000 25 C 2.414395 2.789160 2.407571 1.386120 0.000000 26 C 8.005952 9.042541 8.998229 7.904945 6.702753 27 C 8.679049 9.581339 9.337904 8.132120 7.056929 28 C 10.062247 10.964644 10.698429 9.472502 8.421721 29 C 10.818416 11.820500 11.681158 10.510695 9.378416 30 C 10.293839 11.396465 11.419712 10.343350 9.121449 31 C 8.937341 10.064400 10.147823 9.122092 7.867789 32 H 7.957080 8.390705 8.114956 7.366097 6.877815 33 H 9.046868 10.005225 10.067585 9.182853 8.135408 34 H 5.091814 5.978466 5.818423 4.709343 3.526959 35 H 6.793381 8.061472 8.385727 7.534696 6.162448 36 H 2.942635 4.261981 5.272400 5.281500 4.281302 37 H 1.084398 2.133403 3.385691 3.873400 3.401978 38 H 2.146850 1.083862 2.157578 3.408482 3.872996 39 H 3.873211 3.408591 2.157019 1.083981 2.147638 40 H 3.395687 3.872712 3.390752 2.142444 1.083569 41 H 8.239236 9.026598 8.651226 7.392699 6.419347 42 H 11.896420 12.887359 12.720013 11.529904 10.419550 43 H 11.021424 12.176222 12.282826 11.252803 9.998162 44 H 6.996835 8.149183 8.469547 7.717637 6.493472 45 H 5.341672 6.429134 6.724699 6.024331 4.851576 46 H 6.461664 7.448818 7.319200 6.159533 4.928048 47 H 6.817032 7.974610 8.117503 7.145020 5.828648 48 H 7.844148 8.946293 8.938142 7.824752 6.542666 26 27 28 29 30 26 C 0.000000 27 C 1.393748 0.000000 28 C 2.405792 1.385308 0.000000 29 C 2.825208 2.428902 1.384949 0.000000 30 C 2.443018 2.785968 2.380734 1.390395 0.000000 31 C 1.394882 2.378962 2.720502 2.394065 1.384310 32 H 5.559924 5.492958 6.270491 7.037914 7.091334 33 H 3.049765 3.543427 3.918232 3.899801 3.446025 34 H 3.196773 3.609144 4.993485 5.876983 5.634939 35 H 2.758440 4.040141 4.998674 5.055723 4.099492 36 H 7.296784 8.316138 9.604963 10.031200 9.209417 37 H 8.304609 9.118415 10.487233 11.129024 10.480118 38 H 10.013861 10.597472 11.981656 12.807383 12.337627 39 H 8.132018 8.174760 9.462093 10.593089 10.567367 40 H 5.898338 6.137722 7.480782 8.486374 8.320427 41 H 2.146034 1.081634 2.145996 3.402901 3.867496 42 H 3.908187 3.404874 2.147690 1.083161 2.162227 43 H 3.410123 3.868862 3.377271 2.162207 1.083386 44 H 2.752628 3.992859 4.928411 4.987667 4.058995 45 H 3.461357 4.469148 5.690069 6.121643 5.430971 46 H 3.332390 3.678416 4.770654 5.476102 5.248271 47 H 4.010178 4.743001 5.666723 5.989927 5.425492 48 H 2.668753 3.205882 3.956662 4.270903 3.875576 31 32 33 34 35 31 C 0.000000 32 H 6.400029 0.000000 33 H 2.983935 4.162712 0.000000 34 H 4.434778 5.025131 4.939677 0.000000 35 H 2.823851 7.125640 4.718034 3.490944 0.000000 36 H 7.845941 8.835329 8.537897 5.235594 5.212378 37 H 9.101459 8.414829 9.218507 5.622289 6.806272 38 H 10.990925 9.137170 10.836953 6.999184 8.928242 39 H 9.422576 7.413985 9.463038 4.995969 8.072193 40 H 7.124779 6.524885 7.563207 2.752420 5.623860 41 H 3.367019 5.154845 4.126371 3.169552 4.522633 42 H 3.386795 7.796370 4.661803 6.930397 6.063008 43 H 2.135601 7.883898 3.961907 6.556509 4.572190 44 H 2.821635 5.160997 2.696257 3.633668 2.562679 45 H 4.113839 4.605330 3.796730 2.539844 3.070292 46 H 4.258930 7.389770 6.180103 2.647900 3.061401 47 H 4.432664 8.586444 6.758232 3.889087 2.512495 48 H 3.076735 7.833385 5.640765 3.742918 2.474021 36 37 38 39 40 36 H 0.000000 37 H 2.336608 0.000000 38 H 4.726907 2.457386 0.000000 39 H 6.291861 4.957340 4.303470 0.000000 40 H 4.747483 4.298099 4.956556 2.472113 0.000000 41 H 8.219293 8.790110 10.065043 7.332850 5.455437 42 H 11.095125 12.212094 13.878747 11.571533 9.507806 43 H 9.719425 11.124006 13.085617 11.529214 9.238661 44 H 5.985791 7.000197 8.945374 8.242339 6.075934 45 H 4.836345 5.447338 7.241138 6.598896 4.561288 46 H 5.816704 6.899151 8.475760 6.380785 4.040701 47 H 5.393038 7.007446 8.908434 7.556032 5.157835 48 H 6.714306 8.125852 9.936794 8.085790 5.700240 41 42 43 44 45 41 H 0.000000 42 H 4.287891 0.000000 43 H 4.950474 2.518494 0.000000 44 H 4.475669 5.984617 4.538792 0.000000 45 H 4.538511 7.176809 6.087521 1.771953 0.000000 46 H 3.518034 6.435975 6.082699 4.762075 4.411303 47 H 4.911880 6.909377 6.005914 4.906907 4.853005 48 H 3.563900 5.172134 4.573763 4.424127 4.756249 46 47 48 46 H 0.000000 47 H 1.775962 0.000000 48 H 1.774635 1.771162 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2319118 0.0729732 0.0655470 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.4763050866 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4338489067 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-13308.chk" B after Tr= -0.000004 0.000002 -0.000004 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 7.88D-15 for 3656. Iteration 1 A*A^-1 deviation from orthogonality is 3.83D-15 for 3663 3573. Iteration 1 A^-1*A deviation from unit magnitude is 7.88D-15 for 3656. Iteration 1 A^-1*A deviation from orthogonality is 3.45D-15 for 3663 3573. Error on total polarization charges = 0.01037 SCF Done: E(RwB97XD) = -1794.99735037 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 -0.000000005 0.000002382 0.000001281 2 9 0.000000504 0.000002048 0.000001213 3 9 -0.000001612 -0.000000465 -0.000000645 4 8 -0.000000742 -0.000000694 0.000000563 5 7 0.000001587 -0.000000384 0.000000113 6 7 0.000001552 -0.000001184 -0.000000205 7 7 0.000002217 -0.000001352 -0.000000422 8 7 0.000000053 0.000000546 0.000000349 9 7 -0.000000542 -0.000002819 -0.000002201 10 6 0.000001842 -0.000001760 -0.000000904 11 6 0.000002419 -0.000000370 0.000000226 12 6 0.000000923 -0.000000101 0.000000309 13 6 -0.000000243 0.000000707 0.000000254 14 6 -0.000000891 0.000000953 0.000000897 15 6 -0.000001498 0.000001345 0.000000503 16 6 -0.000000253 0.000000859 0.000000514 17 6 0.000000141 0.000001011 0.000000605 18 6 0.000000173 0.000000653 -0.000000128 19 6 0.000000841 -0.000003092 -0.000001059 20 6 0.000000107 -0.000000364 -0.000000182 21 6 0.000000492 -0.000000471 -0.000000250 22 6 0.000000380 -0.000000922 -0.000000666 23 6 -0.000000425 -0.000001522 -0.000001287 24 6 -0.000000526 -0.000001691 -0.000001300 25 6 -0.000000707 -0.000000840 -0.000000702 26 6 -0.000000583 0.000000401 0.000000353 27 6 -0.000000707 -0.000000015 -0.000000255 28 6 -0.000000974 -0.000000042 -0.000000193 29 6 -0.000000796 0.000000827 0.000000308 30 6 -0.000000389 0.000001291 0.000000786 31 6 -0.000000156 0.000001349 0.000000776 32 1 0.000002222 -0.000002407 -0.000001084 33 1 0.000001621 -0.000000060 0.000000268 34 1 -0.000000150 -0.000000153 -0.000000634 35 1 -0.000000208 0.000001802 0.000001144 36 1 0.000000385 0.000001426 0.000000934 37 1 0.000000879 0.000000077 0.000000297 38 1 0.000000858 -0.000001208 -0.000000436 39 1 -0.000000973 -0.000002255 -0.000001617 40 1 -0.000001001 -0.000000943 -0.000000772 41 1 -0.000001097 -0.000000581 -0.000000667 42 1 -0.000000990 0.000000819 0.000000297 43 1 -0.000000051 0.000001898 0.000001143 44 1 0.000001194 0.000001063 0.000000833 45 1 0.000001319 0.000000105 0.000000392 46 1 -0.000002158 0.000000761 -0.000000004 47 1 -0.000002110 0.000001885 0.000000758 48 1 -0.000001919 0.000001486 0.000000497 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003092 RMS 0.000001096 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000000642 RMS 0.000000168 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 43 42 45 44 46 47 48 49 50 51 52 53 54 55 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= 3.59D-11 DEPred=-5.62D-12 R=-6.39D+00 Trust test=-6.39D+00 RLast= 3.31D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 0 -1 0 -1 -1 0 0 -1 -1 -1 -1 0 0 -1 0 ITU= -1 0 0 -1 0 -1 0 -1 0 -1 0 1 -1 0 0 0 0 0 -1 0 ITU= 0 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 0 -1 0 0 0 -1 0 0 ITU= 0 -1 0 0 0 0 0 0 -1 0 1 -1 1 1 1 0 -1 0 0 Eigenvalues --- 0.00197 0.00259 0.00444 0.00529 0.00796 Eigenvalues --- 0.00951 0.01124 0.01261 0.01597 0.01645 Eigenvalues --- 0.01832 0.01895 0.01989 0.02028 0.02086 Eigenvalues --- 0.02118 0.02150 0.02165 0.02179 0.02186 Eigenvalues --- 0.02218 0.02241 0.02247 0.02279 0.02324 Eigenvalues --- 0.02367 0.02373 0.02405 0.02557 0.02685 Eigenvalues --- 0.02712 0.03542 0.04292 0.04450 0.04692 Eigenvalues --- 0.04898 0.05295 0.05476 0.05507 0.05600 Eigenvalues --- 0.05639 0.06360 0.06726 0.07126 0.07568 Eigenvalues --- 0.08385 0.09070 0.09216 0.09613 0.12111 Eigenvalues --- 0.12821 0.14427 0.14887 0.15355 0.15413 Eigenvalues --- 0.15536 0.15765 0.15908 0.15953 0.15993 Eigenvalues --- 0.16019 0.16044 0.16098 0.16453 0.19029 Eigenvalues --- 0.19526 0.20321 0.21057 0.21423 0.21749 Eigenvalues --- 0.22187 0.22322 0.22537 0.22990 0.23277 Eigenvalues --- 0.23556 0.24144 0.24217 0.24866 0.24894 Eigenvalues --- 0.25080 0.25332 0.25793 0.26353 0.28360 Eigenvalues --- 0.28957 0.29304 0.30432 0.31504 0.31657 Eigenvalues --- 0.32068 0.33221 0.33240 0.34291 0.34445 Eigenvalues --- 0.34578 0.34699 0.34955 0.35047 0.35443 Eigenvalues --- 0.35497 0.35508 0.35574 0.35617 0.35631 Eigenvalues --- 0.35722 0.36031 0.36385 0.36541 0.36900 Eigenvalues --- 0.37929 0.39840 0.41180 0.41911 0.42106 Eigenvalues --- 0.43228 0.43473 0.43982 0.44624 0.45827 Eigenvalues --- 0.45973 0.46856 0.47097 0.47786 0.48423 Eigenvalues --- 0.48588 0.49202 0.49685 0.50956 0.52243 Eigenvalues --- 0.53013 0.53558 0.54257 0.56604 0.59497 Eigenvalues --- 0.62264 0.66416 1.27977 En-DIIS/RFO-DIIS IScMMF= 0 using points: 79 78 77 76 75 RFO step: Lambda=-1.57812718D-11. DidBck=T Rises=F RFO-DIIS coefs: 0.04620 0.28888 0.15852 0.14028 0.36611 Iteration 1 RMS(Cart)= 0.00000977 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27539 0.00000 0.00000 0.00000 0.00000 3.27539 R2 3.24657 0.00000 0.00000 0.00000 0.00000 3.24657 R3 2.55986 0.00000 0.00000 0.00000 0.00000 2.55986 R4 2.54146 0.00000 0.00000 0.00000 0.00000 2.54146 R5 2.65406 0.00000 0.00000 0.00000 0.00000 2.65406 R6 1.84110 0.00000 0.00000 0.00000 0.00000 1.84110 R7 2.55558 0.00000 0.00000 0.00000 0.00000 2.55558 R8 2.54013 0.00000 0.00000 0.00000 0.00000 2.54013 R9 2.73568 0.00000 0.00000 0.00000 0.00000 2.73568 R10 2.49454 0.00000 0.00000 0.00000 0.00000 2.49454 R11 2.56897 0.00000 0.00000 0.00000 0.00000 2.56897 R12 2.49730 0.00000 0.00000 0.00000 0.00000 2.49730 R13 2.46222 0.00000 0.00000 0.00000 0.00000 2.46222 R14 2.60716 0.00000 0.00000 0.00000 0.00000 2.60716 R15 2.19182 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 0.000010 0.000004 NO Predicted change in Energy=-2.209679D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992905 7.927687 6.677244 2 9 0 -2.007023 10.812340 2.835654 3 9 0 2.412034 9.469452 -0.000109 4 8 0 1.072981 8.393431 4.471210 5 7 0 1.117253 11.169694 5.084437 6 7 0 2.151767 10.906541 5.914739 7 7 0 2.699659 12.550844 4.462369 8 7 0 -0.511389 7.358182 6.486224 9 7 0 3.789809 4.281904 11.978590 10 6 0 3.071515 11.759315 5.503176 11 6 0 1.464072 12.145309 4.227287 12 6 0 -0.104887 10.396140 5.145312 13 6 0 -0.064487 9.169022 4.193430 14 6 0 -1.365203 8.319447 4.372161 15 6 0 -1.373771 7.104246 3.433532 16 6 0 -1.499388 7.859307 5.800358 17 6 0 -2.209266 7.235655 8.040536 18 6 0 -0.890949 7.007098 7.765327 19 6 0 2.997863 4.744255 11.268432 20 6 0 0.109684 6.428973 8.681392 21 6 0 -0.108391 6.398455 10.064218 22 6 0 0.832832 5.843616 10.916358 23 6 0 2.017519 5.316178 10.389618 24 6 0 2.251285 5.348923 9.010531 25 6 0 1.300599 5.902591 8.167335 26 6 0 0.062454 9.652386 2.751354 27 6 0 1.187979 9.325462 1.997134 28 6 0 1.313257 9.799686 0.701566 29 6 0 0.352938 10.600273 0.105805 30 6 0 -0.775602 10.932582 0.846861 31 6 0 -0.899270 10.457748 2.141292 32 1 0 4.042593 11.816639 5.974271 33 1 0 0.794604 12.524710 3.468803 34 1 0 0.904674 7.946524 5.320413 35 1 0 -2.219802 8.957041 4.135847 36 1 0 -2.757782 7.022037 8.945754 37 1 0 -1.011565 6.825579 10.485834 38 1 0 0.658249 5.825463 11.985913 39 1 0 3.170002 4.940428 8.605430 40 1 0 1.475416 5.924257 7.098181 41 1 0 1.961291 8.705441 2.430143 42 1 0 0.485442 10.953810 -0.909425 43 1 0 -1.558930 11.555856 0.432550 44 1 0 -0.946214 11.045170 4.900705 45 1 0 -0.210286 10.061437 6.177616 46 1 0 -0.494596 6.482329 3.614653 47 1 0 -2.270377 6.502888 3.599939 48 1 0 -1.365052 7.426658 2.389960 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.904182 0.000000 3 F 8.727970 5.419683 0.000000 4 O 4.649187 4.244124 4.789945 0.000000 5 N 5.471841 3.865984 5.515422 2.843526 0.000000 6 N 5.993551 5.175440 6.092486 3.092456 1.352357 7 N 7.660584 5.274605 5.430600 4.464330 2.190560 8 N 2.553184 5.243548 7.421346 2.764462 4.375512 9 N 9.348861 12.642908 13.126239 8.980343 10.105125 10 C 7.268907 5.814120 5.997044 4.048243 2.083779 11 C 6.607214 3.970132 5.092123 3.780084 1.344178 12 C 4.096429 3.020904 5.802499 2.419221 1.447659 13 C 4.035577 2.884007 4.879466 1.404470 2.488592 14 C 2.848912 2.997883 5.891245 2.441316 3.846275 15 C 3.717704 3.808994 5.631732 2.953873 5.045647 16 C 1.733262 4.215159 7.178942 2.944318 4.279955 17 C 1.718012 6.318574 9.539299 4.985346 5.939774 18 C 2.539611 6.326702 8.790613 4.078008 5.342963 19 C 8.191614 11.531794 12.233180 7.951345 9.113986 20 C 3.986078 7.607037 9.482288 4.744752 6.035538 21 C 4.704313 8.679823 10.820085 6.054528 7.004651 22 C 6.078627 9.902059 11.610763 6.935356 7.903120 23 C 6.760625 10.171879 11.196060 6.737151 7.951042 24 C 6.292517 9.279613 9.909401 5.591320 7.112075 25 C 4.975496 7.966983 8.981365 4.462895 6.105755 26 C 5.265209 2.373886 3.622780 2.358821 2.976256 27 C 6.429386 3.622425 2.346917 2.646310 3.596892 28 C 7.599746 4.074808 1.344884 4.030570 4.596183 29 C 7.843545 3.614757 2.351563 4.944226 5.069043 30 C 6.923814 2.342254 3.608203 4.795879 4.647169 31 C 5.599945 1.354619 4.065349 3.685063 3.638040 32 H 8.069471 6.888932 6.622780 4.774530 3.125373 33 H 6.765496 3.343980 4.897349 4.260255 2.133177 34 H 4.127042 4.781727 5.735799 0.974268 3.238780 35 H 2.848852 2.275503 6.230778 3.357460 4.114801 36 H 2.453899 7.229340 10.618159 6.047893 6.865037 37 H 4.432348 8.683919 11.343108 6.555852 7.251089 38 H 6.777332 10.756387 12.649867 7.952184 8.740816 39 H 7.114987 9.724775 9.754070 5.780355 7.444120 40 H 4.914958 7.361377 7.989454 3.627637 5.630102 41 H 6.571669 4.511206 2.587085 2.247754 3.718900 42 H 8.877718 4.500890 2.596523 5.987652 6.030935 43 H 7.363159 2.555096 4.506531 5.765298 5.380626 44 H 4.130828 2.333229 6.146437 3.360555 2.075371 45 H 3.541962 3.867923 6.737306 2.709398 2.045882 46 H 4.208334 4.652233 5.517056 2.615970 5.170078 47 H 3.467261 4.384617 6.609525 3.938440 5.954733 48 H 4.613214 3.474710 4.914450 3.348172 5.237591 6 7 8 9 10 6 N 0.000000 7 N 2.261260 0.000000 8 N 4.473237 6.431995 0.000000 9 N 9.129036 11.227528 7.624295 0.000000 10 C 1.320054 1.359440 5.759649 9.917590 0.000000 11 C 2.203398 1.321514 5.649940 11.283833 2.088243 12 C 2.438240 3.602033 3.345516 9.962240 3.475031 13 C 3.300554 4.376020 2.955633 9.967358 4.273121 14 C 4.630517 5.868217 2.474327 10.036616 5.726810 15 C 5.748327 6.878719 3.182313 10.375268 6.761188 16 C 4.757064 6.436827 1.302951 8.885042 6.015941 17 C 6.083833 8.071683 2.305143 7.760271 7.401915 18 C 5.280953 7.384790 1.379648 6.862052 6.588021 19 C 8.206807 10.361190 6.482050 1.159858 9.080455 20 C 5.645626 7.873083 2.463316 5.387461 6.876485 21 C 6.530646 8.781671 3.726329 4.831208 7.723582 22 C 7.238024 9.493468 4.871029 3.508702 8.325247 23 C 7.162034 9.377526 5.079532 2.595296 8.154890 24 C 6.362464 8.529624 4.247542 3.509268 7.353056 25 C 5.553215 7.738437 2.868480 4.832024 6.673462 26 C 3.993137 4.275919 4.420625 11.308277 4.589785 27 C 4.333166 4.331934 5.187482 11.482006 4.665156 28 C 5.394942 4.861545 6.538542 12.796503 5.476046 29 C 6.088785 5.318973 7.208881 13.881530 6.153508 30 C 5.852654 5.269546 6.681958 13.747359 6.096316 31 C 4.873309 4.766627 5.351279 12.526010 5.363159 32 H 2.099296 2.151366 6.393644 9.637841 1.080837 33 H 3.231557 2.148742 6.124006 12.220130 3.147829 34 H 3.266523 5.015773 1.926265 8.129253 4.389303 35 H 5.106430 6.101077 3.316518 10.930733 6.141691 36 H 6.955581 8.969511 3.347919 7.718637 8.262799 37 H 6.896074 9.101318 4.065799 5.634873 8.114196 38 H 8.056495 10.295719 5.827852 3.491317 9.113744 39 H 6.623529 8.677823 4.887658 3.492280 7.492055 40 H 5.165379 7.235878 2.525475 5.645541 6.256154 41 H 4.125958 4.411604 4.937717 10.681011 4.472390 42 H 7.024820 6.025732 8.283589 14.884022 6.961183 43 H 6.651713 5.946850 7.440751 14.657095 6.869765 44 H 3.262664 3.968827 4.036932 10.875116 4.124940 45 H 2.522419 4.196069 2.737424 9.113455 3.756045 46 H 5.645112 6.910048 3.002219 9.651602 6.643060 47 H 6.656262 7.875457 3.486576 10.576408 7.732280 48 H 6.074675 6.861052 4.184831 11.331545 6.938816 11 12 13 14 15 11 C 0.000000 12 C 2.522696 0.000000 13 C 3.346030 1.553554 0.000000 14 C 4.760568 2.549277 1.563837 0.000000 15 C 5.839154 3.921330 2.560268 1.535517 0.000000 16 C 5.443020 2.968037 2.521213 1.506480 2.487521 17 C 7.220733 4.774872 4.810219 3.917145 4.683995 18 C 6.668213 4.355225 4.256219 3.668890 4.359702 19 C 10.329852 8.891764 8.888881 8.909371 9.277197 20 C 7.372240 5.318677 5.261180 4.931395 5.495150 21 C 8.340787 6.338544 6.491850 6.137532 6.787144 22 C 9.211594 7.410113 7.553891 7.334004 7.902593 23 C 9.215078 7.603511 7.587615 7.528096 7.942618 24 C 8.348053 6.779813 6.569659 6.589193 6.879324 25 C 7.383917 5.594640 5.322119 5.229822 5.568224 26 C 3.218319 2.512411 1.526217 2.538099 3.003519 27 C 3.605738 3.567756 2.533153 3.629264 3.682337 28 C 4.237381 4.702528 3.806446 4.778966 4.684992 29 C 4.539644 5.064376 4.351023 5.133806 5.126158 30 C 4.232508 4.383413 3.849072 4.427623 4.658845 31 C 3.575559 3.107889 2.562995 3.125092 3.625054 32 H 3.131892 4.461679 5.200901 6.636367 7.615708 33 H 1.080477 2.854921 3.538892 4.813009 5.838195 34 H 4.374660 2.655277 1.924543 2.488091 3.075884 35 H 4.872816 2.750071 2.166479 1.092112 2.154499 36 H 8.144686 5.732869 5.869239 4.953817 5.683911 37 H 8.578911 6.487846 6.781079 6.303468 7.067094 38 H 10.039227 8.262402 8.510260 8.263385 8.882995 39 H 8.601665 7.243073 6.914381 7.064447 7.216405 40 H 6.851543 5.129210 4.619240 4.608387 4.789560 41 H 3.912754 3.807847 2.725411 3.871174 3.833178 42 H 5.363133 6.108955 5.433877 6.185459 6.094021 43 H 4.887333 5.066489 4.698357 5.102197 5.371872 44 H 2.733730 1.090368 2.190344 2.807931 4.226853 45 H 3.309045 1.090315 2.180517 2.761889 4.198652 46 H 6.023375 4.220511 2.781780 2.169511 1.092032 47 H 6.795336 4.715394 3.510905 2.171532 1.092348 48 H 5.800464 4.242382 2.824856 2.173981 1.092277 16 17 18 19 20 16 C 0.000000 17 C 2.431310 0.000000 18 C 2.226558 1.365993 0.000000 19 C 7.734898 6.613665 5.702198 0.000000 20 C 3.596572 2.537511 1.474677 4.227602 0.000000 21 C 4.716934 3.034776 2.503547 3.719586 1.400248 22 C 5.972916 4.411630 3.775462 2.453550 2.420879 23 C 6.316443 5.202719 4.266768 1.435438 2.792165 24 C 5.538482 4.939347 3.764799 2.453797 2.421010 25 C 4.155869 3.756633 2.486852 3.720114 1.399861 26 C 3.866641 6.243136 5.748604 10.258995 6.749665 27 C 4.882220 7.240945 6.555059 10.498576 7.364216 28 C 6.137892 8.534805 7.909095 11.834438 8.745737 29 C 6.585738 8.991413 8.551400 12.879938 9.539372 30 C 5.874183 8.214112 7.955369 12.694234 9.079984 31 C 4.527781 6.848288 6.598244 11.451477 7.747382 32 H 6.812069 8.021259 7.118947 8.895966 7.198835 33 H 5.697765 7.609078 7.193417 11.234947 8.049733 34 H 2.453054 4.195358 3.175593 7.072121 3.772420 35 H 2.120050 4.267303 4.329116 9.790064 5.699089 36 H 3.489713 1.079779 2.208777 6.611397 2.940064 37 H 4.822889 2.753567 2.729223 4.584745 2.161136 38 H 6.859520 5.077132 4.648615 2.675366 3.403675 39 H 6.179926 5.875686 4.633381 2.675760 3.403980 40 H 3.778654 4.023018 2.686505 4.593609 2.150935 41 H 4.904140 7.143551 6.283616 9.740679 6.905713 42 H 7.650927 10.059221 9.629242 13.898598 10.611274 43 H 6.517775 8.773171 8.654884 13.585971 9.854573 44 H 3.356352 5.095708 4.951277 9.788014 6.059521 45 H 2.579436 3.930832 3.509006 8.030010 4.423356 46 H 2.771819 4.805833 4.202448 8.590605 5.102925 47 H 2.697431 4.501065 4.416729 9.468523 5.611713 48 H 3.440356 5.716485 5.412520 10.249760 6.538528 21 22 23 24 25 21 C 0.000000 22 C 1.385601 0.000000 23 C 2.407635 1.399689 0.000000 24 C 2.789237 2.426706 1.399143 0.000000 25 C 2.414395 2.789160 2.407571 1.386120 0.000000 26 C 8.005950 9.042538 8.998226 7.904939 6.702747 27 C 8.679043 9.581333 9.337895 8.132110 7.056919 28 C 10.062242 10.964637 10.698420 9.472491 8.421711 29 C 10.818414 11.820497 11.681152 10.510687 9.378408 30 C 10.293841 11.396465 11.419709 10.343346 9.121445 31 C 8.937343 10.064401 10.147822 9.122090 7.867787 32 H 7.957075 8.390697 8.114938 7.366071 6.877792 33 H 9.046872 10.005226 10.067579 9.182841 8.135397 34 H 5.091808 5.978460 5.818418 4.709337 3.526951 35 H 6.793379 8.061471 8.385727 7.534697 6.162449 36 H 2.942633 4.261979 5.272400 5.281501 4.281303 37 H 1.084398 2.133402 3.385691 3.873399 3.401978 38 H 2.146850 1.083862 2.157578 3.408482 3.872996 39 H 3.873211 3.408591 2.157019 1.083981 2.147638 40 H 3.395687 3.872711 3.390752 2.142444 1.083569 41 H 8.239228 9.026589 8.651215 7.392687 6.419334 42 H 11.896417 12.887355 12.720006 11.529895 10.419543 43 H 11.021428 12.176225 12.282825 11.252800 9.998160 44 H 6.996840 8.149187 8.469548 7.717635 6.493471 45 H 5.341676 6.429136 6.724699 6.024328 4.851573 46 H 6.461662 7.448819 7.319206 6.159542 4.928056 47 H 6.817037 7.974618 8.117517 7.145038 5.828665 48 H 7.844147 8.946295 8.938146 7.824758 6.542671 26 27 28 29 30 26 C 0.000000 27 C 1.393748 0.000000 28 C 2.405792 1.385308 0.000000 29 C 2.825208 2.428901 1.384949 0.000000 30 C 2.443018 2.785968 2.380735 1.390395 0.000000 31 C 1.394882 2.378962 2.720502 2.394065 1.384310 32 H 5.559918 5.492941 6.270469 7.037896 7.091325 33 H 3.049757 3.543408 3.918208 3.899780 3.446012 34 H 3.196774 3.609143 4.993485 5.876983 5.634939 35 H 2.758445 4.040148 4.998683 5.055733 4.099501 36 H 7.296784 8.316136 9.604964 10.031204 9.209423 37 H 8.304610 9.118412 10.487231 11.129025 10.480122 38 H 10.013860 10.597467 11.981651 12.807380 12.337628 39 H 8.132011 8.174749 9.462080 10.593079 10.567360 40 H 5.898331 6.137710 7.480770 8.486365 8.320421 41 H 2.146034 1.081634 2.145996 3.402901 3.867496 42 H 3.908187 3.404873 2.147690 1.083161 2.162227 43 H 3.410123 3.868862 3.377271 2.162207 1.083386 44 H 2.752629 3.992856 4.928408 4.987664 4.058994 45 H 3.461355 4.469142 5.690063 6.121638 5.430969 46 H 3.332394 3.678428 4.770667 5.476111 5.248275 47 H 4.010179 4.743009 5.666734 5.989935 5.425494 48 H 2.668753 3.205891 3.956674 4.270911 3.875578 31 32 33 34 35 31 C 0.000000 32 H 6.400024 0.000000 33 H 2.983927 4.162711 0.000000 34 H 4.434779 5.025122 4.939672 0.000000 35 H 2.823858 7.125636 4.718034 3.490944 0.000000 36 H 7.845947 8.835328 8.537906 5.235586 5.212376 37 H 9.101464 8.414832 9.218517 5.622284 6.806269 38 H 10.990927 9.137167 10.836958 6.999180 8.928241 39 H 9.422572 7.413952 9.463022 4.995964 8.072195 40 H 7.124775 6.524855 7.563191 2.752411 5.623862 41 H 3.367020 5.154824 4.126352 3.169551 4.522639 42 H 3.386795 7.796350 4.661780 6.930397 6.063019 43 H 2.135602 7.883891 3.961897 6.556510 4.572199 44 H 2.821635 5.160999 2.696262 3.633669 2.562677 45 H 4.113838 4.605329 3.796733 2.539841 3.070287 46 H 4.258933 7.389773 6.180103 2.647912 3.061401 47 H 4.432663 8.586442 6.758227 3.889096 2.512493 48 H 3.076734 7.833380 5.640757 3.742923 2.474023 36 37 38 39 40 36 H 0.000000 37 H 2.336603 0.000000 38 H 4.726904 2.457386 0.000000 39 H 6.291862 4.957340 4.303470 0.000000 40 H 4.747485 4.298099 4.956556 2.472113 0.000000 41 H 8.219288 8.790103 10.065035 7.332836 5.455422 42 H 11.095130 12.212095 13.878744 11.571521 9.507797 43 H 9.719435 11.124013 13.085621 11.529209 9.238658 44 H 5.985800 7.000206 8.945380 8.242336 6.075931 45 H 4.836350 5.447346 7.241143 6.598891 4.561281 46 H 5.816694 6.899146 8.475760 6.380798 4.040712 47 H 5.393034 7.007445 8.908440 7.556054 5.157856 48 H 6.714302 8.125850 9.936795 8.085798 5.700247 41 42 43 44 45 41 H 0.000000 42 H 4.287891 0.000000 43 H 4.950474 2.518494 0.000000 44 H 4.475666 5.984613 4.538792 0.000000 45 H 4.538504 7.176804 6.087521 1.771954 0.000000 46 H 3.518050 6.435985 6.082702 4.762080 4.411307 47 H 4.911892 6.909386 6.005914 4.906905 4.853006 48 H 3.563911 5.172143 4.573764 4.424126 4.756247 46 47 48 46 H 0.000000 47 H 1.775962 0.000000 48 H 1.774635 1.771162 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2319119 0.0729733 0.0655470 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.4771052178 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4346489997 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-13308.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= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 6.00D-15 for 1824. Iteration 1 A*A^-1 deviation from orthogonality is 2.76D-15 for 1282 226. Iteration 1 A^-1*A deviation from unit magnitude is 6.00D-15 for 1824. Iteration 1 A^-1*A deviation from orthogonality is 2.34D-15 for 2802 2683. Error on total polarization charges = 0.01037 SCF Done: E(RwB97XD) = -1794.99735037 A.U. after 3 cycles NFock= 3 Conv=0.43D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000081 0.000001930 0.000001257 2 9 0.000000391 0.000001804 0.000001258 3 9 -0.000001590 -0.000000573 -0.000000703 4 8 -0.000000453 -0.000000374 -0.000000301 5 7 0.000001634 -0.000000521 -0.000000012 6 7 0.000001640 -0.000001208 -0.000000328 7 7 0.000002153 -0.000001253 -0.000000346 8 7 -0.000000298 0.000000347 0.000000171 9 7 -0.000000020 -0.000003167 -0.000001961 10 6 0.000001979 -0.000001782 -0.000000662 11 6 0.000001759 -0.000000541 0.000000097 12 6 0.000001093 0.000000347 0.000000473 13 6 -0.000000044 0.000000456 0.000000221 14 6 -0.000000606 0.000001237 0.000000592 15 6 -0.000001728 0.000001387 0.000000457 16 6 -0.000000305 0.000001118 0.000000645 17 6 0.000000212 0.000001265 0.000000814 18 6 -0.000000104 0.000000477 0.000000327 19 6 -0.000000210 -0.000002424 -0.000001662 20 6 -0.000000059 -0.000000298 -0.000000209 21 6 0.000000466 -0.000000326 -0.000000086 22 6 0.000000511 -0.000001102 -0.000000551 23 6 -0.000000056 -0.000001784 -0.000001087 24 6 -0.000000586 -0.000001748 -0.000001187 25 6 -0.000000551 -0.000001036 -0.000000784 26 6 -0.000000343 0.000000612 0.000000269 27 6 -0.000000862 -0.000000055 -0.000000255 28 6 -0.000001077 0.000000053 -0.000000184 29 6 -0.000000853 0.000000726 0.000000270 30 6 -0.000000285 0.000001381 0.000000762 31 6 -0.000000093 0.000001265 0.000000764 32 1 0.000002280 -0.000002406 -0.000000997 33 1 0.000001726 0.000000019 0.000000378 34 1 -0.000000393 -0.000000340 -0.000000281 35 1 -0.000000281 0.000001801 0.000001068 36 1 0.000000465 0.000001469 0.000000999 37 1 0.000000953 0.000000161 0.000000293 38 1 0.000000893 -0.000001103 -0.000000514 39 1 -0.000001030 -0.000002254 -0.000001643 40 1 -0.000001000 -0.000000961 -0.000000826 41 1 -0.000001092 -0.000000606 -0.000000625 42 1 -0.000001006 0.000000793 0.000000281 43 1 -0.000000080 0.000001909 0.000001186 44 1 0.000001418 0.000000849 0.000000871 45 1 0.000001244 0.000000261 0.000000441 46 1 -0.000001987 0.000000774 0.000000041 47 1 -0.000001992 0.000001917 0.000000748 48 1 -0.000001915 0.000001505 0.000000519 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003167 RMS 0.000001080 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000000493 RMS 0.000000063 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 43 42 45 44 46 47 48 49 50 51 52 53 54 55 56 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= 1.05D-11 DEPred=-2.21D-11 R=-4.73D-01 Trust test=-4.73D-01 RLast= 3.92D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 0 0 -1 0 -1 -1 0 0 -1 -1 -1 -1 0 0 -1 ITU= 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 1 -1 0 0 0 0 0 -1 ITU= 0 0 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 0 -1 0 0 0 -1 0 ITU= 0 0 -1 0 0 0 0 0 0 -1 0 1 -1 1 1 1 0 -1 0 0 Eigenvalues --- 0.00071 0.00233 0.00452 0.00661 0.00764 Eigenvalues --- 0.01050 0.01251 0.01342 0.01653 0.01785 Eigenvalues --- 0.01868 0.01910 0.02012 0.02033 0.02083 Eigenvalues --- 0.02113 0.02150 0.02168 0.02179 0.02212 Eigenvalues --- 0.02235 0.02240 0.02248 0.02286 0.02316 Eigenvalues --- 0.02382 0.02435 0.02512 0.02624 0.02699 Eigenvalues --- 0.03240 0.03302 0.03861 0.04461 0.04723 Eigenvalues --- 0.05048 0.05195 0.05276 0.05500 0.05606 Eigenvalues --- 0.05847 0.05958 0.07011 0.07142 0.08165 Eigenvalues --- 0.08628 0.09137 0.09825 0.10915 0.12685 Eigenvalues --- 0.12703 0.14534 0.14768 0.15499 0.15518 Eigenvalues --- 0.15703 0.15765 0.15878 0.15934 0.15968 Eigenvalues --- 0.16000 0.16040 0.16128 0.16465 0.17985 Eigenvalues --- 0.19571 0.20380 0.21137 0.21253 0.21874 Eigenvalues --- 0.22090 0.22407 0.22527 0.23073 0.23241 Eigenvalues --- 0.23942 0.24300 0.24715 0.24890 0.25069 Eigenvalues --- 0.25575 0.26139 0.26542 0.27367 0.28075 Eigenvalues --- 0.28748 0.29659 0.30257 0.30998 0.31293 Eigenvalues --- 0.32932 0.33412 0.34276 0.34385 0.34493 Eigenvalues --- 0.34708 0.34814 0.35049 0.35385 0.35493 Eigenvalues --- 0.35514 0.35543 0.35566 0.35642 0.35763 Eigenvalues --- 0.35935 0.36346 0.36434 0.36714 0.36831 Eigenvalues --- 0.38777 0.40268 0.40860 0.42152 0.42161 Eigenvalues --- 0.43226 0.43617 0.43976 0.44656 0.45204 Eigenvalues --- 0.45936 0.46643 0.47008 0.47706 0.47969 Eigenvalues --- 0.48564 0.49254 0.49761 0.51109 0.52029 Eigenvalues --- 0.52987 0.53518 0.54962 0.55616 0.58885 Eigenvalues --- 0.61787 0.65882 1.27336 En-DIIS/RFO-DIIS IScMMF= 0 using points: 80 79 78 77 76 RFO step: Lambda=-2.14037297D-12. DidBck=T Rises=F RFO-DIIS coefs: 0.63964 0.22140 0.01498 0.02543 0.09855 Iteration 1 RMS(Cart)= 0.00000701 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27539 0.00000 0.00000 0.00000 0.00000 3.27539 R2 3.24657 0.00000 0.00000 0.00000 0.00000 3.24657 R3 2.55986 0.00000 0.00000 0.00000 0.00000 2.55986 R4 2.54146 0.00000 0.00000 0.00000 0.00000 2.54146 R5 2.65406 0.00000 0.00000 0.00000 0.00000 2.65406 R6 1.84110 0.00000 0.00000 0.00000 0.00000 1.84110 R7 2.55558 0.00000 0.00000 0.00000 0.00000 2.55558 R8 2.54013 0.00000 0.00000 0.00000 0.00000 2.54013 R9 2.73568 0.00000 0.00000 0.00000 0.00000 2.73568 R10 2.49454 0.00000 0.00000 0.00000 0.00000 2.49454 R11 2.56897 0.00000 0.00000 0.00000 0.00000 2.56897 R12 2.49730 0.00000 0.00000 0.00000 0.00000 2.49730 R13 2.46222 0.00000 0.00000 0.00000 0.00000 2.46222 R14 2.60716 0.00000 0.00000 0.00000 0.00000 2.60716 R15 2.19181 0.00000 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-3.13280 D108 -0.00193 0.00000 0.00000 0.00000 0.00000 -0.00193 D109 3.13917 0.00000 0.00000 0.00000 0.00000 3.13917 D110 -0.00043 0.00000 0.00000 0.00000 0.00000 -0.00043 D111 0.00235 0.00000 0.00000 0.00000 0.00000 0.00235 D112 -3.13725 0.00000 0.00000 0.00000 0.00000 -3.13725 D113 -3.14042 0.00000 0.00000 0.00000 0.00000 -3.14042 D114 0.00062 0.00000 0.00000 0.00000 0.00000 0.00062 D115 -0.00083 0.00000 0.00000 0.00000 0.00000 -0.00083 D116 3.14022 0.00000 0.00000 0.00000 0.00000 3.14022 D117 0.00069 0.00000 0.00000 0.00000 0.00000 0.00069 D118 3.14116 0.00000 0.00000 0.00000 0.00000 3.14116 D119 -3.14035 0.00000 0.00000 0.00000 0.00000 -3.14035 D120 0.00012 0.00000 0.00000 0.00000 0.00000 0.00012 D121 3.13176 0.00000 0.00000 0.00000 0.00000 3.13176 D122 0.00071 0.00000 0.00000 0.00000 0.00000 0.00071 D123 -0.00873 0.00000 0.00000 0.00000 0.00000 -0.00873 D124 -3.13978 0.00000 0.00000 0.00000 0.00000 -3.13978 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000032 0.000006 NO RMS Displacement 0.000007 0.000004 NO Predicted change in Energy=-3.188237D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992902 7.927694 6.677247 2 9 0 -2.007021 10.812341 2.835654 3 9 0 2.412033 9.469444 -0.000110 4 8 0 1.072984 8.393435 4.471213 5 7 0 1.117251 11.169701 5.084435 6 7 0 2.151767 10.906553 5.914735 7 7 0 2.699651 12.550857 4.462364 8 7 0 -0.511387 7.358183 6.486226 9 7 0 3.789804 4.281887 11.978586 10 6 0 3.071512 11.759329 5.503170 11 6 0 1.464064 12.145318 4.227284 12 6 0 -0.104887 10.396144 5.145313 13 6 0 -0.064485 9.169025 4.193432 14 6 0 -1.365200 8.319448 4.372162 15 6 0 -1.373764 7.104245 3.433535 16 6 0 -1.499386 7.859310 5.800360 17 6 0 -2.209264 7.235661 8.040539 18 6 0 -0.890948 7.007100 7.765329 19 6 0 2.997858 4.744242 11.268430 20 6 0 0.109684 6.428971 8.681394 21 6 0 -0.108390 6.398455 10.064220 22 6 0 0.832832 5.843612 10.916359 23 6 0 2.017516 5.316169 10.389618 24 6 0 2.251280 5.348913 9.010530 25 6 0 1.300596 5.902584 8.167335 26 6 0 0.062457 9.652387 2.751355 27 6 0 1.187981 9.325460 1.997135 28 6 0 1.313257 9.799681 0.701566 29 6 0 0.352938 10.600266 0.105803 30 6 0 -0.775602 10.932578 0.846859 31 6 0 -0.899268 10.457748 2.141292 32 1 0 4.042590 11.816656 5.974262 33 1 0 0.794593 12.524716 3.468802 34 1 0 0.904677 7.946528 5.320415 35 1 0 -2.219799 8.957040 4.135847 36 1 0 -2.757780 7.022044 8.945757 37 1 0 -1.011562 6.825583 10.485837 38 1 0 0.658249 5.825459 11.985914 39 1 0 3.169995 4.940413 8.605428 40 1 0 1.475412 5.924250 7.098181 41 1 0 1.961293 8.705441 2.430144 42 1 0 0.485440 10.953800 -0.909428 43 1 0 -1.558929 11.555851 0.432547 44 1 0 -0.946217 11.045170 4.900707 45 1 0 -0.210283 10.061441 6.177617 46 1 0 -0.494586 6.482332 3.614657 47 1 0 -2.270368 6.502885 3.599944 48 1 0 -1.365047 7.426657 2.389962 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.904181 0.000000 3 F 8.727967 5.419683 0.000000 4 O 4.649186 4.244124 4.789946 0.000000 5 N 5.471839 3.865979 5.515427 2.843528 0.000000 6 N 5.993551 5.175435 6.092488 3.092457 1.352357 7 N 7.660581 5.274597 5.430608 4.464334 2.190560 8 N 2.553184 5.243549 7.421345 2.764463 4.375517 9 N 9.348861 12.642911 13.126239 8.980344 10.105139 10 C 7.268906 5.814114 5.997047 4.048245 2.083779 11 C 6.607210 3.970125 5.092132 3.780088 1.344178 12 C 4.096425 3.020903 5.802503 2.419221 1.447660 13 C 4.035575 2.884007 4.879466 1.404471 2.488592 14 C 2.848912 2.997884 5.891243 2.441316 3.846276 15 C 3.717706 3.808996 5.631727 2.953872 5.045647 16 C 1.733262 4.215159 7.178940 2.944318 4.279956 17 C 1.718012 6.318574 9.539298 4.985346 5.939774 18 C 2.539611 6.326703 8.790612 4.078009 5.342968 19 C 8.191614 11.531797 12.233181 7.951346 9.114000 20 C 3.986078 7.607039 9.482289 4.744754 6.035546 21 C 4.704314 8.679825 10.820085 6.054529 7.004658 22 C 6.078627 9.902062 11.610763 6.935357 7.903129 23 C 6.760625 10.171882 11.196061 6.737153 7.951055 24 C 6.292517 9.279616 9.909402 5.591323 7.112090 25 C 4.975496 7.966986 8.981366 4.462898 6.105768 26 C 5.265207 2.373886 3.622781 2.358821 2.976255 27 C 6.429385 3.622425 2.346917 2.646310 3.596894 28 C 7.599744 4.074808 1.344884 4.030571 4.596185 29 C 7.843543 3.614757 2.351563 4.944226 5.069044 30 C 6.923812 2.342254 3.608204 4.795879 4.647167 31 C 5.599943 1.354619 4.065349 3.685063 3.638037 32 H 8.069471 6.888926 6.622782 4.774532 3.125373 33 H 6.765490 3.343971 4.897362 4.260260 2.133177 34 H 4.127042 4.781727 5.735799 0.974268 3.238784 35 H 2.848852 2.275504 6.230776 3.357461 4.114802 36 H 2.453900 7.229340 10.618158 6.047893 6.865037 37 H 4.432349 8.683921 11.343108 6.555852 7.251093 38 H 6.777333 10.756389 12.649867 7.952184 8.740824 39 H 7.114986 9.724779 9.754072 5.780359 7.444137 40 H 4.914957 7.361379 7.989455 3.627642 5.630116 41 H 6.571668 4.511206 2.587084 2.247755 3.718904 42 H 8.877715 4.500890 2.596523 5.987652 6.030937 43 H 7.363157 2.555096 4.506531 5.765298 5.380624 44 H 4.130820 2.333228 6.146443 3.360556 2.075371 45 H 3.541960 3.867924 6.737307 2.709397 2.045882 46 H 4.208338 4.652234 5.517048 2.615967 5.170077 47 H 3.467265 4.384621 6.609519 3.938438 5.954733 48 H 4.613216 3.474713 4.914444 3.348173 5.237592 6 7 8 9 10 6 N 0.000000 7 N 2.261260 0.000000 8 N 4.473245 6.432002 0.000000 9 N 9.129055 11.227551 7.624294 0.000000 10 C 1.320054 1.359440 5.759657 9.917615 0.000000 11 C 2.203398 1.321514 5.649946 11.283850 2.088243 12 C 2.438241 3.602033 3.345519 9.962247 3.475032 13 C 3.300554 4.376020 2.955635 9.967361 4.273121 14 C 4.630518 5.868217 2.474326 10.036615 5.726811 15 C 5.748327 6.878719 3.182310 10.375261 6.761188 16 C 4.757067 6.436828 1.302951 8.885041 6.015943 17 C 6.083838 8.071684 2.305143 7.760271 7.401919 18 C 5.280961 7.384797 1.379648 6.862052 6.588029 19 C 8.206826 10.361211 6.482049 1.159858 9.080478 20 C 5.645639 7.873095 2.463316 5.387460 6.876499 21 C 6.530657 8.781682 3.726329 4.831208 7.723595 22 C 7.238038 9.493482 4.871029 3.508702 8.325263 23 C 7.162052 9.377546 5.079531 2.595296 8.154912 24 C 6.362485 8.529645 4.247541 3.509267 7.353080 25 C 5.553233 7.738456 2.868480 4.832023 6.673483 26 C 3.993134 4.275918 4.420625 11.308279 4.589782 27 C 4.333166 4.331938 5.187482 11.482007 4.665157 28 C 5.394942 4.861549 6.538542 12.796504 5.476047 29 C 6.088784 5.318974 7.208881 13.881532 6.153506 30 C 5.852652 5.269542 6.681959 13.747362 6.096313 31 C 4.873306 4.766623 5.351280 12.526013 5.363154 32 H 2.099296 2.151366 6.393653 9.637870 1.080837 33 H 3.231557 2.148742 6.124010 12.220145 3.147829 34 H 3.266527 5.015778 1.926267 8.129254 4.389308 35 H 5.106431 6.101076 3.316519 10.930734 6.141691 36 H 6.955585 8.969512 3.347919 7.718638 8.262803 37 H 6.896081 9.101324 4.065799 5.634874 8.114204 38 H 8.056508 10.295732 5.827852 3.491318 9.113759 39 H 6.623552 8.677849 4.887658 3.492279 7.492083 40 H 5.165399 7.235898 2.525475 5.645540 6.256176 41 H 4.125960 4.411611 4.937717 10.681012 4.472394 42 H 7.024819 6.025734 8.283588 14.884024 6.961183 43 H 6.651710 5.946845 7.440752 14.657097 6.869760 44 H 3.262664 3.968828 4.036932 10.875121 4.124940 45 H 2.522420 4.196069 2.737427 9.113461 3.756045 46 H 5.645111 6.910047 3.002217 9.651594 6.643059 47 H 6.656262 7.875457 3.486570 10.576396 7.732280 48 H 6.074676 6.861053 4.184830 11.331539 6.938816 11 12 13 14 15 11 C 0.000000 12 C 2.522696 0.000000 13 C 3.346031 1.553554 0.000000 14 C 4.760568 2.549277 1.563837 0.000000 15 C 5.839154 3.921330 2.560268 1.535516 0.000000 16 C 5.443020 2.968036 2.521212 1.506480 2.487521 17 C 7.220733 4.774870 4.810219 3.917145 4.683995 18 C 6.668218 4.355226 4.256220 3.668889 4.359700 19 C 10.329868 8.891771 8.888883 8.909370 9.277191 20 C 7.372249 5.318681 5.261181 4.931395 5.495146 21 C 8.340795 6.338547 6.491852 6.137532 6.787142 22 C 9.211605 7.410117 7.553893 7.334004 7.902589 23 C 9.215093 7.603517 7.587618 7.528095 7.942612 24 C 8.348070 6.779821 6.569662 6.589193 6.879317 25 C 7.383931 5.594647 5.322122 5.229821 5.568218 26 C 3.218318 2.512411 1.526217 2.538099 3.003519 27 C 3.605743 3.567758 2.533153 3.629263 3.682334 28 C 4.237387 4.702530 3.806446 4.778964 4.684988 29 C 4.539647 5.064378 4.351023 5.133805 5.126155 30 C 4.232507 4.383414 3.849072 4.427622 4.658844 31 C 3.575555 3.107889 2.562995 3.125092 3.625054 32 H 3.131892 4.461679 5.200901 6.636368 7.615708 33 H 1.080477 2.854921 3.538893 4.813008 5.838195 34 H 4.374664 2.655278 1.924544 2.488091 3.075883 35 H 4.872815 2.750072 2.166480 1.092112 2.154499 36 H 8.144685 5.732867 5.869239 4.953817 5.683911 37 H 8.578915 6.487847 6.781079 6.303468 7.067093 38 H 10.039237 8.262406 8.510261 8.263385 8.882992 39 H 8.601685 7.243083 6.914386 7.064446 7.216397 40 H 6.851559 5.129218 4.619244 4.608386 4.789553 41 H 3.912761 3.807849 2.725412 3.871172 3.833174 42 H 5.363137 6.108957 5.433877 6.185457 6.094017 43 H 4.887330 5.066490 4.698357 5.102196 5.371872 44 H 2.733730 1.090368 2.190344 2.807929 4.226852 45 H 3.309045 1.090315 2.180516 2.761891 4.198652 46 H 6.023374 4.220509 2.781778 2.169511 1.092032 47 H 6.795336 4.715393 3.510905 2.171532 1.092348 48 H 5.800464 4.242383 2.824857 2.173981 1.092277 16 17 18 19 20 16 C 0.000000 17 C 2.431310 0.000000 18 C 2.226558 1.365993 0.000000 19 C 7.734897 6.613665 5.702198 0.000000 20 C 3.596572 2.537511 1.474677 4.227602 0.000000 21 C 4.716934 3.034777 2.503547 3.719586 1.400249 22 C 5.972916 4.411631 3.775462 2.453550 2.420879 23 C 6.316443 5.202719 4.266768 1.435438 2.792164 24 C 5.538482 4.939347 3.764799 2.453796 2.421010 25 C 4.155869 3.756633 2.486852 3.720113 1.399861 26 C 3.866640 6.243136 5.748605 10.258997 6.749666 27 C 4.882219 7.240944 6.555059 10.498577 7.364217 28 C 6.137891 8.534804 7.909095 11.834439 8.745738 29 C 6.585736 8.991411 8.551399 12.879940 9.539373 30 C 5.874182 8.214111 7.955370 12.694236 9.079986 31 C 4.527780 6.848288 6.598244 11.451479 7.747383 32 H 6.812072 8.021265 7.118957 8.895994 7.198851 33 H 5.697764 7.609076 7.193419 11.234961 8.049740 34 H 2.453054 4.195359 3.175594 7.072122 3.772422 35 H 2.120050 4.267303 4.329116 9.790064 5.699089 36 H 3.489713 1.079779 2.208777 6.611397 2.940064 37 H 4.822889 2.753568 2.729224 4.584745 2.161136 38 H 6.859520 5.077133 4.648615 2.675366 3.403675 39 H 6.179926 5.875686 4.633381 2.675760 3.403980 40 H 3.778653 4.023018 2.686505 4.593609 2.150935 41 H 4.904140 7.143551 6.283616 9.740680 6.905714 42 H 7.650926 10.059220 9.629242 13.898600 10.611274 43 H 6.517774 8.773170 8.654884 13.585974 9.854574 44 H 3.356348 5.095703 4.951275 9.788019 6.059522 45 H 2.579436 3.930832 3.509008 8.030015 4.423360 46 H 2.771820 4.805836 4.202447 8.590598 5.102922 47 H 2.697431 4.501064 4.416725 9.468511 5.611706 48 H 3.440356 5.716485 5.412519 10.249755 6.538526 21 22 23 24 25 21 C 0.000000 22 C 1.385601 0.000000 23 C 2.407635 1.399689 0.000000 24 C 2.789237 2.426706 1.399143 0.000000 25 C 2.414395 2.789160 2.407571 1.386120 0.000000 26 C 8.005951 9.042540 8.998228 7.904942 6.702749 27 C 8.679044 9.581334 9.337897 8.132112 7.056921 28 C 10.062242 10.964638 10.698421 9.472492 8.421712 29 C 10.818415 11.820498 11.681154 10.510689 9.378410 30 C 10.293842 11.396467 11.419711 10.343348 9.121447 31 C 8.937344 10.064403 10.147824 9.122092 7.867789 32 H 7.957090 8.390716 8.114963 7.366099 6.877815 33 H 9.046877 10.005235 10.067591 9.182856 8.135409 34 H 5.091809 5.978461 5.818420 4.709340 3.526954 35 H 6.793380 8.061472 8.385728 7.534698 6.162449 36 H 2.942633 4.261979 5.272400 5.281500 4.281302 37 H 1.084398 2.133402 3.385691 3.873400 3.401978 38 H 2.146850 1.083862 2.157578 3.408482 3.872996 39 H 3.873211 3.408591 2.157019 1.083981 2.147638 40 H 3.395687 3.872712 3.390752 2.142444 1.083569 41 H 8.239228 9.026590 8.651216 7.392689 6.419336 42 H 11.896418 12.887356 12.720007 11.529897 10.419544 43 H 11.021430 12.176227 12.282827 11.252803 9.998162 44 H 6.996841 8.149190 8.469552 7.717641 6.493475 45 H 5.341679 6.429140 6.724704 6.024335 4.851579 46 H 6.461660 7.448816 7.319200 6.159535 4.928049 47 H 6.817032 7.974611 8.117507 7.145026 5.828654 48 H 7.844145 8.946292 8.938142 7.824753 6.542667 26 27 28 29 30 26 C 0.000000 27 C 1.393748 0.000000 28 C 2.405792 1.385308 0.000000 29 C 2.825208 2.428901 1.384949 0.000000 30 C 2.443018 2.785968 2.380735 1.390395 0.000000 31 C 1.394882 2.378963 2.720502 2.394065 1.384310 32 H 5.559915 5.492940 6.270469 7.037894 7.091321 33 H 3.049759 3.543416 3.918218 3.899786 3.446012 34 H 3.196774 3.609143 4.993485 5.876983 5.634939 35 H 2.758445 4.040147 4.998682 5.055732 4.099500 36 H 7.296784 8.316136 9.604962 10.031203 9.209422 37 H 8.304610 9.118412 10.487231 11.129025 10.480123 38 H 10.013861 10.597468 11.981652 12.807382 12.337630 39 H 8.132015 8.174751 9.462082 10.593081 10.567363 40 H 5.898334 6.137713 7.480772 8.486367 8.320423 41 H 2.146034 1.081634 2.145996 3.402901 3.867496 42 H 3.908187 3.404873 2.147690 1.083161 2.162226 43 H 3.410123 3.868862 3.377271 2.162207 1.083386 44 H 2.752631 3.992860 4.928413 4.987669 4.058998 45 H 3.461355 4.469143 5.690064 6.121640 5.430971 46 H 3.332392 3.678422 4.770661 5.476106 5.248273 47 H 4.010179 4.743006 5.666730 5.989932 5.425494 48 H 2.668754 3.205889 3.956670 4.270908 3.875577 31 32 33 34 35 31 C 0.000000 32 H 6.400020 0.000000 33 H 2.983925 4.162712 0.000000 34 H 4.434779 5.025127 4.939676 0.000000 35 H 2.823858 7.125637 4.718032 3.490944 0.000000 36 H 7.845946 8.835334 8.537904 5.235587 5.212377 37 H 9.101464 8.414842 9.218519 5.622283 6.806271 38 H 10.990929 9.137185 10.836965 6.999180 8.928242 39 H 9.422575 7.413984 9.463039 4.995968 8.072195 40 H 7.124777 6.524879 7.563205 2.752416 5.623862 41 H 3.367020 5.154826 4.126362 3.169551 4.522638 42 H 3.386795 7.796348 4.661787 6.930397 6.063017 43 H 2.135602 7.883885 3.961895 6.556510 4.572198 44 H 2.821637 5.160999 2.696262 3.633669 2.562676 45 H 4.113839 4.605330 3.796732 2.539840 3.070291 46 H 4.258932 7.389772 6.180103 2.647909 3.061401 47 H 4.432665 8.586442 6.758227 3.889093 2.512493 48 H 3.076735 7.833380 5.640758 3.742923 2.474022 36 37 38 39 40 36 H 0.000000 37 H 2.336605 0.000000 38 H 4.726904 2.457386 0.000000 39 H 6.291862 4.957340 4.303470 0.000000 40 H 4.747484 4.298099 4.956556 2.472113 0.000000 41 H 8.219287 8.790103 10.065035 7.332839 5.455425 42 H 11.095128 12.212095 13.878746 11.571523 9.507798 43 H 9.719434 11.124014 13.085624 11.529212 9.238659 44 H 5.985795 7.000204 8.945381 8.242343 6.075936 45 H 4.836350 5.447347 7.241146 6.598899 4.561289 46 H 5.816697 6.899145 8.475757 6.380789 4.040704 47 H 5.393033 7.007442 8.908434 7.556040 5.157843 48 H 6.714303 8.125849 9.936792 8.085792 5.700241 41 42 43 44 45 41 H 0.000000 42 H 4.287891 0.000000 43 H 4.950474 2.518493 0.000000 44 H 4.475670 5.984619 4.538795 0.000000 45 H 4.538505 7.176806 6.087523 1.771954 0.000000 46 H 3.518043 6.435979 6.082700 4.762078 4.411305 47 H 4.911887 6.909382 6.005915 4.906904 4.853006 48 H 3.563908 5.172139 4.573763 4.424126 4.756248 46 47 48 46 H 0.000000 47 H 1.775962 0.000000 48 H 1.774635 1.771162 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2319119 0.0729732 0.0655470 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.4767693319 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4343131191 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-13308.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= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 5.55D-15 for 3663. Iteration 1 A*A^-1 deviation from orthogonality is 2.29D-15 for 3275 3013. Iteration 1 A^-1*A deviation from unit magnitude is 5.55D-15 for 3663. Iteration 1 A^-1*A deviation from orthogonality is 2.01D-15 for 3042 2472. Error on total polarization charges = 0.01037 SCF Done: E(RwB97XD) = -1794.99735037 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 0.000000165 0.000001893 0.000001261 2 9 0.000000345 0.000001812 0.000001262 3 9 -0.000001601 -0.000000493 -0.000000655 4 8 -0.000000504 -0.000000255 -0.000000398 5 7 0.000001708 -0.000000379 0.000000129 6 7 0.000001587 -0.000001309 -0.000000190 7 7 0.000002063 -0.000001329 -0.000000483 8 7 -0.000000275 0.000000507 0.000000151 9 7 0.000000013 -0.000003053 -0.000001850 10 6 0.000001881 -0.000001812 -0.000000734 11 6 0.000001858 -0.000000478 0.000000001 12 6 0.000001170 0.000000374 0.000000499 13 6 -0.000000005 0.000000325 0.000000224 14 6 -0.000000472 0.000001315 0.000000644 15 6 -0.000001725 0.000001317 0.000000454 16 6 -0.000000448 0.000001001 0.000000559 17 6 0.000000213 0.000001226 0.000000771 18 6 -0.000000094 0.000000384 0.000000408 19 6 -0.000000336 -0.000002536 -0.000001850 20 6 -0.000000051 -0.000000308 -0.000000233 21 6 0.000000482 -0.000000436 -0.000000097 22 6 0.000000573 -0.000001140 -0.000000626 23 6 0.000000024 -0.000001730 -0.000001009 24 6 -0.000000601 -0.000001671 -0.000001103 25 6 -0.000000561 -0.000000992 -0.000000735 26 6 -0.000000389 0.000000549 0.000000207 27 6 -0.000000932 -0.000000085 -0.000000204 28 6 -0.000001043 0.000000037 -0.000000260 29 6 -0.000000807 0.000000763 0.000000316 30 6 -0.000000304 0.000001378 0.000000783 31 6 -0.000000060 0.000001210 0.000000751 32 1 0.000002274 -0.000002423 -0.000000987 33 1 0.000001772 -0.000000003 0.000000389 34 1 -0.000000439 -0.000000369 -0.000000213 35 1 -0.000000269 0.000001851 0.000001064 36 1 0.000000440 0.000001474 0.000001005 37 1 0.000000909 0.000000130 0.000000294 38 1 0.000000882 -0.000001118 -0.000000535 39 1 -0.000001019 -0.000002196 -0.000001634 40 1 -0.000000986 -0.000000937 -0.000000843 41 1 -0.000001091 -0.000000612 -0.000000621 42 1 -0.000000976 0.000000828 0.000000285 43 1 -0.000000077 0.000001925 0.000001190 44 1 0.000001439 0.000000892 0.000000835 45 1 0.000001227 0.000000246 0.000000455 46 1 -0.000002039 0.000000789 0.000000047 47 1 -0.000002018 0.000001920 0.000000741 48 1 -0.000001904 0.000001519 0.000000531 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003053 RMS 0.000001079 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000000245 RMS 0.000000065 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 43 42 45 44 46 47 48 49 50 51 52 53 54 55 56 57 58 59 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 DE= -2.36D-10 DEPred=-3.19D-12 R= 7.42D+01 Trust test= 7.42D+01 RLast= 1.97D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 -1 0 0 -1 0 -1 -1 0 0 -1 -1 -1 -1 0 0 ITU= -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 1 -1 0 0 0 0 0 ITU= -1 0 0 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 0 -1 0 0 0 -1 ITU= 0 0 0 -1 0 0 0 0 0 0 -1 0 1 -1 1 1 1 0 -1 0 ITU= 0 Eigenvalues --- 0.00000 0.00069 0.00239 0.00317 0.00534 Eigenvalues --- 0.00628 0.00883 0.01208 0.01468 0.01690 Eigenvalues --- 0.01721 0.01830 0.01862 0.01944 0.02008 Eigenvalues --- 0.02114 0.02119 0.02138 0.02160 0.02187 Eigenvalues --- 0.02212 0.02234 0.02241 0.02257 0.02265 Eigenvalues --- 0.02279 0.02397 0.02451 0.02611 0.02710 Eigenvalues --- 0.02938 0.03672 0.04032 0.04329 0.04607 Eigenvalues --- 0.04756 0.05140 0.05216 0.05416 0.05577 Eigenvalues --- 0.05673 0.05806 0.06635 0.06925 0.07455 Eigenvalues --- 0.08332 0.09224 0.09722 0.10000 0.11785 Eigenvalues --- 0.12805 0.14091 0.14383 0.15069 0.15406 Eigenvalues --- 0.15686 0.15796 0.15843 0.15958 0.15993 Eigenvalues --- 0.16010 0.16046 0.16086 0.16636 0.17773 Eigenvalues --- 0.18121 0.19253 0.20389 0.21346 0.21751 Eigenvalues --- 0.21998 0.22212 0.22675 0.22914 0.23723 Eigenvalues --- 0.24109 0.24293 0.24719 0.24812 0.25079 Eigenvalues --- 0.25326 0.25480 0.26697 0.27288 0.27987 Eigenvalues --- 0.28324 0.29665 0.30004 0.30600 0.31299 Eigenvalues --- 0.32581 0.33087 0.34058 0.34228 0.34515 Eigenvalues --- 0.34550 0.34772 0.34907 0.35392 0.35421 Eigenvalues --- 0.35502 0.35559 0.35570 0.35655 0.35684 Eigenvalues --- 0.35996 0.36052 0.36164 0.36539 0.37232 Eigenvalues --- 0.38255 0.39745 0.40387 0.41087 0.42242 Eigenvalues --- 0.42431 0.43586 0.44010 0.44226 0.45828 Eigenvalues --- 0.45926 0.46342 0.47084 0.47385 0.48050 Eigenvalues --- 0.48425 0.48681 0.49345 0.50293 0.52163 Eigenvalues --- 0.53022 0.53129 0.54825 0.55942 0.58692 Eigenvalues --- 0.62219 0.63137 1.27522 Eigenvalue 1 is 2.85D-08 Eigenvector: D6 D5 D105 D106 D7 1 0.23502 0.22485 -0.21486 -0.19129 0.19070 D63 D31 D67 D30 D101 1 -0.18395 0.17874 -0.17256 0.16886 0.16514 En-DIIS/RFO-DIIS IScMMF= 0 using points: 81 80 79 78 77 RFO step: Lambda=-2.19823750D-12. DidBck=T Rises=F RFO-DIIS coefs: 0.25756 0.24680 0.02569 0.36750 0.10244 Iteration 1 RMS(Cart)= 0.00000617 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27539 0.00000 0.00000 0.00000 0.00000 3.27539 R2 3.24657 0.00000 0.00000 0.00000 0.00000 3.24657 R3 2.55986 0.00000 0.00000 0.00000 0.00000 2.55986 R4 2.54146 0.00000 0.00000 0.00000 0.00000 2.54146 R5 2.65406 0.00000 0.00000 0.00000 0.00000 2.65406 R6 1.84110 0.00000 0.00000 0.00000 0.00000 1.84110 R7 2.55558 0.00000 0.00000 0.00000 0.00000 2.55558 R8 2.54013 0.00000 0.00000 0.00000 0.00000 2.54013 R9 2.73568 0.00000 0.00000 0.00000 0.00000 2.73568 R10 2.49454 0.00000 0.00000 0.00000 0.00000 2.49454 R11 2.56897 0.00000 0.00000 0.00000 0.00000 2.56897 R12 2.49730 0.00000 0.00000 0.00000 0.00000 2.49730 R13 2.46222 0.00000 0.00000 0.00000 0.00000 2.46222 R14 2.60716 0.00000 0.00000 0.00000 0.00000 2.60716 R15 2.19181 0.00000 0.00000 0.00000 0.00000 2.19182 R16 2.04249 0.00000 0.00000 0.00000 0.00000 2.04249 R17 2.04181 0.00000 0.00000 0.00000 0.00000 2.04181 R18 2.93579 0.00000 0.00000 0.00000 0.00000 2.93579 R19 2.06050 0.00000 0.00000 0.00000 0.00000 2.06050 R20 2.06040 0.00000 0.00000 0.00000 0.00000 2.06040 R21 2.95522 0.00000 0.00000 0.00000 0.00000 2.95522 R22 2.88413 0.00000 0.00000 0.00000 0.00000 2.88413 R23 2.90171 0.00000 0.00000 0.00000 0.00000 2.90171 R24 2.84683 0.00000 0.00000 0.00000 0.00000 2.84684 R25 2.06379 0.00000 0.00000 0.00000 0.00000 2.06379 R26 2.06364 0.00000 0.00000 0.00000 0.00000 2.06364 R27 2.06424 0.00000 0.00000 0.00000 0.00000 2.06424 R28 2.06410 0.00000 0.00000 0.00000 0.00000 2.06410 R29 2.58135 0.00000 0.00000 0.00000 0.00000 2.58135 R30 2.04049 0.00000 0.00000 0.00000 0.00000 2.04049 R31 2.78674 0.00000 0.00000 0.00000 0.00000 2.78674 R32 2.71258 0.00000 0.00000 0.00000 0.00000 2.71258 R33 2.64609 0.00000 0.00000 0.00000 0.00000 2.64609 R34 2.64535 0.00000 0.00000 0.00000 0.00000 2.64535 R35 2.61841 0.00000 0.00000 0.00000 0.00000 2.61841 R36 2.04922 0.00000 0.00000 0.00000 0.00000 2.04922 R37 2.64503 0.00000 0.00000 0.00000 0.00000 2.64503 R38 2.04820 0.00000 0.00000 0.00000 0.00000 2.04820 R39 2.64400 0.00000 0.00000 0.00000 0.00000 2.64400 R40 2.61939 0.00000 0.00000 0.00000 0.00000 2.61939 R41 2.04843 0.00000 0.00000 0.00000 0.00000 2.04843 R42 2.04765 0.00000 0.00000 0.00000 0.00000 2.04765 R43 2.63380 0.00000 0.00000 0.00000 0.00000 2.63380 R44 2.63595 0.00000 0.00000 0.00000 0.00000 2.63595 R45 2.61785 0.00000 0.00000 0.00000 0.00000 2.61785 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61717 0.00000 0.00000 0.00000 0.00000 2.61717 R48 2.62746 0.00000 0.00000 0.00000 0.00000 2.62747 R49 2.04688 0.00000 0.00000 0.00000 0.00000 2.04688 R50 2.61597 0.00000 0.00000 0.00000 0.00000 2.61597 R51 2.04730 0.00000 0.00000 0.00000 0.00000 2.04730 A1 1.56332 0.00000 0.00000 0.00000 0.00000 1.56333 A2 1.86064 0.00000 0.00000 0.00000 0.00000 1.86063 A3 1.91279 0.00000 0.00000 0.00000 0.00000 1.91280 A4 2.11298 0.00000 0.00000 0.00000 0.00000 2.11298 A5 2.25553 0.00000 0.00000 0.00000 0.00000 2.25553 A6 1.78838 0.00000 0.00000 0.00000 0.00000 1.78837 A7 1.78572 0.00000 0.00000 0.00000 0.00000 1.78572 A8 1.95767 0.00000 0.00000 0.00000 0.00000 1.95767 A9 2.00893 0.00000 0.00000 0.00000 0.00000 2.00894 A10 2.12277 0.00000 0.00000 0.00000 0.00000 2.12277 A11 2.15146 0.00000 0.00000 0.00000 0.00000 2.15146 A12 1.92894 0.00000 0.00000 0.00000 0.00000 1.92894 A13 2.14437 0.00000 0.00000 0.00000 0.00000 2.14437 A14 2.20985 0.00000 0.00000 0.00000 0.00000 2.20985 A15 1.95449 0.00000 0.00000 0.00000 0.00000 1.95449 A16 1.90065 0.00000 0.00000 0.00000 0.00000 1.90065 A17 1.86028 0.00000 0.00000 0.00000 0.00000 1.86028 A18 1.93134 0.00000 0.00000 0.00000 0.00000 1.93133 A19 1.91787 0.00000 0.00000 0.00000 0.00000 1.91788 A20 1.89709 0.00000 0.00000 0.00000 0.00000 1.89709 A21 1.91354 0.00000 0.00000 0.00000 0.00000 1.91354 A22 1.92945 0.00000 0.00000 0.00000 0.00000 1.92945 A23 1.86964 0.00000 0.00000 0.00000 0.00000 1.86964 A24 1.91501 0.00000 0.00000 0.00000 0.00000 1.91501 A25 1.90809 0.00000 0.00000 0.00000 0.00000 1.90809 A26 1.92754 0.00000 0.00000 0.00000 0.00000 1.92754 A27 1.94412 0.00000 0.00000 0.00000 0.00000 1.94412 A28 1.92663 0.00000 0.00000 0.00000 0.00000 1.92663 A29 1.88490 0.00000 0.00000 0.00000 0.00000 1.88490 A30 1.91484 0.00000 0.00000 0.00000 0.00000 1.91484 A31 1.90222 0.00000 0.00000 0.00000 0.00000 1.90222 A32 1.88995 0.00000 0.00000 0.00000 0.00000 1.88995 A33 1.92285 0.00000 0.00000 0.00000 0.00000 1.92285 A34 1.92531 0.00000 0.00000 0.00000 0.00000 1.92531 A35 1.92877 0.00000 0.00000 0.00000 0.00000 1.92877 A36 1.89867 0.00000 0.00000 0.00000 0.00000 1.89867 A37 1.89667 0.00000 0.00000 0.00000 0.00000 1.89667 A38 1.89083 0.00000 0.00000 0.00000 0.00000 1.89083 A39 1.98477 0.00000 0.00000 0.00000 0.00000 1.98477 A40 2.14639 0.00000 0.00000 0.00000 0.00000 2.14639 A41 2.15193 0.00000 0.00000 0.00000 0.00000 2.15193 A42 1.92595 0.00000 0.00000 0.00000 0.00000 1.92595 A43 2.10973 0.00000 0.00000 0.00000 0.00000 2.10973 A44 2.24729 0.00000 0.00000 0.00000 0.00000 2.24729 A45 1.99295 0.00000 0.00000 0.00000 0.00000 1.99295 A46 2.08175 0.00000 0.00000 0.00000 0.00000 2.08175 A47 2.20844 0.00000 0.00000 0.00000 0.00000 2.20844 A48 2.11336 0.00000 0.00000 0.00000 0.00000 2.11336 A49 2.09043 0.00000 0.00000 0.00000 0.00000 2.09043 A50 2.07939 0.00000 0.00000 0.00000 0.00000 2.07939 A51 2.10631 0.00000 0.00000 0.00000 0.00000 2.10631 A52 2.10029 0.00000 0.00000 0.00000 0.00000 2.10029 A53 2.07645 0.00000 0.00000 0.00000 0.00000 2.07645 A54 2.08794 0.00000 0.00000 0.00000 0.00000 2.08794 A55 2.09921 0.00000 0.00000 0.00000 0.00000 2.09921 A56 2.09599 0.00000 0.00000 0.00000 0.00000 2.09599 A57 2.09185 0.00000 0.00000 0.00000 0.00000 2.09185 A58 2.09286 0.00000 0.00000 0.00000 0.00000 2.09286 A59 2.09847 0.00000 0.00000 0.00000 0.00000 2.09847 A60 2.08788 0.00000 0.00000 0.00000 0.00000 2.08788 A61 2.09572 0.00000 0.00000 0.00000 0.00000 2.09572 A62 2.09958 0.00000 0.00000 0.00000 0.00000 2.09958 A63 2.10633 0.00000 0.00000 0.00000 0.00000 2.10633 A64 2.08526 0.00000 0.00000 0.00000 0.00000 2.08526 A65 2.09158 0.00000 0.00000 0.00000 0.00000 2.09157 A66 2.09924 0.00000 0.00000 0.00000 0.00000 2.09924 A67 2.13976 0.00000 0.00000 0.00000 0.00000 2.13976 A68 2.04377 0.00000 0.00000 0.00000 0.00000 2.04377 A69 2.09304 0.00000 0.00000 0.00000 0.00000 2.09304 A70 2.08884 0.00000 0.00000 0.00000 0.00000 2.08884 A71 2.10130 0.00000 0.00000 0.00000 0.00000 2.10130 A72 2.06891 0.00000 0.00000 0.00000 0.00000 2.06891 A73 2.07603 0.00000 0.00000 0.00000 0.00000 2.07604 A74 2.13824 0.00000 0.00000 0.00000 0.00000 2.13824 A75 2.06201 0.00000 0.00000 0.00000 0.00000 2.06201 A76 2.10255 0.00000 0.00000 0.00000 0.00000 2.10255 A77 2.11863 0.00000 0.00000 0.00000 0.00000 2.11863 A78 2.08163 0.00000 0.00000 0.00000 0.00000 2.08163 A79 2.11828 0.00000 0.00000 0.00000 0.00000 2.11828 A80 2.08327 0.00000 0.00000 0.00000 0.00000 2.08327 A81 2.08377 0.00000 0.00000 0.00000 0.00000 2.08377 A82 2.05169 0.00000 0.00000 0.00000 0.00000 2.05169 A83 2.14768 0.00000 0.00000 0.00000 0.00000 2.14768 A84 3.14150 0.00000 0.00000 0.00000 0.00000 3.14149 A85 3.14189 0.00000 0.00000 0.00000 0.00000 3.14189 D1 0.00026 0.00000 0.00000 0.00000 0.00000 0.00025 D2 3.12762 0.00000 0.00000 0.00000 0.00001 3.12762 D3 0.00807 0.00000 0.00000 0.00000 0.00000 0.00807 D4 -3.11309 0.00000 0.00000 0.00000 0.00000 -3.11309 D5 1.26435 0.00000 0.00000 0.00000 0.00000 1.26435 D6 -0.84909 0.00000 0.00000 0.00000 0.00000 -0.84909 D7 -2.95012 0.00000 0.00000 0.00000 0.00000 -2.95012 D8 0.00508 0.00000 0.00000 0.00000 0.00000 0.00508 D9 3.08666 0.00000 0.00000 0.00000 0.00000 3.08667 D10 -0.00609 0.00000 0.00000 0.00000 0.00000 -0.00609 D11 -3.14016 0.00000 0.00000 0.00000 0.00000 -3.14016 D12 -3.08131 0.00000 0.00000 0.00000 0.00000 -3.08131 D13 0.06781 0.00000 0.00000 0.00000 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3.13764 0.00000 0.00000 0.00000 0.00000 3.13764 D71 3.10444 0.00000 0.00000 0.00000 0.00000 3.10444 D72 -0.02645 0.00000 0.00000 0.00000 0.00000 -0.02645 D73 2.83197 0.00000 0.00000 0.00000 0.00000 2.83197 D74 -0.30741 0.00000 0.00000 0.00000 0.00000 -0.30741 D75 -0.32082 0.00000 0.00000 0.00000 0.00000 -0.32082 D76 2.82299 0.00000 0.00000 0.00000 0.00000 2.82299 D77 3.13259 0.00000 0.00000 0.00000 0.00000 3.13259 D78 -0.02754 0.00000 0.00000 0.00000 0.00000 -0.02754 D79 -0.01121 0.00000 0.00000 0.00000 0.00000 -0.01121 D80 3.11185 0.00000 0.00000 0.00000 0.00000 3.11185 D81 -3.13623 0.00000 0.00000 0.00000 0.00000 -3.13623 D82 -0.00115 0.00000 0.00000 0.00000 0.00000 -0.00115 D83 0.00754 0.00000 0.00000 0.00000 0.00000 0.00754 D84 -3.14057 0.00000 0.00000 0.00000 0.00000 -3.14057 D85 0.00728 0.00000 0.00000 0.00000 0.00000 0.00728 D86 3.13921 0.00000 0.00000 0.00000 0.00000 3.13921 D87 -3.11603 0.00000 0.00000 0.00000 0.00000 -3.11603 D88 0.01590 0.00000 0.00000 0.00000 0.00000 0.01590 D89 3.13798 0.00000 0.00000 0.00000 0.00000 3.13798 D90 0.00040 0.00000 0.00000 0.00000 0.00000 0.00040 D91 0.00603 0.00000 0.00000 0.00000 0.00000 0.00603 D92 -3.13155 0.00000 0.00000 0.00000 0.00000 -3.13154 D93 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D94 0.00317 0.00000 0.00000 0.00000 0.00000 0.00317 D95 -0.00401 0.00000 0.00000 0.00000 0.00000 -0.00402 D96 3.14074 0.00000 0.00000 0.00000 0.00000 3.14074 D97 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 D98 -3.13507 0.00000 0.00000 0.00000 0.00000 -3.13507 D99 3.13841 0.00000 0.00000 0.00000 0.00000 3.13841 D100 0.00335 0.00000 0.00000 0.00000 0.00000 0.00335 D101 -3.10965 0.00000 0.00000 0.00000 0.00001 -3.10965 D102 0.02720 0.00000 0.00000 0.00000 0.00000 0.02720 D103 0.00176 0.00000 0.00000 0.00000 0.00000 0.00176 D104 3.13861 0.00000 0.00000 0.00000 0.00000 3.13861 D105 -0.02214 0.00000 0.00000 0.00000 -0.00001 -0.02215 D106 3.10872 0.00000 0.00000 -0.00001 -0.00001 3.10871 D107 -3.13280 0.00000 0.00000 0.00000 0.00000 -3.13280 D108 -0.00193 0.00000 0.00000 0.00000 0.00000 -0.00194 D109 3.13917 0.00000 0.00000 0.00000 0.00000 3.13917 D110 -0.00043 0.00000 0.00000 0.00000 0.00000 -0.00043 D111 0.00235 0.00000 0.00000 0.00000 0.00000 0.00235 D112 -3.13725 0.00000 0.00000 0.00000 0.00000 -3.13725 D113 -3.14042 0.00000 0.00000 0.00000 0.00000 -3.14042 D114 0.00062 0.00000 0.00000 0.00000 0.00000 0.00062 D115 -0.00083 0.00000 0.00000 0.00000 0.00000 -0.00083 D116 3.14022 0.00000 0.00000 0.00000 0.00000 3.14022 D117 0.00069 0.00000 0.00000 0.00000 0.00000 0.00069 D118 3.14116 0.00000 0.00000 0.00000 0.00000 3.14116 D119 -3.14035 0.00000 0.00000 0.00000 0.00000 -3.14035 D120 0.00012 0.00000 0.00000 0.00000 0.00000 0.00012 D121 3.13176 0.00000 0.00000 0.00000 0.00000 3.13176 D122 0.00071 0.00000 0.00000 0.00000 0.00000 0.00072 D123 -0.00873 0.00000 0.00000 0.00000 0.00000 -0.00873 D124 -3.13978 0.00000 0.00000 0.00000 0.00000 -3.13978 Item Value Threshold Converged? Maximum Force 0.000000 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=-4.456502D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992904 7.927694 6.677250 2 9 0 -2.007022 10.812337 2.835653 3 9 0 2.412041 9.469452 -0.000102 4 8 0 1.072981 8.393430 4.471216 5 7 0 1.117249 11.169696 5.084432 6 7 0 2.151763 10.906554 5.914736 7 7 0 2.699648 12.550850 4.462355 8 7 0 -0.511391 7.358179 6.486225 9 7 0 3.789804 4.281887 11.978585 10 6 0 3.071508 11.759328 5.503166 11 6 0 1.464062 12.145309 4.227276 12 6 0 -0.104889 10.396141 5.145313 13 6 0 -0.064487 9.169021 4.193433 14 6 0 -1.365203 8.319444 4.372162 15 6 0 -1.373767 7.104243 3.433533 16 6 0 -1.499391 7.859305 5.800359 17 6 0 -2.209264 7.235662 8.040542 18 6 0 -0.890949 7.007100 7.765329 19 6 0 2.997860 4.744242 11.268426 20 6 0 0.109685 6.428973 8.681394 21 6 0 -0.108387 6.398460 10.064220 22 6 0 0.832836 5.843617 10.916358 23 6 0 2.017519 5.316172 10.389615 24 6 0 2.251281 5.348915 9.010527 25 6 0 1.300596 5.902586 8.167333 26 6 0 0.062456 9.652384 2.751356 27 6 0 1.187982 9.325459 1.997138 28 6 0 1.313262 9.799686 0.701571 29 6 0 0.352946 10.600275 0.105809 30 6 0 -0.775596 10.932584 0.846864 31 6 0 -0.899267 10.457747 2.141294 32 1 0 4.042586 11.816658 5.974260 33 1 0 0.794591 12.524703 3.468792 34 1 0 0.904669 7.946522 5.320418 35 1 0 -2.219801 8.957037 4.135846 36 1 0 -2.757779 7.022048 8.945761 37 1 0 -1.011558 6.825589 10.485839 38 1 0 0.658256 5.825466 11.985914 39 1 0 3.169995 4.940415 8.605424 40 1 0 1.475410 5.924249 7.098179 41 1 0 1.961292 8.705438 2.430148 42 1 0 0.485452 10.953815 -0.909419 43 1 0 -1.558921 11.555860 0.432553 44 1 0 -0.946218 11.045167 4.900705 45 1 0 -0.210285 10.061441 6.177618 46 1 0 -0.494593 6.482327 3.614656 47 1 0 -2.270374 6.502886 3.599937 48 1 0 -1.365046 7.426656 2.389960 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.904181 0.000000 3 F 8.727971 5.419683 0.000000 4 O 4.649184 4.244125 4.789947 0.000000 5 N 5.471838 3.865978 5.515415 2.843527 0.000000 6 N 5.993550 5.175435 6.092480 3.092460 1.352356 7 N 7.660580 5.274593 5.430585 4.464332 2.190560 8 N 2.553184 5.243548 7.421345 2.764460 4.375518 9 N 9.348861 12.642910 13.126234 8.980340 10.105138 10 C 7.268906 5.814111 5.997032 4.048246 2.083778 11 C 6.607208 3.970120 5.092112 3.780085 1.344178 12 C 4.096424 3.020904 5.802498 2.419221 1.447659 13 C 4.035575 2.884007 4.879465 1.404470 2.488590 14 C 2.848914 2.997883 5.891246 2.441316 3.846275 15 C 3.717711 3.808993 5.631732 2.953873 5.045646 16 C 1.733262 4.215159 7.178943 2.944318 4.279959 17 C 1.718012 6.318573 9.539299 4.985343 5.939772 18 C 2.539611 6.326702 8.790611 4.078004 5.342966 19 C 8.191613 11.531795 12.233173 7.951340 9.113997 20 C 3.986077 7.607036 9.482285 4.744747 6.035542 21 C 4.704314 8.679822 10.820080 6.054522 7.004654 22 C 6.078627 9.902059 11.610757 6.935350 7.903124 23 C 6.760625 10.171878 11.196054 6.737145 7.951051 24 C 6.292516 9.279612 9.909395 5.591316 7.112084 25 C 4.975495 7.966982 8.981361 4.462891 6.105764 26 C 5.265208 2.373886 3.622780 2.358822 2.976251 27 C 6.429386 3.622425 2.346917 2.646312 3.596888 28 C 7.599747 4.074808 1.344884 4.030573 4.596175 29 C 7.843547 3.614757 2.351563 4.944228 5.069032 30 C 6.923816 2.342254 3.608204 4.795880 4.647157 31 C 5.599945 1.354619 4.065348 3.685065 3.638031 32 H 8.069471 6.888924 6.622768 4.774535 3.125372 33 H 6.765487 3.343965 4.897338 4.260254 2.133177 34 H 4.127036 4.781726 5.735802 0.974269 3.238786 35 H 2.848854 2.275503 6.230778 3.357461 4.114800 36 H 2.453899 7.229339 10.618159 6.047889 6.865034 37 H 4.432349 8.683919 11.343104 6.555846 7.251088 38 H 6.777333 10.756386 12.649860 7.952176 8.740819 39 H 7.114985 9.724774 9.754064 5.780351 7.444132 40 H 4.914957 7.361376 7.989451 3.627635 5.630113 41 H 6.571668 4.511206 2.587084 2.247756 3.718899 42 H 8.877720 4.500890 2.596524 5.987654 6.030923 43 H 7.363161 2.555096 4.506531 5.765299 5.380613 44 H 4.130820 2.333228 6.146436 3.360555 2.075369 45 H 3.541959 3.867924 6.737304 2.709398 2.045882 46 H 4.208340 4.652234 5.517057 2.615970 5.170078 47 H 3.467273 4.384615 6.609524 3.938440 5.954732 48 H 4.613221 3.474710 4.914448 3.348171 5.237587 6 7 8 9 10 6 N 0.000000 7 N 2.261260 0.000000 8 N 4.473249 6.432002 0.000000 9 N 9.129056 11.227551 7.624295 0.000000 10 C 1.320054 1.359440 5.759660 9.917617 0.000000 11 C 2.203399 1.321514 5.649944 11.283850 2.088243 12 C 2.438240 3.602032 3.345519 9.962245 3.475030 13 C 3.300556 4.376017 2.955633 9.967358 4.273120 14 C 4.630521 5.868214 2.474326 10.036615 5.726812 15 C 5.748330 6.878714 3.182312 10.375263 6.761188 16 C 4.757072 6.436830 1.302952 8.885042 6.015947 17 C 6.083836 8.071683 2.305143 7.760270 7.401917 18 C 5.280960 7.384795 1.379648 6.862052 6.588029 19 C 8.206825 10.361210 6.482049 1.159859 9.080478 20 C 5.645636 7.873092 2.463315 5.387461 6.876496 21 C 6.530652 8.781678 3.726329 4.831207 7.723591 22 C 7.238033 9.493478 4.871029 3.508701 8.325259 23 C 7.162049 9.377542 5.079531 2.595296 8.154909 24 C 6.362482 8.529641 4.247540 3.509269 7.353077 25 C 5.553232 7.738452 2.868479 4.832025 6.673481 26 C 3.993134 4.275910 4.420624 11.308276 4.589779 27 C 4.333164 4.331925 5.187481 11.482003 4.665150 28 C 5.394936 4.861529 6.538542 12.796500 5.476034 29 C 6.088775 5.318951 7.208881 13.881528 6.153491 30 C 5.852643 5.269523 6.681958 13.747359 6.096299 31 C 4.873302 4.766612 5.351280 12.526010 5.363147 32 H 2.099296 2.151366 6.393657 9.637873 1.080837 33 H 3.231558 2.148742 6.124007 12.220143 3.147829 34 H 3.266535 5.015781 1.926260 8.129252 4.389314 35 H 5.106431 6.101072 3.316519 10.930734 6.141690 36 H 6.955581 8.969509 3.347919 7.718637 8.262800 37 H 6.896076 9.101320 4.065800 5.634872 8.114199 38 H 8.056501 10.295728 5.827852 3.491316 9.113754 39 H 6.623550 8.677844 4.887657 3.492282 7.492081 40 H 5.165399 7.235894 2.525474 5.645542 6.256176 41 H 4.125960 4.411602 4.937715 10.681007 4.472390 42 H 7.024808 6.025707 8.283589 14.884019 6.961164 43 H 6.651700 5.946824 7.440752 14.657094 6.869745 44 H 3.262661 3.968825 4.036933 10.875120 4.124937 45 H 2.522419 4.196070 2.737430 9.113461 3.756045 46 H 5.645118 6.910046 3.002217 9.651595 6.643063 47 H 6.656267 7.875452 3.486575 10.576405 7.732281 48 H 6.074675 6.861043 4.184830 11.331539 6.938811 11 12 13 14 15 11 C 0.000000 12 C 2.522695 0.000000 13 C 3.346027 1.553554 0.000000 14 C 4.760564 2.549279 1.563837 0.000000 15 C 5.839147 3.921330 2.560268 1.535517 0.000000 16 C 5.443021 2.968039 2.521214 1.506480 2.487522 17 C 7.220730 4.774868 4.810217 3.917146 4.684000 18 C 6.668215 4.355224 4.256217 3.668889 4.359703 19 C 10.329865 8.891767 8.888879 8.909369 9.277192 20 C 7.372244 5.318677 5.261177 4.931394 5.495149 21 C 8.340790 6.338542 6.491847 6.137532 6.787145 22 C 9.211600 7.410112 7.553888 7.334003 7.902592 23 C 9.215088 7.603513 7.587613 7.528094 7.942614 24 C 8.348064 6.779816 6.569656 6.589191 6.879319 25 C 7.383926 5.594643 5.322117 5.229820 5.568220 26 C 3.218309 2.512411 1.526217 2.538099 3.003518 27 C 3.605730 3.567756 2.533153 3.629264 3.682335 28 C 4.237368 4.702527 3.806446 4.778967 4.684992 29 C 4.539626 5.064374 4.351023 5.133808 5.126160 30 C 4.232488 4.383410 3.849072 4.427625 4.658847 31 C 3.575543 3.107887 2.562996 3.125093 3.625054 32 H 3.131892 4.461678 5.200901 6.636370 7.615710 33 H 1.080477 2.854920 3.538887 4.813002 5.838185 34 H 4.374665 2.655278 1.924542 2.488087 3.075881 35 H 4.872811 2.750072 2.166480 1.092112 2.154498 36 H 8.144682 5.732864 5.869237 4.953818 5.683916 37 H 8.578911 6.487843 6.781076 6.303468 7.067097 38 H 10.039232 8.262401 8.510256 8.263385 8.882995 39 H 8.601679 7.243078 6.914379 7.064444 7.216398 40 H 6.851554 5.129214 4.619239 4.608384 4.789554 41 H 3.912751 3.807848 2.725411 3.871173 3.833175 42 H 5.363113 6.108952 5.433878 6.185461 6.094024 43 H 4.887311 5.066485 4.698357 5.102199 5.371876 44 H 2.733727 1.090368 2.190344 2.807929 4.226851 45 H 3.309045 1.090315 2.180518 2.761894 4.198656 46 H 6.023371 4.220512 2.781780 2.169511 1.092032 47 H 6.795329 4.715394 3.510905 2.171532 1.092348 48 H 5.800453 4.242382 2.824854 2.173981 1.092277 16 17 18 19 20 16 C 0.000000 17 C 2.431310 0.000000 18 C 2.226558 1.365993 0.000000 19 C 7.734898 6.613665 5.702197 0.000000 20 C 3.596572 2.537511 1.474677 4.227602 0.000000 21 C 4.716935 3.034777 2.503547 3.719586 1.400249 22 C 5.972916 4.411631 3.775462 2.453550 2.420879 23 C 6.316443 5.202719 4.266767 1.435438 2.792164 24 C 5.538481 4.939347 3.764798 2.453797 2.421010 25 C 4.155868 3.756632 2.486851 3.720114 1.399861 26 C 3.866641 6.243135 5.748603 10.258993 6.749662 27 C 4.882220 7.240943 6.555057 10.498572 7.364213 28 C 6.137894 8.534805 7.909094 11.834433 8.745734 29 C 6.585739 8.991413 8.551399 12.879934 9.539370 30 C 5.874184 8.214112 7.955369 12.694232 9.079983 31 C 4.527782 6.848288 6.598243 11.451475 7.747380 32 H 6.812077 8.021264 7.118957 8.895995 7.198849 33 H 5.697763 7.609073 7.193415 11.234957 8.049735 34 H 2.453050 4.195351 3.175586 7.072118 3.772414 35 H 2.120050 4.267305 4.329117 9.790063 5.699089 36 H 3.489712 1.079779 2.208777 6.611397 2.940064 37 H 4.822890 2.753568 2.729224 4.584744 2.161136 38 H 6.859520 5.077133 4.648615 2.675366 3.403675 39 H 6.179925 5.875685 4.633380 2.675760 3.403980 40 H 3.778652 4.023018 2.686505 4.593608 2.150935 41 H 4.904141 7.143550 6.283613 9.740673 6.905709 42 H 7.650929 10.059222 9.629242 13.898594 10.611271 43 H 6.517777 8.773172 8.654884 13.585969 9.854572 44 H 3.356351 5.095703 4.951274 9.788017 6.059520 45 H 2.579442 3.930830 3.509007 8.030014 4.423357 46 H 2.771820 4.805837 4.202448 8.590597 5.102923 47 H 2.697433 4.501073 4.416733 9.468519 5.611715 48 H 3.440357 5.716489 5.412521 10.249754 6.538527 21 22 23 24 25 21 C 0.000000 22 C 1.385601 0.000000 23 C 2.407635 1.399689 0.000000 24 C 2.789238 2.426707 1.399143 0.000000 25 C 2.414395 2.789160 2.407571 1.386120 0.000000 26 C 8.005947 9.042535 8.998222 7.904936 6.702744 27 C 8.679039 9.581328 9.337890 8.132106 7.056916 28 C 10.062238 10.964633 10.698415 9.472486 8.421707 29 C 10.818411 11.820493 11.681148 10.510683 9.378406 30 C 10.293839 11.396462 11.419706 10.343343 9.121443 31 C 8.937341 10.064399 10.147819 9.122087 7.867785 32 H 7.957087 8.390713 8.114961 7.366098 6.877815 33 H 9.046872 10.005230 10.067585 9.182848 8.135402 34 H 5.091801 5.978454 5.818414 4.709334 3.526947 35 H 6.793380 8.061472 8.385727 7.534696 6.162448 36 H 2.942634 4.261980 5.272400 5.281501 4.281303 37 H 1.084398 2.133402 3.385691 3.873400 3.401978 38 H 2.146850 1.083862 2.157579 3.408483 3.872997 39 H 3.873211 3.408592 2.157019 1.083981 2.147638 40 H 3.395687 3.872712 3.390752 2.142443 1.083569 41 H 8.239222 9.026583 8.651209 7.392681 6.419330 42 H 11.896414 12.887351 12.720001 11.529891 10.419540 43 H 11.021427 12.176223 12.282823 11.252798 9.998159 44 H 6.996838 8.149187 8.469549 7.717637 6.493472 45 H 5.341675 6.429137 6.724701 6.024332 4.851577 46 H 6.461661 7.448816 7.319200 6.159535 4.928049 47 H 6.817041 7.974620 8.117515 7.145033 5.828662 48 H 7.844147 8.946293 8.938141 7.824752 6.542666 26 27 28 29 30 26 C 0.000000 27 C 1.393748 0.000000 28 C 2.405792 1.385308 0.000000 29 C 2.825208 2.428901 1.384949 0.000000 30 C 2.443018 2.785968 2.380735 1.390395 0.000000 31 C 1.394882 2.378962 2.720502 2.394065 1.384310 32 H 5.559912 5.492935 6.270457 7.037879 7.091308 33 H 3.049746 3.543399 3.918195 3.899759 3.445988 34 H 3.196774 3.609145 4.993487 5.876985 5.634940 35 H 2.758445 4.040148 4.998684 5.055735 4.099502 36 H 7.296783 8.316135 9.604963 10.031204 9.209423 37 H 8.304607 9.118408 10.487227 11.129022 10.480120 38 H 10.013856 10.597462 11.981646 12.807376 12.337626 39 H 8.132008 8.174744 9.462075 10.593075 10.567357 40 H 5.898329 6.137708 7.480768 8.486363 8.320419 41 H 2.146034 1.081635 2.145996 3.402901 3.867496 42 H 3.908187 3.404874 2.147691 1.083161 2.162226 43 H 3.410123 3.868862 3.377271 2.162207 1.083386 44 H 2.752628 3.992856 4.928407 4.987662 4.058991 45 H 3.461356 4.469143 5.690062 6.121636 5.430967 46 H 3.332394 3.678427 4.770668 5.476114 5.248279 47 H 4.010177 4.743007 5.666733 5.989936 5.425495 48 H 2.668751 3.205887 3.956673 4.270912 3.875581 31 32 33 34 35 31 C 0.000000 32 H 6.400014 0.000000 33 H 2.983909 4.162712 0.000000 34 H 4.434779 5.025136 4.939674 0.000000 35 H 2.823859 7.125636 4.718025 3.490941 0.000000 36 H 7.845946 8.835331 8.537900 5.235579 5.212378 37 H 9.101462 8.414838 9.218515 5.622276 6.806272 38 H 10.990925 9.137180 10.836961 6.999173 8.928242 39 H 9.422570 7.413984 9.463031 4.995963 8.072192 40 H 7.124773 6.524881 7.563197 2.752410 5.623860 41 H 3.367020 5.154824 4.126349 3.169554 4.522638 42 H 3.386795 7.796329 4.661758 6.930399 6.063021 43 H 2.135601 7.883871 3.961871 6.556511 4.572201 44 H 2.821633 5.160996 2.696260 3.633668 2.562676 45 H 4.113838 4.605329 3.796732 2.539842 3.070292 46 H 4.258935 7.389778 6.180095 2.647909 3.061401 47 H 4.432663 8.586446 6.758216 3.889092 2.512492 48 H 3.076734 7.833377 5.640743 3.742920 2.474023 36 37 38 39 40 36 H 0.000000 37 H 2.336606 0.000000 38 H 4.726905 2.457386 0.000000 39 H 6.291862 4.957340 4.303470 0.000000 40 H 4.747485 4.298099 4.956556 2.472112 0.000000 41 H 8.219286 8.790098 10.065029 7.332830 5.455420 42 H 11.095130 12.212092 13.878740 11.571517 9.507795 43 H 9.719436 11.124012 13.085619 11.529206 9.238656 44 H 5.985793 7.000202 8.945378 8.242338 6.075933 45 H 4.836346 5.447343 7.241142 6.598897 4.561288 46 H 5.816699 6.899147 8.475758 6.380788 4.040704 47 H 5.393044 7.007453 8.908444 7.556046 5.157849 48 H 6.714308 8.125853 9.936794 8.085789 5.700240 41 42 43 44 45 41 H 0.000000 42 H 4.287891 0.000000 43 H 4.950474 2.518493 0.000000 44 H 4.475667 5.984610 4.538788 0.000000 45 H 4.538505 7.176802 6.087519 1.771954 0.000000 46 H 3.518047 6.435989 6.082707 4.762079 4.411311 47 H 4.911888 6.909388 6.005917 4.906903 4.853011 48 H 3.563905 5.172146 4.573768 4.424124 4.756250 46 47 48 46 H 0.000000 47 H 1.775962 0.000000 48 H 1.774635 1.771162 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2319121 0.0729733 0.0655470 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.4774783735 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4350221168 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-13308.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= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 7.33D-15 for 3645. Iteration 1 A*A^-1 deviation from orthogonality is 2.47D-15 for 1282 226. Iteration 1 A^-1*A deviation from unit magnitude is 7.33D-15 for 3645. Iteration 1 A^-1*A deviation from orthogonality is 2.55D-15 for 2847 2398. Error on total polarization charges = 0.01037 SCF Done: E(RwB97XD) = -1794.99735037 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 -0.000000146 0.000001812 0.000001092 2 9 0.000000448 0.000001923 0.000001293 3 9 -0.000001479 -0.000000600 -0.000000819 4 8 -0.000000509 -0.000000657 0.000000084 5 7 0.000000803 -0.000000246 0.000000213 6 7 0.000002299 -0.000001175 -0.000000555 7 7 0.000002126 -0.000001323 -0.000000219 8 7 -0.000000574 0.000000450 0.000000024 9 7 -0.000000376 -0.000002967 -0.000002398 10 6 0.000002211 -0.000001747 -0.000000501 11 6 0.000002223 -0.000000528 0.000000153 12 6 0.000001075 -0.000000094 -0.000000034 13 6 -0.000000634 0.000000747 0.000000537 14 6 -0.000000701 0.000001059 0.000000607 15 6 -0.000001679 0.000001314 0.000000556 16 6 0.000000412 0.000001488 0.000000659 17 6 0.000000112 0.000001367 0.000000831 18 6 -0.000000065 0.000000380 0.000000294 19 6 0.000000286 -0.000002536 -0.000001014 20 6 -0.000000045 -0.000000389 -0.000000021 21 6 0.000000567 -0.000000450 -0.000000214 22 6 0.000000681 -0.000001127 -0.000000798 23 6 -0.000000229 -0.000001801 -0.000001191 24 6 -0.000000747 -0.000001733 -0.000001081 25 6 -0.000000422 -0.000000969 -0.000000773 26 6 -0.000000325 0.000000552 0.000000356 27 6 -0.000000674 -0.000000048 -0.000000386 28 6 -0.000001295 0.000000029 0.000000086 29 6 -0.000000714 0.000000880 0.000000287 30 6 -0.000000285 0.000001245 0.000000608 31 6 -0.000000160 0.000001134 0.000000937 32 1 0.000002196 -0.000002384 -0.000001065 33 1 0.000001705 0.000000004 0.000000350 34 1 -0.000000083 -0.000000181 -0.000000765 35 1 -0.000000242 0.000001825 0.000001073 36 1 0.000000480 0.000001437 0.000001010 37 1 0.000000868 0.000000182 0.000000272 38 1 0.000000877 -0.000001191 -0.000000508 39 1 -0.000001006 -0.000002252 -0.000001593 40 1 -0.000001036 -0.000000922 -0.000000827 41 1 -0.000001144 -0.000000530 -0.000000648 42 1 -0.000001004 0.000000727 0.000000303 43 1 -0.000000132 0.000001878 0.000001164 44 1 0.000001097 0.000001047 0.000000871 45 1 0.000001307 0.000000161 0.000000421 46 1 -0.000002062 0.000000854 0.000000035 47 1 -0.000002083 0.000001837 0.000000762 48 1 -0.000001921 0.000001520 0.000000532 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002967 RMS 0.000001095 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000000541 RMS 0.000000133 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 43 42 45 44 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 DE= 1.51D-10 DEPred=-4.46D-12 R=-3.38D+01 Trust test=-3.38D+01 RLast= 2.93D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 -1 0 0 -1 -1 -1 -1 0 ITU= 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 1 -1 0 0 0 0 ITU= 0 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 0 -1 0 0 0 ITU= -1 0 0 0 -1 0 0 0 0 0 0 -1 0 1 -1 1 1 1 0 -1 ITU= 0 0 Eigenvalues --- 0.00000 0.00228 0.00240 0.00527 0.00614 Eigenvalues --- 0.00865 0.01246 0.01333 0.01406 0.01652 Eigenvalues --- 0.01715 0.01850 0.01923 0.01987 0.02045 Eigenvalues --- 0.02096 0.02112 0.02149 0.02167 0.02196 Eigenvalues --- 0.02211 0.02216 0.02238 0.02247 0.02263 Eigenvalues --- 0.02310 0.02411 0.02568 0.02584 0.02648 Eigenvalues --- 0.02911 0.03303 0.04098 0.04322 0.04569 Eigenvalues --- 0.05007 0.05187 0.05418 0.05474 0.05588 Eigenvalues --- 0.05615 0.06052 0.06674 0.06811 0.07893 Eigenvalues --- 0.08559 0.09153 0.09585 0.09875 0.11883 Eigenvalues --- 0.12544 0.13905 0.14018 0.14434 0.15394 Eigenvalues --- 0.15541 0.15699 0.15850 0.15944 0.15977 Eigenvalues --- 0.15998 0.16025 0.16103 0.16386 0.16835 Eigenvalues --- 0.18693 0.19545 0.19755 0.21175 0.21752 Eigenvalues --- 0.21914 0.22289 0.22389 0.22869 0.23419 Eigenvalues --- 0.23758 0.24213 0.24554 0.24871 0.25043 Eigenvalues --- 0.25268 0.25401 0.25746 0.26057 0.27917 Eigenvalues --- 0.28731 0.29296 0.29829 0.30573 0.30640 Eigenvalues --- 0.31823 0.32833 0.33527 0.33785 0.34342 Eigenvalues --- 0.34497 0.34732 0.34745 0.34902 0.35345 Eigenvalues --- 0.35477 0.35517 0.35567 0.35588 0.35653 Eigenvalues --- 0.35808 0.35900 0.36244 0.36372 0.36918 Eigenvalues --- 0.38476 0.39210 0.40755 0.41062 0.42262 Eigenvalues --- 0.43121 0.43338 0.43627 0.44417 0.45680 Eigenvalues --- 0.45799 0.46110 0.46993 0.47201 0.47709 Eigenvalues --- 0.48460 0.48770 0.49295 0.49998 0.51930 Eigenvalues --- 0.52545 0.53210 0.53901 0.55613 0.58929 Eigenvalues --- 0.62208 0.63876 1.27720 Eigenvalue 1 is 1.13D-08 Eigenvector: D5 D7 D6 D34 D35 1 -0.27681 -0.25887 -0.24632 -0.22259 -0.21920 D37 D38 D31 D32 D33 1 -0.20818 -0.20479 -0.20394 -0.20056 -0.18760 En-DIIS/RFO-DIIS IScMMF= 0 using points: 82 81 80 79 78 RFO step: Lambda=-9.35273899D-12. DidBck=T Rises=F RFO-DIIS coefs: 0.03468 0.17501 0.43751 0.12030 0.23251 Iteration 1 RMS(Cart)= 0.00000925 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27539 0.00000 0.00000 0.00000 0.00000 3.27539 R2 3.24657 0.00000 0.00000 0.00000 0.00000 3.24657 R3 2.55986 0.00000 0.00000 0.00000 0.00000 2.55986 R4 2.54146 0.00000 0.00000 0.00000 0.00000 2.54146 R5 2.65406 0.00000 0.00000 0.00000 0.00000 2.65406 R6 1.84110 0.00000 0.00000 0.00000 0.00000 1.84110 R7 2.55558 0.00000 0.00000 0.00000 0.00000 2.55558 R8 2.54013 0.00000 0.00000 0.00000 0.00000 2.54013 R9 2.73568 0.00000 0.00000 0.00000 0.00000 2.73568 R10 2.49454 0.00000 0.00000 0.00000 0.00000 2.49454 R11 2.56897 0.00000 0.00000 0.00000 0.00000 2.56897 R12 2.49730 0.00000 0.00000 0.00000 0.00000 2.49730 R13 2.46222 0.00000 0.00000 0.00000 0.00000 2.46222 R14 2.60716 0.00000 0.00000 0.00000 0.00000 2.60716 R15 2.19182 0.00000 0.00000 0.00000 0.00000 2.19181 R16 2.04249 0.00000 0.00000 0.00000 0.00000 2.04249 R17 2.04181 0.00000 0.00000 0.00000 0.00000 2.04181 R18 2.93579 0.00000 0.00000 0.00000 0.00000 2.93579 R19 2.06050 0.00000 0.00000 0.00000 0.00000 2.06050 R20 2.06040 0.00000 0.00000 0.00000 0.00000 2.06040 R21 2.95522 0.00000 0.00000 0.00000 0.00000 2.95522 R22 2.88413 0.00000 0.00000 0.00000 0.00000 2.88413 R23 2.90171 0.00000 0.00000 0.00000 0.00000 2.90171 R24 2.84684 0.00000 0.00000 0.00000 0.00000 2.84683 R25 2.06379 0.00000 0.00000 0.00000 0.00000 2.06379 R26 2.06364 0.00000 0.00000 0.00000 0.00000 2.06364 R27 2.06424 0.00000 0.00000 0.00000 0.00000 2.06424 R28 2.06410 0.00000 0.00000 0.00000 0.00000 2.06410 R29 2.58135 0.00000 0.00000 0.00000 0.00000 2.58135 R30 2.04049 0.00000 0.00000 0.00000 0.00000 2.04049 R31 2.78674 0.00000 0.00000 0.00000 0.00000 2.78674 R32 2.71258 0.00000 0.00000 0.00000 0.00000 2.71258 R33 2.64609 0.00000 0.00000 0.00000 0.00000 2.64609 R34 2.64535 0.00000 0.00000 0.00000 0.00000 2.64535 R35 2.61841 0.00000 0.00000 0.00000 0.00000 2.61841 R36 2.04922 0.00000 0.00000 0.00000 0.00000 2.04922 R37 2.64503 0.00000 0.00000 0.00000 0.00000 2.64503 R38 2.04820 0.00000 0.00000 0.00000 0.00000 2.04820 R39 2.64400 0.00000 0.00000 0.00000 0.00000 2.64400 R40 2.61939 0.00000 0.00000 0.00000 0.00000 2.61939 R41 2.04843 0.00000 0.00000 0.00000 0.00000 2.04843 R42 2.04765 0.00000 0.00000 0.00000 0.00000 2.04765 R43 2.63380 0.00000 0.00000 0.00000 0.00000 2.63380 R44 2.63595 0.00000 0.00000 0.00000 0.00000 2.63595 R45 2.61785 0.00000 0.00000 0.00000 0.00000 2.61785 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61717 0.00000 0.00000 0.00000 0.00000 2.61717 R48 2.62747 0.00000 0.00000 0.00000 0.00000 2.62746 R49 2.04688 0.00000 0.00000 0.00000 0.00000 2.04688 R50 2.61597 0.00000 0.00000 0.00000 0.00000 2.61597 R51 2.04730 0.00000 0.00000 0.00000 0.00000 2.04730 A1 1.56333 0.00000 0.00000 0.00000 0.00000 1.56333 A2 1.86063 0.00000 0.00000 0.00000 0.00000 1.86064 A3 1.91280 0.00000 0.00000 0.00000 0.00000 1.91280 A4 2.11298 0.00000 0.00000 0.00000 0.00000 2.11298 A5 2.25553 0.00000 0.00000 0.00000 0.00000 2.25553 A6 1.78837 0.00000 0.00000 0.00000 0.00000 1.78838 A7 1.78572 0.00000 0.00000 0.00000 0.00000 1.78572 A8 1.95767 0.00000 0.00000 0.00000 0.00000 1.95767 A9 2.00894 0.00000 0.00000 0.00000 0.00000 2.00894 A10 2.12277 0.00000 0.00000 0.00000 0.00000 2.12277 A11 2.15146 0.00000 0.00000 0.00000 0.00000 2.15146 A12 1.92894 0.00000 0.00000 0.00000 0.00000 1.92894 A13 2.14437 0.00000 0.00000 0.00000 0.00000 2.14437 A14 2.20985 0.00000 0.00000 0.00000 0.00000 2.20985 A15 1.95449 0.00000 0.00000 0.00000 0.00000 1.95449 A16 1.90065 0.00000 0.00000 0.00000 0.00000 1.90065 A17 1.86028 0.00000 0.00000 0.00000 0.00000 1.86028 A18 1.93133 0.00000 0.00000 0.00000 0.00000 1.93133 A19 1.91788 0.00000 0.00000 0.00000 0.00000 1.91787 A20 1.89709 0.00000 0.00000 0.00000 0.00000 1.89709 A21 1.91354 0.00000 0.00000 0.00000 0.00000 1.91354 A22 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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 0.000009 0.000004 NO Predicted change in Energy=-1.688222D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992904 7.927688 6.677242 2 9 0 -2.007022 10.812341 2.835658 3 9 0 2.412027 9.469451 -0.000117 4 8 0 1.072984 8.393430 4.471207 5 7 0 1.117254 11.169693 5.084439 6 7 0 2.151767 10.906540 5.914742 7 7 0 2.699660 12.550846 4.462375 8 7 0 -0.511388 7.358183 6.486225 9 7 0 3.789807 4.281903 11.978591 10 6 0 3.071515 11.759314 5.503181 11 6 0 1.464073 12.145310 4.227290 12 6 0 -0.104886 10.396139 5.145311 13 6 0 -0.064484 9.169022 4.193429 14 6 0 -1.365200 8.319445 4.372159 15 6 0 -1.373766 7.104243 3.433531 16 6 0 -1.499386 7.859307 5.800357 17 6 0 -2.209266 7.235657 8.040535 18 6 0 -0.890950 7.007099 7.765327 19 6 0 2.997861 4.744253 11.268432 20 6 0 0.109683 6.428974 8.681394 21 6 0 -0.108391 6.398459 10.064220 22 6 0 0.832832 5.843619 10.916359 23 6 0 2.017518 5.316177 10.389619 24 6 0 2.251282 5.348921 9.010532 25 6 0 1.300597 5.902589 8.167336 26 6 0 0.062455 9.652386 2.751352 27 6 0 1.187978 9.325461 1.997129 28 6 0 1.313252 9.799686 0.701561 29 6 0 0.352933 10.600275 0.105803 30 6 0 -0.775605 10.932585 0.846862 31 6 0 -0.899270 10.457749 2.141294 32 1 0 4.042592 11.816639 5.974277 33 1 0 0.794606 12.524711 3.468806 34 1 0 0.904680 7.946527 5.320412 35 1 0 -2.219799 8.957037 4.135844 36 1 0 -2.757783 7.022040 8.945753 37 1 0 -1.011564 6.825586 10.485836 38 1 0 0.658250 5.825468 11.985914 39 1 0 3.169998 4.940423 8.605431 40 1 0 1.475413 5.924254 7.098181 41 1 0 1.961290 8.705440 2.430135 42 1 0 0.485434 10.953812 -0.909427 43 1 0 -1.558933 11.555860 0.432554 44 1 0 -0.946213 11.045168 4.900702 45 1 0 -0.210286 10.061436 6.177614 46 1 0 -0.494590 6.482327 3.614654 47 1 0 -2.270371 6.502885 3.599939 48 1 0 -1.365047 7.426654 2.389959 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.904177 0.000000 3 F 8.727969 5.419683 0.000000 4 O 4.649188 4.244123 4.789948 0.000000 5 N 5.471839 3.865982 5.515430 2.843527 0.000000 6 N 5.993547 5.175438 6.092497 3.092457 1.352357 7 N 7.660581 5.274605 5.430614 4.464332 2.190560 8 N 2.553184 5.243545 7.421350 2.764465 4.375510 9 N 9.348862 12.642905 13.126248 8.980345 10.105124 10 C 7.268903 5.814118 5.997057 4.048243 2.083778 11 C 6.607212 3.970132 5.092132 3.780085 1.344178 12 C 4.096427 3.020901 5.802502 2.419222 1.447659 13 C 4.035577 2.884006 4.879466 1.404470 2.488592 14 C 2.848912 2.997883 5.891244 2.441316 3.846275 15 C 3.717705 3.808997 5.631729 2.953872 5.045647 16 C 1.733262 4.215156 7.178943 2.944319 4.279954 17 C 1.718012 6.318569 9.539302 4.985349 5.939771 18 C 2.539611 6.326699 8.790618 4.078011 5.342961 19 C 8.191615 11.531791 12.233189 7.951347 9.113986 20 C 3.986078 7.607034 9.482295 4.744756 6.035536 21 C 4.704315 8.679819 10.820091 6.054531 7.004648 22 C 6.078628 9.902055 11.610770 6.935358 7.903117 23 C 6.760626 10.171876 11.196068 6.737153 7.951042 24 C 6.292517 9.279611 9.909410 5.591323 7.112075 25 C 4.975496 7.966981 8.981374 4.462899 6.105756 26 C 5.265208 2.373886 3.622780 2.358822 2.976258 27 C 6.429386 3.622426 2.346917 2.646312 3.596898 28 C 7.599744 4.074808 1.344884 4.030572 4.596188 29 C 7.843542 3.614757 2.351563 4.944228 5.069047 30 C 6.923810 2.342254 3.608203 4.795880 4.647170 31 C 5.599941 1.354619 4.065349 3.685064 3.638040 32 H 8.069467 6.888931 6.622795 4.774531 3.125372 33 H 6.765494 3.343981 4.897356 4.260256 2.133177 34 H 4.127046 4.781726 5.735802 0.974268 3.238776 35 H 2.848851 2.275502 6.230775 3.357461 4.114803 36 H 2.453900 7.229335 10.618161 6.047896 6.865034 37 H 4.432351 8.683915 11.343113 6.555855 7.251085 38 H 6.777334 10.756382 12.649874 7.952186 8.740812 39 H 7.114986 9.724774 9.754080 5.780357 7.444122 40 H 4.914956 7.361376 7.989463 3.627640 5.630104 41 H 6.571670 4.511206 2.587084 2.247757 3.718906 42 H 8.877714 4.500890 2.596523 5.987654 6.030939 43 H 7.363154 2.555096 4.506531 5.765299 5.380626 44 H 4.130826 2.333223 6.146437 3.360555 2.075370 45 H 3.541959 3.867918 6.737310 2.709400 2.045881 46 H 4.208335 4.652236 5.517055 2.615967 5.170078 47 H 3.467263 4.384620 6.609521 3.938438 5.954733 48 H 4.613215 3.474716 4.914444 3.348170 5.237593 6 7 8 9 10 6 N 0.000000 7 N 2.261260 0.000000 8 N 4.473234 6.431994 0.000000 9 N 9.129034 11.227526 7.624294 0.000000 10 C 1.320054 1.359440 5.759646 9.917588 0.000000 11 C 2.203399 1.321513 5.649940 11.283832 2.088243 12 C 2.438240 3.602033 3.345515 9.962240 3.475031 13 C 3.300555 4.376021 2.955634 9.967359 4.273120 14 C 4.630516 5.868218 2.474327 10.036615 5.726810 15 C 5.748326 6.878721 3.182313 10.375265 6.761188 16 C 4.757062 6.436826 1.302951 8.885041 6.015938 17 C 6.083830 8.071680 2.305143 7.760272 7.401911 18 C 5.280950 7.384788 1.379649 6.862053 6.588018 19 C 8.206806 10.361189 6.482049 1.159858 9.080453 20 C 5.645624 7.873082 2.463316 5.387461 6.876482 21 C 6.530641 8.781667 3.726329 4.831208 7.723577 22 C 7.238020 9.493464 4.871029 3.508702 8.325242 23 C 7.162032 9.377525 5.079531 2.595296 8.154888 24 C 6.362464 8.529625 4.247541 3.509268 7.353056 25 C 5.553215 7.738439 2.868480 4.832024 6.673463 26 C 3.993139 4.275923 4.420626 11.308279 4.589787 27 C 4.333174 4.331942 5.187486 11.482011 4.665164 28 C 5.394950 4.861556 6.538546 12.796509 5.476056 29 C 6.088791 5.318982 7.208883 13.881535 6.153515 30 C 5.852657 5.269551 6.681959 13.747361 6.096320 31 C 4.873310 4.766631 5.351279 12.526010 5.363161 32 H 2.099296 2.151366 6.393641 9.637839 1.080837 33 H 3.231558 2.148742 6.124006 12.220129 3.147829 34 H 3.266517 5.015768 1.926270 8.129254 4.389297 35 H 5.106430 6.101079 3.316519 10.930733 6.141691 36 H 6.955577 8.969507 3.347919 7.718639 8.262795 37 H 6.896068 9.101311 4.065800 5.634873 8.114189 38 H 8.056490 10.295713 5.827851 3.491317 9.113738 39 H 6.623531 8.677826 4.887657 3.492280 7.492058 40 H 5.165381 7.235882 2.525474 5.645541 6.256157 41 H 4.125968 4.411613 4.937722 10.681018 4.472400 42 H 7.024826 6.025742 8.283591 14.884027 6.961192 43 H 6.651714 5.946853 7.440751 14.657095 6.869767 44 H 3.262664 3.968827 4.036932 10.875116 4.124939 45 H 2.522419 4.196069 2.737422 9.113455 3.756044 46 H 5.645110 6.910049 3.002220 9.651599 6.643059 47 H 6.656261 7.875458 3.486575 10.576404 7.732279 48 H 6.074676 6.861056 4.184832 11.331542 6.938817 11 12 13 14 15 11 C 0.000000 12 C 2.522696 0.000000 13 C 3.346031 1.553554 0.000000 14 C 4.760569 2.549277 1.563837 0.000000 15 C 5.839156 3.921329 2.560268 1.535516 0.000000 16 C 5.443019 2.968035 2.521213 1.506480 2.487522 17 C 7.220730 4.774870 4.810220 3.917145 4.683996 18 C 6.668212 4.355224 4.256221 3.668890 4.359702 19 C 10.329851 8.891764 8.888881 8.909370 9.277195 20 C 7.372239 5.318676 5.261181 4.931396 5.495149 21 C 8.340784 6.338542 6.491851 6.137533 6.787145 22 C 9.211592 7.410112 7.553892 7.334004 7.902592 23 C 9.215077 7.603511 7.587616 7.528095 7.942615 24 C 8.348054 6.779813 6.569660 6.589192 6.879321 25 C 7.383918 5.594641 5.322121 5.229821 5.568221 26 C 3.218322 2.512411 1.526217 2.538099 3.003520 27 C 3.605745 3.567758 2.533154 3.629264 3.682335 28 C 4.237389 4.702529 3.806446 4.778965 4.684991 29 C 4.539650 5.064377 4.351023 5.133805 5.126159 30 C 4.232512 4.383412 3.849072 4.427622 4.658847 31 C 3.575561 3.107887 2.562995 3.125091 3.625056 32 H 3.131891 4.461678 5.200901 6.636366 7.615707 33 H 1.080477 2.854921 3.538893 4.813011 5.838198 34 H 4.374656 2.655275 1.924543 2.488093 3.075886 35 H 4.872819 2.750072 2.166480 1.092112 2.154499 36 H 8.144683 5.732867 5.869240 4.953818 5.683911 37 H 8.578907 6.487844 6.781080 6.303469 7.067096 38 H 10.039223 8.262401 8.510260 8.263385 8.882995 39 H 8.601668 7.243074 6.914382 7.064446 7.216401 40 H 6.851546 5.129211 4.619242 4.608386 4.789556 41 H 3.912760 3.807851 2.725413 3.871173 3.833175 42 H 5.363140 6.108955 5.433877 6.185458 6.094021 43 H 4.887335 5.066487 4.698356 5.102196 5.371876 44 H 2.733729 1.090368 2.190343 2.807930 4.226852 45 H 3.309044 1.090315 2.180517 2.761888 4.198650 46 H 6.023376 4.220510 2.781780 2.169511 1.092032 47 H 6.795337 4.715393 3.510905 2.171532 1.092349 48 H 5.800467 4.242383 2.824856 2.173981 1.092277 16 17 18 19 20 16 C 0.000000 17 C 2.431310 0.000000 18 C 2.226558 1.365993 0.000000 19 C 7.734898 6.613666 5.702198 0.000000 20 C 3.596572 2.537511 1.474677 4.227602 0.000000 21 C 4.716935 3.034778 2.503547 3.719586 1.400248 22 C 5.972916 4.411632 3.775462 2.453550 2.420879 23 C 6.316443 5.202720 4.266768 1.435438 2.792164 24 C 5.538481 4.939348 3.764799 2.453797 2.421010 25 C 4.155868 3.756633 2.486852 3.720114 1.399861 26 C 3.866641 6.243136 5.748606 10.258997 6.749667 27 C 4.882221 7.240947 6.555063 10.498581 7.364221 28 C 6.137892 8.534806 7.909098 11.834444 8.745742 29 C 6.585737 8.991412 8.551401 12.879943 9.539375 30 C 5.874181 8.214109 7.955369 12.694236 9.079985 31 C 4.527779 6.848286 6.598243 11.451477 7.747382 32 H 6.812066 8.021256 7.118944 8.895964 7.198832 33 H 5.697765 7.609077 7.193416 11.234947 8.049733 34 H 2.453057 4.195363 3.175598 7.072122 3.772424 35 H 2.120050 4.267303 4.329116 9.790063 5.699089 36 H 3.489713 1.079779 2.208777 6.611398 2.940064 37 H 4.822890 2.753570 2.729224 4.584745 2.161136 38 H 6.859520 5.077135 4.648616 2.675366 3.403675 39 H 6.179925 5.875686 4.633381 2.675760 3.403980 40 H 3.778652 4.023017 2.686505 4.593609 2.150935 41 H 4.904143 7.143556 6.283622 9.740686 6.905720 42 H 7.650926 10.059220 9.629244 13.898603 10.611277 43 H 6.517773 8.773168 8.654883 13.585971 9.854573 44 H 3.356351 5.095707 4.951276 9.788015 6.059521 45 H 2.579433 3.930829 3.509004 8.030010 4.423355 46 H 2.771820 4.805835 4.202449 8.590602 5.102925 47 H 2.697432 4.501065 4.416729 9.468519 5.611712 48 H 3.440356 5.716485 5.412521 10.249758 6.538528 21 22 23 24 25 21 C 0.000000 22 C 1.385601 0.000000 23 C 2.407635 1.399689 0.000000 24 C 2.789237 2.426706 1.399143 0.000000 25 C 2.414395 2.789160 2.407571 1.386120 0.000000 26 C 8.005952 9.042540 8.998228 7.904942 6.702750 27 C 8.679048 9.581337 9.337901 8.132116 7.056925 28 C 10.062246 10.964642 10.698425 9.472497 8.421717 29 C 10.818417 11.820499 11.681156 10.510692 9.378413 30 C 10.293841 11.396465 11.419710 10.343348 9.121448 31 C 8.937342 10.064400 10.147822 9.122091 7.867788 32 H 7.957070 8.390691 8.114935 7.366072 6.877793 33 H 9.046870 10.005224 10.067578 9.182843 8.135399 34 H 5.091811 5.978462 5.818420 4.709339 3.526954 35 H 6.793380 8.061471 8.385727 7.534697 6.162449 36 H 2.942635 4.261981 5.272401 5.281501 4.281303 37 H 1.084398 2.133402 3.385691 3.873400 3.401978 38 H 2.146850 1.083862 2.157578 3.408482 3.872996 39 H 3.873211 3.408591 2.157019 1.083981 2.147638 40 H 3.395687 3.872711 3.390752 2.142444 1.083569 41 H 8.239234 9.026596 8.651222 7.392694 6.419342 42 H 11.896420 12.887358 12.720010 11.529901 10.419548 43 H 11.021427 12.176224 12.282825 11.252801 9.998162 44 H 6.996840 8.149187 8.469548 7.717636 6.493472 45 H 5.341674 6.429135 6.724698 6.024328 4.851573 46 H 6.461663 7.448818 7.319204 6.159539 4.928053 47 H 6.817037 7.974617 8.117514 7.145033 5.828661 48 H 7.844148 8.946294 8.938144 7.824755 6.542669 26 27 28 29 30 26 C 0.000000 27 C 1.393749 0.000000 28 C 2.405792 1.385308 0.000000 29 C 2.825208 2.428902 1.384949 0.000000 30 C 2.443018 2.785968 2.380735 1.390394 0.000000 31 C 1.394882 2.378963 2.720502 2.394065 1.384310 32 H 5.559921 5.492949 6.270480 7.037905 7.091329 33 H 3.049760 3.543413 3.918214 3.899785 3.446015 34 H 3.196775 3.609145 4.993487 5.876985 5.634940 35 H 2.758444 4.040147 4.998681 5.055730 4.099498 36 H 7.296784 8.316138 9.604964 10.031203 9.209420 37 H 8.304611 9.118416 10.487234 11.129026 10.480121 38 H 10.013861 10.597471 11.981655 12.807382 12.337628 39 H 8.132014 8.174755 9.462087 10.593085 10.567363 40 H 5.898334 6.137717 7.480777 8.486371 8.320424 41 H 2.146034 1.081634 2.145995 3.402901 3.867496 42 H 3.908187 3.404874 2.147691 1.083161 2.162226 43 H 3.410123 3.868862 3.377271 2.162207 1.083386 44 H 2.752627 3.992856 4.928406 4.987661 4.058989 45 H 3.461355 4.469145 5.690065 6.121638 5.430967 46 H 3.332396 3.678428 4.770668 5.476114 5.248279 47 H 4.010179 4.743007 5.666732 5.989934 5.425495 48 H 2.668754 3.205888 3.956671 4.270912 3.875582 31 32 33 34 35 31 C 0.000000 32 H 6.400027 0.000000 33 H 2.983930 4.162711 0.000000 34 H 4.434779 5.025116 4.939669 0.000000 35 H 2.823856 7.125637 4.718037 3.490946 0.000000 36 H 7.845944 8.835324 8.537904 5.235591 5.212376 37 H 9.101462 8.414824 9.218514 5.622287 6.806271 38 H 10.990926 9.137160 10.836955 6.999181 8.928242 39 H 9.422574 7.413956 9.463024 4.995965 8.072193 40 H 7.124776 6.524858 7.563194 2.752415 5.623861 41 H 3.367020 5.154834 4.126357 3.169554 4.522638 42 H 3.386795 7.796360 4.661785 6.930399 6.063016 43 H 2.135602 7.883894 3.961899 6.556511 4.572197 44 H 2.821630 5.160998 2.696261 3.633667 2.562678 45 H 4.113836 4.605329 3.796732 2.539840 3.070288 46 H 4.258936 7.389771 6.180105 2.647914 3.061401 47 H 4.432665 8.586441 6.758230 3.889098 2.512492 48 H 3.076738 7.833381 5.640762 3.742925 2.474023 36 37 38 39 40 36 H 0.000000 37 H 2.336607 0.000000 38 H 4.726907 2.457386 0.000000 39 H 6.291862 4.957340 4.303470 0.000000 40 H 4.747484 4.298099 4.956556 2.472113 0.000000 41 H 8.219292 8.790110 10.065042 7.332844 5.455431 42 H 11.095128 12.212096 13.878747 11.571528 9.507803 43 H 9.719430 11.124010 13.085619 11.529211 9.238660 44 H 5.985799 7.000205 8.945379 8.242337 6.075932 45 H 4.836348 5.447343 7.241141 6.598892 4.561283 46 H 5.816696 6.899147 8.475760 6.380793 4.040708 47 H 5.393034 7.007447 8.908440 7.556047 5.157850 48 H 6.714303 8.125852 9.936795 8.085794 5.700244 41 42 43 44 45 41 H 0.000000 42 H 4.287891 0.000000 43 H 4.950474 2.518493 0.000000 44 H 4.475667 5.984610 4.538786 0.000000 45 H 4.538509 7.176804 6.087518 1.771955 0.000000 46 H 3.518048 6.435988 6.082707 4.762079 4.411305 47 H 4.911889 6.909385 6.005916 4.906905 4.853004 48 H 3.563906 5.172144 4.573769 4.424126 4.756247 46 47 48 46 H 0.000000 47 H 1.775962 0.000000 48 H 1.774634 1.771162 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2319120 0.0729733 0.0655470 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.4768760816 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4344198804 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-13308.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= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 5.22D-15 for 3636. Iteration 1 A*A^-1 deviation from orthogonality is 2.31D-15 for 3653 3513. Iteration 1 A^-1*A deviation from unit magnitude is 5.44D-15 for 3640. Iteration 1 A^-1*A deviation from orthogonality is 2.12D-15 for 3287 3002. Error on total polarization charges = 0.01037 SCF Done: E(RwB97XD) = -1794.99735037 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 -0.000000024 0.000002018 0.000001221 2 9 0.000000339 0.000001852 0.000001174 3 9 -0.000001469 -0.000000546 -0.000000697 4 8 -0.000000337 0.000000002 -0.000000676 5 7 0.000001372 -0.000000489 -0.000000162 6 7 0.000001604 -0.000001089 -0.000000450 7 7 0.000002253 -0.000001568 -0.000000437 8 7 -0.000000259 0.000000329 0.000000238 9 7 -0.000000028 -0.000003245 -0.000001907 10 6 0.000002394 -0.000001507 -0.000000466 11 6 0.000001541 -0.000000574 0.000000039 12 6 0.000001093 0.000000378 0.000000423 13 6 -0.000000243 0.000000360 0.000000333 14 6 -0.000000620 0.000001342 0.000000550 15 6 -0.000001770 0.000001241 0.000000423 16 6 -0.000000314 0.000000989 0.000000746 17 6 0.000000299 0.000001280 0.000000877 18 6 0.000000141 0.000000451 -0.000000026 19 6 -0.000000233 -0.000002288 -0.000001711 20 6 -0.000000011 -0.000000317 -0.000000289 21 6 0.000000427 -0.000000342 -0.000000158 22 6 0.000000503 -0.000001095 -0.000000420 23 6 0.000000012 -0.000001846 -0.000001075 24 6 -0.000000542 -0.000001780 -0.000001243 25 6 -0.000000669 -0.000000877 -0.000000784 26 6 -0.000000282 0.000000504 0.000000252 27 6 -0.000001068 -0.000000004 -0.000000057 28 6 -0.000001141 0.000000111 -0.000000326 29 6 -0.000000794 0.000000725 0.000000381 30 6 -0.000000419 0.000001316 0.000000881 31 6 0.000000047 0.000001290 0.000000648 32 1 0.000002301 -0.000002436 -0.000000962 33 1 0.000001787 -0.000000074 0.000000466 34 1 -0.000000567 -0.000000579 0.000000002 35 1 -0.000000137 0.000001762 0.000001098 36 1 0.000000382 0.000001462 0.000001065 37 1 0.000000933 0.000000146 0.000000279 38 1 0.000000876 -0.000001130 -0.000000541 39 1 -0.000001039 -0.000002243 -0.000001622 40 1 -0.000001013 -0.000000970 -0.000000769 41 1 -0.000001048 -0.000000655 -0.000000576 42 1 -0.000000957 0.000000811 0.000000265 43 1 -0.000000078 0.000001898 0.000001190 44 1 0.000001453 0.000000832 0.000001017 45 1 0.000001189 0.000000264 0.000000393 46 1 -0.000001994 0.000000783 0.000000059 47 1 -0.000001982 0.000001949 0.000000749 48 1 -0.000001908 0.000001558 0.000000583 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003245 RMS 0.000001084 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000000405 RMS 0.000000085 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 43 42 45 44 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 DE= 4.18D-11 DEPred=-1.69D-11 R=-2.48D+00 Trust test=-2.48D+00 RLast= 3.67D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 -1 0 0 -1 -1 -1 -1 ITU= 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 1 -1 0 0 0 ITU= 0 0 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 0 -1 0 0 ITU= 0 -1 0 0 0 -1 0 0 0 0 0 0 -1 0 1 -1 1 1 1 0 ITU= -1 0 0 Eigenvalues --- 0.00000 0.00241 0.00465 0.00486 0.00812 Eigenvalues --- 0.00917 0.01114 0.01239 0.01574 0.01642 Eigenvalues --- 0.01676 0.01830 0.01935 0.01968 0.02008 Eigenvalues --- 0.02058 0.02104 0.02154 0.02165 0.02200 Eigenvalues --- 0.02217 0.02224 0.02240 0.02251 0.02297 Eigenvalues --- 0.02323 0.02366 0.02535 0.02596 0.02843 Eigenvalues --- 0.02980 0.03718 0.04069 0.04271 0.04634 Eigenvalues --- 0.04796 0.05004 0.05402 0.05509 0.05648 Eigenvalues --- 0.05690 0.05995 0.06729 0.07056 0.08444 Eigenvalues --- 0.08810 0.09229 0.09281 0.11176 0.11257 Eigenvalues --- 0.12781 0.14123 0.14622 0.14792 0.15123 Eigenvalues --- 0.15666 0.15800 0.15847 0.15971 0.15979 Eigenvalues --- 0.15998 0.16040 0.16136 0.16607 0.17159 Eigenvalues --- 0.18696 0.20265 0.20743 0.21557 0.21907 Eigenvalues --- 0.22132 0.22408 0.22610 0.23273 0.23510 Eigenvalues --- 0.23917 0.24405 0.24753 0.24883 0.25080 Eigenvalues --- 0.25247 0.25496 0.26136 0.27341 0.27904 Eigenvalues --- 0.28760 0.29184 0.29954 0.30501 0.31321 Eigenvalues --- 0.31943 0.33831 0.34153 0.34240 0.34479 Eigenvalues --- 0.34666 0.34752 0.35026 0.35164 0.35476 Eigenvalues --- 0.35510 0.35537 0.35562 0.35582 0.35743 Eigenvalues --- 0.35904 0.35974 0.36592 0.36974 0.37639 Eigenvalues --- 0.38659 0.39649 0.40686 0.41404 0.42504 Eigenvalues --- 0.42938 0.43415 0.43711 0.45315 0.45421 Eigenvalues --- 0.45870 0.46109 0.47082 0.47415 0.48030 Eigenvalues --- 0.48342 0.48767 0.49495 0.51153 0.52546 Eigenvalues --- 0.52910 0.53335 0.54023 0.56146 0.59168 Eigenvalues --- 0.62813 0.65624 1.27431 Eigenvalue 1 is 8.98D-08 Eigenvector: D105 D37 D106 D34 D84 1 -0.18032 -0.17795 -0.17462 -0.16583 0.15787 D31 D55 D36 D82 D56 1 -0.15555 0.15288 -0.15077 0.14828 0.14756 En-DIIS/RFO-DIIS IScMMF= 0 using points: 83 82 81 80 79 RFO step: Lambda=-3.74849373D-12. DidBck=T Rises=F RFO-DIIS coefs: 0.17715 0.10706 0.25299 0.39635 0.06645 Iteration 1 RMS(Cart)= 0.00000343 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27539 0.00000 0.00000 0.00000 0.00000 3.27539 R2 3.24657 0.00000 0.00000 0.00000 0.00000 3.24657 R3 2.55986 0.00000 0.00000 0.00000 0.00000 2.55986 R4 2.54146 0.00000 0.00000 0.00000 0.00000 2.54146 R5 2.65406 0.00000 0.00000 0.00000 0.00000 2.65406 R6 1.84110 0.00000 0.00000 0.00000 0.00000 1.84110 R7 2.55558 0.00000 0.00000 0.00000 0.00000 2.55558 R8 2.54013 0.00000 0.00000 0.00000 0.00000 2.54013 R9 2.73568 0.00000 0.00000 0.00000 0.00000 2.73568 R10 2.49454 0.00000 0.00000 0.00000 0.00000 2.49454 R11 2.56897 0.00000 0.00000 0.00000 0.00000 2.56897 R12 2.49730 0.00000 0.00000 0.00000 0.00000 2.49730 R13 2.46222 0.00000 0.00000 0.00000 0.00000 2.46222 R14 2.60716 0.00000 0.00000 0.00000 0.00000 2.60716 R15 2.19181 0.00000 0.00000 0.00000 0.00000 2.19181 R16 2.04249 0.00000 0.00000 0.00000 0.00000 2.04249 R17 2.04181 0.00000 0.00000 0.00000 0.00000 2.04181 R18 2.93579 0.00000 0.00000 0.00000 0.00000 2.93579 R19 2.06050 0.00000 0.00000 0.00000 0.00000 2.06050 R20 2.06040 0.00000 0.00000 0.00000 0.00000 2.06040 R21 2.95522 0.00000 0.00000 0.00000 0.00000 2.95522 R22 2.88413 0.00000 0.00000 0.00000 0.00000 2.88413 R23 2.90171 0.00000 0.00000 0.00000 0.00000 2.90171 R24 2.84683 0.00000 0.00000 0.00000 0.00000 2.84683 R25 2.06379 0.00000 0.00000 0.00000 0.00000 2.06379 R26 2.06364 0.00000 0.00000 0.00000 0.00000 2.06364 R27 2.06424 0.00000 0.00000 0.00000 0.00000 2.06424 R28 2.06410 0.00000 0.00000 0.00000 0.00000 2.06410 R29 2.58135 0.00000 0.00000 0.00000 0.00000 2.58135 R30 2.04049 0.00000 0.00000 0.00000 0.00000 2.04049 R31 2.78674 0.00000 0.00000 0.00000 0.00000 2.78674 R32 2.71258 0.00000 0.00000 0.00000 0.00000 2.71258 R33 2.64609 0.00000 0.00000 0.00000 0.00000 2.64609 R34 2.64535 0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000013 0.000006 NO RMS Displacement 0.000003 0.000004 YES Predicted change in Energy=-5.313534D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992904 7.927690 6.677245 2 9 0 -2.007023 10.812339 2.835653 3 9 0 2.412033 9.469448 -0.000111 4 8 0 1.072982 8.393432 4.471210 5 7 0 1.117252 11.169695 5.084438 6 7 0 2.151765 10.906544 5.914742 7 7 0 2.699657 12.550848 4.462373 8 7 0 -0.511388 7.358183 6.486224 9 7 0 3.789808 4.281897 11.978586 10 6 0 3.071512 11.759318 5.503181 11 6 0 1.464071 12.145311 4.227288 12 6 0 -0.104888 10.396141 5.145311 13 6 0 -0.064487 9.169023 4.193430 14 6 0 -1.365202 8.319446 4.372160 15 6 0 -1.373769 7.104245 3.433532 16 6 0 -1.499388 7.859307 5.800358 17 6 0 -2.209264 7.235659 8.040537 18 6 0 -0.890948 7.007100 7.765327 19 6 0 2.997861 4.744250 11.268430 20 6 0 0.109685 6.428974 8.681393 21 6 0 -0.108389 6.398459 10.064219 22 6 0 0.832834 5.843617 10.916358 23 6 0 2.017519 5.316176 10.389617 24 6 0 2.251283 5.348920 9.010530 25 6 0 1.300598 5.902589 8.167334 26 6 0 0.062455 9.652386 2.751354 27 6 0 1.187979 9.325460 1.997133 28 6 0 1.313256 9.799683 0.701565 29 6 0 0.352938 10.600271 0.105804 30 6 0 -0.775602 10.932581 0.846860 31 6 0 -0.899269 10.457747 2.141292 32 1 0 4.042589 11.816644 5.974277 33 1 0 0.794603 12.524711 3.468804 34 1 0 0.904676 7.946525 5.320414 35 1 0 -2.219801 8.957040 4.135846 36 1 0 -2.757780 7.022042 8.945756 37 1 0 -1.011562 6.825586 10.485836 38 1 0 0.658251 5.825465 11.985913 39 1 0 3.169998 4.940422 8.605428 40 1 0 1.475414 5.924254 7.098180 41 1 0 1.961291 8.705439 2.430142 42 1 0 0.485441 10.953807 -0.909427 43 1 0 -1.558929 11.555855 0.432549 44 1 0 -0.946215 11.045169 4.900703 45 1 0 -0.210288 10.061438 6.177615 46 1 0 -0.494592 6.482330 3.614653 47 1 0 -2.270374 6.502887 3.599939 48 1 0 -1.365051 7.426658 2.389959 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.904181 0.000000 3 F 8.727969 5.419683 0.000000 4 O 4.649186 4.244124 4.789946 0.000000 5 N 5.471839 3.865984 5.515426 2.843527 0.000000 6 N 5.993547 5.175440 6.092493 3.092457 1.352357 7 N 7.660581 5.274606 5.430609 4.464332 2.190560 8 N 2.553184 5.243547 7.421346 2.764462 4.375511 9 N 9.348861 12.642909 13.126238 8.980343 10.105127 10 C 7.268903 5.814120 5.997052 4.048244 2.083779 11 C 6.607211 3.970133 5.092129 3.780085 1.344178 12 C 4.096426 3.020904 5.802501 2.419222 1.447659 13 C 4.035576 2.884007 4.879466 1.404470 2.488592 14 C 2.848912 2.997883 5.891244 2.441316 3.846275 15 C 3.717706 3.808993 5.631730 2.953873 5.045647 16 C 1.733262 4.215158 7.178941 2.944318 4.279954 17 C 1.718012 6.318572 9.539299 4.985346 5.939770 18 C 2.539612 6.326701 8.790613 4.078007 5.342961 19 C 8.191614 11.531795 12.233180 7.951345 9.113988 20 C 3.986078 7.607037 9.482288 4.744752 6.035537 21 C 4.704314 8.679822 10.820085 6.054527 7.004649 22 C 6.078628 9.902059 11.610763 6.935355 7.903119 23 C 6.760625 10.171879 11.196060 6.737151 7.951044 24 C 6.292517 9.279613 9.909401 5.591321 7.112077 25 C 4.975496 7.966983 8.981366 4.462896 6.105757 26 C 5.265208 2.373886 3.622780 2.358821 2.976257 27 C 6.429385 3.622425 2.346917 2.646310 3.596895 28 C 7.599745 4.074808 1.344884 4.030571 4.596186 29 C 7.843544 3.614757 2.351563 4.944226 5.069045 30 C 6.923813 2.342254 3.608204 4.795879 4.647169 31 C 5.599944 1.354619 4.065349 3.685063 3.638040 32 H 8.069467 6.888933 6.622790 4.774532 3.125373 33 H 6.765494 3.343981 4.897354 4.260256 2.133177 34 H 4.127042 4.781727 5.735800 0.974268 3.238780 35 H 2.848852 2.275502 6.230777 3.357461 4.114802 36 H 2.453900 7.229339 10.618158 6.047892 6.865033 37 H 4.432349 8.683918 11.343107 6.555851 7.251085 38 H 6.777333 10.756386 12.649867 7.952183 8.740814 39 H 7.114986 9.724776 9.754071 5.780356 7.444124 40 H 4.914957 7.361377 7.989455 3.627638 5.630105 41 H 6.571668 4.511206 2.587084 2.247755 3.718903 42 H 8.877717 4.500890 2.596523 5.987652 6.030937 43 H 7.363158 2.555096 4.506531 5.765298 5.380626 44 H 4.130825 2.333228 6.146438 3.360555 2.075370 45 H 3.541958 3.867921 6.737307 2.709399 2.045882 46 H 4.208337 4.652233 5.517052 2.615968 5.170078 47 H 3.467264 4.384617 6.609522 3.938439 5.954733 48 H 4.613215 3.474710 4.914447 3.348173 5.237592 6 7 8 9 10 6 N 0.000000 7 N 2.261260 0.000000 8 N 4.473236 6.431995 0.000000 9 N 9.129038 11.227530 7.624294 0.000000 10 C 1.320054 1.359440 5.759648 9.917593 0.000000 11 C 2.203398 1.321514 5.649940 11.283835 2.088243 12 C 2.438240 3.602033 3.345516 9.962242 3.475031 13 C 3.300555 4.376021 2.955633 9.967359 4.273121 14 C 4.630517 5.868218 2.474327 10.036615 5.726811 15 C 5.748328 6.878720 3.182313 10.375265 6.761189 16 C 4.757063 6.436826 1.302951 8.885042 6.015939 17 C 6.083829 8.071679 2.305143 7.760271 7.401910 18 C 5.280950 7.384788 1.379648 6.862052 6.588018 19 C 8.206809 10.361192 6.482049 1.159859 9.080457 20 C 5.645625 7.873082 2.463316 5.387460 6.876483 21 C 6.530642 8.781668 3.726329 4.831208 7.723578 22 C 7.238022 9.493466 4.871029 3.508702 8.325244 23 C 7.162035 9.377527 5.079532 2.595296 8.154891 24 C 6.362468 8.529627 4.247541 3.509267 7.353059 25 C 5.553217 7.738440 2.868480 4.832023 6.673465 26 C 3.993139 4.275922 4.420624 11.308277 4.589787 27 C 4.333171 4.331940 5.187482 11.482005 4.665162 28 C 5.394947 4.861552 6.538542 12.796503 5.476052 29 C 6.088788 5.318979 7.208880 13.881530 6.153513 30 C 5.852656 5.269549 6.681958 13.747360 6.096319 31 C 4.873310 4.766629 5.351279 12.526010 5.363160 32 H 2.099296 2.151366 6.393643 9.637844 1.080837 33 H 3.231558 2.148742 6.124006 12.220132 3.147829 34 H 3.266522 5.015773 1.926265 8.129253 4.389302 35 H 5.106430 6.101078 3.316519 10.930733 6.141691 36 H 6.955575 8.969506 3.347919 7.718637 8.262794 37 H 6.896068 9.101312 4.065799 5.634874 8.114189 38 H 8.056492 10.295716 5.827852 3.491318 9.113740 39 H 6.623535 8.677829 4.887658 3.492279 7.492062 40 H 5.165384 7.235882 2.525475 5.645540 6.256159 41 H 4.125964 4.411611 4.937716 10.681011 4.472397 42 H 7.024824 6.025738 8.283588 14.884022 6.961189 43 H 6.651714 5.946852 7.440751 14.657095 6.869767 44 H 3.262663 3.968826 4.036932 10.875118 4.124939 45 H 2.522419 4.196069 2.737424 9.113458 3.756045 46 H 5.645112 6.910049 3.002220 9.651599 6.643060 47 H 6.656262 7.875458 3.486575 10.576404 7.732280 48 H 6.074677 6.861055 4.184832 11.331543 6.938818 11 12 13 14 15 11 C 0.000000 12 C 2.522696 0.000000 13 C 3.346031 1.553554 0.000000 14 C 4.760569 2.549277 1.563837 0.000000 15 C 5.839155 3.921330 2.560268 1.535517 0.000000 16 C 5.443019 2.968036 2.521212 1.506480 2.487522 17 C 7.220730 4.774869 4.810218 3.917145 4.683997 18 C 6.668212 4.355223 4.256219 3.668890 4.359702 19 C 10.329854 8.891766 8.888881 8.909371 9.277195 20 C 7.372239 5.318677 5.261179 4.931396 5.495150 21 C 8.340785 6.338543 6.491850 6.137533 6.787145 22 C 9.211593 7.410113 7.553891 7.334004 7.902593 23 C 9.215079 7.603512 7.587616 7.528096 7.942616 24 C 8.348055 6.779815 6.569659 6.589193 6.879322 25 C 7.383919 5.594642 5.322120 5.229822 5.568223 26 C 3.218321 2.512411 1.526217 2.538099 3.003519 27 C 3.605742 3.567757 2.533153 3.629263 3.682335 28 C 4.237386 4.702529 3.806446 4.778965 4.684990 29 C 4.539648 5.064376 4.351023 5.133806 5.126157 30 C 4.232510 4.383413 3.849072 4.427623 4.658844 31 C 3.575560 3.107888 2.562995 3.125092 3.625053 32 H 3.131892 4.461679 5.200902 6.636368 7.615709 33 H 1.080477 2.854921 3.538893 4.813010 5.838196 34 H 4.374659 2.655277 1.924543 2.488092 3.075885 35 H 4.872817 2.750071 2.166480 1.092112 2.154499 36 H 8.144682 5.732866 5.869238 4.953817 5.683912 37 H 8.578907 6.487844 6.781078 6.303468 7.067095 38 H 10.039225 8.262402 8.510259 8.263385 8.882996 39 H 8.601670 7.243077 6.914383 7.064447 7.216403 40 H 6.851547 5.129212 4.619241 4.608387 4.789558 41 H 3.912759 3.807848 2.725411 3.871173 3.833175 42 H 5.363137 6.108955 5.433877 6.185458 6.094020 43 H 4.887334 5.066488 4.698357 5.102196 5.371872 44 H 2.733729 1.090368 2.190344 2.807931 4.226852 45 H 3.309045 1.090315 2.180517 2.761889 4.198651 46 H 6.023375 4.220510 2.781779 2.169511 1.092032 47 H 6.795337 4.715393 3.510905 2.171532 1.092348 48 H 5.800465 4.242382 2.824856 2.173981 1.092277 16 17 18 19 20 16 C 0.000000 17 C 2.431310 0.000000 18 C 2.226558 1.365993 0.000000 19 C 7.734898 6.613665 5.702198 0.000000 20 C 3.596572 2.537511 1.474677 4.227602 0.000000 21 C 4.716934 3.034777 2.503547 3.719586 1.400249 22 C 5.972916 4.411631 3.775462 2.453550 2.420879 23 C 6.316443 5.202719 4.266768 1.435438 2.792164 24 C 5.538482 4.939347 3.764799 2.453796 2.421010 25 C 4.155869 3.756633 2.486852 3.720113 1.399861 26 C 3.866640 6.243135 5.748604 10.258996 6.749665 27 C 4.882219 7.240944 6.555059 10.498576 7.364216 28 C 6.137891 8.534804 7.909094 11.834438 8.745737 29 C 6.585737 8.991412 8.551399 12.879938 9.539372 30 C 5.874182 8.214110 7.955369 12.694234 9.079984 31 C 4.527780 6.848287 6.598243 11.451477 7.747382 32 H 6.812068 8.021254 7.118944 8.895969 7.198833 33 H 5.697765 7.609076 7.193416 11.234949 8.049733 34 H 2.453054 4.195358 3.175593 7.072120 3.772420 35 H 2.120050 4.267303 4.329116 9.790064 5.699089 36 H 3.489712 1.079779 2.208777 6.611396 2.940064 37 H 4.822889 2.753568 2.729224 4.584745 2.161136 38 H 6.859520 5.077133 4.648615 2.675366 3.403675 39 H 6.179926 5.875686 4.633381 2.675760 3.403980 40 H 3.778653 4.023018 2.686505 4.593609 2.150935 41 H 4.904140 7.143551 6.283616 9.740679 6.905713 42 H 7.650927 10.059220 9.629242 13.898598 10.611273 43 H 6.517774 8.773170 8.654883 13.585971 9.854573 44 H 3.356352 5.095706 4.951276 9.788016 6.059521 45 H 2.579434 3.930828 3.509004 8.030012 4.423356 46 H 2.771820 4.805836 4.202449 8.590603 5.102926 47 H 2.697432 4.501067 4.416730 9.468519 5.611712 48 H 3.440356 5.716486 5.412521 10.249759 6.538528 21 22 23 24 25 21 C 0.000000 22 C 1.385601 0.000000 23 C 2.407635 1.399689 0.000000 24 C 2.789237 2.426706 1.399143 0.000000 25 C 2.414395 2.789160 2.407571 1.386120 0.000000 26 C 8.005950 9.042538 8.998226 7.904940 6.702747 27 C 8.679043 9.581332 9.337895 8.132111 7.056919 28 C 10.062241 10.964637 10.698420 9.472491 8.421711 29 C 10.818414 11.820496 11.681152 10.510687 9.378408 30 C 10.293840 11.396465 11.419709 10.343346 9.121446 31 C 8.937342 10.064401 10.147822 9.122090 7.867787 32 H 7.957070 8.390693 8.114938 7.366075 6.877794 33 H 9.046870 10.005225 10.067580 9.182844 8.135399 34 H 5.091807 5.978459 5.818418 4.709338 3.526952 35 H 6.793380 8.061472 8.385728 7.534697 6.162449 36 H 2.942633 4.261979 5.272400 5.281500 4.281302 37 H 1.084398 2.133403 3.385691 3.873400 3.401978 38 H 2.146850 1.083862 2.157578 3.408482 3.872996 39 H 3.873211 3.408591 2.157019 1.083981 2.147638 40 H 3.395687 3.872712 3.390752 2.142444 1.083569 41 H 8.239227 9.026589 8.651215 7.392687 6.419335 42 H 11.896417 12.887354 12.720006 11.529896 10.419543 43 H 11.021428 12.176224 12.282825 11.252800 9.998161 44 H 6.996840 8.149188 8.469550 7.717638 6.493472 45 H 5.341675 6.429137 6.724701 6.024331 4.851575 46 H 6.461663 7.448820 7.319205 6.159540 4.928054 47 H 6.817037 7.974617 8.117514 7.145034 5.828662 48 H 7.844148 8.946295 8.938145 7.824757 6.542670 26 27 28 29 30 26 C 0.000000 27 C 1.393748 0.000000 28 C 2.405792 1.385308 0.000000 29 C 2.825208 2.428901 1.384949 0.000000 30 C 2.443018 2.785968 2.380735 1.390395 0.000000 31 C 1.394882 2.378962 2.720502 2.394065 1.384310 32 H 5.559921 5.492947 6.270477 7.037902 7.091328 33 H 3.049759 3.543412 3.918213 3.899783 3.446014 34 H 3.196774 3.609143 4.993485 5.876983 5.634940 35 H 2.758445 4.040148 4.998683 5.055733 4.099500 36 H 7.296783 8.316135 9.604963 10.031203 9.209422 37 H 8.304608 9.118411 10.487230 11.129024 10.480121 38 H 10.013859 10.597467 11.981650 12.807380 12.337628 39 H 8.132012 8.174750 9.462081 10.593080 10.567361 40 H 5.898332 6.137711 7.480771 8.486366 8.320421 41 H 2.146034 1.081634 2.145996 3.402901 3.867496 42 H 3.908187 3.404873 2.147690 1.083161 2.162227 43 H 3.410123 3.868862 3.377271 2.162207 1.083386 44 H 2.752628 3.992856 4.928408 4.987664 4.058993 45 H 3.461355 4.469144 5.690064 6.121638 5.430968 46 H 3.332393 3.678425 4.770664 5.476109 5.248274 47 H 4.010179 4.743007 5.666732 5.989934 5.425494 48 H 2.668753 3.205889 3.956672 4.270910 3.875578 31 32 33 34 35 31 C 0.000000 32 H 6.400026 0.000000 33 H 2.983929 4.162712 0.000000 34 H 4.434779 5.025122 4.939672 0.000000 35 H 2.823858 7.125637 4.718036 3.490945 0.000000 36 H 7.845946 8.835322 8.537903 5.235586 5.212376 37 H 9.101462 8.414824 9.218514 5.622282 6.806270 38 H 10.990927 9.137162 10.836957 6.999179 8.928242 39 H 9.422573 7.413960 9.463026 4.995965 8.072195 40 H 7.124775 6.524860 7.563194 2.752413 5.623862 41 H 3.367020 5.154832 4.126357 3.169551 4.522638 42 H 3.386795 7.796356 4.661784 6.930398 6.063018 43 H 2.135602 7.883893 3.961899 6.556511 4.572199 44 H 2.821634 5.160998 2.696261 3.633669 2.562677 45 H 4.113838 4.605329 3.796733 2.539841 3.070287 46 H 4.258932 7.389773 6.180103 2.647913 3.061401 47 H 4.432664 8.586443 6.758229 3.889096 2.512493 48 H 3.076734 7.833382 5.640759 3.742925 2.474022 36 37 38 39 40 36 H 0.000000 37 H 2.336605 0.000000 38 H 4.726904 2.457386 0.000000 39 H 6.291862 4.957340 4.303470 0.000000 40 H 4.747484 4.298099 4.956556 2.472113 0.000000 41 H 8.219287 8.790102 10.065035 7.332837 5.455424 42 H 11.095129 12.212094 13.878744 11.571522 9.507797 43 H 9.719434 11.124012 13.085621 11.529210 9.238658 44 H 5.985798 7.000205 8.945380 8.242339 6.075933 45 H 4.836346 5.447343 7.241143 6.598895 4.561285 46 H 5.816697 6.899147 8.475761 6.380795 4.040709 47 H 5.393036 7.007447 8.908440 7.556049 5.157851 48 H 6.714304 8.125851 9.936795 8.085796 5.700245 41 42 43 44 45 41 H 0.000000 42 H 4.287891 0.000000 43 H 4.950474 2.518494 0.000000 44 H 4.475667 5.984613 4.538790 0.000000 45 H 4.538506 7.176804 6.087520 1.771954 0.000000 46 H 3.518045 6.435983 6.082702 4.762079 4.411306 47 H 4.911889 6.909384 6.005914 4.906905 4.853005 48 H 3.563909 5.172142 4.573764 4.424125 4.756246 46 47 48 46 H 0.000000 47 H 1.775962 0.000000 48 H 1.774635 1.771162 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2319119 0.0729733 0.0655470 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.4770161519 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4345599410 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-13308.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= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 6.44D-15 for 3658. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 3003 2532. Iteration 1 A^-1*A deviation from unit magnitude is 6.44D-15 for 3658. Iteration 1 A^-1*A deviation from orthogonality is 2.52D-15 for 3042 2472. Error on total polarization charges = 0.01037 SCF Done: E(RwB97XD) = -1794.99735037 A.U. after 2 cycles NFock= 2 Conv=0.46D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000073 0.000001936 0.000001239 2 9 0.000000386 0.000001897 0.000001305 3 9 -0.000001583 -0.000000547 -0.000000726 4 8 -0.000000502 -0.000000290 -0.000000341 5 7 0.000001541 -0.000000431 0.000000083 6 7 0.000001646 -0.000001237 -0.000000437 7 7 0.000002139 -0.000001354 -0.000000393 8 7 -0.000000489 0.000000456 0.000000208 9 7 -0.000000084 -0.000003069 -0.000001892 10 6 0.000002096 -0.000001711 -0.000000630 11 6 0.000001774 -0.000000573 0.000000150 12 6 0.000001044 0.000000344 0.000000474 13 6 -0.000000150 0.000000461 0.000000193 14 6 -0.000000464 0.000001259 0.000000624 15 6 -0.000001692 0.000001383 0.000000518 16 6 -0.000000102 0.000001008 0.000000705 17 6 0.000000165 0.000001175 0.000000887 18 6 0.000000090 0.000000499 0.000000086 19 6 -0.000000121 -0.000002484 -0.000001725 20 6 -0.000000081 -0.000000311 -0.000000203 21 6 0.000000505 -0.000000378 -0.000000140 22 6 0.000000493 -0.000001095 -0.000000615 23 6 -0.000000034 -0.000001807 -0.000001065 24 6 -0.000000646 -0.000001702 -0.000001193 25 6 -0.000000580 -0.000000994 -0.000000744 26 6 -0.000000365 0.000000582 0.000000271 27 6 -0.000000891 -0.000000052 -0.000000221 28 6 -0.000001101 0.000000062 -0.000000203 29 6 -0.000000813 0.000000761 0.000000283 30 6 -0.000000301 0.000001368 0.000000804 31 6 -0.000000021 0.000001147 0.000000695 32 1 0.000002296 -0.000002420 -0.000001015 33 1 0.000001770 -0.000000029 0.000000382 34 1 -0.000000433 -0.000000365 -0.000000267 35 1 -0.000000254 0.000001787 0.000001082 36 1 0.000000392 0.000001453 0.000001037 37 1 0.000000908 0.000000137 0.000000311 38 1 0.000000883 -0.000001117 -0.000000513 39 1 -0.000001014 -0.000002229 -0.000001635 40 1 -0.000000986 -0.000000957 -0.000000810 41 1 -0.000001079 -0.000000599 -0.000000632 42 1 -0.000000998 0.000000810 0.000000290 43 1 -0.000000075 0.000001918 0.000001182 44 1 0.000001348 0.000000863 0.000000859 45 1 0.000001293 0.000000275 0.000000432 46 1 -0.000002044 0.000000790 0.000000041 47 1 -0.000002033 0.000001885 0.000000742 48 1 -0.000001908 0.000001493 0.000000516 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003069 RMS 0.000001080 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000000162 RMS 0.000000044 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 30 31 33 34 35 36 37 38 39 40 41 43 42 45 44 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 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= -4.68D-11 DEPred=-5.31D-12 R= 8.82D+00 Trust test= 8.82D+00 RLast= 1.38D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 -1 0 0 -1 -1 -1 ITU= -1 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 1 -1 0 0 ITU= 0 0 0 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 0 -1 0 ITU= 0 0 -1 0 0 0 -1 0 0 0 0 0 0 -1 0 1 -1 1 1 1 ITU= 0 -1 0 0 Eigenvalues --- 0.00000 0.00009 0.00037 0.00320 0.00495 Eigenvalues --- 0.00851 0.01048 0.01105 0.01424 0.01672 Eigenvalues --- 0.01719 0.01847 0.01905 0.01973 0.02029 Eigenvalues --- 0.02082 0.02124 0.02147 0.02170 0.02192 Eigenvalues --- 0.02210 0.02218 0.02240 0.02251 0.02279 Eigenvalues --- 0.02355 0.02362 0.02531 0.02721 0.02905 Eigenvalues --- 0.03297 0.03621 0.04013 0.04368 0.04568 Eigenvalues --- 0.04858 0.05235 0.05273 0.05530 0.05627 Eigenvalues --- 0.05703 0.05983 0.06456 0.06931 0.08246 Eigenvalues --- 0.08457 0.09191 0.10437 0.10556 0.11539 Eigenvalues --- 0.12818 0.14163 0.14735 0.14902 0.15068 Eigenvalues --- 0.15623 0.15741 0.15884 0.15926 0.15994 Eigenvalues --- 0.16007 0.16040 0.16103 0.16354 0.18247 Eigenvalues --- 0.18482 0.19421 0.20080 0.21081 0.21862 Eigenvalues --- 0.21923 0.22265 0.22442 0.23007 0.23327 Eigenvalues --- 0.23428 0.24171 0.24783 0.24840 0.25131 Eigenvalues --- 0.25426 0.25679 0.26582 0.27313 0.28615 Eigenvalues --- 0.28873 0.28999 0.29666 0.30429 0.32185 Eigenvalues --- 0.32924 0.33578 0.34083 0.34384 0.34573 Eigenvalues --- 0.34680 0.34843 0.35051 0.35375 0.35489 Eigenvalues --- 0.35510 0.35515 0.35568 0.35640 0.35711 Eigenvalues --- 0.35770 0.36047 0.36504 0.36912 0.38105 Eigenvalues --- 0.38907 0.39466 0.40519 0.41945 0.42857 Eigenvalues --- 0.43147 0.43495 0.44908 0.45517 0.45882 Eigenvalues --- 0.46414 0.46756 0.47076 0.47532 0.48114 Eigenvalues --- 0.48547 0.48918 0.49661 0.51400 0.52725 Eigenvalues --- 0.52949 0.53681 0.54858 0.56724 0.58815 Eigenvalues --- 0.62584 0.65291 1.26233 Eigenvalue 1 is 4.10D-11 Eigenvector: D63 D67 D65 D7 D5 1 0.24529 0.22873 0.22538 -0.19542 -0.17971 D64 D6 D39 D40 D19 1 0.17799 -0.16859 -0.16798 -0.16571 0.16525 Eigenvalue 2 is 8.75D-05 Eigenvector: D64 D68 D84 D13 D66 1 -0.18296 -0.16638 0.16558 0.16440 -0.16356 D82 D55 D61 D106 D56 1 0.15641 0.15119 0.14637 -0.14514 0.14462 En-DIIS/RFO-DIIS IScMMF= 0 using points: 84 83 82 81 80 RFO step: Lambda=-7.64646012D-13. DidBck=T Rises=F RFO-DIIS coefs: 0.24043 0.12639 0.03845 0.15000 0.44473 Iteration 1 RMS(Cart)= 0.00001239 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27539 0.00000 0.00000 0.00000 0.00000 3.27539 R2 3.24657 0.00000 0.00000 0.00000 0.00000 3.24657 R3 2.55986 0.00000 0.00000 0.00000 0.00000 2.55986 R4 2.54146 0.00000 0.00000 0.00000 0.00000 2.54146 R5 2.65406 0.00000 0.00000 0.00000 0.00000 2.65406 R6 1.84110 0.00000 0.00000 0.00000 0.00000 1.84110 R7 2.55558 0.00000 0.00000 0.00000 0.00000 2.55558 R8 2.54013 0.00000 0.00000 0.00000 0.00000 2.54013 R9 2.73568 0.00000 0.00000 0.00000 0.00000 2.73568 R10 2.49454 0.00000 0.00000 0.00000 0.00000 2.49454 R11 2.56897 0.00000 0.00000 0.00000 0.00000 2.56897 R12 2.49730 0.00000 0.00000 0.00000 0.00000 2.49730 R13 2.46222 0.00000 0.00000 0.00000 0.00000 2.46222 R14 2.60716 0.00000 0.00000 0.00000 0.00000 2.60716 R15 2.19181 0.00000 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0.00000 0.00001 0.00001 3.10872 D107 -3.13280 0.00000 0.00000 0.00000 0.00001 -3.13279 D108 -0.00193 0.00000 0.00000 0.00000 0.00000 -0.00193 D109 3.13917 0.00000 0.00000 0.00000 0.00000 3.13917 D110 -0.00043 0.00000 0.00000 0.00000 0.00000 -0.00043 D111 0.00235 0.00000 0.00000 0.00000 0.00000 0.00235 D112 -3.13725 0.00000 0.00000 0.00000 0.00000 -3.13725 D113 -3.14042 0.00000 0.00000 0.00000 0.00000 -3.14042 D114 0.00062 0.00000 0.00000 0.00000 0.00000 0.00062 D115 -0.00083 0.00000 0.00000 0.00000 0.00000 -0.00083 D116 3.14022 0.00000 0.00000 0.00000 0.00000 3.14022 D117 0.00069 0.00000 0.00000 0.00000 0.00000 0.00069 D118 3.14116 0.00000 0.00000 0.00000 0.00000 3.14116 D119 -3.14035 0.00000 0.00000 0.00000 0.00000 -3.14036 D120 0.00012 0.00000 0.00000 0.00000 0.00000 0.00012 D121 3.13176 0.00000 0.00000 0.00000 0.00000 3.13176 D122 0.00071 0.00000 0.00000 0.00000 0.00000 0.00071 D123 -0.00873 0.00000 0.00000 0.00000 0.00000 -0.00874 D124 -3.13978 0.00000 0.00000 0.00000 0.00000 -3.13978 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000070 0.000006 NO RMS Displacement 0.000012 0.000004 NO Predicted change in Energy=-1.620798D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992902 7.927704 6.677242 2 9 0 -2.007023 10.812340 2.835664 3 9 0 2.412023 9.469459 -0.000120 4 8 0 1.072984 8.393424 4.471198 5 7 0 1.117258 11.169683 5.084446 6 7 0 2.151762 10.906532 5.914759 7 7 0 2.699670 12.550832 4.462390 8 7 0 -0.511391 7.358176 6.486220 9 7 0 3.789819 4.281934 11.978591 10 6 0 3.071514 11.759305 5.503203 11 6 0 1.464085 12.145297 4.227297 12 6 0 -0.104885 10.396132 5.145313 13 6 0 -0.064484 9.169019 4.193427 14 6 0 -1.365200 8.319444 4.372155 15 6 0 -1.373767 7.104243 3.433526 16 6 0 -1.499389 7.859303 5.800351 17 6 0 -2.209265 7.235669 8.040535 18 6 0 -0.890952 7.007099 7.765323 19 6 0 2.997870 4.744277 11.268431 20 6 0 0.109682 6.428973 8.681389 21 6 0 -0.108393 6.398458 10.064215 22 6 0 0.832833 5.843625 10.916356 23 6 0 2.017520 5.316187 10.389617 24 6 0 2.251282 5.348924 9.010529 25 6 0 1.300595 5.902587 8.167332 26 6 0 0.062455 9.652388 2.751352 27 6 0 1.187979 9.325467 1.997128 28 6 0 1.313249 9.799691 0.701560 29 6 0 0.352927 10.600276 0.105803 30 6 0 -0.775612 10.932583 0.846863 31 6 0 -0.899273 10.457749 2.141295 32 1 0 4.042587 11.816630 5.974307 33 1 0 0.794625 12.524695 3.468805 34 1 0 0.904678 7.946510 5.320397 35 1 0 -2.219797 8.957040 4.135839 36 1 0 -2.757783 7.022058 8.945754 37 1 0 -1.011569 6.825579 10.485831 38 1 0 0.658251 5.825474 11.985911 39 1 0 3.169997 4.940425 8.605429 40 1 0 1.475408 5.924245 7.098177 41 1 0 1.961293 8.705449 2.430135 42 1 0 0.485424 10.953812 -0.909429 43 1 0 -1.558942 11.555854 0.432555 44 1 0 -0.946212 11.045164 4.900707 45 1 0 -0.210285 10.061424 6.177615 46 1 0 -0.494585 6.482334 3.614643 47 1 0 -2.270368 6.502880 3.599939 48 1 0 -1.365056 7.426656 2.389953 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.904162 0.000000 3 F 8.727966 5.419683 0.000000 4 O 4.649188 4.244121 4.789944 0.000000 5 N 5.471822 3.865985 5.515432 2.843526 0.000000 6 N 5.993527 5.175441 6.092513 3.092465 1.352357 7 N 7.660564 5.274613 5.430617 4.464327 2.190560 8 N 2.553184 5.243541 7.421352 2.764470 4.375505 9 N 9.348863 12.642891 13.126243 8.980339 10.105093 10 C 7.268883 5.814124 5.997074 4.048247 2.083778 11 C 6.607197 3.970139 5.092127 3.780079 1.344179 12 C 4.096411 3.020900 5.802502 2.419224 1.447660 13 C 4.035571 2.884004 4.879466 1.404470 2.488591 14 C 2.848912 2.997878 5.891243 2.441316 3.846273 15 C 3.717712 3.808994 5.631729 2.953869 5.045645 16 C 1.733262 4.215151 7.178943 2.944322 4.279950 17 C 1.718012 6.318557 9.539302 4.985351 5.939755 18 C 2.539611 6.326690 8.790618 4.078014 5.342949 19 C 8.191616 11.531778 12.233185 7.951342 9.113957 20 C 3.986078 7.607026 9.482296 4.744758 6.035523 21 C 4.704314 8.679810 10.820092 6.054534 7.004635 22 C 6.078628 9.902045 11.610769 6.935359 7.903098 23 C 6.760627 10.171866 11.196068 6.737152 7.951020 24 C 6.292519 9.279603 9.909413 5.591323 7.112058 25 C 4.975497 7.966975 8.981376 4.462900 6.105742 26 C 5.265202 2.373886 3.622780 2.358819 2.976259 27 C 6.429383 3.622426 2.346917 2.646309 3.596896 28 C 7.599740 4.074808 1.344884 4.030569 4.596192 29 C 7.843534 3.614758 2.351562 4.944224 5.069055 30 C 6.923799 2.342255 3.608203 4.795877 4.647180 31 C 5.599931 1.354619 4.065348 3.685062 3.638046 32 H 8.069446 6.888937 6.622819 4.774538 3.125371 33 H 6.765483 3.343989 4.897334 4.260244 2.133178 34 H 4.127046 4.781723 5.735797 0.974268 3.238781 35 H 2.848851 2.275493 6.230770 3.357459 4.114800 36 H 2.453899 7.229321 10.618161 6.047898 6.865015 37 H 4.432348 8.683907 11.343115 6.555860 7.251075 38 H 6.777333 10.756372 12.649873 7.952187 8.740793 39 H 7.114988 9.724768 9.754084 5.780358 7.444106 40 H 4.914959 7.361373 7.989469 3.627645 5.630098 41 H 6.571671 4.511206 2.587085 2.247753 3.718899 42 H 8.877705 4.500891 2.596522 5.987650 6.030949 43 H 7.363140 2.555097 4.506531 5.765296 5.380638 44 H 4.130808 2.333223 6.146438 3.360558 2.075372 45 H 3.541941 3.867916 6.737310 2.709402 2.045880 46 H 4.208348 4.652229 5.517047 2.615956 5.170068 47 H 3.467272 4.384623 6.609524 3.938433 5.954731 48 H 4.613218 3.474714 4.914451 3.348173 5.237597 6 7 8 9 10 6 N 0.000000 7 N 2.261261 0.000000 8 N 4.473229 6.431988 0.000000 9 N 9.128997 11.227482 7.624291 0.000000 10 C 1.320054 1.359439 5.759641 9.917544 0.000000 11 C 2.203399 1.321513 5.649935 11.283797 2.088242 12 C 2.438240 3.602033 3.345512 9.962220 3.475030 13 C 3.300559 4.376019 2.955635 9.967348 4.273123 14 C 4.630516 5.868215 2.474327 10.036612 5.726809 15 C 5.748328 6.878718 3.182313 10.375268 6.761189 16 C 4.757058 6.436822 1.302951 8.885039 6.015934 17 C 6.083808 8.071662 2.305143 7.760274 7.401889 18 C 5.280934 7.384774 1.379647 6.862053 6.588002 19 C 8.206771 10.361149 6.482047 1.159858 9.080412 20 C 5.645606 7.873064 2.463314 5.387460 6.876464 21 C 6.530622 8.781649 3.726328 4.831207 7.723556 22 C 7.237994 9.493438 4.871028 3.508702 8.325213 23 C 7.162006 9.377495 5.079530 2.595296 8.154858 24 C 6.362445 8.529601 4.247540 3.509267 7.353033 25 C 5.553200 7.738420 2.868478 4.832023 6.673445 26 C 3.993147 4.275924 4.420627 11.308269 4.589795 27 C 4.333183 4.331940 5.187488 11.482003 4.665172 28 C 5.394965 4.861562 6.538547 12.796502 5.476072 29 C 6.088808 5.318997 7.208882 13.881526 6.153535 30 C 5.852672 5.269568 6.681956 13.747351 6.096339 31 C 4.873321 4.766641 5.351277 12.525999 5.363173 32 H 2.099295 2.151365 6.393635 9.637788 1.080837 33 H 3.231558 2.148741 6.124001 12.220097 3.147828 34 H 3.266530 5.015770 1.926274 8.129250 4.389305 35 H 5.106428 6.101076 3.316520 10.930730 6.141689 36 H 6.955552 8.969486 3.347919 7.718644 8.262770 37 H 6.896052 9.101299 4.065800 5.634873 8.114172 38 H 8.056463 10.295687 5.827850 3.491317 9.113708 39 H 6.623514 8.677803 4.887656 3.492279 7.492038 40 H 5.165377 7.235872 2.525474 5.645540 6.256151 41 H 4.125973 4.411602 4.937726 10.681011 4.472402 42 H 7.024846 6.025761 8.283589 14.884019 6.961216 43 H 6.651730 5.946876 7.440747 14.657084 6.869788 44 H 3.262662 3.968830 4.036929 10.875095 4.124938 45 H 2.522414 4.196068 2.737417 9.113433 3.756040 46 H 5.645106 6.910037 3.002221 9.651606 6.643053 47 H 6.656259 7.875457 3.486567 10.576402 7.732278 48 H 6.074686 6.861062 4.184834 11.331548 6.938827 11 12 13 14 15 11 C 0.000000 12 C 2.522697 0.000000 13 C 3.346028 1.553553 0.000000 14 C 4.760566 2.549275 1.563836 0.000000 15 C 5.839152 3.921327 2.560267 1.535516 0.000000 16 C 5.443016 2.968033 2.521213 1.506480 2.487521 17 C 7.220716 4.774857 4.810216 3.917146 4.684001 18 C 6.668201 4.355215 4.256218 3.668890 4.359704 19 C 10.329819 8.891745 8.888872 8.909367 9.277197 20 C 7.372225 5.318667 5.261178 4.931395 5.495150 21 C 8.340771 6.338534 6.491848 6.137533 6.787146 22 C 9.211571 7.410099 7.553886 7.334003 7.902594 23 C 9.215054 7.603497 7.587610 7.528094 7.942618 24 C 8.348034 6.779803 6.569655 6.589192 6.879323 25 C 7.383903 5.594632 5.322118 5.229821 5.568223 26 C 3.218319 2.512410 1.526217 2.538098 3.003520 27 C 3.605736 3.567757 2.533153 3.629264 3.682338 28 C 4.237387 4.702530 3.806446 4.778963 4.684990 29 C 4.539657 5.064379 4.351023 5.133801 5.126154 30 C 4.232523 4.383415 3.849071 4.427617 4.658841 31 C 3.575568 3.107889 2.562995 3.125087 3.625052 32 H 3.131890 4.461678 5.200905 6.636366 7.615710 33 H 1.080477 2.854922 3.538886 4.813006 5.838191 34 H 4.374656 2.655281 1.924542 2.488089 3.075875 35 H 4.872816 2.750069 2.166478 1.092112 2.154499 36 H 8.144666 5.732852 5.869235 4.953818 5.683918 37 H 8.578898 6.487839 6.781079 6.303469 7.067096 38 H 10.039204 8.262388 8.510255 8.263384 8.882997 39 H 8.601649 7.243065 6.914379 7.064446 7.216404 40 H 6.851538 5.129208 4.619242 4.608387 4.789558 41 H 3.912744 3.807847 2.725412 3.871175 3.833181 42 H 5.363149 6.108958 5.433877 6.185453 6.094015 43 H 4.887352 5.066491 4.698356 5.102189 5.371867 44 H 2.733734 1.090369 2.190345 2.807929 4.226852 45 H 3.309045 1.090315 2.180516 2.761885 4.198647 46 H 6.023362 4.220502 2.781772 2.169509 1.092033 47 H 6.795336 4.715391 3.510904 2.171532 1.092349 48 H 5.800470 4.242385 2.824860 2.173981 1.092277 16 17 18 19 20 16 C 0.000000 17 C 2.431310 0.000000 18 C 2.226558 1.365993 0.000000 19 C 7.734896 6.613668 5.702198 0.000000 20 C 3.596572 2.537512 1.474677 4.227602 0.000000 21 C 4.716935 3.034777 2.503547 3.719586 1.400249 22 C 5.972915 4.411632 3.775462 2.453550 2.420879 23 C 6.316442 5.202722 4.266768 1.435438 2.792165 24 C 5.538481 4.939349 3.764799 2.453796 2.421010 25 C 4.155868 3.756634 2.486852 3.720113 1.399861 26 C 3.866640 6.243133 5.748603 10.258988 6.749664 27 C 4.882222 7.240946 6.555063 10.498575 7.364221 28 C 6.137892 8.534804 7.909097 11.834438 8.745741 29 C 6.585734 8.991407 8.551398 12.879935 9.539372 30 C 5.874177 8.214101 7.955364 12.694226 9.079980 31 C 4.527776 6.848278 6.598238 11.451467 7.747377 32 H 6.812062 8.021232 7.118927 8.895918 7.198811 33 H 5.697763 7.609066 7.193407 11.234918 8.049721 34 H 2.453059 4.195365 3.175601 7.072119 3.772427 35 H 2.120051 4.267303 4.329116 9.790061 5.699089 36 H 3.489713 1.079779 2.208778 6.611403 2.940067 37 H 4.822890 2.753565 2.729223 4.584744 2.161136 38 H 6.859520 5.077133 4.648615 2.675366 3.403675 39 H 6.179925 5.875688 4.633381 2.675758 3.403979 40 H 3.778653 4.023020 2.686506 4.593608 2.150935 41 H 4.904145 7.143557 6.283624 9.740680 6.905721 42 H 7.650923 10.059214 9.629240 13.898596 10.611274 43 H 6.517767 8.773157 8.654876 13.585961 9.854567 44 H 3.356348 5.095692 4.951267 9.787996 6.059512 45 H 2.579429 3.930813 3.508992 8.029989 4.423343 46 H 2.771822 4.805847 4.202455 8.590609 5.102930 47 H 2.697426 4.501068 4.416724 9.468516 5.611705 48 H 3.440355 5.716489 5.412523 10.249764 6.538531 21 22 23 24 25 21 C 0.000000 22 C 1.385601 0.000000 23 C 2.407634 1.399688 0.000000 24 C 2.789236 2.426705 1.399142 0.000000 25 C 2.414394 2.789159 2.407571 1.386121 0.000000 26 C 8.005949 9.042535 8.998222 7.904939 6.702748 27 C 8.679047 9.581334 9.337898 8.132116 7.056926 28 C 10.062245 10.964639 10.698423 9.472497 8.421718 29 C 10.818414 11.820495 11.681152 10.510690 9.378412 30 C 10.293836 11.396459 11.419704 10.343345 9.121444 31 C 8.937337 10.064393 10.147815 9.122086 7.867784 32 H 7.957045 8.390658 8.114900 7.366046 6.877774 33 H 9.046860 10.005208 10.067557 9.182824 8.135384 34 H 5.091816 5.978465 5.818420 4.709339 3.526955 35 H 6.793380 8.061470 8.385726 7.534696 6.162448 36 H 2.942635 4.261983 5.272405 5.281505 4.281306 37 H 1.084398 2.133402 3.385691 3.873399 3.401978 38 H 2.146850 1.083862 2.157578 3.408481 3.872996 39 H 3.873210 3.408590 2.157018 1.083981 2.147638 40 H 3.395686 3.872711 3.390752 2.142444 1.083568 41 H 8.239235 9.026594 8.651220 7.392695 6.419344 42 H 11.896417 12.887353 12.720006 11.529899 10.419546 43 H 11.021421 12.176216 12.282818 11.252797 9.998158 44 H 6.996830 8.149174 8.469534 7.717626 6.493463 45 H 5.341663 6.429120 6.724682 6.024315 4.851562 46 H 6.461669 7.448825 7.319211 6.159545 4.928058 47 H 6.817031 7.974612 8.117509 7.145027 5.828654 48 H 7.844150 8.946298 8.938150 7.824762 6.542674 26 27 28 29 30 26 C 0.000000 27 C 1.393748 0.000000 28 C 2.405791 1.385308 0.000000 29 C 2.825208 2.428901 1.384948 0.000000 30 C 2.443018 2.785968 2.380734 1.390395 0.000000 31 C 1.394882 2.378963 2.720502 2.394065 1.384310 32 H 5.559930 5.492962 6.270502 7.037930 7.091351 33 H 3.049748 3.543391 3.918196 3.899778 3.446019 34 H 3.196771 3.609141 4.993482 5.876980 5.634936 35 H 2.758440 4.040144 4.998675 5.055723 4.099489 36 H 7.296780 8.316137 9.604962 10.031197 9.209411 37 H 8.304609 9.118416 10.487234 11.129024 10.480117 38 H 10.013856 10.597468 11.981652 12.807378 12.337621 39 H 8.132012 8.174756 9.462089 10.593085 10.567362 40 H 5.898336 6.137722 7.480781 8.486373 8.320425 41 H 2.146034 1.081634 2.145996 3.402901 3.867496 42 H 3.908187 3.404873 2.147690 1.083161 2.162227 43 H 3.410123 3.868862 3.377271 2.162207 1.083386 44 H 2.752628 3.992855 4.928408 4.987664 4.058994 45 H 3.461354 4.469144 5.690065 6.121640 5.430969 46 H 3.332388 3.678421 4.770658 5.476101 5.248266 47 H 4.010183 4.743012 5.666734 5.989935 5.425495 48 H 2.668760 3.205898 3.956676 4.270910 3.875577 31 32 33 34 35 31 C 0.000000 32 H 6.400040 0.000000 33 H 2.983931 4.162710 0.000000 34 H 4.434777 5.025127 4.939665 0.000000 35 H 2.823848 7.125635 4.718034 3.490944 0.000000 36 H 7.845935 8.835295 8.537892 5.235594 5.212376 37 H 9.101458 8.414803 9.218509 5.622294 6.806271 38 H 10.990919 9.137125 10.836939 6.999185 8.928241 39 H 9.422571 7.413934 9.463005 4.995964 8.072193 40 H 7.124777 6.524852 7.563184 2.752416 5.623863 41 H 3.367020 5.154842 4.126329 3.169549 4.522637 42 H 3.386795 7.796389 4.661782 6.930394 6.063007 43 H 2.135601 7.883917 3.961912 6.556507 4.572186 44 H 2.821633 5.160996 2.696270 3.633674 2.562675 45 H 4.113837 4.605323 3.796736 2.539848 3.070285 46 H 4.258926 7.389767 6.180086 2.647895 3.061400 47 H 4.432667 8.586441 6.758228 3.889082 2.512498 48 H 3.076737 7.833394 5.640758 3.742919 2.474020 36 37 38 39 40 36 H 0.000000 37 H 2.336601 0.000000 38 H 4.726907 2.457386 0.000000 39 H 6.291867 4.957339 4.303468 0.000000 40 H 4.747488 4.298099 4.956555 2.472113 0.000000 41 H 8.219293 8.790111 10.065040 7.332846 5.455437 42 H 11.095121 12.212093 13.878742 11.571528 9.507805 43 H 9.719418 11.124005 13.085612 11.529208 9.238659 44 H 5.985781 7.000198 8.945366 8.242328 6.075930 45 H 4.836330 5.447336 7.241127 6.598881 4.561277 46 H 5.816710 6.899153 8.475766 6.380798 4.040711 47 H 5.393038 7.007440 8.908435 7.556042 5.157841 48 H 6.714307 8.125853 9.936798 8.085802 5.700250 41 42 43 44 45 41 H 0.000000 42 H 4.287891 0.000000 43 H 4.950474 2.518494 0.000000 44 H 4.475665 5.984614 4.538792 0.000000 45 H 4.538506 7.176807 6.087521 1.771955 0.000000 46 H 3.518045 6.435974 6.082693 4.762073 4.411297 47 H 4.911895 6.909384 6.005914 4.906907 4.852999 48 H 3.563920 5.172139 4.573760 4.424129 4.756247 46 47 48 46 H 0.000000 47 H 1.775962 0.000000 48 H 1.774635 1.771163 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2319119 0.0729734 0.0655471 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.4778130377 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4353568198 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-13308.chk" B after Tr= -0.000004 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= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 6.44D-15 for 3657. Iteration 1 A*A^-1 deviation from orthogonality is 2.57D-15 for 3275 3013. Iteration 1 A^-1*A deviation from unit magnitude is 6.77D-15 for 3668. Iteration 1 A^-1*A deviation from orthogonality is 2.25D-15 for 2708 2643. Error on total polarization charges = 0.01037 SCF Done: E(RwB97XD) = -1794.99735037 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 -0.000000043 0.000001258 0.000001312 2 9 0.000000417 0.000001774 0.000000780 3 9 -0.000001329 -0.000000600 -0.000000767 4 8 -0.000000463 -0.000000219 0.000000278 5 7 0.000000989 -0.000000142 -0.000000237 6 7 0.000001608 -0.000000645 -0.000000888 7 7 0.000002400 -0.000000978 -0.000000168 8 7 -0.000000268 0.000000255 -0.000001018 9 7 0.000000448 -0.000003321 -0.000001636 10 6 0.000002904 -0.000002180 -0.000000175 11 6 0.000001148 -0.000001267 -0.000000021 12 6 0.000001446 0.000000569 0.000000809 13 6 -0.000000178 0.000000580 -0.000000302 14 6 -0.000000962 0.000000911 0.000000653 15 6 -0.000001560 0.000001106 0.000000445 16 6 0.000000076 0.000002231 0.000001031 17 6 0.000000249 0.000001395 0.000000480 18 6 -0.000000175 0.000000264 0.000000978 19 6 -0.000000684 -0.000002719 -0.000001688 20 6 -0.000000413 -0.000000395 0.000000010 21 6 0.000000413 -0.000000019 -0.000000281 22 6 0.000000061 -0.000001308 -0.000000116 23 6 0.000000186 -0.000001558 -0.000001160 24 6 -0.000000413 -0.000001674 -0.000001911 25 6 -0.000000485 -0.000001334 -0.000000712 26 6 -0.000000907 0.000000728 -0.000000031 27 6 -0.000001117 -0.000000146 -0.000000234 28 6 -0.000000839 0.000000013 -0.000000004 29 6 -0.000001385 0.000000771 0.000000391 30 6 -0.000000387 0.000001505 0.000000682 31 6 0.000000268 0.000001266 0.000001042 32 1 0.000002485 -0.000002424 -0.000000959 33 1 0.000001603 0.000000020 0.000000507 34 1 -0.000000327 -0.000000365 0.000000186 35 1 -0.000000290 0.000001546 0.000001288 36 1 0.000000537 0.000001482 0.000001032 37 1 0.000001027 0.000000235 0.000000315 38 1 0.000000898 -0.000000987 -0.000000499 39 1 -0.000000995 -0.000002116 -0.000001649 40 1 -0.000000886 -0.000000730 -0.000000842 41 1 -0.000001032 -0.000000701 -0.000000699 42 1 -0.000000959 0.000000911 0.000000159 43 1 0.000000002 0.000001941 0.000001195 44 1 0.000001793 0.000000576 0.000000896 45 1 0.000001164 0.000000286 0.000000441 46 1 -0.000002231 0.000000683 -0.000000111 47 1 -0.000001935 0.000001999 0.000000691 48 1 -0.000001858 0.000001522 0.000000506 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003321 RMS 0.000001123 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000000893 RMS 0.000000221 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 43 42 45 44 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 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= 5.59D-11 DEPred=-1.62D-12 R=-3.45D+01 Trust test=-3.45D+01 RLast= 6.55D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 -1 0 0 -1 -1 ITU= -1 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 1 -1 0 ITU= 0 0 0 0 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 0 -1 ITU= 0 0 0 -1 0 0 0 -1 0 0 0 0 0 0 -1 0 1 -1 1 1 ITU= 1 0 -1 0 0 Eigenvalues --- 0.00000 0.00019 0.00077 0.00325 0.00562 Eigenvalues --- 0.00629 0.00887 0.01028 0.01206 0.01372 Eigenvalues --- 0.01566 0.01747 0.01852 0.01920 0.01994 Eigenvalues --- 0.02089 0.02133 0.02134 0.02166 0.02177 Eigenvalues --- 0.02191 0.02212 0.02239 0.02258 0.02286 Eigenvalues --- 0.02300 0.02367 0.02507 0.02585 0.02677 Eigenvalues --- 0.02756 0.03228 0.03999 0.04316 0.04636 Eigenvalues --- 0.04910 0.05066 0.05301 0.05417 0.05580 Eigenvalues --- 0.05680 0.05860 0.06452 0.06964 0.07299 Eigenvalues --- 0.08266 0.08461 0.09096 0.09307 0.10561 Eigenvalues --- 0.12614 0.13664 0.14405 0.14921 0.15312 Eigenvalues --- 0.15569 0.15609 0.15820 0.15867 0.15983 Eigenvalues --- 0.15998 0.16010 0.16130 0.16285 0.17907 Eigenvalues --- 0.19181 0.19981 0.20389 0.20638 0.21554 Eigenvalues --- 0.21857 0.21981 0.22162 0.22353 0.22939 Eigenvalues --- 0.23312 0.23382 0.24279 0.24796 0.24830 Eigenvalues --- 0.24999 0.25533 0.25566 0.26416 0.28625 Eigenvalues --- 0.28747 0.29292 0.29711 0.30512 0.30961 Eigenvalues --- 0.31481 0.32758 0.33709 0.33912 0.34464 Eigenvalues --- 0.34556 0.34713 0.34818 0.35265 0.35366 Eigenvalues --- 0.35502 0.35551 0.35578 0.35606 0.35658 Eigenvalues --- 0.35824 0.35959 0.36246 0.36432 0.37332 Eigenvalues --- 0.38093 0.39439 0.39949 0.40411 0.41629 Eigenvalues --- 0.42951 0.43399 0.43750 0.44268 0.44986 Eigenvalues --- 0.45693 0.46271 0.46637 0.47098 0.47541 Eigenvalues --- 0.47863 0.49127 0.49776 0.49944 0.51020 Eigenvalues --- 0.52563 0.53083 0.53276 0.55991 0.59047 Eigenvalues --- 0.62120 0.65602 1.27798 Eigenvalue 1 is 1.24D-07 Eigenvector: D34 D33 D37 D36 D68 1 0.22176 0.21638 0.20264 0.19726 -0.19648 D35 D64 D93 D38 D66 1 0.19476 -0.18897 0.17805 0.17564 -0.17377 En-DIIS/RFO-DIIS IScMMF= 0 using points: 85 84 83 82 81 RFO step: Lambda=-2.58211733D-11. DidBck=T Rises=F RFO-DIIS coefs: 0.01299 0.30953 0.39887 0.13937 0.13923 Iteration 1 RMS(Cart)= 0.00001317 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27539 0.00000 0.00000 0.00000 0.00000 3.27539 R2 3.24657 0.00000 0.00000 0.00000 0.00000 3.24657 R3 2.55986 0.00000 0.00000 0.00000 0.00000 2.55986 R4 2.54146 0.00000 0.00000 0.00000 0.00000 2.54146 R5 2.65406 0.00000 0.00000 0.00000 0.00000 2.65406 R6 1.84110 0.00000 0.00000 0.00000 0.00000 1.84110 R7 2.55558 0.00000 0.00000 0.00000 0.00000 2.55558 R8 2.54013 0.00000 0.00000 0.00000 0.00000 2.54013 R9 2.73568 0.00000 0.00000 0.00000 0.00000 2.73568 R10 2.49454 0.00000 0.00000 0.00000 0.00000 2.49454 R11 2.56897 0.00000 0.00000 0.00000 0.00000 2.56897 R12 2.49730 0.00000 0.00000 0.00000 0.00000 2.49730 R13 2.46222 0.00000 0.00000 0.00000 0.00000 2.46222 R14 2.60716 0.00000 0.00000 0.00000 0.00000 2.60716 R15 2.19181 0.00000 0.00000 0.00000 0.00000 2.19182 R16 2.04249 0.00000 0.00000 0.00000 0.00000 2.04249 R17 2.04181 0.00000 0.00000 0.00000 0.00000 2.04181 R18 2.93579 0.00000 0.00000 0.00000 0.00000 2.93579 R19 2.06050 0.00000 0.00000 0.00000 0.00000 2.06050 R20 2.06040 0.00000 0.00000 0.00000 0.00000 2.06040 R21 2.95522 0.00000 0.00000 0.00000 0.00000 2.95522 R22 2.88413 0.00000 0.00000 0.00000 0.00000 2.88413 R23 2.90170 0.00000 0.00000 0.00000 0.00000 2.90171 R24 2.84683 0.00000 0.00000 0.00000 0.00000 2.84683 R25 2.06379 0.00000 0.00000 0.00000 0.00000 2.06379 R26 2.06364 0.00000 0.00000 0.00000 0.00000 2.06364 R27 2.06424 0.00000 0.00000 0.00000 0.00000 2.06424 R28 2.06410 0.00000 0.00000 0.00000 0.00000 2.06410 R29 2.58135 0.00000 0.00000 0.00000 0.00000 2.58135 R30 2.04049 0.00000 0.00000 0.00000 0.00000 2.04049 R31 2.78674 0.00000 0.00000 0.00000 0.00000 2.78674 R32 2.71258 0.00000 0.00000 0.00000 0.00000 2.71259 R33 2.64609 0.00000 0.00000 0.00000 0.00000 2.64609 R34 2.64535 0.00000 0.00000 0.00000 0.00000 2.64535 R35 2.61841 0.00000 0.00000 0.00000 0.00000 2.61841 R36 2.04922 0.00000 0.00000 0.00000 0.00000 2.04922 R37 2.64503 0.00000 0.00000 0.00000 0.00000 2.64503 R38 2.04820 0.00000 0.00000 0.00000 0.00000 2.04820 R39 2.64400 0.00000 0.00000 0.00000 0.00000 2.64400 R40 2.61939 0.00000 0.00000 0.00000 0.00000 2.61939 R41 2.04843 0.00000 0.00000 0.00000 0.00000 2.04843 R42 2.04765 0.00000 0.00000 0.00000 0.00000 2.04765 R43 2.63380 0.00000 0.00000 0.00000 0.00000 2.63380 R44 2.63595 0.00000 0.00000 0.00000 0.00000 2.63594 R45 2.61785 0.00000 0.00000 0.00000 0.00000 2.61785 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61717 0.00000 0.00000 0.00000 0.00000 2.61717 R48 2.62747 0.00000 0.00000 0.00000 0.00000 2.62746 R49 2.04688 0.00000 0.00000 0.00000 0.00000 2.04688 R50 2.61597 0.00000 0.00000 0.00000 0.00000 2.61597 R51 2.04730 0.00000 0.00000 0.00000 0.00000 2.04730 A1 1.56333 0.00000 0.00000 0.00000 0.00000 1.56332 A2 1.86063 0.00000 0.00000 0.00000 0.00000 1.86064 A3 1.91280 0.00000 0.00000 0.00000 0.00000 1.91280 A4 2.11298 0.00000 0.00000 0.00000 0.00000 2.11298 A5 2.25553 0.00000 0.00000 0.00000 0.00000 2.25553 A6 1.78837 0.00000 0.00000 0.00000 0.00000 1.78838 A7 1.78572 0.00000 0.00000 0.00000 0.00000 1.78572 A8 1.95767 0.00000 0.00000 0.00000 0.00000 1.95767 A9 2.00894 0.00000 0.00000 0.00000 0.00000 2.00894 A10 2.12277 0.00000 0.00000 0.00000 0.00000 2.12277 A11 2.15146 0.00000 0.00000 0.00000 0.00000 2.15146 A12 1.92894 0.00000 0.00000 0.00000 0.00000 1.92894 A13 2.14437 0.00000 0.00000 0.00000 0.00000 2.14437 A14 2.20985 0.00000 0.00000 0.00000 0.00000 2.20985 A15 1.95449 0.00000 0.00000 0.00000 0.00000 1.95449 A16 1.90065 0.00000 0.00000 0.00000 0.00000 1.90065 A17 1.86028 0.00000 0.00000 0.00000 0.00000 1.86028 A18 1.93134 0.00000 0.00000 0.00000 0.00000 1.93133 A19 1.91787 0.00000 0.00000 0.00000 0.00000 1.91787 A20 1.89709 0.00000 0.00000 0.00000 0.00000 1.89709 A21 1.91354 0.00000 0.00000 0.00000 0.00000 1.91354 A22 1.92945 0.00000 0.00000 0.00000 0.00000 1.92945 A23 1.86963 0.00000 0.00000 0.00000 0.00000 1.86964 A24 1.91501 0.00000 0.00000 0.00000 0.00000 1.91501 A25 1.90809 0.00000 0.00000 0.00000 0.00000 1.90809 A26 1.92754 0.00000 0.00000 0.00000 0.00000 1.92754 A27 1.94412 0.00000 0.00000 0.00000 0.00000 1.94412 A28 1.92663 0.00000 0.00000 0.00000 0.00000 1.92663 A29 1.88489 0.00000 0.00000 0.00000 0.00000 1.88490 A30 1.91484 0.00000 0.00000 0.00000 0.00000 1.91484 A31 1.90223 0.00000 0.00000 0.00000 0.00000 1.90223 A32 1.88995 0.00000 0.00000 0.00000 0.00000 1.88994 A33 1.92285 0.00000 0.00000 0.00000 0.00000 1.92285 A34 1.92531 0.00000 0.00000 0.00000 0.00000 1.92531 A35 1.92877 0.00000 0.00000 0.00000 0.00000 1.92877 A36 1.89867 0.00000 0.00000 0.00000 0.00000 1.89867 A37 1.89667 0.00000 0.00000 0.00000 0.00000 1.89667 A38 1.89083 0.00000 0.00000 0.00000 0.00000 1.89083 A39 1.98477 0.00000 0.00000 0.00000 0.00000 1.98477 A40 2.14639 0.00000 0.00000 0.00000 0.00000 2.14639 A41 2.15193 0.00000 0.00000 0.00000 0.00000 2.15193 A42 1.92595 0.00000 0.00000 0.00000 0.00000 1.92595 A43 2.10973 0.00000 0.00000 0.00000 0.00000 2.10973 A44 2.24729 0.00000 0.00000 0.00000 0.00000 2.24729 A45 1.99295 0.00000 0.00000 0.00000 0.00000 1.99295 A46 2.08175 0.00000 0.00000 0.00000 0.00000 2.08175 A47 2.20844 0.00000 0.00000 0.00000 0.00000 2.20844 A48 2.11336 0.00000 0.00000 0.00000 0.00000 2.11336 A49 2.09043 0.00000 0.00000 0.00000 0.00000 2.09043 A50 2.07939 0.00000 0.00000 0.00000 0.00000 2.07939 A51 2.10631 0.00000 0.00000 0.00000 0.00000 2.10631 A52 2.10029 0.00000 0.00000 0.00000 0.00000 2.10029 A53 2.07645 0.00000 0.00000 0.00000 0.00000 2.07645 A54 2.08794 0.00000 0.00000 0.00000 0.00000 2.08794 A55 2.09921 0.00000 0.00000 0.00000 0.00000 2.09922 A56 2.09599 0.00000 0.00000 0.00000 0.00000 2.09599 A57 2.09185 0.00000 0.00000 0.00000 0.00000 2.09185 A58 2.09286 0.00000 0.00000 0.00000 0.00000 2.09286 A59 2.09847 0.00000 0.00000 0.00000 0.00000 2.09847 A60 2.08788 0.00000 0.00000 0.00000 0.00000 2.08788 A61 2.09572 0.00000 0.00000 0.00000 0.00000 2.09572 A62 2.09958 0.00000 0.00000 0.00000 0.00000 2.09958 A63 2.10633 0.00000 0.00000 0.00000 0.00000 2.10633 A64 2.08526 0.00000 0.00000 0.00000 0.00000 2.08526 A65 2.09157 0.00000 0.00000 0.00000 0.00000 2.09157 A66 2.09924 0.00000 0.00000 0.00000 0.00000 2.09924 A67 2.13976 0.00000 0.00000 0.00000 0.00000 2.13976 A68 2.04377 0.00000 0.00000 0.00000 0.00000 2.04377 A69 2.09303 0.00000 0.00000 0.00000 0.00000 2.09304 A70 2.08884 0.00000 0.00000 0.00000 0.00000 2.08884 A71 2.10130 0.00000 0.00000 0.00000 0.00000 2.10130 A72 2.06891 0.00000 0.00000 0.00000 0.00000 2.06891 A73 2.07603 0.00000 0.00000 0.00000 0.00000 2.07603 A74 2.13824 0.00000 0.00000 0.00000 0.00000 2.13824 A75 2.06201 0.00000 0.00000 0.00000 0.00000 2.06201 A76 2.10255 0.00000 0.00000 0.00000 0.00000 2.10255 A77 2.11863 0.00000 0.00000 0.00000 0.00000 2.11863 A78 2.08163 0.00000 0.00000 0.00000 0.00000 2.08163 A79 2.11828 0.00000 0.00000 0.00000 0.00000 2.11828 A80 2.08327 0.00000 0.00000 0.00000 0.00000 2.08327 A81 2.08377 0.00000 0.00000 0.00000 0.00000 2.08377 A82 2.05169 0.00000 0.00000 0.00000 0.00000 2.05169 A83 2.14768 0.00000 0.00000 0.00000 0.00000 2.14768 A84 3.14150 0.00000 0.00000 0.00000 0.00000 3.14150 A85 3.14190 0.00000 0.00000 0.00000 0.00000 3.14189 D1 0.00025 0.00000 0.00001 0.00000 0.00001 0.00026 D2 3.12763 0.00000 -0.00001 0.00000 -0.00001 3.12762 D3 0.00807 0.00000 0.00000 0.00000 0.00000 0.00807 D4 -3.11309 0.00000 0.00000 0.00000 0.00000 -3.11309 D5 1.26435 0.00000 -0.00001 0.00000 0.00000 1.26435 D6 -0.84909 0.00000 -0.00001 0.00000 0.00000 -0.84909 D7 -2.95012 0.00000 -0.00001 0.00000 0.00000 -2.95012 D8 0.00508 0.00000 0.00000 0.00000 0.00000 0.00508 D9 3.08667 0.00000 0.00000 0.00000 0.00000 3.08667 D10 -0.00609 0.00000 0.00000 0.00000 0.00000 -0.00609 D11 -3.14016 0.00000 0.00000 0.00000 0.00000 -3.14016 D12 -3.08131 0.00000 0.00000 0.00000 0.00000 -3.08131 D13 0.06780 0.00000 0.00001 0.00000 0.00000 0.06780 D14 -1.58267 0.00000 0.00001 0.00000 0.00001 -1.58267 D15 2.55889 0.00000 0.00001 0.00000 0.00001 2.55889 D16 0.51518 0.00000 0.00001 0.00000 0.00001 0.51519 D17 1.48592 0.00000 0.00001 0.00000 0.00000 1.48592 D18 -0.65571 0.00000 0.00001 0.00000 0.00000 -0.65570 D19 -2.69942 0.00000 0.00001 0.00000 0.00000 -2.69941 D20 -0.00262 0.00000 0.00000 0.00000 0.00000 -0.00262 D21 3.13199 0.00000 0.00000 0.00000 0.00000 3.13200 D22 -0.00086 0.00000 0.00000 0.00000 0.00000 -0.00086 D23 -3.13534 0.00000 0.00000 0.00000 0.00000 -3.13534 D24 0.00412 0.00000 0.00000 0.00000 0.00000 0.00412 D25 3.13784 0.00000 0.00000 0.00000 0.00000 3.13784 D26 -0.00852 0.00000 -0.00001 0.00000 -0.00001 -0.00853 D27 -3.13584 0.00000 0.00001 0.00000 0.00001 -3.13583 D28 0.01515 0.00000 0.00000 0.00000 0.00000 0.01515 D29 -3.13630 0.00000 0.00000 0.00000 0.00000 -3.13630 D30 0.95264 0.00000 0.00001 0.00000 0.00001 0.95265 D31 3.07478 0.00000 0.00000 0.00000 0.00000 3.07478 D32 -1.09210 0.00000 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-1.06626 0.00000 0.00000 0.00000 0.00000 -1.06626 D52 -2.13105 0.00000 0.00000 0.00000 0.00000 -2.13105 D53 1.04243 0.00000 0.00001 0.00000 0.00001 1.04244 D54 1.00703 0.00000 0.00001 0.00000 0.00001 1.00704 D55 3.10350 0.00000 0.00001 0.00000 0.00001 3.10351 D56 -1.08917 0.00000 0.00001 0.00000 0.00001 -1.08916 D57 -1.13156 0.00000 0.00001 0.00000 0.00001 -1.13154 D58 0.96491 0.00000 0.00001 0.00000 0.00002 0.96493 D59 3.05542 0.00000 0.00001 0.00000 0.00001 3.05544 D60 3.08499 0.00000 0.00001 0.00001 0.00002 3.08501 D61 -1.10172 0.00000 0.00001 0.00001 0.00002 -1.10170 D62 0.98879 0.00000 0.00001 0.00001 0.00002 0.98881 D63 2.36966 0.00000 0.00001 0.00000 0.00002 2.36968 D64 -0.78750 0.00000 0.00000 0.00000 0.00000 -0.78751 D65 -1.76459 0.00000 0.00001 0.00000 0.00002 -1.76457 D66 1.36143 0.00000 0.00000 0.00000 0.00000 1.36143 D67 0.30963 0.00000 0.00001 0.00000 0.00001 0.30965 D68 -2.84753 0.00000 0.00000 0.00000 0.00000 -2.84754 D69 -0.01466 0.00000 0.00000 0.00000 0.00000 -0.01466 D70 3.13763 0.00000 0.00001 0.00000 0.00000 3.13764 D71 3.10444 0.00000 0.00000 0.00000 0.00000 3.10444 D72 -0.02645 0.00000 0.00001 0.00000 0.00000 -0.02645 D73 2.83197 0.00000 -0.00001 0.00000 0.00000 2.83197 D74 -0.30741 0.00000 -0.00001 0.00000 -0.00001 -0.30741 D75 -0.32081 0.00000 -0.00001 0.00000 -0.00001 -0.32082 D76 2.82300 0.00000 -0.00001 0.00000 -0.00001 2.82299 D77 3.13260 0.00000 -0.00001 0.00000 -0.00001 3.13259 D78 -0.02754 0.00000 -0.00001 0.00000 -0.00001 -0.02754 D79 -0.01120 0.00000 -0.00001 0.00000 -0.00001 -0.01121 D80 3.11185 0.00000 -0.00001 0.00000 -0.00001 3.11185 D81 -3.13623 0.00000 0.00001 0.00000 0.00001 -3.13623 D82 -0.00115 0.00000 0.00001 0.00000 0.00001 -0.00115 D83 0.00753 0.00000 0.00000 0.00000 0.00000 0.00754 D84 -3.14058 0.00000 0.00001 0.00000 0.00001 -3.14057 D85 0.00727 0.00000 0.00000 0.00000 0.00000 0.00728 D86 3.13921 0.00000 0.00000 0.00000 0.00000 3.13921 D87 -3.11603 0.00000 0.00000 0.00000 0.00000 -3.11603 D88 0.01590 0.00000 0.00000 0.00000 0.00000 0.01590 D89 3.13797 0.00000 0.00001 0.00000 0.00000 3.13797 D90 0.00040 0.00000 0.00000 0.00000 0.00000 0.00040 D91 0.00602 0.00000 0.00001 0.00000 0.00001 0.00603 D92 -3.13155 0.00000 0.00001 0.00000 0.00001 -3.13155 D93 -3.14158 0.00000 -0.00001 0.00000 -0.00001 -3.14158 D94 0.00318 0.00000 -0.00001 0.00000 -0.00001 0.00317 D95 -0.00401 0.00000 -0.00001 0.00000 0.00000 -0.00401 D96 3.14075 0.00000 -0.00001 0.00000 -0.00001 3.14074 D97 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00002 D98 -3.13507 0.00000 0.00000 0.00000 0.00000 -3.13507 D99 3.13840 0.00000 0.00000 0.00000 0.00000 3.13841 D100 0.00335 0.00000 0.00000 0.00000 0.00000 0.00335 D101 -3.10966 0.00000 0.00001 0.00000 0.00001 -3.10965 D102 0.02719 0.00000 0.00000 0.00000 0.00001 0.02720 D103 0.00175 0.00000 0.00000 0.00000 0.00000 0.00176 D104 3.13861 0.00000 0.00000 0.00000 0.00000 3.13861 D105 -0.02214 0.00000 -0.00001 0.00000 -0.00001 -0.02215 D106 3.10872 0.00000 -0.00001 0.00000 -0.00001 3.10871 D107 -3.13279 0.00000 0.00000 0.00000 0.00000 -3.13280 D108 -0.00193 0.00000 0.00000 0.00000 0.00000 -0.00194 D109 3.13917 0.00000 0.00000 0.00000 0.00000 3.13917 D110 -0.00043 0.00000 0.00000 0.00000 0.00000 -0.00043 D111 0.00235 0.00000 0.00000 0.00000 0.00000 0.00235 D112 -3.13725 0.00000 0.00000 0.00000 0.00000 -3.13725 D113 -3.14042 0.00000 0.00000 0.00000 0.00000 -3.14042 D114 0.00062 0.00000 0.00000 0.00000 0.00000 0.00062 D115 -0.00083 0.00000 0.00000 0.00000 0.00000 -0.00083 D116 3.14022 0.00000 0.00000 0.00000 0.00000 3.14022 D117 0.00069 0.00000 0.00000 0.00000 0.00000 0.00069 D118 3.14116 0.00000 0.00000 0.00000 0.00000 3.14116 D119 -3.14036 0.00000 0.00000 0.00000 0.00000 -3.14035 D120 0.00012 0.00000 0.00000 0.00000 0.00000 0.00012 D121 3.13176 0.00000 0.00000 0.00000 0.00000 3.13176 D122 0.00071 0.00000 0.00000 0.00000 0.00000 0.00072 D123 -0.00874 0.00000 0.00000 0.00000 0.00000 -0.00873 D124 -3.13978 0.00000 0.00000 0.00000 0.00000 -3.13978 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000072 0.000006 NO RMS Displacement 0.000013 0.000004 NO Predicted change in Energy=-5.024668D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992904 7.927689 6.677244 2 9 0 -2.007024 10.812338 2.835656 3 9 0 2.412031 9.469454 -0.000112 4 8 0 1.072983 8.393432 4.471210 5 7 0 1.117254 11.169695 5.084435 6 7 0 2.151767 10.906547 5.914740 7 7 0 2.699660 12.550846 4.462364 8 7 0 -0.511388 7.358184 6.486225 9 7 0 3.789807 4.281902 11.978591 10 6 0 3.071515 11.759320 5.503175 11 6 0 1.464073 12.145309 4.227283 12 6 0 -0.104886 10.396142 5.145312 13 6 0 -0.064485 9.169023 4.193430 14 6 0 -1.365200 8.319447 4.372161 15 6 0 -1.373767 7.104243 3.433536 16 6 0 -1.499386 7.859310 5.800359 17 6 0 -2.209266 7.235656 8.040536 18 6 0 -0.890949 7.007099 7.765327 19 6 0 2.997861 4.744251 11.268432 20 6 0 0.109683 6.428973 8.681393 21 6 0 -0.108392 6.398454 10.064219 22 6 0 0.832830 5.843613 10.916359 23 6 0 2.017517 5.316174 10.389619 24 6 0 2.251282 5.348919 9.010531 25 6 0 1.300598 5.902589 8.167335 26 6 0 0.062454 9.652386 2.751353 27 6 0 1.187979 9.325463 1.997132 28 6 0 1.313255 9.799688 0.701564 29 6 0 0.352936 10.600275 0.105804 30 6 0 -0.775604 10.932583 0.846861 31 6 0 -0.899271 10.457747 2.141293 32 1 0 4.042592 11.816646 5.974270 33 1 0 0.794606 12.524705 3.468796 34 1 0 0.904677 7.946525 5.320413 35 1 0 -2.219800 8.957039 4.135846 36 1 0 -2.757783 7.022037 8.945754 37 1 0 -1.011566 6.825579 10.485835 38 1 0 0.658247 5.825461 11.985913 39 1 0 3.169998 4.940423 8.605430 40 1 0 1.475414 5.924255 7.098181 41 1 0 1.961291 8.705443 2.430140 42 1 0 0.485438 10.953813 -0.909426 43 1 0 -1.558932 11.555857 0.432551 44 1 0 -0.946215 11.045169 4.900706 45 1 0 -0.210282 10.061439 6.177616 46 1 0 -0.494593 6.482325 3.614662 47 1 0 -2.270375 6.502888 3.599942 48 1 0 -1.365044 7.426653 2.389963 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.904178 0.000000 3 F 8.727970 5.419683 0.000000 4 O 4.649187 4.244124 4.789947 0.000000 5 N 5.471841 3.865984 5.515423 2.843526 0.000000 6 N 5.993551 5.175440 6.092491 3.092459 1.352357 7 N 7.660584 5.274605 5.430598 4.464330 2.190560 8 N 2.553184 5.243546 7.421348 2.764463 4.375513 9 N 9.348862 12.642908 13.126244 8.980345 10.105129 10 C 7.268907 5.814120 5.997047 4.048244 2.083779 11 C 6.607214 3.970132 5.092120 3.780083 1.344178 12 C 4.096428 3.020904 5.802500 2.419222 1.447659 13 C 4.035577 2.884007 4.879466 1.404470 2.488592 14 C 2.848913 2.997882 5.891245 2.441315 3.846275 15 C 3.717703 3.808996 5.631734 2.953872 5.045648 16 C 1.733263 4.215156 7.178942 2.944318 4.279954 17 C 1.718012 6.318571 9.539301 4.985348 5.939775 18 C 2.539611 6.326700 8.790615 4.078009 5.342965 19 C 8.191614 11.531794 12.233185 7.951346 9.113991 20 C 3.986077 7.607036 9.482292 4.744754 6.035541 21 C 4.704313 8.679822 10.820089 6.054530 7.004655 22 C 6.078627 9.902058 11.610768 6.935358 7.903124 23 C 6.760625 10.171879 11.196066 6.737153 7.951048 24 C 6.292517 9.279612 9.909407 5.591323 7.112080 25 C 4.975496 7.966983 8.981370 4.462898 6.105759 26 C 5.265208 2.373886 3.622780 2.358822 2.976256 27 C 6.429386 3.622425 2.346917 2.646312 3.596893 28 C 7.599746 4.074808 1.344884 4.030572 4.596183 29 C 7.843544 3.614757 2.351563 4.944227 5.069042 30 C 6.923812 2.342254 3.608203 4.795880 4.647168 31 C 5.599942 1.354619 4.065349 3.685064 3.638040 32 H 8.069471 6.888933 6.622784 4.774532 3.125372 33 H 6.765495 3.343979 4.897341 4.260251 2.133177 34 H 4.127043 4.781727 5.735801 0.974268 3.238781 35 H 2.848852 2.275501 6.230777 3.357460 4.114803 36 H 2.453899 7.229337 10.618161 6.047895 6.865039 37 H 4.432348 8.683918 11.343112 6.555855 7.251093 38 H 6.777333 10.756386 12.649872 7.952186 8.740820 39 H 7.114986 9.724776 9.754076 5.780357 7.444125 40 H 4.914957 7.361376 7.989459 3.627639 5.630106 41 H 6.571670 4.511206 2.587084 2.247756 3.718901 42 H 8.877716 4.500891 2.596523 5.987653 6.030934 43 H 7.363156 2.555096 4.506531 5.765299 5.380625 44 H 4.130824 2.333229 6.146439 3.360555 2.075372 45 H 3.541964 3.867924 6.737306 2.709398 2.045881 46 H 4.208330 4.652238 5.517064 2.615971 5.170080 47 H 3.467261 4.384616 6.609526 3.938440 5.954733 48 H 4.613215 3.474716 4.914448 3.348168 5.237591 6 7 8 9 10 6 N 0.000000 7 N 2.261260 0.000000 8 N 4.473240 6.431996 0.000000 9 N 9.129041 11.227534 7.624295 0.000000 10 C 1.320054 1.359440 5.759651 9.917598 0.000000 11 C 2.203398 1.321513 5.649941 11.283838 2.088243 12 C 2.438240 3.602033 3.345516 9.962242 3.475031 13 C 3.300557 4.376019 2.955633 9.967360 4.273122 14 C 4.630518 5.868216 2.474326 10.036615 5.726811 15 C 5.748329 6.878719 3.182310 10.375262 6.761189 16 C 4.757064 6.436826 1.302951 8.885042 6.015940 17 C 6.083836 8.071685 2.305143 7.760272 7.401917 18 C 5.280956 7.384793 1.379649 6.862053 6.588024 19 C 8.206814 10.361197 6.482050 1.159859 9.080463 20 C 5.645631 7.873088 2.463316 5.387461 6.876490 21 C 6.530651 8.781677 3.726329 4.831209 7.723588 22 C 7.238031 9.493475 4.871029 3.508703 8.325254 23 C 7.162042 9.377534 5.079532 2.595297 8.154899 24 C 6.362473 8.529631 4.247541 3.509269 7.353065 25 C 5.553222 7.738443 2.868480 4.832024 6.673470 26 C 3.993139 4.275918 4.420625 11.308279 4.589786 27 C 4.333171 4.331933 5.187484 11.482010 4.665159 28 C 5.394946 4.861543 6.538544 12.796507 5.476048 29 C 6.088787 5.318971 7.208882 13.881534 6.153509 30 C 5.852655 5.269544 6.681958 13.747362 6.096317 31 C 4.873311 4.766627 5.351279 12.526011 5.363160 32 H 2.099296 2.151366 6.393646 9.637850 1.080837 33 H 3.231557 2.148742 6.124005 12.220133 3.147829 34 H 3.266526 5.015773 1.926267 8.129254 4.389304 35 H 5.106432 6.101077 3.316518 10.930734 6.141692 36 H 6.955584 8.969514 3.347920 7.718639 8.262802 37 H 6.896078 9.101323 4.065800 5.634874 8.114201 38 H 8.056500 10.295726 5.827852 3.491318 9.113751 39 H 6.623538 8.677831 4.887658 3.492281 7.492066 40 H 5.165387 7.235883 2.525475 5.645541 6.256162 41 H 4.125964 4.411603 4.937719 10.681016 4.472394 42 H 7.024822 6.025729 8.283590 14.884026 6.961184 43 H 6.651713 5.946847 7.440751 14.657096 6.869764 44 H 3.262664 3.968829 4.036930 10.875116 4.124940 45 H 2.522417 4.196069 2.737425 9.113456 3.756043 46 H 5.645115 6.910050 3.002213 9.651594 6.643063 47 H 6.656264 7.875456 3.486574 10.576405 7.732281 48 H 6.074675 6.861051 4.184828 11.331537 6.938815 11 12 13 14 15 11 C 0.000000 12 C 2.522696 0.000000 13 C 3.346029 1.553554 0.000000 14 C 4.760567 2.549278 1.563836 0.000000 15 C 5.839153 3.921331 2.560268 1.535517 0.000000 16 C 5.443018 2.968035 2.521212 1.506480 2.487520 17 C 7.220734 4.774872 4.810220 3.917145 4.683992 18 C 6.668215 4.355225 4.256220 3.668889 4.359698 19 C 10.329857 8.891766 8.888882 8.909370 9.277192 20 C 7.372243 5.318679 5.261181 4.931395 5.495145 21 C 8.340792 6.338546 6.491852 6.137532 6.787140 22 C 9.211600 7.410115 7.553892 7.334004 7.902588 23 C 9.215084 7.603514 7.587617 7.528095 7.942612 24 C 8.348058 6.779816 6.569660 6.589192 6.879318 25 C 7.383921 5.594643 5.322120 5.229821 5.568218 26 C 3.218317 2.512412 1.526217 2.538098 3.003521 27 C 3.605736 3.567757 2.533153 3.629264 3.682338 28 C 4.237378 4.702528 3.806446 4.778966 4.684995 29 C 4.539641 5.064376 4.351024 5.133806 5.126162 30 C 4.232506 4.383413 3.849072 4.427623 4.658849 31 C 3.575558 3.107889 2.562995 3.125091 3.625056 32 H 3.131892 4.461679 5.200902 6.636367 7.615708 33 H 1.080477 2.854921 3.538889 4.813006 5.838192 34 H 4.374659 2.655278 1.924543 2.488091 3.075882 35 H 4.872817 2.750073 2.166480 1.092112 2.154499 36 H 8.144688 5.732870 5.869240 4.953817 5.683907 37 H 8.578916 6.487848 6.781081 6.303468 7.067091 38 H 10.039232 8.262404 8.510261 8.263385 8.882991 39 H 8.601671 7.243076 6.914383 7.064446 7.216399 40 H 6.851547 5.129212 4.619241 4.608386 4.789554 41 H 3.912751 3.807848 2.725412 3.871173 3.833178 42 H 5.363130 6.108955 5.433878 6.185459 6.094026 43 H 4.887330 5.066488 4.698357 5.102196 5.371877 44 H 2.733732 1.090368 2.190344 2.807930 4.226853 45 H 3.309044 1.090314 2.180517 2.761891 4.198653 46 H 6.023376 4.220512 2.781782 2.169511 1.092032 47 H 6.795335 4.715394 3.510905 2.171532 1.092349 48 H 5.800462 4.242383 2.824854 2.173980 1.092277 16 17 18 19 20 16 C 0.000000 17 C 2.431310 0.000000 18 C 2.226558 1.365993 0.000000 19 C 7.734898 6.613666 5.702198 0.000000 20 C 3.596572 2.537511 1.474677 4.227603 0.000000 21 C 4.716934 3.034776 2.503547 3.719587 1.400248 22 C 5.972915 4.411631 3.775462 2.453551 2.420879 23 C 6.316443 5.202720 4.266768 1.435438 2.792165 24 C 5.538482 4.939347 3.764799 2.453797 2.421010 25 C 4.155869 3.756632 2.486851 3.720114 1.399861 26 C 3.866640 6.243136 5.748605 10.258998 6.749667 27 C 4.882220 7.240946 6.555061 10.498580 7.364219 28 C 6.137892 8.534806 7.909097 11.834442 8.745740 29 C 6.585737 8.991413 8.551401 12.879942 9.539374 30 C 5.874181 8.214111 7.955369 12.694236 9.079985 31 C 4.527779 6.848287 6.598243 11.451478 7.747382 32 H 6.812069 8.021262 7.118951 8.895976 7.198841 33 H 5.697762 7.609079 7.193417 11.234951 8.049735 34 H 2.453055 4.195360 3.175595 7.072122 3.772422 35 H 2.120049 4.267303 4.329116 9.790064 5.699089 36 H 3.489713 1.079779 2.208777 6.611397 2.940064 37 H 4.822889 2.753568 2.729224 4.584745 2.161136 38 H 6.859520 5.077133 4.648615 2.675367 3.403675 39 H 6.179926 5.875686 4.633381 2.675760 3.403980 40 H 3.778653 4.023018 2.686505 4.593609 2.150935 41 H 4.904141 7.143554 6.283619 9.740684 6.905717 42 H 7.650927 10.059221 9.629243 13.898602 10.611276 43 H 6.517773 8.773169 8.654883 13.585972 9.854573 44 H 3.356348 5.095706 4.951275 9.788015 6.059520 45 H 2.579435 3.930834 3.509007 8.030011 4.423358 46 H 2.771817 4.805827 4.202441 8.590596 5.102917 47 H 2.697432 4.501062 4.416727 9.468519 5.611710 48 H 3.440355 5.716482 5.412516 10.249753 6.538523 21 22 23 24 25 21 C 0.000000 22 C 1.385601 0.000000 23 C 2.407635 1.399689 0.000000 24 C 2.789237 2.426707 1.399143 0.000000 25 C 2.414395 2.789160 2.407571 1.386120 0.000000 26 C 8.005952 9.042541 8.998228 7.904942 6.702749 27 C 8.679047 9.581337 9.337900 8.132114 7.056923 28 C 10.062245 10.964641 10.698424 9.472495 8.421715 29 C 10.818417 11.820499 11.681155 10.510690 9.378411 30 C 10.293842 11.396467 11.419711 10.343348 9.121447 31 C 8.937344 10.064402 10.147823 9.122091 7.867788 32 H 7.957082 8.390705 8.114948 7.366082 6.877800 33 H 9.046875 10.005230 10.067583 9.182845 8.135399 34 H 5.091810 5.978462 5.818420 4.709339 3.526953 35 H 6.793379 8.061471 8.385727 7.534697 6.162448 36 H 2.942633 4.261979 5.272400 5.281501 4.281302 37 H 1.084398 2.133402 3.385691 3.873400 3.401978 38 H 2.146850 1.083862 2.157578 3.408483 3.872996 39 H 3.873211 3.408592 2.157019 1.083981 2.147638 40 H 3.395687 3.872712 3.390752 2.142443 1.083569 41 H 8.239232 9.026594 8.651220 7.392692 6.419339 42 H 11.896420 12.887358 12.720009 11.529899 10.419546 43 H 11.021429 12.176225 12.282826 11.252802 9.998162 44 H 6.996840 8.149188 8.469549 7.717636 6.493471 45 H 5.341678 6.429138 6.724700 6.024330 4.851574 46 H 6.461654 7.448811 7.319197 6.159533 4.928046 47 H 6.817034 7.974615 8.117513 7.145033 5.828661 48 H 7.844143 8.946289 8.938139 7.824750 6.542664 26 27 28 29 30 26 C 0.000000 27 C 1.393748 0.000000 28 C 2.405792 1.385308 0.000000 29 C 2.825208 2.428901 1.384949 0.000000 30 C 2.443018 2.785968 2.380735 1.390394 0.000000 31 C 1.394882 2.378962 2.720502 2.394065 1.384310 32 H 5.559920 5.492944 6.270472 7.037898 7.091326 33 H 3.049751 3.543401 3.918199 3.899771 3.446005 34 H 3.196775 3.609145 4.993486 5.876984 5.634940 35 H 2.758444 4.040147 4.998682 5.055732 4.099499 36 H 7.296785 8.316138 9.604965 10.031204 9.209422 37 H 8.304611 9.118416 10.487234 11.129027 10.480123 38 H 10.013862 10.597471 11.981655 12.807383 12.337630 39 H 8.132014 8.174753 9.462085 10.593083 10.567363 40 H 5.898333 6.137714 7.480774 8.486369 8.320423 41 H 2.146034 1.081634 2.145996 3.402901 3.867496 42 H 3.908187 3.404873 2.147690 1.083161 2.162226 43 H 3.410123 3.868862 3.377271 2.162207 1.083386 44 H 2.752630 3.992858 4.928409 4.987665 4.058995 45 H 3.461356 4.469143 5.690063 6.121638 5.430969 46 H 3.332401 3.678435 4.770676 5.476121 5.248284 47 H 4.010179 4.743010 5.666735 5.989936 5.425495 48 H 2.668753 3.205889 3.956674 4.270915 3.875584 31 32 33 34 35 31 C 0.000000 32 H 6.400026 0.000000 33 H 2.983923 4.162711 0.000000 34 H 4.434780 5.025124 4.939669 0.000000 35 H 2.823856 7.125638 4.718033 3.490945 0.000000 36 H 7.845945 8.835332 8.537908 5.235589 5.212377 37 H 9.101464 8.414838 9.218521 5.622286 6.806270 38 H 10.990928 9.137174 10.836963 6.999182 8.928241 39 H 9.422574 7.413964 9.463025 4.995966 8.072194 40 H 7.124775 6.524864 7.563192 2.752413 5.623861 41 H 3.367019 5.154828 4.126345 3.169553 4.522638 42 H 3.386795 7.796351 4.661771 6.930399 6.063018 43 H 2.135602 7.883890 3.961892 6.556511 4.572198 44 H 2.821636 5.160999 2.696265 3.633669 2.562678 45 H 4.113839 4.605327 3.796733 2.539841 3.070291 46 H 4.258939 7.389775 6.180103 2.647910 3.061401 47 H 4.432663 8.586444 6.758224 3.889096 2.512491 48 H 3.076738 7.833379 5.640754 3.742919 2.474024 36 37 38 39 40 36 H 0.000000 37 H 2.336604 0.000000 38 H 4.726904 2.457386 0.000000 39 H 6.291862 4.957340 4.303470 0.000000 40 H 4.747484 4.298099 4.956556 2.472113 0.000000 41 H 8.219290 8.790108 10.065040 7.332841 5.455427 42 H 11.095129 12.212097 13.878747 11.571526 9.507800 43 H 9.719433 11.124013 13.085622 11.529211 9.238659 44 H 5.985798 7.000206 8.945380 8.242337 6.075931 45 H 4.836353 5.447348 7.241145 6.598893 4.561283 46 H 5.816688 6.899138 8.475751 6.380789 4.040703 47 H 5.393031 7.007443 8.908437 7.556049 5.157851 48 H 6.714300 8.125847 9.936790 8.085789 5.700239 41 42 43 44 45 41 H 0.000000 42 H 4.287891 0.000000 43 H 4.950474 2.518494 0.000000 44 H 4.475668 5.984614 4.538791 0.000000 45 H 4.538505 7.176804 6.087521 1.771954 0.000000 46 H 3.518055 6.435995 6.082711 4.762081 4.411307 47 H 4.911892 6.909388 6.005915 4.906904 4.853007 48 H 3.563906 5.172147 4.573771 4.424128 4.756248 46 47 48 46 H 0.000000 47 H 1.775962 0.000000 48 H 1.774634 1.771162 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2319120 0.0729732 0.0655469 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.4769199410 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4344637232 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-13308.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= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 6.44D-15 for 910. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 1364 734. Iteration 1 A^-1*A deviation from unit magnitude is 6.44D-15 for 910. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2907 1511. Error on total polarization charges = 0.01037 SCF Done: E(RwB97XD) = -1794.99735037 A.U. after 3 cycles NFock= 3 Conv=0.48D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000145 0.000002140 0.000001160 2 9 0.000000475 0.000001810 0.000001162 3 9 -0.000001532 -0.000000514 -0.000000720 4 8 -0.000000291 -0.000000403 -0.000000370 5 7 0.000001193 -0.000000305 -0.000000180 6 7 0.000001684 -0.000001064 -0.000000302 7 7 0.000002244 -0.000001348 0.000000001 8 7 -0.000000135 0.000000319 0.000000570 9 7 -0.000000238 -0.000002993 -0.000002168 10 6 0.000002308 -0.000001812 -0.000000773 11 6 0.000001758 -0.000000803 -0.000000106 12 6 0.000001230 0.000000043 0.000000311 13 6 -0.000000139 0.000000717 0.000000279 14 6 -0.000000742 0.000001136 0.000000877 15 6 -0.000001768 0.000001452 0.000000328 16 6 -0.000000712 0.000000810 0.000000434 17 6 0.000000399 0.000001276 0.000000876 18 6 -0.000000192 0.000000411 0.000000285 19 6 -0.000000276 -0.000002448 -0.000001613 20 6 0.000000050 -0.000000425 -0.000000351 21 6 0.000000476 -0.000000385 0.000000028 22 6 0.000000842 -0.000001248 -0.000000710 23 6 0.000000069 -0.000001729 -0.000001151 24 6 -0.000000534 -0.000001657 -0.000000722 25 6 -0.000000670 -0.000001065 -0.000000812 26 6 -0.000000251 0.000000481 0.000000412 27 6 -0.000000763 -0.000000087 -0.000000145 28 6 -0.000001179 -0.000000014 -0.000000177 29 6 -0.000000721 0.000000754 0.000000217 30 6 -0.000000432 0.000001243 0.000000996 31 6 -0.000000211 0.000001547 0.000000704 32 1 0.000002232 -0.000002339 -0.000000970 33 1 0.000001636 0.000000079 0.000000340 34 1 -0.000000452 -0.000000301 -0.000000343 35 1 -0.000000249 0.000001874 0.000000993 36 1 0.000000488 0.000001502 0.000000983 37 1 0.000000880 0.000000183 0.000000282 38 1 0.000000854 -0.000001110 -0.000000506 39 1 -0.000001070 -0.000002246 -0.000001659 40 1 -0.000001007 -0.000000938 -0.000000855 41 1 -0.000001116 -0.000000579 -0.000000640 42 1 -0.000001001 0.000000791 0.000000280 43 1 -0.000000081 0.000001894 0.000001158 44 1 0.000001507 0.000000997 0.000000838 45 1 0.000001143 0.000000136 0.000000446 46 1 -0.000001943 0.000000796 0.000000058 47 1 -0.000001986 0.000001922 0.000000775 48 1 -0.000001923 0.000001498 0.000000478 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002993 RMS 0.000001087 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000000433 RMS 0.000000095 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 43 42 45 44 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 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= 1.14D-11 DEPred=-5.02D-11 R=-2.26D-01 Trust test=-2.26D-01 RLast= 7.26D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 -1 0 0 -1 ITU= -1 -1 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 1 -1 ITU= 0 0 0 0 0 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 0 ITU= -1 0 0 0 -1 0 0 0 -1 0 0 0 0 0 0 -1 0 1 -1 1 ITU= 1 1 0 -1 0 0 Eigenvalues --- 0.00000 0.00044 0.00231 0.00488 0.00708 Eigenvalues --- 0.00893 0.01316 0.01422 0.01530 0.01650 Eigenvalues --- 0.01686 0.01793 0.01899 0.01950 0.01992 Eigenvalues --- 0.02101 0.02122 0.02144 0.02175 0.02186 Eigenvalues --- 0.02219 0.02237 0.02250 0.02275 0.02300 Eigenvalues --- 0.02322 0.02417 0.02524 0.02799 0.02851 Eigenvalues --- 0.02965 0.03742 0.04086 0.04181 0.04800 Eigenvalues --- 0.04994 0.05403 0.05439 0.05630 0.05724 Eigenvalues --- 0.05842 0.06210 0.06774 0.07188 0.08184 Eigenvalues --- 0.08669 0.09109 0.10183 0.10387 0.10871 Eigenvalues --- 0.12504 0.13997 0.14300 0.14839 0.15176 Eigenvalues --- 0.15555 0.15670 0.15820 0.15879 0.15982 Eigenvalues --- 0.15997 0.16023 0.16084 0.16511 0.18222 Eigenvalues --- 0.18667 0.19415 0.20449 0.21463 0.21944 Eigenvalues --- 0.22012 0.22150 0.22366 0.22880 0.23459 Eigenvalues --- 0.23628 0.24540 0.24731 0.24885 0.25327 Eigenvalues --- 0.25520 0.25662 0.26038 0.26834 0.28241 Eigenvalues --- 0.28794 0.29217 0.30003 0.30859 0.31380 Eigenvalues --- 0.32982 0.33496 0.33588 0.34180 0.34289 Eigenvalues --- 0.34529 0.34687 0.34818 0.35287 0.35391 Eigenvalues --- 0.35501 0.35526 0.35577 0.35593 0.35651 Eigenvalues --- 0.35904 0.36056 0.36170 0.36633 0.37900 Eigenvalues --- 0.38308 0.39173 0.40482 0.40971 0.41954 Eigenvalues --- 0.42975 0.43240 0.44149 0.44641 0.45544 Eigenvalues --- 0.45678 0.46623 0.46739 0.47105 0.47600 Eigenvalues --- 0.48387 0.48513 0.49270 0.50288 0.51000 Eigenvalues --- 0.52708 0.53114 0.53575 0.56024 0.58991 Eigenvalues --- 0.63283 0.66593 1.27890 Eigenvalue 1 is 4.18D-07 Eigenvector: D7 D52 D50 D5 D34 1 0.24083 0.20635 0.19562 0.19393 0.16774 D27 D6 D45 D53 D33 1 -0.16639 0.15854 -0.15844 0.15275 0.15104 En-DIIS/RFO-DIIS IScMMF= 0 using points: 86 85 84 83 82 RFO step: Lambda=-5.40162745D-12. DidBck=T Rises=F RFO-DIIS coefs: 0.05551 0.01498 0.49075 0.29023 0.14852 Iteration 1 RMS(Cart)= 0.00000493 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27539 0.00000 0.00000 0.00000 0.00000 3.27539 R2 3.24657 0.00000 0.00000 0.00000 0.00000 3.24657 R3 2.55986 0.00000 0.00000 0.00000 0.00000 2.55986 R4 2.54146 0.00000 0.00000 0.00000 0.00000 2.54146 R5 2.65406 0.00000 0.00000 0.00000 0.00000 2.65407 R6 1.84110 0.00000 0.00000 0.00000 0.00000 1.84110 R7 2.55558 0.00000 0.00000 0.00000 0.00000 2.55558 R8 2.54013 0.00000 0.00000 0.00000 0.00000 2.54013 R9 2.73568 0.00000 0.00000 0.00000 0.00000 2.73568 R10 2.49454 0.00000 0.00000 0.00000 0.00000 2.49454 R11 2.56897 0.00000 0.00000 0.00000 0.00000 2.56897 R12 2.49730 0.00000 0.00000 0.00000 0.00000 2.49730 R13 2.46222 0.00000 0.00000 0.00000 0.00000 2.46222 R14 2.60716 0.00000 0.00000 0.00000 0.00000 2.60716 R15 2.19182 0.00000 0.00000 0.00000 0.00000 2.19181 R16 2.04249 0.00000 0.00000 0.00000 0.00000 2.04249 R17 2.04181 0.00000 0.00000 0.00000 0.00000 2.04181 R18 2.93579 0.00000 0.00000 0.00000 0.00000 2.93579 R19 2.06050 0.00000 0.00000 0.00000 0.00000 2.06050 R20 2.06040 0.00000 0.00000 0.00000 0.00000 2.06040 R21 2.95522 0.00000 0.00000 0.00000 0.00000 2.95522 R22 2.88413 0.00000 0.00000 0.00000 0.00000 2.88413 R23 2.90171 0.00000 0.00000 0.00000 0.00000 2.90171 R24 2.84683 0.00000 0.00000 0.00000 0.00000 2.84683 R25 2.06379 0.00000 0.00000 0.00000 0.00000 2.06379 R26 2.06364 0.00000 0.00000 0.00000 0.00000 2.06364 R27 2.06424 0.00000 0.00000 0.00000 0.00000 2.06424 R28 2.06410 0.00000 0.00000 0.00000 0.00000 2.06410 R29 2.58135 0.00000 0.00000 0.00000 0.00000 2.58135 R30 2.04049 0.00000 0.00000 0.00000 0.00000 2.04049 R31 2.78674 0.00000 0.00000 0.00000 0.00000 2.78674 R32 2.71259 0.00000 0.00000 0.00000 0.00000 2.71258 R33 2.64609 0.00000 0.00000 0.00000 0.00000 2.64609 R34 2.64535 0.00000 0.00000 0.00000 0.00000 2.64536 R35 2.61841 0.00000 0.00000 0.00000 0.00000 2.61841 R36 2.04922 0.00000 0.00000 0.00000 0.00000 2.04922 R37 2.64503 0.00000 0.00000 0.00000 0.00000 2.64503 R38 2.04820 0.00000 0.00000 0.00000 0.00000 2.04820 R39 2.64400 0.00000 0.00000 0.00000 0.00000 2.64400 R40 2.61939 0.00000 0.00000 0.00000 0.00000 2.61939 R41 2.04843 0.00000 0.00000 0.00000 0.00000 2.04843 R42 2.04765 0.00000 0.00000 0.00000 0.00000 2.04765 R43 2.63380 0.00000 0.00000 0.00000 0.00000 2.63380 R44 2.63594 0.00000 0.00000 0.00000 0.00000 2.63595 R45 2.61785 0.00000 0.00000 0.00000 0.00000 2.61785 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61717 0.00000 0.00000 0.00000 0.00000 2.61717 R48 2.62746 0.00000 0.00000 0.00000 0.00000 2.62746 R49 2.04688 0.00000 0.00000 0.00000 0.00000 2.04688 R50 2.61597 0.00000 0.00000 0.00000 0.00000 2.61597 R51 2.04730 0.00000 0.00000 0.00000 0.00000 2.04730 A1 1.56332 0.00000 0.00000 0.00000 0.00000 1.56332 A2 1.86064 0.00000 0.00000 0.00000 0.00000 1.86063 A3 1.91280 0.00000 0.00000 0.00000 0.00000 1.91279 A4 2.11298 0.00000 0.00000 0.00000 0.00000 2.11298 A5 2.25553 0.00000 0.00000 0.00000 0.00000 2.25553 A6 1.78838 0.00000 0.00000 0.00000 0.00000 1.78838 A7 1.78572 0.00000 0.00000 0.00000 0.00000 1.78572 A8 1.95767 0.00000 0.00000 0.00000 0.00000 1.95767 A9 2.00894 0.00000 0.00000 0.00000 0.00000 2.00894 A10 2.12277 0.00000 0.00000 0.00000 0.00000 2.12277 A11 2.15146 0.00000 0.00000 0.00000 0.00000 2.15146 A12 1.92894 0.00000 0.00000 0.00000 0.00000 1.92894 A13 2.14437 0.00000 0.00000 0.00000 0.00000 2.14437 A14 2.20985 0.00000 0.00000 0.00000 0.00000 2.20985 A15 1.95449 0.00000 0.00000 0.00000 0.00000 1.95449 A16 1.90065 0.00000 0.00000 0.00000 0.00000 1.90065 A17 1.86028 0.00000 0.00000 0.00000 0.00000 1.86028 A18 1.93133 0.00000 0.00000 0.00000 0.00000 1.93134 A19 1.91787 0.00000 0.00000 0.00000 0.00000 1.91787 A20 1.89709 0.00000 0.00000 0.00000 0.00000 1.89709 A21 1.91354 0.00000 0.00000 0.00000 0.00000 1.91354 A22 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000023 0.000006 NO RMS Displacement 0.000005 0.000004 NO Predicted change in Energy=-9.469544D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992903 7.927688 6.677243 2 9 0 -2.007023 10.812342 2.835657 3 9 0 2.412026 9.469450 -0.000116 4 8 0 1.072984 8.393432 4.471208 5 7 0 1.117252 11.169694 5.084439 6 7 0 2.151765 10.906543 5.914742 7 7 0 2.699659 12.550844 4.462371 8 7 0 -0.511386 7.358178 6.486222 9 7 0 3.789803 4.281901 11.978595 10 6 0 3.071514 11.759315 5.503180 11 6 0 1.464073 12.145308 4.227288 12 6 0 -0.104887 10.396140 5.145312 13 6 0 -0.064486 9.169023 4.193429 14 6 0 -1.365200 8.319445 4.372159 15 6 0 -1.373766 7.104245 3.433529 16 6 0 -1.499386 7.859304 5.800356 17 6 0 -2.209263 7.235655 8.040535 18 6 0 -0.890947 7.007096 7.765325 19 6 0 2.997858 4.744253 11.268437 20 6 0 0.109686 6.428972 8.681393 21 6 0 -0.108389 6.398461 10.064219 22 6 0 0.832832 5.843621 10.916360 23 6 0 2.017517 5.316177 10.389621 24 6 0 2.251283 5.348917 9.010534 25 6 0 1.300599 5.902585 8.167336 26 6 0 0.062453 9.652387 2.751353 27 6 0 1.187976 9.325460 1.997130 28 6 0 1.313252 9.799686 0.701562 29 6 0 0.352934 10.600276 0.105804 30 6 0 -0.775605 10.932587 0.846863 31 6 0 -0.899271 10.457751 2.141294 32 1 0 4.042591 11.816640 5.974276 33 1 0 0.794605 12.524709 3.468803 34 1 0 0.904677 7.946523 5.320409 35 1 0 -2.219800 8.957038 4.135845 36 1 0 -2.757778 7.022039 8.945754 37 1 0 -1.011561 6.825591 10.485834 38 1 0 0.658249 5.825472 11.985915 39 1 0 3.169999 4.940419 8.605435 40 1 0 1.475416 5.924249 7.098182 41 1 0 1.961287 8.705437 2.430136 42 1 0 0.485436 10.953814 -0.909426 43 1 0 -1.558932 11.555862 0.432554 44 1 0 -0.946215 11.045168 4.900705 45 1 0 -0.210287 10.061435 6.177615 46 1 0 -0.494589 6.482329 3.614650 47 1 0 -2.270371 6.502886 3.599935 48 1 0 -1.365047 7.426659 2.389957 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.904179 0.000000 3 F 8.727967 5.419683 0.000000 4 O 4.649187 4.244124 4.789946 0.000000 5 N 5.471837 3.865982 5.515430 2.843526 0.000000 6 N 5.993546 5.175438 6.092497 3.092456 1.352357 7 N 7.660581 5.274604 5.430610 4.464328 2.190561 8 N 2.553185 5.243549 7.421347 2.764464 4.375513 9 N 9.348861 12.642910 13.126251 8.980349 10.105128 10 C 7.268902 5.814118 5.997055 4.048241 2.083779 11 C 6.607210 3.970131 5.092129 3.780082 1.344178 12 C 4.096425 3.020902 5.802503 2.419222 1.447659 13 C 4.035575 2.884007 4.879466 1.404471 2.488591 14 C 2.848913 2.997885 5.891243 2.441316 3.846275 15 C 3.717707 3.808997 5.631726 2.953873 5.045647 16 C 1.733263 4.215160 7.178941 2.944319 4.279955 17 C 1.718012 6.318571 9.539299 4.985347 5.939770 18 C 2.539612 6.326701 8.790614 4.078010 5.342961 19 C 8.191613 11.531796 12.233191 7.951350 9.113989 20 C 3.986078 7.607037 9.482292 4.744755 6.035537 21 C 4.704312 8.679819 10.820088 6.054529 7.004646 22 C 6.078626 9.902057 11.610768 6.935359 7.903117 23 C 6.760625 10.171880 11.196069 6.737156 7.951044 24 C 6.292518 9.279617 9.909412 5.591327 7.112080 25 C 4.975498 7.966987 8.981373 4.462902 6.105760 26 C 5.265207 2.373887 3.622781 2.358821 2.976258 27 C 6.429384 3.622426 2.346917 2.646311 3.596898 28 C 7.599744 4.074808 1.344885 4.030571 4.596188 29 C 7.843543 3.614757 2.351563 4.944227 5.069045 30 C 6.923812 2.342254 3.608203 4.795880 4.647169 31 C 5.599942 1.354619 4.065349 3.685064 3.638039 32 H 8.069466 6.888931 6.622794 4.774529 3.125372 33 H 6.765493 3.343978 4.897352 4.260253 2.133177 34 H 4.127042 4.781726 5.735800 0.974268 3.238781 35 H 2.848852 2.275503 6.230774 3.357460 4.114801 36 H 2.453899 7.229337 10.618158 6.047894 6.865031 37 H 4.432346 8.683912 11.343107 6.555851 7.251079 38 H 6.777331 10.756382 12.649871 7.952185 8.740810 39 H 7.114988 9.724782 9.754084 5.780364 7.444129 40 H 4.914960 7.361383 7.989463 3.627645 5.630110 41 H 6.571667 4.511206 2.587084 2.247755 3.718908 42 H 8.877715 4.500890 2.596523 5.987653 6.030938 43 H 7.363156 2.555096 4.506532 5.765298 5.380624 44 H 4.130823 2.333226 6.146440 3.360556 2.075370 45 H 3.541957 3.867920 6.737309 2.709399 2.045881 46 H 4.208338 4.652236 5.517050 2.615968 5.170077 47 H 3.467267 4.384620 6.609517 3.938439 5.954733 48 H 4.613217 3.474714 4.914440 3.348171 5.237590 6 7 8 9 10 6 N 0.000000 7 N 2.261260 0.000000 8 N 4.473238 6.431996 0.000000 9 N 9.129039 11.227531 7.624295 0.000000 10 C 1.320054 1.359439 5.759649 9.917594 0.000000 11 C 2.203398 1.321514 5.649941 11.283836 2.088242 12 C 2.438240 3.602033 3.345518 9.962243 3.475031 13 C 3.300555 4.376019 2.955635 9.967362 4.273120 14 C 4.630517 5.868216 2.474327 10.036618 5.726809 15 C 5.748327 6.878718 3.182313 10.375270 6.761187 16 C 4.757063 6.436826 1.302951 8.885042 6.015939 17 C 6.083829 8.071680 2.305143 7.760269 7.401910 18 C 5.280951 7.384789 1.379648 6.862052 6.588018 19 C 8.206810 10.361193 6.482050 1.159859 9.080458 20 C 5.645625 7.873082 2.463316 5.387460 6.876483 21 C 6.530639 8.781665 3.726328 4.831208 7.723575 22 C 7.238021 9.493464 4.871029 3.508702 8.325242 23 C 7.162036 9.377528 5.079532 2.595296 8.154892 24 C 6.362470 8.529629 4.247543 3.509267 7.353062 25 C 5.553220 7.738442 2.868482 4.832023 6.673466 26 C 3.993139 4.275921 4.420626 11.308283 4.589787 27 C 4.333174 4.331940 5.187484 11.482014 4.665163 28 C 5.394950 4.861552 6.538544 12.796512 5.476053 29 C 6.088789 5.318977 7.208882 13.881538 6.153512 30 C 5.852655 5.269547 6.681960 13.747365 6.096317 31 C 4.873310 4.766628 5.351281 12.526014 5.363159 32 H 2.099296 2.151366 6.393644 9.637844 1.080837 33 H 3.231557 2.148742 6.124008 12.220133 3.147829 34 H 3.266524 5.015772 1.926267 8.129259 4.389302 35 H 5.106429 6.101077 3.316520 10.930735 6.141690 36 H 6.955574 8.969505 3.347919 7.718634 8.262793 37 H 6.896062 9.101306 4.065798 5.634873 8.114184 38 H 8.056488 10.295712 5.827851 3.491318 9.113737 39 H 6.623539 8.677832 4.887660 3.492280 7.492065 40 H 5.165387 7.235885 2.525476 5.645541 6.256162 41 H 4.125970 4.411613 4.937718 10.681021 4.472401 42 H 7.024824 6.025736 8.283590 14.884030 6.961188 43 H 6.651712 5.946849 7.440753 14.657099 6.869764 44 H 3.262663 3.968828 4.036934 10.875117 4.124939 45 H 2.522419 4.196070 2.737426 9.113457 3.756045 46 H 5.645111 6.910046 3.002219 9.651605 6.643058 47 H 6.656261 7.875456 3.486575 10.576409 7.732278 48 H 6.074674 6.861051 4.184831 11.331547 6.938814 11 12 13 14 15 11 C 0.000000 12 C 2.522696 0.000000 13 C 3.346029 1.553554 0.000000 14 C 4.760567 2.549277 1.563837 0.000000 15 C 5.839152 3.921330 2.560268 1.535517 0.000000 16 C 5.443019 2.968037 2.521213 1.506480 2.487522 17 C 7.220730 4.774869 4.810218 3.917145 4.683997 18 C 6.668212 4.355224 4.256219 3.668890 4.359703 19 C 10.329854 8.891766 8.888884 8.909373 9.277200 20 C 7.372239 5.318677 5.261181 4.931396 5.495152 21 C 8.340782 6.338540 6.491849 6.137532 6.787146 22 C 9.211591 7.410111 7.553891 7.334004 7.902595 23 C 9.215079 7.603513 7.587619 7.528097 7.942620 24 C 8.348058 6.779818 6.569664 6.589196 6.879326 25 C 7.383921 5.594645 5.322124 5.229825 5.568226 26 C 3.218319 2.512412 1.526217 2.538098 3.003518 27 C 3.605742 3.567759 2.533154 3.629262 3.682331 28 C 4.237385 4.702530 3.806446 4.778964 4.684987 29 C 4.539645 5.064377 4.351024 5.133806 5.126157 30 C 4.232508 4.383413 3.849072 4.427623 4.658846 31 C 3.575558 3.107888 2.562996 3.125092 3.625055 32 H 3.131891 4.461678 5.200900 6.636366 7.615706 33 H 1.080477 2.854921 3.538891 4.813009 5.838194 34 H 4.374658 2.655278 1.924543 2.488090 3.075882 35 H 4.872816 2.750071 2.166479 1.092112 2.154499 36 H 8.144681 5.732865 5.869237 4.953817 5.683913 37 H 8.578901 6.487838 6.781075 6.303466 7.067096 38 H 10.039221 8.262398 8.510259 8.263384 8.882997 39 H 8.601673 7.243081 6.914389 7.064451 7.216408 40 H 6.851550 5.129217 4.619247 4.608391 4.789562 41 H 3.912760 3.807851 2.725412 3.871171 3.833170 42 H 5.363135 6.108955 5.433878 6.185458 6.094020 43 H 4.887331 5.066487 4.698357 5.102197 5.371875 44 H 2.733731 1.090368 2.190344 2.807931 4.226853 45 H 3.309045 1.090314 2.180516 2.761888 4.198651 46 H 6.023372 4.220510 2.781779 2.169511 1.092032 47 H 6.795335 4.715394 3.510905 2.171532 1.092348 48 H 5.800461 4.242382 2.824855 2.173981 1.092277 16 17 18 19 20 16 C 0.000000 17 C 2.431309 0.000000 18 C 2.226558 1.365993 0.000000 19 C 7.734898 6.613664 5.702198 0.000000 20 C 3.596572 2.537511 1.474677 4.227602 0.000000 21 C 4.716933 3.034776 2.503547 3.719586 1.400248 22 C 5.972915 4.411630 3.775462 2.453549 2.420879 23 C 6.316444 5.202718 4.266767 1.435438 2.792164 24 C 5.538483 4.939347 3.764799 2.453797 2.421010 25 C 4.155871 3.756633 2.486852 3.720114 1.399862 26 C 3.866640 6.243135 5.748604 10.259000 6.749667 27 C 4.882219 7.240944 6.555060 10.498584 7.364219 28 C 6.137891 8.534804 7.909096 11.834447 8.745740 29 C 6.585737 8.991411 8.551400 12.879945 9.539374 30 C 5.874183 8.214110 7.955370 12.694239 9.079986 31 C 4.527781 6.848286 6.598243 11.451480 7.747383 32 H 6.812067 8.021255 7.118944 8.895969 7.198832 33 H 5.697766 7.609076 7.193416 11.234950 8.049733 34 H 2.453054 4.195359 3.175595 7.072126 3.772424 35 H 2.120050 4.267303 4.329116 9.790065 5.699089 36 H 3.489712 1.079779 2.208776 6.611393 2.940062 37 H 4.822887 2.753567 2.729223 4.584744 2.161136 38 H 6.859519 5.077132 4.648615 2.675366 3.403675 39 H 6.179928 5.875686 4.633381 2.675760 3.403980 40 H 3.778655 4.023018 2.686506 4.593609 2.150935 41 H 4.904140 7.143551 6.283617 9.740689 6.905717 42 H 7.650927 10.059220 9.629243 13.898606 10.611276 43 H 6.517775 8.773169 8.654884 13.585975 9.854574 44 H 3.356352 5.095705 4.951275 9.788015 6.059520 45 H 2.579435 3.930828 3.509004 8.030011 4.423355 46 H 2.771820 4.805836 4.202449 8.590608 5.102928 47 H 2.697432 4.501067 4.416731 9.468524 5.611715 48 H 3.440356 5.716486 5.412521 10.249763 6.538530 21 22 23 24 25 21 C 0.000000 22 C 1.385601 0.000000 23 C 2.407634 1.399689 0.000000 24 C 2.789237 2.426707 1.399143 0.000000 25 C 2.414395 2.789160 2.407571 1.386120 0.000000 26 C 8.005949 9.042540 8.998230 7.904946 6.702752 27 C 8.679045 9.581336 9.337902 8.132119 7.056926 28 C 10.062242 10.964640 10.698427 9.472500 8.421718 29 C 10.818414 11.820499 11.681158 10.510695 9.378415 30 C 10.293839 11.396465 11.419713 10.343353 9.121451 31 C 8.937341 10.064401 10.147825 9.122095 7.867792 32 H 7.957068 8.390692 8.114938 7.366076 6.877795 33 H 9.046868 10.005224 10.067580 9.182847 8.135402 34 H 5.091810 5.978463 5.818423 4.709344 3.526958 35 H 6.793378 8.061471 8.385729 7.534700 6.162452 36 H 2.942631 4.261976 5.272397 5.281498 4.281301 37 H 1.084398 2.133402 3.385691 3.873400 3.401978 38 H 2.146850 1.083862 2.157578 3.408483 3.872997 39 H 3.873211 3.408592 2.157019 1.083981 2.147638 40 H 3.395687 3.872712 3.390752 2.142444 1.083569 41 H 8.239230 9.026594 8.651223 7.392696 6.419342 42 H 11.896417 12.887357 12.720012 11.529904 10.419549 43 H 11.021426 12.176224 12.282828 11.252806 9.998166 44 H 6.996836 8.149184 8.469548 7.717639 6.493474 45 H 5.341671 6.429134 6.724700 6.024332 4.851577 46 H 6.461665 7.448823 7.319209 6.159545 4.928058 47 H 6.817040 7.974620 8.117518 7.145039 5.828666 48 H 7.844149 8.946297 8.938149 7.824761 6.542674 26 27 28 29 30 26 C 0.000000 27 C 1.393749 0.000000 28 C 2.405792 1.385308 0.000000 29 C 2.825208 2.428902 1.384949 0.000000 30 C 2.443018 2.785968 2.380734 1.390394 0.000000 31 C 1.394882 2.378963 2.720502 2.394065 1.384310 32 H 5.559920 5.492949 6.270478 7.037902 7.091327 33 H 3.049756 3.543410 3.918209 3.899779 3.446009 34 H 3.196773 3.609143 4.993485 5.876983 5.634939 35 H 2.758443 4.040145 4.998680 5.055731 4.099500 36 H 7.296783 8.316135 9.604962 10.031202 9.209421 37 H 8.304606 9.118410 10.487228 11.129021 10.480117 38 H 10.013859 10.597469 11.981653 12.807381 12.337627 39 H 8.132020 8.174760 9.462092 10.593090 10.567370 40 H 5.898338 6.137719 7.480779 8.486374 8.320429 41 H 2.146034 1.081634 2.145995 3.402901 3.867496 42 H 3.908187 3.404873 2.147690 1.083161 2.162226 43 H 3.410123 3.868862 3.377271 2.162207 1.083386 44 H 2.752629 3.992859 4.928409 4.987664 4.058993 45 H 3.461355 4.469145 5.690065 6.121638 5.430968 46 H 3.332393 3.678423 4.770663 5.476110 5.248277 47 H 4.010177 4.743003 5.666728 5.989932 5.425494 48 H 2.668750 3.205883 3.956667 4.270908 3.875579 31 32 33 34 35 31 C 0.000000 32 H 6.400025 0.000000 33 H 2.983925 4.162711 0.000000 34 H 4.434779 5.025122 4.939670 0.000000 35 H 2.823857 7.125635 4.718035 3.490943 0.000000 36 H 7.845944 8.835321 8.537903 5.235587 5.212376 37 H 9.101458 8.414819 9.218508 5.622283 6.806266 38 H 10.990925 9.137158 10.836953 6.999182 8.928240 39 H 9.422581 7.413962 9.463030 4.995972 8.072199 40 H 7.124782 6.524861 7.563198 2.752419 5.623866 41 H 3.367020 5.154835 4.126355 3.169551 4.522636 42 H 3.386795 7.796356 4.661779 6.930397 6.063017 43 H 2.135601 7.883891 3.961894 6.556510 4.572198 44 H 2.821634 5.160998 2.696264 3.633669 2.562677 45 H 4.113837 4.605329 3.796733 2.539842 3.070287 46 H 4.258934 7.389770 6.180100 2.647909 3.061401 47 H 4.432664 8.586441 6.758226 3.889094 2.512493 48 H 3.076735 7.833378 5.640755 3.742920 2.474023 36 37 38 39 40 36 H 0.000000 37 H 2.336603 0.000000 38 H 4.726901 2.457386 0.000000 39 H 6.291860 4.957340 4.303470 0.000000 40 H 4.747483 4.298099 4.956556 2.472113 0.000000 41 H 8.219287 8.790103 10.065039 7.332848 5.455431 42 H 11.095128 12.212091 13.878745 11.571533 9.507806 43 H 9.719432 11.124006 13.085618 11.529218 9.238665 44 H 5.985795 7.000197 8.945374 8.242342 6.075937 45 H 4.836345 5.447337 7.241138 6.598898 4.561288 46 H 5.816698 6.899148 8.475763 6.380801 4.040714 47 H 5.393038 7.007449 8.908443 7.556054 5.157856 48 H 6.714305 8.125851 9.936797 8.085802 5.700250 41 42 43 44 45 41 H 0.000000 42 H 4.287891 0.000000 43 H 4.950475 2.518494 0.000000 44 H 4.475670 5.984613 4.538789 0.000000 45 H 4.538509 7.176804 6.087519 1.771954 0.000000 46 H 3.518041 6.435984 6.082705 4.762079 4.411306 47 H 4.911883 6.909383 6.005916 4.906905 4.853005 48 H 3.563901 5.172141 4.573767 4.424126 4.756246 46 47 48 46 H 0.000000 47 H 1.775962 0.000000 48 H 1.774634 1.771163 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2319121 0.0729732 0.0655470 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.4768682224 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4344120104 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-13308.chk" B after Tr= 0.000001 -0.000001 0.000001 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 7.55D-15 for 3671. Iteration 1 A*A^-1 deviation from orthogonality is 2.46D-15 for 3667 3479. Iteration 1 A^-1*A deviation from unit magnitude is 7.55D-15 for 3671. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 3667 3479. Error on total polarization charges = 0.01037 SCF Done: E(RwB97XD) = -1794.99735037 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 0.000000329 0.000001774 0.000001089 2 9 0.000000422 0.000001826 0.000001263 3 9 -0.000001689 -0.000000451 -0.000000557 4 8 -0.000000732 -0.000000171 -0.000000286 5 7 0.000001804 -0.000000443 -0.000000081 6 7 0.000001713 -0.000001208 -0.000000163 7 7 0.000001888 -0.000001647 -0.000000494 8 7 -0.000000449 0.000000752 0.000000055 9 7 -0.000000004 -0.000003071 -0.000001897 10 6 0.000002208 -0.000001685 -0.000000429 11 6 0.000001607 -0.000000154 -0.000000248 12 6 0.000000865 0.000000235 0.000000492 13 6 0.000000109 0.000000241 -0.000000029 14 6 -0.000000620 0.000001233 0.000000691 15 6 -0.000001655 0.000001386 0.000000437 16 6 -0.000000358 0.000001212 0.000000495 17 6 0.000000288 0.000001431 0.000001061 18 6 -0.000000053 0.000000238 0.000000286 19 6 -0.000000328 -0.000002440 -0.000001923 20 6 0.000000025 -0.000000295 -0.000000404 21 6 0.000000486 -0.000000479 -0.000000064 22 6 0.000000655 -0.000001116 -0.000000693 23 6 0.000000059 -0.000001856 -0.000001029 24 6 -0.000000603 -0.000001650 -0.000000849 25 6 -0.000000681 -0.000000873 -0.000000654 26 6 -0.000000326 0.000000694 0.000000254 27 6 -0.000000990 0.000000023 -0.000000080 28 6 -0.000000918 0.000000064 -0.000000476 29 6 -0.000000759 0.000000654 0.000000301 30 6 -0.000000410 0.000001276 0.000000904 31 6 -0.000000050 0.000001219 0.000000724 32 1 0.000002276 -0.000002414 -0.000001006 33 1 0.000001886 -0.000000115 0.000000528 34 1 -0.000000288 -0.000000431 -0.000000156 35 1 -0.000000262 0.000001714 0.000001131 36 1 0.000000328 0.000001400 0.000001025 37 1 0.000000854 0.000000060 0.000000292 38 1 0.000000886 -0.000001172 -0.000000556 39 1 -0.000001078 -0.000002216 -0.000001636 40 1 -0.000001022 -0.000000980 -0.000000862 41 1 -0.000001060 -0.000000569 -0.000000582 42 1 -0.000000985 0.000000812 0.000000269 43 1 -0.000000067 0.000001901 0.000001147 44 1 0.000001389 0.000000905 0.000000797 45 1 0.000001338 0.000000251 0.000000512 46 1 -0.000002040 0.000000762 0.000000062 47 1 -0.000002041 0.000001908 0.000000742 48 1 -0.000001946 0.000001467 0.000000598 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003071 RMS 0.000001082 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000000372 RMS 0.000000114 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 43 42 45 44 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 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= 6.82D-12 DEPred=-9.47D-12 R=-7.20D-01 Trust test=-7.20D-01 RLast= 2.80D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 -1 0 0 ITU= -1 -1 -1 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 1 ITU= -1 0 0 0 0 0 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 ITU= 0 -1 0 0 0 -1 0 0 0 -1 0 0 0 0 0 0 -1 0 1 -1 ITU= 1 1 1 0 -1 0 0 Eigenvalues --- 0.00000 0.00148 0.00238 0.00356 0.00758 Eigenvalues --- 0.00889 0.00999 0.01153 0.01317 0.01561 Eigenvalues --- 0.01695 0.01816 0.01916 0.01984 0.02006 Eigenvalues --- 0.02109 0.02117 0.02137 0.02158 0.02183 Eigenvalues --- 0.02215 0.02232 0.02248 0.02253 0.02296 Eigenvalues --- 0.02311 0.02411 0.02591 0.02680 0.02878 Eigenvalues --- 0.03087 0.03745 0.04042 0.04306 0.04428 Eigenvalues --- 0.04778 0.05161 0.05391 0.05494 0.05610 Eigenvalues --- 0.05856 0.06098 0.06351 0.06865 0.08337 Eigenvalues --- 0.08487 0.09184 0.10047 0.10255 0.10693 Eigenvalues --- 0.12491 0.13462 0.14238 0.14795 0.14934 Eigenvalues --- 0.15430 0.15672 0.15767 0.15872 0.15965 Eigenvalues --- 0.15997 0.16024 0.16082 0.16535 0.17124 Eigenvalues --- 0.17996 0.19500 0.20373 0.21299 0.21638 Eigenvalues --- 0.21934 0.22092 0.22527 0.22904 0.23250 Eigenvalues --- 0.23723 0.23947 0.24337 0.24857 0.25038 Eigenvalues --- 0.25214 0.25506 0.25825 0.26664 0.27648 Eigenvalues --- 0.28383 0.28759 0.29337 0.30666 0.31273 Eigenvalues --- 0.31500 0.33159 0.33692 0.34222 0.34323 Eigenvalues --- 0.34574 0.34643 0.34711 0.35201 0.35441 Eigenvalues --- 0.35459 0.35532 0.35545 0.35589 0.35663 Eigenvalues --- 0.35790 0.36068 0.36104 0.36663 0.37862 Eigenvalues --- 0.38167 0.39201 0.39971 0.40792 0.41600 Eigenvalues --- 0.42784 0.42898 0.43878 0.44732 0.45050 Eigenvalues --- 0.45713 0.46189 0.46376 0.47040 0.47169 Eigenvalues --- 0.47911 0.48103 0.48973 0.49941 0.51299 Eigenvalues --- 0.52192 0.52636 0.53268 0.55086 0.58465 Eigenvalues --- 0.62839 0.64331 1.28507 Eigenvalue 1 is 1.96D-07 Eigenvector: D34 D33 D37 D36 D35 1 0.26917 0.25067 0.24982 0.23131 0.22251 D31 D38 D30 D32 D78 1 0.20793 0.20315 0.18943 0.16127 0.14268 En-DIIS/RFO-DIIS IScMMF= 0 using points: 87 86 85 84 83 RFO step: Lambda=-7.15254716D-12. DidBck=T Rises=F RFO-DIIS coefs: 0.02519 0.10414 -0.01956 0.87611 0.01412 Iteration 1 RMS(Cart)= 0.00000810 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27539 0.00000 0.00000 0.00000 0.00000 3.27539 R2 3.24657 0.00000 0.00000 0.00000 0.00000 3.24657 R3 2.55986 0.00000 0.00000 0.00000 0.00000 2.55986 R4 2.54146 0.00000 0.00000 0.00000 0.00000 2.54146 R5 2.65407 0.00000 0.00000 0.00000 0.00000 2.65407 R6 1.84110 0.00000 0.00000 0.00000 0.00000 1.84110 R7 2.55558 0.00000 0.00000 0.00000 0.00000 2.55558 R8 2.54013 0.00000 0.00000 0.00000 0.00000 2.54013 R9 2.73568 0.00000 0.00000 0.00000 0.00000 2.73568 R10 2.49454 0.00000 0.00000 0.00000 0.00000 2.49454 R11 2.56897 0.00000 0.00000 0.00000 0.00000 2.56897 R12 2.49730 0.00000 0.00000 0.00000 0.00000 2.49730 R13 2.46222 0.00000 0.00000 0.00000 0.00000 2.46222 R14 2.60716 0.00000 0.00000 0.00000 0.00000 2.60715 R15 2.19181 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000038 0.000006 NO RMS Displacement 0.000008 0.000004 NO Predicted change in Energy=-1.023742D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992905 7.927691 6.677246 2 9 0 -2.007016 10.812348 2.835658 3 9 0 2.412030 9.469438 -0.000111 4 8 0 1.072985 8.393432 4.471214 5 7 0 1.117254 11.169700 5.084433 6 7 0 2.151769 10.906554 5.914735 7 7 0 2.699650 12.550862 4.462366 8 7 0 -0.511387 7.358182 6.486226 9 7 0 3.789805 4.281899 11.978589 10 6 0 3.071514 11.759332 5.503170 11 6 0 1.464065 12.145319 4.227285 12 6 0 -0.104884 10.396141 5.145313 13 6 0 -0.064484 9.169023 4.193432 14 6 0 -1.365201 8.319448 4.372162 15 6 0 -1.373768 7.104247 3.433534 16 6 0 -1.499387 7.859308 5.800360 17 6 0 -2.209265 7.235656 8.040537 18 6 0 -0.890949 7.007095 7.765325 19 6 0 2.997861 4.744253 11.268429 20 6 0 0.109682 6.428967 8.681391 21 6 0 -0.108393 6.398453 10.064217 22 6 0 0.832831 5.843615 10.916358 23 6 0 2.017517 5.316175 10.389617 24 6 0 2.251281 5.348916 9.010529 25 6 0 1.300594 5.902581 8.167333 26 6 0 0.062457 9.652386 2.751355 27 6 0 1.187979 9.325456 1.997134 28 6 0 1.313255 9.799677 0.701565 29 6 0 0.352937 10.600265 0.105804 30 6 0 -0.775600 10.932581 0.846862 31 6 0 -0.899265 10.457750 2.141294 32 1 0 4.042592 11.816660 5.974262 33 1 0 0.794593 12.524721 3.468806 34 1 0 0.904683 7.946528 5.320421 35 1 0 -2.219800 8.957040 4.135850 36 1 0 -2.757780 7.022035 8.945755 37 1 0 -1.011567 6.825578 10.485833 38 1 0 0.658249 5.825464 11.985913 39 1 0 3.169995 4.940416 8.605428 40 1 0 1.475408 5.924243 7.098179 41 1 0 1.961290 8.705434 2.430143 42 1 0 0.485439 10.953799 -0.909428 43 1 0 -1.558926 11.555857 0.432551 44 1 0 -0.946215 11.045166 4.900712 45 1 0 -0.210275 10.061437 6.177617 46 1 0 -0.494593 6.482328 3.614658 47 1 0 -2.270375 6.502891 3.599938 48 1 0 -1.365046 7.426659 2.389962 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.904184 0.000000 3 F 8.727967 5.419683 0.000000 4 O 4.649189 4.244126 4.789945 0.000000 5 N 5.471845 3.865973 5.515426 2.843529 0.000000 6 N 5.993557 5.175431 6.092491 3.092461 1.352357 7 N 7.660587 5.274591 5.430616 4.464341 2.190560 8 N 2.553186 5.243550 7.421344 2.764463 4.375519 9 N 9.348860 12.642906 13.126236 8.980339 10.105133 10 C 7.268913 5.814108 5.997052 4.048250 2.083780 11 C 6.607214 3.970118 5.092136 3.780093 1.344177 12 C 4.096429 3.020900 5.802501 2.419220 1.447660 13 C 4.035578 2.884007 4.879464 1.404471 2.488593 14 C 2.848913 2.997887 5.891242 2.441318 3.846277 15 C 3.717705 3.808999 5.631724 2.953875 5.045648 16 C 1.733263 4.215162 7.178939 2.944320 4.279960 17 C 1.718013 6.318575 9.539296 4.985346 5.939780 18 C 2.539612 6.326703 8.790609 4.078007 5.342971 19 C 8.191613 11.531791 12.233175 7.951339 9.113993 20 C 3.986078 7.607038 9.482286 4.744751 6.035549 21 C 4.704312 8.679822 10.820083 6.054526 7.004660 22 C 6.078627 9.902058 11.610760 6.935353 7.903128 23 C 6.760625 10.171877 11.196057 6.737147 7.951051 24 C 6.292517 9.279613 9.909399 5.591319 7.112087 25 C 4.975496 7.966985 8.981364 4.462896 6.105770 26 C 5.265209 2.373886 3.622780 2.358823 2.976254 27 C 6.429384 3.622424 2.346918 2.646311 3.596894 28 C 7.599744 4.074807 1.344884 4.030572 4.596184 29 C 7.843543 3.614756 2.351563 4.944227 5.069042 30 C 6.923812 2.342253 3.608204 4.795880 4.647163 31 C 5.599945 1.354619 4.065348 3.685065 3.638033 32 H 8.069479 6.888921 6.622788 4.774538 3.125373 33 H 6.765494 3.343966 4.897371 4.260266 2.133176 34 H 4.127047 4.781732 5.735801 0.974270 3.238782 35 H 2.848850 2.275509 6.230776 3.357463 4.114803 36 H 2.453901 7.229343 10.618156 6.047893 6.865043 37 H 4.432346 8.683918 11.343105 6.555850 7.251096 38 H 6.777331 10.756384 12.649864 7.952180 8.740822 39 H 7.114987 9.724776 9.754069 5.780354 7.444134 40 H 4.914958 7.361381 7.989455 3.627642 5.630121 41 H 6.571667 4.511205 2.587084 2.247754 3.718905 42 H 8.877715 4.500890 2.596524 5.987653 6.030934 43 H 7.363158 2.555095 4.506532 5.765299 5.380618 44 H 4.130819 2.333227 6.146445 3.360555 2.075371 45 H 3.541967 3.867923 6.737304 2.709393 2.045882 46 H 4.208334 4.652240 5.517050 2.615972 5.170081 47 H 3.467265 4.384622 6.609514 3.938442 5.954735 48 H 4.613216 3.474717 4.914438 3.348172 5.237589 6 7 8 9 10 6 N 0.000000 7 N 2.261260 0.000000 8 N 4.473249 6.432006 0.000000 9 N 9.129049 11.227546 7.624291 0.000000 10 C 1.320055 1.359440 5.759662 9.917610 0.000000 11 C 2.203398 1.321514 5.649948 11.283845 2.088243 12 C 2.438240 3.602034 3.345518 9.962239 3.475033 13 C 3.300557 4.376025 2.955635 9.967356 4.273124 14 C 4.630522 5.868221 2.474327 10.036613 5.726815 15 C 5.748332 6.878724 3.182313 10.375264 6.761194 16 C 4.757072 6.436833 1.302951 8.885039 6.015949 17 C 6.083843 8.071689 2.305143 7.760269 7.401925 18 C 5.280966 7.384801 1.379646 6.862051 6.588035 19 C 8.206819 10.361205 6.482046 1.159859 9.080472 20 C 5.645643 7.873100 2.463314 5.387460 6.876505 21 C 6.530659 8.781684 3.726326 4.831207 7.723599 22 C 7.238037 9.493481 4.871027 3.508701 8.325263 23 C 7.162049 9.377543 5.079529 2.595296 8.154909 24 C 6.362483 8.529646 4.247540 3.509267 7.353080 25 C 5.553237 7.738461 2.868479 4.832024 6.673488 26 C 3.993136 4.275922 4.420625 11.308275 4.589785 27 C 4.333170 4.331946 5.187481 11.482003 4.665162 28 C 5.394945 4.861557 6.538542 12.796501 5.476051 29 C 6.088785 5.318978 7.208880 13.881529 6.153508 30 C 5.852650 5.269541 6.681958 13.747357 6.096311 31 C 4.873304 4.766622 5.351281 12.526008 5.363153 32 H 2.099297 2.151366 6.393659 9.637866 1.080837 33 H 3.231557 2.148741 6.124013 12.220139 3.147828 34 H 3.266525 5.015780 1.926268 8.129246 4.389308 35 H 5.106433 6.101078 3.316518 10.930730 6.141694 36 H 6.955591 8.969518 3.347918 7.718634 8.262810 37 H 6.896085 9.101327 4.065796 5.634873 8.114210 38 H 8.056505 10.295730 5.827849 3.491317 9.113758 39 H 6.623550 8.677850 4.887656 3.492280 7.492083 40 H 5.165407 7.235907 2.525475 5.645541 6.256186 41 H 4.125966 4.411623 4.937715 10.681009 4.472402 42 H 7.024820 6.025737 8.283588 14.884020 6.961184 43 H 6.651706 5.946840 7.440752 14.657092 6.869756 44 H 3.262662 3.968828 4.036928 10.875110 4.124940 45 H 2.522417 4.196068 2.737426 9.113451 3.756044 46 H 5.645119 6.910058 3.002216 9.651595 6.643069 47 H 6.656268 7.875461 3.486577 10.576407 7.732286 48 H 6.074676 6.861054 4.184830 11.331539 6.938817 11 12 13 14 15 11 C 0.000000 12 C 2.522697 0.000000 13 C 3.346034 1.553553 0.000000 14 C 4.760570 2.549277 1.563838 0.000000 15 C 5.839156 3.921329 2.560268 1.535517 0.000000 16 C 5.443023 2.968037 2.521214 1.506480 2.487522 17 C 7.220736 4.774872 4.810220 3.917144 4.683994 18 C 6.668220 4.355226 4.256219 3.668888 4.359698 19 C 10.329861 8.891761 8.888877 8.909367 9.277192 20 C 7.372251 5.318679 5.261180 4.931394 5.495146 21 C 8.340795 6.338544 6.491849 6.137530 6.787141 22 C 9.211603 7.410112 7.553890 7.334002 7.902590 23 C 9.215089 7.603510 7.587614 7.528094 7.942614 24 C 8.348068 6.779815 6.569659 6.589192 6.879320 25 C 7.383933 5.594645 5.322121 5.229821 5.568219 26 C 3.218321 2.512411 1.526217 2.538099 3.003518 27 C 3.605748 3.567757 2.533151 3.629261 3.682331 28 C 4.237391 4.702530 3.806445 4.778963 4.684986 29 C 4.539648 5.064378 4.351023 5.133804 5.126153 30 C 4.232504 4.383413 3.849071 4.427622 4.658843 31 C 3.575553 3.107888 2.562996 3.125093 3.625055 32 H 3.131892 4.461680 5.200905 6.636373 7.615714 33 H 1.080476 2.854923 3.538898 4.813012 5.838199 34 H 4.374665 2.655276 1.924547 2.488099 3.075893 35 H 4.872817 2.750072 2.166481 1.092112 2.154498 36 H 8.144690 5.732871 5.869240 4.953817 5.683910 37 H 8.578917 6.487846 6.781077 6.303465 7.067090 38 H 10.039234 8.262400 8.510258 8.263383 8.882993 39 H 8.601684 7.243077 6.914382 7.064446 7.216400 40 H 6.851565 5.129218 4.619244 4.608387 4.789555 41 H 3.912769 3.807848 2.725410 3.871171 3.833171 42 H 5.363138 6.108957 5.433877 6.185456 6.094015 43 H 4.887325 5.066488 4.698356 5.102196 5.371872 44 H 2.733731 1.090368 2.190344 2.807927 4.226850 45 H 3.309044 1.090314 2.180516 2.761892 4.198653 46 H 6.023381 4.220510 2.781780 2.169511 1.092033 47 H 6.795337 4.715393 3.510905 2.171532 1.092348 48 H 5.800463 4.242380 2.824854 2.173981 1.092277 16 17 18 19 20 16 C 0.000000 17 C 2.431308 0.000000 18 C 2.226556 1.365993 0.000000 19 C 7.734894 6.613663 5.702196 0.000000 20 C 3.596570 2.537509 1.474677 4.227601 0.000000 21 C 4.716931 3.034774 2.503547 3.719586 1.400249 22 C 5.972913 4.411629 3.775462 2.453550 2.420880 23 C 6.316441 5.202718 4.266767 1.435437 2.792164 24 C 5.538480 4.939346 3.764798 2.453795 2.421010 25 C 4.155867 3.756631 2.486850 3.720113 1.399860 26 C 3.866641 6.243135 5.748603 10.258992 6.749665 27 C 4.882218 7.240942 6.555056 10.498572 7.364214 28 C 6.137891 8.534803 7.909092 11.834434 8.745736 29 C 6.585736 8.991411 8.551397 12.879934 9.539370 30 C 5.874182 8.214110 7.955367 12.694230 9.079983 31 C 4.527782 6.848288 6.598243 11.451473 7.747382 32 H 6.812078 8.021272 7.118964 8.895988 7.198858 33 H 5.697768 7.609079 7.193422 11.234954 8.049742 34 H 2.453059 4.195359 3.175592 7.072112 3.772417 35 H 2.120049 4.267301 4.329113 9.790059 5.699086 36 H 3.489712 1.079779 2.208777 6.611393 2.940061 37 H 4.822885 2.753564 2.729223 4.584745 2.161136 38 H 6.859517 5.077131 4.648615 2.675367 3.403675 39 H 6.179924 5.875684 4.633380 2.675759 3.403979 40 H 3.778653 4.023016 2.686504 4.593607 2.150934 41 H 4.904138 7.143549 6.283613 9.740674 6.905711 42 H 7.650926 10.059219 9.629240 13.898595 10.611272 43 H 6.517775 8.773170 8.654882 13.585967 9.854572 44 H 3.356346 5.095701 4.951271 9.788007 6.059517 45 H 2.579439 3.930836 3.509008 8.030004 4.423358 46 H 2.771818 4.805830 4.202442 8.590597 5.102918 47 H 2.697434 4.501066 4.416728 9.468520 5.611711 48 H 3.440356 5.716484 5.412516 10.249754 6.538524 21 22 23 24 25 21 C 0.000000 22 C 1.385601 0.000000 23 C 2.407635 1.399689 0.000000 24 C 2.789237 2.426707 1.399143 0.000000 25 C 2.414395 2.789160 2.407571 1.386121 0.000000 26 C 8.005949 9.042537 8.998224 7.904939 6.702748 27 C 8.679041 9.581331 9.337893 8.132109 7.056919 28 C 10.062240 10.964635 10.698418 9.472490 8.421711 29 C 10.818413 11.820495 11.681150 10.510686 9.378408 30 C 10.293839 11.396463 11.419706 10.343345 9.121445 31 C 8.937342 10.064400 10.147820 9.122090 7.867788 32 H 7.957096 8.390717 8.114961 7.366100 6.877822 33 H 9.046877 10.005231 10.067587 9.182854 8.135411 34 H 5.091803 5.978454 5.818411 4.709333 3.526949 35 H 6.793376 8.061468 8.385724 7.534695 6.162447 36 H 2.942630 4.261977 5.272397 5.281498 4.281299 37 H 1.084398 2.133403 3.385691 3.873399 3.401978 38 H 2.146851 1.083862 2.157579 3.408483 3.872997 39 H 3.873211 3.408592 2.157019 1.083981 2.147638 40 H 3.395686 3.872712 3.390752 2.142444 1.083568 41 H 8.239225 9.026586 8.651212 7.392685 6.419334 42 H 11.896415 12.887353 12.720004 11.529895 10.419542 43 H 11.021427 12.176223 12.282823 11.252799 9.998161 44 H 6.996834 8.149180 8.469542 7.717632 6.493469 45 H 5.341675 6.429134 6.724695 6.024327 4.851575 46 H 6.461656 7.448814 7.319200 6.159535 4.928048 47 H 6.817036 7.974618 8.117516 7.145035 5.828661 48 H 7.844143 8.946291 8.938141 7.824753 6.542665 26 27 28 29 30 26 C 0.000000 27 C 1.393748 0.000000 28 C 2.405792 1.385309 0.000000 29 C 2.825208 2.428902 1.384948 0.000000 30 C 2.443017 2.785968 2.380734 1.390395 0.000000 31 C 1.394882 2.378962 2.720501 2.394064 1.384309 32 H 5.559918 5.492947 6.270474 7.037896 7.091319 33 H 3.049765 3.543425 3.918227 3.899792 3.446013 34 H 3.196778 3.609146 4.993489 5.876987 5.634944 35 H 2.758446 4.040147 4.998683 5.055733 4.099502 36 H 7.296784 8.316134 9.604962 10.031203 9.209423 37 H 8.304607 9.118409 10.487228 11.129022 10.480119 38 H 10.013857 10.597464 11.981649 12.807378 12.337626 39 H 8.132012 8.174748 9.462080 10.593079 10.567360 40 H 5.898334 6.137713 7.480772 8.486367 8.320423 41 H 2.146034 1.081635 2.145996 3.402901 3.867496 42 H 3.908187 3.404874 2.147690 1.083161 2.162227 43 H 3.410122 3.868861 3.377270 2.162207 1.083386 44 H 2.752633 3.992862 4.928416 4.987672 4.059000 45 H 3.461354 4.469140 5.690062 6.121639 5.430969 46 H 3.332395 3.678425 4.770664 5.476109 5.248276 47 H 4.010177 4.743002 5.666725 5.989926 5.425489 48 H 2.668750 3.205882 3.956664 4.270903 3.875576 31 32 33 34 35 31 C 0.000000 32 H 6.400019 0.000000 33 H 2.983926 4.162711 0.000000 34 H 4.434784 5.025127 4.939680 0.000000 35 H 2.823861 7.125640 4.718035 3.490951 0.000000 36 H 7.845948 8.835342 8.537908 5.235587 5.212375 37 H 9.101462 8.414849 9.218519 5.622278 6.806265 38 H 10.990925 9.137185 10.836961 6.999173 8.928237 39 H 9.422573 7.413986 9.463038 4.995961 8.072193 40 H 7.124778 6.524891 7.563211 2.752415 5.623861 41 H 3.367019 5.154835 4.126373 3.169553 4.522638 42 H 3.386794 7.796349 4.661792 6.930401 6.063018 43 H 2.135601 7.883881 3.961893 6.556515 4.572201 44 H 2.821639 5.160999 2.696265 3.633667 2.562675 45 H 4.113839 4.605328 3.796733 2.539834 3.070292 46 H 4.258936 7.389782 6.180112 2.647921 3.061401 47 H 4.432663 8.586450 6.758229 3.889106 2.512491 48 H 3.076735 7.833382 5.640760 3.742930 2.474024 36 37 38 39 40 36 H 0.000000 37 H 2.336600 0.000000 38 H 4.726901 2.457387 0.000000 39 H 6.291859 4.957340 4.303470 0.000000 40 H 4.747481 4.298098 4.956556 2.472113 0.000000 41 H 8.219285 8.790100 10.065032 7.332835 5.455425 42 H 11.095128 12.212092 13.878742 11.571521 9.507799 43 H 9.719435 11.124010 13.085619 11.529209 9.238660 44 H 5.985794 7.000198 8.945371 8.242335 6.075934 45 H 4.836355 5.447346 7.241140 6.598890 4.561287 46 H 5.816691 6.899139 8.475755 6.380790 4.040703 47 H 5.393036 7.007444 8.908441 7.556050 5.157850 48 H 6.714302 8.125846 9.936791 8.085791 5.700240 41 42 43 44 45 41 H 0.000000 42 H 4.287892 0.000000 43 H 4.950474 2.518493 0.000000 44 H 4.475671 5.984622 4.538797 0.000000 45 H 4.538502 7.176805 6.087522 1.771953 0.000000 46 H 3.518044 6.435982 6.082705 4.762078 4.411305 47 H 4.911884 6.909376 6.005911 4.906901 4.853009 48 H 3.563901 5.172135 4.573764 4.424125 4.756247 46 47 48 46 H 0.000000 47 H 1.775962 0.000000 48 H 1.774635 1.771161 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2319117 0.0729732 0.0655470 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.4766522272 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4341960208 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-13308.chk" B after Tr= -0.000003 0.000000 0.000001 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 6.77D-15 for 3652. Iteration 1 A*A^-1 deviation from orthogonality is 2.84D-15 for 3672 3473. Iteration 1 A^-1*A deviation from unit magnitude is 6.55D-15 for 3652. Iteration 1 A^-1*A deviation from orthogonality is 2.74D-15 for 3663 3513. Error on total polarization charges = 0.01037 SCF Done: E(RwB97XD) = -1794.99735037 A.U. after 4 cycles NFock= 4 Conv=0.14D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001022 0.000001592 0.000001516 2 9 0.000000243 0.000001754 0.000001326 3 9 -0.000001541 -0.000000538 -0.000000805 4 8 -0.000000996 -0.000000890 0.000000632 5 7 0.000000968 -0.000000931 0.000001053 6 7 0.000002537 -0.000001214 -0.000001093 7 7 0.000002425 -0.000001704 -0.000000511 8 7 -0.000000583 0.000000758 -0.000001326 9 7 -0.000000331 -0.000002725 -0.000002424 10 6 0.000001181 -0.000001789 -0.000000148 11 6 0.000002261 -0.000000212 0.000000227 12 6 0.000001713 0.000000549 0.000000450 13 6 -0.000000226 0.000000398 0.000001162 14 6 0.000000126 0.000000782 0.000001027 15 6 -0.000001406 0.000001146 0.000000823 16 6 -0.000000239 0.000001403 -0.000000198 17 6 -0.000000218 0.000001178 0.000000739 18 6 -0.000000816 0.000000237 0.000001990 19 6 0.000000362 -0.000003211 -0.000000619 20 6 -0.000000237 -0.000000172 0.000000573 21 6 0.000000960 -0.000000610 -0.000000120 22 6 0.000000137 -0.000000982 -0.000001127 23 6 -0.000000197 -0.000001516 -0.000001411 24 6 -0.000001044 -0.000001698 -0.000001575 25 6 0.000000168 -0.000001284 -0.000000500 26 6 -0.000000237 0.000000499 0.000000409 27 6 -0.000000265 -0.000000209 -0.000000876 28 6 -0.000001120 -0.000000184 0.000000255 29 6 -0.000000842 0.000000964 0.000000323 30 6 -0.000000068 0.000001453 0.000000094 31 6 -0.000000348 0.000001064 0.000001434 32 1 0.000002113 -0.000002401 -0.000001036 33 1 0.000001295 0.000000055 -0.000000247 34 1 -0.000000623 0.000000549 -0.000002027 35 1 -0.000000399 0.000002240 0.000000797 36 1 0.000000498 0.000001546 0.000000843 37 1 0.000000926 0.000000258 0.000000388 38 1 0.000000931 -0.000001112 -0.000000450 39 1 -0.000000924 -0.000002192 -0.000001584 40 1 -0.000000888 -0.000000883 -0.000001031 41 1 -0.000001267 -0.000000450 -0.000000738 42 1 -0.000000972 0.000000784 0.000000284 43 1 -0.000000125 0.000001918 0.000001178 44 1 0.000001073 0.000001184 0.000000597 45 1 0.000001264 0.000000170 0.000000657 46 1 -0.000002305 0.000001025 -0.000000068 47 1 -0.000002125 0.000001816 0.000000839 48 1 -0.000001862 0.000001585 0.000000295 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003211 RMS 0.000001167 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000001872 RMS 0.000000270 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 43 42 45 44 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 DE= 1.50D-11 DEPred=-1.02D-11 R=-1.47D+00 Trust test=-1.47D+00 RLast= 4.72D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 -1 0 ITU= 0 -1 -1 -1 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 ITU= 1 -1 0 0 0 0 0 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 0 0 ITU= -1 0 -1 0 0 0 -1 0 0 0 -1 0 0 0 0 0 0 -1 0 1 ITU= -1 1 1 1 0 -1 0 0 Eigenvalues --- 0.00000 0.00163 0.00230 0.00451 0.00630 Eigenvalues --- 0.00699 0.01003 0.01056 0.01095 0.01498 Eigenvalues --- 0.01632 0.01741 0.01808 0.01935 0.02009 Eigenvalues --- 0.02045 0.02125 0.02142 0.02169 0.02176 Eigenvalues --- 0.02207 0.02215 0.02232 0.02249 0.02278 Eigenvalues --- 0.02313 0.02368 0.02580 0.02604 0.02765 Eigenvalues --- 0.02951 0.03227 0.04031 0.04302 0.04691 Eigenvalues --- 0.04955 0.05254 0.05288 0.05384 0.05585 Eigenvalues --- 0.05718 0.05789 0.06453 0.06748 0.07431 Eigenvalues --- 0.08273 0.08540 0.09252 0.09583 0.10717 Eigenvalues --- 0.12286 0.13543 0.13968 0.14910 0.15105 Eigenvalues --- 0.15600 0.15664 0.15846 0.15927 0.15986 Eigenvalues --- 0.15999 0.16015 0.16183 0.16314 0.18148 Eigenvalues --- 0.19370 0.19645 0.20299 0.21188 0.21719 Eigenvalues --- 0.21990 0.22084 0.22463 0.22824 0.23171 Eigenvalues --- 0.23806 0.24108 0.24377 0.24505 0.24643 Eigenvalues --- 0.25045 0.25351 0.25936 0.27059 0.27428 Eigenvalues --- 0.28728 0.29112 0.29519 0.30090 0.30980 Eigenvalues --- 0.32354 0.32632 0.33690 0.34222 0.34534 Eigenvalues --- 0.34567 0.34637 0.34787 0.35073 0.35454 Eigenvalues --- 0.35511 0.35550 0.35582 0.35624 0.35641 Eigenvalues --- 0.35899 0.36049 0.36247 0.36911 0.37242 Eigenvalues --- 0.38259 0.38772 0.40125 0.40929 0.41053 Eigenvalues --- 0.42941 0.43127 0.43760 0.44262 0.45242 Eigenvalues --- 0.45639 0.46597 0.46794 0.47286 0.47420 Eigenvalues --- 0.48038 0.48832 0.49845 0.50207 0.51516 Eigenvalues --- 0.51698 0.53057 0.53983 0.55711 0.58968 Eigenvalues --- 0.63371 0.65833 1.27723 Eigenvalue 1 is 2.71D-06 Eigenvector: D7 D6 D32 D13 D74 1 0.25089 0.21513 -0.17734 0.16993 -0.15848 D50 D89 D42 A85 D76 1 0.15716 0.15263 0.15209 -0.15073 -0.15068 En-DIIS/RFO-DIIS IScMMF= 0 using points: 88 87 86 85 84 RFO step: Lambda=-3.37697292D-11. DidBck=T Rises=F RFO-DIIS coefs: 0.02069 0.05388 0.14459 0.03482 0.74602 Iteration 1 RMS(Cart)= 0.00001169 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27539 0.00000 0.00000 0.00000 0.00000 3.27539 R2 3.24657 0.00000 0.00000 0.00000 0.00000 3.24657 R3 2.55986 0.00000 0.00000 0.00000 0.00000 2.55986 R4 2.54146 0.00000 0.00000 0.00000 0.00000 2.54146 R5 2.65407 0.00000 0.00000 0.00000 0.00000 2.65406 R6 1.84110 0.00000 0.00000 0.00000 0.00000 1.84110 R7 2.55558 0.00000 0.00000 0.00000 0.00000 2.55558 R8 2.54013 0.00000 0.00000 0.00000 0.00000 2.54013 R9 2.73568 0.00000 0.00000 0.00000 0.00000 2.73568 R10 2.49454 0.00000 0.00000 0.00000 0.00000 2.49454 R11 2.56897 0.00000 0.00000 0.00000 0.00000 2.56897 R12 2.49730 0.00000 0.00000 0.00000 0.00000 2.49730 R13 2.46222 0.00000 0.00000 0.00000 0.00000 2.46222 R14 2.60715 0.00000 0.00000 0.00000 0.00000 2.60716 R15 2.19182 0.00000 0.00000 0.00000 0.00000 2.19181 R16 2.04249 0.00000 0.00000 0.00000 0.00000 2.04249 R17 2.04180 0.00000 0.00000 0.00000 0.00000 2.04181 R18 2.93579 0.00000 0.00000 0.00000 0.00000 2.93579 R19 2.06050 0.00000 0.00000 0.00000 0.00000 2.06050 R20 2.06040 0.00000 0.00000 0.00000 0.00000 2.06040 R21 2.95522 0.00000 0.00000 0.00000 0.00000 2.95522 R22 2.88413 0.00000 0.00000 0.00000 0.00000 2.88413 R23 2.90171 0.00000 0.00000 0.00000 0.00000 2.90171 R24 2.84684 0.00000 0.00000 0.00000 0.00000 2.84683 R25 2.06379 0.00000 0.00000 0.00000 0.00000 2.06379 R26 2.06364 0.00000 0.00000 0.00000 0.00000 2.06364 R27 2.06424 0.00000 0.00000 0.00000 0.00000 2.06424 R28 2.06410 0.00000 0.00000 0.00000 0.00000 2.06410 R29 2.58135 0.00000 0.00000 0.00000 0.00000 2.58135 R30 2.04049 0.00000 0.00000 0.00000 0.00000 2.04049 R31 2.78673 0.00000 0.00000 0.00000 0.00000 2.78674 R32 2.71258 0.00000 0.00000 0.00000 0.00000 2.71258 R33 2.64609 0.00000 0.00000 0.00000 0.00000 2.64609 R34 2.64535 0.00000 0.00000 0.00000 0.00000 2.64535 R35 2.61841 0.00000 0.00000 0.00000 0.00000 2.61841 R36 2.04921 0.00000 0.00000 0.00000 0.00000 2.04922 R37 2.64503 0.00000 0.00000 0.00000 0.00000 2.64503 R38 2.04820 0.00000 0.00000 0.00000 0.00000 2.04820 R39 2.64400 0.00000 0.00000 0.00000 0.00000 2.64400 R40 2.61939 0.00000 0.00000 0.00000 0.00000 2.61939 R41 2.04843 0.00000 0.00000 0.00000 0.00000 2.04843 R42 2.04765 0.00000 0.00000 0.00000 0.00000 2.04765 R43 2.63380 0.00000 0.00000 0.00000 0.00000 2.63380 R44 2.63595 0.00000 0.00000 0.00000 0.00000 2.63594 R45 2.61785 0.00000 0.00000 0.00000 0.00000 2.61785 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61717 0.00000 0.00000 0.00000 0.00000 2.61717 R48 2.62747 0.00000 0.00000 0.00000 0.00000 2.62747 R49 2.04688 0.00000 0.00000 0.00000 0.00000 2.04688 R50 2.61597 0.00000 0.00000 0.00000 0.00000 2.61597 R51 2.04730 0.00000 0.00000 0.00000 0.00000 2.04730 A1 1.56332 0.00000 0.00000 0.00000 0.00000 1.56332 A2 1.86064 0.00000 0.00000 0.00000 0.00000 1.86063 A3 1.91280 0.00000 0.00000 0.00000 0.00000 1.91280 A4 2.11298 0.00000 0.00000 0.00000 0.00000 2.11298 A5 2.25554 0.00000 0.00000 0.00000 0.00000 2.25553 A6 1.78838 0.00000 0.00000 0.00000 0.00000 1.78838 A7 1.78572 0.00000 0.00000 0.00000 0.00000 1.78572 A8 1.95767 0.00000 0.00000 0.00000 0.00000 1.95767 A9 2.00893 0.00000 0.00000 0.00000 0.00000 2.00893 A10 2.12277 0.00000 0.00000 0.00000 0.00000 2.12277 A11 2.15146 0.00000 0.00000 0.00000 0.00000 2.15146 A12 1.92894 0.00000 0.00000 0.00000 0.00000 1.92894 A13 2.14437 0.00000 0.00000 0.00000 0.00000 2.14437 A14 2.20985 0.00000 0.00000 0.00000 0.00000 2.20985 A15 1.95449 0.00000 0.00000 0.00000 0.00000 1.95449 A16 1.90065 0.00000 0.00000 0.00000 0.00000 1.90064 A17 1.86028 0.00000 0.00000 0.00000 0.00000 1.86028 A18 1.93134 0.00000 0.00000 0.00000 0.00000 1.93134 A19 1.91787 0.00000 0.00000 0.00000 0.00000 1.91787 A20 1.89709 0.00000 0.00000 0.00000 0.00000 1.89709 A21 1.91354 0.00000 0.00000 0.00000 0.00000 1.91354 A22 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0.00000 0.00000 0.00000 -0.01466 D70 3.13764 0.00000 0.00000 0.00000 0.00000 3.13764 D71 3.10444 0.00000 0.00000 0.00000 0.00000 3.10445 D72 -0.02645 0.00000 0.00000 0.00000 0.00000 -0.02645 D73 2.83196 0.00000 0.00000 0.00000 0.00000 2.83197 D74 -0.30741 0.00000 0.00000 0.00000 0.00000 -0.30741 D75 -0.32082 0.00000 0.00000 0.00000 0.00000 -0.32082 D76 2.82299 0.00000 0.00000 0.00000 0.00000 2.82299 D77 3.13259 0.00000 0.00000 0.00000 -0.00001 3.13259 D78 -0.02754 0.00000 -0.00001 0.00000 -0.00001 -0.02755 D79 -0.01120 0.00000 0.00000 0.00000 0.00000 -0.01121 D80 3.11185 0.00000 0.00000 0.00000 -0.00001 3.11184 D81 -3.13623 0.00000 0.00001 0.00000 0.00000 -3.13623 D82 -0.00115 0.00000 0.00000 0.00000 0.00001 -0.00115 D83 0.00753 0.00000 0.00000 0.00000 0.00000 0.00754 D84 -3.14057 0.00000 0.00000 0.00000 0.00001 -3.14056 D85 0.00728 0.00000 0.00000 0.00000 0.00000 0.00728 D86 3.13921 0.00000 0.00000 0.00000 0.00000 3.13921 D87 -3.11603 0.00000 0.00000 0.00000 0.00000 -3.11602 D88 0.01590 0.00000 0.00000 0.00000 0.00000 0.01590 D89 3.13798 0.00000 0.00000 0.00000 0.00000 3.13798 D90 0.00040 0.00000 0.00000 0.00000 0.00000 0.00040 D91 0.00603 0.00000 0.00000 0.00000 0.00000 0.00603 D92 -3.13155 0.00000 0.00000 0.00000 0.00000 -3.13154 D93 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D94 0.00317 0.00000 0.00000 0.00000 0.00000 0.00317 D95 -0.00401 0.00000 0.00000 0.00000 0.00000 -0.00402 D96 3.14075 0.00000 0.00000 0.00000 0.00000 3.14074 D97 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 D98 -3.13507 0.00000 0.00000 0.00000 0.00000 -3.13507 D99 3.13841 0.00000 0.00000 0.00000 0.00000 3.13841 D100 0.00335 0.00000 0.00000 0.00000 0.00000 0.00335 D101 -3.10965 0.00000 0.00000 0.00000 0.00000 -3.10965 D102 0.02720 0.00000 0.00000 0.00000 0.00000 0.02720 D103 0.00175 0.00000 0.00000 0.00000 0.00000 0.00176 D104 3.13861 0.00000 0.00000 0.00000 0.00000 3.13861 D105 -0.02214 0.00000 0.00000 0.00000 0.00000 -0.02215 D106 3.10872 0.00000 0.00000 0.00000 0.00000 3.10872 D107 -3.13280 0.00000 0.00000 0.00000 0.00000 -3.13280 D108 -0.00193 0.00000 0.00000 0.00000 0.00000 -0.00193 D109 3.13917 0.00000 0.00000 0.00000 0.00000 3.13917 D110 -0.00043 0.00000 0.00000 0.00000 0.00000 -0.00043 D111 0.00235 0.00000 0.00000 0.00000 0.00000 0.00235 D112 -3.13725 0.00000 0.00000 0.00000 0.00000 -3.13725 D113 -3.14042 0.00000 0.00000 0.00000 0.00000 -3.14042 D114 0.00062 0.00000 0.00000 0.00000 0.00000 0.00062 D115 -0.00083 0.00000 0.00000 0.00000 0.00000 -0.00083 D116 3.14022 0.00000 0.00000 0.00000 0.00000 3.14022 D117 0.00069 0.00000 0.00000 0.00000 0.00000 0.00069 D118 3.14116 0.00000 0.00000 0.00000 0.00000 3.14116 D119 -3.14035 0.00000 0.00000 0.00000 0.00000 -3.14035 D120 0.00012 0.00000 0.00000 0.00000 0.00000 0.00012 D121 3.13176 0.00000 0.00000 0.00000 0.00000 3.13176 D122 0.00071 0.00000 0.00000 0.00000 0.00000 0.00071 D123 -0.00873 0.00000 0.00000 0.00000 0.00000 -0.00873 D124 -3.13978 0.00000 0.00000 0.00000 0.00000 -3.13978 Item Value Threshold Converged? Maximum Force 0.000002 0.000002 NO RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000059 0.000006 NO RMS Displacement 0.000012 0.000004 NO Predicted change in Energy=-4.088694D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992905 7.927686 6.677242 2 9 0 -2.007026 10.812339 2.835656 3 9 0 2.412028 9.469459 -0.000116 4 8 0 1.072981 8.393430 4.471205 5 7 0 1.117257 11.169688 5.084439 6 7 0 2.151767 10.906534 5.914746 7 7 0 2.699667 12.550836 4.462378 8 7 0 -0.511388 7.358182 6.486223 9 7 0 3.789808 4.281910 11.978593 10 6 0 3.071517 11.759306 5.503187 11 6 0 1.464080 12.145303 4.227291 12 6 0 -0.104885 10.396137 5.145311 13 6 0 -0.064487 9.169022 4.193427 14 6 0 -1.365202 8.319445 4.372158 15 6 0 -1.373768 7.104243 3.433530 16 6 0 -1.499387 7.859306 5.800356 17 6 0 -2.209265 7.235655 8.040534 18 6 0 -0.890949 7.007098 7.765325 19 6 0 2.997861 4.744259 11.268435 20 6 0 0.109684 6.428974 8.681392 21 6 0 -0.108391 6.398459 10.064218 22 6 0 0.832832 5.843620 10.916359 23 6 0 2.017518 5.316181 10.389620 24 6 0 2.251285 5.348926 9.010533 25 6 0 1.300600 5.902592 8.167336 26 6 0 0.062452 9.652387 2.751351 27 6 0 1.187976 9.325464 1.997129 28 6 0 1.313251 9.799690 0.701561 29 6 0 0.352931 10.600277 0.105803 30 6 0 -0.775609 10.932585 0.846862 31 6 0 -0.899273 10.457749 2.141293 32 1 0 4.042593 11.816629 5.974286 33 1 0 0.794616 12.524706 3.468805 34 1 0 0.904676 7.946523 5.320408 35 1 0 -2.219802 8.957037 4.135844 36 1 0 -2.757781 7.022037 8.945753 37 1 0 -1.011565 6.825586 10.485834 38 1 0 0.658248 5.825469 11.985914 39 1 0 3.170002 4.940431 8.605433 40 1 0 1.475417 5.924258 7.098182 41 1 0 1.961290 8.705445 2.430136 42 1 0 0.485432 10.953816 -0.909427 43 1 0 -1.558937 11.555858 0.432553 44 1 0 -0.946210 11.045169 4.900703 45 1 0 -0.210286 10.061432 6.177613 46 1 0 -0.494591 6.482329 3.614652 47 1 0 -2.270373 6.502884 3.599938 48 1 0 -1.365050 7.426654 2.389957 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.904178 0.000000 3 F 8.727970 5.419683 0.000000 4 O 4.649187 4.244123 4.789948 0.000000 5 N 5.471839 3.865988 5.515425 2.843523 0.000000 6 N 5.993545 5.175444 6.092496 3.092455 1.352357 7 N 7.660582 5.274614 5.430606 4.464327 2.190560 8 N 2.553184 5.243545 7.421350 2.764464 4.375506 9 N 9.348861 12.642906 13.126249 8.980346 10.105116 10 C 7.268902 5.814126 5.997055 4.048241 2.083779 11 C 6.607213 3.970140 5.092123 3.780080 1.344178 12 C 4.096428 3.020904 5.802500 2.419220 1.447659 13 C 4.035577 2.884005 4.879466 1.404471 2.488591 14 C 2.848912 2.997882 5.891246 2.441316 3.846275 15 C 3.717705 3.808995 5.631733 2.953871 5.045646 16 C 1.733262 4.215156 7.178944 2.944318 4.279952 17 C 1.718012 6.318570 9.539302 4.985348 5.939770 18 C 2.539612 6.326699 8.790617 4.078010 5.342957 19 C 8.191614 11.531792 12.233191 7.951348 9.113979 20 C 3.986078 7.607035 9.482295 4.744755 6.035531 21 C 4.704313 8.679819 10.820092 6.054531 7.004644 22 C 6.078627 9.902056 11.610771 6.935359 7.903112 23 C 6.760625 10.171877 11.196070 6.737155 7.951035 24 C 6.292518 9.279612 9.909412 5.591324 7.112068 25 C 4.975497 7.966982 8.981374 4.462899 6.105749 26 C 5.265208 2.373886 3.622781 2.358821 2.976258 27 C 6.429386 3.622425 2.346918 2.646312 3.596894 28 C 7.599746 4.074807 1.344884 4.030572 4.596186 29 C 7.843543 3.614756 2.351563 4.944227 5.069047 30 C 6.923810 2.342253 3.608204 4.795879 4.647173 31 C 5.599942 1.354619 4.065348 3.685063 3.638043 32 H 8.069465 6.888939 6.622796 4.774530 3.125373 33 H 6.765499 3.343990 4.897343 4.260251 2.133177 34 H 4.127043 4.781725 5.735802 0.974268 3.238775 35 H 2.848851 2.275501 6.230778 3.357461 4.114805 36 H 2.453900 7.229336 10.618162 6.047895 6.865032 37 H 4.432348 8.683913 11.343112 6.555854 7.251080 38 H 6.777332 10.756382 12.649874 7.952187 8.740808 39 H 7.114987 9.724775 9.754082 5.780359 7.444112 40 H 4.914958 7.361376 7.989463 3.627640 5.630095 41 H 6.571671 4.511206 2.587085 2.247757 3.718899 42 H 8.877716 4.500890 2.596523 5.987653 6.030940 43 H 7.363154 2.555095 4.506531 5.765298 5.380631 44 H 4.130829 2.333229 6.146434 3.360554 2.075370 45 H 3.541958 3.867921 6.737307 2.709398 2.045882 46 H 4.208335 4.652234 5.517058 2.615966 5.170074 47 H 3.467263 4.384619 6.609526 3.938438 5.954733 48 H 4.613215 3.474714 4.914450 3.348170 5.237593 6 7 8 9 10 6 N 0.000000 7 N 2.261260 0.000000 8 N 4.473229 6.431989 0.000000 9 N 9.129023 11.227512 7.624294 0.000000 10 C 1.320054 1.359440 5.759641 9.917574 0.000000 11 C 2.203399 1.321514 5.649936 11.283822 2.088243 12 C 2.438240 3.602033 3.345513 9.962237 3.475031 13 C 3.300555 4.376020 2.955634 9.967360 4.273122 14 C 4.630516 5.868218 2.474327 10.036616 5.726810 15 C 5.748325 6.878720 3.182313 10.375268 6.761187 16 C 4.757059 6.436824 1.302951 8.885042 6.015935 17 C 6.083825 8.071677 2.305143 7.760270 7.401906 18 C 5.280943 7.384782 1.379648 6.862052 6.588011 19 C 8.206796 10.361176 6.482050 1.159858 9.080440 20 C 5.645615 7.873073 2.463316 5.387460 6.876473 21 C 6.530633 8.781660 3.726329 4.831207 7.723568 22 C 7.238012 9.493455 4.871030 3.508702 8.325232 23 C 7.162023 9.377514 5.079532 2.595296 8.154876 24 C 6.362454 8.529612 4.247542 3.509267 7.353043 25 C 5.553205 7.738427 2.868481 4.832023 6.673450 26 C 3.993142 4.275924 4.420626 11.308280 4.589791 27 C 4.333174 4.331938 5.187485 11.482012 4.665164 28 C 5.394952 4.861553 6.538545 12.796510 5.476057 29 C 6.088795 5.318985 7.208882 13.881536 6.153521 30 C 5.852662 5.269558 6.681958 13.747361 6.096328 31 C 4.873315 4.766636 5.351279 12.526011 5.363167 32 H 2.099296 2.151366 6.393635 9.637821 1.080837 33 H 3.231558 2.148742 6.124004 12.220121 3.147829 34 H 3.266517 5.015766 1.926267 8.129256 4.389296 35 H 5.106431 6.101081 3.316519 10.930734 6.141694 36 H 6.955572 8.969504 3.347919 7.718635 8.262790 37 H 6.896060 9.101304 4.065799 5.634873 8.114180 38 H 8.056482 10.295705 5.827852 3.491317 9.113728 39 H 6.623518 8.677810 4.887659 3.492279 7.492042 40 H 5.165369 7.235868 2.525476 5.645540 6.256143 41 H 4.125964 4.411604 4.937721 10.681019 4.472395 42 H 7.024830 6.025745 8.283590 14.884028 6.961198 43 H 6.651721 5.946864 7.440750 14.657095 6.869777 44 H 3.262662 3.968826 4.036931 10.875112 4.124938 45 H 2.522418 4.196069 2.737419 9.113451 3.756044 46 H 5.645107 6.910044 3.002219 9.651602 6.643056 47 H 6.656260 7.875458 3.486575 10.576407 7.732278 48 H 6.074677 6.861056 4.184832 11.331545 6.938818 11 12 13 14 15 11 C 0.000000 12 C 2.522696 0.000000 13 C 3.346030 1.553553 0.000000 14 C 4.760569 2.549277 1.563837 0.000000 15 C 5.839155 3.921329 2.560268 1.535517 0.000000 16 C 5.443018 2.968035 2.521213 1.506480 2.487522 17 C 7.220730 4.774870 4.810220 3.917145 4.683996 18 C 6.668208 4.355222 4.256220 3.668890 4.359702 19 C 10.329842 8.891761 8.888883 8.909372 9.277198 20 C 7.372233 5.318674 5.261181 4.931396 5.495150 21 C 8.340779 6.338540 6.491851 6.137533 6.787145 22 C 9.211586 7.410110 7.553892 7.334005 7.902593 23 C 9.215070 7.603508 7.587618 7.528097 7.942618 24 C 8.348044 6.779810 6.569661 6.589195 6.879325 25 C 7.383910 5.594638 5.322122 5.229823 5.568225 26 C 3.218321 2.512411 1.526217 2.538099 3.003521 27 C 3.605738 3.567756 2.533153 3.629265 3.682337 28 C 4.237383 4.702528 3.806446 4.778967 4.684993 29 C 4.539650 5.064376 4.351023 5.133806 5.126159 30 C 4.232516 4.383413 3.849071 4.427622 4.658846 31 C 3.575565 3.107889 2.562995 3.125092 3.625055 32 H 3.131892 4.461678 5.200903 6.636367 7.615707 33 H 1.080477 2.854922 3.538891 4.813012 5.838198 34 H 4.374653 2.655274 1.924543 2.488091 3.075882 35 H 4.872822 2.750074 2.166480 1.092112 2.154499 36 H 8.144682 5.732867 5.869240 4.953818 5.683911 37 H 8.578902 6.487841 6.781079 6.303467 7.067095 38 H 10.039218 8.262398 8.510261 8.263385 8.882996 39 H 8.601656 7.243071 6.914384 7.064449 7.216406 40 H 6.851536 5.129207 4.619242 4.608388 4.789561 41 H 3.912750 3.807847 2.725412 3.871175 3.833179 42 H 5.363140 6.108955 5.433877 6.185459 6.094023 43 H 4.887343 5.066489 4.698356 5.102195 5.371874 44 H 2.733730 1.090368 2.190343 2.807933 4.226855 45 H 3.309045 1.090315 2.180516 2.761887 4.198649 46 H 6.023371 4.220508 2.781778 2.169510 1.092032 47 H 6.795337 4.715394 3.510905 2.171532 1.092348 48 H 5.800467 4.242383 2.824856 2.173982 1.092277 16 17 18 19 20 16 C 0.000000 17 C 2.431310 0.000000 18 C 2.226558 1.365993 0.000000 19 C 7.734898 6.613664 5.702198 0.000000 20 C 3.596572 2.537511 1.474677 4.227602 0.000000 21 C 4.716934 3.034776 2.503547 3.719586 1.400249 22 C 5.972916 4.411630 3.775462 2.453549 2.420879 23 C 6.316444 5.202719 4.266768 1.435437 2.792165 24 C 5.538483 4.939347 3.764799 2.453796 2.421010 25 C 4.155870 3.756633 2.486852 3.720113 1.399861 26 C 3.866641 6.243137 5.748605 10.258999 6.749667 27 C 4.882221 7.240946 6.555062 10.498582 7.364221 28 C 6.137893 8.534807 7.909098 11.834446 8.745742 29 C 6.585737 8.991412 8.551401 12.879944 9.539375 30 C 5.874181 8.214109 7.955368 12.694236 9.079985 31 C 4.527779 6.848286 6.598242 11.451478 7.747382 32 H 6.812063 8.021249 7.118936 8.895948 7.198821 33 H 5.697766 7.609078 7.193414 11.234940 8.049729 34 H 2.453055 4.195361 3.175595 7.072124 3.772424 35 H 2.120049 4.267303 4.329116 9.790064 5.699089 36 H 3.489713 1.079779 2.208777 6.611394 2.940063 37 H 4.822888 2.753567 2.729224 4.584744 2.161136 38 H 6.859520 5.077132 4.648615 2.675366 3.403675 39 H 6.179927 5.875686 4.633381 2.675760 3.403979 40 H 3.778654 4.023018 2.686505 4.593609 2.150934 41 H 4.904143 7.143555 6.283621 9.740688 6.905720 42 H 7.650927 10.059221 9.629244 13.898605 10.611277 43 H 6.517772 8.773168 8.654882 13.585972 9.854572 44 H 3.356353 5.095709 4.951276 9.788011 6.059520 45 H 2.579431 3.930828 3.509001 8.030006 4.423352 46 H 2.771820 4.805834 4.202448 8.590605 5.102926 47 H 2.697432 4.501065 4.416729 9.468521 5.611712 48 H 3.440357 5.716485 5.412521 10.249761 6.538529 21 22 23 24 25 21 C 0.000000 22 C 1.385601 0.000000 23 C 2.407635 1.399689 0.000000 24 C 2.789237 2.426706 1.399143 0.000000 25 C 2.414395 2.789160 2.407571 1.386120 0.000000 26 C 8.005951 9.042541 8.998229 7.904943 6.702750 27 C 8.679047 9.581338 9.337902 8.132117 7.056925 28 C 10.062245 10.964642 10.698427 9.472498 8.421717 29 C 10.818416 11.820500 11.681157 10.510693 9.378413 30 C 10.293840 11.396465 11.419711 10.343349 9.121448 31 C 8.937342 10.064401 10.147823 9.122092 7.867788 32 H 7.957059 8.390679 8.114920 7.366055 6.877778 33 H 9.046867 10.005220 10.067572 9.182835 8.135392 34 H 5.091811 5.978464 5.818422 4.709341 3.526955 35 H 6.793379 8.061471 8.385728 7.534698 6.162450 36 H 2.942632 4.261978 5.272398 5.281499 4.281302 37 H 1.084398 2.133403 3.385691 3.873399 3.401978 38 H 2.146850 1.083862 2.157578 3.408482 3.872996 39 H 3.873211 3.408591 2.157019 1.083981 2.147638 40 H 3.395687 3.872711 3.390752 2.142444 1.083569 41 H 8.239234 9.026596 8.651223 7.392696 6.419343 42 H 11.896419 12.887358 12.720011 11.529902 10.419548 43 H 11.021426 12.176223 12.282826 11.252802 9.998162 44 H 6.996838 8.149185 8.469546 7.717633 6.493469 45 H 5.341671 6.429132 6.724695 6.024324 4.851569 46 H 6.461663 7.448820 7.319207 6.159543 4.928056 47 H 6.817037 7.974618 8.117516 7.145037 5.828664 48 H 7.844148 8.946296 8.938148 7.824760 6.542672 26 27 28 29 30 26 C 0.000000 27 C 1.393748 0.000000 28 C 2.405792 1.385308 0.000000 29 C 2.825208 2.428902 1.384949 0.000000 30 C 2.443017 2.785968 2.380735 1.390395 0.000000 31 C 1.394882 2.378962 2.720502 2.394065 1.384310 32 H 5.559925 5.492951 6.270484 7.037912 7.091338 33 H 3.049757 3.543404 3.918205 3.899781 3.446018 34 H 3.196774 3.609144 4.993486 5.876984 5.634939 35 H 2.758445 4.040148 4.998683 5.055732 4.099499 36 H 7.296785 8.316138 9.604965 10.031203 9.209421 37 H 8.304609 9.118414 10.487232 11.129024 10.480119 38 H 10.013861 10.597471 11.981655 12.807382 12.337628 39 H 8.132015 8.174756 9.462089 10.593086 10.567364 40 H 5.898334 6.137717 7.480777 8.486371 8.320424 41 H 2.146034 1.081634 2.145995 3.402901 3.867496 42 H 3.908187 3.404874 2.147691 1.083161 2.162227 43 H 3.410122 3.868862 3.377271 2.162207 1.083386 44 H 2.752627 3.992854 4.928405 4.987661 4.058992 45 H 3.461355 4.469143 5.690063 6.121638 5.430968 46 H 3.332395 3.678428 4.770669 5.476113 5.248277 47 H 4.010180 4.743009 5.666734 5.989936 5.425495 48 H 2.668755 3.205891 3.956675 4.270913 3.875582 31 32 33 34 35 31 C 0.000000 32 H 6.400034 0.000000 33 H 2.983933 4.162711 0.000000 34 H 4.434779 5.025117 4.939666 0.000000 35 H 2.823857 7.125639 4.718042 3.490945 0.000000 36 H 7.845945 8.835317 8.537907 5.235589 5.212376 37 H 9.101460 8.414813 9.218511 5.622286 6.806268 38 H 10.990926 9.137147 10.836951 6.999183 8.928241 39 H 9.422575 7.413937 9.463015 4.995967 8.072196 40 H 7.124777 6.524842 7.563186 2.752414 5.623863 41 H 3.367019 5.154831 4.126344 3.169553 4.522640 42 H 3.386795 7.796367 4.661781 6.930398 6.063017 43 H 2.135601 7.883904 3.961907 6.556510 4.572197 44 H 2.821633 5.160997 2.696263 3.633667 2.562682 45 H 4.113837 4.605328 3.796734 2.539839 3.070287 46 H 4.258935 7.389768 6.180101 2.647908 3.061401 47 H 4.432665 8.586440 6.758232 3.889094 2.512494 48 H 3.076738 7.833383 5.640762 3.742922 2.474024 36 37 38 39 40 36 H 0.000000 37 H 2.336603 0.000000 38 H 4.726902 2.457386 0.000000 39 H 6.291861 4.957340 4.303469 0.000000 40 H 4.747484 4.298099 4.956556 2.472113 0.000000 41 H 8.219292 8.790108 10.065042 7.332845 5.455431 42 H 11.095129 12.212094 13.878747 11.571529 9.507803 43 H 9.719431 11.124008 13.085619 11.529212 9.238660 44 H 5.985801 7.000202 8.945376 8.242333 6.075929 45 H 4.836346 5.447339 7.241138 6.598887 4.561277 46 H 5.816695 6.899147 8.475761 6.380799 4.040712 47 H 5.393035 7.007446 8.908440 7.556052 5.157855 48 H 6.714303 8.125851 9.936796 8.085799 5.700248 41 42 43 44 45 41 H 0.000000 42 H 4.287891 0.000000 43 H 4.950474 2.518494 0.000000 44 H 4.475664 5.984610 4.538789 0.000000 45 H 4.538506 7.176804 6.087519 1.771954 0.000000 46 H 3.518050 6.435988 6.082704 4.762080 4.411302 47 H 4.911892 6.909387 6.005916 4.906909 4.853003 48 H 3.563910 5.172145 4.573768 4.424130 4.756246 46 47 48 46 H 0.000000 47 H 1.775962 0.000000 48 H 1.774634 1.771162 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2319121 0.0729733 0.0655470 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.4771064244 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4346502193 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-13308.chk" B after Tr= 0.000004 0.000000 -0.000001 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 6.55D-15 for 3644. Iteration 1 A*A^-1 deviation from orthogonality is 2.48D-15 for 3644 3432. Iteration 1 A^-1*A deviation from unit magnitude is 6.55D-15 for 3644. Iteration 1 A^-1*A deviation from orthogonality is 2.41D-15 for 3664 3476. Error on total polarization charges = 0.01037 SCF Done: E(RwB97XD) = -1794.99735037 A.U. after 3 cycles NFock= 3 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 0.000000123 0.000001897 0.000001398 2 9 0.000000279 0.000001924 0.000001388 3 9 -0.000001618 -0.000000615 -0.000000634 4 8 -0.000000423 -0.000000330 -0.000000626 5 7 0.000001616 -0.000000648 0.000000284 6 7 0.000001638 -0.000001132 -0.000000438 7 7 0.000002184 -0.000001252 -0.000000319 8 7 -0.000000123 0.000000347 0.000000157 9 7 0.000000035 -0.000003345 -0.000001784 10 6 0.000002037 -0.000001685 -0.000000785 11 6 0.000001894 -0.000000478 0.000000048 12 6 0.000000866 0.000000602 0.000000534 13 6 -0.000000017 0.000000076 0.000000306 14 6 -0.000000377 0.000001272 0.000000414 15 6 -0.000001627 0.000001323 0.000000639 16 6 -0.000000481 0.000001006 0.000000628 17 6 0.000000187 0.000001337 0.000000677 18 6 -0.000000036 0.000000381 0.000000375 19 6 0.000000106 -0.000002351 -0.000001585 20 6 -0.000000013 -0.000000206 -0.000000172 21 6 0.000000492 -0.000000365 -0.000000301 22 6 0.000000191 -0.000000843 -0.000000405 23 6 -0.000000263 -0.000001728 -0.000001201 24 6 -0.000000453 -0.000001833 -0.000001562 25 6 -0.000000702 -0.000000839 -0.000000642 26 6 -0.000000221 0.000000404 0.000000466 27 6 -0.000000720 -0.000000020 -0.000000457 28 6 -0.000001298 0.000000297 -0.000000231 29 6 -0.000000680 0.000000547 0.000000423 30 6 -0.000000114 0.000001515 0.000000375 31 6 -0.000000375 0.000001269 0.000000748 32 1 0.000002312 -0.000002446 -0.000000980 33 1 0.000001707 -0.000000059 0.000000411 34 1 -0.000000417 -0.000000429 -0.000000089 35 1 -0.000000245 0.000001845 0.000001060 36 1 0.000000379 0.000001470 0.000000990 37 1 0.000000984 0.000000015 0.000000295 38 1 0.000000904 -0.000001170 -0.000000550 39 1 -0.000001027 -0.000002268 -0.000001601 40 1 -0.000000986 -0.000001053 -0.000000838 41 1 -0.000001087 -0.000000693 -0.000000564 42 1 -0.000001028 0.000000775 0.000000321 43 1 -0.000000071 0.000001899 0.000001210 44 1 0.000001188 0.000000882 0.000000888 45 1 0.000001314 0.000000364 0.000000413 46 1 -0.000002062 0.000000790 0.000000025 47 1 -0.000002056 0.000001930 0.000000772 48 1 -0.000001915 0.000001618 0.000000520 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003345 RMS 0.000001087 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000000456 RMS 0.000000092 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 43 42 45 44 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 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= -5.23D-11 DEPred=-4.09D-11 R= 1.28D+00 Trust test= 1.28D+00 RLast= 4.81D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 -1 ITU= 0 0 -1 -1 -1 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 ITU= 0 1 -1 0 0 0 0 0 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 0 ITU= 0 -1 0 -1 0 0 0 -1 0 0 0 -1 0 0 0 0 0 0 -1 0 ITU= 1 -1 1 1 1 0 -1 0 0 Eigenvalues --- 0.00001 0.00230 0.00413 0.00587 0.00839 Eigenvalues --- 0.00883 0.00923 0.01336 0.01547 0.01621 Eigenvalues --- 0.01804 0.01862 0.01961 0.02007 0.02051 Eigenvalues --- 0.02108 0.02116 0.02150 0.02171 0.02207 Eigenvalues --- 0.02226 0.02241 0.02250 0.02276 0.02324 Eigenvalues --- 0.02331 0.02483 0.02660 0.02806 0.02926 Eigenvalues --- 0.03182 0.03952 0.04226 0.04451 0.04810 Eigenvalues --- 0.04920 0.05299 0.05490 0.05598 0.05842 Eigenvalues --- 0.05875 0.06301 0.06959 0.07234 0.08055 Eigenvalues --- 0.08762 0.09174 0.09887 0.10583 0.10736 Eigenvalues --- 0.12459 0.13747 0.13980 0.14508 0.14910 Eigenvalues --- 0.15239 0.15596 0.15813 0.15908 0.15977 Eigenvalues --- 0.15998 0.16058 0.16120 0.16582 0.16994 Eigenvalues --- 0.18168 0.19556 0.20121 0.21303 0.21963 Eigenvalues --- 0.21993 0.22443 0.22669 0.22762 0.23449 Eigenvalues --- 0.23898 0.24232 0.24532 0.24852 0.24910 Eigenvalues --- 0.25274 0.25548 0.25939 0.26504 0.28738 Eigenvalues --- 0.28945 0.29223 0.29939 0.30150 0.31497 Eigenvalues --- 0.32056 0.32918 0.33602 0.34534 0.34580 Eigenvalues --- 0.34688 0.34743 0.34829 0.35322 0.35459 Eigenvalues --- 0.35511 0.35550 0.35580 0.35603 0.35768 Eigenvalues --- 0.35892 0.36027 0.36400 0.36962 0.37557 Eigenvalues --- 0.38996 0.39235 0.39733 0.41462 0.42125 Eigenvalues --- 0.42801 0.43471 0.43584 0.44823 0.45463 Eigenvalues --- 0.45875 0.46599 0.46832 0.47359 0.47553 Eigenvalues --- 0.48469 0.48982 0.50005 0.51017 0.51850 Eigenvalues --- 0.52861 0.53629 0.55383 0.56481 0.58898 Eigenvalues --- 0.62062 0.63695 1.27976 Eigenvalue 1 is 1.16D-05 Eigenvector: D93 D89 D19 D91 D36 1 0.26875 -0.24932 0.19486 -0.17899 -0.17761 D105 D94 D7 D44 D42 1 -0.15977 0.15125 -0.14948 -0.14639 -0.14369 En-DIIS/RFO-DIIS IScMMF= 0 using points: 89 88 87 86 85 RFO step: Lambda=-4.94679860D-12. DidBck=T Rises=F RFO-DIIS coefs: 0.21544 0.06613 0.20580 0.38882 0.12380 Iteration 1 RMS(Cart)= 0.00000750 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27539 0.00000 0.00000 0.00000 0.00000 3.27539 R2 3.24657 0.00000 0.00000 0.00000 0.00000 3.24657 R3 2.55986 0.00000 0.00000 0.00000 0.00000 2.55986 R4 2.54146 0.00000 0.00000 0.00000 0.00000 2.54146 R5 2.65406 0.00000 0.00000 0.00000 0.00000 2.65406 R6 1.84110 0.00000 0.00000 0.00000 0.00000 1.84110 R7 2.55558 0.00000 0.00000 0.00000 0.00000 2.55558 R8 2.54013 0.00000 0.00000 0.00000 0.00000 2.54013 R9 2.73568 0.00000 0.00000 0.00000 0.00000 2.73568 R10 2.49454 0.00000 0.00000 0.00000 0.00000 2.49454 R11 2.56897 0.00000 0.00000 0.00000 0.00000 2.56897 R12 2.49730 0.00000 0.00000 0.00000 0.00000 2.49730 R13 2.46222 0.00000 0.00000 0.00000 0.00000 2.46222 R14 2.60716 0.00000 0.00000 0.00000 0.00000 2.60716 R15 2.19181 0.00000 0.00000 0.00000 0.00000 2.19182 R16 2.04249 0.00000 0.00000 0.00000 0.00000 2.04249 R17 2.04181 0.00000 0.00000 0.00000 0.00000 2.04181 R18 2.93579 0.00000 0.00000 0.00000 0.00000 2.93579 R19 2.06050 0.00000 0.00000 0.00000 0.00000 2.06050 R20 2.06040 0.00000 0.00000 0.00000 0.00000 2.06040 R21 2.95522 0.00000 0.00000 0.00000 0.00000 2.95522 R22 2.88413 0.00000 0.00000 0.00000 0.00000 2.88413 R23 2.90171 0.00000 0.00000 0.00000 0.00000 2.90171 R24 2.84683 0.00000 0.00000 0.00000 0.00000 2.84683 R25 2.06379 0.00000 0.00000 0.00000 0.00000 2.06379 R26 2.06364 0.00000 0.00000 0.00000 0.00000 2.06364 R27 2.06424 0.00000 0.00000 0.00000 0.00000 2.06424 R28 2.06410 0.00000 0.00000 0.00000 0.00000 2.06410 R29 2.58135 0.00000 0.00000 0.00000 0.00000 2.58135 R30 2.04049 0.00000 0.00000 0.00000 0.00000 2.04049 R31 2.78674 0.00000 0.00000 0.00000 0.00000 2.78674 R32 2.71258 0.00000 0.00000 0.00000 0.00000 2.71258 R33 2.64609 0.00000 0.00000 0.00000 0.00000 2.64609 R34 2.64535 0.00000 0.00000 0.00000 0.00000 2.64535 R35 2.61841 0.00000 0.00000 0.00000 0.00000 2.61841 R36 2.04922 0.00000 0.00000 0.00000 0.00000 2.04922 R37 2.64503 0.00000 0.00000 0.00000 0.00000 2.64503 R38 2.04820 0.00000 0.00000 0.00000 0.00000 2.04820 R39 2.64400 0.00000 0.00000 0.00000 0.00000 2.64400 R40 2.61939 0.00000 0.00000 0.00000 0.00000 2.61939 R41 2.04843 0.00000 0.00000 0.00000 0.00000 2.04843 R42 2.04765 0.00000 0.00000 0.00000 0.00000 2.04765 R43 2.63380 0.00000 0.00000 0.00000 0.00000 2.63380 R44 2.63594 0.00000 0.00000 0.00000 0.00000 2.63595 R45 2.61785 0.00000 0.00000 0.00000 0.00000 2.61785 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61717 0.00000 0.00000 0.00000 0.00000 2.61717 R48 2.62747 0.00000 0.00000 0.00000 0.00000 2.62746 R49 2.04688 0.00000 0.00000 0.00000 0.00000 2.04688 R50 2.61597 0.00000 0.00000 0.00000 0.00000 2.61597 R51 2.04730 0.00000 0.00000 0.00000 0.00000 2.04730 A1 1.56332 0.00000 0.00000 0.00000 0.00000 1.56333 A2 1.86063 0.00000 0.00000 0.00000 0.00000 1.86063 A3 1.91280 0.00000 0.00000 0.00000 0.00000 1.91280 A4 2.11298 0.00000 0.00000 0.00000 0.00000 2.11298 A5 2.25553 0.00000 0.00000 0.00000 0.00000 2.25553 A6 1.78838 0.00000 0.00000 0.00000 0.00000 1.78838 A7 1.78572 0.00000 0.00000 0.00000 0.00000 1.78572 A8 1.95767 0.00000 0.00000 0.00000 0.00000 1.95767 A9 2.00893 0.00000 0.00000 0.00000 0.00000 2.00894 A10 2.12277 0.00000 0.00000 0.00000 0.00000 2.12277 A11 2.15146 0.00000 0.00000 0.00000 0.00000 2.15146 A12 1.92894 0.00000 0.00000 0.00000 0.00000 1.92894 A13 2.14437 0.00000 0.00000 0.00000 0.00000 2.14437 A14 2.20985 0.00000 0.00000 0.00000 0.00000 2.20985 A15 1.95449 0.00000 0.00000 0.00000 0.00000 1.95449 A16 1.90064 0.00000 0.00000 0.00000 0.00000 1.90065 A17 1.86028 0.00000 0.00000 0.00000 0.00000 1.86028 A18 1.93134 0.00000 0.00000 0.00000 0.00000 1.93134 A19 1.91787 0.00000 0.00000 0.00000 0.00000 1.91787 A20 1.89709 0.00000 0.00000 0.00000 0.00000 1.89709 A21 1.91354 0.00000 0.00000 0.00000 0.00000 1.91354 A22 1.92945 0.00000 0.00000 0.00000 0.00000 1.92945 A23 1.86964 0.00000 0.00000 0.00000 0.00000 1.86964 A24 1.91501 0.00000 0.00000 0.00000 0.00000 1.91501 A25 1.90809 0.00000 0.00000 0.00000 0.00000 1.90809 A26 1.92754 0.00000 0.00000 0.00000 0.00000 1.92754 A27 1.94412 0.00000 0.00000 0.00000 0.00000 1.94412 A28 1.92663 0.00000 0.00000 0.00000 0.00000 1.92663 A29 1.88490 0.00000 0.00000 0.00000 0.00000 1.88490 A30 1.91484 0.00000 0.00000 0.00000 0.00000 1.91484 A31 1.90223 0.00000 0.00000 0.00000 0.00000 1.90222 A32 1.88995 0.00000 0.00000 0.00000 0.00000 1.88995 A33 1.92285 0.00000 0.00000 0.00000 0.00000 1.92285 A34 1.92531 0.00000 0.00000 0.00000 0.00000 1.92531 A35 1.92877 0.00000 0.00000 0.00000 0.00000 1.92877 A36 1.89867 0.00000 0.00000 0.00000 0.00000 1.89867 A37 1.89667 0.00000 0.00000 0.00000 0.00000 1.89667 A38 1.89083 0.00000 0.00000 0.00000 0.00000 1.89083 A39 1.98477 0.00000 0.00000 0.00000 0.00000 1.98477 A40 2.14638 0.00000 0.00000 0.00000 0.00000 2.14639 A41 2.15193 0.00000 0.00000 0.00000 0.00000 2.15193 A42 1.92595 0.00000 0.00000 0.00000 0.00000 1.92595 A43 2.10973 0.00000 0.00000 0.00000 0.00000 2.10973 A44 2.24728 0.00000 0.00000 0.00000 0.00000 2.24729 A45 1.99295 0.00000 0.00000 0.00000 0.00000 1.99295 A46 2.08175 0.00000 0.00000 0.00000 0.00000 2.08175 A47 2.20844 0.00000 0.00000 0.00000 0.00000 2.20844 A48 2.11336 0.00000 0.00000 0.00000 0.00000 2.11336 A49 2.09043 0.00000 0.00000 0.00000 0.00000 2.09043 A50 2.07939 0.00000 0.00000 0.00000 0.00000 2.07939 A51 2.10630 0.00000 0.00000 0.00000 0.00000 2.10631 A52 2.10029 0.00000 0.00000 0.00000 0.00000 2.10029 A53 2.07645 0.00000 0.00000 0.00000 0.00000 2.07645 A54 2.08794 0.00000 0.00000 0.00000 0.00000 2.08794 A55 2.09921 0.00000 0.00000 0.00000 0.00000 2.09921 A56 2.09599 0.00000 0.00000 0.00000 0.00000 2.09599 A57 2.09185 0.00000 0.00000 0.00000 0.00000 2.09185 A58 2.09286 0.00000 0.00000 0.00000 0.00000 2.09286 A59 2.09847 0.00000 0.00000 0.00000 0.00000 2.09847 A60 2.08788 0.00000 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0.00000 0.00000 -3.13280 D108 -0.00193 0.00000 0.00000 0.00000 0.00000 -0.00194 D109 3.13917 0.00000 0.00000 0.00000 0.00000 3.13917 D110 -0.00043 0.00000 0.00000 0.00000 0.00000 -0.00043 D111 0.00235 0.00000 0.00000 0.00000 0.00000 0.00235 D112 -3.13725 0.00000 0.00000 0.00000 0.00000 -3.13725 D113 -3.14042 0.00000 0.00000 0.00000 0.00000 -3.14042 D114 0.00062 0.00000 0.00000 0.00000 0.00000 0.00062 D115 -0.00083 0.00000 0.00000 0.00000 0.00000 -0.00083 D116 3.14022 0.00000 0.00000 0.00000 0.00000 3.14022 D117 0.00069 0.00000 0.00000 0.00000 0.00000 0.00069 D118 3.14116 0.00000 0.00000 0.00000 0.00000 3.14116 D119 -3.14035 0.00000 0.00000 0.00000 0.00000 -3.14035 D120 0.00012 0.00000 0.00000 0.00000 0.00000 0.00012 D121 3.13176 0.00000 0.00000 0.00000 0.00000 3.13176 D122 0.00071 0.00000 0.00000 0.00000 0.00000 0.00071 D123 -0.00873 0.00000 0.00000 0.00000 0.00000 -0.00873 D124 -3.13978 0.00000 0.00000 0.00000 0.00000 -3.13978 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000032 0.000006 NO RMS Displacement 0.000007 0.000004 NO Predicted change in Energy=-8.961553D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992905 7.927691 6.677246 2 9 0 -2.007023 10.812339 2.835651 3 9 0 2.412036 9.469446 -0.000108 4 8 0 1.072981 8.393432 4.471212 5 7 0 1.117252 11.169695 5.084438 6 7 0 2.151763 10.906546 5.914746 7 7 0 2.699659 12.550846 4.462374 8 7 0 -0.511390 7.358181 6.486223 9 7 0 3.789814 4.281906 11.978584 10 6 0 3.071511 11.759319 5.503185 11 6 0 1.464074 12.145309 4.227287 12 6 0 -0.104888 10.396142 5.145312 13 6 0 -0.064487 9.169023 4.193431 14 6 0 -1.365204 8.319448 4.372161 15 6 0 -1.373773 7.104247 3.433531 16 6 0 -1.499389 7.859308 5.800358 17 6 0 -2.209265 7.235659 8.040538 18 6 0 -0.890950 7.007098 7.765327 19 6 0 2.997866 4.744255 11.268427 20 6 0 0.109684 6.428972 8.681392 21 6 0 -0.108390 6.398455 10.064218 22 6 0 0.832835 5.843615 10.916356 23 6 0 2.017521 5.316177 10.389615 24 6 0 2.251284 5.348921 9.010527 25 6 0 1.300598 5.902589 8.167332 26 6 0 0.062455 9.652385 2.751354 27 6 0 1.187980 9.325459 1.997135 28 6 0 1.313258 9.799682 0.701567 29 6 0 0.352941 10.600269 0.105804 30 6 0 -0.775600 10.932579 0.846859 31 6 0 -0.899269 10.457746 2.141291 32 1 0 4.042587 11.816645 5.974283 33 1 0 0.794608 12.524707 3.468800 34 1 0 0.904673 7.946524 5.320414 35 1 0 -2.219802 8.957042 4.135848 36 1 0 -2.757781 7.022043 8.945756 37 1 0 -1.011563 6.825579 10.485835 38 1 0 0.658253 5.825463 11.985911 39 1 0 3.170000 4.940425 8.605425 40 1 0 1.475413 5.924254 7.098178 41 1 0 1.961291 8.705439 2.430145 42 1 0 0.485445 10.953804 -0.909427 43 1 0 -1.558927 11.555853 0.432546 44 1 0 -0.946215 11.045171 4.900703 45 1 0 -0.210288 10.061440 6.177616 46 1 0 -0.494598 6.482330 3.614651 47 1 0 -2.270380 6.502890 3.599940 48 1 0 -1.365056 7.426661 2.389959 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.904183 0.000000 3 F 8.727969 5.419683 0.000000 4 O 4.649186 4.244124 4.789945 0.000000 5 N 5.471839 3.865986 5.515425 2.843526 0.000000 6 N 5.993546 5.175442 6.092494 3.092459 1.352357 7 N 7.660581 5.274608 5.430607 4.464331 2.190560 8 N 2.553184 5.243549 7.421344 2.764462 4.375513 9 N 9.348862 12.642907 13.126230 8.980338 10.105121 10 C 7.268902 5.814122 5.997054 4.048245 2.083779 11 C 6.607212 3.970135 5.092125 3.780084 1.344178 12 C 4.096427 3.020905 5.802500 2.419222 1.447659 13 C 4.035576 2.884007 4.879466 1.404470 2.488592 14 C 2.848913 2.997883 5.891245 2.441317 3.846276 15 C 3.717705 3.808991 5.631731 2.953876 5.045648 16 C 1.733262 4.215160 7.178941 2.944318 4.279955 17 C 1.718012 6.318574 9.539298 4.985345 5.939771 18 C 2.539611 6.326704 8.790611 4.078007 5.342963 19 C 8.191614 11.531794 12.233172 7.951340 9.113983 20 C 3.986078 7.607038 9.482285 4.744750 6.035538 21 C 4.704314 8.679825 10.820082 6.054526 7.004651 22 C 6.078628 9.902060 11.610758 6.935353 7.903118 23 C 6.760626 10.171879 11.196054 6.737147 7.951041 24 C 6.292518 9.279613 9.909395 5.591317 7.112075 25 C 4.975496 7.966983 8.981361 4.462893 6.105756 26 C 5.265209 2.373887 3.622780 2.358821 2.976257 27 C 6.429386 3.622425 2.346917 2.646310 3.596894 28 C 7.599746 4.074808 1.344884 4.030570 4.596185 29 C 7.843545 3.614757 2.351563 4.944226 5.069045 30 C 6.923815 2.342254 3.608204 4.795879 4.647171 31 C 5.599945 1.354619 4.065349 3.685064 3.638041 32 H 8.069465 6.888935 6.622793 4.774534 3.125372 33 H 6.765495 3.343982 4.897347 4.260253 2.133177 34 H 4.127041 4.781728 5.735799 0.974268 3.238781 35 H 2.848852 2.275502 6.230779 3.357461 4.114801 36 H 2.453899 7.229340 10.618158 6.047892 6.865033 37 H 4.432349 8.683923 11.343106 6.555851 7.251089 38 H 6.777333 10.756388 12.649862 7.952180 8.740814 39 H 7.114987 9.724774 9.754063 5.780352 7.444120 40 H 4.914958 7.361377 7.989450 3.627636 5.630104 41 H 6.571668 4.511206 2.587084 2.247754 3.718902 42 H 8.877718 4.500891 2.596523 5.987652 6.030937 43 H 7.363160 2.555096 4.506531 5.765298 5.380628 44 H 4.130826 2.333230 6.146438 3.360556 2.075371 45 H 3.541958 3.867923 6.737307 2.709399 2.045881 46 H 4.208337 4.652230 5.517052 2.615972 5.170080 47 H 3.467263 4.384614 6.609524 3.938442 5.954734 48 H 4.613215 3.474705 4.914450 3.348176 5.237592 6 7 8 9 10 6 N 0.000000 7 N 2.261260 0.000000 8 N 4.473239 6.431996 0.000000 9 N 9.129031 11.227521 7.624294 0.000000 10 C 1.320054 1.359440 5.759650 9.917584 0.000000 11 C 2.203399 1.321514 5.649942 11.283828 2.088243 12 C 2.438240 3.602033 3.345518 9.962239 3.475031 13 C 3.300557 4.376021 2.955633 9.967355 4.273123 14 C 4.630518 5.868218 2.474327 10.036614 5.726812 15 C 5.748331 6.878722 3.182313 10.375267 6.761192 16 C 4.757064 6.436827 1.302951 8.885041 6.015940 17 C 6.083828 8.071679 2.305143 7.760272 7.401909 18 C 5.280951 7.384790 1.379649 6.862053 6.588019 19 C 8.206803 10.361185 6.482049 1.159859 9.080450 20 C 5.645625 7.873082 2.463316 5.387461 6.876483 21 C 6.530643 8.781669 3.726329 4.831208 7.723578 22 C 7.238021 9.493465 4.871029 3.508702 8.325242 23 C 7.162032 9.377523 5.079531 2.595296 8.154887 24 C 6.362465 8.529623 4.247541 3.509267 7.353056 25 C 5.553216 7.738437 2.868480 4.832024 6.673463 26 C 3.993140 4.275922 4.420624 11.308273 4.589789 27 C 4.333173 4.331939 5.187481 11.481999 4.665163 28 C 5.394949 4.861551 6.538541 12.796496 5.476054 29 C 6.088790 5.318979 7.208880 13.881524 6.153515 30 C 5.852658 5.269551 6.681958 13.747356 6.096322 31 C 4.873313 4.766631 5.351280 12.526007 5.363163 32 H 2.099295 2.151366 6.393645 9.637833 1.080837 33 H 3.231558 2.148742 6.124007 12.220125 3.147829 34 H 3.266526 5.015774 1.926264 8.129249 4.389305 35 H 5.106429 6.101077 3.316518 10.930732 6.141690 36 H 6.955574 8.969506 3.347919 7.718640 8.262792 37 H 6.896070 9.101316 4.065800 5.634873 8.114191 38 H 8.056490 10.295715 5.827852 3.491318 9.113738 39 H 6.623531 8.677823 4.887657 3.492280 7.492057 40 H 5.165384 7.235880 2.525474 5.645540 6.256159 41 H 4.125966 4.411610 4.937715 10.681003 4.472399 42 H 7.024826 6.025739 8.283588 14.884015 6.961191 43 H 6.651716 5.946855 7.440752 14.657092 6.869769 44 H 3.262662 3.968828 4.036935 10.875115 4.124939 45 H 2.522418 4.196069 2.737428 9.113456 3.756043 46 H 5.645117 6.910051 3.002220 9.651603 6.643065 47 H 6.656264 7.875459 3.486574 10.576408 7.732282 48 H 6.074680 6.861056 4.184831 11.331545 6.938820 11 12 13 14 15 11 C 0.000000 12 C 2.522696 0.000000 13 C 3.346031 1.553554 0.000000 14 C 4.760568 2.549278 1.563837 0.000000 15 C 5.839154 3.921331 2.560269 1.535517 0.000000 16 C 5.443020 2.968037 2.521212 1.506480 2.487522 17 C 7.220731 4.774870 4.810218 3.917145 4.683997 18 C 6.668213 4.355226 4.256219 3.668890 4.359703 19 C 10.329848 8.891763 8.888878 8.909370 9.277197 20 C 7.372240 5.318678 5.261179 4.931395 5.495150 21 C 8.340787 6.338545 6.491850 6.137533 6.787145 22 C 9.211593 7.410113 7.553889 7.334004 7.902593 23 C 9.215076 7.603511 7.587614 7.528095 7.942618 24 C 8.348052 6.779814 6.569657 6.589192 6.879324 25 C 7.383917 5.594642 5.322118 5.229821 5.568224 26 C 3.218319 2.512411 1.526217 2.538099 3.003519 27 C 3.605740 3.567757 2.533153 3.629264 3.682336 28 C 4.237383 4.702529 3.806446 4.778966 4.684991 29 C 4.539646 5.064377 4.351023 5.133806 5.126156 30 C 4.232511 4.383414 3.849073 4.427623 4.658843 31 C 3.575561 3.107890 2.562996 3.125092 3.625051 32 H 3.131892 4.461678 5.200904 6.636368 7.615712 33 H 1.080477 2.854921 3.538891 4.813008 5.838193 34 H 4.374660 2.655278 1.924543 2.488091 3.075886 35 H 4.872816 2.750070 2.166479 1.092112 2.154499 36 H 8.144683 5.732867 5.869238 4.953817 5.683912 37 H 8.578912 6.487848 6.781079 6.303469 7.067096 38 H 10.039225 8.262402 8.510258 8.263385 8.882996 39 H 8.601664 7.243074 6.914380 7.064446 7.216404 40 H 6.851544 5.129212 4.619239 4.608386 4.789560 41 H 3.912755 3.807848 2.725411 3.871173 3.833178 42 H 5.363136 6.108956 5.433878 6.185459 6.094019 43 H 4.887336 5.066490 4.698357 5.102197 5.371870 44 H 2.733731 1.090368 2.190344 2.807931 4.226852 45 H 3.309045 1.090315 2.180517 2.761889 4.198653 46 H 6.023375 4.220512 2.781780 2.169511 1.092032 47 H 6.795336 4.715394 3.510906 2.171532 1.092348 48 H 5.800464 4.242382 2.824856 2.173980 1.092277 16 17 18 19 20 16 C 0.000000 17 C 2.431310 0.000000 18 C 2.226558 1.365993 0.000000 19 C 7.734898 6.613666 5.702198 0.000000 20 C 3.596572 2.537511 1.474677 4.227602 0.000000 21 C 4.716935 3.034777 2.503547 3.719586 1.400249 22 C 5.972916 4.411631 3.775462 2.453550 2.420879 23 C 6.316443 5.202720 4.266768 1.435438 2.792165 24 C 5.538482 4.939348 3.764799 2.453796 2.421010 25 C 4.155869 3.756633 2.486852 3.720113 1.399861 26 C 3.866641 6.243136 5.748604 10.258992 6.749664 27 C 4.882219 7.240943 6.555058 10.498570 7.364214 28 C 6.137891 8.534804 7.909094 11.834432 8.745735 29 C 6.585737 8.991412 8.551399 12.879933 9.539370 30 C 5.874183 8.214112 7.955370 12.694231 9.079984 31 C 4.527781 6.848288 6.598244 11.451474 7.747382 32 H 6.812068 8.021253 7.118944 8.895960 7.198832 33 H 5.697765 7.609077 7.193417 11.234943 8.049734 34 H 2.453053 4.195356 3.175592 7.072117 3.772418 35 H 2.120049 4.267303 4.329116 9.790062 5.699089 36 H 3.489713 1.079779 2.208777 6.611399 2.940065 37 H 4.822890 2.753568 2.729224 4.584744 2.161136 38 H 6.859520 5.077133 4.648615 2.675366 3.403675 39 H 6.179925 5.875687 4.633381 2.675760 3.403980 40 H 3.778653 4.023019 2.686505 4.593608 2.150935 41 H 4.904139 7.143550 6.283614 9.740672 6.905710 42 H 7.650927 10.059221 9.629242 13.898593 10.611272 43 H 6.517775 8.773172 8.654885 13.585968 9.854573 44 H 3.356353 5.095707 4.951278 9.788014 6.059523 45 H 2.579436 3.930830 3.509007 8.030010 4.423358 46 H 2.771820 4.805837 4.202450 8.590605 5.102927 47 H 2.697431 4.501066 4.416730 9.468522 5.611713 48 H 3.440356 5.716486 5.412521 10.249760 6.538529 21 22 23 24 25 21 C 0.000000 22 C 1.385601 0.000000 23 C 2.407635 1.399689 0.000000 24 C 2.789237 2.426707 1.399143 0.000000 25 C 2.414395 2.789160 2.407571 1.386120 0.000000 26 C 8.005949 9.042537 8.998223 7.904937 6.702745 27 C 8.679041 9.581330 9.337891 8.132106 7.056916 28 C 10.062240 10.964634 10.698415 9.472486 8.421707 29 C 10.818413 11.820494 11.681148 10.510683 9.378405 30 C 10.293841 11.396464 11.419707 10.343344 9.121444 31 C 8.937344 10.064401 10.147820 9.122088 7.867786 32 H 7.957070 8.390690 8.114933 7.366071 6.877792 33 H 9.046873 10.005225 10.067577 9.182840 8.135396 34 H 5.091806 5.978457 5.818415 4.709335 3.526949 35 H 6.793379 8.061471 8.385727 7.534696 6.162448 36 H 2.942634 4.261981 5.272402 5.281503 4.281304 37 H 1.084398 2.133402 3.385691 3.873400 3.401978 38 H 2.146850 1.083862 2.157578 3.408482 3.872996 39 H 3.873211 3.408591 2.157019 1.083981 2.147638 40 H 3.395687 3.872711 3.390752 2.142443 1.083569 41 H 8.239225 9.026585 8.651209 7.392681 6.419330 42 H 11.896416 12.887352 12.720002 11.529891 10.419540 43 H 11.021430 12.176225 12.282824 11.252798 9.998159 44 H 6.996842 8.149189 8.469549 7.717637 6.493472 45 H 5.341678 6.429138 6.724700 6.024331 4.851576 46 H 6.461664 7.448821 7.319207 6.159543 4.928056 47 H 6.817037 7.974618 8.117517 7.145037 5.828664 48 H 7.844148 8.946295 8.938147 7.824758 6.542671 26 27 28 29 30 26 C 0.000000 27 C 1.393748 0.000000 28 C 2.405792 1.385308 0.000000 29 C 2.825208 2.428901 1.384949 0.000000 30 C 2.443018 2.785968 2.380735 1.390394 0.000000 31 C 1.394882 2.378962 2.720502 2.394065 1.384310 32 H 5.559923 5.492950 6.270480 7.037905 7.091332 33 H 3.049755 3.543406 3.918206 3.899779 3.446012 34 H 3.196774 3.609143 4.993485 5.876983 5.634940 35 H 2.758445 4.040149 4.998684 5.055734 4.099502 36 H 7.296784 8.316135 9.604963 10.031204 9.209423 37 H 8.304610 9.118412 10.487230 11.129025 10.480124 38 H 10.013858 10.597464 11.981648 12.807378 12.337628 39 H 8.132008 8.174744 9.462074 10.593074 10.567357 40 H 5.898329 6.137708 7.480767 8.486363 8.320419 41 H 2.146034 1.081634 2.145996 3.402901 3.867496 42 H 3.908187 3.404873 2.147690 1.083161 2.162226 43 H 3.410123 3.868862 3.377271 2.162207 1.083386 44 H 2.752629 3.992857 4.928409 4.987665 4.058995 45 H 3.461355 4.469143 5.690064 6.121639 5.430970 46 H 3.332393 3.678425 4.770663 5.476107 5.248272 47 H 4.010179 4.743009 5.666733 5.989934 5.425492 48 H 2.668753 3.205892 3.956674 4.270909 3.875575 31 32 33 34 35 31 C 0.000000 32 H 6.400029 0.000000 33 H 2.983927 4.162711 0.000000 34 H 4.434780 5.025125 4.939671 0.000000 35 H 2.823859 7.125636 4.718034 3.490944 0.000000 36 H 7.845947 8.835319 8.537905 5.235585 5.212376 37 H 9.101465 8.414825 9.218519 5.622282 6.806270 38 H 10.990927 9.137158 10.836957 6.999177 8.928241 39 H 9.422570 7.413955 9.463020 4.995962 8.072193 40 H 7.124773 6.524860 7.563191 2.752410 5.623861 41 H 3.367020 5.154834 4.126350 3.169550 4.522639 42 H 3.386795 7.796359 4.661779 6.930397 6.063020 43 H 2.135602 7.883896 3.961899 6.556511 4.572200 44 H 2.821636 5.160997 2.696264 3.633670 2.562675 45 H 4.113839 4.605327 3.796733 2.539843 3.070286 46 H 4.258930 7.389779 6.180100 2.647915 3.061401 47 H 4.432662 8.586446 6.758226 3.889097 2.512493 48 H 3.076731 7.833386 5.640755 3.742926 2.474022 36 37 38 39 40 36 H 0.000000 37 H 2.336604 0.000000 38 H 4.726905 2.457386 0.000000 39 H 6.291864 4.957340 4.303470 0.000000 40 H 4.747486 4.298099 4.956556 2.472113 0.000000 41 H 8.219286 8.790101 10.065031 7.332830 5.455419 42 H 11.095129 12.212095 13.878742 11.571516 9.507794 43 H 9.719435 11.124015 13.085622 11.529206 9.238656 44 H 5.985798 7.000209 8.945381 8.242337 6.075933 45 H 4.836347 5.447347 7.241144 6.598894 4.561286 46 H 5.816698 6.899148 8.475762 6.380798 4.040712 47 H 5.393036 7.007446 8.908441 7.556052 5.157854 48 H 6.714304 8.125851 9.936796 8.085798 5.700247 41 42 43 44 45 41 H 0.000000 42 H 4.287891 0.000000 43 H 4.950474 2.518494 0.000000 44 H 4.475667 5.984614 4.538793 0.000000 45 H 4.538506 7.176805 6.087522 1.771954 0.000000 46 H 3.518048 6.435980 6.082698 4.762080 4.411309 47 H 4.911892 6.909384 6.005912 4.906904 4.853006 48 H 3.563913 5.172141 4.573759 4.424124 4.756247 46 47 48 46 H 0.000000 47 H 1.775962 0.000000 48 H 1.774635 1.771162 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2319117 0.0729733 0.0655470 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.4769826864 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4345264743 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-13308.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= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 6.55D-15 for 3671. Iteration 1 A*A^-1 deviation from orthogonality is 2.85D-15 for 3090 1622. Iteration 1 A^-1*A deviation from unit magnitude is 6.55D-15 for 3671. Iteration 1 A^-1*A deviation from orthogonality is 2.73D-15 for 2407 74. Error on total polarization charges = 0.01037 SCF Done: E(RwB97XD) = -1794.99735037 A.U. after 2 cycles NFock= 2 Conv=0.60D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000067 0.000001991 0.000001202 2 9 0.000000398 0.000001834 0.000001276 3 9 -0.000001616 -0.000000495 -0.000000675 4 8 -0.000000525 -0.000000414 -0.000000234 5 7 0.000001279 -0.000000358 -0.000000166 6 7 0.000001768 -0.000001147 -0.000000300 7 7 0.000002006 -0.000001470 -0.000000254 8 7 -0.000000307 0.000000371 0.000000521 9 7 -0.000000168 -0.000003023 -0.000002019 10 6 0.000002326 -0.000001766 -0.000000667 11 6 0.000001799 -0.000000542 0.000000107 12 6 0.000000943 0.000000165 0.000000424 13 6 -0.000000090 0.000000563 0.000000115 14 6 -0.000000511 0.000001265 0.000000667 15 6 -0.000001705 0.000001542 0.000000460 16 6 -0.000000208 0.000001032 0.000000707 17 6 0.000000279 0.000001080 0.000000807 18 6 0.000000056 0.000000608 0.000000104 19 6 0.000000014 -0.000002702 -0.000001460 20 6 -0.000000018 -0.000000373 -0.000000257 21 6 0.000000518 -0.000000310 -0.000000199 22 6 0.000000408 -0.000001112 -0.000000602 23 6 -0.000000050 -0.000001714 -0.000001153 24 6 -0.000000618 -0.000001600 -0.000001227 25 6 -0.000000760 -0.000001031 -0.000000777 26 6 -0.000000435 0.000000528 0.000000294 27 6 -0.000000826 -0.000000106 -0.000000220 28 6 -0.000001123 0.000000077 -0.000000241 29 6 -0.000000753 0.000000709 0.000000216 30 6 -0.000000276 0.000001301 0.000000908 31 6 -0.000000051 0.000001332 0.000000678 32 1 0.000002325 -0.000002401 -0.000001029 33 1 0.000001755 0.000000011 0.000000415 34 1 -0.000000419 -0.000000317 -0.000000342 35 1 -0.000000316 0.000001816 0.000001042 36 1 0.000000472 0.000001434 0.000001003 37 1 0.000000913 0.000000168 0.000000296 38 1 0.000000906 -0.000001128 -0.000000466 39 1 -0.000000974 -0.000002242 -0.000001633 40 1 -0.000000974 -0.000000905 -0.000000795 41 1 -0.000001079 -0.000000571 -0.000000620 42 1 -0.000001013 0.000000819 0.000000321 43 1 -0.000000095 0.000001913 0.000001186 44 1 0.000001421 0.000000908 0.000000794 45 1 0.000001268 0.000000187 0.000000489 46 1 -0.000001964 0.000000752 0.000000061 47 1 -0.000002011 0.000001880 0.000000743 48 1 -0.000001901 0.000001439 0.000000497 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003023 RMS 0.000001081 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000000260 RMS 0.000000070 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 43 42 45 44 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 85 86 87 88 89 90 DE= 3.27D-11 DEPred=-8.96D-12 R=-3.65D+00 Trust test=-3.65D+00 RLast= 2.41D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 ITU= -1 0 0 -1 -1 -1 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 ITU= -1 0 1 -1 0 0 0 0 0 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 ITU= 0 0 -1 0 -1 0 0 0 -1 0 0 0 -1 0 0 0 0 0 0 -1 ITU= 0 1 -1 1 1 1 0 -1 0 0 Eigenvalues --- 0.00000 0.00006 0.00244 0.00558 0.00642 Eigenvalues --- 0.00854 0.01039 0.01079 0.01660 0.01752 Eigenvalues --- 0.01807 0.01858 0.01914 0.01975 0.02067 Eigenvalues --- 0.02118 0.02138 0.02170 0.02187 0.02218 Eigenvalues --- 0.02239 0.02248 0.02250 0.02276 0.02291 Eigenvalues --- 0.02338 0.02479 0.02678 0.02892 0.03040 Eigenvalues --- 0.03281 0.03643 0.03910 0.04557 0.04762 Eigenvalues --- 0.05109 0.05404 0.05458 0.05597 0.05791 Eigenvalues --- 0.05904 0.06485 0.06841 0.07148 0.07871 Eigenvalues --- 0.08842 0.08897 0.09134 0.10333 0.10726 Eigenvalues --- 0.13054 0.13249 0.14202 0.14686 0.15118 Eigenvalues --- 0.15378 0.15601 0.15758 0.15885 0.15942 Eigenvalues --- 0.15996 0.16015 0.16060 0.16534 0.17179 Eigenvalues --- 0.19048 0.20259 0.20952 0.21536 0.21915 Eigenvalues --- 0.21985 0.22356 0.22634 0.22875 0.23305 Eigenvalues --- 0.23783 0.24141 0.24730 0.24910 0.25060 Eigenvalues --- 0.25092 0.25463 0.25927 0.27132 0.28248 Eigenvalues --- 0.29222 0.29427 0.29980 0.30617 0.31461 Eigenvalues --- 0.32568 0.33237 0.34110 0.34370 0.34615 Eigenvalues --- 0.34663 0.34737 0.34841 0.35379 0.35482 Eigenvalues --- 0.35539 0.35545 0.35583 0.35625 0.35768 Eigenvalues --- 0.35910 0.35981 0.36062 0.36883 0.38154 Eigenvalues --- 0.38486 0.38728 0.39921 0.41129 0.42482 Eigenvalues --- 0.43144 0.43337 0.43585 0.44827 0.45343 Eigenvalues --- 0.45788 0.46197 0.46532 0.47229 0.47758 Eigenvalues --- 0.48273 0.48494 0.49163 0.50186 0.51756 Eigenvalues --- 0.52637 0.53632 0.54678 0.57833 0.58728 Eigenvalues --- 0.61805 0.64819 1.28094 Eigenvalue 1 is 2.15D-06 Eigenvector: D19 D18 D17 D67 D65 1 0.29215 0.28497 0.22663 0.21588 0.21036 D63 D16 D68 D15 D66 1 0.20356 0.17295 0.16719 0.16577 0.16166 Eigenvalue 2 is 5.94D-05 Eigenvector: D93 D89 D37 D73 D36 1 -0.26019 0.24655 0.21467 -0.21284 0.21124 D91 D38 D75 D63 D64 1 0.19169 0.19025 -0.18544 0.17880 0.17338 En-DIIS/RFO-DIIS IScMMF= 0 using points: 90 89 88 87 86 RFO step: Lambda=-2.56934000D-12. DidBck=T Rises=F RFO-DIIS coefs: 0.28598 0.18732 0.11089 0.09589 0.31992 Iteration 1 RMS(Cart)= 0.00003841 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27539 0.00000 0.00000 0.00001 0.00001 3.27540 R2 3.24657 0.00000 0.00000 0.00000 0.00000 3.24657 R3 2.55986 0.00000 0.00000 0.00000 0.00000 2.55985 R4 2.54146 0.00000 0.00000 0.00000 0.00000 2.54146 R5 2.65406 0.00000 0.00000 0.00000 0.00000 2.65407 R6 1.84110 0.00000 0.00000 0.00000 0.00000 1.84110 R7 2.55558 0.00000 0.00000 0.00000 0.00000 2.55558 R8 2.54013 0.00000 0.00000 0.00000 0.00000 2.54013 R9 2.73568 0.00000 0.00000 0.00000 0.00000 2.73568 R10 2.49454 0.00000 0.00000 0.00000 0.00000 2.49454 R11 2.56897 0.00000 0.00000 -0.00001 -0.00001 2.56896 R12 2.49730 0.00000 0.00000 0.00001 0.00001 2.49731 R13 2.46222 0.00000 0.00000 0.00000 0.00000 2.46222 R14 2.60716 0.00000 0.00000 0.00001 0.00001 2.60716 R15 2.19182 0.00000 0.00000 0.00000 0.00000 2.19182 R16 2.04249 0.00000 0.00000 0.00000 0.00000 2.04248 R17 2.04181 0.00000 0.00000 0.00001 0.00000 2.04181 R18 2.93579 0.00000 0.00000 0.00001 0.00001 2.93580 R19 2.06050 0.00000 0.00000 0.00000 0.00000 2.06050 R20 2.06040 0.00000 0.00000 0.00000 0.00000 2.06040 R21 2.95522 0.00000 0.00000 0.00000 0.00000 2.95522 R22 2.88413 0.00000 0.00000 0.00000 0.00000 2.88413 R23 2.90171 0.00000 0.00000 -0.00001 -0.00001 2.90170 R24 2.84683 0.00000 0.00000 0.00001 0.00001 2.84684 R25 2.06379 0.00000 0.00000 0.00000 0.00000 2.06379 R26 2.06364 0.00000 0.00000 0.00000 0.00000 2.06364 R27 2.06424 0.00000 0.00000 0.00000 0.00000 2.06424 R28 2.06410 0.00000 0.00000 0.00000 0.00000 2.06410 R29 2.58135 0.00000 0.00000 -0.00001 -0.00001 2.58135 R30 2.04049 0.00000 0.00000 0.00000 0.00000 2.04048 R31 2.78674 0.00000 0.00000 0.00000 0.00000 2.78674 R32 2.71258 0.00000 0.00000 0.00001 0.00001 2.71259 R33 2.64609 0.00000 0.00000 0.00000 0.00000 2.64608 R34 2.64535 0.00000 0.00000 0.00000 0.00000 2.64536 R35 2.61841 0.00000 0.00000 0.00000 0.00000 2.61841 R36 2.04922 0.00000 0.00000 0.00000 0.00000 2.04921 R37 2.64503 0.00000 0.00000 0.00000 0.00000 2.64502 R38 2.04820 0.00000 0.00000 0.00000 0.00000 2.04820 R39 2.64400 0.00000 0.00000 0.00000 0.00000 2.64400 R40 2.61939 0.00000 0.00000 0.00000 0.00000 2.61939 R41 2.04843 0.00000 0.00000 0.00000 0.00000 2.04843 R42 2.04765 0.00000 0.00000 0.00000 0.00000 2.04765 R43 2.63380 0.00000 0.00000 0.00000 0.00000 2.63380 R44 2.63595 0.00000 0.00000 0.00001 0.00000 2.63595 R45 2.61785 0.00000 0.00000 0.00000 0.00000 2.61785 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61717 0.00000 0.00000 0.00000 0.00000 2.61717 R48 2.62746 0.00000 0.00000 0.00000 0.00000 2.62747 R49 2.04688 0.00000 0.00000 0.00000 0.00000 2.04688 R50 2.61597 0.00000 0.00000 0.00000 0.00000 2.61597 R51 2.04730 0.00000 0.00000 0.00000 0.00000 2.04730 A1 1.56333 0.00000 0.00000 0.00000 0.00000 1.56332 A2 1.86063 0.00000 0.00000 0.00001 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0.00000 -0.00001 -0.00001 -3.13979 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000160 0.000006 NO RMS Displacement 0.000038 0.000004 NO Predicted change in Energy=-9.062474D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992936 7.927687 6.677240 2 9 0 -2.007028 10.812343 2.835643 3 9 0 2.412059 9.469474 -0.000081 4 8 0 1.072960 8.393415 4.471211 5 7 0 1.117247 11.169677 5.084465 6 7 0 2.151735 10.906517 5.914793 7 7 0 2.699699 12.550803 4.462431 8 7 0 -0.511415 7.358191 6.486225 9 7 0 3.789829 4.281859 11.978503 10 6 0 3.071506 11.759277 5.503251 11 6 0 1.464109 12.145281 4.227315 12 6 0 -0.104899 10.396130 5.145318 13 6 0 -0.064502 9.169015 4.193427 14 6 0 -1.365219 8.319442 4.372150 15 6 0 -1.373763 7.104235 3.433534 16 6 0 -1.499416 7.859307 5.800352 17 6 0 -2.209295 7.235663 8.040533 18 6 0 -0.890979 7.007108 7.765331 19 6 0 2.997889 4.744255 11.268368 20 6 0 0.109669 6.428996 8.681388 21 6 0 -0.108376 6.398494 10.064217 22 6 0 0.832871 5.843673 10.916344 23 6 0 2.017547 5.316235 10.389584 24 6 0 2.251292 5.348982 9.010493 25 6 0 1.300583 5.902628 8.167312 26 6 0 0.062447 9.652381 2.751353 27 6 0 1.187980 9.325461 1.997141 28 6 0 1.313266 9.799689 0.701578 29 6 0 0.352943 10.600259 0.105801 30 6 0 -0.775605 10.932564 0.846848 31 6 0 -0.899280 10.457738 2.141284 32 1 0 4.042573 11.816584 5.974368 33 1 0 0.794668 12.524697 3.468812 34 1 0 0.904650 7.946486 5.320402 35 1 0 -2.219827 8.957020 4.135823 36 1 0 -2.757803 7.022059 8.945757 37 1 0 -1.011549 6.825607 10.485845 38 1 0 0.658308 5.825520 11.985902 39 1 0 3.170002 4.940484 8.605380 40 1 0 1.475382 5.924297 7.098153 41 1 0 1.961295 8.705449 2.430158 42 1 0 0.485446 10.953794 -0.909430 43 1 0 -1.558935 11.555829 0.432528 44 1 0 -0.946234 11.045157 4.900723 45 1 0 -0.210277 10.061412 6.177619 46 1 0 -0.494595 6.482315 3.614691 47 1 0 -2.270376 6.502881 3.599915 48 1 0 -1.365009 7.426638 2.389958 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.904193 0.000000 3 F 8.727983 5.419683 0.000000 4 O 4.649191 4.244128 4.789942 0.000000 5 N 5.471840 3.866003 5.515418 2.843532 0.000000 6 N 5.993529 5.175456 6.092504 3.092470 1.352355 7 N 7.660592 5.274653 5.430593 4.464329 2.190568 8 N 2.553186 5.243546 7.421347 2.764456 4.375488 9 N 9.348870 12.642890 13.126160 8.980295 10.105073 10 C 7.268892 5.814149 5.997061 4.048250 2.083780 11 C 6.607229 3.970173 5.092095 3.780077 1.344181 12 C 4.096432 3.020915 5.802491 2.419223 1.447660 13 C 4.035585 2.884010 4.879461 1.404471 2.488600 14 C 2.848925 2.997887 5.891249 2.441312 3.846280 15 C 3.717718 3.809011 5.631741 2.953847 5.045644 16 C 1.733266 4.215162 7.178948 2.944318 4.279950 17 C 1.718010 6.318578 9.539302 4.985343 5.939754 18 C 2.539612 6.326705 8.790616 4.078006 5.342939 19 C 8.191623 11.531770 12.233104 7.951292 9.113919 20 C 3.986081 7.607028 9.482268 4.744730 6.035489 21 C 4.704331 8.679817 10.820056 6.054501 7.004589 22 C 6.078644 9.902041 11.610710 6.935312 7.903037 23 C 6.760630 10.171845 11.195989 6.737093 7.950950 24 C 6.292513 9.279568 9.909327 5.591254 7.111979 25 C 4.975488 7.966949 8.981318 4.462845 6.105682 26 C 5.265218 2.373888 3.622778 2.358823 2.976274 27 C 6.429398 3.622428 2.346914 2.646311 3.596902 28 C 7.599757 4.074808 1.344884 4.030570 4.596193 29 C 7.843555 3.614759 2.351562 4.944228 5.069072 30 C 6.923821 2.342256 3.608203 4.795881 4.647204 31 C 5.599951 1.354617 4.065351 3.685068 3.638070 32 H 8.069445 6.888960 6.622805 4.774533 3.125372 33 H 6.765535 3.344034 4.897301 4.260252 2.133184 34 H 4.127050 4.781740 5.735793 0.974269 3.238800 35 H 2.848863 2.275516 6.230785 3.357467 4.114831 36 H 2.453899 7.229343 10.618160 6.047886 6.865007 37 H 4.432375 8.683929 11.343093 6.555838 7.251043 38 H 6.777359 10.756377 12.649815 7.952144 8.740736 39 H 7.114978 9.724722 9.753983 5.780282 7.444024 40 H 4.914937 7.361329 7.989404 3.627577 5.630028 41 H 6.571683 4.511209 2.587081 2.247754 3.718895 42 H 8.877726 4.500890 2.596528 5.987655 6.030966 43 H 7.363164 2.555097 4.506531 5.765301 5.380667 44 H 4.130813 2.333247 6.146445 3.360559 2.075384 45 H 3.541976 3.867947 6.737286 2.709381 2.045864 46 H 4.208327 4.652259 5.517095 2.615943 5.170071 47 H 3.467289 4.384623 6.609527 3.938422 5.954735 48 H 4.613239 3.474741 4.914439 3.348129 5.237586 6 7 8 9 10 6 N 0.000000 7 N 2.261260 0.000000 8 N 4.473200 6.431968 0.000000 9 N 9.128967 11.227429 7.624280 0.000000 10 C 1.320056 1.359434 5.759612 9.917493 0.000000 11 C 2.203394 1.321518 5.649920 11.283762 2.088237 12 C 2.438233 3.602043 3.345499 9.962210 3.475030 13 C 3.300564 4.376032 2.955628 9.967325 4.273131 14 C 4.630515 5.868230 2.474328 10.036594 5.726813 15 C 5.748315 6.878722 3.182305 10.375211 6.761181 16 C 4.757046 6.436826 1.302952 8.885032 6.015926 17 C 6.083791 8.071663 2.305142 7.760287 7.401874 18 C 5.280908 7.384759 1.379652 6.862053 6.587974 19 C 8.206717 10.361075 6.482034 1.159859 9.080337 20 C 5.645554 7.873016 2.463309 5.387462 6.876405 21 C 6.530551 8.781583 3.726323 4.831215 7.723475 22 C 7.237907 9.493346 4.871018 3.508711 8.325109 23 C 7.161914 9.377390 5.079512 2.595300 8.154745 24 C 6.362348 8.529488 4.247517 3.509264 7.352917 25 C 5.553125 7.738339 2.868458 4.832021 6.673359 26 C 3.993162 4.275949 4.420622 11.308236 4.589815 27 C 4.333192 4.331948 5.187482 11.481948 4.665184 28 C 5.394971 4.861567 6.538542 12.796440 5.476081 29 C 6.088829 5.319033 7.208879 13.881478 6.153566 30 C 5.852697 5.269618 6.681954 13.747320 6.096377 31 C 4.873343 4.766686 5.351275 12.525978 5.363206 32 H 2.099295 2.151359 6.393596 9.637717 1.080836 33 H 3.231557 2.148744 6.124004 12.220075 3.147825 34 H 3.266544 5.015780 1.926259 8.129210 4.389314 35 H 5.106449 6.101121 3.316521 10.930724 6.141719 36 H 6.955524 8.969478 3.347915 7.718661 8.262743 37 H 6.895992 9.101249 4.065801 5.634884 8.114104 38 H 8.056377 10.295597 5.827845 3.491327 9.113603 39 H 6.623419 8.677682 4.887633 3.492268 7.491919 40 H 5.165299 7.235784 2.525445 5.645537 6.256063 41 H 4.125972 4.411589 4.937720 10.680945 4.472397 42 H 7.024868 6.025798 8.283586 14.883967 6.961249 43 H 6.651760 5.946936 7.440746 14.657062 6.869833 44 H 3.262662 3.968866 4.036904 10.875084 4.124954 45 H 2.522376 4.196057 2.737394 9.113416 3.756011 46 H 5.645095 6.910045 3.002192 9.651511 6.643047 47 H 6.656255 7.875464 3.486587 10.576378 7.732276 48 H 6.074661 6.861054 4.184819 11.331469 6.938806 11 12 13 14 15 11 C 0.000000 12 C 2.522706 0.000000 13 C 3.346036 1.553558 0.000000 14 C 4.760580 2.549280 1.563836 0.000000 15 C 5.839157 3.921326 2.560257 1.535514 0.000000 16 C 5.443023 2.968033 2.521215 1.506484 2.487519 17 C 7.220725 4.774861 4.810219 3.917151 4.683997 18 C 6.668194 4.355210 4.256219 3.668896 4.359700 19 C 10.329766 8.891722 8.888842 8.909348 9.277148 20 C 7.372190 5.318645 5.261163 4.931391 5.495134 21 C 8.340725 6.338507 6.491832 6.137534 6.787137 22 C 9.211505 7.410062 7.553859 7.333996 7.902575 23 C 9.214972 7.603449 7.587569 7.528072 7.942579 24 C 8.347941 6.779743 6.569603 6.589159 6.879274 25 C 7.383835 5.594585 5.322076 5.229793 5.568181 26 C 3.218334 2.512417 1.526217 2.538098 3.003517 27 C 3.605733 3.567757 2.533151 3.629266 3.682335 28 C 4.237379 4.702527 3.806443 4.778966 4.684995 29 C 4.539677 5.064387 4.351023 5.133804 5.126158 30 C 4.232560 4.383429 3.849073 4.427618 4.658845 31 C 3.575603 3.107903 2.562997 3.125088 3.625055 32 H 3.131886 4.461674 5.200907 6.636364 7.615692 33 H 1.080480 2.854942 3.538905 4.813035 5.838215 34 H 4.374667 2.655297 1.924553 2.488089 3.075845 35 H 4.872860 2.750098 2.166492 1.092113 2.154495 36 H 8.144669 5.732852 5.869236 4.953824 5.683918 37 H 8.578869 6.487825 6.781075 6.303482 7.067102 38 H 10.039141 8.262357 8.510234 8.263385 8.882985 39 H 8.601547 7.243002 6.914319 7.064405 7.216343 40 H 6.851458 5.129147 4.619185 4.608343 4.789501 41 H 3.912724 3.807841 2.725410 3.871179 3.833178 42 H 5.363168 6.108966 5.433877 6.185455 6.094021 43 H 4.887398 5.066509 4.698358 5.102190 5.371872 44 H 2.733771 1.090370 2.190349 2.807928 4.226853 45 H 3.309043 1.090315 2.180515 2.761896 4.198643 46 H 6.023373 4.220502 2.781775 2.169509 1.092034 47 H 6.795343 4.715395 3.510898 2.171531 1.092348 48 H 5.800464 4.242378 2.824836 2.173979 1.092277 16 17 18 19 20 16 C 0.000000 17 C 2.431310 0.000000 18 C 2.226562 1.365990 0.000000 19 C 7.734888 6.613682 5.702198 0.000000 20 C 3.596570 2.537518 1.474677 4.227603 0.000000 21 C 4.716939 3.034800 2.503549 3.719592 1.400246 22 C 5.972915 4.411654 3.775463 2.453557 2.420878 23 C 6.316430 5.202733 4.266765 1.435442 2.792162 24 C 5.538461 4.939354 3.764795 2.453792 2.421010 25 C 4.155849 3.756633 2.486847 3.720111 1.399862 26 C 3.866643 6.243137 5.748606 10.258950 6.749649 27 C 4.882225 7.240947 6.555062 10.498516 7.364198 28 C 6.137896 8.534807 7.909097 11.834375 8.745719 29 C 6.585739 8.991414 8.551402 12.879884 9.539356 30 C 5.874182 8.214112 7.955370 12.694191 9.079970 31 C 4.527780 6.848288 6.598244 11.451440 7.747368 32 H 6.812046 8.021205 7.118886 8.895820 7.198736 33 H 5.697787 7.609094 7.193419 11.234880 8.049705 34 H 2.453056 4.195358 3.175593 7.072073 3.772399 35 H 2.120052 4.267310 4.329124 9.790053 5.699089 36 H 3.489713 1.079777 2.208768 6.611422 2.940069 37 H 4.822903 2.753596 2.729226 4.584753 2.161133 38 H 6.859526 5.077163 4.648619 2.675374 3.403674 39 H 6.179900 5.875690 4.633377 2.675749 3.403980 40 H 3.778621 4.023009 2.686498 4.593606 2.150936 41 H 4.904149 7.143556 6.283621 9.740612 6.905696 42 H 7.650928 10.059222 9.629244 13.898543 10.611258 43 H 6.517772 8.773171 8.654884 13.585934 9.854560 44 H 3.356335 5.095681 4.951249 9.787970 6.059480 45 H 2.579434 3.930824 3.508982 8.029957 4.423310 46 H 2.771802 4.805810 4.202421 8.590522 5.102882 47 H 2.697442 4.501087 4.416749 9.468503 5.611724 48 H 3.440357 5.716492 5.412517 10.249693 6.538506 21 22 23 24 25 21 C 0.000000 22 C 1.385602 0.000000 23 C 2.407633 1.399687 0.000000 24 C 2.789237 2.426706 1.399143 0.000000 25 C 2.414394 2.789159 2.407569 1.386120 0.000000 26 C 8.005932 9.042504 8.998175 7.904880 6.702704 27 C 8.679020 9.581290 9.337835 8.132043 7.056873 28 C 10.062217 10.964593 10.698357 9.472422 8.421664 29 C 10.818396 11.820460 11.681096 10.510622 9.378364 30 C 10.293827 11.396435 11.419661 10.343288 9.121403 31 C 8.937330 10.064374 10.147778 9.122036 7.867746 32 H 7.956943 8.390529 8.114764 7.365909 6.877673 33 H 9.046835 10.005163 10.067495 9.182749 8.135333 34 H 5.091785 5.978422 5.818364 4.709272 3.526898 35 H 6.793389 8.061473 8.385713 7.534670 6.162426 36 H 2.942660 4.262011 5.272422 5.281516 4.281308 37 H 1.084397 2.133403 3.385689 3.873398 3.401976 38 H 2.146853 1.083862 2.157575 3.408481 3.872996 39 H 3.873211 3.408590 2.157018 1.083981 2.147639 40 H 3.395686 3.872712 3.390752 2.142445 1.083570 41 H 8.239201 9.026541 8.651150 7.392617 6.419289 42 H 11.896399 12.887318 12.719950 11.529831 10.419499 43 H 11.021418 12.176200 12.282781 11.252745 9.998119 44 H 6.996795 8.149131 8.469482 7.717564 6.493410 45 H 5.341628 6.429074 6.724623 6.024243 4.851501 46 H 6.461624 7.448769 7.319138 6.159467 4.927987 47 H 6.817063 7.974636 8.117513 7.145021 5.828650 48 H 7.844135 8.946267 8.938093 7.824690 6.542614 26 27 28 29 30 26 C 0.000000 27 C 1.393749 0.000000 28 C 2.405790 1.385307 0.000000 29 C 2.825209 2.428902 1.384948 0.000000 30 C 2.443018 2.785969 2.380733 1.390395 0.000000 31 C 1.394885 2.378967 2.720504 2.394069 1.384311 32 H 5.559947 5.492971 6.270510 7.037961 7.091389 33 H 3.049770 3.543391 3.918188 3.899798 3.446062 34 H 3.196780 3.609143 4.993483 5.876986 5.634945 35 H 2.758452 4.040156 4.998688 5.055735 4.099500 36 H 7.296783 8.316136 9.604964 10.031205 9.209423 37 H 8.304606 9.118404 10.487222 11.129023 10.480125 38 H 10.013831 10.597428 11.981610 12.807348 12.337606 39 H 8.131943 8.174671 9.461999 10.593003 10.567291 40 H 5.898277 6.137658 7.480717 8.486311 8.320366 41 H 2.146035 1.081634 2.145995 3.402901 3.867497 42 H 3.908188 3.404876 2.147693 1.083161 2.162224 43 H 3.410123 3.868863 3.377270 2.162207 1.083386 44 H 2.752645 3.992870 4.928423 4.987692 4.059026 45 H 3.461357 4.469132 5.690054 6.121646 5.430987 46 H 3.332412 3.678451 4.770699 5.476138 5.248298 47 H 4.010171 4.743002 5.666727 5.989920 5.425477 48 H 2.668739 3.205868 3.956661 4.270902 3.875578 31 32 33 34 35 31 C 0.000000 32 H 6.400072 0.000000 33 H 2.983976 4.162706 0.000000 34 H 4.434788 5.025126 4.939687 0.000000 35 H 2.823860 7.125658 4.718094 3.490954 0.000000 36 H 7.845945 8.835255 8.537916 5.235582 5.212385 37 H 9.101466 8.414714 9.218503 5.622276 6.806294 38 H 10.990907 9.136993 10.836900 6.999147 8.928252 39 H 9.422509 7.413794 9.462919 4.995892 8.072159 40 H 7.124722 6.524754 7.563120 2.752341 5.623822 41 H 3.367024 5.154833 4.126315 3.169548 4.522649 42 H 3.386797 7.796424 4.661797 6.930400 6.063018 43 H 2.135601 7.883963 3.961966 6.556517 4.572196 44 H 2.821661 5.161008 2.696322 3.633684 2.562699 45 H 4.113855 4.605288 3.796752 2.539842 3.070326 46 H 4.258954 7.389750 6.180119 2.647855 3.061400 47 H 4.432651 8.586431 6.758251 3.889070 2.512479 48 H 3.076737 7.833363 5.640775 3.742873 2.474030 36 37 38 39 40 36 H 0.000000 37 H 2.336636 0.000000 38 H 4.726944 2.457391 0.000000 39 H 6.291874 4.957339 4.303466 0.000000 40 H 4.747480 4.298097 4.956556 2.472116 0.000000 41 H 8.219289 8.790090 10.064989 7.332755 5.455373 42 H 11.095130 12.212092 13.878712 11.571445 9.507744 43 H 9.719435 11.124019 13.085605 11.529143 9.238603 44 H 5.985766 7.000175 8.945329 8.242263 6.075864 45 H 4.836335 5.447318 7.241089 6.598804 4.561201 46 H 5.816674 6.899120 8.475715 6.380712 4.040632 47 H 5.393066 7.007484 8.908467 7.556023 5.157823 48 H 6.714317 8.125857 9.936776 8.085713 5.700171 41 42 43 44 45 41 H 0.000000 42 H 4.287893 0.000000 43 H 4.950475 2.518490 0.000000 44 H 4.475672 5.984641 4.538828 0.000000 45 H 4.538483 7.176813 6.087547 1.771962 0.000000 46 H 3.518073 6.436014 6.082723 4.762078 4.411279 47 H 4.911891 6.909368 6.005894 4.906905 4.853011 48 H 3.563885 5.172135 4.573768 4.424137 4.756240 46 47 48 46 H 0.000000 47 H 1.775961 0.000000 48 H 1.774637 1.771161 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2319100 0.0729740 0.0655474 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.4786179740 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4361617680 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-13308.chk" B after Tr= -0.000011 0.000014 -0.000020 Rot= 1.000000 -0.000001 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 6.00D-15 for 1829. Iteration 1 A*A^-1 deviation from orthogonality is 2.68D-15 for 2850 2446. Iteration 1 A^-1*A deviation from unit magnitude is 6.00D-15 for 3659. Iteration 1 A^-1*A deviation from orthogonality is 1.96D-15 for 3519 3441. Error on total polarization charges = 0.01037 SCF Done: E(RwB97XD) = -1794.99735037 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 0.000001028 0.000002065 -0.000000549 2 9 -0.000000569 0.000001220 0.000001451 3 9 -0.000001410 -0.000000889 -0.000001355 4 8 0.000000703 -0.000000091 -0.000001718 5 7 0.000003404 0.000002779 -0.000005005 6 7 0.000003809 -0.000000910 0.000001502 7 7 -0.000004290 -0.000001822 -0.000003009 8 7 -0.000003266 -0.000000183 0.000000344 9 7 -0.000000584 -0.000002981 -0.000002691 10 6 0.000003966 -0.000005787 0.000002648 11 6 0.000000610 0.000001544 -0.000001161 12 6 0.000001277 -0.000001523 0.000001132 13 6 0.000000217 0.000001869 0.000002975 14 6 -0.000001733 0.000000091 0.000003177 15 6 -0.000001457 -0.000001052 -0.000000357 16 6 0.000000767 0.000001529 0.000001305 17 6 -0.000000182 0.000001655 0.000002877 18 6 0.000003369 0.000000979 -0.000004272 19 6 -0.000000988 0.000000579 -0.000000937 20 6 0.000000949 0.000000896 -0.000001100 21 6 0.000000199 -0.000000587 0.000000984 22 6 -0.000000352 -0.000002026 0.000000286 23 6 0.000002791 -0.000005278 -0.000001312 24 6 -0.000002008 -0.000003130 -0.000001548 25 6 0.000000181 0.000000228 -0.000001353 26 6 -0.000001002 0.000001081 -0.000000221 27 6 -0.000002260 0.000001145 0.000000889 28 6 -0.000000351 -0.000000459 -0.000001403 29 6 -0.000002003 0.000001518 0.000001352 30 6 -0.000000915 0.000000883 0.000001705 31 6 0.000003744 0.000000996 0.000000174 32 1 0.000002684 -0.000002347 -0.000000235 33 1 0.000002619 -0.000001366 0.000001620 34 1 -0.000001719 0.000001349 -0.000000295 35 1 0.000000848 0.000002783 0.000001034 36 1 -0.000000760 0.000000904 0.000001693 37 1 0.000000544 0.000000657 0.000000671 38 1 0.000000459 -0.000001003 -0.000000522 39 1 -0.000000893 -0.000001986 -0.000001778 40 1 -0.000001183 -0.000001413 0.000000086 41 1 -0.000001120 -0.000000738 -0.000000559 42 1 -0.000000468 0.000000620 0.000000252 43 1 0.000000037 0.000002057 0.000001095 44 1 0.000002992 0.000001116 0.000001097 45 1 -0.000000891 0.000000112 -0.000000017 46 1 -0.000002858 0.000001452 -0.000000554 47 1 -0.000002176 0.000001963 0.000001029 48 1 -0.000001758 0.000001502 0.000000571 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005787 RMS 0.000001839 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000004778 RMS 0.000000979 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 43 42 45 44 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 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= 7.15D-10 DEPred=-9.06D-12 R=-7.89D+01 Trust test=-7.89D+01 RLast= 2.23D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 0 0 -1 0 ITU= -1 -1 0 0 -1 -1 -1 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 ITU= 0 -1 0 1 -1 0 0 0 0 0 -1 0 0 -1 -1 0 -1 -1 0 -1 ITU= -1 0 0 -1 0 -1 0 0 0 -1 0 0 0 -1 0 0 0 0 0 0 ITU= -1 0 1 -1 1 1 1 0 -1 0 0 Eigenvalues --- 0.00002 0.00029 0.00229 0.00284 0.00466 Eigenvalues --- 0.00545 0.00884 0.00929 0.01062 0.01482 Eigenvalues --- 0.01565 0.01839 0.01864 0.01896 0.01980 Eigenvalues --- 0.02086 0.02111 0.02134 0.02160 0.02175 Eigenvalues --- 0.02208 0.02233 0.02256 0.02261 0.02291 Eigenvalues --- 0.02368 0.02408 0.02459 0.02470 0.02674 Eigenvalues --- 0.02980 0.03332 0.03767 0.03965 0.04543 Eigenvalues --- 0.04856 0.05007 0.05164 0.05410 0.05561 Eigenvalues --- 0.05737 0.05895 0.06219 0.06675 0.06984 Eigenvalues --- 0.07804 0.07926 0.08723 0.09150 0.11842 Eigenvalues --- 0.12225 0.13784 0.14021 0.14787 0.15006 Eigenvalues --- 0.15463 0.15576 0.15777 0.15811 0.15907 Eigenvalues --- 0.15996 0.16001 0.16012 0.16457 0.17543 Eigenvalues --- 0.18830 0.19214 0.19398 0.21004 0.21559 Eigenvalues --- 0.21941 0.22007 0.22180 0.22638 0.22961 Eigenvalues --- 0.23161 0.23637 0.24444 0.24643 0.24863 Eigenvalues --- 0.25000 0.25222 0.25563 0.26828 0.27637 Eigenvalues --- 0.28560 0.29012 0.29786 0.30210 0.30572 Eigenvalues --- 0.31363 0.33194 0.33650 0.34245 0.34507 Eigenvalues --- 0.34634 0.34689 0.34868 0.34995 0.35405 Eigenvalues --- 0.35494 0.35535 0.35591 0.35633 0.35693 Eigenvalues --- 0.35817 0.35852 0.36201 0.36458 0.37016 Eigenvalues --- 0.38441 0.38987 0.39354 0.40077 0.41109 Eigenvalues --- 0.42470 0.43189 0.43802 0.43889 0.45408 Eigenvalues --- 0.45521 0.46636 0.46765 0.47205 0.47363 Eigenvalues --- 0.47789 0.48115 0.49454 0.49970 0.51518 Eigenvalues --- 0.52105 0.53346 0.53544 0.55635 0.58971 Eigenvalues --- 0.62820 0.65029 1.27522 Eigenvalue 1 is 1.88D-05 Eigenvector: D7 D5 D37 D64 D48 1 0.24900 0.23373 0.22371 0.21302 0.17881 D6 D52 D50 D66 D68 1 0.17439 0.16962 0.16709 0.16341 0.16037 En-DIIS/RFO-DIIS IScMMF= 0 using points: 91 90 89 88 87 RFO step: Lambda=-4.77920575D-10. DidBck=T Rises=F RFO-DIIS coefs: 0.00274 0.18196 0.39427 0.44780 -0.02677 Iteration 1 RMS(Cart)= 0.00007175 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27540 0.00000 -0.00001 -0.00001 -0.00001 3.27538 R2 3.24657 0.00000 0.00000 0.00001 0.00001 3.24658 R3 2.55985 0.00000 0.00000 0.00000 0.00001 2.55986 R4 2.54146 0.00000 0.00000 0.00000 0.00000 2.54146 R5 2.65407 0.00000 0.00000 0.00000 0.00000 2.65406 R6 1.84110 0.00000 0.00000 0.00000 0.00001 1.84111 R7 2.55558 0.00000 0.00000 0.00001 0.00001 2.55559 R8 2.54013 0.00000 -0.00001 0.00000 0.00000 2.54013 R9 2.73568 0.00000 0.00000 0.00000 0.00000 2.73568 R10 2.49454 0.00000 0.00000 0.00000 0.00000 2.49454 R11 2.56896 0.00000 0.00001 0.00000 0.00001 2.56897 R12 2.49731 0.00000 -0.00001 -0.00001 -0.00001 2.49729 R13 2.46222 0.00000 0.00000 0.00000 -0.00001 2.46222 R14 2.60716 0.00000 -0.00001 0.00000 -0.00001 2.60715 R15 2.19182 0.00000 0.00000 0.00000 0.00000 2.19181 R16 2.04248 0.00000 0.00000 0.00000 0.00000 2.04248 R17 2.04181 0.00000 -0.00001 0.00000 -0.00001 2.04180 R18 2.93580 0.00000 -0.00001 0.00000 -0.00001 2.93579 R19 2.06050 0.00000 0.00000 0.00000 0.00000 2.06050 R20 2.06040 0.00000 0.00000 0.00000 0.00000 2.06040 R21 2.95522 0.00000 0.00000 -0.00002 -0.00001 2.95521 R22 2.88413 0.00000 0.00000 -0.00001 -0.00001 2.88412 R23 2.90170 0.00000 0.00001 0.00000 0.00000 2.90170 R24 2.84684 0.00000 -0.00001 0.00000 -0.00001 2.84684 R25 2.06379 0.00000 0.00000 0.00000 0.00000 2.06380 R26 2.06364 0.00000 0.00000 0.00000 0.00000 2.06364 R27 2.06424 0.00000 0.00000 0.00000 0.00000 2.06424 R28 2.06410 0.00000 0.00000 0.00000 0.00000 2.06410 R29 2.58135 0.00000 0.00001 0.00000 0.00001 2.58135 R30 2.04048 0.00000 0.00000 0.00000 0.00000 2.04049 R31 2.78674 0.00000 0.00000 0.00000 0.00000 2.78673 R32 2.71259 0.00000 -0.00001 0.00001 0.00000 2.71259 R33 2.64608 0.00000 0.00000 0.00000 0.00000 2.64608 R34 2.64536 0.00000 0.00000 -0.00001 -0.00001 2.64535 R35 2.61841 0.00000 0.00000 0.00000 0.00000 2.61841 R36 2.04921 0.00000 0.00000 0.00000 0.00000 2.04922 R37 2.64502 0.00000 0.00000 0.00000 0.00000 2.64502 R38 2.04820 0.00000 0.00000 0.00000 0.00000 2.04820 R39 2.64400 0.00000 0.00000 0.00000 0.00000 2.64399 R40 2.61939 0.00000 0.00000 0.00001 0.00001 2.61939 R41 2.04843 0.00000 0.00000 0.00000 0.00000 2.04843 R42 2.04765 0.00000 0.00000 0.00000 0.00000 2.04765 R43 2.63380 0.00000 0.00000 0.00000 0.00000 2.63380 R44 2.63595 0.00000 -0.00001 0.00000 -0.00001 2.63594 R45 2.61785 0.00000 0.00000 0.00000 0.00000 2.61785 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61717 0.00000 0.00000 -0.00001 0.00000 2.61717 R48 2.62747 0.00000 0.00000 0.00000 0.00000 2.62747 R49 2.04688 0.00000 0.00000 0.00000 0.00000 2.04688 R50 2.61597 0.00000 0.00000 0.00000 -0.00001 2.61596 R51 2.04730 0.00000 0.00000 0.00000 0.00000 2.04730 A1 1.56332 0.00000 0.00000 0.00000 0.00000 1.56333 A2 1.86065 0.00000 -0.00001 0.00001 0.00000 1.86065 A3 1.91279 0.00000 0.00001 0.00000 0.00001 1.91280 A4 2.11297 0.00000 0.00001 0.00000 0.00001 2.11298 A5 2.25555 0.00000 -0.00001 0.00000 -0.00001 2.25553 A6 1.78838 0.00000 0.00000 0.00000 -0.00001 1.78837 A7 1.78571 0.00000 0.00000 0.00001 0.00001 1.78572 A8 1.95767 0.00000 0.00000 0.00001 0.00001 1.95767 A9 2.00894 0.00000 -0.00001 0.00000 0.00000 2.00894 A10 2.12276 0.00000 0.00000 0.00000 0.00000 2.12276 A11 2.15146 0.00000 0.00000 0.00000 0.00001 2.15146 A12 1.92894 0.00000 0.00000 0.00000 -0.00001 1.92893 A13 2.14437 0.00000 0.00000 0.00001 0.00000 2.14437 A14 2.20984 0.00000 0.00001 0.00000 0.00001 2.20985 A15 1.95450 0.00000 -0.00001 0.00000 -0.00001 1.95449 A16 1.90066 0.00000 -0.00002 0.00000 -0.00002 1.90064 A17 1.86025 0.00000 0.00002 -0.00001 0.00001 1.86026 A18 1.93134 0.00000 0.00000 0.00001 0.00001 1.93134 A19 1.91787 0.00000 0.00001 0.00001 0.00001 1.91788 A20 1.89710 0.00000 -0.00001 0.00001 0.00000 1.89710 A21 1.91354 0.00000 0.00000 0.00000 0.00000 1.91354 A22 1.92944 0.00000 0.00000 0.00001 0.00001 1.92946 A23 1.86964 0.00000 0.00000 0.00000 0.00000 1.86964 A24 1.91501 0.00000 0.00000 0.00001 0.00001 1.91502 A25 1.90810 0.00000 0.00000 0.00001 0.00000 1.90810 A26 1.92754 0.00000 0.00000 -0.00002 -0.00002 1.92752 A27 1.94411 0.00000 0.00001 -0.00001 0.00000 1.94411 A28 1.92663 0.00000 0.00000 0.00001 0.00001 1.92664 A29 1.88491 0.00000 -0.00002 0.00000 -0.00002 1.88490 A30 1.91483 0.00000 0.00000 -0.00001 -0.00001 1.91483 A31 1.90222 0.00000 0.00000 0.00000 0.00000 1.90222 A32 1.88994 0.00000 0.00000 0.00001 0.00001 1.88996 A33 1.92285 0.00000 0.00000 0.00000 0.00000 1.92285 A34 1.92531 0.00000 0.00000 0.00000 0.00000 1.92531 A35 1.92877 0.00000 0.00000 0.00000 0.00000 1.92877 A36 1.89866 0.00000 0.00000 0.00000 0.00000 1.89867 A37 1.89667 0.00000 0.00000 0.00000 0.00000 1.89667 A38 1.89083 0.00000 0.00000 0.00000 0.00001 1.89083 A39 1.98477 0.00000 0.00000 0.00000 0.00000 1.98477 A40 2.14639 0.00000 -0.00001 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0.00002 0.00004 0.30966 D68 -2.84754 0.00000 0.00001 0.00003 0.00005 -2.84750 D69 -0.01466 0.00000 0.00000 -0.00001 -0.00001 -0.01466 D70 3.13763 0.00000 0.00000 0.00000 0.00000 3.13763 D71 3.10447 0.00000 -0.00002 -0.00002 -0.00004 3.10443 D72 -0.02643 0.00000 -0.00002 -0.00001 -0.00003 -0.02646 D73 2.83195 0.00000 0.00002 0.00002 0.00003 2.83198 D74 -0.30741 0.00000 0.00000 0.00002 0.00002 -0.30739 D75 -0.32083 0.00000 0.00001 0.00001 0.00003 -0.32081 D76 2.82299 0.00000 0.00000 0.00002 0.00001 2.82301 D77 3.13260 0.00000 -0.00001 0.00001 0.00001 3.13260 D78 -0.02752 0.00000 -0.00002 0.00001 0.00000 -0.02753 D79 -0.01122 0.00000 0.00001 0.00001 0.00002 -0.01120 D80 3.11185 0.00000 0.00000 0.00001 0.00001 3.11186 D81 -3.13624 0.00000 0.00001 -0.00001 0.00000 -3.13624 D82 -0.00115 0.00000 0.00000 -0.00001 -0.00001 -0.00116 D83 0.00754 0.00000 -0.00001 -0.00001 -0.00002 0.00753 D84 -3.14055 0.00000 -0.00002 -0.00001 -0.00003 -3.14058 D85 0.00727 0.00000 0.00000 0.00000 0.00000 0.00728 D86 3.13922 0.00000 -0.00001 -0.00001 -0.00002 3.13920 D87 -3.11604 0.00000 0.00001 0.00000 0.00001 -3.11603 D88 0.01591 0.00000 0.00000 -0.00001 -0.00001 0.01590 D89 3.13804 0.00000 -0.00006 -0.00003 -0.00009 3.13795 D90 0.00042 0.00000 -0.00002 -0.00001 -0.00003 0.00039 D91 0.00608 0.00000 -0.00005 -0.00002 -0.00007 0.00601 D92 -3.13154 0.00000 0.00000 0.00000 -0.00001 -3.13155 D93 3.14153 0.00000 0.00007 0.00003 0.00009 -3.14156 D94 0.00313 0.00000 0.00004 0.00003 0.00007 0.00320 D95 -0.00404 0.00000 0.00002 0.00001 0.00003 -0.00401 D96 3.14075 0.00000 0.00000 0.00001 0.00001 3.14075 D97 -0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00001 D98 -3.13507 0.00000 0.00000 0.00000 0.00000 -3.13507 D99 3.13839 0.00000 0.00002 0.00000 0.00001 3.13841 D100 0.00332 0.00000 0.00002 0.00000 0.00002 0.00335 D101 -3.10965 0.00000 0.00000 -0.00002 -0.00003 -3.10968 D102 0.02719 0.00000 0.00001 -0.00002 -0.00002 0.02717 D103 0.00176 0.00000 -0.00001 0.00001 0.00000 0.00176 D104 3.13860 0.00000 0.00000 0.00001 0.00001 3.13861 D105 -0.02212 0.00000 -0.00002 0.00003 0.00001 -0.02211 D106 3.10873 0.00000 -0.00001 0.00003 0.00002 3.10875 D107 -3.13278 0.00000 -0.00002 0.00000 -0.00002 -3.13280 D108 -0.00193 0.00000 -0.00001 0.00000 -0.00001 -0.00193 D109 3.13916 0.00000 0.00001 0.00000 0.00001 3.13917 D110 -0.00045 0.00000 0.00002 -0.00001 0.00001 -0.00044 D111 0.00235 0.00000 0.00000 0.00000 0.00000 0.00235 D112 -3.13726 0.00000 0.00001 -0.00001 0.00000 -3.13726 D113 -3.14041 0.00000 -0.00001 -0.00001 -0.00002 -3.14043 D114 0.00063 0.00000 -0.00001 0.00001 0.00000 0.00063 D115 -0.00081 0.00000 -0.00002 0.00000 -0.00002 -0.00083 D116 3.14023 0.00000 -0.00001 0.00001 0.00000 3.14023 D117 0.00068 0.00000 0.00001 0.00001 0.00001 0.00070 D118 3.14115 0.00000 0.00001 0.00001 0.00001 3.14117 D119 -3.14035 0.00000 0.00000 0.00000 0.00000 -3.14036 D120 0.00012 0.00000 0.00000 0.00000 -0.00001 0.00011 D121 3.13174 0.00000 0.00002 -0.00001 0.00001 3.13175 D122 0.00071 0.00000 0.00001 -0.00001 0.00000 0.00071 D123 -0.00875 0.00000 0.00002 -0.00001 0.00001 -0.00874 D124 -3.13979 0.00000 0.00001 -0.00001 0.00000 -3.13979 Item Value Threshold Converged? Maximum Force 0.000005 0.000002 NO RMS Force 0.000001 0.000001 YES Maximum Displacement 0.000384 0.000006 NO RMS Displacement 0.000072 0.000004 NO Predicted change in Energy=-7.723721D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992932 7.927631 6.677203 2 9 0 -2.006973 10.812394 2.835743 3 9 0 2.411960 9.469372 -0.000153 4 8 0 1.072989 8.393422 4.471225 5 7 0 1.117288 11.169685 5.084457 6 7 0 2.151824 10.906506 5.914728 7 7 0 2.699681 12.550836 4.462377 8 7 0 -0.511411 7.358172 6.486205 9 7 0 3.789846 4.282062 11.978634 10 6 0 3.071562 11.759288 5.503158 11 6 0 1.464087 12.145319 4.227319 12 6 0 -0.104854 10.396135 5.145345 13 6 0 -0.064471 9.169026 4.193451 14 6 0 -1.365196 8.319473 4.372153 15 6 0 -1.373762 7.104291 3.433502 16 6 0 -1.499408 7.859291 5.800334 17 6 0 -2.209295 7.235598 8.040500 18 6 0 -0.890971 7.007070 7.765301 19 6 0 2.997888 4.744353 11.268452 20 6 0 0.109664 6.428958 8.681370 21 6 0 -0.108430 6.398412 10.064191 22 6 0 0.832803 5.843601 10.916342 23 6 0 2.017520 5.316217 10.389623 24 6 0 2.251295 5.348983 9.010539 25 6 0 1.300601 5.902622 8.167329 26 6 0 0.062471 9.652392 2.751380 27 6 0 1.187963 9.325426 1.997129 28 6 0 1.313212 9.799639 0.701554 29 6 0 0.352898 10.600242 0.105815 30 6 0 -0.775616 10.932584 0.846901 31 6 0 -0.899253 10.457770 2.141341 32 1 0 4.042649 11.816600 5.974232 33 1 0 0.794605 12.524742 3.468862 34 1 0 0.904671 7.946465 5.320403 35 1 0 -2.219782 8.957084 4.135833 36 1 0 -2.757832 7.021954 8.945701 37 1 0 -1.011629 6.825493 10.485797 38 1 0 0.658206 5.825434 11.985894 39 1 0 3.170031 4.940521 8.605449 40 1 0 1.475433 5.924300 7.098178 41 1 0 1.961270 8.705386 2.430120 42 1 0 0.485376 10.953760 -0.909424 43 1 0 -1.558943 11.555868 0.432605 44 1 0 -0.946181 11.045174 4.900760 45 1 0 -0.210222 10.061426 6.177651 46 1 0 -0.494584 6.482373 3.614617 47 1 0 -2.270369 6.502928 3.599895 48 1 0 -1.365037 7.426727 2.389938 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.904160 0.000000 3 F 8.727938 5.419684 0.000000 4 O 4.649195 4.244102 4.789961 0.000000 5 N 5.471898 3.865925 5.515478 2.843529 0.000000 6 N 5.993629 5.175384 6.092523 3.092439 1.352360 7 N 7.660635 5.274534 5.430688 4.464337 2.190555 8 N 2.553177 5.243495 7.421328 2.764455 4.375522 9 N 9.348873 12.642816 13.126236 8.980299 10.105028 10 C 7.268980 5.814054 5.997101 4.048238 2.083778 11 C 6.607257 3.970067 5.092217 3.780103 1.344178 12 C 4.096474 3.020859 5.802532 2.419217 1.447659 13 C 4.035588 2.883980 4.879470 1.404471 2.488591 14 C 2.848916 2.997848 5.891199 2.441318 3.846273 15 C 3.717687 3.808976 5.631632 2.953865 5.045633 16 C 1.733258 4.215121 7.178914 2.944326 4.279986 17 C 1.718015 6.318537 9.539279 4.985346 5.939814 18 C 2.539612 6.326650 8.790595 4.077996 5.342976 19 C 8.191627 11.531710 12.233175 7.951304 9.113910 20 C 3.986077 7.606972 9.482274 4.744727 6.035527 21 C 4.704312 8.679756 10.820082 6.054509 7.004654 22 C 6.078629 9.901985 11.610762 6.935330 7.903099 23 C 6.760635 10.171805 11.196059 6.737119 7.950994 24 C 6.292520 9.279538 9.909389 5.591278 7.112009 25 C 4.975497 7.966914 8.981346 4.462855 6.105707 26 C 5.265204 2.373883 3.622779 2.358818 2.976251 27 C 6.429371 3.622425 2.346918 2.646319 3.596926 28 C 7.599715 4.074808 1.344885 4.030580 4.596221 29 C 7.843504 3.614762 2.351560 4.944228 5.069066 30 C 6.923775 2.342259 3.608203 4.795875 4.647169 31 C 5.599923 1.354620 4.065348 3.685056 3.638020 32 H 8.069551 6.888866 6.622832 4.774522 3.125370 33 H 6.765524 3.343922 4.897468 4.260286 2.133178 34 H 4.127054 4.781711 5.735807 0.974272 3.238831 35 H 2.848877 2.275455 6.230718 3.357461 4.114794 36 H 2.453897 7.229303 10.618140 6.047897 6.865088 37 H 4.432342 8.683860 11.343113 6.555846 7.251122 38 H 6.777333 10.756311 12.649872 7.952160 8.740802 39 H 7.114989 9.724699 9.754053 5.780304 7.444033 40 H 4.914961 7.361316 7.989426 3.627589 5.630045 41 H 6.571661 4.511204 2.587087 2.247771 3.718949 42 H 8.877668 4.500895 2.596518 5.987654 6.030965 43 H 7.363113 2.555104 4.506530 5.765292 5.380620 44 H 4.130861 2.333188 6.146480 3.360557 2.075368 45 H 3.542049 3.867896 6.737330 2.709383 2.045872 46 H 4.208318 4.652209 5.516949 2.615945 5.170054 47 H 3.467232 4.384609 6.609412 3.938429 5.954726 48 H 4.613197 3.474703 4.914330 3.348168 5.237566 6 7 8 9 10 6 N 0.000000 7 N 2.261259 0.000000 8 N 4.473263 6.432011 0.000000 9 N 9.128928 11.227431 7.624305 0.000000 10 C 1.320054 1.359438 5.759679 9.917490 0.000000 11 C 2.203403 1.321510 5.649950 11.283742 2.088244 12 C 2.438242 3.602027 3.345507 9.962149 3.475030 13 C 3.300545 4.376014 2.955617 9.967309 4.273113 14 C 4.630519 5.868203 2.474322 10.036618 5.726807 15 C 5.748310 6.878690 3.182310 10.375312 6.761166 16 C 4.757110 6.436853 1.302950 8.885052 6.015983 17 C 6.083900 8.071727 2.305140 7.760281 7.401981 18 C 5.280987 7.384811 1.379647 6.862062 6.588059 19 C 8.206724 10.361118 6.482061 1.159857 9.080383 20 C 5.645632 7.873086 2.463315 5.387472 6.876502 21 C 6.530674 8.781693 3.726327 4.831209 7.723623 22 C 7.238022 9.493466 4.871031 3.508700 8.325259 23 C 7.161988 9.377490 5.079542 2.595297 8.154858 24 C 6.362391 8.529568 4.247546 3.509280 7.352997 25 C 5.553166 7.738401 2.868482 4.832039 6.673428 26 C 3.993115 4.275906 4.420600 11.308226 4.589763 27 C 4.333176 4.331975 5.187462 11.481975 4.665176 28 C 5.394961 4.861601 6.538516 12.796479 5.476077 29 C 6.088793 5.319007 7.208844 13.881492 6.153522 30 C 5.852645 5.269544 6.681915 13.747304 6.096306 31 C 4.873282 4.766598 5.351241 12.525947 5.363127 32 H 2.099293 2.151366 6.393682 9.637739 1.080836 33 H 3.231561 2.148736 6.124009 12.220043 3.147827 34 H 3.266567 5.015826 1.926258 8.129214 4.389355 35 H 5.106432 6.101049 3.316520 10.930736 6.141681 36 H 6.955664 8.969570 3.347920 7.718664 8.262885 37 H 6.896143 9.101372 4.065796 5.634871 8.114276 38 H 8.056504 10.295726 5.827852 3.491306 9.113768 39 H 6.623421 8.677740 4.887662 3.492294 7.491961 40 H 5.165311 7.235829 2.525479 5.645556 6.256101 41 H 4.125983 4.411667 4.937708 10.680992 4.472430 42 H 7.024836 6.025781 8.283548 14.883988 6.961210 43 H 6.651701 5.946839 7.440703 14.657032 6.869750 44 H 3.262666 3.968817 4.036910 10.875014 4.124936 45 H 2.522409 4.196053 2.737427 9.113341 3.756032 46 H 5.645081 6.910012 3.002220 9.651657 6.643027 47 H 6.656256 7.875434 3.486569 10.576470 7.732267 48 H 6.074645 6.861008 4.184827 11.331585 6.938777 11 12 13 14 15 11 C 0.000000 12 C 2.522695 0.000000 13 C 3.346036 1.553553 0.000000 14 C 4.760558 2.549277 1.563829 0.000000 15 C 5.839134 3.921322 2.560253 1.535514 0.000000 16 C 5.443042 2.968058 2.521214 1.506480 2.487510 17 C 7.220765 4.774892 4.810219 3.917150 4.683993 18 C 6.668224 4.355217 4.256204 3.668889 4.359704 19 C 10.329782 8.891686 8.888837 8.909373 9.277234 20 C 7.372232 5.318645 5.261151 4.931390 5.495156 21 C 8.340792 6.338521 6.491827 6.137527 6.787147 22 C 9.211579 7.410072 7.553860 7.333999 7.902604 23 C 9.215038 7.603453 7.587581 7.528099 7.942646 24 C 8.347998 6.779743 6.569615 6.589192 6.879352 25 C 7.383879 5.594582 5.322079 5.229819 5.568244 26 C 3.218324 2.512413 1.526213 2.538072 3.003476 27 C 3.605798 3.567780 2.533156 3.629228 3.682261 28 C 4.237451 4.702551 3.806445 4.778917 4.684898 29 C 4.539691 5.064390 4.351016 5.133750 5.126064 30 C 4.232520 4.383414 3.849060 4.427568 4.658767 31 C 3.575542 3.107878 2.562982 3.125050 3.625005 32 H 3.131892 4.461677 5.200891 6.636366 7.615686 33 H 1.080474 2.854923 3.538908 4.812999 5.838181 34 H 4.374718 2.655310 1.924556 2.488094 3.075859 35 H 4.872792 2.750073 2.166473 1.092114 2.154498 36 H 8.144728 5.732896 5.869241 4.953821 5.683904 37 H 8.578943 6.487847 6.781067 6.303462 7.067088 38 H 10.039217 8.262365 8.510231 8.263379 8.883005 39 H 8.601591 7.242991 6.914332 7.064446 7.216438 40 H 6.851499 5.129149 4.619198 4.608388 4.789586 41 H 3.912832 3.807879 2.725422 3.871149 3.833108 42 H 5.363190 6.108972 5.433869 6.185397 6.093916 43 H 4.887332 5.066485 4.698343 5.102140 5.371798 44 H 2.733721 1.090369 2.190349 2.807926 4.226846 45 H 3.309035 1.090316 2.180521 2.761918 4.198669 46 H 6.023350 4.220491 2.781753 2.169506 1.092033 47 H 6.795321 4.715393 3.510893 2.171532 1.092350 48 H 5.800432 4.242370 2.824842 2.173975 1.092276 16 17 18 19 20 16 C 0.000000 17 C 2.431312 0.000000 18 C 2.226560 1.365993 0.000000 19 C 7.734909 6.613677 5.702208 0.000000 20 C 3.596572 2.537509 1.474675 4.227615 0.000000 21 C 4.716934 3.034772 2.503543 3.719592 1.400247 22 C 5.972917 4.411630 3.775462 2.453553 2.420882 23 C 6.316453 5.202727 4.266776 1.435440 2.792175 24 C 5.538487 4.939348 3.764799 2.453803 2.421009 25 C 4.155872 3.756632 2.486850 3.720125 1.399857 26 C 3.866626 6.243125 5.748581 10.258949 6.749632 27 C 4.882200 7.240931 6.555040 10.498547 7.364192 28 C 6.137861 8.534781 7.909070 11.834415 8.745712 29 C 6.585696 8.991379 8.551364 12.879902 9.539335 30 C 5.874139 8.214074 7.955327 12.694182 9.079938 31 C 4.527749 6.848262 6.598206 11.451419 7.747336 32 H 6.812116 8.021337 7.118997 8.895896 7.198865 33 H 5.697779 7.609095 7.193417 11.234879 8.049718 34 H 2.453065 4.195360 3.175582 7.072083 3.772394 35 H 2.120060 4.267324 4.329126 9.790068 5.699092 36 H 3.489713 1.079780 2.208786 6.611425 2.940075 37 H 4.822886 2.753555 2.729217 4.584748 2.161133 38 H 6.859520 5.077131 4.648614 2.675363 3.403677 39 H 6.179931 5.875687 4.633380 2.675762 3.403977 40 H 3.778659 4.023020 2.686505 4.593618 2.150930 41 H 4.904132 7.143547 6.283607 9.740661 6.905700 42 H 7.650879 10.059181 9.629203 13.898565 10.611235 43 H 6.517725 8.773128 8.654836 13.585913 9.854521 44 H 3.356358 5.095713 4.951254 9.787927 6.059477 45 H 2.579490 3.930879 3.509009 8.029912 4.423320 46 H 2.771810 4.805832 4.202453 8.590650 5.102935 47 H 2.697413 4.501057 4.416730 9.468574 5.611721 48 H 3.440344 5.716481 5.412520 10.249793 6.538532 21 22 23 24 25 21 C 0.000000 22 C 1.385602 0.000000 23 C 2.407637 1.399686 0.000000 24 C 2.789227 2.426695 1.399142 0.000000 25 C 2.414386 2.789155 2.407579 1.386124 0.000000 26 C 8.005923 9.042505 8.998189 7.904895 6.702704 27 C 8.679028 9.581315 9.337874 8.132078 7.056886 28 C 10.062225 10.964621 10.698402 9.472464 8.421680 29 C 10.818385 11.820466 11.681122 10.510649 9.378368 30 C 10.293799 11.396420 11.419665 10.343297 9.121396 31 C 8.937300 10.064353 10.147773 9.122036 7.867736 32 H 7.957134 8.390726 8.114913 7.366016 6.877764 33 H 9.046864 10.005201 10.067537 9.182791 8.135361 34 H 5.091794 5.978438 5.818387 4.709290 3.526902 35 H 6.793382 8.061473 8.385734 7.534699 6.162451 36 H 2.942644 4.261994 5.272422 5.281514 4.281313 37 H 1.084398 2.133403 3.385692 3.873389 3.401969 38 H 2.146853 1.083862 2.157572 3.408471 3.872992 39 H 3.873200 3.408580 2.157014 1.083981 2.147639 40 H 3.395679 3.872707 3.390757 2.142446 1.083568 41 H 8.239225 9.026583 8.651204 7.392664 6.419310 42 H 11.896387 12.887325 12.719978 11.529860 10.419502 43 H 11.021379 12.176172 12.282775 11.252746 9.998107 44 H 6.996802 8.149132 8.469480 7.717560 6.493407 45 H 5.341650 6.429085 6.724623 6.024238 4.851500 46 H 6.461669 7.448836 7.319242 6.159578 4.928082 47 H 6.817040 7.974633 8.117554 7.145076 5.828692 48 H 7.844147 8.946303 8.938172 7.824784 6.542688 26 27 28 29 30 26 C 0.000000 27 C 1.393748 0.000000 28 C 2.405789 1.385308 0.000000 29 C 2.825204 2.428901 1.384946 0.000000 30 C 2.443015 2.785969 2.380733 1.390396 0.000000 31 C 1.394881 2.378964 2.720500 2.394064 1.384308 32 H 5.559892 5.492952 6.270494 7.037905 7.091311 33 H 3.049787 3.543494 3.918308 3.899858 3.446048 34 H 3.196775 3.609147 4.993488 5.876982 5.634935 35 H 2.758412 4.040106 4.998621 5.055659 4.099425 36 H 7.296775 8.316125 9.604941 10.031170 9.209385 37 H 8.304592 9.118407 10.487223 11.129002 10.480087 38 H 10.013828 10.597453 11.981638 12.807352 12.337585 39 H 8.131960 8.174709 9.462048 10.593038 10.567309 40 H 5.898287 6.137671 7.480733 8.486322 8.320372 41 H 2.146035 1.081635 2.145998 3.402901 3.867497 42 H 3.908183 3.404872 2.147687 1.083160 2.162227 43 H 3.410120 3.868863 3.377269 2.162208 1.083386 44 H 2.752645 3.992891 4.928443 4.987692 4.059008 45 H 3.461358 4.469158 5.690080 6.121651 5.430974 46 H 3.332342 3.678340 4.770567 5.476017 5.248200 47 H 4.010142 4.742933 5.666633 5.989833 5.425413 48 H 2.668708 3.205802 3.956560 4.270798 3.875488 31 32 33 34 35 31 C 0.000000 32 H 6.399990 0.000000 33 H 2.983930 4.162708 0.000000 34 H 4.434775 5.025171 4.939731 0.000000 35 H 2.823801 7.125629 4.718004 3.490955 0.000000 36 H 7.845921 8.835429 8.537930 5.235593 5.212395 37 H 9.101429 8.414933 9.218530 5.622284 6.806274 38 H 10.990880 9.137210 10.836935 6.999163 8.928242 39 H 9.422515 7.413854 9.462958 4.995906 8.072195 40 H 7.124726 6.524803 7.563154 2.752345 5.623867 41 H 3.367021 5.154855 4.126448 3.169558 4.522610 42 H 3.386793 7.796371 4.661866 6.930395 6.062937 43 H 2.135601 7.883873 3.961914 6.556505 4.572120 44 H 2.821638 5.160995 2.696255 3.633697 2.562673 45 H 4.113836 4.605315 3.796727 2.539866 3.070330 46 H 4.258882 7.389739 6.180087 2.647864 3.061399 47 H 4.432619 8.586430 6.758215 3.889065 2.512502 48 H 3.076683 7.833340 5.640735 3.742904 2.474010 36 37 38 39 40 36 H 0.000000 37 H 2.336603 0.000000 38 H 4.726917 2.457388 0.000000 39 H 6.291875 4.957329 4.303457 0.000000 40 H 4.747495 4.298091 4.956551 2.472114 0.000000 41 H 8.219286 8.790111 10.065034 7.332803 5.455387 42 H 11.095088 12.212071 13.878718 11.571483 9.507753 43 H 9.719389 11.123969 13.085569 11.529154 9.238607 44 H 5.985810 7.000187 8.945326 8.242251 6.075871 45 H 4.836405 5.447352 7.241097 6.598786 4.561207 46 H 5.816691 6.899143 8.475775 6.380840 4.040744 47 H 5.393019 7.007433 8.908453 7.556099 5.157890 48 H 6.714294 8.125842 9.936801 8.085829 5.700270 41 42 43 44 45 41 H 0.000000 42 H 4.287890 0.000000 43 H 4.950476 2.518494 0.000000 44 H 4.475706 5.984643 4.538800 0.000000 45 H 4.538525 7.176820 6.087525 1.771961 0.000000 46 H 3.517959 6.435881 6.082632 4.762064 4.411306 47 H 4.911818 6.909268 6.005835 4.906905 4.853034 48 H 3.563832 5.172019 4.573681 4.424118 4.756259 46 47 48 46 H 0.000000 47 H 1.775964 0.000000 48 H 1.774636 1.771165 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2319105 0.0729739 0.0655472 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.4806219491 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4381656742 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-13308.chk" B after Tr= 0.000021 -0.000040 0.000056 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= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 7.22D-15 for 3658. Iteration 1 A*A^-1 deviation from orthogonality is 2.59D-15 for 3650 1033. Iteration 1 A^-1*A deviation from unit magnitude is 6.77D-15 for 3658. Iteration 1 A^-1*A deviation from orthogonality is 2.27D-15 for 2782 373. Error on total polarization charges = 0.01037 SCF Done: E(RwB97XD) = -1794.99735037 A.U. after 5 cycles NFock= 5 Conv=0.35D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000001156 0.000002079 0.000002949 2 9 0.000000519 0.000002482 -0.000001072 3 9 -0.000001840 -0.000000572 -0.000000389 4 8 0.000000067 -0.000003116 0.000000617 5 7 0.000001829 -0.000001735 0.000000309 6 7 -0.000000695 0.000001373 -0.000002479 7 7 0.000005696 0.000002474 -0.000000639 8 7 0.000003692 0.000000421 0.000000572 9 7 0.000002100 -0.000004582 -0.000000637 10 6 0.000002061 -0.000003480 -0.000000081 11 6 0.000002010 -0.000003658 0.000002091 12 6 0.000001668 0.000001079 0.000002415 13 6 0.000003112 0.000001497 0.000002681 14 6 -0.000003718 -0.000002050 0.000001849 15 6 -0.000002393 -0.000000525 -0.000000071 16 6 0.000000455 0.000003815 0.000000614 17 6 -0.000001519 0.000001789 -0.000000922 18 6 -0.000003280 -0.000000762 -0.000000053 19 6 -0.000004260 -0.000000680 -0.000004104 20 6 -0.000000471 -0.000000068 0.000001420 21 6 0.000000131 -0.000000683 0.000002421 22 6 -0.000001551 -0.000000038 0.000001282 23 6 0.000000848 -0.000001141 -0.000002944 24 6 0.000000201 -0.000002217 -0.000003672 25 6 0.000003354 -0.000003314 -0.000000056 26 6 -0.000000389 0.000001015 -0.000001102 27 6 -0.000000972 0.000000634 0.000000608 28 6 0.000001405 -0.000001343 0.000000196 29 6 -0.000003686 0.000001253 0.000000377 30 6 -0.000000367 0.000002463 -0.000000120 31 6 0.000000096 0.000001596 0.000001416 32 1 0.000003120 -0.000002256 -0.000001165 33 1 0.000000220 0.000000330 -0.000000801 34 1 -0.000001596 0.000002982 -0.000002435 35 1 0.000000347 0.000000529 0.000002698 36 1 0.000001746 0.000001683 0.000000911 37 1 0.000001127 0.000000322 0.000000696 38 1 0.000000108 -0.000000802 -0.000000436 39 1 -0.000000675 -0.000001980 -0.000002279 40 1 -0.000000386 -0.000001052 -0.000001052 41 1 -0.000001343 -0.000000452 -0.000000700 42 1 -0.000000836 0.000001271 -0.000000332 43 1 0.000000041 0.000002047 0.000001130 44 1 0.000001642 -0.000000010 0.000001253 45 1 -0.000000455 -0.000000673 -0.000000713 46 1 -0.000002704 0.000000812 -0.000000365 47 1 -0.000001220 0.000002430 0.000000376 48 1 -0.000002080 0.000000812 -0.000000262 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005696 RMS 0.000001846 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000004976 RMS 0.000001178 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 43 42 45 44 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 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= 3.87D-11 DEPred=-7.72D-10 R=-5.00D-02 Trust test=-5.00D-02 RLast= 3.33D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 -1 -1 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 0 0 -1 ITU= 0 -1 -1 0 0 -1 -1 -1 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 ITU= -1 0 -1 0 1 -1 0 0 0 0 0 -1 0 0 -1 -1 0 -1 -1 0 ITU= -1 -1 0 0 -1 0 -1 0 0 0 -1 0 0 0 -1 0 0 0 0 0 ITU= 0 -1 0 1 -1 1 1 1 0 -1 0 0 Eigenvalues --- 0.00009 0.00184 0.00273 0.00311 0.00479 Eigenvalues --- 0.00716 0.00845 0.00911 0.01364 0.01499 Eigenvalues --- 0.01644 0.01841 0.01874 0.01908 0.02069 Eigenvalues --- 0.02095 0.02114 0.02139 0.02166 0.02183 Eigenvalues --- 0.02223 0.02234 0.02246 0.02258 0.02287 Eigenvalues --- 0.02311 0.02376 0.02447 0.02574 0.02677 Eigenvalues --- 0.02921 0.02993 0.03685 0.04405 0.04614 Eigenvalues --- 0.04952 0.05056 0.05272 0.05365 0.05584 Eigenvalues --- 0.05616 0.05900 0.06516 0.06601 0.07087 Eigenvalues --- 0.07322 0.07962 0.08685 0.09294 0.11470 Eigenvalues --- 0.11914 0.13136 0.14041 0.14684 0.14947 Eigenvalues --- 0.15176 0.15584 0.15710 0.15878 0.15897 Eigenvalues --- 0.15954 0.15997 0.16062 0.16349 0.17209 Eigenvalues --- 0.18223 0.19325 0.20193 0.20592 0.21509 Eigenvalues --- 0.21805 0.21930 0.22166 0.22748 0.22977 Eigenvalues --- 0.23293 0.23501 0.24281 0.24502 0.24764 Eigenvalues --- 0.24984 0.25006 0.25476 0.26829 0.28560 Eigenvalues --- 0.29057 0.29190 0.29774 0.30458 0.30698 Eigenvalues --- 0.31739 0.33565 0.33744 0.34261 0.34464 Eigenvalues --- 0.34635 0.34683 0.34837 0.35275 0.35410 Eigenvalues --- 0.35522 0.35524 0.35583 0.35593 0.35697 Eigenvalues --- 0.35849 0.36044 0.36405 0.36619 0.36805 Eigenvalues --- 0.38282 0.38672 0.39098 0.40163 0.40997 Eigenvalues --- 0.42312 0.43227 0.43542 0.44148 0.45414 Eigenvalues --- 0.45749 0.46765 0.47020 0.47049 0.47559 Eigenvalues --- 0.48125 0.48999 0.49615 0.50755 0.51475 Eigenvalues --- 0.52021 0.52816 0.53268 0.55521 0.58958 Eigenvalues --- 0.62513 0.64785 1.27868 Eigenvalue 1 is 8.61D-05 Eigenvector: D75 D76 D73 D74 D63 1 -0.38858 -0.37583 -0.33728 -0.32453 0.18250 D64 D65 D66 D67 D68 1 0.18019 0.17488 0.17257 0.16350 0.16120 En-DIIS/RFO-DIIS IScMMF= 0 using points: 92 91 90 89 88 RFO step: Lambda=-7.10547783D-10. DidBck=T Rises=F RFO-DIIS coefs: 0.00082 -0.00357 0.38752 0.37209 0.24314 Iteration 1 RMS(Cart)= 0.00005174 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27538 0.00000 0.00001 0.00000 0.00001 3.27539 R2 3.24658 0.00000 -0.00001 0.00000 -0.00001 3.24657 R3 2.55986 0.00000 0.00000 0.00000 0.00000 2.55986 R4 2.54146 0.00000 0.00000 0.00000 0.00000 2.54146 R5 2.65406 0.00000 0.00000 0.00000 0.00000 2.65407 R6 1.84111 0.00000 -0.00001 0.00000 -0.00001 1.84110 R7 2.55559 0.00000 -0.00001 0.00000 -0.00001 2.55558 R8 2.54013 0.00000 0.00000 0.00000 0.00000 2.54013 R9 2.73568 0.00000 0.00000 0.00000 0.00000 2.73568 R10 2.49454 0.00000 0.00000 0.00000 0.00000 2.49454 R11 2.56897 0.00000 0.00000 0.00000 0.00000 2.56897 R12 2.49729 0.00000 0.00001 0.00000 0.00001 2.49730 R13 2.46222 0.00000 0.00000 0.00000 0.00000 2.46222 R14 2.60715 0.00000 0.00000 0.00000 0.00000 2.60716 R15 2.19181 0.00000 0.00000 0.00000 0.00000 2.19182 R16 2.04248 0.00000 0.00000 0.00000 0.00000 2.04249 R17 2.04180 0.00000 0.00000 0.00000 0.00001 2.04181 R18 2.93579 0.00000 0.00000 0.00000 0.00000 2.93579 R19 2.06050 0.00000 0.00000 0.00000 0.00000 2.06050 R20 2.06040 0.00000 0.00000 0.00000 0.00000 2.06040 R21 2.95521 0.00000 0.00002 0.00000 0.00002 2.95522 R22 2.88412 0.00000 0.00001 0.00000 0.00001 2.88413 R23 2.90170 0.00000 0.00000 0.00000 0.00000 2.90171 R24 2.84684 0.00000 0.00000 0.00000 0.00000 2.84683 R25 2.06380 0.00000 0.00000 0.00000 0.00000 2.06379 R26 2.06364 0.00000 0.00000 0.00000 0.00000 2.06364 R27 2.06424 0.00000 0.00000 0.00000 0.00000 2.06424 R28 2.06410 0.00000 0.00000 0.00000 0.00000 2.06410 R29 2.58135 0.00000 0.00000 0.00000 0.00000 2.58135 R30 2.04049 0.00000 0.00000 0.00000 0.00000 2.04049 R31 2.78673 0.00000 0.00000 0.00000 0.00000 2.78674 R32 2.71259 0.00000 -0.00001 0.00000 0.00000 2.71258 R33 2.64608 0.00000 0.00000 0.00000 0.00000 2.64609 R34 2.64535 0.00000 0.00001 0.00000 0.00001 2.64535 R35 2.61841 0.00000 0.00000 0.00000 0.00000 2.61841 R36 2.04922 0.00000 0.00000 0.00000 0.00000 2.04922 R37 2.64502 0.00000 0.00000 0.00000 0.00001 2.64503 R38 2.04820 0.00000 0.00000 0.00000 0.00000 2.04820 R39 2.64399 0.00000 0.00000 0.00000 0.00000 2.64400 R40 2.61939 0.00000 -0.00001 0.00000 -0.00001 2.61939 R41 2.04843 0.00000 0.00000 0.00000 0.00000 2.04843 R42 2.04765 0.00000 0.00000 0.00000 0.00000 2.04765 R43 2.63380 0.00000 0.00000 0.00000 0.00000 2.63380 R44 2.63594 0.00000 0.00000 0.00000 0.00000 2.63594 R45 2.61785 0.00000 0.00000 0.00000 0.00000 2.61785 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61717 0.00000 0.00001 0.00000 0.00001 2.61717 R48 2.62747 0.00000 0.00000 0.00000 0.00000 2.62746 R49 2.04688 0.00000 0.00000 0.00000 0.00000 2.04688 R50 2.61596 0.00000 0.00000 0.00000 0.00000 2.61597 R51 2.04730 0.00000 0.00000 0.00000 0.00000 2.04730 A1 1.56333 0.00000 0.00000 0.00000 0.00000 1.56332 A2 1.86065 0.00000 -0.00001 0.00000 -0.00002 1.86063 A3 1.91280 0.00000 0.00000 0.00000 0.00000 1.91279 A4 2.11298 0.00000 0.00000 0.00000 0.00000 2.11298 A5 2.25553 0.00000 0.00000 0.00000 0.00000 2.25553 A6 1.78837 0.00000 0.00000 0.00000 0.00001 1.78838 A7 1.78572 0.00000 -0.00001 0.00000 -0.00001 1.78572 A8 1.95767 0.00000 -0.00001 0.00000 -0.00001 1.95767 A9 2.00894 0.00000 0.00000 0.00000 0.00000 2.00893 A10 2.12276 0.00000 0.00000 0.00000 0.00000 2.12277 A11 2.15146 0.00000 0.00000 0.00000 0.00000 2.15146 A12 1.92893 0.00000 0.00000 0.00000 0.00000 1.92894 A13 2.14437 0.00000 -0.00001 0.00000 -0.00001 2.14437 A14 2.20985 0.00000 0.00000 0.00000 0.00000 2.20985 A15 1.95449 0.00000 0.00000 0.00000 0.00000 1.95449 A16 1.90064 0.00000 0.00000 0.00000 0.00000 1.90065 A17 1.86026 0.00000 0.00001 0.00000 0.00001 1.86028 A18 1.93134 0.00000 -0.00001 0.00000 -0.00001 1.93134 A19 1.91788 0.00000 0.00000 0.00000 0.00000 1.91787 A20 1.89710 0.00000 -0.00001 0.00000 -0.00001 1.89709 A21 1.91354 0.00000 0.00000 0.00000 0.00001 1.91354 A22 1.92946 0.00000 -0.00001 0.00000 -0.00001 1.92945 A23 1.86964 0.00000 0.00000 0.00000 0.00000 1.86964 A24 1.91502 0.00000 -0.00001 0.00000 -0.00001 1.91501 A25 1.90810 0.00000 -0.00001 0.00000 -0.00001 1.90809 A26 1.92752 0.00000 0.00002 0.00000 0.00002 1.92754 A27 1.94411 0.00000 0.00001 0.00000 0.00001 1.94412 A28 1.92664 0.00000 -0.00001 0.00000 -0.00001 1.92663 A29 1.88490 0.00000 0.00000 0.00000 0.00000 1.88490 A30 1.91483 0.00000 0.00001 0.00000 0.00001 1.91484 A31 1.90222 0.00000 0.00000 0.00000 0.00000 1.90222 A32 1.88996 0.00000 -0.00001 0.00000 -0.00001 1.88994 A33 1.92285 0.00000 0.00000 0.00000 0.00000 1.92285 A34 1.92531 0.00000 0.00000 0.00000 0.00000 1.92531 A35 1.92877 0.00000 0.00000 0.00000 0.00000 1.92877 A36 1.89867 0.00000 0.00000 0.00000 0.00000 1.89867 A37 1.89667 0.00000 0.00000 0.00000 0.00000 1.89667 A38 1.89083 0.00000 0.00000 0.00000 0.00000 1.89083 A39 1.98477 0.00000 0.00000 0.00000 0.00000 1.98477 A40 2.14639 0.00000 -0.00001 0.00000 -0.00001 2.14638 A41 2.15193 0.00000 0.00001 0.00000 0.00001 2.15193 A42 1.92595 0.00000 0.00000 0.00000 0.00000 1.92595 A43 2.10972 0.00000 0.00001 0.00000 0.00001 2.10973 A44 2.24730 0.00000 -0.00001 0.00000 -0.00001 2.24729 A45 1.99294 0.00000 0.00000 0.00000 0.00000 1.99295 A46 2.08176 0.00000 0.00000 0.00000 0.00000 2.08175 A47 2.20844 0.00000 0.00000 0.00000 0.00000 2.20844 A48 2.11336 0.00000 0.00000 0.00000 0.00000 2.11336 A49 2.09043 0.00000 -0.00001 0.00000 -0.00001 2.09043 A50 2.07939 0.00000 0.00001 0.00000 0.00001 2.07939 A51 2.10631 0.00000 0.00000 0.00000 0.00000 2.10631 A52 2.10028 0.00000 0.00000 0.00000 0.00000 2.10029 A53 2.07645 0.00000 0.00000 0.00000 0.00000 2.07645 A54 2.08794 0.00000 0.00000 0.00000 0.00000 2.08794 A55 2.09922 0.00000 0.00000 0.00000 0.00000 2.09921 A56 2.09598 0.00000 0.00001 0.00000 0.00001 2.09599 A57 2.09185 0.00000 0.00000 0.00000 0.00000 2.09185 A58 2.09287 0.00000 -0.00001 0.00000 -0.00001 2.09286 A59 2.09846 0.00000 0.00001 0.00000 0.00001 2.09847 A60 2.08789 0.00000 -0.00001 0.00000 -0.00001 2.08788 A61 2.09571 0.00000 0.00001 0.00000 0.00001 2.09572 A62 2.09958 0.00000 0.00000 0.00000 0.00000 2.09958 A63 2.10633 0.00000 0.00000 0.00000 0.00000 2.10633 A64 2.08526 0.00000 0.00000 0.00000 0.00000 2.08526 A65 2.09158 0.00000 0.00000 0.00000 0.00000 2.09157 A66 2.09925 0.00000 -0.00001 0.00000 -0.00001 2.09924 A67 2.13974 0.00000 0.00001 0.00000 0.00001 2.13976 A68 2.04377 0.00000 0.00000 0.00000 0.00000 2.04377 A69 2.09303 0.00000 0.00000 0.00000 0.00000 2.09304 A70 2.08884 0.00000 0.00000 0.00000 0.00000 2.08884 A71 2.10130 0.00000 0.00000 0.00000 0.00000 2.10130 A72 2.06890 0.00000 0.00000 0.00000 0.00000 2.06891 A73 2.07603 0.00000 0.00000 0.00000 0.00000 2.07603 A74 2.13825 0.00000 0.00000 0.00000 0.00000 2.13824 A75 2.06201 0.00000 0.00000 0.00000 0.00000 2.06201 A76 2.10255 0.00000 0.00000 0.00000 0.00000 2.10255 A77 2.11863 0.00000 0.00000 0.00000 0.00000 2.11863 A78 2.08163 0.00000 0.00000 0.00000 0.00000 2.08163 A79 2.11828 0.00000 0.00000 0.00000 0.00000 2.11828 A80 2.08327 0.00000 0.00000 0.00000 0.00000 2.08327 A81 2.08376 0.00000 0.00001 0.00000 0.00001 2.08377 A82 2.05170 0.00000 -0.00001 0.00000 -0.00001 2.05169 A83 2.14768 0.00000 0.00000 0.00000 0.00000 2.14768 A84 3.14148 0.00000 0.00001 0.00000 0.00002 3.14150 A85 3.14188 0.00000 0.00001 0.00000 0.00001 3.14189 D1 0.00026 0.00000 -0.00001 0.00000 -0.00001 0.00026 D2 3.12764 0.00000 -0.00002 0.00000 -0.00002 3.12762 D3 0.00807 0.00000 0.00000 0.00000 0.00000 0.00807 D4 -3.11308 0.00000 -0.00001 0.00000 -0.00001 -3.11309 D5 1.26440 0.00000 -0.00005 0.00000 -0.00006 1.26435 D6 -0.84905 0.00000 -0.00004 0.00000 -0.00004 -0.84910 D7 -2.95007 0.00000 -0.00006 0.00000 -0.00006 -2.95013 D8 0.00508 0.00000 0.00000 0.00000 0.00000 0.00508 D9 3.08666 0.00000 0.00000 0.00000 0.00000 3.08667 D10 -0.00609 0.00000 0.00000 0.00000 0.00000 -0.00609 D11 -3.14016 0.00000 0.00000 0.00000 0.00000 -3.14016 D12 -3.08131 0.00000 -0.00001 0.00000 -0.00001 -3.08131 D13 0.06781 0.00000 0.00000 0.00000 0.00000 0.06781 D14 -1.58264 0.00000 -0.00002 0.00001 -0.00002 -1.58266 D15 2.55891 0.00000 -0.00002 0.00001 -0.00001 2.55890 D16 0.51521 0.00000 -0.00002 0.00001 -0.00001 0.51520 D17 1.48594 0.00000 -0.00002 0.00001 -0.00001 1.48593 D18 -0.65569 0.00000 -0.00001 0.00001 -0.00001 -0.65570 D19 -2.69940 0.00000 -0.00001 0.00001 -0.00001 -2.69940 D20 -0.00263 0.00000 0.00001 0.00000 0.00001 -0.00262 D21 3.13199 0.00000 0.00001 0.00000 0.00001 3.13200 D22 -0.00085 0.00000 -0.00001 0.00000 -0.00001 -0.00086 D23 -3.13533 0.00000 -0.00001 0.00000 -0.00001 -3.13534 D24 0.00412 0.00000 0.00001 0.00000 0.00001 0.00412 D25 3.13784 0.00000 0.00000 0.00000 0.00000 3.13784 D26 -0.00854 0.00000 0.00001 0.00000 0.00001 -0.00853 D27 -3.13586 0.00000 0.00003 0.00000 0.00003 -3.13584 D28 0.01516 0.00000 -0.00001 0.00000 -0.00001 0.01515 D29 -3.13629 0.00000 -0.00001 0.00000 -0.00001 -3.13630 D30 0.95266 0.00000 -0.00002 0.00000 -0.00001 0.95265 D31 3.07481 0.00000 -0.00003 0.00000 -0.00003 3.07479 D32 -1.09208 0.00000 -0.00002 0.00000 -0.00001 -1.09209 D33 3.07676 0.00000 -0.00001 0.00000 -0.00001 3.07675 D34 -1.08427 0.00000 -0.00003 0.00000 -0.00003 -1.08430 D35 1.03202 0.00000 -0.00001 0.00000 -0.00001 1.03201 D36 -1.11125 0.00000 -0.00003 0.00000 -0.00003 -1.11128 D37 1.01090 0.00000 -0.00005 0.00000 -0.00004 1.01086 D38 3.12719 0.00000 -0.00003 0.00000 -0.00003 3.12717 D39 -1.04229 0.00000 0.00000 0.00000 0.00000 -1.04230 D40 1.08949 0.00000 0.00001 0.00000 0.00001 1.08949 D41 -3.13056 0.00000 -0.00001 0.00000 -0.00001 -3.13057 D42 3.12832 0.00000 0.00000 0.00000 0.00000 3.12832 D43 -1.02309 0.00000 0.00002 0.00000 0.00001 -1.02308 D44 1.04005 0.00000 0.00000 0.00000 -0.00001 1.04005 D45 1.02375 0.00000 0.00000 0.00000 0.00000 1.02375 D46 -3.12766 0.00000 0.00002 0.00000 0.00001 -3.12764 D47 -1.06451 0.00000 0.00000 0.00000 0.00000 -1.06452 D48 -0.02877 0.00000 -0.00004 0.00000 -0.00003 -0.02880 D49 -3.13850 0.00000 0.00000 0.00000 0.00000 -3.13850 D50 2.04347 0.00000 -0.00004 0.00000 -0.00003 2.04344 D51 -1.06626 0.00000 0.00000 0.00000 0.00000 -1.06625 D52 -2.13101 0.00000 -0.00004 0.00000 -0.00003 -2.13104 D53 1.04244 0.00000 0.00000 0.00000 0.00000 1.04244 D54 1.00702 0.00000 0.00002 0.00000 0.00002 1.00704 D55 3.10349 0.00000 0.00002 0.00000 0.00002 3.10351 D56 -1.08918 0.00000 0.00001 0.00000 0.00001 -1.08916 D57 -1.13156 0.00000 0.00002 0.00000 0.00002 -1.13155 D58 0.96491 0.00000 0.00002 0.00000 0.00002 0.96492 D59 3.05542 0.00000 0.00001 0.00000 0.00001 3.05543 D60 3.08498 0.00000 0.00002 0.00000 0.00002 3.08501 D61 -1.10173 0.00000 0.00002 0.00000 0.00003 -1.10171 D62 0.98878 0.00000 0.00002 0.00000 0.00002 0.98880 D63 2.36970 0.00000 -0.00003 0.00001 -0.00002 2.36968 D64 -0.78746 0.00000 -0.00005 0.00001 -0.00004 -0.78749 D65 -1.76456 0.00000 -0.00002 0.00001 -0.00001 -1.76456 D66 1.36147 0.00000 -0.00003 0.00001 -0.00003 1.36144 D67 0.30966 0.00000 -0.00002 0.00001 -0.00001 0.30965 D68 -2.84750 0.00000 -0.00003 0.00001 -0.00003 -2.84752 D69 -0.01466 0.00000 0.00001 0.00000 0.00001 -0.01466 D70 3.13763 0.00000 0.00000 0.00000 0.00000 3.13764 D71 3.10443 0.00000 0.00002 0.00000 0.00002 3.10444 D72 -0.02646 0.00000 0.00001 0.00000 0.00001 -0.02645 D73 2.83198 0.00000 -0.00002 -0.00001 -0.00002 2.83196 D74 -0.30739 0.00000 -0.00002 -0.00001 -0.00003 -0.30742 D75 -0.32081 0.00000 -0.00001 -0.00001 -0.00002 -0.32083 D76 2.82301 0.00000 -0.00001 -0.00001 -0.00003 2.82298 D77 3.13260 0.00000 -0.00001 0.00000 -0.00002 3.13259 D78 -0.02753 0.00000 -0.00002 0.00000 -0.00002 -0.02754 D79 -0.01120 0.00000 -0.00001 0.00000 -0.00001 -0.01121 D80 3.11186 0.00000 -0.00001 0.00000 -0.00001 3.11185 D81 -3.13624 0.00000 0.00001 0.00000 0.00002 -3.13623 D82 -0.00116 0.00000 0.00001 0.00000 0.00002 -0.00115 D83 0.00753 0.00000 0.00001 0.00000 0.00001 0.00754 D84 -3.14058 0.00000 0.00001 0.00000 0.00001 -3.14057 D85 0.00728 0.00000 0.00000 0.00000 0.00000 0.00728 D86 3.13920 0.00000 0.00001 0.00000 0.00001 3.13921 D87 -3.11603 0.00000 0.00000 0.00000 0.00000 -3.11603 D88 0.01590 0.00000 0.00001 0.00000 0.00001 0.01590 D89 3.13795 0.00000 0.00003 0.00000 0.00003 3.13797 D90 0.00039 0.00000 0.00001 0.00000 0.00001 0.00040 D91 0.00601 0.00000 0.00002 0.00000 0.00002 0.00603 D92 -3.13155 0.00000 0.00000 0.00000 0.00000 -3.13155 D93 -3.14156 0.00000 -0.00003 0.00000 -0.00003 -3.14158 D94 0.00320 0.00000 -0.00003 0.00000 -0.00003 0.00317 D95 -0.00401 0.00000 -0.00001 0.00000 -0.00001 -0.00401 D96 3.14075 0.00000 -0.00001 0.00000 -0.00001 3.14074 D97 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 D98 -3.13507 0.00000 0.00000 0.00000 0.00000 -3.13507 D99 3.13841 0.00000 0.00000 0.00000 0.00000 3.13841 D100 0.00335 0.00000 0.00000 0.00000 0.00000 0.00335 D101 -3.10968 0.00000 0.00002 0.00000 0.00002 -3.10965 D102 0.02717 0.00000 0.00002 0.00000 0.00003 0.02720 D103 0.00176 0.00000 -0.00001 0.00000 -0.00001 0.00176 D104 3.13861 0.00000 -0.00001 0.00000 -0.00001 3.13861 D105 -0.02211 0.00000 -0.00003 0.00000 -0.00003 -0.02214 D106 3.10875 0.00000 -0.00003 0.00000 -0.00003 3.10872 D107 -3.13280 0.00000 0.00000 0.00000 0.00000 -3.13280 D108 -0.00193 0.00000 0.00000 0.00000 0.00000 -0.00194 D109 3.13917 0.00000 0.00000 0.00000 0.00000 3.13917 D110 -0.00044 0.00000 0.00001 0.00000 0.00001 -0.00043 D111 0.00235 0.00000 0.00000 0.00000 0.00000 0.00235 D112 -3.13726 0.00000 0.00001 0.00000 0.00001 -3.13725 D113 -3.14043 0.00000 0.00000 0.00000 0.00000 -3.14042 D114 0.00063 0.00000 -0.00001 0.00000 -0.00001 0.00062 D115 -0.00083 0.00000 0.00000 0.00000 0.00000 -0.00083 D116 3.14023 0.00000 -0.00001 0.00000 -0.00001 3.14022 D117 0.00070 0.00000 -0.00001 0.00000 -0.00001 0.00069 D118 3.14117 0.00000 -0.00001 0.00000 -0.00001 3.14116 D119 -3.14036 0.00000 0.00000 0.00000 0.00000 -3.14035 D120 0.00011 0.00000 0.00000 0.00000 0.00000 0.00012 D121 3.13175 0.00000 0.00001 0.00000 0.00001 3.13176 D122 0.00071 0.00000 0.00001 0.00000 0.00001 0.00071 D123 -0.00874 0.00000 0.00001 0.00000 0.00000 -0.00873 D124 -3.13979 0.00000 0.00001 0.00000 0.00001 -3.13978 Item Value Threshold Converged? Maximum Force 0.000005 0.000002 NO RMS Force 0.000001 0.000001 NO Maximum Displacement 0.000274 0.000006 NO RMS Displacement 0.000052 0.000004 NO Predicted change in Energy=-9.034889D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992909 7.927671 6.677238 2 9 0 -2.007016 10.812350 2.835662 3 9 0 2.412028 9.469445 -0.000113 4 8 0 1.072981 8.393427 4.471209 5 7 0 1.117255 11.169692 5.084437 6 7 0 2.151773 10.906536 5.914733 7 7 0 2.699657 12.550847 4.462369 8 7 0 -0.511388 7.358182 6.486224 9 7 0 3.789813 4.281917 11.978593 10 6 0 3.071519 11.759312 5.503171 11 6 0 1.464069 12.145312 4.227290 12 6 0 -0.104885 10.396137 5.145314 13 6 0 -0.064487 9.169021 4.193431 14 6 0 -1.365203 8.319445 4.372159 15 6 0 -1.373772 7.104247 3.433527 16 6 0 -1.499389 7.859302 5.800356 17 6 0 -2.209269 7.235642 8.040531 18 6 0 -0.890950 7.007093 7.765325 19 6 0 2.997864 4.744265 11.268436 20 6 0 0.109684 6.428972 8.681392 21 6 0 -0.108390 6.398462 10.064219 22 6 0 0.832834 5.843625 10.916360 23 6 0 2.017519 5.316183 10.389621 24 6 0 2.251283 5.348921 9.010533 25 6 0 1.300598 5.902586 8.167336 26 6 0 0.062455 9.652387 2.751356 27 6 0 1.187977 9.325458 1.997132 28 6 0 1.313254 9.799684 0.701565 29 6 0 0.352939 10.600277 0.105807 30 6 0 -0.775598 10.932591 0.846866 31 6 0 -0.899266 10.457754 2.141297 32 1 0 4.042598 11.816634 5.974261 33 1 0 0.794596 12.524716 3.468813 34 1 0 0.904675 7.946522 5.320413 35 1 0 -2.219802 8.957040 4.135848 36 1 0 -2.757787 7.022018 8.945747 37 1 0 -1.011564 6.825589 10.485834 38 1 0 0.658251 5.825478 11.985915 39 1 0 3.169999 4.940422 8.605433 40 1 0 1.475413 5.924246 7.098182 41 1 0 1.961286 8.705431 2.430138 42 1 0 0.485442 10.953815 -0.909422 43 1 0 -1.558923 11.555869 0.432557 44 1 0 -0.946214 11.045166 4.900710 45 1 0 -0.210281 10.061433 6.177618 46 1 0 -0.494598 6.482328 3.614646 47 1 0 -2.270380 6.502891 3.599932 48 1 0 -1.365053 7.426664 2.389955 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.904189 0.000000 3 F 8.727968 5.419683 0.000000 4 O 4.649188 4.244124 4.789946 0.000000 5 N 5.471851 3.865973 5.515426 2.843529 0.000000 6 N 5.993563 5.175430 6.092484 3.092454 1.352357 7 N 7.660594 5.274592 5.430609 4.464336 2.190560 8 N 2.553184 5.243547 7.421345 2.764460 4.375510 9 N 9.348861 12.642902 13.126238 8.980340 10.105117 10 C 7.268919 5.814108 5.997045 4.048244 2.083780 11 C 6.607222 3.970119 5.092134 3.780091 1.344178 12 C 4.096437 3.020899 5.802503 2.419222 1.447660 13 C 4.035580 2.884006 4.879466 1.404471 2.488592 14 C 2.848912 2.997887 5.891243 2.441316 3.846277 15 C 3.717700 3.808999 5.631725 2.953874 5.045648 16 C 1.733263 4.215162 7.178940 2.944318 4.279958 17 C 1.718012 6.318577 9.539299 4.985347 5.939781 18 C 2.539611 6.326702 8.790612 4.078007 5.342965 19 C 8.191613 11.531790 12.233182 7.951343 9.113981 20 C 3.986078 7.607036 9.482289 4.744752 6.035537 21 C 4.704314 8.679818 10.820084 6.054526 7.004646 22 C 6.078627 9.902054 11.610763 6.935354 7.903114 23 C 6.760625 10.171875 11.196062 6.737150 7.951039 24 C 6.292517 9.279613 9.909405 5.591322 7.112076 25 C 4.975496 7.966985 8.981369 4.462897 6.105758 26 C 5.265211 2.373886 3.622781 2.358821 2.976253 27 C 6.429386 3.622425 2.346917 2.646311 3.596895 28 C 7.599746 4.074808 1.344884 4.030571 4.596183 29 C 7.843546 3.614757 2.351563 4.944227 5.069040 30 C 6.923817 2.342254 3.608204 4.795879 4.647162 31 C 5.599949 1.354619 4.065349 3.685064 3.638033 32 H 8.069484 6.888921 6.622779 4.774530 3.125373 33 H 6.765502 3.343966 4.897368 4.260264 2.133176 34 H 4.127044 4.781727 5.735801 0.974268 3.238780 35 H 2.848852 2.275509 6.230777 3.357461 4.114802 36 H 2.453899 7.229344 10.618159 6.047895 6.865046 37 H 4.432349 8.683912 11.343106 6.555849 7.251082 38 H 6.777333 10.756379 12.649866 7.952180 8.740807 39 H 7.114986 9.724777 9.754076 5.780358 7.444123 40 H 4.914957 7.361382 7.989460 3.627642 5.630110 41 H 6.571668 4.511206 2.587084 2.247755 3.718907 42 H 8.877719 4.500890 2.596523 5.987653 6.030932 43 H 7.363163 2.555096 4.506531 5.765298 5.380617 44 H 4.130834 2.333223 6.146443 3.360556 2.075371 45 H 3.541974 3.867920 6.737308 2.709398 2.045882 46 H 4.208330 4.652238 5.517049 2.615971 5.170080 47 H 3.467255 4.384622 6.609517 3.938440 5.954734 48 H 4.613211 3.474715 4.914441 3.348172 5.237589 6 7 8 9 10 6 N 0.000000 7 N 2.261259 0.000000 8 N 4.473236 6.431995 0.000000 9 N 9.129028 11.227522 7.624294 0.000000 10 C 1.320054 1.359440 5.759649 9.917584 0.000000 11 C 2.203398 1.321514 5.649940 11.283827 2.088243 12 C 2.438241 3.602034 3.345513 9.962232 3.475032 13 C 3.300553 4.376022 2.955631 9.967354 4.273120 14 C 4.630518 5.868219 2.474328 10.036616 5.726812 15 C 5.748326 6.878720 3.182319 10.375275 6.761188 16 C 4.757068 6.436831 1.302951 8.885041 6.015945 17 C 6.083844 8.071691 2.305143 7.760271 7.401926 18 C 5.280957 7.384794 1.379648 6.862052 6.588026 19 C 8.206802 10.361187 6.482049 1.159859 9.080451 20 C 5.645628 7.873085 2.463316 5.387460 6.876487 21 C 6.530644 8.781668 3.726328 4.831209 7.723580 22 C 7.238021 9.493463 4.871029 3.508703 8.325243 23 C 7.162032 9.377525 5.079531 2.595296 8.154889 24 C 6.362466 8.529629 4.247543 3.509266 7.353060 25 C 5.553219 7.738444 2.868482 4.832023 6.673468 26 C 3.993131 4.275918 4.420624 11.308274 4.589780 27 C 4.333164 4.331940 5.187481 11.482004 4.665156 28 C 5.394938 4.861549 6.538542 12.796501 5.476043 29 C 6.088778 5.318970 7.208880 13.881528 6.153501 30 C 5.852645 5.269537 6.681958 13.747356 6.096306 31 C 4.873301 4.766619 5.351279 12.526006 5.363150 32 H 2.099296 2.151366 6.393644 9.637835 1.080837 33 H 3.231557 2.148743 6.124005 12.220124 3.147830 34 H 3.266520 5.015776 1.926264 8.129250 4.389303 35 H 5.106431 6.101077 3.316518 10.930732 6.141692 36 H 6.955595 8.969522 3.347919 7.718638 8.262813 37 H 6.896071 9.101311 4.065798 5.634875 8.114193 38 H 8.056489 10.295711 5.827850 3.491320 9.113738 39 H 6.623532 8.677832 4.887660 3.492278 7.492062 40 H 5.165388 7.235891 2.525478 5.645539 6.256165 41 H 4.125961 4.411618 4.937715 10.681010 4.472397 42 H 7.024812 6.025729 8.283588 14.884019 6.961176 43 H 6.651702 5.946837 7.440752 14.657090 6.869752 44 H 3.262664 3.968828 4.036927 10.875105 4.124941 45 H 2.522421 4.196069 2.737420 9.113445 3.756046 46 H 5.645113 6.910052 3.002227 9.651611 6.643062 47 H 6.656263 7.875458 3.486583 10.576419 7.732280 48 H 6.074671 6.861051 4.184836 11.331551 6.938812 11 12 13 14 15 11 C 0.000000 12 C 2.522696 0.000000 13 C 3.346033 1.553554 0.000000 14 C 4.760570 2.549279 1.563837 0.000000 15 C 5.839155 3.921330 2.560268 1.535516 0.000000 16 C 5.443023 2.968039 2.521213 1.506480 2.487522 17 C 7.220739 4.774876 4.810221 3.917145 4.683995 18 C 6.668215 4.355223 4.256219 3.668890 4.359705 19 C 10.329848 8.891756 8.888878 8.909372 9.277205 20 C 7.372240 5.318673 5.261178 4.931396 5.495156 21 C 8.340782 6.338536 6.491847 6.137532 6.787150 22 C 9.211589 7.410105 7.553887 7.334004 7.902599 23 C 9.215076 7.603505 7.587614 7.528097 7.942625 24 C 8.348056 6.779811 6.569659 6.589196 6.879332 25 C 7.383922 5.594640 5.322121 5.229825 5.568231 26 C 3.218320 2.512411 1.526217 2.538099 3.003518 27 C 3.605747 3.567758 2.533153 3.629263 3.682332 28 C 4.237388 4.702530 3.806446 4.778965 4.684987 29 C 4.539644 5.064376 4.351023 5.133806 5.126155 30 C 4.232502 4.383412 3.849072 4.427624 4.658845 31 C 3.575552 3.107886 2.562995 3.125094 3.625055 32 H 3.131892 4.461680 5.200900 6.636368 7.615707 33 H 1.080477 2.854921 3.538897 4.813011 5.838198 34 H 4.374663 2.655275 1.924543 2.488093 3.075889 35 H 4.872817 2.750072 2.166480 1.092112 2.154498 36 H 8.144694 5.732875 5.869241 4.953817 5.683909 37 H 8.578903 6.487837 6.781074 6.303466 7.067099 38 H 10.039218 8.262392 8.510255 8.263384 8.883002 39 H 8.601672 7.243074 6.914384 7.064451 7.216413 40 H 6.851555 5.129215 4.619245 4.608392 4.789567 41 H 3.912769 3.807852 2.725412 3.871171 3.833170 42 H 5.363133 6.108955 5.433877 6.185459 6.094018 43 H 4.887323 5.066486 4.698357 5.102199 5.371874 44 H 2.733730 1.090368 2.190345 2.807930 4.226852 45 H 3.309045 1.090314 2.180517 2.761892 4.198654 46 H 6.023379 4.220512 2.781781 2.169511 1.092032 47 H 6.795337 4.715394 3.510905 2.171531 1.092348 48 H 5.800463 4.242381 2.824855 2.173980 1.092277 16 17 18 19 20 16 C 0.000000 17 C 2.431310 0.000000 18 C 2.226558 1.365993 0.000000 19 C 7.734898 6.613665 5.702198 0.000000 20 C 3.596572 2.537511 1.474677 4.227602 0.000000 21 C 4.716933 3.034777 2.503547 3.719586 1.400249 22 C 5.972915 4.411631 3.775462 2.453550 2.420879 23 C 6.316443 5.202719 4.266767 1.435438 2.792164 24 C 5.538483 4.939346 3.764799 2.453797 2.421010 25 C 4.155870 3.756631 2.486852 3.720113 1.399861 26 C 3.866641 6.243137 5.748604 10.258993 6.749664 27 C 4.882219 7.240945 6.555059 10.498576 7.364216 28 C 6.137891 8.534805 7.909095 11.834438 8.745737 29 C 6.585738 8.991413 8.551399 12.879937 9.539372 30 C 5.874184 8.214113 7.955370 12.694232 9.079984 31 C 4.527782 6.848290 6.598244 11.451474 7.747381 32 H 6.812073 8.021272 7.118953 8.895963 7.198838 33 H 5.697767 7.609081 7.193417 11.234943 8.049732 34 H 2.453054 4.195359 3.175593 7.072119 3.772419 35 H 2.120049 4.267303 4.329115 9.790062 5.699088 36 H 3.489713 1.079779 2.208777 6.611396 2.940063 37 H 4.822888 2.753570 2.729224 4.584744 2.161136 38 H 6.859519 5.077134 4.648615 2.675366 3.403675 39 H 6.179927 5.875684 4.633381 2.675760 3.403980 40 H 3.778655 4.023016 2.686505 4.593608 2.150935 41 H 4.904138 7.143551 6.283615 9.740680 6.905714 42 H 7.650927 10.059222 9.629242 13.898598 10.611273 43 H 6.517777 8.773174 8.654885 13.585968 9.854573 44 H 3.356351 5.095709 4.951273 9.788004 6.059515 45 H 2.579439 3.930839 3.509005 8.030000 4.423351 46 H 2.771820 4.805834 4.202453 8.590615 5.102933 47 H 2.697433 4.501065 4.416735 9.468533 5.611721 48 H 3.440356 5.716484 5.412523 10.249768 6.538533 21 22 23 24 25 21 C 0.000000 22 C 1.385601 0.000000 23 C 2.407635 1.399689 0.000000 24 C 2.789238 2.426707 1.399143 0.000000 25 C 2.414395 2.789160 2.407571 1.386120 0.000000 26 C 8.005947 9.042535 8.998224 7.904941 6.702749 27 C 8.679042 9.581331 9.337896 8.132113 7.056922 28 C 10.062240 10.964636 10.698420 9.472494 8.421714 29 C 10.818412 11.820494 11.681151 10.510689 9.378411 30 C 10.293837 11.396461 11.419707 10.343348 9.121448 31 C 8.937339 10.064397 10.147820 9.122091 7.867789 32 H 7.957075 8.390695 8.114937 7.366075 6.877798 33 H 9.046865 10.005219 10.067576 9.182845 8.135402 34 H 5.091805 5.978458 5.818417 4.709338 3.526953 35 H 6.793376 8.061469 8.385726 7.534698 6.162450 36 H 2.942636 4.261981 5.272399 5.281499 4.281300 37 H 1.084398 2.133402 3.385691 3.873400 3.401978 38 H 2.146850 1.083862 2.157579 3.408483 3.872997 39 H 3.873212 3.408592 2.157019 1.083981 2.147638 40 H 3.395687 3.872712 3.390752 2.142443 1.083569 41 H 8.239227 9.026589 8.651216 7.392690 6.419337 42 H 11.896415 12.887352 12.720006 11.529898 10.419546 43 H 11.021425 12.176221 12.282823 11.252802 9.998163 44 H 6.996830 8.149176 8.469540 7.717632 6.493468 45 H 5.341667 6.429127 6.724691 6.024324 4.851571 46 H 6.461670 7.448829 7.319216 6.159552 4.928064 47 H 6.817046 7.974628 8.117527 7.145047 5.828673 48 H 7.844152 8.946301 8.938153 7.824766 6.542678 26 27 28 29 30 26 C 0.000000 27 C 1.393749 0.000000 28 C 2.405792 1.385308 0.000000 29 C 2.825208 2.428901 1.384949 0.000000 30 C 2.443018 2.785968 2.380735 1.390394 0.000000 31 C 1.394882 2.378962 2.720502 2.394065 1.384310 32 H 5.559913 5.492939 6.270465 7.037888 7.091314 33 H 3.049763 3.543423 3.918223 3.899786 3.446009 34 H 3.196774 3.609144 4.993486 5.876984 5.634940 35 H 2.758446 4.040148 4.998683 5.055734 4.099503 36 H 7.296786 8.316137 9.604964 10.031205 9.209425 37 H 8.304605 9.118409 10.487227 11.129020 10.480117 38 H 10.013855 10.597464 11.981648 12.807376 12.337623 39 H 8.132015 8.174753 9.462085 10.593084 10.567364 40 H 5.898337 6.137716 7.480776 8.486372 8.320427 41 H 2.146034 1.081634 2.145995 3.402901 3.867496 42 H 3.908187 3.404873 2.147690 1.083161 2.162226 43 H 3.410123 3.868862 3.377271 2.162207 1.083386 44 H 2.752630 3.992860 4.928412 4.987667 4.058995 45 H 3.461355 4.469144 5.690064 6.121638 5.430968 46 H 3.332394 3.678423 4.770662 5.476108 5.248276 47 H 4.010178 4.743004 5.666728 5.989931 5.425493 48 H 2.668751 3.205884 3.956667 4.270907 3.875578 31 32 33 34 35 31 C 0.000000 32 H 6.400015 0.000000 33 H 2.983923 4.162712 0.000000 34 H 4.434780 5.025121 4.939677 0.000000 35 H 2.823862 7.125637 4.718034 3.490945 0.000000 36 H 7.845949 8.835344 8.537911 5.235587 5.212376 37 H 9.101458 8.414831 9.218506 5.622280 6.806265 38 H 10.990921 9.137162 10.836947 6.999176 8.928237 39 H 9.422575 7.413959 9.463030 4.995967 8.072197 40 H 7.124780 6.524866 7.563203 2.752417 5.623866 41 H 3.367020 5.154828 4.126372 3.169552 4.522638 42 H 3.386795 7.796340 4.661786 6.930398 6.063020 43 H 2.135602 7.883877 3.961889 6.556511 4.572203 44 H 2.821634 5.161000 2.696260 3.633667 2.562677 45 H 4.113837 4.605330 3.796731 2.539838 3.070290 46 H 4.258935 7.389774 6.180109 2.647919 3.061401 47 H 4.432664 8.586443 6.758228 3.889101 2.512491 48 H 3.076735 7.833376 5.640758 3.742927 2.474022 36 37 38 39 40 36 H 0.000000 37 H 2.336611 0.000000 38 H 4.726907 2.457386 0.000000 39 H 6.291859 4.957340 4.303471 0.000000 40 H 4.747481 4.298099 4.956556 2.472112 0.000000 41 H 8.219287 8.790102 10.065034 7.332841 5.455428 42 H 11.095130 12.212090 13.878740 11.571526 9.507803 43 H 9.719438 11.124007 13.085615 11.529213 9.238664 44 H 5.985803 7.000194 8.945366 8.242334 6.075934 45 H 4.836359 5.447336 7.241131 6.598889 4.561285 46 H 5.816693 6.899153 8.475769 6.380808 4.040720 47 H 5.393032 7.007454 8.908451 7.556062 5.157863 48 H 6.714301 8.125854 9.936800 8.085806 5.700254 41 42 43 44 45 41 H 0.000000 42 H 4.287891 0.000000 43 H 4.950474 2.518493 0.000000 44 H 4.475672 5.984616 4.538791 0.000000 45 H 4.538508 7.176804 6.087519 1.771954 0.000000 46 H 3.518041 6.435982 6.082704 4.762080 4.411310 47 H 4.911884 6.909381 6.005915 4.906904 4.853009 48 H 3.563902 5.172139 4.573765 4.424124 4.756248 46 47 48 46 H 0.000000 47 H 1.775962 0.000000 48 H 1.774635 1.771162 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2319118 0.0729733 0.0655470 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.4769327932 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4344765823 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-13308.chk" B after Tr= 0.000002 0.000023 -0.000034 Rot= 1.000000 -0.000001 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 7.44D-15 for 3670. Iteration 1 A*A^-1 deviation from orthogonality is 2.65D-15 for 3642 3537. Iteration 1 A^-1*A deviation from unit magnitude is 6.77D-15 for 3670. Iteration 1 A^-1*A deviation from orthogonality is 2.39D-15 for 3102 1624. Error on total polarization charges = 0.01037 SCF Done: E(RwB97XD) = -1794.99735037 A.U. after 5 cycles NFock= 5 Conv=0.26D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000191 0.000001939 0.000001166 2 9 0.000000265 0.000001780 0.000001248 3 9 -0.000001691 -0.000000492 -0.000000636 4 8 -0.000000678 -0.000000227 -0.000000288 5 7 0.000001607 -0.000000619 0.000000326 6 7 0.000001637 -0.000001365 -0.000000163 7 7 0.000002045 -0.000001313 -0.000000551 8 7 -0.000000506 0.000000505 0.000000006 9 7 -0.000000341 -0.000002922 -0.000002037 10 6 0.000001592 -0.000001746 -0.000000834 11 6 0.000002006 -0.000000443 0.000000193 12 6 0.000001383 0.000000261 0.000000413 13 6 -0.000000010 0.000000457 0.000000298 14 6 -0.000000190 0.000001323 0.000000778 15 6 -0.000001769 0.000001332 0.000000516 16 6 -0.000000332 0.000001092 0.000000613 17 6 0.000000179 0.000001244 0.000000823 18 6 -0.000000090 0.000000286 0.000000452 19 6 0.000000350 -0.000002878 -0.000001540 20 6 0.000000038 -0.000000354 -0.000000143 21 6 0.000000580 -0.000000431 -0.000000216 22 6 0.000000499 -0.000001101 -0.000000829 23 6 -0.000000199 -0.000001596 -0.000001028 24 6 -0.000000758 -0.000001602 -0.000001108 25 6 -0.000000654 -0.000001049 -0.000000679 26 6 -0.000000286 0.000000500 0.000000089 27 6 -0.000000929 -0.000000138 -0.000000132 28 6 -0.000001006 0.000000011 -0.000000238 29 6 -0.000000725 0.000000726 0.000000164 30 6 -0.000000323 0.000001331 0.000000915 31 6 -0.000000072 0.000001303 0.000000760 32 1 0.000002268 -0.000002407 -0.000001025 33 1 0.000001795 0.000000058 0.000000289 34 1 -0.000000386 -0.000000313 -0.000000408 35 1 -0.000000319 0.000001972 0.000000999 36 1 0.000000514 0.000001473 0.000001035 37 1 0.000000848 0.000000196 0.000000269 38 1 0.000000938 -0.000001165 -0.000000489 39 1 -0.000000991 -0.000002212 -0.000001574 40 1 -0.000001001 -0.000000877 -0.000000878 41 1 -0.000001121 -0.000000532 -0.000000603 42 1 -0.000000974 0.000000797 0.000000277 43 1 -0.000000121 0.000001919 0.000001194 44 1 0.000001390 0.000000952 0.000000761 45 1 0.000001289 0.000000191 0.000000517 46 1 -0.000002025 0.000000837 0.000000038 47 1 -0.000002030 0.000001835 0.000000739 48 1 -0.000001889 0.000001463 0.000000521 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002922 RMS 0.000001084 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000000381 RMS 0.000000086 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 43 42 45 44 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 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= -8.60D-10 DEPred=-9.03D-10 R= 9.52D-01 Trust test= 9.52D-01 RLast= 2.08D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 0 -1 -1 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 0 0 ITU= -1 0 -1 -1 0 0 -1 -1 -1 -1 0 0 -1 0 -1 0 0 -1 0 -1 ITU= 0 -1 0 -1 0 1 -1 0 0 0 0 0 -1 0 0 -1 -1 0 -1 -1 ITU= 0 -1 -1 0 0 -1 0 -1 0 0 0 -1 0 0 0 -1 0 0 0 0 ITU= 0 0 -1 0 1 -1 1 1 1 0 -1 0 0 Eigenvalues --- 0.00218 0.00362 0.00511 0.00827 0.00881 Eigenvalues --- 0.00953 0.01114 0.01313 0.01598 0.01709 Eigenvalues --- 0.01862 0.01880 0.01939 0.01990 0.02104 Eigenvalues --- 0.02126 0.02143 0.02151 0.02182 0.02207 Eigenvalues --- 0.02222 0.02245 0.02264 0.02285 0.02346 Eigenvalues --- 0.02413 0.02476 0.02594 0.02692 0.02955 Eigenvalues --- 0.03366 0.03538 0.03828 0.04606 0.04736 Eigenvalues --- 0.05192 0.05340 0.05415 0.05544 0.05812 Eigenvalues --- 0.05855 0.06699 0.06784 0.06919 0.07831 Eigenvalues --- 0.08701 0.09082 0.09748 0.10106 0.11102 Eigenvalues --- 0.13346 0.13868 0.14456 0.15016 0.15201 Eigenvalues --- 0.15511 0.15747 0.15824 0.15861 0.15916 Eigenvalues --- 0.15997 0.16022 0.16149 0.16447 0.17180 Eigenvalues --- 0.19386 0.20723 0.21503 0.21882 0.21961 Eigenvalues --- 0.22037 0.22727 0.22996 0.23269 0.23406 Eigenvalues --- 0.23973 0.24275 0.24541 0.24743 0.25085 Eigenvalues --- 0.25270 0.25753 0.26273 0.27846 0.28776 Eigenvalues --- 0.28889 0.30016 0.30607 0.30732 0.32082 Eigenvalues --- 0.33224 0.33838 0.34357 0.34455 0.34610 Eigenvalues --- 0.34621 0.34973 0.35293 0.35482 0.35500 Eigenvalues --- 0.35552 0.35578 0.35614 0.35760 0.36052 Eigenvalues --- 0.36135 0.36558 0.36685 0.37212 0.37813 Eigenvalues --- 0.39283 0.39464 0.40928 0.41231 0.41702 Eigenvalues --- 0.43034 0.43687 0.44527 0.45447 0.45741 Eigenvalues --- 0.46115 0.46694 0.47337 0.47778 0.48265 Eigenvalues --- 0.48541 0.49272 0.50061 0.51556 0.52552 Eigenvalues --- 0.52816 0.53174 0.55565 0.56946 0.59475 Eigenvalues --- 0.63194 0.73081 1.28312 En-DIIS/RFO-DIIS IScMMF= 0 using points: 93 92 91 90 89 RFO step: Lambda=-4.27747184D-12. DidBck=T Rises=F RFO-DIIS coefs: 0.25925 0.01185 0.00634 0.41438 0.30818 Iteration 1 RMS(Cart)= 0.00000552 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27539 0.00000 0.00000 0.00000 0.00000 3.27539 R2 3.24657 0.00000 0.00000 0.00000 0.00000 3.24657 R3 2.55986 0.00000 0.00000 0.00000 0.00000 2.55986 R4 2.54146 0.00000 0.00000 0.00000 0.00000 2.54146 R5 2.65407 0.00000 0.00000 0.00000 0.00000 2.65406 R6 1.84110 0.00000 0.00000 0.00000 0.00000 1.84110 R7 2.55558 0.00000 0.00000 0.00000 0.00000 2.55558 R8 2.54013 0.00000 0.00000 0.00000 0.00000 2.54013 R9 2.73568 0.00000 0.00000 0.00000 0.00000 2.73568 R10 2.49454 0.00000 0.00000 0.00000 0.00000 2.49454 R11 2.56897 0.00000 0.00000 0.00000 0.00000 2.56897 R12 2.49730 0.00000 0.00000 0.00000 0.00000 2.49730 R13 2.46222 0.00000 0.00000 0.00000 0.00000 2.46222 R14 2.60716 0.00000 0.00000 0.00000 0.00000 2.60716 R15 2.19182 0.00000 0.00000 0.00000 0.00000 2.19181 R16 2.04249 0.00000 0.00000 0.00000 0.00000 2.04249 R17 2.04181 0.00000 0.00000 0.00000 0.00000 2.04181 R18 2.93579 0.00000 0.00000 0.00000 0.00000 2.93579 R19 2.06050 0.00000 0.00000 0.00000 0.00000 2.06050 R20 2.06040 0.00000 0.00000 0.00000 0.00000 2.06040 R21 2.95522 0.00000 0.00000 0.00000 0.00000 2.95522 R22 2.88413 0.00000 0.00000 0.00000 0.00000 2.88413 R23 2.90171 0.00000 0.00000 0.00000 0.00000 2.90171 R24 2.84683 0.00000 0.00000 0.00000 0.00000 2.84683 R25 2.06379 0.00000 0.00000 0.00000 0.00000 2.06379 R26 2.06364 0.00000 0.00000 0.00000 0.00000 2.06364 R27 2.06424 0.00000 0.00000 0.00000 0.00000 2.06424 R28 2.06410 0.00000 0.00000 0.00000 0.00000 2.06410 R29 2.58135 0.00000 0.00000 0.00000 0.00000 2.58135 R30 2.04049 0.00000 0.00000 0.00000 0.00000 2.04049 R31 2.78674 0.00000 0.00000 0.00000 0.00000 2.78674 R32 2.71258 0.00000 0.00000 0.00000 0.00000 2.71258 R33 2.64609 0.00000 0.00000 0.00000 0.00000 2.64609 R34 2.64535 0.00000 0.00000 0.00000 0.00000 2.64535 R35 2.61841 0.00000 0.00000 0.00000 0.00000 2.61841 R36 2.04922 0.00000 0.00000 0.00000 0.00000 2.04922 R37 2.64503 0.00000 0.00000 0.00000 0.00000 2.64503 R38 2.04820 0.00000 0.00000 0.00000 0.00000 2.04820 R39 2.64400 0.00000 0.00000 0.00000 0.00000 2.64400 R40 2.61939 0.00000 0.00000 0.00000 0.00000 2.61939 R41 2.04843 0.00000 0.00000 0.00000 0.00000 2.04843 R42 2.04765 0.00000 0.00000 0.00000 0.00000 2.04765 R43 2.63380 0.00000 0.00000 0.00000 0.00000 2.63380 R44 2.63594 0.00000 0.00000 0.00000 0.00000 2.63595 R45 2.61785 0.00000 0.00000 0.00000 0.00000 2.61785 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61717 0.00000 0.00000 0.00000 0.00000 2.61717 R48 2.62746 0.00000 0.00000 0.00000 0.00000 2.62746 R49 2.04688 0.00000 0.00000 0.00000 0.00000 2.04688 R50 2.61597 0.00000 0.00000 0.00000 0.00000 2.61597 R51 2.04730 0.00000 0.00000 0.00000 0.00000 2.04730 A1 1.56332 0.00000 0.00000 0.00000 0.00000 1.56333 A2 1.86063 0.00000 0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000027 0.000006 NO RMS Displacement 0.000006 0.000004 NO Predicted change in Energy=-8.231030D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992908 7.927680 6.677241 2 9 0 -2.007020 10.812346 2.835657 3 9 0 2.412028 9.469440 -0.000113 4 8 0 1.072982 8.393429 4.471211 5 7 0 1.117257 11.169692 5.084440 6 7 0 2.151773 10.906540 5.914740 7 7 0 2.699659 12.550846 4.462372 8 7 0 -0.511390 7.358181 6.486225 9 7 0 3.789814 4.281915 11.978587 10 6 0 3.071519 11.759315 5.503176 11 6 0 1.464072 12.145310 4.227291 12 6 0 -0.104883 10.396138 5.145316 13 6 0 -0.064485 9.169022 4.193432 14 6 0 -1.365202 8.319448 4.372161 15 6 0 -1.373772 7.104249 3.433530 16 6 0 -1.499390 7.859304 5.800357 17 6 0 -2.209270 7.235646 8.040533 18 6 0 -0.890953 7.007093 7.765325 19 6 0 2.997866 4.744265 11.268430 20 6 0 0.109681 6.428970 8.681391 21 6 0 -0.108394 6.398454 10.064217 22 6 0 0.832831 5.843618 10.916357 23 6 0 2.017520 5.316183 10.389617 24 6 0 2.251285 5.348928 9.010529 25 6 0 1.300597 5.902592 8.167334 26 6 0 0.062456 9.652387 2.751356 27 6 0 1.187978 9.325458 1.997133 28 6 0 1.313254 9.799680 0.701565 29 6 0 0.352938 10.600270 0.105805 30 6 0 -0.775600 10.932584 0.846863 31 6 0 -0.899267 10.457751 2.141295 32 1 0 4.042598 11.816639 5.974268 33 1 0 0.794602 12.524713 3.468810 34 1 0 0.904674 7.946525 5.320415 35 1 0 -2.219800 8.957045 4.135849 36 1 0 -2.757788 7.022025 8.945749 37 1 0 -1.011569 6.825576 10.485833 38 1 0 0.658249 5.825467 11.985912 39 1 0 3.170003 4.940437 8.605429 40 1 0 1.475413 5.924258 7.098179 41 1 0 1.961289 8.705435 2.430141 42 1 0 0.485440 10.953806 -0.909426 43 1 0 -1.558926 11.555861 0.432553 44 1 0 -0.946211 11.045169 4.900711 45 1 0 -0.210279 10.061432 6.177618 46 1 0 -0.494597 6.482332 3.614651 47 1 0 -2.270379 6.502892 3.599938 48 1 0 -1.365054 7.426663 2.389958 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.904186 0.000000 3 F 8.727967 5.419683 0.000000 4 O 4.649188 4.244126 4.789946 0.000000 5 N 5.471848 3.865983 5.515430 2.843527 0.000000 6 N 5.993560 5.175439 6.092493 3.092457 1.352357 7 N 7.660590 5.274601 5.430614 4.464334 2.190560 8 N 2.553184 5.243549 7.421345 2.764462 4.375513 9 N 9.348861 12.642902 13.126232 8.980335 10.105113 10 C 7.268916 5.814117 5.997053 4.048245 2.083779 11 C 6.607219 3.970128 5.092136 3.780087 1.344178 12 C 4.096434 3.020906 5.802503 2.419220 1.447660 13 C 4.035580 2.884008 4.879466 1.404470 2.488592 14 C 2.848912 2.997885 5.891242 2.441316 3.846275 15 C 3.717700 3.808994 5.631724 2.953874 5.045647 16 C 1.733262 4.215161 7.178940 2.944319 4.279959 17 C 1.718012 6.318577 9.539298 4.985348 5.939780 18 C 2.539611 6.326704 8.790612 4.078009 5.342967 19 C 8.191613 11.531789 12.233175 7.951337 9.113976 20 C 3.986077 7.607037 9.482287 4.744751 6.035538 21 C 4.704313 8.679821 10.820084 6.054526 7.004650 22 C 6.078627 9.902056 11.610760 6.935352 7.903114 23 C 6.760624 10.171874 11.196056 6.737145 7.951034 24 C 6.292516 9.279608 9.909396 5.591314 7.112067 25 C 4.975495 7.966981 8.981362 4.462891 6.105751 26 C 5.265210 2.373887 3.622780 2.358822 2.976257 27 C 6.429386 3.622426 2.346917 2.646311 3.596896 28 C 7.599745 4.074808 1.344884 4.030572 4.596188 29 C 7.843545 3.614757 2.351562 4.944227 5.069046 30 C 6.923815 2.342254 3.608203 4.795880 4.647169 31 C 5.599946 1.354619 4.065348 3.685065 3.638040 32 H 8.069481 6.888930 6.622789 4.774533 3.125373 33 H 6.765499 3.343975 4.897365 4.260259 2.133177 34 H 4.127042 4.781727 5.735801 0.974268 3.238778 35 H 2.848853 2.275503 6.230774 3.357460 4.114800 36 H 2.453899 7.229343 10.618158 6.047895 6.865044 37 H 4.432349 8.683919 11.343108 6.555852 7.251089 38 H 6.777333 10.756383 12.649864 7.952179 8.740810 39 H 7.114985 9.724770 9.754063 5.780347 7.444109 40 H 4.914956 7.361375 7.989450 3.627633 5.630098 41 H 6.571668 4.511207 2.587084 2.247755 3.718905 42 H 8.877717 4.500890 2.596523 5.987653 6.030939 43 H 7.363161 2.555096 4.506531 5.765299 5.380626 44 H 4.130832 2.333232 6.146443 3.360555 2.075370 45 H 3.541969 3.867926 6.737307 2.709394 2.045882 46 H 4.208331 4.652233 5.517047 2.615969 5.170078 47 H 3.467256 4.384618 6.609516 3.938440 5.954733 48 H 4.613211 3.474711 4.914441 3.348174 5.237592 6 7 8 9 10 6 N 0.000000 7 N 2.261260 0.000000 8 N 4.473240 6.431997 0.000000 9 N 9.129024 11.227518 7.624291 0.000000 10 C 1.320054 1.359439 5.759653 9.917580 0.000000 11 C 2.203399 1.321513 5.649941 11.283822 2.088243 12 C 2.438241 3.602032 3.345515 9.962228 3.475032 13 C 3.300555 4.376021 2.955633 9.967351 4.273121 14 C 4.630518 5.868217 2.474327 10.036612 5.726811 15 C 5.748329 6.878720 3.182315 10.375268 6.761190 16 C 4.757070 6.436830 1.302951 8.885039 6.015946 17 C 6.083844 8.071690 2.305143 7.760271 7.401925 18 C 5.280960 7.384796 1.379648 6.862051 6.588029 19 C 8.206797 10.361182 6.482047 1.159858 9.080447 20 C 5.645629 7.873086 2.463315 5.387460 6.876490 21 C 6.530648 8.781673 3.726327 4.831208 7.723585 22 C 7.238021 9.493465 4.871027 3.508703 8.325245 23 C 7.162027 9.377521 5.079529 2.595296 8.154886 24 C 6.362457 8.529619 4.247539 3.509267 7.353052 25 C 5.553213 7.738437 2.868478 4.832023 6.673463 26 C 3.993137 4.275919 4.420625 11.308270 4.589785 27 C 4.333169 4.331941 5.187482 11.481998 4.665160 28 C 5.394946 4.861554 6.538542 12.796496 5.476051 29 C 6.088787 5.318978 7.208880 13.881523 6.153510 30 C 5.852654 5.269545 6.681958 13.747352 6.096315 31 C 4.873309 4.766625 5.351280 12.526003 5.363157 32 H 2.099296 2.151366 6.393649 9.637832 1.080837 33 H 3.231558 2.148742 6.124006 12.220119 3.147829 34 H 3.266522 5.015774 1.926265 8.129247 4.389304 35 H 5.106430 6.101074 3.316518 10.930729 6.141690 36 H 6.955592 8.969519 3.347920 7.718640 8.262811 37 H 6.896078 9.101320 4.065798 5.634874 8.114201 38 H 8.056491 10.295715 5.827849 3.491318 9.113742 39 H 6.623518 8.677816 4.887655 3.492279 7.492047 40 H 5.165378 7.235878 2.525473 5.645540 6.256155 41 H 4.125963 4.411614 4.937717 10.681004 4.472397 42 H 7.024823 6.025738 8.283588 14.884014 6.961186 43 H 6.651712 5.946847 7.440752 14.657087 6.869762 44 H 3.262663 3.968825 4.036930 10.875103 4.124939 45 H 2.522420 4.196069 2.737420 9.113440 3.756045 46 H 5.645113 6.910049 3.002221 9.651603 6.643062 47 H 6.656264 7.875457 3.486576 10.576410 7.732281 48 H 6.074677 6.861053 4.184833 11.331545 6.938817 11 12 13 14 15 11 C 0.000000 12 C 2.522695 0.000000 13 C 3.346031 1.553554 0.000000 14 C 4.760567 2.549277 1.563837 0.000000 15 C 5.839154 3.921329 2.560268 1.535517 0.000000 16 C 5.443022 2.968039 2.521214 1.506480 2.487520 17 C 7.220738 4.774876 4.810222 3.917145 4.683993 18 C 6.668216 4.355225 4.256220 3.668889 4.359702 19 C 10.329842 8.891753 8.888874 8.909367 9.277198 20 C 7.372240 5.318674 5.261179 4.931394 5.495150 21 C 8.340786 6.338540 6.491849 6.137531 6.787145 22 C 9.211590 7.410105 7.553887 7.334001 7.902593 23 C 9.215071 7.603501 7.587610 7.528093 7.942618 24 C 8.348046 6.779803 6.569653 6.589190 6.879325 25 C 7.383915 5.594634 5.322116 5.229820 5.568224 26 C 3.218320 2.512412 1.526217 2.538098 3.003518 27 C 3.605745 3.567758 2.533153 3.629262 3.682332 28 C 4.237390 4.702531 3.806446 4.778963 4.684986 29 C 4.539650 5.064379 4.351023 5.133804 5.126153 30 C 4.232509 4.383415 3.849072 4.427622 4.658842 31 C 3.575557 3.107890 2.562996 3.125092 3.625052 32 H 3.131892 4.461679 5.200902 6.636369 7.615710 33 H 1.080477 2.854921 3.538893 4.813008 5.838195 34 H 4.374660 2.655272 1.924542 2.488090 3.075887 35 H 4.872813 2.750070 2.166479 1.092113 2.154499 36 H 8.144692 5.732874 5.869242 4.953817 5.683908 37 H 8.578911 6.487844 6.781078 6.303467 7.067095 38 H 10.039221 8.262395 8.510256 8.263383 8.882996 39 H 8.601657 7.243062 6.914374 7.064443 7.216406 40 H 6.851542 5.129204 4.619236 4.608385 4.789561 41 H 3.912763 3.807849 2.725411 3.871171 3.833173 42 H 5.363140 6.108958 5.433878 6.185457 6.094016 43 H 4.887332 5.066491 4.698357 5.102197 5.371871 44 H 2.733728 1.090369 2.190345 2.807930 4.226852 45 H 3.309045 1.090315 2.180515 2.761889 4.198651 46 H 6.023375 4.220509 2.781779 2.169510 1.092032 47 H 6.795336 4.715393 3.510905 2.171532 1.092349 48 H 5.800464 4.242383 2.824856 2.173981 1.092277 16 17 18 19 20 16 C 0.000000 17 C 2.431310 0.000000 18 C 2.226558 1.365993 0.000000 19 C 7.734895 6.613665 5.702197 0.000000 20 C 3.596571 2.537511 1.474677 4.227602 0.000000 21 C 4.716933 3.034777 2.503546 3.719586 1.400248 22 C 5.972914 4.411631 3.775461 2.453550 2.420879 23 C 6.316441 5.202719 4.266767 1.435438 2.792164 24 C 5.538479 4.939347 3.764798 2.453797 2.421010 25 C 4.155867 3.756632 2.486850 3.720113 1.399861 26 C 3.866641 6.243138 5.748605 10.258989 6.749664 27 C 4.882219 7.240945 6.555060 10.498570 7.364215 28 C 6.137891 8.534805 7.909095 11.834432 8.745736 29 C 6.585737 8.991413 8.551400 12.879932 9.539371 30 C 5.874183 8.214113 7.955370 12.694228 9.079983 31 C 4.527782 6.848290 6.598244 11.451470 7.747381 32 H 6.812075 8.021272 7.118957 8.895960 7.198842 33 H 5.697767 7.609082 7.193418 11.234937 8.049733 34 H 2.453054 4.195359 3.175593 7.072115 3.772419 35 H 2.120050 4.267304 4.329116 9.790060 5.699087 36 H 3.489712 1.079779 2.208777 6.611399 2.940065 37 H 4.822888 2.753569 2.729224 4.584745 2.161136 38 H 6.859518 5.077134 4.648615 2.675366 3.403674 39 H 6.179923 5.875685 4.633380 2.675760 3.403979 40 H 3.778651 4.023017 2.686504 4.593609 2.150934 41 H 4.904140 7.143552 6.283617 9.740673 6.905713 42 H 7.650926 10.059221 9.629242 13.898592 10.611272 43 H 6.517775 8.773173 8.654885 13.585965 9.854572 44 H 3.356353 5.095710 4.951275 9.788002 6.059516 45 H 2.579437 3.930837 3.509005 8.029995 4.423350 46 H 2.771818 4.805832 4.202448 8.590607 5.102926 47 H 2.697429 4.501061 4.416728 9.468524 5.611713 48 H 3.440355 5.716483 5.412521 10.249761 6.538529 21 22 23 24 25 21 C 0.000000 22 C 1.385601 0.000000 23 C 2.407634 1.399689 0.000000 24 C 2.789237 2.426706 1.399143 0.000000 25 C 2.414395 2.789159 2.407571 1.386120 0.000000 26 C 8.005948 9.042535 8.998220 7.904934 6.702744 27 C 8.679042 9.581330 9.337890 8.132105 7.056916 28 C 10.062240 10.964634 10.698415 9.472486 8.421708 29 C 10.818413 11.820493 11.681147 10.510682 9.378405 30 C 10.293839 11.396461 11.419704 10.343341 9.121442 31 C 8.937341 10.064397 10.147817 9.122085 7.867784 32 H 7.957081 8.390698 8.114935 7.366069 6.877795 33 H 9.046869 10.005220 10.067571 9.182835 8.135394 34 H 5.091806 5.978456 5.818413 4.709332 3.526948 35 H 6.793377 8.061468 8.385724 7.534694 6.162446 36 H 2.942635 4.261982 5.272402 5.281502 4.281303 37 H 1.084398 2.133402 3.385691 3.873399 3.401978 38 H 2.146850 1.083862 2.157578 3.408482 3.872996 39 H 3.873211 3.408591 2.157019 1.083981 2.147638 40 H 3.395687 3.872711 3.390751 2.142443 1.083569 41 H 8.239227 9.026586 8.651210 7.392682 6.419332 42 H 11.896416 12.887351 12.720001 11.529890 10.419540 43 H 11.021427 12.176221 12.282820 11.252795 9.998158 44 H 6.996834 8.149178 8.469537 7.717625 6.493463 45 H 5.341670 6.429126 6.724686 6.024315 4.851563 46 H 6.461664 7.448821 7.319208 6.159544 4.928057 47 H 6.817037 7.974619 8.117518 7.145039 5.828665 48 H 7.844148 8.946295 8.938147 7.824759 6.542672 26 27 28 29 30 26 C 0.000000 27 C 1.393748 0.000000 28 C 2.405792 1.385308 0.000000 29 C 2.825208 2.428901 1.384948 0.000000 30 C 2.443018 2.785968 2.380734 1.390395 0.000000 31 C 1.394882 2.378963 2.720502 2.394065 1.384310 32 H 5.559918 5.492944 6.270474 7.037898 7.091324 33 H 3.049760 3.543417 3.918220 3.899788 3.446014 34 H 3.196774 3.609144 4.993486 5.876984 5.634939 35 H 2.758443 4.040146 4.998681 5.055731 4.099499 36 H 7.296786 8.316137 9.604963 10.031204 9.209424 37 H 8.304609 9.118412 10.487231 11.129024 10.480121 38 H 10.013856 10.597464 11.981648 12.807377 12.337625 39 H 8.132005 8.174742 9.462073 10.593072 10.567354 40 H 5.898328 6.137707 7.480767 8.486362 8.320418 41 H 2.146034 1.081634 2.145996 3.402900 3.867496 42 H 3.908187 3.404874 2.147690 1.083161 2.162226 43 H 3.410123 3.868862 3.377270 2.162207 1.083386 44 H 2.752631 3.992860 4.928413 4.987669 4.058998 45 H 3.461355 4.469143 5.690064 6.121640 5.430971 46 H 3.332392 3.678422 4.770660 5.476105 5.248272 47 H 4.010178 4.743005 5.666728 5.989930 5.425492 48 H 2.668752 3.205887 3.956667 4.270906 3.875575 31 32 33 34 35 31 C 0.000000 32 H 6.400023 0.000000 33 H 2.983927 4.162711 0.000000 34 H 4.434779 5.025125 4.939672 0.000000 35 H 2.823857 7.125636 4.718030 3.490943 0.000000 36 H 7.845948 8.835342 8.537910 5.235587 5.212377 37 H 9.101463 8.414840 9.218515 5.622282 6.806268 38 H 10.990923 9.137167 10.836951 6.999175 8.928238 39 H 9.422566 7.413945 9.463014 4.995958 8.072191 40 H 7.124772 6.524858 7.563189 2.752409 5.623860 41 H 3.367020 5.154830 4.126363 3.169553 4.522637 42 H 3.386795 7.796352 4.661789 6.930398 6.063017 43 H 2.135602 7.883888 3.961897 6.556510 4.572199 44 H 2.821638 5.160998 2.696260 3.633665 2.562675 45 H 4.113840 4.605330 3.796733 2.539832 3.070288 46 H 4.258931 7.389775 6.180103 2.647915 3.061401 47 H 4.432663 8.586445 6.758227 3.889097 2.512494 48 H 3.076733 7.833382 5.640758 3.742927 2.474024 36 37 38 39 40 36 H 0.000000 37 H 2.336607 0.000000 38 H 4.726907 2.457386 0.000000 39 H 6.291863 4.957340 4.303470 0.000000 40 H 4.747484 4.298099 4.956556 2.472112 0.000000 41 H 8.219288 8.790104 10.065032 7.332829 5.455419 42 H 11.095129 12.212094 13.878741 11.571515 9.507794 43 H 9.719437 11.124012 13.085618 11.529202 9.238655 44 H 5.985802 7.000202 8.945370 8.242324 6.075925 45 H 4.836356 5.447342 7.241133 6.598876 4.561271 46 H 5.816692 6.899147 8.475762 6.380800 4.040713 47 H 5.393029 7.007445 8.908441 7.556055 5.157855 48 H 6.714301 8.125851 9.936796 8.085799 5.700248 41 42 43 44 45 41 H 0.000000 42 H 4.287891 0.000000 43 H 4.950474 2.518493 0.000000 44 H 4.475670 5.984619 4.538796 0.000000 45 H 4.538504 7.176807 6.087524 1.771956 0.000000 46 H 3.518043 6.435979 6.082700 4.762078 4.411303 47 H 4.911887 6.909380 6.005913 4.906905 4.853005 48 H 3.563907 5.172137 4.573762 4.424127 4.756247 46 47 48 46 H 0.000000 47 H 1.775962 0.000000 48 H 1.774635 1.771162 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2319116 0.0729733 0.0655470 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.4770653980 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4346091854 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-13308.chk" B after Tr= -0.000009 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 5.77D-15 for 916. Iteration 1 A*A^-1 deviation from orthogonality is 2.62D-15 for 3515 3343. Iteration 1 A^-1*A deviation from unit magnitude is 5.55D-15 for 916. Iteration 1 A^-1*A deviation from orthogonality is 3.06D-15 for 2802 2683. Error on total polarization charges = 0.01037 SCF Done: E(RwB97XD) = -1794.99735037 A.U. after 2 cycles NFock= 2 Conv=0.86D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000026 0.000001823 0.000001103 2 9 0.000000489 0.000001848 0.000001334 3 9 -0.000001407 -0.000000565 -0.000000750 4 8 -0.000000532 -0.000000346 -0.000000461 5 7 0.000001459 -0.000000630 0.000000257 6 7 0.000001600 -0.000001089 -0.000000683 7 7 0.000002380 -0.000001149 -0.000000415 8 7 -0.000000679 0.000000497 -0.000000041 9 7 -0.000000125 -0.000003011 -0.000001957 10 6 0.000001985 -0.000001853 -0.000000617 11 6 0.000001887 -0.000000633 0.000000212 12 6 0.000001029 0.000000473 0.000000469 13 6 -0.000000128 0.000000511 0.000000350 14 6 -0.000000907 0.000001289 0.000000466 15 6 -0.000001710 0.000001312 0.000000394 16 6 0.000000013 0.000001435 0.000000675 17 6 0.000000196 0.000001315 0.000000754 18 6 -0.000000014 0.000000514 0.000000386 19 6 0.000000100 -0.000002718 -0.000001568 20 6 -0.000000151 -0.000000199 -0.000000053 21 6 0.000000334 -0.000000192 -0.000000065 22 6 0.000000633 -0.000001152 -0.000000413 23 6 -0.000000247 -0.000001683 -0.000000924 24 6 -0.000000467 -0.000001800 -0.000001301 25 6 -0.000000261 -0.000001111 -0.000001031 26 6 -0.000000437 0.000000588 0.000000238 27 6 -0.000001023 -0.000000028 -0.000000355 28 6 -0.000000943 -0.000000037 0.000000004 29 6 -0.000001021 0.000000875 0.000000284 30 6 -0.000000382 0.000001395 0.000000682 31 6 0.000000085 0.000001109 0.000000877 32 1 0.000002227 -0.000002422 -0.000001021 33 1 0.000001669 0.000000003 0.000000373 34 1 -0.000000221 -0.000000519 -0.000000246 35 1 -0.000000224 0.000001655 0.000001125 36 1 0.000000484 0.000001403 0.000001039 37 1 0.000000970 0.000000112 0.000000232 38 1 0.000000886 -0.000001126 -0.000000518 39 1 -0.000001055 -0.000002322 -0.000001630 40 1 -0.000001064 -0.000000983 -0.000000729 41 1 -0.000001064 -0.000000665 -0.000000610 42 1 -0.000000961 0.000000809 0.000000268 43 1 -0.000000078 0.000001911 0.000001221 44 1 0.000001418 0.000000676 0.000000978 45 1 0.000001160 0.000000483 0.000000344 46 1 -0.000001946 0.000000698 0.000000009 47 1 -0.000002004 0.000001960 0.000000731 48 1 -0.000001926 0.000001538 0.000000582 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003011 RMS 0.000001088 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000000468 RMS 0.000000113 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 43 42 45 44 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 DE= 1.93D-10 DEPred=-8.23D-12 R=-2.34D+01 Trust test=-2.34D+01 RLast= 2.86D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 -1 0 -1 -1 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 0 ITU= 0 -1 0 -1 -1 0 0 -1 -1 -1 -1 0 0 -1 0 -1 0 0 -1 0 ITU= -1 0 -1 0 -1 0 1 -1 0 0 0 0 0 -1 0 0 -1 -1 0 -1 ITU= -1 0 -1 -1 0 0 -1 0 -1 0 0 0 -1 0 0 0 -1 0 0 0 ITU= 0 0 0 -1 0 1 -1 1 1 1 0 -1 0 0 Eigenvalues --- 0.00104 0.00243 0.00468 0.00729 0.00827 Eigenvalues --- 0.01028 0.01273 0.01548 0.01671 0.01810 Eigenvalues --- 0.01852 0.01901 0.01936 0.02027 0.02089 Eigenvalues --- 0.02110 0.02143 0.02162 0.02189 0.02211 Eigenvalues --- 0.02242 0.02248 0.02270 0.02285 0.02318 Eigenvalues --- 0.02417 0.02550 0.02620 0.02742 0.02935 Eigenvalues --- 0.03421 0.03560 0.04173 0.04433 0.04781 Eigenvalues --- 0.05036 0.05347 0.05512 0.05588 0.05777 Eigenvalues --- 0.05825 0.06215 0.06583 0.07494 0.07691 Eigenvalues --- 0.08395 0.09055 0.09318 0.09729 0.11542 Eigenvalues --- 0.12576 0.14039 0.14441 0.14912 0.15213 Eigenvalues --- 0.15308 0.15669 0.15784 0.15840 0.15950 Eigenvalues --- 0.15998 0.16009 0.16118 0.16710 0.18220 Eigenvalues --- 0.19055 0.20123 0.21132 0.21933 0.21991 Eigenvalues --- 0.22046 0.22683 0.22804 0.22994 0.23264 Eigenvalues --- 0.24003 0.24378 0.24820 0.24866 0.25007 Eigenvalues --- 0.25272 0.25577 0.26243 0.27931 0.28291 Eigenvalues --- 0.29044 0.29802 0.30430 0.31275 0.31844 Eigenvalues --- 0.32268 0.33191 0.34255 0.34415 0.34557 Eigenvalues --- 0.34616 0.34758 0.35077 0.35452 0.35472 Eigenvalues --- 0.35489 0.35547 0.35604 0.35625 0.35726 Eigenvalues --- 0.36114 0.36126 0.36576 0.36976 0.37264 Eigenvalues --- 0.38523 0.39988 0.40416 0.40994 0.42529 Eigenvalues --- 0.43102 0.43736 0.43904 0.44047 0.45471 Eigenvalues --- 0.46005 0.46327 0.46784 0.47367 0.47690 Eigenvalues --- 0.48472 0.49730 0.49996 0.51451 0.52532 Eigenvalues --- 0.53214 0.53490 0.54721 0.55857 0.58757 Eigenvalues --- 0.62248 0.64612 1.26833 En-DIIS/RFO-DIIS IScMMF= 0 using points: 94 93 92 91 90 RFO step: Lambda=-6.77629354D-12. DidBck=T Rises=F RFO-DIIS coefs: 0.24406 0.46178 0.00839 0.00746 0.27831 Iteration 1 RMS(Cart)= 0.00001356 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27539 0.00000 0.00000 0.00000 0.00000 3.27539 R2 3.24657 0.00000 0.00000 0.00000 0.00000 3.24657 R3 2.55986 0.00000 0.00000 0.00000 0.00000 2.55986 R4 2.54146 0.00000 0.00000 0.00000 0.00000 2.54146 R5 2.65406 0.00000 0.00000 0.00000 0.00000 2.65406 R6 1.84110 0.00000 0.00000 0.00000 0.00000 1.84110 R7 2.55558 0.00000 0.00000 0.00000 0.00000 2.55558 R8 2.54013 0.00000 0.00000 0.00000 0.00000 2.54013 R9 2.73568 0.00000 0.00000 0.00000 0.00000 2.73568 R10 2.49454 0.00000 0.00000 0.00000 0.00000 2.49454 R11 2.56897 0.00000 0.00000 0.00000 0.00000 2.56897 R12 2.49730 0.00000 0.00000 0.00000 0.00000 2.49730 R13 2.46222 0.00000 0.00000 0.00000 0.00000 2.46222 R14 2.60716 0.00000 0.00000 0.00000 0.00000 2.60716 R15 2.19181 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000068 0.000006 NO RMS Displacement 0.000014 0.000004 NO Predicted change in Energy=-1.030660D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992901 7.927688 6.677244 2 9 0 -2.007026 10.812338 2.835660 3 9 0 2.412026 9.469457 -0.000114 4 8 0 1.072987 8.393437 4.471208 5 7 0 1.117251 11.169700 5.084433 6 7 0 2.151771 10.906549 5.914728 7 7 0 2.699654 12.550848 4.462349 8 7 0 -0.511385 7.358182 6.486227 9 7 0 3.789789 4.281879 11.978598 10 6 0 3.071517 11.759318 5.503154 11 6 0 1.464065 12.145315 4.227279 12 6 0 -0.104886 10.396143 5.145314 13 6 0 -0.064483 9.169026 4.193432 14 6 0 -1.365197 8.319444 4.372161 15 6 0 -1.373754 7.104243 3.433532 16 6 0 -1.499384 7.859306 5.800359 17 6 0 -2.209262 7.235660 8.040538 18 6 0 -0.890946 7.007101 7.765329 19 6 0 2.997847 4.744236 11.268440 20 6 0 0.109685 6.428974 8.681396 21 6 0 -0.108392 6.398459 10.064222 22 6 0 0.832826 5.843612 10.916362 23 6 0 2.017511 5.316168 10.389625 24 6 0 2.251280 5.348914 9.010538 25 6 0 1.300598 5.902586 8.167340 26 6 0 0.062455 9.652390 2.751357 27 6 0 1.187978 9.325466 1.997133 28 6 0 1.313251 9.799690 0.701565 29 6 0 0.352930 10.600276 0.105806 30 6 0 -0.775609 10.932583 0.846865 31 6 0 -0.899272 10.457750 2.141297 32 1 0 4.042599 11.816643 5.974241 33 1 0 0.794591 12.524716 3.468800 34 1 0 0.904689 7.946533 5.320414 35 1 0 -2.219799 8.957032 4.135844 36 1 0 -2.757779 7.022040 8.945756 37 1 0 -1.011565 6.825588 10.485836 38 1 0 0.658240 5.825458 11.985917 39 1 0 3.169995 4.940414 8.605438 40 1 0 1.475417 5.924253 7.098186 41 1 0 1.961292 8.705447 2.430141 42 1 0 0.485430 10.953812 -0.909425 43 1 0 -1.558939 11.555855 0.432555 44 1 0 -0.946216 11.045168 4.900708 45 1 0 -0.210279 10.061441 6.177619 46 1 0 -0.494571 6.482336 3.614652 47 1 0 -2.270353 6.502876 3.599940 48 1 0 -1.365039 7.426656 2.389960 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.904174 0.000000 3 F 8.727966 5.419683 0.000000 4 O 4.649189 4.244123 4.789944 0.000000 5 N 5.471841 3.865979 5.515423 2.843527 0.000000 6 N 5.993554 5.175434 6.092481 3.092452 1.352357 7 N 7.660584 5.274597 5.430587 4.464325 2.190561 8 N 2.553184 5.243546 7.421349 2.764468 4.375518 9 N 9.348859 12.642914 13.126261 8.980358 10.105150 10 C 7.268910 5.814112 5.997028 4.048234 2.083779 11 C 6.607212 3.970126 5.092121 3.780084 1.344178 12 C 4.096426 3.020903 5.802501 2.419222 1.447659 13 C 4.035576 2.884006 4.879466 1.404470 2.488589 14 C 2.848912 2.997883 5.891242 2.441316 3.846276 15 C 3.717710 3.808997 5.631722 2.953867 5.045644 16 C 1.733262 4.215156 7.178941 2.944321 4.279958 17 C 1.718012 6.318567 9.539300 4.985351 5.939775 18 C 2.539611 6.326697 8.790616 4.078013 5.342967 19 C 8.191613 11.531799 12.233201 7.951359 9.114010 20 C 3.986077 7.607035 9.482295 4.744760 6.035546 21 C 4.704313 8.679818 10.820092 6.054535 7.004659 22 C 6.078626 9.902057 11.610774 6.935365 7.903133 23 C 6.760624 10.171881 11.196076 6.737163 7.951061 24 C 6.292517 9.279617 9.909418 5.591333 7.112093 25 C 4.975496 7.966985 8.981377 4.462906 6.105770 26 C 5.265206 2.373887 3.622780 2.358819 2.976251 27 C 6.429384 3.622426 2.346917 2.646309 3.596891 28 C 7.599742 4.074808 1.344884 4.030569 4.596181 29 C 7.843539 3.614757 2.351562 4.944224 5.069039 30 C 6.923807 2.342254 3.608203 4.795877 4.647164 31 C 5.599938 1.354619 4.065348 3.685062 3.638034 32 H 8.069476 6.888924 6.622761 4.774520 3.125372 33 H 6.765491 3.343973 4.897353 4.260257 2.133177 34 H 4.127051 4.781728 5.735798 0.974268 3.238777 35 H 2.848851 2.275502 6.230773 3.357462 4.114806 36 H 2.453900 7.229333 10.618160 6.047898 6.865039 37 H 4.432346 8.683911 11.343111 6.555857 7.251092 38 H 6.777331 10.756384 12.649878 7.952193 8.740829 39 H 7.114986 9.724782 9.754090 5.780369 7.444142 40 H 4.914958 7.361380 7.989466 3.627648 5.630116 41 H 6.571668 4.511206 2.587085 2.247753 3.718900 42 H 8.877711 4.500890 2.596522 5.987650 6.030931 43 H 7.363150 2.555096 4.506531 5.765296 5.380621 44 H 4.130820 2.333227 6.146439 3.360555 2.075370 45 H 3.541964 3.867923 6.737307 2.709400 2.045881 46 H 4.208345 4.652233 5.517040 2.615957 5.170069 47 H 3.467270 4.384625 6.609514 3.938433 5.954732 48 H 4.613217 3.474715 4.914439 3.348168 5.237589 6 7 8 9 10 6 N 0.000000 7 N 2.261260 0.000000 8 N 4.473245 6.432001 0.000000 9 N 9.129068 11.227566 7.624295 0.000000 10 C 1.320054 1.359439 5.759655 9.917630 0.000000 11 C 2.203398 1.321513 5.649946 11.283863 2.088242 12 C 2.438239 3.602033 3.345519 9.962253 3.475030 13 C 3.300549 4.376013 2.955636 9.967368 4.273112 14 C 4.630517 5.868213 2.474327 10.036618 5.726807 15 C 5.748320 6.878708 3.182312 10.375262 6.761175 16 C 4.757069 6.436828 1.302951 8.885042 6.015943 17 C 6.083840 8.071687 2.305143 7.760268 7.401922 18 C 5.280961 7.384797 1.379648 6.862052 6.588029 19 C 8.206837 10.361225 6.482051 1.159858 9.080492 20 C 5.645640 7.873096 2.463315 5.387460 6.876499 21 C 6.530659 8.781685 3.726328 4.831207 7.723599 22 C 7.238045 9.493489 4.871029 3.508701 8.325271 23 C 7.162059 9.377553 5.079533 2.595296 8.154920 24 C 6.362488 8.529649 4.247543 3.509267 7.353082 25 C 5.553233 7.738456 2.868481 4.832024 6.673481 26 C 3.993128 4.275906 4.420627 11.308289 4.589770 27 C 4.333159 4.331921 5.187485 11.482022 4.665141 28 C 5.394935 4.861531 6.538545 12.796521 5.476030 29 C 6.088777 5.318958 7.208882 13.881546 6.153491 30 C 5.852646 5.269532 6.681958 13.747371 6.096302 31 C 4.873302 4.766615 5.351280 12.526020 5.363146 32 H 2.099296 2.151365 6.393651 9.637888 1.080837 33 H 3.231557 2.148742 6.124011 12.220157 3.147828 34 H 3.266514 5.015764 1.926277 8.129262 4.389290 35 H 5.106434 6.101077 3.316520 10.930737 6.141691 36 H 6.955589 8.969516 3.347919 7.718631 8.262809 37 H 6.896084 9.101327 4.065798 5.634873 8.114208 38 H 8.056516 10.295742 5.827851 3.491316 9.113771 39 H 6.623555 8.677852 4.887659 3.492280 7.492084 40 H 5.165395 7.235893 2.525475 5.645541 6.256169 41 H 4.125952 4.411593 4.937721 10.681030 4.472375 42 H 7.024812 6.025717 8.283590 14.884039 6.961167 43 H 6.651705 5.946837 7.440751 14.657105 6.869752 44 H 3.262664 3.968829 4.036931 10.875125 4.124941 45 H 2.522419 4.196071 2.737428 9.113465 3.756046 46 H 5.645098 6.910029 3.002221 9.651598 6.643039 47 H 6.656257 7.875449 3.486570 10.576392 7.732269 48 H 6.074669 6.861040 4.184832 11.331543 6.938802 11 12 13 14 15 11 C 0.000000 12 C 2.522696 0.000000 13 C 3.346027 1.553553 0.000000 14 C 4.760567 2.549280 1.563838 0.000000 15 C 5.839148 3.921330 2.560267 1.535516 0.000000 16 C 5.443021 2.968038 2.521214 1.506480 2.487523 17 C 7.220734 4.774870 4.810219 3.917145 4.684000 18 C 6.668217 4.355224 4.256220 3.668889 4.359702 19 C 10.329879 8.891775 8.888890 8.909373 9.277193 20 C 7.372249 5.318679 5.261182 4.931395 5.495148 21 C 8.340796 6.338544 6.491852 6.137532 6.787144 22 C 9.211609 7.410117 7.553895 7.334004 7.902590 23 C 9.215099 7.603519 7.587623 7.528097 7.942614 24 C 8.348074 6.779822 6.569667 6.589195 6.879320 25 C 7.383933 5.594647 5.322125 5.229823 5.568220 26 C 3.218311 2.512410 1.526217 2.538099 3.003517 27 C 3.605734 3.567757 2.533153 3.629262 3.682329 28 C 4.237377 4.702529 3.806446 4.778963 4.684984 29 C 4.539637 5.064376 4.351023 5.133804 5.126153 30 C 4.232500 4.383413 3.849071 4.427621 4.658842 31 C 3.575551 3.107888 2.562995 3.125091 3.625053 32 H 3.131890 4.461677 5.200892 6.636363 7.615693 33 H 1.080477 2.854922 3.538891 4.813009 5.838192 34 H 4.374655 2.655276 1.924544 2.488097 3.075887 35 H 4.872818 2.750078 2.166482 1.092113 2.154498 36 H 8.144687 5.732867 5.869239 4.953818 5.683915 37 H 8.578914 6.487843 6.781077 6.303466 7.067094 38 H 10.039243 8.262406 8.510263 8.263385 8.882993 39 H 8.601690 7.243085 6.914391 7.064449 7.216399 40 H 6.851558 5.129216 4.619246 4.608388 4.789555 41 H 3.912752 3.807848 2.725411 3.871171 3.833168 42 H 5.363127 6.108955 5.433877 6.185456 6.094015 43 H 4.887325 5.066488 4.698356 5.102195 5.371872 44 H 2.733731 1.090368 2.190343 2.807931 4.226853 45 H 3.309046 1.090314 2.180517 2.761895 4.198655 46 H 6.023362 4.220505 2.781774 2.169510 1.092032 47 H 6.795333 4.715396 3.510905 2.171532 1.092349 48 H 5.800458 4.242384 2.824856 2.173981 1.092277 16 17 18 19 20 16 C 0.000000 17 C 2.431310 0.000000 18 C 2.226558 1.365993 0.000000 19 C 7.734899 6.613662 5.702198 0.000000 20 C 3.596572 2.537510 1.474677 4.227602 0.000000 21 C 4.716934 3.034775 2.503546 3.719585 1.400249 22 C 5.972915 4.411628 3.775461 2.453549 2.420879 23 C 6.316444 5.202718 4.266768 1.435437 2.792165 24 C 5.538483 4.939346 3.764799 2.453797 2.421010 25 C 4.155870 3.756632 2.486852 3.720114 1.399861 26 C 3.866640 6.243135 5.748604 10.259007 6.749668 27 C 4.882219 7.240945 6.555061 10.498592 7.364221 28 C 6.137891 8.534804 7.909096 11.834455 8.745742 29 C 6.585735 8.991410 8.551399 12.879953 9.539375 30 C 5.874180 8.214107 7.955367 12.694245 9.079985 31 C 4.527779 6.848284 6.598241 11.451486 7.747382 32 H 6.812072 8.021269 7.118958 8.896010 7.198853 33 H 5.697765 7.609076 7.193418 11.234971 8.049740 34 H 2.453064 4.195368 3.175602 7.072130 3.772428 35 H 2.120050 4.267303 4.329116 9.790067 5.699090 36 H 3.489713 1.079779 2.208777 6.611391 2.940062 37 H 4.822887 2.753565 2.729222 4.584744 2.161136 38 H 6.859519 5.077130 4.648614 2.675365 3.403675 39 H 6.179927 5.875685 4.633381 2.675761 3.403979 40 H 3.778654 4.023018 2.686506 4.593610 2.150934 41 H 4.904141 7.143554 6.283620 9.740697 6.905720 42 H 7.650925 10.059218 9.629242 13.898613 10.611276 43 H 6.517771 8.773165 8.654880 13.585980 9.854572 44 H 3.356350 5.095701 4.951272 9.788022 6.059519 45 H 2.579441 3.930833 3.509006 8.030019 4.423358 46 H 2.771824 4.805844 4.202453 8.590602 5.102927 47 H 2.697431 4.501068 4.416726 9.468507 5.611705 48 H 3.440357 5.716488 5.412521 10.249759 6.538528 21 22 23 24 25 21 C 0.000000 22 C 1.385601 0.000000 23 C 2.407635 1.399689 0.000000 24 C 2.789237 2.426706 1.399142 0.000000 25 C 2.414395 2.789160 2.407571 1.386121 0.000000 26 C 8.005951 9.042543 8.998234 7.904949 6.702754 27 C 8.679048 9.581340 9.337907 8.132123 7.056929 28 C 10.062246 10.964645 10.698432 9.472504 8.421720 29 C 10.818416 11.820502 11.681162 10.510698 9.378416 30 C 10.293840 11.396468 11.419716 10.343354 9.121451 31 C 8.937342 10.064403 10.147828 9.122097 7.867792 32 H 7.957097 8.390727 8.114972 7.366101 6.877814 33 H 9.046877 10.005238 10.067597 9.182860 8.135411 34 H 5.091815 5.978468 5.818427 4.709347 3.526961 35 H 6.793380 8.061472 8.385730 7.534700 6.162451 36 H 2.942630 4.261975 5.272396 5.281497 4.281301 37 H 1.084398 2.133403 3.385692 3.873399 3.401978 38 H 2.146850 1.083862 2.157578 3.408481 3.872996 39 H 3.873211 3.408591 2.157019 1.083981 2.147638 40 H 3.395687 3.872711 3.390752 2.142445 1.083569 41 H 8.239234 9.026599 8.651229 7.392701 6.419346 42 H 11.896419 12.887360 12.720016 11.529907 10.419551 43 H 11.021426 12.176226 12.282831 11.252807 9.998165 44 H 6.996837 8.149188 8.469553 7.717641 6.493474 45 H 5.341676 6.429140 6.724705 6.024335 4.851579 46 H 6.461665 7.448820 7.319205 6.159540 4.928053 47 H 6.817031 7.974608 8.117504 7.145023 5.828652 48 H 7.844148 8.946294 8.938146 7.824758 6.542670 26 27 28 29 30 26 C 0.000000 27 C 1.393749 0.000000 28 C 2.405792 1.385308 0.000000 29 C 2.825208 2.428902 1.384949 0.000000 30 C 2.443018 2.785968 2.380735 1.390395 0.000000 31 C 1.394882 2.378963 2.720502 2.394065 1.384310 32 H 5.559902 5.492923 6.270450 7.037878 7.091310 33 H 3.049754 3.543410 3.918210 3.899777 3.446006 34 H 3.196774 3.609142 4.993484 5.876982 5.634939 35 H 2.758444 4.040145 4.998679 5.055728 4.099496 36 H 7.296783 8.316137 9.604963 10.031201 9.209418 37 H 8.304608 9.118413 10.487231 11.129022 10.480117 38 H 10.013864 10.597475 11.981659 12.807385 12.337631 39 H 8.132023 8.174764 9.462097 10.593094 10.567372 40 H 5.898338 6.137720 7.480780 8.486374 8.320427 41 H 2.146034 1.081634 2.145996 3.402901 3.867496 42 H 3.908187 3.404873 2.147690 1.083161 2.162227 43 H 3.410123 3.868862 3.377271 2.162207 1.083386 44 H 2.752628 3.992857 4.928409 4.987664 4.058994 45 H 3.461355 4.469144 5.690064 6.121638 5.430969 46 H 3.332387 3.678414 4.770653 5.476101 5.248269 47 H 4.010179 4.743002 5.666726 5.989931 5.425495 48 H 2.668753 3.205884 3.956666 4.270906 3.875577 31 32 33 34 35 31 C 0.000000 32 H 6.400011 0.000000 33 H 2.983921 4.162710 0.000000 34 H 4.434780 5.025108 4.939671 0.000000 35 H 2.823856 7.125637 4.718035 3.490951 0.000000 36 H 7.845942 8.835341 8.537904 5.235596 5.212377 37 H 9.101459 8.414850 9.218517 5.622289 6.806268 38 H 10.990929 9.137200 10.836970 6.999187 8.928242 39 H 9.422582 7.413985 9.463046 4.995973 8.072198 40 H 7.124780 6.524871 7.563205 2.752421 5.623863 41 H 3.367020 5.154805 4.126356 3.169549 4.522636 42 H 3.386795 7.796330 4.661777 6.930396 6.063013 43 H 2.135601 7.883877 3.961891 6.556511 4.572194 44 H 2.821634 5.161000 2.696262 3.633668 2.562682 45 H 4.113839 4.605330 3.796733 2.539840 3.070299 46 H 4.258928 7.389749 6.180094 2.647910 3.061401 47 H 4.432666 8.586430 6.758227 3.889096 2.512495 48 H 3.076735 7.833365 5.640754 3.742927 2.474020 36 37 38 39 40 36 H 0.000000 37 H 2.336601 0.000000 38 H 4.726899 2.457387 0.000000 39 H 6.291859 4.957340 4.303469 0.000000 40 H 4.747483 4.298099 4.956556 2.472113 0.000000 41 H 8.219290 8.790107 10.065045 7.332853 5.455434 42 H 11.095126 12.212092 13.878750 11.571537 9.507805 43 H 9.719428 11.124006 13.085622 11.529219 9.238663 44 H 5.985794 7.000199 8.945380 8.242344 6.075935 45 H 4.836351 5.447343 7.241146 6.598900 4.561287 46 H 5.816705 6.899150 8.475761 6.380793 4.040707 47 H 5.393038 7.007443 8.908431 7.556036 5.157840 48 H 6.714306 8.125850 9.936794 8.085797 5.700246 41 42 43 44 45 41 H 0.000000 42 H 4.287891 0.000000 43 H 4.950475 2.518494 0.000000 44 H 4.475668 5.984614 4.538791 0.000000 45 H 4.538505 7.176804 6.087521 1.771954 0.000000 46 H 3.518032 6.435975 6.082698 4.762075 4.411305 47 H 4.911881 6.909381 6.005917 4.906909 4.853011 48 H 3.563902 5.172137 4.573763 4.424127 4.756251 46 47 48 46 H 0.000000 47 H 1.775962 0.000000 48 H 1.774634 1.771163 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2319126 0.0729731 0.0655469 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.4771499362 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4346936912 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-13308.chk" B after Tr= -0.000018 0.000005 -0.000004 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 9.77D-15 for 3659. Iteration 1 A*A^-1 deviation from orthogonality is 2.64D-15 for 3656 3549. Iteration 1 A^-1*A deviation from unit magnitude is 9.55D-15 for 3659. Iteration 1 A^-1*A deviation from orthogonality is 2.54D-15 for 3661 3565. Error on total polarization charges = 0.01037 SCF Done: E(RwB97XD) = -1794.99735037 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 0.000000122 0.000001888 0.000001395 2 9 0.000000526 0.000001874 0.000001223 3 9 -0.000001216 -0.000000697 -0.000000863 4 8 -0.000000166 -0.000000147 -0.000000151 5 7 0.000001886 0.000000101 0.000000108 6 7 0.000002123 -0.000001522 -0.000000674 7 7 0.000002235 -0.000001357 -0.000000227 8 7 -0.000000137 0.000000788 -0.000000329 9 7 0.000000447 -0.000003432 -0.000001440 10 6 0.000002318 -0.000001369 0.000000085 11 6 0.000000891 -0.000000816 -0.000000580 12 6 0.000000824 0.000000457 0.000000401 13 6 -0.000000571 -0.000000291 0.000000130 14 6 -0.000000202 0.000001688 0.000000415 15 6 -0.000001745 0.000001066 0.000000511 16 6 -0.000000126 0.000001020 0.000000681 17 6 0.000000088 0.000001200 0.000000565 18 6 -0.000000015 0.000000133 0.000000610 19 6 -0.000000292 -0.000002147 -0.000002186 20 6 -0.000000045 -0.000000245 -0.000000129 21 6 0.000000382 -0.000000650 -0.000000289 22 6 0.000000232 -0.000000865 -0.000000224 23 6 -0.000000369 -0.000001751 -0.000000952 24 6 -0.000000466 -0.000001941 -0.000001764 25 6 -0.000000629 -0.000000744 -0.000000489 26 6 -0.000000635 0.000000538 -0.000000106 27 6 -0.000000957 0.000000107 -0.000000188 28 6 -0.000001563 0.000000368 -0.000000046 29 6 -0.000000789 0.000000509 0.000000344 30 6 -0.000000191 0.000001514 0.000000575 31 6 -0.000000039 0.000001060 0.000001036 32 1 0.000002406 -0.000002518 -0.000000904 33 1 0.000001833 -0.000000073 0.000000502 34 1 -0.000000827 -0.000000433 -0.000000168 35 1 -0.000000070 0.000001856 0.000001195 36 1 0.000000364 0.000001551 0.000000991 37 1 0.000001038 0.000000088 0.000000323 38 1 0.000000938 -0.000001090 -0.000000586 39 1 -0.000000973 -0.000002164 -0.000001591 40 1 -0.000000964 -0.000001067 -0.000000771 41 1 -0.000001076 -0.000000641 -0.000000670 42 1 -0.000001008 0.000000840 0.000000248 43 1 -0.000000056 0.000001949 0.000001190 44 1 0.000001296 0.000000924 0.000000923 45 1 0.000001217 0.000000140 0.000000445 46 1 -0.000002123 0.000000770 0.000000073 47 1 -0.000001970 0.000001991 0.000000732 48 1 -0.000001948 0.000001542 0.000000627 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003432 RMS 0.000001105 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000000824 RMS 0.000000180 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 43 42 45 44 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 DE= -8.14D-11 DEPred=-1.03D-11 R= 7.90D+00 Trust test= 7.90D+00 RLast= 5.01D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 -1 0 -1 -1 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 ITU= 0 0 -1 0 -1 -1 0 0 -1 -1 -1 -1 0 0 -1 0 -1 0 0 -1 ITU= 0 -1 0 -1 0 -1 0 1 -1 0 0 0 0 0 -1 0 0 -1 -1 0 ITU= -1 -1 0 -1 -1 0 0 -1 0 -1 0 0 0 -1 0 0 0 -1 0 0 ITU= 0 0 0 0 -1 0 1 -1 1 1 1 0 -1 0 0 Eigenvalues --- 0.00021 0.00221 0.00443 0.00657 0.00693 Eigenvalues --- 0.01022 0.01077 0.01363 0.01575 0.01714 Eigenvalues --- 0.01877 0.01906 0.01972 0.01987 0.02105 Eigenvalues --- 0.02120 0.02146 0.02158 0.02188 0.02205 Eigenvalues --- 0.02231 0.02242 0.02256 0.02288 0.02303 Eigenvalues --- 0.02404 0.02466 0.02524 0.02648 0.02916 Eigenvalues --- 0.03168 0.03394 0.04268 0.04450 0.05083 Eigenvalues --- 0.05107 0.05300 0.05411 0.05541 0.05678 Eigenvalues --- 0.05761 0.06266 0.06597 0.07023 0.07483 Eigenvalues --- 0.08236 0.08732 0.09103 0.09468 0.11013 Eigenvalues --- 0.12609 0.13993 0.14531 0.14913 0.15191 Eigenvalues --- 0.15401 0.15710 0.15839 0.15879 0.15961 Eigenvalues --- 0.15998 0.16013 0.16099 0.16614 0.18590 Eigenvalues --- 0.19152 0.19952 0.21260 0.21644 0.21947 Eigenvalues --- 0.22101 0.22643 0.22791 0.22893 0.23378 Eigenvalues --- 0.23486 0.24073 0.24244 0.24725 0.24960 Eigenvalues --- 0.25181 0.25511 0.25815 0.27559 0.28235 Eigenvalues --- 0.28973 0.29688 0.30629 0.31335 0.31714 Eigenvalues --- 0.32369 0.33166 0.33657 0.34428 0.34510 Eigenvalues --- 0.34593 0.34731 0.34901 0.35457 0.35466 Eigenvalues --- 0.35535 0.35571 0.35608 0.35630 0.35722 Eigenvalues --- 0.36022 0.36153 0.36378 0.36719 0.37181 Eigenvalues --- 0.37551 0.38939 0.39512 0.40501 0.41663 Eigenvalues --- 0.42704 0.43551 0.43698 0.44051 0.45385 Eigenvalues --- 0.45916 0.46122 0.46770 0.47200 0.48131 Eigenvalues --- 0.48457 0.48708 0.49043 0.50599 0.51386 Eigenvalues --- 0.53024 0.53293 0.55296 0.55601 0.59287 Eigenvalues --- 0.62313 0.64304 1.27238 En-DIIS/RFO-DIIS IScMMF= 0 using points: 95 94 93 92 91 RFO step: Lambda=-1.69607715D-11. DidBck=T Rises=F RFO-DIIS coefs: 0.12533 0.43910 0.42406 0.00598 0.00554 Iteration 1 RMS(Cart)= 0.00002777 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27539 0.00000 0.00000 0.00000 0.00000 3.27539 R2 3.24657 0.00000 0.00000 0.00000 0.00000 3.24657 R3 2.55986 0.00000 0.00000 0.00000 0.00000 2.55986 R4 2.54146 0.00000 0.00000 0.00000 0.00000 2.54146 R5 2.65406 0.00000 0.00000 0.00000 0.00000 2.65406 R6 1.84110 0.00000 0.00000 0.00000 0.00000 1.84110 R7 2.55558 0.00000 0.00000 0.00000 0.00000 2.55558 R8 2.54013 0.00000 0.00000 0.00000 0.00000 2.54013 R9 2.73568 0.00000 0.00000 -0.00001 -0.00001 2.73567 R10 2.49454 0.00000 0.00000 0.00000 0.00000 2.49454 R11 2.56897 0.00000 0.00000 0.00000 0.00000 2.56897 R12 2.49730 0.00000 0.00000 0.00000 0.00000 2.49730 R13 2.46222 0.00000 0.00000 0.00000 0.00000 2.46222 R14 2.60716 0.00000 0.00000 0.00000 0.00000 2.60716 R15 2.19181 0.00000 0.00000 0.00000 0.00000 2.19182 R16 2.04249 0.00000 0.00000 0.00000 0.00000 2.04248 R17 2.04181 0.00000 0.00000 0.00000 0.00000 2.04181 R18 2.93579 0.00000 0.00000 0.00000 0.00000 2.93579 R19 2.06050 0.00000 0.00000 0.00000 0.00000 2.06050 R20 2.06040 0.00000 0.00000 0.00000 0.00000 2.06040 R21 2.95523 0.00000 0.00000 0.00000 0.00000 2.95522 R22 2.88413 0.00000 0.00000 0.00000 0.00000 2.88413 R23 2.90171 0.00000 0.00000 0.00000 0.00000 2.90171 R24 2.84683 0.00000 0.00000 0.00000 0.00000 2.84684 R25 2.06379 0.00000 0.00000 0.00000 0.00000 2.06379 R26 2.06364 0.00000 0.00000 0.00000 0.00000 2.06364 R27 2.06424 0.00000 0.00000 0.00000 0.00000 2.06424 R28 2.06410 0.00000 0.00000 0.00000 0.00000 2.06410 R29 2.58135 0.00000 0.00000 0.00000 0.00000 2.58135 R30 2.04049 0.00000 0.00000 0.00000 0.00000 2.04049 R31 2.78674 0.00000 0.00000 0.00000 0.00000 2.78674 R32 2.71258 0.00000 0.00000 0.00000 0.00000 2.71258 R33 2.64609 0.00000 0.00000 0.00000 0.00000 2.64609 R34 2.64535 0.00000 0.00000 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-3.11603 D88 0.01590 0.00000 0.00000 0.00000 0.00000 0.01591 D89 3.13798 0.00000 0.00000 0.00001 0.00000 3.13798 D90 0.00040 0.00000 0.00000 0.00000 0.00000 0.00040 D91 0.00603 0.00000 0.00000 0.00000 0.00000 0.00603 D92 -3.13155 0.00000 0.00000 0.00000 0.00000 -3.13155 D93 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D94 0.00317 0.00000 0.00000 0.00000 0.00000 0.00317 D95 -0.00402 0.00000 0.00000 0.00000 0.00000 -0.00401 D96 3.14074 0.00000 0.00000 0.00000 0.00000 3.14074 D97 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00002 D98 -3.13507 0.00000 0.00000 0.00000 0.00000 -3.13507 D99 3.13841 0.00000 0.00000 0.00000 0.00000 3.13841 D100 0.00334 0.00000 0.00000 0.00001 0.00001 0.00335 D101 -3.10965 0.00000 0.00000 0.00000 0.00000 -3.10966 D102 0.02720 0.00000 0.00000 0.00000 0.00000 0.02720 D103 0.00176 0.00000 0.00000 0.00000 0.00000 0.00175 D104 3.13861 0.00000 0.00000 0.00000 0.00000 3.13861 D105 -0.02214 0.00000 0.00000 -0.00001 -0.00001 -0.02215 D106 3.10872 0.00000 0.00000 0.00000 0.00000 3.10872 D107 -3.13280 0.00000 0.00000 -0.00001 -0.00001 -3.13281 D108 -0.00194 0.00000 0.00000 0.00000 0.00000 -0.00193 D109 3.13917 0.00000 0.00000 0.00000 0.00000 3.13917 D110 -0.00043 0.00000 0.00000 0.00000 0.00000 -0.00043 D111 0.00235 0.00000 0.00000 0.00000 0.00000 0.00235 D112 -3.13725 0.00000 0.00000 0.00000 0.00000 -3.13725 D113 -3.14043 0.00000 0.00000 0.00000 0.00000 -3.14042 D114 0.00062 0.00000 0.00000 0.00000 0.00000 0.00062 D115 -0.00083 0.00000 0.00000 0.00000 0.00000 -0.00083 D116 3.14022 0.00000 0.00000 0.00000 0.00000 3.14022 D117 0.00069 0.00000 0.00000 0.00000 0.00000 0.00069 D118 3.14116 0.00000 0.00000 0.00000 0.00000 3.14116 D119 -3.14035 0.00000 0.00000 0.00000 0.00000 -3.14035 D120 0.00012 0.00000 0.00000 0.00000 0.00000 0.00012 D121 3.13176 0.00000 0.00000 0.00001 0.00001 3.13177 D122 0.00071 0.00000 0.00000 0.00000 0.00000 0.00071 D123 -0.00873 0.00000 0.00000 0.00001 0.00001 -0.00872 D124 -3.13978 0.00000 0.00000 0.00000 0.00000 -3.13978 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000103 0.000006 NO RMS Displacement 0.000028 0.000004 NO Predicted change in Energy=-3.143112D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992924 7.927658 6.677238 2 9 0 -2.007018 10.812333 2.835650 3 9 0 2.412051 9.469426 -0.000086 4 8 0 1.072967 8.393415 4.471211 5 7 0 1.117261 11.169692 5.084429 6 7 0 2.151793 10.906526 5.914702 7 7 0 2.699642 12.550872 4.462360 8 7 0 -0.511396 7.358195 6.486228 9 7 0 3.789828 4.281921 11.978569 10 6 0 3.071524 11.759317 5.503138 11 6 0 1.464050 12.145338 4.227299 12 6 0 -0.104875 10.396139 5.145322 13 6 0 -0.064491 9.169021 4.193439 14 6 0 -1.365215 8.319458 4.372165 15 6 0 -1.373792 7.104262 3.433531 16 6 0 -1.499399 7.859311 5.800361 17 6 0 -2.209281 7.235627 8.040529 18 6 0 -0.890960 7.007090 7.765326 19 6 0 2.997870 4.744268 11.268420 20 6 0 0.109679 6.428972 8.681392 21 6 0 -0.108396 6.398445 10.064217 22 6 0 0.832833 5.843614 10.916355 23 6 0 2.017524 5.316188 10.389612 24 6 0 2.251289 5.348940 9.010525 25 6 0 1.300600 5.902604 8.167332 26 6 0 0.062460 9.652383 2.751364 27 6 0 1.187987 9.325451 1.997152 28 6 0 1.313274 9.799668 0.701583 29 6 0 0.352960 10.600256 0.105815 30 6 0 -0.775582 10.932575 0.846864 31 6 0 -0.899257 10.457746 2.141297 32 1 0 4.042614 11.816628 5.974209 33 1 0 0.794559 12.524756 3.468842 34 1 0 0.904662 7.946523 5.320420 35 1 0 -2.219808 8.957061 4.135855 36 1 0 -2.757800 7.021986 8.945740 37 1 0 -1.011574 6.825560 10.485835 38 1 0 0.658252 5.825454 11.985909 39 1 0 3.170010 4.940455 8.605425 40 1 0 1.475414 5.924273 7.098178 41 1 0 1.961293 8.705428 2.430170 42 1 0 0.485472 10.953788 -0.909417 43 1 0 -1.558906 11.555850 0.432548 44 1 0 -0.946206 11.045171 4.900733 45 1 0 -0.210260 10.061428 6.177625 46 1 0 -0.494621 6.482339 3.614653 47 1 0 -2.270404 6.502913 3.599934 48 1 0 -1.365067 7.426683 2.389961 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.904199 0.000000 3 F 8.727971 5.419684 0.000000 4 O 4.649189 4.244118 4.789932 0.000000 5 N 5.471878 3.865984 5.515404 2.843538 0.000000 6 N 5.993600 5.175436 6.092430 3.092451 1.352356 7 N 7.660620 5.274594 5.430602 4.464369 2.190561 8 N 2.553185 5.243536 7.421329 2.764449 4.375508 9 N 9.348863 12.642890 13.126182 8.980319 10.105106 10 C 7.268951 5.814109 5.996998 4.048258 2.083776 11 C 6.607242 3.970126 5.092150 3.780127 1.344180 12 C 4.096461 3.020919 5.802494 2.419222 1.447656 13 C 4.035587 2.884004 4.879463 1.404469 2.488591 14 C 2.848914 2.997869 5.891243 2.441314 3.846276 15 C 3.717689 3.808967 5.631726 2.953867 5.045645 16 C 1.733264 4.215154 7.178934 2.944312 4.279963 17 C 1.718012 6.318584 9.539291 4.985344 5.939804 18 C 2.539613 6.326702 8.790598 4.078002 5.342977 19 C 8.191614 11.531779 12.233133 7.951326 9.113973 20 C 3.986081 7.607033 9.482264 4.744742 6.035543 21 C 4.704319 8.679825 10.820064 6.054523 7.004664 22 C 6.078632 9.902056 11.610734 6.935346 7.903124 23 C 6.760627 10.171867 11.196020 6.737134 7.951034 24 C 6.292518 9.279597 9.909358 5.591301 7.112060 25 C 4.975497 7.966970 8.981329 4.462877 6.105745 26 C 5.265220 2.373885 3.622780 2.358813 2.976243 27 C 6.429390 3.622424 2.346918 2.646297 3.596875 28 C 7.599752 4.074810 1.344883 4.030558 4.596165 29 C 7.843553 3.614758 2.351563 4.944213 5.069025 30 C 6.923828 2.342255 3.608204 4.795869 4.647154 31 C 5.599960 1.354619 4.065349 3.685055 3.638027 32 H 8.069519 6.888919 6.622710 4.774535 3.125368 33 H 6.765512 3.343973 4.897426 4.260309 2.133180 34 H 4.127044 4.781719 5.735787 0.974267 3.238782 35 H 2.848860 2.275489 6.230783 3.357459 4.114797 36 H 2.453900 7.229357 10.618151 6.047892 6.865077 37 H 4.432356 8.683928 11.343094 6.555851 7.251110 38 H 6.777340 10.756388 12.649840 7.952176 8.740824 39 H 7.114987 9.724756 9.754020 5.780332 7.444097 40 H 4.914956 7.361359 7.989415 3.627614 5.630087 41 H 6.571665 4.511203 2.587087 2.247738 3.718881 42 H 8.877727 4.500893 2.596521 5.987639 6.030917 43 H 7.363175 2.555097 4.506533 5.765288 5.380612 44 H 4.130849 2.333260 6.146453 3.360559 2.075366 45 H 3.542007 3.867944 6.737291 2.709388 2.045883 46 H 4.208313 4.652208 5.517044 2.615959 5.170076 47 H 3.467238 4.384587 6.609518 3.938433 5.954731 48 H 4.613203 3.474676 4.914443 3.348161 5.237578 6 7 8 9 10 6 N 0.000000 7 N 2.261263 0.000000 8 N 4.473239 6.432006 0.000000 9 N 9.129021 11.227531 7.624290 0.000000 10 C 1.320053 1.359440 5.759657 9.917591 0.000000 11 C 2.203401 1.321513 5.649945 11.283827 2.088241 12 C 2.438235 3.602031 3.345503 9.962210 3.475025 13 C 3.300543 4.376033 2.955621 9.967335 4.273117 14 C 4.630517 5.868224 2.474327 10.036611 5.726812 15 C 5.748319 6.878729 3.182321 10.375271 6.761187 16 C 4.757079 6.436842 1.302951 8.885038 6.015956 17 C 6.083881 8.071719 2.305144 7.760273 7.401960 18 C 5.280981 7.384817 1.379650 6.862051 6.588052 19 C 8.206800 10.361200 6.482046 1.159859 9.080463 20 C 5.645644 7.873106 2.463317 5.387458 6.876510 21 C 6.530676 8.781699 3.726330 4.831208 7.723618 22 C 7.238043 9.493489 4.871030 3.508704 8.325274 23 C 7.162034 9.377540 5.079531 2.595295 8.154903 24 C 6.362451 8.529634 4.247542 3.509261 7.353059 25 C 5.553207 7.738450 2.868482 4.832018 6.673469 26 C 3.993106 4.275918 4.420613 11.308246 4.589760 27 C 4.333119 4.331938 5.187466 11.481962 4.665121 28 C 5.394892 4.861541 6.538527 12.796455 5.476003 29 C 6.088741 5.318957 7.208866 13.881488 6.153464 30 C 5.852622 5.269523 6.681946 13.747327 6.096279 31 C 4.873284 4.766611 5.351269 12.525983 5.363130 32 H 2.099292 2.151366 6.393652 9.637845 1.080836 33 H 3.231560 2.148743 6.124009 12.220123 3.147829 34 H 3.266516 5.015800 1.926255 8.129233 4.389314 35 H 5.106428 6.101071 3.316519 10.930728 6.141685 36 H 6.955642 8.969557 3.347920 7.718643 8.262858 37 H 6.896118 9.101350 4.065801 5.634875 8.114241 38 H 8.056521 10.295743 5.827853 3.491320 9.113777 39 H 6.623500 8.677827 4.887659 3.492269 7.492046 40 H 5.165360 7.235888 2.525476 5.645533 6.256153 41 H 4.125904 4.411620 4.937695 10.680959 4.472358 42 H 7.024774 6.025712 8.283574 14.883976 6.961135 43 H 6.651686 5.946821 7.440741 14.657066 6.869728 44 H 3.262661 3.968817 4.036910 10.875078 4.124930 45 H 2.522422 4.196068 2.737405 9.113416 3.756044 46 H 5.645102 6.910067 3.002225 9.651603 6.643062 47 H 6.656259 7.875464 3.486590 10.576424 7.732280 48 H 6.074653 6.861050 4.184835 11.331543 6.938799 11 12 13 14 15 11 C 0.000000 12 C 2.522695 0.000000 13 C 3.346049 1.553554 0.000000 14 C 4.760576 2.549280 1.563836 0.000000 15 C 5.839166 3.921330 2.560266 1.535516 0.000000 16 C 5.443030 2.968041 2.521210 1.506480 2.487521 17 C 7.220758 4.774891 4.810222 3.917146 4.683987 18 C 6.668230 4.355227 4.256215 3.668892 4.359703 19 C 10.329851 8.891738 8.888861 8.909368 9.277203 20 C 7.372252 5.318668 5.261171 4.931398 5.495156 21 C 8.340802 6.338541 6.491846 6.137536 6.787150 22 C 9.211603 7.410101 7.553881 7.334006 7.902600 23 C 9.215081 7.603489 7.587599 7.528095 7.942625 24 C 8.348055 6.779787 6.569640 6.589193 6.879334 25 C 7.383922 5.594619 5.322103 5.229823 5.568234 26 C 3.218332 2.512411 1.526216 2.538098 3.003513 27 C 3.605763 3.567750 2.533150 3.629263 3.682333 28 C 4.237402 4.702525 3.806444 4.778964 4.684984 29 C 4.539651 5.064376 4.351020 5.133801 5.126143 30 C 4.232504 4.383418 3.849069 4.427617 4.658828 31 C 3.575555 3.107894 2.562993 3.125086 3.625039 32 H 3.131890 4.461671 5.200891 6.636366 7.615700 33 H 1.080478 2.854922 3.538921 4.813018 5.838215 34 H 4.374686 2.655267 1.924538 2.488094 3.075891 35 H 4.872811 2.750075 2.166480 1.092112 2.154499 36 H 8.144718 5.732896 5.869245 4.953818 5.683898 37 H 8.578929 6.487851 6.781078 6.303472 7.067098 38 H 10.039237 8.262394 8.510252 8.263388 8.883002 39 H 8.601664 7.243043 6.914361 7.064447 7.216417 40 H 6.851549 5.129185 4.619221 4.608387 4.789571 41 H 3.912787 3.807834 2.725406 3.871172 3.833178 42 H 5.363138 6.108956 5.433874 6.185454 6.094006 43 H 4.887320 5.066495 4.698354 5.102188 5.371852 44 H 2.733718 1.090369 2.190347 2.807928 4.226852 45 H 3.309043 1.090315 2.180512 2.761895 4.198653 46 H 6.023395 4.220507 2.781775 2.169508 1.092032 47 H 6.795343 4.715394 3.510902 2.171530 1.092348 48 H 5.800467 4.242377 2.824849 2.173978 1.092277 16 17 18 19 20 16 C 0.000000 17 C 2.431310 0.000000 18 C 2.226559 1.365993 0.000000 19 C 7.734895 6.613665 5.702196 0.000000 20 C 3.596574 2.537513 1.474678 4.227599 0.000000 21 C 4.716937 3.034782 2.503549 3.719583 1.400249 22 C 5.972917 4.411636 3.775464 2.453547 2.420879 23 C 6.316443 5.202722 4.266768 1.435436 2.792163 24 C 5.538482 4.939348 3.764799 2.453793 2.421010 25 C 4.155870 3.756633 2.486852 3.720110 1.399861 26 C 3.866638 6.243139 5.748599 10.258970 6.749654 27 C 4.882213 7.240939 6.555047 10.498539 7.364197 28 C 6.137887 8.534802 7.909084 11.834399 8.745718 29 C 6.585732 8.991413 8.551391 12.879904 9.539356 30 C 5.874179 8.214118 7.955366 12.694208 9.079975 31 C 4.527778 6.848296 6.598241 11.451454 7.747374 32 H 6.812084 8.021311 7.118982 8.895979 7.198865 33 H 5.697771 7.609091 7.193426 11.234945 8.049740 34 H 2.453051 4.195355 3.175587 7.072104 3.772411 35 H 2.120052 4.267309 4.329120 9.790060 5.699091 36 H 3.489713 1.079779 2.208776 6.611398 2.940065 37 H 4.822892 2.753575 2.729226 4.584742 2.161136 38 H 6.859522 5.077140 4.648618 2.675363 3.403675 39 H 6.179926 5.875686 4.633382 2.675756 3.403980 40 H 3.778653 4.023015 2.686504 4.593605 2.150934 41 H 4.904130 7.143538 6.283596 9.740634 6.905686 42 H 7.650922 10.059222 9.629234 13.898561 10.611257 43 H 6.517772 8.773180 8.654883 13.585948 9.854566 44 H 3.356345 5.095714 4.951266 9.787980 6.059502 45 H 2.579443 3.930858 3.509006 8.029974 4.423341 46 H 2.771814 4.805818 4.202444 8.590608 5.102928 47 H 2.697433 4.501055 4.416735 9.468539 5.611727 48 H 3.440354 5.716478 5.412520 10.249761 6.538532 21 22 23 24 25 21 C 0.000000 22 C 1.385601 0.000000 23 C 2.407633 1.399688 0.000000 24 C 2.789237 2.426706 1.399142 0.000000 25 C 2.414395 2.789159 2.407569 1.386120 0.000000 26 C 8.005943 9.042526 8.998205 7.904915 6.702727 27 C 8.679027 9.581310 9.337864 8.132075 7.056889 28 C 10.062226 10.964614 10.698386 9.472454 8.421680 29 C 10.818403 11.820478 11.681123 10.510654 9.378381 30 C 10.293836 11.396454 11.419688 10.343321 9.121425 31 C 8.937340 10.064392 10.147804 9.122068 7.867769 32 H 7.957120 8.390733 8.114955 7.366074 6.877799 33 H 9.046877 10.005227 10.067579 9.182845 8.135403 34 H 5.091801 5.978450 5.818404 4.709322 3.526936 35 H 6.793383 8.061473 8.385726 7.534696 6.162450 36 H 2.942641 4.261987 5.272403 5.281501 4.281302 37 H 1.084398 2.133402 3.385690 3.873399 3.401978 38 H 2.146851 1.083862 2.157577 3.408481 3.872995 39 H 3.873211 3.408590 2.157017 1.083981 2.147638 40 H 3.395686 3.872711 3.390750 2.142443 1.083569 41 H 8.239203 9.026558 8.651175 7.392644 6.419297 42 H 11.896406 12.887336 12.719975 11.529861 10.419514 43 H 11.021427 12.176217 12.282807 11.252778 9.998142 44 H 6.996825 8.149165 8.469518 7.717604 6.493443 45 H 5.341668 6.429118 6.724668 6.024291 4.851541 46 H 6.461663 7.448823 7.319211 6.159550 4.928063 47 H 6.817049 7.974633 8.117535 7.145058 5.828685 48 H 7.844151 8.946299 8.938149 7.824763 6.542676 26 27 28 29 30 26 C 0.000000 27 C 1.393747 0.000000 28 C 2.405791 1.385308 0.000000 29 C 2.825205 2.428900 1.384949 0.000000 30 C 2.443016 2.785968 2.380736 1.390395 0.000000 31 C 1.394880 2.378962 2.720503 2.394064 1.384310 32 H 5.559884 5.492890 6.270408 7.037837 7.091278 33 H 3.049798 3.543474 3.918277 3.899828 3.446034 34 H 3.196766 3.609131 4.993473 5.876971 5.634930 35 H 2.758449 4.040153 4.998689 5.055735 4.099501 36 H 7.296790 8.316132 9.604962 10.031207 9.209434 37 H 8.304608 9.118403 10.487223 11.129021 10.480125 38 H 10.013850 10.597447 11.981631 12.807365 12.337621 39 H 8.131983 8.174709 9.462037 10.593040 10.567330 40 H 5.898308 6.137678 7.480736 8.486334 8.320396 41 H 2.146032 1.081634 2.145997 3.402901 3.867496 42 H 3.908185 3.404872 2.147689 1.083162 2.162228 43 H 3.410121 3.868861 3.377273 2.162208 1.083386 44 H 2.752644 3.992868 4.928426 4.987687 4.059019 45 H 3.461352 4.469128 5.690054 6.121636 5.430975 46 H 3.332385 3.678419 4.770654 5.476092 5.248256 47 H 4.010173 4.743005 5.666726 5.989919 5.425476 48 H 2.668743 3.205886 3.956664 4.270891 3.875554 31 32 33 34 35 31 C 0.000000 32 H 6.399989 0.000000 33 H 2.983944 4.162711 0.000000 34 H 4.434771 5.025127 4.939705 0.000000 35 H 2.823858 7.125629 4.718026 3.490945 0.000000 36 H 7.845959 8.835396 8.537924 5.235584 5.212383 37 H 9.101467 8.414888 9.218522 5.622279 6.806274 38 H 10.990922 9.137211 10.836959 6.999171 8.928244 39 H 9.422546 7.413939 9.463026 4.995948 8.072194 40 H 7.124753 6.524850 7.563201 2.752394 5.623862 41 H 3.367018 5.154772 4.126423 3.169536 4.522641 42 H 3.386796 7.796285 4.661826 6.930385 6.063022 43 H 2.135601 7.883846 3.961901 6.556501 4.572196 44 H 2.821659 5.160990 2.696247 3.633658 2.562675 45 H 4.113846 4.605327 3.796729 2.539818 3.070299 46 H 4.258916 7.389767 6.180134 2.647919 3.061400 47 H 4.432648 8.586439 6.758238 3.889104 2.512491 48 H 3.076712 7.833356 5.640773 3.742926 2.474023 36 37 38 39 40 36 H 0.000000 37 H 2.336618 0.000000 38 H 4.726916 2.457388 0.000000 39 H 6.291861 4.957339 4.303467 0.000000 40 H 4.747480 4.298099 4.956555 2.472114 0.000000 41 H 8.219274 8.790085 10.065005 7.332789 5.455383 42 H 11.095134 12.212092 13.878729 11.571479 9.507764 43 H 9.719450 11.124019 13.085618 11.529181 9.238635 44 H 5.985814 7.000197 8.945360 8.242301 6.075903 45 H 4.836386 5.447350 7.241130 6.598848 4.561246 46 H 5.816673 6.899144 8.475763 6.380810 4.040721 47 H 5.393017 7.007453 8.908455 7.556078 5.157877 48 H 6.714292 8.125853 9.936799 8.085804 5.700252 41 42 43 44 45 41 H 0.000000 42 H 4.287891 0.000000 43 H 4.950474 2.518497 0.000000 44 H 4.475670 5.984638 4.538818 0.000000 45 H 4.538479 7.176803 6.087532 1.771954 0.000000 46 H 3.518045 6.435965 6.082681 4.762076 4.411300 47 H 4.911891 6.909369 6.005891 4.906902 4.853011 48 H 3.563912 5.172124 4.573736 4.424124 4.756244 46 47 48 46 H 0.000000 47 H 1.775963 0.000000 48 H 1.774635 1.771163 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2319107 0.0729736 0.0655471 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.4779535577 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4354973284 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-13308.chk" B after Tr= 0.000043 -0.000013 0.000009 Rot= 1.000000 0.000000 0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 8.77D-15 for 3647. Iteration 1 A*A^-1 deviation from orthogonality is 2.77D-15 for 3634 726. Iteration 1 A^-1*A deviation from unit magnitude is 8.77D-15 for 3647. Iteration 1 A^-1*A deviation from orthogonality is 2.40D-15 for 3664 3567. Error on total polarization charges = 0.01037 SCF Done: E(RwB97XD) = -1794.99735037 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 0.000000996 0.000002026 0.000001219 2 9 0.000001033 0.000002465 0.000001170 3 9 -0.000001060 -0.000000640 -0.000001053 4 8 0.000000354 -0.000000158 0.000000284 5 7 0.000001644 0.000001952 -0.000000446 6 7 0.000001938 -0.000000467 -0.000001193 7 7 0.000001317 -0.000001644 0.000000588 8 7 -0.000000949 -0.000000222 0.000001332 9 7 -0.000001311 -0.000002714 -0.000002543 10 6 0.000004311 -0.000002003 -0.000000403 11 6 0.000001226 -0.000002427 0.000000001 12 6 -0.000001172 -0.000000919 0.000000769 13 6 0.000000019 0.000001027 -0.000001717 14 6 -0.000000103 0.000001452 0.000001775 15 6 -0.000001459 0.000001905 0.000000690 16 6 -0.000001346 0.000000841 0.000000551 17 6 0.000000146 0.000000607 0.000000557 18 6 0.000000733 0.000001172 0.000000028 19 6 0.000002479 -0.000003282 -0.000000322 20 6 -0.000000421 -0.000000442 -0.000000565 21 6 0.000000095 0.000000493 -0.000000334 22 6 0.000000355 -0.000001450 -0.000000857 23 6 -0.000000879 -0.000001721 -0.000000805 24 6 -0.000000092 -0.000001572 -0.000001284 25 6 -0.000001214 -0.000001062 -0.000001543 26 6 -0.000000829 0.000000761 0.000000697 27 6 0.000000133 -0.000000110 -0.000001005 28 6 -0.000002446 0.000000331 0.000000701 29 6 -0.000000222 0.000001083 -0.000000163 30 6 -0.000000184 0.000001303 0.000000762 31 6 -0.000001399 0.000001303 0.000000033 32 1 0.000002694 -0.000001942 -0.000000829 33 1 0.000002162 -0.000000408 0.000000941 34 1 -0.000000185 -0.000001319 0.000000825 35 1 -0.000000261 0.000001645 0.000001265 36 1 0.000000427 0.000001675 0.000001267 37 1 0.000000841 0.000000073 0.000000279 38 1 0.000000715 -0.000001030 -0.000000336 39 1 -0.000001068 -0.000002345 -0.000001837 40 1 -0.000000870 -0.000000774 -0.000000806 41 1 -0.000001033 -0.000000500 -0.000000918 42 1 -0.000001311 0.000000784 0.000000554 43 1 -0.000000014 0.000001854 0.000001004 44 1 0.000001263 0.000000310 0.000000414 45 1 0.000001386 0.000000810 0.000000479 46 1 -0.000002062 0.000000562 -0.000000125 47 1 -0.000002331 0.000001515 0.000000641 48 1 -0.000002045 0.000001201 0.000000254 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004311 RMS 0.000001274 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000002115 RMS 0.000000486 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 43 42 45 44 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 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= 1.00D-10 DEPred=-3.14D-11 R=-3.18D+00 Trust test=-3.18D+00 RLast= 1.42D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 -1 0 -1 -1 -1 -1 0 -1 -1 0 -1 -1 0 0 ITU= -1 0 0 -1 0 -1 -1 0 0 -1 -1 -1 -1 0 0 -1 0 -1 0 0 ITU= -1 0 -1 0 -1 0 -1 0 1 -1 0 0 0 0 0 -1 0 0 -1 -1 ITU= 0 -1 -1 0 -1 -1 0 0 -1 0 -1 0 0 0 -1 0 0 0 -1 0 ITU= 0 0 0 0 0 -1 0 1 -1 1 1 1 0 -1 0 0 Eigenvalues --- 0.00200 0.00352 0.00384 0.00488 0.00605 Eigenvalues --- 0.00724 0.00972 0.00990 0.01359 0.01568 Eigenvalues --- 0.01788 0.01854 0.01930 0.02002 0.02101 Eigenvalues --- 0.02135 0.02139 0.02154 0.02188 0.02198 Eigenvalues --- 0.02229 0.02248 0.02255 0.02275 0.02294 Eigenvalues --- 0.02368 0.02432 0.02570 0.02605 0.02697 Eigenvalues --- 0.03023 0.03368 0.03593 0.04556 0.04811 Eigenvalues --- 0.05006 0.05102 0.05438 0.05461 0.05556 Eigenvalues --- 0.05790 0.06087 0.06503 0.06677 0.06942 Eigenvalues --- 0.07435 0.08556 0.08740 0.09289 0.11404 Eigenvalues --- 0.12560 0.13699 0.14541 0.14969 0.15156 Eigenvalues --- 0.15348 0.15707 0.15856 0.15873 0.15950 Eigenvalues --- 0.15994 0.16011 0.16154 0.16526 0.17378 Eigenvalues --- 0.19213 0.20296 0.20688 0.21126 0.21954 Eigenvalues --- 0.21992 0.22162 0.22630 0.22656 0.22886 Eigenvalues --- 0.23285 0.23582 0.24473 0.24580 0.24928 Eigenvalues --- 0.24955 0.25276 0.26162 0.26985 0.28631 Eigenvalues --- 0.29007 0.30048 0.30482 0.30852 0.31459 Eigenvalues --- 0.32177 0.32441 0.34109 0.34271 0.34517 Eigenvalues --- 0.34638 0.34757 0.34848 0.35398 0.35481 Eigenvalues --- 0.35538 0.35573 0.35624 0.35687 0.35711 Eigenvalues --- 0.36016 0.36145 0.36446 0.36947 0.37299 Eigenvalues --- 0.37609 0.38632 0.39285 0.40875 0.41777 Eigenvalues --- 0.43141 0.43417 0.43608 0.44420 0.45471 Eigenvalues --- 0.45564 0.46629 0.46817 0.47755 0.47977 Eigenvalues --- 0.48439 0.48670 0.49638 0.50576 0.52000 Eigenvalues --- 0.52210 0.53229 0.53678 0.55969 0.59298 Eigenvalues --- 0.61221 0.65381 1.27888 En-DIIS/RFO-DIIS IScMMF= 0 using points: 96 95 94 93 92 RFO step: Lambda=-1.15597847D-10. DidBck=T Rises=F RFO-DIIS coefs: 0.02371 0.09520 0.31418 0.55969 0.00723 Iteration 1 RMS(Cart)= 0.00002331 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27539 0.00000 0.00000 0.00000 0.00000 3.27539 R2 3.24657 0.00000 0.00000 0.00000 0.00000 3.24657 R3 2.55986 0.00000 0.00000 0.00000 0.00000 2.55986 R4 2.54146 0.00000 0.00000 0.00000 0.00000 2.54146 R5 2.65406 0.00000 0.00000 0.00000 0.00000 2.65406 R6 1.84110 0.00000 0.00000 0.00000 0.00000 1.84110 R7 2.55558 0.00000 0.00000 0.00000 0.00000 2.55558 R8 2.54013 0.00000 0.00000 0.00000 0.00000 2.54013 R9 2.73567 0.00000 0.00001 0.00000 0.00001 2.73568 R10 2.49454 0.00000 0.00000 0.00000 0.00000 2.49454 R11 2.56897 0.00000 0.00000 0.00000 0.00000 2.56897 R12 2.49730 0.00000 0.00000 0.00000 0.00000 2.49730 R13 2.46222 0.00000 0.00000 0.00000 0.00000 2.46222 R14 2.60716 0.00000 0.00000 0.00000 0.00000 2.60716 R15 2.19182 0.00000 0.00000 0.00000 0.00000 2.19181 R16 2.04248 0.00000 0.00000 0.00000 0.00000 2.04249 R17 2.04181 0.00000 0.00000 0.00000 0.00000 2.04181 R18 2.93579 0.00000 0.00000 0.00000 0.00000 2.93579 R19 2.06050 0.00000 0.00000 0.00000 0.00000 2.06050 R20 2.06040 0.00000 0.00000 0.00000 0.00000 2.06040 R21 2.95522 0.00000 0.00000 0.00000 0.00000 2.95522 R22 2.88413 0.00000 0.00000 0.00000 0.00000 2.88413 R23 2.90171 0.00000 0.00000 0.00000 0.00000 2.90171 R24 2.84684 0.00000 0.00000 0.00000 0.00000 2.84683 R25 2.06379 0.00000 0.00000 0.00000 0.00000 2.06379 R26 2.06364 0.00000 0.00000 0.00000 0.00000 2.06364 R27 2.06424 0.00000 0.00000 0.00000 0.00000 2.06424 R28 2.06410 0.00000 0.00000 0.00000 0.00000 2.06410 R29 2.58135 0.00000 0.00000 0.00000 0.00000 2.58135 R30 2.04049 0.00000 0.00000 0.00000 0.00000 2.04049 R31 2.78674 0.00000 0.00000 0.00000 0.00000 2.78674 R32 2.71258 0.00000 0.00000 0.00000 0.00000 2.71258 R33 2.64609 0.00000 0.00000 0.00000 0.00000 2.64609 R34 2.64535 0.00000 0.00000 0.00000 0.00000 2.64535 R35 2.61841 0.00000 0.00000 0.00000 0.00000 2.61841 R36 2.04922 0.00000 0.00000 0.00000 0.00000 2.04922 R37 2.64503 0.00000 0.00000 0.00000 0.00000 2.64503 R38 2.04820 0.00000 0.00000 0.00000 0.00000 2.04820 R39 2.64400 0.00000 0.00000 0.00000 0.00000 2.64400 R40 2.61939 0.00000 0.00000 0.00000 0.00000 2.61939 R41 2.04843 0.00000 0.00000 0.00000 0.00000 2.04843 R42 2.04765 0.00000 0.00000 0.00000 0.00000 2.04765 R43 2.63380 0.00000 0.00000 0.00000 0.00000 2.63380 R44 2.63594 0.00000 0.00000 0.00000 0.00000 2.63595 R45 2.61785 0.00000 0.00000 0.00000 0.00000 2.61785 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61717 0.00000 0.00000 0.00000 0.00000 2.61717 R48 2.62747 0.00000 0.00000 0.00000 0.00000 2.62746 R49 2.04688 0.00000 0.00000 0.00000 0.00000 2.04688 R50 2.61597 0.00000 0.00000 0.00000 0.00000 2.61597 R51 2.04730 0.00000 0.00000 0.00000 0.00000 2.04730 A1 1.56332 0.00000 0.00000 0.00000 0.00000 1.56332 A2 1.86063 0.00000 0.00000 0.00000 0.00000 1.86063 A3 1.91280 0.00000 0.00000 0.00000 0.00000 1.91280 A4 2.11298 0.00000 0.00000 0.00000 0.00000 2.11298 A5 2.25553 0.00000 0.00000 0.00000 0.00000 2.25553 A6 1.78837 0.00000 0.00000 0.00000 0.00000 1.78838 A7 1.78571 0.00000 0.00000 0.00000 0.00000 1.78572 A8 1.95767 0.00000 0.00000 0.00000 0.00000 1.95767 A9 2.00894 0.00000 0.00000 0.00000 0.00000 2.00893 A10 2.12276 0.00000 0.00000 0.00000 0.00000 2.12277 A11 2.15146 0.00000 0.00000 0.00000 0.00000 2.15146 A12 1.92894 0.00000 0.00000 0.00000 0.00000 1.92894 A13 2.14437 0.00000 0.00000 0.00000 0.00000 2.14437 A14 2.20985 0.00000 0.00000 0.00000 0.00000 2.20985 A15 1.95449 0.00000 0.00000 0.00000 0.00000 1.95449 A16 1.90064 0.00000 0.00000 0.00000 0.00000 1.90065 A17 1.86028 0.00000 0.00000 0.00000 0.00000 1.86028 A18 1.93134 0.00000 0.00000 0.00000 0.00000 1.93134 A19 1.91787 0.00000 0.00001 0.00000 0.00001 1.91787 A20 1.89709 0.00000 0.00000 0.00000 0.00000 1.89709 A21 1.91354 0.00000 0.00000 0.00000 0.00000 1.91354 A22 1.92945 0.00000 0.00000 0.00000 0.00000 1.92945 A23 1.86963 0.00000 0.00001 0.00000 0.00001 1.86964 A24 1.91501 0.00000 0.00000 0.00000 0.00000 1.91501 A25 1.90809 0.00000 0.00000 0.00000 0.00000 1.90809 A26 1.92754 0.00000 0.00000 0.00000 0.00000 1.92754 A27 1.94412 0.00000 0.00000 0.00000 0.00000 1.94412 A28 1.92663 0.00000 0.00000 0.00000 0.00000 1.92663 A29 1.88490 0.00000 0.00000 0.00000 0.00000 1.88490 A30 1.91484 0.00000 0.00000 0.00000 0.00000 1.91484 A31 1.90223 0.00000 0.00000 0.00000 0.00000 1.90222 A32 1.88995 0.00000 0.00000 0.00000 0.00000 1.88995 A33 1.92285 0.00000 0.00000 0.00000 0.00000 1.92285 A34 1.92531 0.00000 0.00000 0.00000 0.00000 1.92531 A35 1.92877 0.00000 0.00000 0.00000 0.00000 1.92877 A36 1.89867 0.00000 0.00000 0.00000 0.00000 1.89867 A37 1.89667 0.00000 0.00000 0.00000 0.00000 1.89667 A38 1.89083 0.00000 0.00000 0.00000 0.00000 1.89083 A39 1.98477 0.00000 0.00000 0.00000 0.00000 1.98477 A40 2.14638 0.00000 0.00000 0.00000 0.00000 2.14638 A41 2.15193 0.00000 0.00000 0.00000 0.00000 2.15193 A42 1.92595 0.00000 0.00000 0.00000 0.00000 1.92595 A43 2.10973 0.00000 0.00000 0.00000 0.00000 2.10973 A44 2.24728 0.00000 0.00000 0.00000 0.00000 2.24728 A45 1.99295 0.00000 0.00000 0.00000 0.00000 1.99295 A46 2.08175 0.00000 0.00000 0.00000 0.00000 2.08175 A47 2.20844 0.00000 0.00000 0.00000 0.00000 2.20844 A48 2.11336 0.00000 0.00000 0.00000 0.00000 2.11336 A49 2.09043 0.00000 0.00000 0.00000 0.00000 2.09043 A50 2.07939 0.00000 0.00000 0.00000 0.00000 2.07939 A51 2.10631 0.00000 0.00000 0.00000 0.00000 2.10631 A52 2.10029 0.00000 0.00000 0.00000 0.00000 2.10029 A53 2.07645 0.00000 0.00000 0.00000 0.00000 2.07645 A54 2.08794 0.00000 0.00000 0.00000 0.00000 2.08794 A55 2.09922 0.00000 0.00000 0.00000 0.00000 2.09922 A56 2.09599 0.00000 0.00000 0.00000 0.00000 2.09599 A57 2.09185 0.00000 0.00000 0.00000 0.00000 2.09185 A58 2.09286 0.00000 0.00000 0.00000 0.00000 2.09286 A59 2.09847 0.00000 0.00000 0.00000 0.00000 2.09847 A60 2.08788 0.00000 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Item Value Threshold Converged? Maximum Force 0.000002 0.000002 NO RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000116 0.000006 NO RMS Displacement 0.000023 0.000004 NO Predicted change in Energy=-1.566199D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992909 7.927671 6.677237 2 9 0 -2.007019 10.812348 2.835661 3 9 0 2.412025 9.469446 -0.000117 4 8 0 1.072982 8.393428 4.471205 5 7 0 1.117257 11.169690 5.084439 6 7 0 2.151772 10.906535 5.914738 7 7 0 2.699662 12.550844 4.462374 8 7 0 -0.511388 7.358184 6.486225 9 7 0 3.789810 4.281918 11.978597 10 6 0 3.071520 11.759310 5.503177 11 6 0 1.464074 12.145309 4.227292 12 6 0 -0.104884 10.396137 5.145313 13 6 0 -0.064485 9.169021 4.193429 14 6 0 -1.365202 8.319447 4.372159 15 6 0 -1.373772 7.104247 3.433528 16 6 0 -1.499388 7.859304 5.800356 17 6 0 -2.209269 7.235641 8.040530 18 6 0 -0.890951 7.007093 7.765325 19 6 0 2.997864 4.744265 11.268437 20 6 0 0.109684 6.428972 8.681392 21 6 0 -0.108391 6.398460 10.064219 22 6 0 0.832833 5.843624 10.916360 23 6 0 2.017519 5.316184 10.389622 24 6 0 2.251284 5.348925 9.010534 25 6 0 1.300598 5.902589 8.167336 26 6 0 0.062454 9.652387 2.751354 27 6 0 1.187976 9.325459 1.997130 28 6 0 1.313251 9.799684 0.701562 29 6 0 0.352934 10.600276 0.105805 30 6 0 -0.775602 10.932590 0.846865 31 6 0 -0.899268 10.457754 2.141296 32 1 0 4.042598 11.816632 5.974270 33 1 0 0.794604 12.524713 3.468811 34 1 0 0.904678 7.946524 5.320410 35 1 0 -2.219800 8.957042 4.135847 36 1 0 -2.757787 7.022016 8.945745 37 1 0 -1.011565 6.825586 10.485833 38 1 0 0.658250 5.825476 11.985915 39 1 0 3.170001 4.940428 8.605435 40 1 0 1.475414 5.924251 7.098182 41 1 0 1.961286 8.705434 2.430135 42 1 0 0.485436 10.953814 -0.909425 43 1 0 -1.558928 11.555868 0.432557 44 1 0 -0.946210 11.045167 4.900708 45 1 0 -0.210282 10.061432 6.177616 46 1 0 -0.494596 6.482330 3.614648 47 1 0 -2.270378 6.502890 3.599936 48 1 0 -1.365054 7.426662 2.389956 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.904187 0.000000 3 F 8.727968 5.419683 0.000000 4 O 4.649191 4.244124 4.789945 0.000000 5 N 5.471851 3.865979 5.515429 2.843527 0.000000 6 N 5.993562 5.175435 6.092493 3.092456 1.352357 7 N 7.660594 5.274599 5.430614 4.464333 2.190560 8 N 2.553184 5.243546 7.421347 2.764464 4.375508 9 N 9.348861 12.642904 13.126246 8.980345 10.105116 10 C 7.268918 5.814115 5.997054 4.048244 2.083779 11 C 6.607223 3.970127 5.092135 3.780087 1.344178 12 C 4.096438 3.020901 5.802503 2.419222 1.447659 13 C 4.035581 2.884006 4.879466 1.404471 2.488592 14 C 2.848912 2.997885 5.891242 2.441316 3.846275 15 C 3.717698 3.808997 5.631726 2.953873 5.045647 16 C 1.733263 4.215160 7.178941 2.944320 4.279956 17 C 1.718012 6.318576 9.539300 4.985351 5.939781 18 C 2.539612 6.326702 8.790615 4.078011 5.342964 19 C 8.191614 11.531790 12.233186 7.951346 9.113978 20 C 3.986078 7.607035 9.482292 4.744755 6.035535 21 C 4.704314 8.679818 10.820088 6.054530 7.004645 22 C 6.078628 9.902054 11.610766 6.935358 7.903112 23 C 6.760625 10.171875 11.196066 6.737153 7.951036 24 C 6.292517 9.279612 9.909408 5.591324 7.112071 25 C 4.975496 7.966984 8.981371 4.462899 6.105754 26 C 5.265211 2.373886 3.622780 2.358821 2.976256 27 C 6.429387 3.622425 2.346917 2.646310 3.596897 28 C 7.599746 4.074808 1.344884 4.030570 4.596187 29 C 7.843545 3.614757 2.351563 4.944226 5.069045 30 C 6.923816 2.342254 3.608204 4.795879 4.647167 31 C 5.599948 1.354619 4.065349 3.685063 3.638037 32 H 8.069482 6.888927 6.622790 4.774531 3.125373 33 H 6.765504 3.343974 4.897364 4.260259 2.133177 34 H 4.127047 4.781726 5.735799 0.974268 3.238777 35 H 2.848853 2.275505 6.230775 3.357461 4.114801 36 H 2.453900 7.229343 10.618160 6.047898 6.865046 37 H 4.432349 8.683912 11.343109 6.555853 7.251082 38 H 6.777334 10.756380 12.649870 7.952185 8.740806 39 H 7.114986 9.724776 9.754079 5.780359 7.444117 40 H 4.914957 7.361380 7.989462 3.627643 5.630104 41 H 6.571669 4.511206 2.587085 2.247754 3.718907 42 H 8.877718 4.500891 2.596523 5.987652 6.030937 43 H 7.363161 2.555096 4.506531 5.765298 5.380622 44 H 4.130837 2.333225 6.146440 3.360556 2.075370 45 H 3.541973 3.867920 6.737309 2.709399 2.045882 46 H 4.208329 4.652236 5.517049 2.615968 5.170077 47 H 3.467252 4.384622 6.609518 3.938439 5.954733 48 H 4.613209 3.474715 4.914442 3.348172 5.237592 6 7 8 9 10 6 N 0.000000 7 N 2.261260 0.000000 8 N 4.473233 6.431992 0.000000 9 N 9.129026 11.227519 7.624295 0.000000 10 C 1.320054 1.359439 5.759646 9.917580 0.000000 11 C 2.203398 1.321514 5.649937 11.283825 2.088243 12 C 2.438240 3.602033 3.345512 9.962233 3.475031 13 C 3.300554 4.376021 2.955633 9.967357 4.273121 14 C 4.630517 5.868217 2.474328 10.036617 5.726811 15 C 5.748327 6.878720 3.182317 10.375274 6.761189 16 C 4.757066 6.436829 1.302951 8.885042 6.015942 17 C 6.083843 8.071690 2.305143 7.760271 7.401924 18 C 5.280955 7.384792 1.379648 6.862053 6.588023 19 C 8.206798 10.361182 6.482050 1.159858 9.080446 20 C 5.645624 7.873081 2.463316 5.387461 6.876483 21 C 6.530640 8.781665 3.726327 4.831208 7.723577 22 C 7.238017 9.493460 4.871028 3.508702 8.325239 23 C 7.162027 9.377520 5.079532 2.595296 8.154883 24 C 6.362460 8.529621 4.247542 3.509268 7.353052 25 C 5.553213 7.738438 2.868482 4.832024 6.673462 26 C 3.993136 4.275921 4.420625 11.308278 4.589785 27 C 4.333170 4.331943 5.187483 11.482009 4.665162 28 C 5.394946 4.861555 6.538543 12.796507 5.476052 29 C 6.088786 5.318978 7.208881 13.881533 6.153510 30 C 5.852652 5.269545 6.681958 13.747359 6.096315 31 C 4.873306 4.766626 5.351279 12.526009 5.363156 32 H 2.099296 2.151366 6.393641 9.637830 1.080837 33 H 3.231558 2.148742 6.124004 12.220122 3.147830 34 H 3.266518 5.015771 1.926268 8.129254 4.389299 35 H 5.106430 6.101077 3.316518 10.930733 6.141691 36 H 6.955593 8.969521 3.347919 7.718637 8.262811 37 H 6.896068 9.101310 4.065797 5.634873 8.114190 38 H 8.056486 10.295708 5.827851 3.491317 9.113734 39 H 6.623525 8.677823 4.887660 3.492281 7.492053 40 H 5.165381 7.235883 2.525478 5.645541 6.256158 41 H 4.125965 4.411617 4.937718 10.681017 4.472400 42 H 7.024821 6.025738 8.283589 14.884025 6.961186 43 H 6.651709 5.946846 7.440751 14.657093 6.869761 44 H 3.262663 3.968826 4.036927 10.875107 4.124939 45 H 2.522420 4.196069 2.737418 9.113446 3.756045 46 H 5.645111 6.910049 3.002225 9.651611 6.643060 47 H 6.656261 7.875458 3.486579 10.576415 7.732280 48 H 6.074675 6.861055 4.184836 11.331552 6.938817 11 12 13 14 15 11 C 0.000000 12 C 2.522696 0.000000 13 C 3.346032 1.553554 0.000000 14 C 4.760568 2.549277 1.563837 0.000000 15 C 5.839155 3.921330 2.560268 1.535517 0.000000 16 C 5.443021 2.968038 2.521214 1.506480 2.487521 17 C 7.220739 4.774878 4.810223 3.917146 4.683993 18 C 6.668214 4.355224 4.256221 3.668890 4.359703 19 C 10.329844 8.891757 8.888879 8.909372 9.277203 20 C 7.372238 5.318674 5.261180 4.931396 5.495154 21 C 8.340781 6.338538 6.491849 6.137532 6.787148 22 C 9.211586 7.410105 7.553889 7.334004 7.902597 23 C 9.215072 7.603505 7.587615 7.528097 7.942623 24 C 8.348050 6.779809 6.569659 6.589195 6.879330 25 C 7.383917 5.594638 5.322121 5.229824 5.568229 26 C 3.218321 2.512411 1.526217 2.538098 3.003519 27 C 3.605747 3.567758 2.533153 3.629262 3.682332 28 C 4.237390 4.702530 3.806446 4.778964 4.684988 29 C 4.539649 5.064377 4.351023 5.133805 5.126156 30 C 4.232508 4.383412 3.849072 4.427623 4.658846 31 C 3.575557 3.107887 2.562995 3.125093 3.625055 32 H 3.131892 4.461679 5.200901 6.636367 7.615708 33 H 1.080477 2.854921 3.538895 4.813010 5.838198 34 H 4.374658 2.655274 1.924543 2.488093 3.075888 35 H 4.872816 2.750071 2.166479 1.092112 2.154499 36 H 8.144695 5.732877 5.869243 4.953818 5.683907 37 H 8.578903 6.487839 6.781076 6.303466 7.067096 38 H 10.039217 8.262394 8.510257 8.263385 8.883000 39 H 8.601665 7.243071 6.914383 7.064450 7.216412 40 H 6.851548 5.129211 4.619244 4.608391 4.789566 41 H 3.912765 3.807850 2.725411 3.871171 3.833172 42 H 5.363138 6.108956 5.433877 6.185458 6.094019 43 H 4.887330 5.066487 4.698356 5.102197 5.371875 44 H 2.733729 1.090368 2.190344 2.807930 4.226852 45 H 3.309044 1.090315 2.180516 2.761889 4.198651 46 H 6.023375 4.220509 2.781779 2.169510 1.092032 47 H 6.795337 4.715393 3.510905 2.171532 1.092348 48 H 5.800466 4.242382 2.824856 2.173981 1.092277 16 17 18 19 20 16 C 0.000000 17 C 2.431310 0.000000 18 C 2.226558 1.365993 0.000000 19 C 7.734898 6.613665 5.702198 0.000000 20 C 3.596572 2.537511 1.474677 4.227602 0.000000 21 C 4.716934 3.034778 2.503547 3.719586 1.400248 22 C 5.972915 4.411631 3.775462 2.453550 2.420879 23 C 6.316443 5.202719 4.266768 1.435438 2.792164 24 C 5.538483 4.939346 3.764799 2.453797 2.421010 25 C 4.155870 3.756631 2.486852 3.720114 1.399861 26 C 3.866641 6.243138 5.748605 10.258996 6.749666 27 C 4.882219 7.240946 6.555061 10.498579 7.364219 28 C 6.137891 8.534806 7.909097 11.834442 8.745740 29 C 6.585737 8.991414 8.551401 12.879940 9.539373 30 C 5.874183 8.214113 7.955370 12.694234 9.079985 31 C 4.527782 6.848290 6.598244 11.451475 7.747382 32 H 6.812071 8.021269 7.118950 8.895957 7.198834 33 H 5.697767 7.609084 7.193417 11.234940 8.049731 34 H 2.453057 4.195364 3.175597 7.072122 3.772424 35 H 2.120050 4.267304 4.329116 9.790063 5.699089 36 H 3.489713 1.079779 2.208777 6.611396 2.940063 37 H 4.822887 2.753570 2.729223 4.584745 2.161136 38 H 6.859519 5.077135 4.648616 2.675366 3.403675 39 H 6.179927 5.875685 4.633381 2.675760 3.403980 40 H 3.778655 4.023016 2.686505 4.593609 2.150935 41 H 4.904140 7.143553 6.283618 9.740684 6.905717 42 H 7.650927 10.059222 9.629243 13.898601 10.611275 43 H 6.517775 8.773173 8.654884 13.585969 9.854573 44 H 3.356352 5.095713 4.951275 9.788006 6.059517 45 H 2.579436 3.930839 3.509005 8.030001 4.423351 46 H 2.771820 4.805832 4.202451 8.590613 5.102931 47 H 2.697431 4.501059 4.416730 9.468529 5.611716 48 H 3.440356 5.716482 5.412522 10.249767 6.538532 21 22 23 24 25 21 C 0.000000 22 C 1.385601 0.000000 23 C 2.407635 1.399689 0.000000 24 C 2.789237 2.426707 1.399143 0.000000 25 C 2.414395 2.789160 2.407571 1.386120 0.000000 26 C 8.005949 9.042537 8.998226 7.904942 6.702750 27 C 8.679044 9.581334 9.337898 8.132115 7.056924 28 C 10.062242 10.964639 10.698423 9.472496 8.421716 29 C 10.818414 11.820496 11.681154 10.510691 9.378412 30 C 10.293838 11.396463 11.419709 10.343348 9.121448 31 C 8.937340 10.064398 10.147820 9.122091 7.867789 32 H 7.957071 8.390689 8.114930 7.366067 6.877791 33 H 9.046865 10.005218 10.067573 9.182840 8.135398 34 H 5.091810 5.978461 5.818419 4.709340 3.526955 35 H 6.793377 8.061470 8.385727 7.534698 6.162450 36 H 2.942635 4.261981 5.272399 5.281498 4.281300 37 H 1.084398 2.133403 3.385691 3.873400 3.401978 38 H 2.146851 1.083862 2.157578 3.408482 3.872996 39 H 3.873211 3.408591 2.157019 1.083981 2.147638 40 H 3.395687 3.872712 3.390752 2.142444 1.083569 41 H 8.239230 9.026592 8.651219 7.392692 6.419340 42 H 11.896417 12.887355 12.720008 11.529900 10.419547 43 H 11.021425 12.176221 12.282824 11.252802 9.998163 44 H 6.996833 8.149179 8.469540 7.717631 6.493468 45 H 5.341668 6.429127 6.724690 6.024322 4.851569 46 H 6.461668 7.448826 7.319214 6.159550 4.928062 47 H 6.817041 7.974623 8.117522 7.145043 5.828669 48 H 7.844151 8.946299 8.938152 7.824765 6.542677 26 27 28 29 30 26 C 0.000000 27 C 1.393748 0.000000 28 C 2.405792 1.385308 0.000000 29 C 2.825208 2.428901 1.384949 0.000000 30 C 2.443018 2.785968 2.380735 1.390395 0.000000 31 C 1.394882 2.378963 2.720502 2.394065 1.384310 32 H 5.559918 5.492946 6.270475 7.037899 7.091323 33 H 3.049762 3.543419 3.918220 3.899787 3.446013 34 H 3.196774 3.609143 4.993485 5.876983 5.634939 35 H 2.758444 4.040146 4.998681 5.055732 4.099500 36 H 7.296787 8.316138 9.604965 10.031205 9.209425 37 H 8.304607 9.118412 10.487230 11.129022 10.480118 38 H 10.013858 10.597468 11.981652 12.807379 12.337625 39 H 8.132015 8.174755 9.462087 10.593085 10.567365 40 H 5.898336 6.137717 7.480777 8.486372 8.320427 41 H 2.146034 1.081634 2.145996 3.402901 3.867496 42 H 3.908187 3.404873 2.147690 1.083161 2.162226 43 H 3.410123 3.868862 3.377271 2.162207 1.083386 44 H 2.752629 3.992858 4.928409 4.987665 4.058993 45 H 3.461355 4.469144 5.690064 6.121639 5.430968 46 H 3.332393 3.678422 4.770662 5.476108 5.248276 47 H 4.010179 4.743005 5.666729 5.989933 5.425495 48 H 2.668753 3.205886 3.956669 4.270909 3.875580 31 32 33 34 35 31 C 0.000000 32 H 6.400022 0.000000 33 H 2.983927 4.162712 0.000000 34 H 4.434779 5.025119 4.939672 0.000000 35 H 2.823858 7.125636 4.718035 3.490946 0.000000 36 H 7.845949 8.835341 8.537914 5.235592 5.212377 37 H 9.101459 8.414827 9.218508 5.622285 6.806266 38 H 10.990923 9.137157 10.836948 6.999180 8.928239 39 H 9.422575 7.413949 9.463023 4.995967 8.072197 40 H 7.124780 6.524858 7.563197 2.752417 5.623865 41 H 3.367020 5.154833 4.126365 3.169551 4.522636 42 H 3.386795 7.796353 4.661788 6.930397 6.063017 43 H 2.135601 7.883887 3.961895 6.556510 4.572199 44 H 2.821633 5.160998 2.696260 3.633666 2.562676 45 H 4.113837 4.605330 3.796732 2.539838 3.070287 46 H 4.258934 7.389772 6.180105 2.647915 3.061401 47 H 4.432666 8.586442 6.758230 3.889099 2.512493 48 H 3.076737 7.833381 5.640761 3.742927 2.474023 36 37 38 39 40 36 H 0.000000 37 H 2.336610 0.000000 38 H 4.726907 2.457387 0.000000 39 H 6.291859 4.957340 4.303470 0.000000 40 H 4.747481 4.298099 4.956556 2.472113 0.000000 41 H 8.219289 8.790105 10.065038 7.332843 5.455429 42 H 11.095131 12.212092 13.878743 11.571528 9.507804 43 H 9.719437 11.124007 13.085616 11.529213 9.238663 44 H 5.985807 7.000197 8.945369 8.242332 6.075932 45 H 4.836360 5.447337 7.241133 6.598886 4.561281 46 H 5.816691 6.899150 8.475767 6.380806 4.040718 47 H 5.393027 7.007448 8.908445 7.556059 5.157859 48 H 6.714299 8.125852 9.936799 8.085806 5.700253 41 42 43 44 45 41 H 0.000000 42 H 4.287891 0.000000 43 H 4.950474 2.518494 0.000000 44 H 4.475669 5.984614 4.538789 0.000000 45 H 4.538507 7.176805 6.087519 1.771954 0.000000 46 H 3.518041 6.435982 6.082704 4.762078 4.411305 47 H 4.911885 6.909383 6.005917 4.906905 4.853005 48 H 3.563904 5.172141 4.573767 4.424126 4.756247 46 47 48 46 H 0.000000 47 H 1.775962 0.000000 48 H 1.774635 1.771162 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2319118 0.0729733 0.0655470 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.4767901474 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4343339472 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-13308.chk" B after Tr= -0.000019 0.000008 -0.000005 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 7.22D-15 for 3659. Iteration 1 A*A^-1 deviation from orthogonality is 2.57D-15 for 3670 3509. Iteration 1 A^-1*A deviation from unit magnitude is 7.66D-15 for 3659. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 3673 3560. Error on total polarization charges = 0.01037 SCF Done: E(RwB97XD) = -1794.99735037 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 0.000000030 0.000001868 0.000001326 2 9 0.000000282 0.000001888 0.000001262 3 9 -0.000001639 -0.000000516 -0.000000640 4 8 -0.000000673 -0.000000318 -0.000000149 5 7 0.000001784 -0.000000354 0.000000259 6 7 0.000001724 -0.000001473 -0.000000612 7 7 0.000002068 -0.000001138 -0.000000453 8 7 -0.000000268 0.000000549 -0.000000063 9 7 0.000000073 -0.000003178 -0.000002053 10 6 0.000001864 -0.000001888 -0.000000627 11 6 0.000001824 -0.000000398 0.000000147 12 6 0.000001068 0.000000311 0.000000477 13 6 -0.000000004 0.000000354 0.000000136 14 6 -0.000000564 0.000001266 0.000000634 15 6 -0.000001631 0.000001328 0.000000527 16 6 -0.000000072 0.000001024 0.000000739 17 6 0.000000044 0.000001249 0.000000848 18 6 0.000000029 0.000000495 0.000000046 19 6 -0.000000438 -0.000002317 -0.000001607 20 6 -0.000000040 -0.000000374 -0.000000212 21 6 0.000000512 -0.000000425 0.000000023 22 6 0.000000608 -0.000001196 -0.000000652 23 6 -0.000000010 -0.000001808 -0.000001095 24 6 -0.000000613 -0.000001673 -0.000001058 25 6 -0.000000468 -0.000000988 -0.000000785 26 6 -0.000000429 0.000000654 0.000000307 27 6 -0.000000977 -0.000000007 -0.000000125 28 6 -0.000000921 0.000000009 -0.000000349 29 6 -0.000000872 0.000000818 0.000000354 30 6 -0.000000387 0.000001361 0.000000779 31 6 0.000000147 0.000001056 0.000000676 32 1 0.000002299 -0.000002426 -0.000001032 33 1 0.000001744 0.000000014 0.000000465 34 1 -0.000000378 -0.000000382 -0.000000279 35 1 -0.000000239 0.000001759 0.000001094 36 1 0.000000382 0.000001451 0.000001048 37 1 0.000000862 0.000000137 0.000000303 38 1 0.000000844 -0.000001132 -0.000000559 39 1 -0.000001035 -0.000002192 -0.000001650 40 1 -0.000000990 -0.000000898 -0.000000838 41 1 -0.000001063 -0.000000593 -0.000000638 42 1 -0.000000987 0.000000803 0.000000259 43 1 -0.000000080 0.000001893 0.000001155 44 1 0.000001364 0.000000870 0.000000892 45 1 0.000001270 0.000000279 0.000000431 46 1 -0.000002095 0.000000813 0.000000025 47 1 -0.000002036 0.000001895 0.000000741 48 1 -0.000001912 0.000001532 0.000000521 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003178 RMS 0.000001082 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000000452 RMS 0.000000106 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 43 42 45 44 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 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= -9.78D-11 DEPred=-1.57D-10 R= 6.24D-01 Trust test= 6.24D-01 RLast= 1.16D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 -1 -1 0 -1 -1 0 -1 -1 0 ITU= 0 -1 0 0 -1 0 -1 -1 0 0 -1 -1 -1 -1 0 0 -1 0 -1 0 ITU= 0 -1 0 -1 0 -1 0 -1 0 1 -1 0 0 0 0 0 -1 0 0 -1 ITU= -1 0 -1 -1 0 -1 -1 0 0 -1 0 -1 0 0 0 -1 0 0 0 -1 ITU= 0 0 0 0 0 0 -1 0 1 -1 1 1 1 0 -1 0 0 Eigenvalues --- 0.00000 0.00003 0.00185 0.00322 0.00433 Eigenvalues --- 0.00533 0.00786 0.01031 0.01163 0.01455 Eigenvalues --- 0.01628 0.01744 0.01851 0.01941 0.01944 Eigenvalues --- 0.02029 0.02101 0.02140 0.02153 0.02180 Eigenvalues --- 0.02194 0.02229 0.02245 0.02265 0.02290 Eigenvalues --- 0.02365 0.02453 0.02597 0.02670 0.02744 Eigenvalues --- 0.02882 0.03256 0.03911 0.04095 0.04278 Eigenvalues --- 0.04588 0.04949 0.05118 0.05254 0.05474 Eigenvalues --- 0.05522 0.05608 0.06214 0.06378 0.07213 Eigenvalues --- 0.07583 0.08581 0.09072 0.10183 0.11693 Eigenvalues --- 0.12032 0.13047 0.13622 0.13981 0.14697 Eigenvalues --- 0.15015 0.15589 0.15741 0.15839 0.15844 Eigenvalues --- 0.15934 0.15999 0.16014 0.16132 0.16706 Eigenvalues --- 0.17771 0.18932 0.19720 0.20466 0.20888 Eigenvalues --- 0.21713 0.22085 0.22381 0.22757 0.23054 Eigenvalues --- 0.23353 0.23765 0.24083 0.24539 0.24727 Eigenvalues --- 0.25093 0.25154 0.25700 0.27903 0.28155 Eigenvalues --- 0.28473 0.29091 0.29407 0.29762 0.30455 Eigenvalues --- 0.31160 0.31658 0.32108 0.33882 0.34245 Eigenvalues --- 0.34463 0.34519 0.34751 0.34888 0.35395 Eigenvalues --- 0.35461 0.35549 0.35556 0.35596 0.35659 Eigenvalues --- 0.35846 0.36019 0.36130 0.36307 0.36513 Eigenvalues --- 0.37622 0.39212 0.40015 0.40711 0.41641 Eigenvalues --- 0.42701 0.42942 0.43141 0.44933 0.45350 Eigenvalues --- 0.45443 0.45859 0.46847 0.46953 0.47735 Eigenvalues --- 0.48006 0.48546 0.49688 0.50234 0.51834 Eigenvalues --- 0.52428 0.53284 0.54285 0.58634 0.61946 Eigenvalues --- 0.63362 0.72640 1.27947 Eigenvalue 1 is 1.69D-14 Eigenvector: D65 D63 D67 D76 D74 1 0.31437 0.29948 0.29823 -0.26787 -0.26145 D75 D73 D66 D64 D68 1 -0.24330 -0.23689 0.20652 0.19163 0.19038 Eigenvalue 2 is 2.71D-05 Eigenvector: D5 D7 D6 D60 D57 1 -0.32717 -0.28715 -0.27576 0.20176 0.19753 D61 D15 D58 D54 D55 1 0.19692 0.19589 0.19268 0.18730 0.18245 En-DIIS/RFO-DIIS IScMMF= 0 using points: 97 96 95 94 93 RFO step: Lambda=-8.53359871D-12. DidBck=T Rises=F RFO-DIIS coefs: 0.10430 0.03348 -0.06841 0.12826 0.80237 Iteration 1 RMS(Cart)= 0.00019542 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 3.27539 0.00000 0.00000 0.00000 0.00000 3.27539 R2 3.24657 0.00000 0.00000 0.00001 0.00001 3.24658 R3 2.55986 0.00000 0.00000 0.00000 0.00000 2.55986 R4 2.54146 0.00000 0.00000 -0.00001 -0.00001 2.54146 R5 2.65406 0.00000 0.00000 0.00000 0.00000 2.65407 R6 1.84110 0.00000 0.00000 -0.00004 -0.00004 1.84106 R7 2.55558 0.00000 0.00000 0.00001 0.00001 2.55559 R8 2.54013 0.00000 0.00000 0.00000 0.00000 2.54013 R9 2.73568 0.00000 0.00000 -0.00001 -0.00001 2.73567 R10 2.49454 0.00000 0.00000 0.00000 0.00000 2.49454 R11 2.56897 0.00000 0.00000 0.00000 0.00000 2.56897 R12 2.49730 0.00000 0.00000 -0.00001 -0.00001 2.49729 R13 2.46222 0.00000 0.00000 -0.00001 -0.00001 2.46221 R14 2.60716 0.00000 0.00000 0.00001 0.00001 2.60717 R15 2.19181 0.00000 0.00000 -0.00001 -0.00001 2.19181 R16 2.04249 0.00000 0.00000 0.00000 0.00000 2.04249 R17 2.04181 0.00000 0.00000 0.00001 0.00001 2.04181 R18 2.93579 0.00000 0.00000 -0.00001 -0.00001 2.93578 R19 2.06050 0.00000 0.00000 0.00001 0.00001 2.06051 R20 2.06040 0.00000 0.00000 0.00001 0.00001 2.06040 R21 2.95522 0.00000 0.00000 -0.00002 -0.00002 2.95520 R22 2.88413 0.00000 0.00000 0.00000 0.00000 2.88413 R23 2.90171 0.00000 0.00000 0.00000 0.00000 2.90171 R24 2.84683 0.00000 0.00000 0.00000 0.00000 2.84684 R25 2.06379 0.00000 0.00000 0.00002 0.00002 2.06381 R26 2.06364 0.00000 0.00000 0.00000 0.00000 2.06364 R27 2.06424 0.00000 0.00000 0.00001 0.00001 2.06425 R28 2.06410 0.00000 0.00000 0.00000 0.00000 2.06411 R29 2.58135 0.00000 0.00000 -0.00001 -0.00001 2.58134 R30 2.04049 0.00000 0.00000 -0.00001 -0.00001 2.04048 R31 2.78674 0.00000 0.00000 0.00000 0.00000 2.78674 R32 2.71258 0.00000 0.00000 0.00004 0.00004 2.71263 R33 2.64609 0.00000 0.00000 -0.00001 -0.00001 2.64608 R34 2.64535 0.00000 0.00000 -0.00001 -0.00001 2.64535 R35 2.61841 0.00000 0.00000 0.00000 0.00000 2.61841 R36 2.04922 0.00000 0.00000 0.00000 0.00000 2.04922 R37 2.64503 0.00000 0.00000 0.00000 0.00000 2.64503 R38 2.04820 0.00000 0.00000 0.00001 0.00001 2.04821 R39 2.64400 0.00000 0.00000 0.00000 0.00000 2.64400 R40 2.61939 0.00000 0.00000 0.00000 0.00000 2.61939 R41 2.04843 0.00000 0.00000 0.00000 0.00000 2.04843 R42 2.04765 0.00000 0.00000 0.00000 0.00000 2.04765 R43 2.63380 0.00000 0.00000 0.00001 0.00001 2.63381 R44 2.63595 0.00000 0.00000 0.00000 0.00000 2.63594 R45 2.61785 0.00000 0.00000 -0.00001 -0.00001 2.61785 R46 2.04399 0.00000 0.00000 -0.00001 -0.00001 2.04399 R47 2.61717 0.00000 0.00000 0.00000 0.00000 2.61718 R48 2.62746 0.00000 0.00000 0.00000 0.00000 2.62747 R49 2.04688 0.00000 0.00000 0.00000 0.00000 2.04687 R50 2.61597 0.00000 0.00000 0.00001 0.00001 2.61597 R51 2.04730 0.00000 0.00000 0.00000 0.00000 2.04731 A1 1.56332 0.00000 0.00000 0.00000 0.00000 1.56333 A2 1.86063 0.00000 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-0.00873 0.00000 0.00000 0.00003 0.00003 -0.00871 D124 -3.13978 0.00000 0.00000 0.00001 0.00001 -3.13977 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000863 0.000006 NO RMS Displacement 0.000195 0.000004 NO Predicted change in Energy=-1.232810D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992941 7.927371 6.677033 2 9 0 -2.006927 10.812495 2.835879 3 9 0 2.411673 9.469383 -0.000490 4 8 0 1.073087 8.393352 4.471019 5 7 0 1.117386 11.169607 5.084485 6 7 0 2.151934 10.906332 5.914711 7 7 0 2.699752 12.550859 4.462560 8 7 0 -0.511318 7.358284 6.486278 9 7 0 3.789700 4.282181 11.978927 10 6 0 3.071664 11.759151 5.503212 11 6 0 1.464168 12.145345 4.227456 12 6 0 -0.104756 10.396056 5.145272 13 6 0 -0.064377 9.168985 4.193338 14 6 0 -1.365097 8.319447 4.372126 15 6 0 -1.373727 7.104220 3.433528 16 6 0 -1.499304 7.859304 5.800322 17 6 0 -2.209361 7.235344 8.040367 18 6 0 -0.890976 7.007026 7.765310 19 6 0 2.997833 4.744428 11.268620 20 6 0 0.109651 6.428970 8.681431 21 6 0 -0.108465 6.398489 10.064246 22 6 0 0.832754 5.843709 10.916432 23 6 0 2.017481 5.316304 10.389750 24 6 0 2.251282 5.349018 9.010668 25 6 0 1.300593 5.902608 8.167425 26 6 0 0.062456 9.652394 2.751270 27 6 0 1.187871 9.325419 1.996902 28 6 0 1.313023 9.799692 0.701344 29 6 0 0.352707 10.600395 0.105733 30 6 0 -0.775701 10.932787 0.846957 31 6 0 -0.899272 10.457876 2.141373 32 1 0 4.042774 11.816412 5.974253 33 1 0 0.794674 12.524871 3.469050 34 1 0 0.904938 7.946652 5.320339 35 1 0 -2.219688 8.957072 4.135815 36 1 0 -2.757927 7.021559 8.945510 37 1 0 -1.011672 6.825597 10.485811 38 1 0 0.658159 5.825575 11.985988 39 1 0 3.170038 4.940555 8.605619 40 1 0 1.475441 5.924259 7.098274 41 1 0 1.961189 8.705333 2.429795 42 1 0 0.485113 10.953980 -0.909491 43 1 0 -1.559019 11.556163 0.432780 44 1 0 -0.946052 11.045116 4.900615 45 1 0 -0.210198 10.061304 6.177559 46 1 0 -0.494579 6.482268 3.614671 47 1 0 -2.270356 6.502896 3.599955 48 1 0 -1.364993 7.426568 2.389935 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.904144 0.000000 3 F 8.727941 5.419683 0.000000 4 O 4.649324 4.244104 4.789995 0.000000 5 N 5.472028 3.865888 5.515697 2.843571 0.000000 6 N 5.993753 5.175339 6.092774 3.092447 1.352360 7 N 7.660762 5.274546 5.431142 4.464412 2.190555 8 N 2.553174 5.243456 7.421508 2.764593 4.375373 9 N 9.348888 12.642833 13.126784 8.980556 10.105010 10 C 7.269101 5.814027 5.997446 4.048251 2.083770 11 C 6.607386 3.970073 5.092550 3.780175 1.344180 12 C 4.096621 3.020757 5.802586 2.419247 1.447656 13 C 4.035694 2.883976 4.879473 1.404471 2.488614 14 C 2.848893 2.997881 5.891190 2.441308 3.846244 15 C 3.717493 3.809124 5.631672 2.953835 5.045658 16 C 1.733264 4.215085 7.178964 2.944393 4.279906 17 C 1.718016 6.318519 9.539406 4.985548 5.939942 18 C 2.539614 6.326629 8.790810 4.078210 5.342978 19 C 8.191653 11.531704 12.233627 7.951520 9.113865 20 C 3.986087 7.606949 9.482572 4.744952 6.035494 21 C 4.704349 8.679683 10.820369 6.054728 7.004591 22 C 6.078659 9.901917 11.611101 6.935545 7.903025 23 C 6.760641 10.171772 11.196452 6.737320 7.950922 24 C 6.292505 9.279544 9.909798 5.591468 7.111953 25 C 4.975477 7.966936 8.981716 4.463069 6.105683 26 C 5.265241 2.373886 3.622775 2.358835 2.976358 27 C 6.429413 3.622431 2.346911 2.646352 3.597105 28 C 7.599721 4.074810 1.344881 4.030609 4.596397 29 C 7.843494 3.614769 2.351555 4.944260 5.069192 30 C 6.923761 2.342264 3.608194 4.795891 4.647204 31 C 5.599921 1.354619 4.065347 3.685066 3.638046 32 H 8.069685 6.888840 6.623185 4.774525 3.125369 33 H 6.765662 3.343966 4.897795 4.260388 2.133193 34 H 4.127281 4.781690 5.735868 0.974248 3.238549 35 H 2.848858 2.275455 6.230649 3.357456 4.114772 36 H 2.453919 7.229301 10.618264 6.048103 6.865266 37 H 4.432395 8.683741 11.343342 6.556051 7.251044 38 H 6.777395 10.756233 12.650209 7.952383 8.740727 39 H 7.114972 9.724739 9.754513 5.780478 7.443981 40 H 4.914910 7.361369 7.989799 3.627779 5.630029 41 H 6.571732 4.511206 2.587082 2.247811 3.719144 42 H 8.877644 4.500897 2.596525 5.987689 6.031087 43 H 7.363080 2.555102 4.506525 5.765304 5.380607 44 H 4.131071 2.332960 6.146388 3.360555 2.075352 45 H 3.542146 3.867732 6.737423 2.709458 2.045880 46 H 4.208110 4.652373 5.517114 2.615941 5.170099 47 H 3.466939 4.384729 6.609436 3.938424 5.954731 48 H 4.613049 3.474974 4.914308 3.348106 5.237666 6 7 8 9 10 6 N 0.000000 7 N 2.261264 0.000000 8 N 4.473058 6.431893 0.000000 9 N 9.128876 11.227412 7.624327 0.000000 10 C 1.320051 1.359439 5.759498 9.917436 0.000000 11 C 2.203407 1.321508 5.649848 11.283738 2.088239 12 C 2.438251 3.602019 3.345393 9.962184 3.475025 13 C 3.300536 4.376067 2.955668 9.967455 4.273112 14 C 4.630449 5.868222 2.474351 10.036677 5.726760 15 C 5.748270 6.878809 3.182385 10.375390 6.761174 16 C 4.756996 6.436798 1.302948 8.885073 6.015882 17 C 6.084033 8.071851 2.305136 7.760294 7.402109 18 C 5.280966 7.384820 1.379654 6.862075 6.588042 19 C 8.206641 10.361065 6.482066 1.159854 9.080293 20 C 5.645567 7.873056 2.463315 5.387481 6.876440 21 C 6.530597 8.781607 3.726305 4.831196 7.723532 22 C 7.237928 9.493366 4.871009 3.508674 8.325150 23 C 7.161876 9.377412 5.079527 2.595314 8.154743 24 C 6.362276 8.529532 4.247546 3.509336 7.352896 25 C 5.553086 7.738405 2.868496 4.832078 6.673367 26 C 3.993199 4.276090 4.420684 11.308457 4.589874 27 C 4.333351 4.332288 5.187616 11.482360 4.665398 28 C 5.395148 4.861963 6.538666 12.796903 5.476333 29 C 6.088928 5.319293 7.208965 13.881840 6.153716 30 C 5.852681 5.269679 6.681984 13.747516 6.096376 31 C 4.873300 4.766704 5.351279 12.526099 5.363172 32 H 2.099301 2.151356 6.393499 9.637676 1.080838 33 H 3.231575 2.148735 6.123961 12.220070 3.147828 34 H 3.266188 5.015562 1.926493 8.129391 4.388997 35 H 5.106385 6.101062 3.316524 10.930771 6.141647 36 H 6.955857 8.969741 3.347904 7.718629 8.263071 37 H 6.896068 9.101255 4.065756 5.634850 8.114178 38 H 8.056417 10.295606 5.827837 3.491227 9.113656 39 H 6.623294 8.677720 4.887679 3.492369 7.491853 40 H 5.165222 7.235866 2.525506 5.645616 6.256046 41 H 4.126188 4.411993 4.937904 10.681463 4.472678 42 H 7.024976 6.026075 8.283677 14.884371 6.961415 43 H 6.651693 5.946906 7.440746 14.657187 6.869768 44 H 3.262694 3.968758 4.036838 10.875070 4.124926 45 H 2.522465 4.196059 2.737207 9.113360 3.756068 46 H 5.645047 6.910171 3.002301 9.651746 6.643054 47 H 6.656200 7.875527 3.486655 10.576532 7.732256 48 H 6.074667 6.861216 4.184907 11.331672 6.938853 11 12 13 14 15 11 C 0.000000 12 C 2.522681 0.000000 13 C 3.346093 1.553549 0.000000 14 C 4.760585 2.549220 1.563826 0.000000 15 C 5.839256 3.921293 2.560265 1.535518 0.000000 16 C 5.442998 2.967991 2.521246 1.506482 2.487496 17 C 7.220887 4.775043 4.810359 3.917148 4.683849 18 C 6.668241 4.355257 4.256327 3.668915 4.359682 19 C 10.329748 8.891702 8.888952 8.909409 9.277274 20 C 7.372215 5.318662 5.261269 4.931419 5.495166 21 C 8.340722 6.338522 6.491930 6.137543 6.787147 22 C 9.211498 7.410066 7.553959 7.334015 7.902613 23 C 9.214978 7.603442 7.587675 7.528114 7.942667 24 C 8.347977 6.779734 6.569710 6.589212 6.879382 25 C 7.383893 5.594595 5.322193 5.229849 5.568271 26 C 3.218498 2.512417 1.526215 2.538076 3.003546 27 C 3.606064 3.567826 2.533165 3.629231 3.682309 28 C 4.237735 4.702578 3.806448 4.778922 4.684979 29 C 4.539914 5.064383 4.351024 5.133779 5.126210 30 C 4.232622 4.383350 3.849057 4.427612 4.658960 31 C 3.575632 3.107811 2.562977 3.125081 3.625160 32 H 3.131885 4.461684 5.200886 6.636313 7.615675 33 H 1.080482 2.854916 3.539002 4.813081 5.838380 34 H 4.374489 2.655130 1.924527 2.488201 3.076046 35 H 4.872810 2.750021 2.166467 1.092124 2.154511 36 H 8.144895 5.733093 5.869395 4.953820 5.683730 37 H 8.578841 6.487837 6.781155 6.303463 7.067065 38 H 10.039121 8.262369 8.510338 8.263405 8.883021 39 H 8.601587 7.242981 6.914426 7.064476 7.216493 40 H 6.851543 5.129153 4.619301 4.608413 4.789617 41 H 3.913094 3.807951 2.725431 3.871142 3.833107 42 H 5.363406 6.108959 5.433876 6.185428 6.094075 43 H 4.887368 5.066390 4.698337 5.102194 5.372022 44 H 2.733644 1.090374 2.190311 2.807878 4.226809 45 H 3.309022 1.090318 2.180512 2.761784 4.198553 46 H 6.023507 4.220478 2.781793 2.169508 1.092034 47 H 6.795415 4.715350 3.510908 2.171543 1.092352 48 H 5.800646 4.242397 2.824867 2.174008 1.092278 16 17 18 19 20 16 C 0.000000 17 C 2.431318 0.000000 18 C 2.226571 1.365988 0.000000 19 C 7.734919 6.613709 5.702225 0.000000 20 C 3.596578 2.537522 1.474680 4.227627 0.000000 21 C 4.716933 3.034827 2.503547 3.719613 1.400243 22 C 5.972913 4.411673 3.775463 2.453573 2.420875 23 C 6.316444 5.202740 4.266772 1.435460 2.792167 24 C 5.538478 4.939335 3.764796 2.453817 2.421007 25 C 4.155871 3.756608 2.486848 3.720136 1.399858 26 C 3.866651 6.243223 5.748705 10.259134 6.749778 27 C 4.882255 7.241068 6.555233 10.498867 7.364435 28 C 6.137905 8.534889 7.909248 11.834763 8.745951 29 C 6.585733 8.991450 8.551501 12.880182 9.539521 30 C 5.874158 8.214111 7.955407 12.694346 9.080044 31 C 4.527751 6.848298 6.598265 11.451531 7.747411 32 H 6.812017 8.021483 7.118986 8.895796 7.198805 33 H 5.697779 7.609222 7.193460 11.234878 8.049731 34 H 2.453242 4.195637 3.175860 7.072234 3.772636 35 H 2.120055 4.267315 4.329133 9.790087 5.699100 36 H 3.489721 1.079775 2.208753 6.611426 2.940052 37 H 4.822877 2.753643 2.729214 4.584778 2.161126 38 H 6.859531 5.077208 4.648631 2.675363 3.403681 39 H 6.179930 5.875670 4.633385 2.675760 3.403982 40 H 3.778649 4.022965 2.686494 4.593633 2.150930 41 H 4.904206 7.143730 6.283853 9.741059 6.906010 42 H 7.650917 10.059244 9.629342 13.898873 10.611431 43 H 6.517733 8.773129 8.654879 13.586025 9.854583 44 H 3.356332 5.095916 4.951332 9.787972 6.059528 45 H 2.579323 3.930999 3.508992 8.029916 4.423294 46 H 2.771781 4.805661 4.202416 8.590691 5.102939 47 H 2.697403 4.500829 4.416675 9.468604 5.611711 48 H 3.440354 5.716371 5.412519 10.249837 6.538554 21 22 23 24 25 21 C 0.000000 22 C 1.385603 0.000000 23 C 2.407638 1.399688 0.000000 24 C 2.789232 2.426700 1.399143 0.000000 25 C 2.414388 2.789154 2.407573 1.386119 0.000000 26 C 8.006044 9.042639 8.998344 7.905066 6.702882 27 C 8.679254 9.581567 9.338156 8.132375 7.057174 28 C 10.062442 10.964875 10.698703 9.472787 8.421983 29 C 10.818534 11.820648 11.681357 10.510918 9.378623 30 C 10.293856 11.396498 11.419792 10.343465 9.121565 31 C 8.937333 10.064399 10.147854 9.122151 7.867858 32 H 7.957054 8.390622 8.114791 7.365897 6.877691 33 H 9.046813 10.005142 10.067511 9.182815 8.135419 34 H 5.091998 5.978615 5.818540 4.709444 3.527118 35 H 6.793372 8.061464 8.385732 7.534707 6.162468 36 H 2.942692 4.262025 5.272404 5.281459 4.281245 37 H 1.084399 2.133412 3.385699 3.873396 3.401969 38 H 2.146866 1.083865 2.157565 3.408471 3.872993 39 H 3.873208 3.408583 2.157011 1.083983 2.147646 40 H 3.395679 3.872707 3.390756 2.142447 1.083570 41 H 8.239529 9.026919 8.651565 7.393030 6.419662 42 H 11.896543 12.887520 12.720235 11.530156 10.419778 43 H 11.021381 12.176193 12.282852 11.252875 9.998240 44 H 6.996841 8.149162 8.469500 7.717578 6.493448 45 H 5.341620 6.429057 6.724592 6.024203 4.851476 46 H 6.461665 7.448844 7.319263 6.159609 4.928105 47 H 6.817018 7.974626 8.117565 7.145100 5.828706 48 H 7.844160 8.946322 8.938198 7.824816 6.542721 26 27 28 29 30 26 C 0.000000 27 C 1.393752 0.000000 28 C 2.405787 1.385304 0.000000 29 C 2.825211 2.428906 1.384949 0.000000 30 C 2.443014 2.785968 2.380730 1.390396 0.000000 31 C 1.394882 2.378970 2.720503 2.394074 1.384313 32 H 5.559993 5.493162 6.270746 7.038097 7.091379 33 H 3.049996 3.543771 3.918607 3.900108 3.446184 34 H 3.196788 3.609194 4.993536 5.877025 5.634953 35 H 2.758372 4.040060 4.998565 5.055620 4.099407 36 H 7.296881 8.316264 9.605047 10.031240 9.209424 37 H 8.304677 9.118590 10.487385 11.129090 10.480086 38 H 10.013962 10.597705 11.981888 12.807524 12.337649 39 H 8.132153 8.175033 9.462414 10.593357 10.567523 40 H 5.898472 6.137963 7.481048 8.486602 8.320575 41 H 2.146034 1.081630 2.145992 3.402902 3.867492 42 H 3.908188 3.404878 2.147697 1.083159 2.162223 43 H 3.410119 3.868863 3.377269 2.162210 1.083388 44 H 2.752535 3.992811 4.928324 4.987529 4.058791 45 H 3.461359 4.469230 5.690129 6.121646 5.430893 46 H 3.332484 3.678495 4.770765 5.476268 5.248465 47 H 4.010189 4.742969 5.666694 5.989954 5.425581 48 H 2.668796 3.205811 3.956618 4.270978 3.875773 31 32 33 34 35 31 C 0.000000 32 H 6.400031 0.000000 33 H 2.984066 4.162704 0.000000 34 H 4.434777 5.024804 4.939587 0.000000 35 H 2.823776 7.125595 4.718066 3.491037 0.000000 36 H 7.845965 8.835639 8.538093 5.235862 5.212397 37 H 9.101414 8.414856 9.218435 5.622478 6.806243 38 H 10.990917 9.137106 10.836855 6.999339 8.928241 39 H 9.422664 7.413715 9.463009 4.996035 8.072218 40 H 7.124874 6.524729 7.563252 2.752563 5.623887 41 H 3.367021 5.155093 4.126703 3.169623 4.522567 42 H 3.386799 7.796580 4.662097 6.930444 6.062896 43 H 2.135600 7.883891 3.961970 6.556515 4.572114 44 H 2.821428 5.161005 2.696141 3.633568 2.562615 45 H 4.113744 4.605378 3.796702 2.539707 3.070195 46 H 4.259090 7.389742 6.180326 2.648088 3.061413 47 H 4.432742 8.586405 6.758382 3.889299 2.512508 48 H 3.076932 7.833390 5.641041 3.743039 2.474074 36 37 38 39 40 36 H 0.000000 37 H 2.336737 0.000000 38 H 4.727000 2.457419 0.000000 39 H 6.291810 4.957338 4.303450 0.000000 40 H 4.747395 4.298086 4.956554 2.472129 0.000000 41 H 8.219471 8.790376 10.065372 7.333190 5.455733 42 H 11.095147 12.212159 13.878899 11.571837 9.508057 43 H 9.719392 11.123906 13.085570 11.529335 9.238783 44 H 5.986074 7.000219 8.945369 8.242265 6.075897 45 H 4.836582 5.447311 7.241084 6.598753 4.561167 46 H 5.816479 6.899118 8.475789 6.380898 4.040773 47 H 5.392745 7.007385 8.908452 7.556154 5.157912 48 H 6.714154 8.125836 9.936828 8.085882 5.700303 41 42 43 44 45 41 H 0.000000 42 H 4.287895 0.000000 43 H 4.950472 2.518491 0.000000 44 H 4.475667 5.984469 4.538551 0.000000 45 H 4.538647 7.176810 6.087397 1.771991 0.000000 46 H 3.518060 6.436151 6.082917 4.762044 4.411209 47 H 4.911821 6.909404 6.006039 4.906859 4.852892 48 H 3.563750 5.172208 4.574020 4.424129 4.756204 46 47 48 46 H 0.000000 47 H 1.775958 0.000000 48 H 1.774627 1.771158 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2319134 0.0729720 0.0655455 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.4623442432 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4198889668 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-13308.chk" B after Tr= 0.000083 -0.000057 0.000037 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 7.77D-15 for 3650. Iteration 1 A*A^-1 deviation from orthogonality is 2.62D-15 for 3666 3478. Iteration 1 A^-1*A deviation from unit magnitude is 7.77D-15 for 3650. Iteration 1 A^-1*A deviation from orthogonality is 2.95D-15 for 3634 726. Error on total polarization charges = 0.01037 SCF Done: E(RwB97XD) = -1794.99735036 A.U. after 6 cycles NFock= 6 Conv=0.60D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000002477 0.000001575 0.000004862 2 9 0.000000115 0.000004090 -0.000001575 3 9 0.000001558 -0.000001041 -0.000001602 4 8 0.000003657 0.000010283 -0.000010730 5 7 0.000000545 -0.000000962 -0.000005780 6 7 -0.000000987 -0.000003746 -0.000007394 7 7 0.000009156 -0.000005532 -0.000004500 8 7 0.000008964 -0.000000565 -0.000003530 9 7 0.000009100 -0.000009275 0.000000077 10 6 0.000007027 0.000006516 0.000005138 11 6 -0.000003371 0.000000694 0.000001559 12 6 0.000002355 0.000005231 0.000001789 13 6 -0.000002853 -0.000001319 0.000004094 14 6 -0.000009136 0.000001423 -0.000003076 15 6 -0.000001973 -0.000003897 -0.000001025 16 6 -0.000001765 -0.000003048 0.000003737 17 6 0.000000496 0.000002905 0.000002253 18 6 0.000003267 0.000003407 -0.000009128 19 6 -0.000022898 0.000012787 -0.000008641 20 6 -0.000003261 -0.000000583 -0.000003066 21 6 -0.000001347 -0.000000187 0.000003992 22 6 0.000003000 -0.000002759 0.000005383 23 6 0.000009812 -0.000008579 -0.000000619 24 6 0.000002598 -0.000004314 -0.000000006 25 6 0.000003395 0.000001758 -0.000003313 26 6 0.000003804 0.000003085 0.000003612 27 6 -0.000006672 0.000002380 0.000004202 28 6 -0.000001031 -0.000000136 -0.000005024 29 6 -0.000003014 0.000002878 0.000007387 30 6 -0.000004629 0.000000142 0.000000648 31 6 0.000003204 -0.000000774 -0.000004299 32 1 0.000000849 -0.000003313 0.000000098 33 1 0.000002242 -0.000002658 0.000003679 34 1 -0.000005715 -0.000010021 0.000010598 35 1 0.000004291 -0.000003599 0.000002899 36 1 -0.000003289 0.000001697 0.000002503 37 1 0.000001718 -0.000000124 0.000001028 38 1 -0.000001445 -0.000000030 -0.000002593 39 1 -0.000002830 -0.000001920 -0.000002931 40 1 -0.000001016 -0.000001593 -0.000000037 41 1 0.000000720 -0.000003241 0.000000093 42 1 -0.000000059 0.000000559 -0.000001103 43 1 0.000000697 0.000001181 0.000001031 44 1 0.000003444 -0.000002595 0.000008243 45 1 -0.000001141 0.000002775 -0.000002096 46 1 -0.000002335 0.000001544 0.000000589 47 1 -0.000000628 0.000004097 0.000001071 48 1 -0.000002144 0.000004803 0.000001505 ------------------------------------------------------------------- Cartesian Forces: Max 0.000022898 RMS 0.000004656 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000016000 RMS 0.000003212 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 43 42 45 44 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 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= 8.29D-09 DEPred=-1.23D-10 R=-6.73D+01 Trust test=-6.73D+01 RLast= 1.05D-03 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 -1 -1 0 -1 -1 0 -1 -1 ITU= 0 0 -1 0 0 -1 0 -1 -1 0 0 -1 -1 -1 -1 0 0 -1 0 -1 ITU= 0 0 -1 0 -1 0 -1 0 -1 0 1 -1 0 0 0 0 0 -1 0 0 ITU= -1 -1 0 -1 -1 0 -1 -1 0 0 -1 0 -1 0 0 0 -1 0 0 0 ITU= -1 0 0 0 0 0 0 -1 0 1 -1 1 1 1 0 -1 0 0 Eigenvalues --- 0.00000 0.00006 0.00158 0.00217 0.00364 Eigenvalues --- 0.00501 0.00668 0.00851 0.00950 0.01264 Eigenvalues --- 0.01409 0.01741 0.01763 0.01882 0.02022 Eigenvalues --- 0.02040 0.02069 0.02103 0.02145 0.02153 Eigenvalues --- 0.02185 0.02206 0.02223 0.02239 0.02269 Eigenvalues --- 0.02286 0.02340 0.02398 0.02498 0.02677 Eigenvalues --- 0.02865 0.03045 0.03589 0.04080 0.04502 Eigenvalues --- 0.04689 0.04784 0.05159 0.05380 0.05410 Eigenvalues --- 0.05585 0.05868 0.06325 0.06437 0.06687 Eigenvalues --- 0.07133 0.07821 0.08368 0.09215 0.11009 Eigenvalues --- 0.12091 0.12564 0.13386 0.14514 0.15076 Eigenvalues --- 0.15173 0.15416 0.15579 0.15808 0.15870 Eigenvalues --- 0.15977 0.15992 0.16054 0.16421 0.16947 Eigenvalues --- 0.18036 0.18968 0.19031 0.20731 0.20859 Eigenvalues --- 0.21666 0.21962 0.22158 0.22515 0.22861 Eigenvalues --- 0.23343 0.23470 0.23785 0.24064 0.24502 Eigenvalues --- 0.24907 0.25119 0.25647 0.26113 0.27862 Eigenvalues --- 0.28122 0.29458 0.29711 0.30154 0.30527 Eigenvalues --- 0.31369 0.32250 0.33297 0.34307 0.34460 Eigenvalues --- 0.34483 0.34590 0.34758 0.34864 0.35439 Eigenvalues --- 0.35500 0.35529 0.35564 0.35605 0.35668 Eigenvalues --- 0.35842 0.36006 0.36120 0.36335 0.36524 Eigenvalues --- 0.37007 0.38310 0.39102 0.40206 0.41046 Eigenvalues --- 0.42337 0.42627 0.43167 0.44232 0.45220 Eigenvalues --- 0.45525 0.45989 0.46415 0.46753 0.47141 Eigenvalues --- 0.48275 0.48307 0.48788 0.50447 0.51358 Eigenvalues --- 0.52179 0.52578 0.53449 0.54310 0.58877 Eigenvalues --- 0.62840 0.65587 1.26437 Eigenvalue 1 is 2.02D-09 Eigenvector: D74 D76 D73 D18 D19 1 0.27809 0.26357 0.24583 -0.24295 -0.23719 D75 D65 D63 D67 D17 1 0.23131 -0.22846 -0.22323 -0.22012 -0.20930 Eigenvalue 2 is 5.61D-05 Eigenvector: D7 D5 D6 D61 D65 1 0.21824 0.20903 0.20748 -0.20634 -0.20195 D60 D63 D58 D67 D57 1 -0.20107 -0.19692 -0.19005 -0.18932 -0.18478 En-DIIS/RFO-DIIS IScMMF= 0 using points: 98 97 96 95 94 RFO step: Lambda=-5.11253661D-09. DidBck=T Rises=F RFO-DIIS coefs: 0.00663 -0.11971 0.19652 -0.10687 1.02344 Iteration 1 RMS(Cart)= 0.00017582 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 3.27539 0.00000 0.00000 0.00000 0.00000 3.27539 R2 3.24658 0.00000 -0.00001 0.00000 -0.00001 3.24657 R3 2.55986 0.00000 0.00000 0.00000 0.00000 2.55986 R4 2.54146 0.00000 0.00000 0.00000 0.00000 2.54146 R5 2.65407 0.00000 0.00000 0.00000 0.00000 2.65406 R6 1.84106 0.00001 0.00004 0.00000 0.00004 1.84110 R7 2.55559 0.00000 -0.00001 0.00000 -0.00001 2.55558 R8 2.54013 0.00000 0.00000 0.00000 -0.00001 2.54013 R9 2.73567 0.00000 0.00001 0.00001 0.00001 2.73569 R10 2.49454 0.00000 0.00000 0.00000 0.00001 2.49454 R11 2.56897 0.00000 0.00000 0.00000 0.00000 2.56897 R12 2.49729 0.00001 0.00001 0.00000 0.00001 2.49730 R13 2.46221 0.00000 0.00001 0.00000 0.00001 2.46222 R14 2.60717 0.00000 -0.00001 0.00000 -0.00001 2.60715 R15 2.19181 0.00001 0.00001 0.00000 0.00001 2.19182 R16 2.04249 0.00000 0.00000 0.00000 0.00000 2.04249 R17 2.04181 0.00000 -0.00001 0.00000 -0.00001 2.04180 R18 2.93578 0.00000 0.00001 0.00001 0.00002 2.93580 R19 2.06051 -0.00001 -0.00001 0.00000 -0.00001 2.06050 R20 2.06040 0.00000 -0.00001 0.00000 -0.00001 2.06039 R21 2.95520 0.00000 0.00002 0.00000 0.00002 2.95522 R22 2.88413 0.00000 0.00000 0.00000 0.00001 2.88414 R23 2.90171 0.00000 0.00000 0.00000 0.00000 2.90171 R24 2.84684 0.00000 0.00000 0.00000 0.00000 2.84684 R25 2.06381 -0.00001 -0.00002 0.00000 -0.00002 2.06379 R26 2.06364 0.00000 0.00000 0.00000 0.00000 2.06364 R27 2.06425 0.00000 -0.00001 0.00000 -0.00001 2.06424 R28 2.06411 0.00000 0.00000 0.00000 0.00000 2.06410 R29 2.58134 0.00000 0.00001 0.00000 0.00001 2.58135 R30 2.04048 0.00000 0.00001 0.00000 0.00001 2.04049 R31 2.78674 0.00000 -0.00001 0.00000 -0.00001 2.78673 R32 2.71263 -0.00002 -0.00004 -0.00001 -0.00005 2.71258 R33 2.64608 0.00000 0.00001 0.00000 0.00001 2.64609 R34 2.64535 0.00000 0.00000 0.00000 0.00001 2.64535 R35 2.61841 0.00000 0.00000 0.00000 0.00000 2.61841 R36 2.04922 0.00000 0.00000 0.00000 0.00000 2.04922 R37 2.64503 0.00000 0.00000 0.00000 0.00000 2.64503 R38 2.04821 0.00000 -0.00001 0.00000 -0.00001 2.04820 R39 2.64400 0.00000 0.00000 0.00000 0.00000 2.64400 R40 2.61939 0.00000 0.00000 0.00000 0.00000 2.61939 R41 2.04843 0.00000 0.00000 0.00000 0.00000 2.04843 R42 2.04765 0.00000 0.00000 0.00000 0.00000 2.04765 R43 2.63381 0.00000 -0.00001 0.00000 -0.00001 2.63380 R44 2.63594 0.00000 0.00000 0.00000 0.00000 2.63594 R45 2.61785 0.00000 0.00001 0.00000 0.00001 2.61786 R46 2.04399 0.00000 0.00001 0.00000 0.00001 2.04399 R47 2.61718 0.00000 0.00000 0.00000 0.00000 2.61718 R48 2.62747 0.00000 0.00000 0.00000 0.00000 2.62746 R49 2.04687 0.00000 0.00000 0.00000 0.00001 2.04688 R50 2.61597 0.00000 -0.00001 0.00000 -0.00001 2.61596 R51 2.04731 0.00000 0.00000 0.00000 0.00000 2.04730 A1 1.56333 0.00000 0.00000 0.00000 0.00000 1.56333 A2 1.86063 0.00000 0.00000 0.00000 0.00000 1.86064 A3 1.91280 0.00000 -0.00001 0.00000 0.00000 1.91280 A4 2.11300 0.00000 -0.00002 0.00000 -0.00002 2.11298 A5 2.25551 0.00000 0.00002 0.00000 0.00002 2.25554 A6 1.78836 0.00000 0.00001 0.00000 0.00001 1.78838 A7 1.78572 0.00000 0.00000 0.00000 0.00000 1.78572 A8 1.95768 -0.00001 -0.00002 -0.00001 -0.00002 1.95766 A9 2.00894 0.00000 -0.00001 0.00000 -0.00001 2.00893 A10 2.12278 0.00000 -0.00001 0.00000 -0.00001 2.12277 A11 2.15144 0.00000 0.00002 0.00000 0.00002 2.15146 A12 1.92893 0.00000 0.00000 0.00000 0.00000 1.92894 A13 2.14439 0.00000 -0.00002 0.00000 -0.00002 2.14437 A14 2.20984 0.00000 0.00001 0.00000 0.00002 2.20986 A15 1.95453 -0.00001 -0.00003 0.00000 -0.00003 1.95450 A16 1.90062 0.00000 0.00003 0.00000 0.00003 1.90065 A17 1.86028 0.00000 0.00000 0.00000 0.00000 1.86028 A18 1.93129 0.00001 0.00005 0.00000 0.00004 1.93133 A19 1.91787 0.00000 0.00000 0.00000 0.00000 1.91787 A20 1.89714 0.00000 -0.00005 0.00000 -0.00005 1.89709 A21 1.91357 0.00000 -0.00004 0.00000 -0.00004 1.91354 A22 1.92945 0.00000 0.00000 0.00000 0.00000 1.92945 A23 1.86965 0.00000 -0.00002 0.00002 0.00000 1.86965 A24 1.91496 0.00001 0.00005 0.00000 0.00005 1.91501 A25 1.90811 0.00000 -0.00001 -0.00001 -0.00002 1.90809 A26 1.92753 0.00000 0.00001 0.00000 0.00001 1.92754 A27 1.94413 0.00000 -0.00001 0.00000 -0.00001 1.94412 A28 1.92667 -0.00001 -0.00004 0.00000 -0.00005 1.92663 A29 1.88488 0.00000 0.00001 0.00001 0.00002 1.88490 A30 1.91480 0.00000 0.00003 0.00001 0.00004 1.91484 A31 1.90223 0.00000 0.00000 0.00000 -0.00001 1.90222 A32 1.88994 0.00000 0.00001 0.00000 0.00000 1.88994 A33 1.92284 0.00000 0.00001 0.00001 0.00001 1.92285 A34 1.92532 0.00000 -0.00001 0.00000 -0.00001 1.92531 A35 1.92881 0.00000 -0.00004 0.00000 -0.00004 1.92877 A36 1.89865 0.00000 0.00001 0.00000 0.00001 1.89867 A37 1.89666 0.00000 0.00002 0.00000 0.00002 1.89668 A38 1.89082 0.00000 0.00001 0.00000 0.00001 1.89083 A39 1.98476 0.00001 0.00001 0.00000 0.00001 1.98478 A40 2.14636 0.00000 0.00003 -0.00001 0.00002 2.14638 A41 2.15197 -0.00001 -0.00004 0.00000 -0.00004 2.15194 A42 1.92595 0.00000 0.00000 0.00000 -0.00001 1.92595 A43 2.10976 0.00000 -0.00003 0.00000 -0.00003 2.10973 A44 2.24726 0.00000 0.00003 0.00000 0.00003 2.24729 A45 1.99294 0.00000 0.00001 0.00001 0.00002 1.99295 A46 2.08174 0.00000 0.00001 0.00000 0.00001 2.08175 A47 2.20846 -0.00001 -0.00002 -0.00001 -0.00003 2.20843 A48 2.11337 0.00000 0.00000 0.00000 0.00000 2.11336 A49 2.09042 0.00000 0.00000 0.00000 0.00000 2.09043 A50 2.07939 0.00000 0.00000 0.00000 0.00000 2.07939 A51 2.10630 0.00000 0.00000 0.00000 0.00000 2.10630 A52 2.10028 0.00000 0.00001 0.00000 0.00001 2.10029 A53 2.07646 0.00000 -0.00001 0.00000 -0.00001 2.07645 A54 2.08794 0.00000 0.00000 0.00000 0.00000 2.08794 A55 2.09923 0.00000 -0.00002 0.00000 -0.00002 2.09921 A56 2.09597 0.00000 0.00002 0.00000 0.00003 2.09599 A57 2.09186 0.00000 -0.00001 0.00000 -0.00001 2.09185 A58 2.09286 0.00000 0.00000 0.00000 0.00000 2.09286 A59 2.09846 0.00000 0.00001 0.00000 0.00001 2.09847 A60 2.08789 0.00000 0.00000 0.00000 0.00000 2.08788 A61 2.09570 0.00000 0.00001 0.00000 0.00002 2.09572 A62 2.09959 0.00000 -0.00001 0.00000 -0.00001 2.09958 A63 2.10633 0.00000 0.00000 0.00000 0.00000 2.10633 A64 2.08526 0.00000 0.00001 0.00000 0.00000 2.08526 A65 2.09158 0.00000 -0.00001 0.00000 0.00000 2.09158 A66 2.09926 -0.00001 -0.00002 0.00001 -0.00001 2.09925 A67 2.13973 0.00001 0.00002 0.00000 0.00002 2.13975 A68 2.04378 0.00000 -0.00001 0.00000 -0.00001 2.04377 A69 2.09303 0.00000 0.00001 0.00000 0.00001 2.09304 A70 2.08884 0.00000 0.00000 0.00000 0.00000 2.08884 A71 2.10131 0.00000 -0.00001 0.00000 -0.00001 2.10130 A72 2.06890 0.00000 0.00000 0.00000 0.00000 2.06891 A73 2.07603 0.00000 0.00001 0.00000 0.00001 2.07604 A74 2.13825 0.00000 -0.00001 0.00000 -0.00001 2.13824 A75 2.06200 0.00000 0.00001 0.00000 0.00001 2.06201 A76 2.10256 0.00000 -0.00001 0.00000 -0.00001 2.10255 A77 2.11863 0.00000 0.00000 0.00000 0.00000 2.11863 A78 2.08164 0.00000 -0.00001 0.00000 -0.00001 2.08163 A79 2.11828 0.00000 0.00000 0.00000 0.00000 2.11828 A80 2.08326 0.00000 0.00001 0.00000 0.00001 2.08328 A81 2.08377 0.00000 0.00000 0.00000 0.00000 2.08376 A82 2.05170 -0.00001 -0.00001 0.00000 -0.00001 2.05169 A83 2.14767 0.00000 0.00001 0.00000 0.00001 2.14768 A84 3.14137 0.00001 0.00013 0.00002 0.00015 3.14152 A85 3.14186 0.00000 0.00003 0.00000 0.00003 3.14189 D1 0.00025 0.00000 0.00001 0.00001 0.00002 0.00027 D2 3.12749 0.00000 0.00013 -0.00001 0.00012 3.12761 D3 0.00808 0.00000 -0.00001 -0.00001 -0.00001 0.00806 D4 -3.11310 0.00000 0.00001 0.00000 0.00000 -3.11310 D5 1.26401 0.00001 0.00033 -0.00003 0.00030 1.26431 D6 -0.84940 0.00000 0.00029 -0.00002 0.00027 -0.84913 D7 -2.95042 0.00000 0.00029 -0.00003 0.00026 -2.95016 D8 0.00506 0.00000 0.00001 0.00000 0.00002 0.00508 D9 3.08664 0.00000 0.00003 0.00003 0.00006 3.08669 D10 -0.00611 0.00000 0.00002 -0.00001 0.00001 -0.00610 D11 -3.14015 0.00000 -0.00001 0.00000 0.00000 -3.14015 D12 -3.08132 0.00000 0.00001 -0.00004 -0.00003 -3.08135 D13 0.06782 0.00000 -0.00002 -0.00003 -0.00005 0.06778 D14 -1.58255 0.00000 -0.00011 0.00002 -0.00009 -1.58264 D15 2.55907 0.00000 -0.00017 0.00002 -0.00015 2.55892 D16 0.51532 0.00000 -0.00013 0.00002 -0.00011 0.51521 D17 1.48603 0.00000 -0.00010 0.00005 -0.00004 1.48598 D18 -0.65554 0.00000 -0.00015 0.00005 -0.00010 -0.65564 D19 -2.69929 0.00000 -0.00011 0.00005 -0.00006 -2.69935 D20 -0.00257 0.00000 -0.00005 0.00001 -0.00004 -0.00261 D21 3.13200 0.00000 -0.00001 0.00000 -0.00001 3.13199 D22 -0.00092 0.00000 0.00006 -0.00001 0.00005 -0.00087 D23 -3.13536 0.00000 0.00002 0.00000 0.00002 -3.13535 D24 0.00417 0.00000 -0.00004 0.00001 -0.00003 0.00413 D25 3.13786 0.00000 -0.00002 0.00000 -0.00002 3.13784 D26 -0.00852 0.00000 0.00000 -0.00002 -0.00002 -0.00854 D27 -3.13571 0.00000 -0.00013 0.00000 -0.00013 -3.13583 D28 0.01515 0.00000 0.00000 0.00001 0.00001 0.01516 D29 -3.13631 0.00000 0.00002 0.00000 0.00001 -3.13630 D30 0.95259 0.00000 0.00006 0.00001 0.00006 0.95266 D31 3.07472 0.00000 0.00007 0.00000 0.00007 3.07479 D32 -1.09219 0.00000 0.00011 -0.00001 0.00010 -1.09209 D33 3.07665 0.00000 0.00010 0.00001 0.00011 3.07677 D34 -1.08440 0.00000 0.00011 0.00001 0.00012 -1.08429 D35 1.03187 0.00000 0.00015 0.00000 0.00015 1.03201 D36 -1.11135 0.00000 0.00007 0.00001 0.00008 -1.11127 D37 1.01078 0.00000 0.00008 0.00000 0.00009 1.01086 D38 3.12705 0.00000 0.00012 -0.00001 0.00012 3.12716 D39 -1.04223 0.00000 -0.00007 -0.00002 -0.00008 -1.04231 D40 1.08955 0.00000 -0.00006 -0.00001 -0.00008 1.08948 D41 -3.13050 0.00000 -0.00007 -0.00002 -0.00009 -3.13058 D42 3.12837 0.00000 -0.00006 -0.00001 -0.00007 3.12831 D43 -1.02303 0.00000 -0.00005 -0.00001 -0.00006 -1.02309 D44 1.04011 0.00000 -0.00006 -0.00001 -0.00007 1.04004 D45 1.02383 0.00000 -0.00008 0.00000 -0.00008 1.02375 D46 -3.12757 0.00000 -0.00008 0.00000 -0.00007 -3.12764 D47 -1.06444 0.00000 -0.00008 0.00000 -0.00008 -1.06452 D48 -0.02874 0.00000 -0.00006 -0.00001 -0.00007 -0.02881 D49 -3.13842 0.00000 -0.00008 -0.00001 -0.00009 -3.13852 D50 2.04356 0.00000 -0.00012 -0.00001 -0.00012 2.04343 D51 -1.06612 -0.00001 -0.00014 -0.00001 -0.00015 -1.06627 D52 -2.13099 0.00000 -0.00006 -0.00002 -0.00007 -2.13106 D53 1.04251 0.00000 -0.00008 -0.00002 -0.00010 1.04242 D54 1.00708 0.00000 -0.00004 0.00003 -0.00001 1.00707 D55 3.10354 0.00000 -0.00003 0.00003 0.00000 3.10354 D56 -1.08912 0.00000 -0.00004 0.00002 -0.00002 -1.08914 D57 -1.13155 0.00000 0.00000 0.00003 0.00003 -1.13152 D58 0.96491 0.00000 0.00001 0.00003 0.00004 0.96495 D59 3.05544 0.00000 0.00000 0.00003 0.00002 3.05546 D60 3.08503 0.00000 -0.00003 0.00004 0.00001 3.08504 D61 -1.10170 0.00000 -0.00001 0.00004 0.00002 -1.10167 D62 0.98883 0.00000 -0.00003 0.00003 0.00000 0.98883 D63 2.36996 0.00000 -0.00027 0.00006 -0.00021 2.36975 D64 -0.78736 0.00000 -0.00013 0.00004 -0.00010 -0.78745 D65 -1.76428 0.00000 -0.00028 0.00006 -0.00023 -1.76450 D66 1.36159 0.00000 -0.00015 0.00004 -0.00011 1.36148 D67 0.30993 0.00000 -0.00027 0.00006 -0.00021 0.30971 D68 -2.84739 0.00000 -0.00013 0.00003 -0.00010 -2.84749 D69 -0.01467 0.00000 0.00001 0.00000 0.00001 -0.01466 D70 3.13765 0.00000 -0.00001 0.00001 0.00000 3.13765 D71 3.10446 0.00000 -0.00001 0.00000 -0.00002 3.10444 D72 -0.02641 0.00000 -0.00003 0.00001 -0.00002 -0.02643 D73 2.83178 0.00000 0.00018 -0.00006 0.00012 2.83190 D74 -0.30761 0.00000 0.00019 -0.00005 0.00014 -0.30746 D75 -0.32102 0.00000 0.00020 -0.00008 0.00012 -0.32090 D76 2.82277 0.00000 0.00022 -0.00007 0.00015 2.82292 D77 3.13258 0.00000 0.00001 0.00000 0.00001 3.13259 D78 -0.02755 0.00000 0.00000 0.00000 0.00001 -0.02754 D79 -0.01120 0.00000 -0.00001 -0.00001 -0.00001 -0.01121 D80 3.11186 0.00000 -0.00001 -0.00001 -0.00001 3.11184 D81 -3.13624 0.00000 0.00001 -0.00001 0.00000 -3.13624 D82 -0.00112 0.00000 -0.00002 0.00000 -0.00002 -0.00115 D83 0.00751 0.00000 0.00002 0.00000 0.00002 0.00753 D84 -3.14056 0.00000 -0.00001 0.00001 0.00000 -3.14056 D85 0.00728 0.00000 -0.00001 0.00001 0.00000 0.00729 D86 3.13921 0.00000 0.00000 0.00000 0.00000 3.13920 D87 -3.11602 0.00000 -0.00001 0.00001 0.00000 -3.11602 D88 0.01590 0.00000 0.00000 0.00000 0.00000 0.01590 D89 3.13798 0.00000 0.00000 -0.00002 -0.00003 3.13796 D90 0.00040 0.00000 0.00001 -0.00001 0.00000 0.00040 D91 0.00604 0.00000 -0.00001 -0.00001 -0.00002 0.00602 D92 -3.13154 0.00000 0.00000 0.00001 0.00001 -3.13154 D93 3.14158 0.00000 0.00002 0.00001 0.00003 -3.14157 D94 0.00315 0.00000 0.00002 0.00001 0.00003 0.00318 D95 -0.00402 0.00000 0.00001 0.00000 0.00001 -0.00402 D96 3.14073 0.00000 0.00001 0.00000 0.00001 3.14074 D97 0.00001 0.00000 -0.00003 0.00001 -0.00002 -0.00001 D98 -3.13508 0.00000 0.00001 -0.00001 0.00000 -3.13508 D99 3.13843 0.00000 -0.00002 0.00001 -0.00002 3.13841 D100 0.00334 0.00000 0.00001 -0.00001 0.00000 0.00334 D101 -3.10966 0.00000 0.00000 0.00000 0.00000 -3.10965 D102 0.02719 0.00000 0.00001 0.00000 0.00001 0.02720 D103 0.00173 0.00000 0.00002 0.00000 0.00003 0.00176 D104 3.13858 0.00000 0.00003 0.00000 0.00004 3.13861 D105 -0.02219 0.00000 0.00004 0.00002 0.00006 -0.02212 D106 3.10869 0.00000 0.00003 0.00000 0.00003 3.10872 D107 -3.13282 0.00000 0.00002 0.00002 0.00004 -3.13278 D108 -0.00194 0.00000 0.00001 0.00000 0.00000 -0.00194 D109 3.13920 0.00000 -0.00003 0.00000 -0.00003 3.13917 D110 -0.00041 0.00000 -0.00002 0.00000 -0.00002 -0.00043 D111 0.00239 0.00000 -0.00004 0.00000 -0.00004 0.00235 D112 -3.13722 0.00000 -0.00003 0.00000 -0.00003 -3.13725 D113 -3.14042 0.00000 -0.00001 0.00000 0.00000 -3.14042 D114 0.00060 0.00000 0.00002 0.00000 0.00002 0.00062 D115 -0.00081 0.00000 -0.00002 0.00000 -0.00002 -0.00083 D116 3.14020 0.00000 0.00001 0.00000 0.00001 3.14022 D117 0.00064 0.00000 0.00004 0.00000 0.00005 0.00069 D118 3.14115 0.00000 0.00001 -0.00001 0.00001 3.14115 D119 -3.14037 0.00000 0.00002 0.00000 0.00002 -3.14035 D120 0.00013 0.00000 -0.00001 -0.00001 -0.00002 0.00011 D121 3.13182 0.00000 -0.00005 -0.00002 -0.00008 3.13174 D122 0.00076 0.00000 -0.00004 0.00000 -0.00004 0.00072 D123 -0.00871 0.00000 -0.00002 -0.00002 -0.00004 -0.00875 D124 -3.13977 0.00000 -0.00001 0.00001 -0.00001 -3.13977 Item Value Threshold Converged? Maximum Force 0.000016 0.000002 NO RMS Force 0.000003 0.000001 NO Maximum Displacement 0.000702 0.000006 NO RMS Displacement 0.000176 0.000004 NO Predicted change in Energy=-8.269987D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992927 7.927593 6.677202 2 9 0 -2.007002 10.812343 2.835691 3 9 0 2.412016 9.469472 -0.000137 4 8 0 1.072977 8.393386 4.471208 5 7 0 1.117289 11.169661 5.084443 6 7 0 2.151810 10.906477 5.914724 7 7 0 2.699672 12.550864 4.462438 8 7 0 -0.511383 7.358183 6.486217 9 7 0 3.789849 4.282023 11.978601 10 6 0 3.071549 11.759279 5.503198 11 6 0 1.464091 12.145322 4.227339 12 6 0 -0.104860 10.396114 5.145315 13 6 0 -0.064476 9.168998 4.193425 14 6 0 -1.365207 8.319443 4.372151 15 6 0 -1.373803 7.104257 3.433503 16 6 0 -1.499390 7.859288 5.800344 17 6 0 -2.209285 7.235580 8.040501 18 6 0 -0.890956 7.007076 7.765308 19 6 0 2.997874 4.744342 11.268452 20 6 0 0.109675 6.428968 8.681384 21 6 0 -0.108388 6.398502 10.064214 22 6 0 0.832839 5.843681 10.916362 23 6 0 2.017520 5.316221 10.389628 24 6 0 2.251274 5.348921 9.010537 25 6 0 1.300582 5.902562 8.167331 26 6 0 0.062462 9.652376 2.751351 27 6 0 1.187979 9.325458 1.997116 28 6 0 1.313246 9.799697 0.701551 29 6 0 0.352920 10.600292 0.105810 30 6 0 -0.775613 10.932592 0.846879 31 6 0 -0.899267 10.457742 2.141305 32 1 0 4.042629 11.816590 5.974289 33 1 0 0.794609 12.524754 3.468885 34 1 0 0.904673 7.946503 5.320426 35 1 0 -2.219798 8.957052 4.135854 36 1 0 -2.757810 7.021930 8.945707 37 1 0 -1.011554 6.825652 10.485822 38 1 0 0.658266 5.825572 11.985920 39 1 0 3.169986 4.940413 8.605438 40 1 0 1.475390 5.924199 7.098175 41 1 0 1.961296 8.705431 2.430107 42 1 0 0.485413 10.953842 -0.909418 43 1 0 -1.558939 11.555875 0.432582 44 1 0 -0.946184 11.045149 4.900716 45 1 0 -0.210255 10.061405 6.177616 46 1 0 -0.494656 6.482302 3.614628 47 1 0 -2.270436 6.502933 3.599887 48 1 0 -1.365060 7.426688 2.389936 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.904186 0.000000 3 F 8.727981 5.419682 0.000000 4 O 4.649188 4.244119 4.789981 0.000000 5 N 5.471907 3.865974 5.515425 2.843541 0.000000 6 N 5.993616 5.175425 6.092477 3.092450 1.352356 7 N 7.660645 5.274613 5.430681 4.464397 2.190558 8 N 2.553186 5.243514 7.421361 2.764436 4.375490 9 N 9.348853 12.642838 13.126241 8.980292 10.105026 10 C 7.268973 5.814117 5.997074 4.048275 2.083779 11 C 6.607274 3.970139 5.092180 3.780142 1.344177 12 C 4.096487 3.020887 5.802500 2.419223 1.447663 13 C 4.035599 2.883996 4.879473 1.404470 2.488601 14 C 2.848908 2.997859 5.891255 2.441316 3.846283 15 C 3.717664 3.808966 5.631746 2.953882 5.045657 16 C 1.733262 4.215136 7.178954 2.944306 4.279965 17 C 1.718011 6.318560 9.539317 4.985340 5.939813 18 C 2.539607 6.326669 8.790629 4.077988 5.342958 19 C 8.191603 11.531734 12.233200 7.951306 9.113907 20 C 3.986071 7.606999 9.482312 4.744731 6.035515 21 C 4.704310 8.679762 10.820095 6.054495 7.004596 22 C 6.078623 9.901998 11.610776 6.935321 7.903054 23 C 6.760617 10.171829 11.196086 6.737121 7.950985 24 C 6.292507 9.279581 9.909442 5.591302 7.112043 25 C 4.975485 7.966960 8.981407 4.462884 6.105745 26 C 5.265223 2.373883 3.622782 2.358836 2.976261 27 C 6.429401 3.622422 2.346919 2.646340 3.596897 28 C 7.599756 4.074807 1.344883 4.030602 4.596187 29 C 7.843545 3.614755 2.351564 4.944251 5.069046 30 C 6.923811 2.342253 3.608204 4.795895 4.647174 31 C 5.599948 1.354619 4.065347 3.685072 3.638047 32 H 8.069537 6.888929 6.622812 4.774559 3.125373 33 H 6.765546 3.343996 4.897435 4.260322 2.133173 34 H 4.127042 4.781715 5.735845 0.974270 3.238772 35 H 2.848852 2.275481 6.230787 3.357462 4.114804 36 H 2.453899 7.229332 10.618178 6.047889 6.865088 37 H 4.432347 8.683843 11.343102 6.555810 7.251020 38 H 6.777329 10.756311 12.649870 7.952141 8.740731 39 H 7.114973 9.724750 9.754118 5.780340 7.444092 40 H 4.914943 7.361371 7.989510 3.627640 5.630118 41 H 6.571694 4.511205 2.587083 2.247793 3.718908 42 H 8.877715 4.500888 2.596526 5.987679 6.030937 43 H 7.363153 2.555100 4.506530 5.765312 5.380629 44 H 4.130885 2.333209 6.146432 3.360556 2.075375 45 H 3.542033 3.867903 6.737309 2.709391 2.045883 46 H 4.208276 4.652224 5.517105 2.615997 5.170112 47 H 3.467205 4.384565 6.609530 3.938454 5.954741 48 H 4.613188 3.474687 4.914440 3.348166 5.237582 6 7 8 9 10 6 N 0.000000 7 N 2.261260 0.000000 8 N 4.473209 6.431990 0.000000 9 N 9.128919 11.227418 7.624279 0.000000 10 C 1.320055 1.359441 5.759634 9.917467 0.000000 11 C 2.203398 1.321513 5.649932 11.283735 2.088245 12 C 2.438241 3.602036 3.345490 9.962161 3.475035 13 C 3.300550 4.376060 2.955617 9.967312 4.273139 14 C 4.630517 5.868246 2.474331 10.036605 5.726826 15 C 5.748329 6.878767 3.182344 10.375307 6.761215 16 C 4.757069 6.436847 1.302953 8.885028 6.015955 17 C 6.083878 8.071719 2.305147 7.760267 7.401958 18 C 5.280948 7.384791 1.379647 6.862047 6.588021 19 C 8.206713 10.361107 6.482038 1.159859 9.080360 20 C 5.645601 7.873068 2.463313 5.387457 6.876466 21 C 6.530590 8.781609 3.726319 4.831212 7.723523 22 C 7.237954 9.493393 4.871020 3.508708 8.325172 23 C 7.161966 9.377471 5.079525 2.595294 8.154825 24 C 6.362420 8.529610 4.247541 3.509257 7.353025 25 C 5.553197 7.738449 2.868483 4.832015 6.673460 26 C 3.993129 4.275971 4.420616 11.308238 4.589805 27 C 4.333156 4.332005 5.187488 11.481986 4.665182 28 C 5.394935 4.861622 6.538549 12.796489 5.476076 29 C 6.088780 5.319040 7.208876 13.881504 6.153535 30 C 5.852652 5.269599 6.681942 13.747317 6.096340 31 C 4.873307 4.766673 5.351259 12.525961 5.363179 32 H 2.099297 2.151368 6.393629 9.637704 1.080837 33 H 3.231554 2.148743 6.123999 12.220038 3.147830 34 H 3.266495 5.015806 1.926241 8.129203 4.389308 35 H 5.106427 6.101093 3.316514 10.930710 6.141699 36 H 6.955640 8.969555 3.347923 7.718637 8.262855 37 H 6.896009 9.101231 4.065784 5.634883 8.114121 38 H 8.056407 10.295614 5.827839 3.491333 9.113644 39 H 6.623485 8.677823 4.887657 3.492267 7.492031 40 H 5.165384 7.235928 2.525485 5.645530 6.256184 41 H 4.125949 4.411680 4.937737 10.681005 4.472420 42 H 7.024815 6.025799 8.283585 14.884001 6.961211 43 H 6.651711 5.946891 7.440732 14.657046 6.869784 44 H 3.262669 3.968820 4.036902 10.875032 4.124942 45 H 2.522422 4.196060 2.737393 9.113369 3.756043 46 H 5.645135 6.910134 3.002245 9.651645 6.643117 47 H 6.656270 7.875496 3.486635 10.576499 7.732307 48 H 6.074655 6.861085 4.184850 11.331570 6.938821 11 12 13 14 15 11 C 0.000000 12 C 2.522700 0.000000 13 C 3.346068 1.553558 0.000000 14 C 4.760593 2.549278 1.563837 0.000000 15 C 5.839191 3.921332 2.560268 1.535517 0.000000 16 C 5.443037 2.968041 2.521212 1.506480 2.487525 17 C 7.220766 4.774902 4.810230 3.917144 4.683984 18 C 6.668211 4.355214 4.256210 3.668888 4.359716 19 C 10.329776 8.891698 8.888846 8.909365 9.277240 20 C 7.372222 5.318652 5.261166 4.931396 5.495178 21 C 8.340728 6.338492 6.491821 6.137523 6.787171 22 C 9.211525 7.410055 7.553860 7.333997 7.902627 23 C 9.215026 7.603461 7.587590 7.528095 7.942658 24 C 8.348036 6.779784 6.569647 6.589201 6.879368 25 C 7.383923 5.594627 5.322116 5.229831 5.568261 26 C 3.218367 2.512411 1.526219 2.538098 3.003514 27 C 3.605796 3.567758 2.533159 3.629272 3.682346 28 C 4.237440 4.702529 3.806452 4.778971 4.684996 29 C 4.539694 5.064372 4.351025 5.133800 5.126146 30 C 4.232552 4.383408 3.849071 4.427608 4.658820 31 C 3.575601 3.107886 2.562993 3.125075 3.625027 32 H 3.131894 4.461682 5.200917 6.636382 7.615735 33 H 1.080475 2.854920 3.538938 4.813038 5.838240 34 H 4.374685 2.655262 1.924546 2.488105 3.075924 35 H 4.872830 2.750069 2.166483 1.092111 2.154496 36 H 8.144727 5.732909 5.869253 4.953817 5.683894 37 H 8.578830 6.487782 6.781039 6.303448 7.067111 38 H 10.039132 8.262329 8.510219 8.263372 8.883027 39 H 8.601660 7.243048 6.914372 7.064456 7.216451 40 H 6.851583 5.129218 4.619251 4.608405 4.789600 41 H 3.912813 3.807855 2.725424 3.871194 3.833203 42 H 5.363181 6.108950 5.433879 6.185452 6.094009 43 H 4.887366 5.066483 4.698355 5.102179 5.371844 44 H 2.733723 1.090367 2.190345 2.807923 4.226843 45 H 3.309037 1.090314 2.180518 2.761892 4.198657 46 H 6.023446 4.220530 2.781797 2.169513 1.092032 47 H 6.795362 4.715393 3.510904 2.171529 1.092348 48 H 5.800487 4.242370 2.824842 2.173979 1.092277 16 17 18 19 20 16 C 0.000000 17 C 2.431310 0.000000 18 C 2.226554 1.365993 0.000000 19 C 7.734887 6.613656 5.702191 0.000000 20 C 3.596567 2.537505 1.474675 4.227597 0.000000 21 C 4.716924 3.034779 2.503546 3.719583 1.400250 22 C 5.972907 4.411631 3.775461 2.453547 2.420879 23 C 6.316437 5.202712 4.266764 1.435435 2.792163 24 C 5.538481 4.939336 3.764796 2.453794 2.421010 25 C 4.155869 3.756619 2.486848 3.720111 1.399861 26 C 3.866640 6.243144 5.748598 10.258969 6.749657 27 C 4.882228 7.240960 6.555068 10.498572 7.364226 28 C 6.137898 8.534817 7.909103 11.834440 8.745749 29 C 6.585733 8.991413 8.551394 12.879926 9.539370 30 C 5.874169 8.214104 7.955353 12.694204 9.079968 31 C 4.527767 6.848284 6.598225 11.451439 7.747362 32 H 6.812083 8.021304 7.118949 8.895862 7.198816 33 H 5.697781 7.609101 7.193410 11.234875 8.049713 34 H 2.453048 4.195349 3.175572 7.072081 3.772396 35 H 2.120047 4.267299 4.329106 9.790045 5.699078 36 H 3.489713 1.079779 2.208779 6.611388 2.940058 37 H 4.822872 2.753579 2.729222 4.584744 2.161137 38 H 6.859506 5.077135 4.648613 2.675366 3.403674 39 H 6.179924 5.875671 4.633376 2.675763 3.403978 40 H 3.778658 4.023000 2.686501 4.593607 2.150935 41 H 4.904162 7.143579 6.283639 9.740690 6.905740 42 H 7.650922 10.059220 9.629238 13.898592 10.611274 43 H 6.517758 8.773160 8.654863 13.585934 9.854552 44 H 3.356349 5.095733 4.951259 9.787942 6.059489 45 H 2.579442 3.930871 3.508994 8.029935 4.423325 46 H 2.771811 4.805802 4.202451 8.590652 5.102948 47 H 2.697447 4.501062 4.416770 9.468613 5.611774 48 H 3.440358 5.716478 5.412529 10.249791 6.538547 21 22 23 24 25 21 C 0.000000 22 C 1.385602 0.000000 23 C 2.407636 1.399690 0.000000 24 C 2.789241 2.426709 1.399143 0.000000 25 C 2.414398 2.789162 2.407571 1.386121 0.000000 26 C 8.005926 9.042513 8.998209 7.904937 6.702752 27 C 8.679039 9.581328 9.337900 8.132129 7.056943 28 C 10.062238 10.964635 10.698429 9.472516 8.421739 29 C 10.818394 11.820479 11.681148 10.510700 9.378425 30 C 10.293805 11.396430 11.419688 10.343343 9.121447 31 C 8.937304 10.064362 10.147793 9.122078 7.867781 32 H 7.957016 8.390619 8.114868 7.366037 6.877789 33 H 9.046808 10.005155 10.067529 9.182830 8.135406 34 H 5.091770 5.978422 5.818386 4.709319 3.526940 35 H 6.793355 8.061449 8.385714 7.534695 6.162450 36 H 2.942644 4.261984 5.272392 5.281485 4.281284 37 H 1.084398 2.133405 3.385694 3.873403 3.401980 38 H 2.146849 1.083862 2.157581 3.408485 3.872998 39 H 3.873214 3.408595 2.157022 1.083981 2.147636 40 H 3.395689 3.872714 3.390753 2.142445 1.083569 41 H 8.239241 9.026603 8.651235 7.392720 6.419373 42 H 11.896399 12.887340 12.720006 11.529914 10.419563 43 H 11.021385 12.176183 12.282797 11.252792 9.998158 44 H 6.996780 8.149122 8.469492 7.717602 6.493452 45 H 5.341617 6.429071 6.724640 6.024290 4.851553 46 H 6.461686 7.448853 7.319248 6.159588 4.928091 47 H 6.817102 7.974694 8.117600 7.145120 5.828736 48 H 7.844165 8.946318 8.938175 7.824790 6.542698 26 27 28 29 30 26 C 0.000000 27 C 1.393749 0.000000 28 C 2.405794 1.385310 0.000000 29 C 2.825208 2.428902 1.384949 0.000000 30 C 2.443018 2.785968 2.380736 1.390394 0.000000 31 C 1.394881 2.378961 2.720501 2.394062 1.384309 32 H 5.559936 5.492965 6.270499 7.037925 7.091350 33 H 3.049828 3.543492 3.918298 3.899861 3.446083 34 H 3.196790 3.609179 4.993522 5.877010 5.634954 35 H 2.758448 4.040158 4.998689 5.055727 4.099486 36 H 7.296795 8.316154 9.604977 10.031206 9.209419 37 H 8.304572 9.118394 10.487211 11.128987 10.480069 38 H 10.013824 10.597452 11.981638 12.807349 12.337580 39 H 8.132013 8.174772 9.462112 10.593100 10.567365 40 H 5.898351 6.137750 7.480813 8.486398 8.320440 41 H 2.146037 1.081635 2.145995 3.402900 3.867497 42 H 3.908188 3.404875 2.147691 1.083161 2.162225 43 H 3.410123 3.868862 3.377270 2.162204 1.083386 44 H 2.752627 3.992854 4.928404 4.987655 4.058985 45 H 3.461354 4.469145 5.690065 6.121634 5.430962 46 H 3.332416 3.678470 4.770705 5.476132 5.248281 47 H 4.010164 4.743012 5.666726 5.989902 5.425443 48 H 2.668731 3.205876 3.956657 4.270884 3.875543 31 32 33 34 35 31 C 0.000000 32 H 6.400044 0.000000 33 H 2.983994 4.162713 0.000000 34 H 4.434786 5.025125 4.939706 0.000000 35 H 2.823845 7.125644 4.718050 3.490951 0.000000 36 H 7.845946 8.835386 8.537935 5.235578 5.212373 37 H 9.101409 8.414758 9.218427 5.622237 6.806233 38 H 10.990875 9.137062 10.836859 6.999133 8.928211 39 H 9.422566 7.413923 9.463024 4.995951 8.072196 40 H 7.124785 6.524883 7.563235 2.752421 5.623874 41 H 3.367019 5.154851 4.126432 3.169600 4.522658 42 H 3.386792 7.796380 4.661856 6.930427 6.063012 43 H 2.135603 7.883912 3.961951 6.556522 4.572182 44 H 2.821630 5.161001 2.696244 3.633653 2.562666 45 H 4.113833 4.605327 3.796718 2.539813 3.070285 46 H 4.258933 7.389830 6.180183 2.647971 3.061401 47 H 4.432616 8.586473 6.758253 3.889147 2.512473 48 H 3.076698 7.833385 5.640795 3.742948 2.474029 36 37 38 39 40 36 H 0.000000 37 H 2.336640 0.000000 38 H 4.726916 2.457387 0.000000 39 H 6.291841 4.957343 4.303475 0.000000 40 H 4.747459 4.298100 4.956558 2.472111 0.000000 41 H 8.219317 8.790105 10.065040 7.332871 5.455475 42 H 11.095130 12.212058 13.878716 11.571549 9.507834 43 H 9.719426 11.123951 13.085564 11.529209 9.238672 44 H 5.985835 7.000131 8.945297 8.242307 6.075934 45 H 4.836400 5.447276 7.241063 6.598856 4.561282 46 H 5.816655 6.899159 8.475792 6.380847 4.040750 47 H 5.393022 7.007498 8.908516 7.556137 5.157923 48 H 6.714292 8.125859 9.936816 8.085831 5.700275 41 42 43 44 45 41 H 0.000000 42 H 4.287891 0.000000 43 H 4.950475 2.518488 0.000000 44 H 4.475671 5.984602 4.538781 0.000000 45 H 4.538515 7.176799 6.087513 1.771953 0.000000 46 H 3.518109 6.436007 6.082702 4.762087 4.411323 47 H 4.911918 6.909351 6.005853 4.906885 4.853014 48 H 3.563908 5.172118 4.573731 4.424108 4.756240 46 47 48 46 H 0.000000 47 H 1.775962 0.000000 48 H 1.774637 1.771161 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2319103 0.0729737 0.0655470 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.4761548591 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4336988071 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-13308.chk" B after Tr= 0.000019 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= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 6.66D-15 for 3643. Iteration 1 A*A^-1 deviation from orthogonality is 2.04D-15 for 1364 734. Iteration 1 A^-1*A deviation from unit magnitude is 6.22D-15 for 3635. Iteration 1 A^-1*A deviation from orthogonality is 2.09D-15 for 3660 3590. Error on total polarization charges = 0.01037 SCF Done: E(RwB97XD) = -1794.99735037 A.U. after 6 cycles NFock= 6 Conv=0.52D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000134 0.000003155 0.000001096 2 9 -0.000000821 0.000001682 0.000000559 3 9 -0.000001414 -0.000000622 -0.000000855 4 8 0.000000106 0.000000363 -0.000002944 5 7 -0.000001544 -0.000002725 0.000000508 6 7 0.000003088 -0.000000901 -0.000000168 7 7 0.000004062 -0.000002570 -0.000001392 8 7 -0.000002622 0.000002246 0.000000343 9 7 -0.000001991 -0.000002197 -0.000002511 10 6 -0.000000065 -0.000000865 -0.000000520 11 6 0.000001710 -0.000000145 0.000001729 12 6 0.000003043 -0.000000605 -0.000000614 13 6 -0.000000930 0.000002576 0.000002097 14 6 0.000000956 0.000000787 0.000001369 15 6 -0.000002127 0.000001358 0.000000983 16 6 -0.000000449 -0.000000778 -0.000000866 17 6 0.000000237 0.000001454 0.000000443 18 6 -0.000000720 -0.000001647 0.000001946 19 6 0.000003775 -0.000004911 -0.000000563 20 6 0.000001122 0.000000358 0.000001091 21 6 0.000001194 -0.000001582 -0.000001265 22 6 0.000000189 -0.000000055 -0.000001683 23 6 -0.000001875 -0.000000250 -0.000001124 24 6 -0.000001547 -0.000001634 -0.000001517 25 6 -0.000000187 -0.000000624 0.000000167 26 6 0.000001773 -0.000001389 0.000001060 27 6 -0.000000427 -0.000000409 -0.000000615 28 6 -0.000002376 0.000000398 0.000001205 29 6 0.000000128 -0.000000035 -0.000000543 30 6 0.000000307 0.000001400 0.000000151 31 6 -0.000000282 0.000003372 0.000002220 32 1 0.000002187 -0.000002430 -0.000001238 33 1 0.000001241 0.000000636 -0.000000708 34 1 -0.000000802 0.000000271 -0.000001965 35 1 -0.000000425 0.000002399 0.000000773 36 1 0.000000971 0.000001337 0.000000748 37 1 0.000000853 0.000000088 0.000000359 38 1 0.000001217 -0.000001547 -0.000000387 39 1 -0.000000748 -0.000002431 -0.000001187 40 1 -0.000001077 -0.000001241 -0.000000811 41 1 -0.000001364 -0.000000580 -0.000000082 42 1 -0.000000884 0.000000696 0.000000492 43 1 -0.000000561 0.000002001 0.000001421 44 1 0.000001561 0.000001627 0.000000732 45 1 0.000001128 0.000000106 0.000000886 46 1 -0.000001877 0.000001106 -0.000000115 47 1 -0.000002096 0.000001507 0.000000781 48 1 -0.000001768 0.000001251 0.000000516 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004911 RMS 0.000001503 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000003566 RMS 0.000000759 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 43 42 45 44 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 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= -7.80D-09 DEPred=-8.27D-09 R= 9.44D-01 Trust test= 9.44D-01 RLast= 9.41D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 -1 -1 0 -1 -1 0 -1 ITU= -1 0 0 -1 0 0 -1 0 -1 -1 0 0 -1 -1 -1 -1 0 0 -1 0 ITU= -1 0 0 -1 0 -1 0 -1 0 -1 0 1 -1 0 0 0 0 0 -1 0 ITU= 0 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 0 -1 0 0 0 -1 0 0 ITU= 0 -1 0 0 0 0 0 0 -1 0 1 -1 1 1 1 0 -1 0 0 Eigenvalues --- 0.00000 0.00091 0.00173 0.00286 0.00338 Eigenvalues --- 0.00464 0.00690 0.00730 0.00938 0.01048 Eigenvalues --- 0.01384 0.01596 0.01726 0.01846 0.01968 Eigenvalues --- 0.02056 0.02091 0.02128 0.02147 0.02169 Eigenvalues --- 0.02194 0.02211 0.02239 0.02245 0.02267 Eigenvalues --- 0.02312 0.02379 0.02424 0.02471 0.02588 Eigenvalues --- 0.02892 0.03085 0.03332 0.04171 0.04572 Eigenvalues --- 0.04692 0.04896 0.05146 0.05287 0.05496 Eigenvalues --- 0.05622 0.05857 0.06031 0.06504 0.06906 Eigenvalues --- 0.07221 0.07818 0.08183 0.09228 0.10899 Eigenvalues --- 0.11885 0.12796 0.13786 0.14691 0.15109 Eigenvalues --- 0.15169 0.15367 0.15587 0.15772 0.15924 Eigenvalues --- 0.15988 0.15994 0.16053 0.16193 0.16703 Eigenvalues --- 0.18064 0.19294 0.19961 0.20354 0.21097 Eigenvalues --- 0.21787 0.21846 0.21970 0.22238 0.22702 Eigenvalues --- 0.23033 0.23329 0.23635 0.23969 0.24794 Eigenvalues --- 0.24997 0.25196 0.25452 0.25877 0.27232 Eigenvalues --- 0.28865 0.29154 0.29950 0.30578 0.30628 Eigenvalues --- 0.31022 0.32176 0.33591 0.34323 0.34465 Eigenvalues --- 0.34516 0.34585 0.34741 0.34963 0.35239 Eigenvalues --- 0.35464 0.35526 0.35554 0.35588 0.35670 Eigenvalues --- 0.35795 0.36007 0.36261 0.36410 0.36666 Eigenvalues --- 0.37297 0.38297 0.38631 0.39535 0.41006 Eigenvalues --- 0.42664 0.43284 0.43451 0.44256 0.45171 Eigenvalues --- 0.45533 0.46536 0.46851 0.47147 0.47768 Eigenvalues --- 0.48242 0.48532 0.49029 0.49955 0.51374 Eigenvalues --- 0.52218 0.52920 0.53506 0.54590 0.58941 Eigenvalues --- 0.63444 0.66014 1.26468 Eigenvalue 1 is 9.00D-09 Eigenvector: D18 D15 D19 D16 D17 1 -0.29882 -0.27990 -0.26559 -0.24668 -0.24293 D14 D30 D31 D121 D7 1 -0.22401 -0.19890 -0.17597 -0.15842 -0.15838 En-DIIS/RFO-DIIS IScMMF= 0 using points: 99 98 97 96 95 RFO step: Lambda=-2.99707030D-10. DidBck=T Rises=F RFO-DIIS coefs: 0.02751 0.00525 0.41047 0.28320 0.27357 Iteration 1 RMS(Cart)= 0.00004459 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27539 0.00000 0.00000 0.00000 0.00000 3.27539 R2 3.24657 0.00000 0.00000 0.00000 0.00000 3.24657 R3 2.55986 0.00000 0.00000 0.00000 0.00000 2.55986 R4 2.54146 0.00000 0.00000 0.00000 0.00000 2.54146 R5 2.65406 0.00000 0.00000 0.00000 0.00000 2.65407 R6 1.84110 0.00000 0.00000 0.00000 -0.00001 1.84110 R7 2.55558 0.00000 0.00000 0.00000 0.00000 2.55559 R8 2.54013 0.00000 0.00000 0.00000 0.00000 2.54013 R9 2.73569 0.00000 -0.00001 0.00000 -0.00001 2.73568 R10 2.49454 0.00000 0.00000 0.00000 0.00000 2.49454 R11 2.56897 0.00000 0.00000 0.00000 0.00000 2.56897 R12 2.49730 0.00000 0.00000 0.00000 0.00000 2.49730 R13 2.46222 0.00000 0.00000 0.00000 0.00000 2.46222 R14 2.60715 0.00000 0.00000 0.00000 0.00000 2.60716 R15 2.19182 0.00000 0.00000 0.00000 0.00000 2.19181 R16 2.04249 0.00000 0.00000 0.00000 0.00000 2.04249 R17 2.04180 0.00000 0.00000 0.00000 0.00000 2.04181 R18 2.93580 0.00000 -0.00001 0.00000 -0.00001 2.93579 R19 2.06050 0.00000 0.00000 0.00000 0.00000 2.06050 R20 2.06039 0.00000 0.00000 0.00000 0.00000 2.06040 R21 2.95522 0.00000 0.00000 0.00000 0.00000 2.95522 R22 2.88414 0.00000 0.00000 0.00000 0.00000 2.88413 R23 2.90171 0.00000 0.00000 0.00000 0.00000 2.90171 R24 2.84684 0.00000 0.00000 0.00000 0.00000 2.84683 R25 2.06379 0.00000 0.00000 0.00000 0.00000 2.06379 R26 2.06364 0.00000 0.00000 0.00000 0.00000 2.06364 R27 2.06424 0.00000 0.00000 0.00000 0.00000 2.06424 R28 2.06410 0.00000 0.00000 0.00000 0.00000 2.06411 R29 2.58135 0.00000 0.00000 0.00000 0.00000 2.58135 R30 2.04049 0.00000 0.00000 0.00000 0.00000 2.04049 R31 2.78673 0.00000 0.00000 0.00000 0.00001 2.78674 R32 2.71258 0.00000 0.00000 0.00000 0.00001 2.71259 R33 2.64609 0.00000 0.00000 0.00000 0.00000 2.64609 R34 2.64535 0.00000 0.00000 0.00000 0.00000 2.64536 R35 2.61841 0.00000 0.00000 0.00000 0.00000 2.61841 R36 2.04922 0.00000 0.00000 0.00000 0.00000 2.04921 R37 2.64503 0.00000 0.00000 0.00000 0.00000 2.64503 R38 2.04820 0.00000 0.00000 0.00000 0.00000 2.04820 R39 2.64400 0.00000 0.00000 0.00000 0.00000 2.64400 R40 2.61939 0.00000 0.00000 0.00000 0.00000 2.61939 R41 2.04843 0.00000 0.00000 0.00000 0.00000 2.04843 R42 2.04765 0.00000 0.00000 0.00000 0.00000 2.04765 R43 2.63380 0.00000 0.00000 0.00000 0.00000 2.63380 R44 2.63594 0.00000 0.00000 0.00000 0.00001 2.63595 R45 2.61786 0.00000 0.00000 0.00000 0.00000 2.61785 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61718 0.00000 0.00000 0.00000 0.00000 2.61717 R48 2.62746 0.00000 0.00000 0.00000 0.00000 2.62746 R49 2.04688 0.00000 0.00000 0.00000 0.00000 2.04688 R50 2.61596 0.00000 0.00000 0.00000 0.00000 2.61597 R51 2.04730 0.00000 0.00000 0.00000 0.00000 2.04730 A1 1.56333 0.00000 0.00000 0.00000 0.00000 1.56333 A2 1.86064 0.00000 0.00000 0.00000 0.00000 1.86063 A3 1.91280 0.00000 0.00000 0.00000 0.00000 1.91279 A4 2.11298 0.00000 0.00000 0.00000 0.00000 2.11298 A5 2.25554 0.00000 0.00000 0.00000 0.00000 2.25553 A6 1.78838 0.00000 0.00000 0.00000 0.00000 1.78838 A7 1.78572 0.00000 0.00000 0.00000 0.00000 1.78572 A8 1.95766 0.00000 0.00001 0.00000 0.00001 1.95767 A9 2.00893 0.00000 0.00000 0.00000 0.00000 2.00894 A10 2.12277 0.00000 0.00000 0.00000 0.00000 2.12277 A11 2.15146 0.00000 0.00000 0.00000 0.00000 2.15146 A12 1.92894 0.00000 0.00000 0.00000 0.00000 1.92894 A13 2.14437 0.00000 0.00000 0.00000 0.00000 2.14437 A14 2.20986 0.00000 0.00000 0.00000 0.00000 2.20985 A15 1.95450 0.00000 0.00000 0.00000 0.00000 1.95449 A16 1.90065 0.00000 0.00000 0.00000 0.00000 1.90065 A17 1.86028 0.00000 0.00000 0.00000 0.00000 1.86028 A18 1.93133 0.00000 0.00000 0.00000 0.00000 1.93133 A19 1.91787 0.00000 0.00000 0.00000 0.00000 1.91788 A20 1.89709 0.00000 0.00000 0.00000 0.00000 1.89709 A21 1.91354 0.00000 0.00000 0.00000 0.00000 1.91354 A22 1.92945 0.00000 0.00000 0.00000 0.00000 1.92945 A23 1.86965 0.00000 -0.00002 0.00000 -0.00002 1.86963 A24 1.91501 0.00000 0.00000 0.00000 0.00000 1.91501 A25 1.90809 0.00000 0.00001 0.00000 0.00001 1.90810 A26 1.92754 0.00000 0.00000 0.00000 0.00000 1.92754 A27 1.94412 0.00000 0.00000 0.00000 0.00000 1.94412 A28 1.92663 0.00000 0.00000 0.00000 0.00000 1.92663 A29 1.88490 0.00000 0.00000 0.00000 -0.00001 1.88490 A30 1.91484 0.00000 0.00000 0.00000 0.00000 1.91484 A31 1.90222 0.00000 0.00000 0.00000 0.00000 1.90222 A32 1.88994 0.00000 0.00000 0.00000 0.00000 1.88994 A33 1.92285 0.00000 0.00000 0.00000 0.00000 1.92285 A34 1.92531 0.00000 0.00000 0.00000 0.00000 1.92531 A35 1.92877 0.00000 0.00000 0.00000 0.00000 1.92877 A36 1.89867 0.00000 0.00000 0.00000 0.00000 1.89867 A37 1.89668 0.00000 0.00000 0.00000 0.00000 1.89667 A38 1.89083 0.00000 0.00000 0.00000 0.00000 1.89083 A39 1.98478 0.00000 0.00000 0.00000 0.00000 1.98477 A40 2.14638 0.00000 0.00000 0.00000 0.00000 2.14638 A41 2.15194 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0.00000 0.00000 0.00000 2.08788 A61 2.09572 0.00000 0.00000 0.00000 0.00000 2.09572 A62 2.09958 0.00000 0.00000 0.00000 0.00000 2.09958 A63 2.10633 0.00000 0.00000 0.00000 0.00000 2.10633 A64 2.08526 0.00000 0.00000 0.00000 0.00000 2.08526 A65 2.09158 0.00000 0.00000 0.00000 0.00000 2.09157 A66 2.09925 0.00000 -0.00001 0.00000 -0.00001 2.09924 A67 2.13975 0.00000 0.00000 0.00000 0.00001 2.13976 A68 2.04377 0.00000 0.00000 0.00000 0.00000 2.04377 A69 2.09304 0.00000 0.00000 0.00000 0.00000 2.09303 A70 2.08884 0.00000 0.00000 0.00000 0.00000 2.08884 A71 2.10130 0.00000 0.00000 0.00000 0.00001 2.10130 A72 2.06891 0.00000 0.00000 0.00000 0.00000 2.06891 A73 2.07604 0.00000 0.00000 0.00000 0.00000 2.07603 A74 2.13824 0.00000 0.00000 0.00000 0.00000 2.13825 A75 2.06201 0.00000 0.00000 0.00000 0.00000 2.06201 A76 2.10255 0.00000 0.00000 0.00000 0.00000 2.10255 A77 2.11863 0.00000 0.00000 0.00000 0.00000 2.11863 A78 2.08163 0.00000 0.00000 0.00000 0.00000 2.08163 A79 2.11828 0.00000 0.00000 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0.00000 -0.00001 0.00000 -0.00001 -3.13978 Item Value Threshold Converged? Maximum Force 0.000004 0.000002 NO RMS Force 0.000001 0.000001 YES Maximum Displacement 0.000259 0.000006 NO RMS Displacement 0.000045 0.000004 NO Predicted change in Energy=-5.032748D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992920 7.927643 6.677224 2 9 0 -2.007001 10.812383 2.835678 3 9 0 2.411995 9.469400 -0.000136 4 8 0 1.072979 8.393413 4.471200 5 7 0 1.117271 11.169681 5.084447 6 7 0 2.151800 10.906511 5.914725 7 7 0 2.699669 12.550841 4.462376 8 7 0 -0.511392 7.358184 6.486222 9 7 0 3.789826 4.281972 11.978611 10 6 0 3.071541 11.759291 5.503162 11 6 0 1.464077 12.145313 4.227309 12 6 0 -0.104870 10.396129 5.145327 13 6 0 -0.064484 9.169019 4.193434 14 6 0 -1.365206 8.319451 4.372157 15 6 0 -1.373787 7.104260 3.433515 16 6 0 -1.499394 7.859296 5.800349 17 6 0 -2.209281 7.235617 8.040518 18 6 0 -0.890958 7.007081 7.765318 19 6 0 2.997872 4.744305 11.268450 20 6 0 0.109680 6.428971 8.681390 21 6 0 -0.108414 6.398428 10.064212 22 6 0 0.832814 5.843606 10.916358 23 6 0 2.017523 5.316207 10.389628 24 6 0 2.251305 5.348973 9.010544 25 6 0 1.300617 5.902627 8.167342 26 6 0 0.062457 9.652391 2.751359 27 6 0 1.187966 9.325441 1.997124 28 6 0 1.313237 9.799663 0.701555 29 6 0 0.352931 10.600273 0.105806 30 6 0 -0.775594 10.932607 0.846874 31 6 0 -0.899259 10.457772 2.141307 32 1 0 4.042627 11.816606 5.974241 33 1 0 0.794596 12.524728 3.468843 34 1 0 0.904677 7.946513 5.320406 35 1 0 -2.219801 8.957054 4.135853 36 1 0 -2.757802 7.021985 8.945729 37 1 0 -1.011606 6.825518 10.485823 38 1 0 0.658216 5.825435 11.985910 39 1 0 3.170038 4.940506 8.605451 40 1 0 1.475447 5.924307 7.098191 41 1 0 1.961266 8.705399 2.430122 42 1 0 0.485430 10.953806 -0.909426 43 1 0 -1.558913 11.555897 0.432572 44 1 0 -0.946200 11.045160 4.900735 45 1 0 -0.210259 10.061418 6.177630 46 1 0 -0.494615 6.482336 3.614625 47 1 0 -2.270397 6.502906 3.599920 48 1 0 -1.365071 7.426685 2.389946 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.904206 0.000000 3 F 8.727958 5.419684 0.000000 4 O 4.649195 4.244128 4.789943 0.000000 5 N 5.471876 3.865967 5.515456 2.843536 0.000000 6 N 5.993598 5.175424 6.092501 3.092456 1.352357 7 N 7.660619 5.274574 5.430659 4.464349 2.190561 8 N 2.553184 5.243548 7.421338 2.764461 4.375503 9 N 9.348865 12.642890 13.126240 8.980335 10.105077 10 C 7.268951 5.814095 5.997073 4.048251 2.083779 11 C 6.607242 3.970104 5.092185 3.780105 1.344179 12 C 4.096458 3.020902 5.802519 2.419224 1.447660 13 C 4.035588 2.884011 4.879467 1.404471 2.488594 14 C 2.848912 2.997896 5.891229 2.441316 3.846279 15 C 3.717687 3.809008 5.631695 2.953873 5.045651 16 C 1.733263 4.215170 7.178929 2.944320 4.279966 17 C 1.718011 6.318586 9.539292 4.985354 5.939795 18 C 2.539612 6.326707 8.790608 4.078012 5.342967 19 C 8.191617 11.531780 12.233184 7.951340 9.113946 20 C 3.986079 7.607035 9.482286 4.744753 6.035526 21 C 4.704314 8.679823 10.820094 6.054539 7.004658 22 C 6.078627 9.902054 11.610772 6.935363 7.903112 23 C 6.760627 10.171868 11.196063 6.737147 7.951010 24 C 6.292521 9.279600 9.909394 5.591307 7.112026 25 C 4.975500 7.966974 8.981354 4.462881 6.105712 26 C 5.265216 2.373889 3.622781 2.358820 2.976256 27 C 6.429384 3.622428 2.346917 2.646309 3.596913 28 C 7.599741 4.074808 1.344884 4.030568 4.596204 29 C 7.843545 3.614757 2.351562 4.944225 5.069054 30 C 6.923823 2.342255 3.608202 4.795880 4.647168 31 C 5.599957 1.354619 4.065349 3.685064 3.638033 32 H 8.069519 6.888907 6.622803 4.774536 3.125372 33 H 6.765514 3.343946 4.897430 4.260279 2.133178 34 H 4.127054 4.781731 5.735796 0.974267 3.238779 35 H 2.848853 2.275518 6.230765 3.357461 4.114803 36 H 2.453898 7.229353 10.618152 6.047901 6.865062 37 H 4.432349 8.683929 11.343125 6.555874 7.251120 38 H 6.777332 10.756383 12.649882 7.952195 8.740818 39 H 7.114991 9.724759 9.754057 5.780334 7.444054 40 H 4.914964 7.361368 7.989433 3.627609 5.630045 41 H 6.571662 4.511208 2.587084 2.247752 3.718932 42 H 8.877716 4.500891 2.596521 5.987650 6.030948 43 H 7.363170 2.555096 4.506531 5.765299 5.380619 44 H 4.130846 2.333225 6.146465 3.360557 2.075372 45 H 3.542005 3.867928 6.737320 2.709399 2.045881 46 H 4.208319 4.652244 5.517013 2.615967 5.170083 47 H 3.467234 4.384635 6.609484 3.938439 5.954738 48 H 4.613198 3.474723 4.914408 3.348173 5.237593 6 7 8 9 10 6 N 0.000000 7 N 2.261260 0.000000 8 N 4.473235 6.431994 0.000000 9 N 9.128984 11.227485 7.624296 0.000000 10 C 1.320053 1.359439 5.759650 9.917543 0.000000 11 C 2.203399 1.321513 5.649935 11.283790 2.088242 12 C 2.438242 3.602034 3.345499 9.962195 3.475032 13 C 3.300551 4.376025 2.955626 9.967342 4.273120 14 C 4.630522 5.868221 2.474328 10.036619 5.726814 15 C 5.748329 6.878724 3.182329 10.375300 6.761190 16 C 4.757082 6.436839 1.302951 8.885044 6.015957 17 C 6.083871 8.071710 2.305143 7.760276 7.401952 18 C 5.280969 7.384803 1.379649 6.862055 6.588039 19 C 8.206765 10.361157 6.482053 1.159858 9.080419 20 C 5.645623 7.873082 2.463317 5.387462 6.876487 21 C 6.530669 8.781691 3.726331 4.831209 7.723610 22 C 7.238029 9.493473 4.871031 3.508704 8.325258 23 C 7.162003 9.377503 5.079534 2.595297 8.154866 24 C 6.362407 8.529581 4.247544 3.509268 7.353006 25 C 5.553166 7.738402 2.868482 4.832024 6.673421 26 C 3.993126 4.275919 4.420621 11.308265 4.589775 27 C 4.333170 4.331966 5.187477 11.482001 4.665168 28 C 5.394946 4.861579 6.538536 12.796499 5.476057 29 C 6.088781 5.318985 7.208876 13.881522 6.153504 30 C 5.852643 5.269534 6.681957 13.747347 6.096300 31 C 4.873296 4.766612 5.351278 12.525996 5.363141 32 H 2.099295 2.151365 6.393648 9.637793 1.080837 33 H 3.231558 2.148742 6.123998 12.220089 3.147829 34 H 3.266515 5.015780 1.926268 8.129245 4.389303 35 H 5.106434 6.101075 3.316516 10.930730 6.141691 36 H 6.955625 8.969543 3.347919 7.718645 8.262843 37 H 6.896128 9.101362 4.065804 5.634873 8.114254 38 H 8.056514 10.295736 5.827853 3.491320 9.113770 39 H 6.623446 8.677760 4.887661 3.492278 7.491978 40 H 5.165308 7.235827 2.525478 5.645539 6.256091 41 H 4.125973 4.411657 4.937709 10.681010 4.472420 42 H 7.024817 6.025747 8.283583 14.884014 6.961182 43 H 6.651699 5.946828 7.440750 14.657080 6.869742 44 H 3.262669 3.968828 4.036907 10.875062 4.124942 45 H 2.522424 4.196069 2.737405 9.113400 3.756047 46 H 5.645113 6.910057 3.002242 9.651647 6.643064 47 H 6.656267 7.875462 3.486594 10.576451 7.732284 48 H 6.074672 6.861054 4.184846 11.331578 6.938812 11 12 13 14 15 11 C 0.000000 12 C 2.522697 0.000000 13 C 3.346038 1.553554 0.000000 14 C 4.760572 2.549280 1.563837 0.000000 15 C 5.839160 3.921333 2.560269 1.535517 0.000000 16 C 5.443029 2.968042 2.521214 1.506480 2.487521 17 C 7.220750 4.774883 4.810224 3.917145 4.683992 18 C 6.668218 4.355219 4.256219 3.668892 4.359711 19 C 10.329816 8.891724 8.888868 8.909375 9.277230 20 C 7.372232 5.318657 5.261174 4.931398 5.495168 21 C 8.340795 6.338537 6.491852 6.137536 6.787158 22 C 9.211589 7.410095 7.553888 7.334007 7.902611 23 C 9.215051 7.603476 7.587604 7.528099 7.942646 24 C 8.348011 6.779767 6.569641 6.589197 6.879358 25 C 7.383882 5.594598 5.322102 5.229826 5.568256 26 C 3.218326 2.512415 1.526218 2.538097 3.003516 27 C 3.605779 3.567770 2.533155 3.629254 3.682315 28 C 4.237424 4.702543 3.806447 4.778954 4.684965 29 C 4.539667 5.064388 4.351025 5.133800 5.126140 30 C 4.232508 4.383421 3.849075 4.427623 4.658840 31 C 3.575550 3.107892 2.562998 3.125095 3.625055 32 H 3.131890 4.461679 5.200899 6.636371 7.615709 33 H 1.080477 2.854921 3.538903 4.813011 5.838202 34 H 4.374667 2.655269 1.924542 2.488097 3.075897 35 H 4.872814 2.750074 2.166480 1.092113 2.154498 36 H 8.144706 5.732883 5.869245 4.953817 5.683904 37 H 8.578941 6.487860 6.781092 6.303473 7.067101 38 H 10.039231 8.262391 8.510261 8.263388 8.883011 39 H 8.601608 7.243017 6.914358 7.064452 7.216446 40 H 6.851496 5.129158 4.619216 4.608392 4.789600 41 H 3.912810 3.807864 2.725412 3.871159 3.833148 42 H 5.363159 6.108968 5.433879 6.185451 6.094000 43 H 4.887321 5.066494 4.698360 5.102199 5.371871 44 H 2.733729 1.090369 2.190343 2.807926 4.226849 45 H 3.309043 1.090314 2.180519 2.761899 4.198660 46 H 6.023384 4.220512 2.781779 2.169510 1.092032 47 H 6.795341 4.715397 3.510907 2.171533 1.092349 48 H 5.800468 4.242385 2.824858 2.173981 1.092277 16 17 18 19 20 16 C 0.000000 17 C 2.431310 0.000000 18 C 2.226559 1.365993 0.000000 19 C 7.734901 6.613669 5.702200 0.000000 20 C 3.596574 2.537513 1.474678 4.227604 0.000000 21 C 4.716936 3.034776 2.503547 3.719586 1.400248 22 C 5.972917 4.411631 3.775462 2.453550 2.420879 23 C 6.316445 5.202722 4.266769 1.435439 2.792165 24 C 5.538484 4.939352 3.764801 2.453798 2.421011 25 C 4.155872 3.756638 2.486854 3.720115 1.399862 26 C 3.866641 6.243140 5.748604 10.258987 6.749662 27 C 4.882214 7.240943 6.555058 10.498574 7.364215 28 C 6.137884 8.534801 7.909092 11.834437 8.745735 29 C 6.585734 8.991412 8.551399 12.879934 9.539370 30 C 5.874185 8.214116 7.955371 12.694226 9.079983 31 C 4.527785 6.848294 6.598245 11.451466 7.747379 32 H 6.812087 8.021303 7.118971 8.895931 7.198843 33 H 5.697769 7.609086 7.193415 11.234913 8.049721 34 H 2.453062 4.195368 3.175600 7.072116 3.772422 35 H 2.120049 4.267302 4.329115 9.790062 5.699087 36 H 3.489713 1.079779 2.208777 6.611402 2.940067 37 H 4.822893 2.753566 2.729225 4.584743 2.161137 38 H 6.859521 5.077132 4.648615 2.675366 3.403675 39 H 6.179929 5.875692 4.633384 2.675762 3.403981 40 H 3.778657 4.023025 2.686509 4.593609 2.150936 41 H 4.904130 7.143547 6.283613 9.740681 6.905712 42 H 7.650922 10.059219 9.629240 13.898594 10.611271 43 H 6.517778 8.773177 8.654886 13.585960 9.854571 44 H 3.356346 5.095707 4.951260 9.787966 6.059492 45 H 2.579449 3.930852 3.509001 8.029959 4.423331 46 H 2.771821 4.805834 4.202463 8.590649 5.102952 47 H 2.697430 4.501057 4.416739 9.468563 5.611735 48 H 3.440355 5.716481 5.412529 10.249793 6.538546 21 22 23 24 25 21 C 0.000000 22 C 1.385600 0.000000 23 C 2.407634 1.399689 0.000000 24 C 2.789237 2.426707 1.399143 0.000000 25 C 2.414395 2.789159 2.407571 1.386120 0.000000 26 C 8.005954 9.042538 8.998218 7.904926 6.702734 27 C 8.679051 9.581338 9.337894 8.132100 7.056907 28 C 10.062248 10.964642 10.698418 9.472481 8.421699 29 C 10.818419 11.820499 11.681148 10.510677 9.378398 30 C 10.293845 11.396465 11.419702 10.343335 9.121436 31 C 8.937345 10.064399 10.147813 9.122077 7.867776 32 H 7.957114 8.390717 8.114917 7.366019 6.877751 33 H 9.046871 10.005215 10.067551 9.182805 8.135366 34 H 5.091819 5.978466 5.818415 4.709324 3.526937 35 H 6.793377 8.061468 8.385725 7.534696 6.162448 36 H 2.942632 4.261980 5.272404 5.281507 4.281310 37 H 1.084398 2.133400 3.385690 3.873399 3.401979 38 H 2.146850 1.083862 2.157578 3.408482 3.872996 39 H 3.873211 3.408592 2.157019 1.083982 2.147639 40 H 3.395687 3.872711 3.390751 2.142442 1.083568 41 H 8.239237 9.026598 8.651216 7.392677 6.419321 42 H 11.896422 12.887357 12.720002 11.529886 10.419532 43 H 11.021430 12.176222 12.282817 11.252789 9.998152 44 H 6.996821 8.149158 8.469505 7.717585 6.493424 45 H 5.341666 6.429112 6.724654 6.024271 4.851520 46 H 6.461684 7.448848 7.319246 6.159588 4.928098 47 H 6.817049 7.974638 8.117552 7.145082 5.828707 48 H 7.844161 8.946314 8.938175 7.824792 6.542702 26 27 28 29 30 26 C 0.000000 27 C 1.393749 0.000000 28 C 2.405792 1.385307 0.000000 29 C 2.825209 2.428901 1.384948 0.000000 30 C 2.443020 2.785969 2.380734 1.390394 0.000000 31 C 1.394883 2.378964 2.720502 2.394065 1.384311 32 H 5.559905 5.492946 6.270474 7.037887 7.091305 33 H 3.049776 3.543464 3.918271 3.899822 3.446022 34 H 3.196773 3.609141 4.993482 5.876982 5.634941 35 H 2.758445 4.040142 4.998674 5.055729 4.099503 36 H 7.296788 8.316136 9.604960 10.031204 9.209428 37 H 8.304623 9.118429 10.487246 11.129038 10.480135 38 H 10.013863 10.597477 11.981661 12.807386 12.337631 39 H 8.131993 8.174733 9.462065 10.593065 10.567346 40 H 5.898313 6.137690 7.480751 8.486350 8.320409 41 H 2.146034 1.081634 2.145995 3.402901 3.867496 42 H 3.908188 3.404873 2.147690 1.083161 2.162226 43 H 3.410124 3.868863 3.377270 2.162207 1.083386 44 H 2.752637 3.992875 4.928430 4.987685 4.059010 45 H 3.461359 4.469153 5.690074 6.121649 5.430979 46 H 3.332388 3.678401 4.770635 5.476089 5.248267 47 H 4.010176 4.742987 5.666705 5.989916 5.425490 48 H 2.668750 3.205867 3.956643 4.270889 3.875570 31 32 33 34 35 31 C 0.000000 32 H 6.400004 0.000000 33 H 2.983925 4.162711 0.000000 34 H 4.434781 5.025122 4.939682 0.000000 35 H 2.823863 7.125637 4.718028 3.490949 0.000000 36 H 7.845953 8.835381 8.537915 5.235597 5.212374 37 H 9.101475 8.414903 9.218534 5.622304 6.806269 38 H 10.990927 9.137206 10.836953 6.999190 8.928237 39 H 9.422556 7.413867 9.462974 4.995944 8.072195 40 H 7.124762 6.524788 7.563153 2.752383 5.623865 41 H 3.367021 5.154847 4.126419 3.169547 4.522629 42 H 3.386795 7.796341 4.661825 6.930395 6.063013 43 H 2.135602 7.883864 3.961891 6.556512 4.572204 44 H 2.821643 5.161002 2.696258 3.633660 2.562672 45 H 4.113845 4.605332 3.796729 2.539831 3.070299 46 H 4.258931 7.389775 6.180115 2.647927 3.061401 47 H 4.432666 8.586447 6.758232 3.889109 2.512494 48 H 3.076734 7.833375 5.640765 3.742936 2.474022 36 37 38 39 40 36 H 0.000000 37 H 2.336598 0.000000 38 H 4.726903 2.457383 0.000000 39 H 6.291870 4.957340 4.303470 0.000000 40 H 4.747493 4.298101 4.956556 2.472112 0.000000 41 H 8.219284 8.790122 10.065049 7.332819 5.455397 42 H 11.095127 12.212108 13.878751 11.571507 9.507782 43 H 9.719441 11.124023 13.085621 11.529194 9.238648 44 H 5.985801 7.000205 8.945356 8.242277 6.075880 45 H 4.836373 5.447361 7.241127 6.598823 4.561220 46 H 5.816692 6.899160 8.475786 6.380851 4.040763 47 H 5.393022 7.007446 8.908455 7.556108 5.157908 48 H 6.714296 8.125858 9.936811 8.085839 5.700284 41 42 43 44 45 41 H 0.000000 42 H 4.287890 0.000000 43 H 4.950475 2.518494 0.000000 44 H 4.475686 5.984636 4.538804 0.000000 45 H 4.538515 7.176816 6.087530 1.771953 0.000000 46 H 3.518012 6.435959 6.082698 4.762076 4.411313 47 H 4.911860 6.909362 6.005915 4.906901 4.853016 48 H 3.563880 5.172117 4.573760 4.424124 4.756255 46 47 48 46 H 0.000000 47 H 1.775962 0.000000 48 H 1.774634 1.771163 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2319112 0.0729735 0.0655470 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.4761930584 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4337368764 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-13308.chk" B after Tr= -0.000102 -0.000002 0.000018 Rot= 1.000000 0.000000 -0.000001 0.000002 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 6.99D-15 for 907. Iteration 1 A*A^-1 deviation from orthogonality is 2.72D-15 for 2953 902. Iteration 1 A^-1*A deviation from unit magnitude is 6.77D-15 for 907. Iteration 1 A^-1*A deviation from orthogonality is 2.39D-15 for 3671 3581. Error on total polarization charges = 0.01037 SCF Done: E(RwB97XD) = -1794.99735037 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 0.000000115 0.000002180 0.000000988 2 9 0.000000866 0.000001592 0.000001201 3 9 -0.000001438 -0.000000447 -0.000000635 4 8 -0.000000422 0.000000464 -0.000000829 5 7 0.000001756 -0.000000206 -0.000000728 6 7 0.000000883 -0.000001218 -0.000000263 7 7 0.000001953 -0.000001204 -0.000000514 8 7 -0.000000170 -0.000000309 0.000000390 9 7 0.000000022 -0.000003238 -0.000001622 10 6 0.000002702 -0.000001752 -0.000000238 11 6 0.000001045 -0.000001011 -0.000000091 12 6 0.000001017 0.000000118 0.000000331 13 6 0.000000357 0.000000312 -0.000000352 14 6 -0.000000848 0.000001451 0.000000798 15 6 -0.000001706 0.000001450 0.000000090 16 6 -0.000000388 0.000001505 0.000001246 17 6 0.000000572 0.000000698 0.000000790 18 6 0.000000320 0.000001180 0.000000123 19 6 -0.000000529 -0.000002255 -0.000002610 20 6 0.000000116 -0.000000624 -0.000000795 21 6 0.000000232 0.000000067 -0.000000144 22 6 0.000001067 -0.000001691 -0.000000396 23 6 0.000000116 -0.000001813 -0.000000691 24 6 -0.000000361 -0.000001520 -0.000000624 25 6 -0.000001462 -0.000001134 -0.000000787 26 6 -0.000001295 0.000000865 -0.000000477 27 6 -0.000001713 0.000000088 0.000000851 28 6 -0.000000403 -0.000000147 -0.000000697 29 6 -0.000001182 0.000000707 0.000000094 30 6 -0.000000905 0.000001127 0.000001995 31 6 0.000000760 0.000001147 0.000000797 32 1 0.000002494 -0.000002473 -0.000000990 33 1 0.000001874 -0.000000015 0.000000628 34 1 -0.000000638 -0.000000865 0.000000571 35 1 -0.000000104 0.000001850 0.000001004 36 1 0.000000376 0.000001344 0.000001170 37 1 0.000000733 0.000000317 0.000000157 38 1 0.000000916 -0.000001055 -0.000000515 39 1 -0.000001148 -0.000002174 -0.000001646 40 1 -0.000001034 -0.000000739 -0.000000865 41 1 -0.000000919 -0.000000523 -0.000000656 42 1 -0.000000893 0.000000957 0.000000073 43 1 0.000000027 0.000001884 0.000001144 44 1 0.000001814 0.000001055 0.000000777 45 1 0.000001180 -0.000000094 0.000000376 46 1 -0.000001925 0.000000678 0.000000103 47 1 -0.000001876 0.000002060 0.000000784 48 1 -0.000001950 0.000001408 0.000000684 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003238 RMS 0.000001143 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000001501 RMS 0.000000253 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 43 42 45 44 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 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= -4.40D-10 DEPred=-5.03D-10 R= 8.74D-01 Trust test= 8.74D-01 RLast= 2.64D-04 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 -1 -1 0 -1 -1 0 ITU= -1 -1 0 0 -1 0 0 -1 0 -1 -1 0 0 -1 -1 -1 -1 0 0 -1 ITU= 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 1 -1 0 0 0 0 0 -1 ITU= 0 0 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 0 -1 0 0 0 -1 0 ITU= 0 0 -1 0 0 0 0 0 0 -1 0 1 -1 1 1 1 0 -1 0 0 Eigenvalues --- 0.00000 0.00125 0.00313 0.00431 0.00461 Eigenvalues --- 0.00646 0.00763 0.00930 0.00988 0.01387 Eigenvalues --- 0.01580 0.01680 0.01750 0.01873 0.01992 Eigenvalues --- 0.02055 0.02094 0.02119 0.02148 0.02154 Eigenvalues --- 0.02199 0.02230 0.02238 0.02253 0.02312 Eigenvalues --- 0.02347 0.02397 0.02464 0.02513 0.02646 Eigenvalues --- 0.02833 0.03428 0.03763 0.04228 0.04601 Eigenvalues --- 0.04663 0.05016 0.05325 0.05410 0.05524 Eigenvalues --- 0.05777 0.06103 0.06167 0.06597 0.07639 Eigenvalues --- 0.08083 0.08305 0.08838 0.09166 0.11034 Eigenvalues --- 0.12024 0.12450 0.13704 0.14386 0.14790 Eigenvalues --- 0.15092 0.15329 0.15601 0.15699 0.15865 Eigenvalues --- 0.15966 0.15993 0.16036 0.16298 0.16542 Eigenvalues --- 0.18311 0.19381 0.19821 0.20256 0.20941 Eigenvalues --- 0.21703 0.21754 0.22116 0.22612 0.22918 Eigenvalues --- 0.23343 0.23416 0.24227 0.24347 0.24611 Eigenvalues --- 0.25034 0.25124 0.25281 0.25736 0.27338 Eigenvalues --- 0.28773 0.29126 0.29835 0.30555 0.30973 Eigenvalues --- 0.31488 0.32533 0.33648 0.34097 0.34406 Eigenvalues --- 0.34582 0.34671 0.34855 0.35042 0.35417 Eigenvalues --- 0.35478 0.35529 0.35566 0.35589 0.35714 Eigenvalues --- 0.35796 0.36025 0.36377 0.36666 0.37009 Eigenvalues --- 0.37663 0.38251 0.39421 0.40553 0.42339 Eigenvalues --- 0.42787 0.43156 0.44050 0.44608 0.45478 Eigenvalues --- 0.45812 0.46756 0.47016 0.47451 0.48140 Eigenvalues --- 0.48303 0.49094 0.49520 0.50673 0.51848 Eigenvalues --- 0.52157 0.52917 0.55088 0.57422 0.59423 Eigenvalues --- 0.63962 0.65545 1.26959 Eigenvalue 1 is 1.06D-07 Eigenvector: D7 D6 D5 D18 D55 1 0.26366 0.24987 0.20481 0.18951 0.18899 D58 D54 D61 D122 D15 1 0.16972 0.16695 0.15972 0.15429 0.14797 En-DIIS/RFO-DIIS IScMMF= 0 using points: 100 99 98 97 96 RFO step: Lambda=-3.22600953D-11. DidBck=T Rises=F RFO-DIIS coefs: -0.11520 0.01596 0.00831 0.75840 0.33253 Iteration 1 RMS(Cart)= 0.00005135 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27539 0.00000 0.00000 -0.00001 -0.00001 3.27539 R2 3.24657 0.00000 0.00000 0.00000 0.00000 3.24657 R3 2.55986 0.00000 0.00000 0.00000 0.00000 2.55986 R4 2.54146 0.00000 0.00000 0.00000 0.00000 2.54146 R5 2.65407 0.00000 0.00000 0.00000 -0.00001 2.65406 R6 1.84110 0.00000 0.00000 0.00001 0.00001 1.84111 R7 2.55559 0.00000 0.00000 0.00000 -0.00001 2.55558 R8 2.54013 0.00000 0.00000 -0.00001 -0.00001 2.54012 R9 2.73568 0.00000 0.00000 0.00000 0.00000 2.73568 R10 2.49454 0.00000 0.00000 0.00000 0.00000 2.49454 R11 2.56897 0.00000 0.00000 0.00001 0.00001 2.56898 R12 2.49730 0.00000 0.00000 0.00000 0.00000 2.49730 R13 2.46222 0.00000 0.00000 0.00000 0.00000 2.46222 R14 2.60716 0.00000 0.00000 0.00000 0.00000 2.60716 R15 2.19181 0.00000 0.00000 0.00000 0.00000 2.19182 R16 2.04249 0.00000 0.00000 0.00001 0.00001 2.04249 R17 2.04181 0.00000 0.00000 0.00000 0.00000 2.04180 R18 2.93579 0.00000 0.00000 -0.00001 -0.00001 2.93578 R19 2.06050 0.00000 0.00000 0.00000 0.00000 2.06050 R20 2.06040 0.00000 0.00000 0.00000 0.00000 2.06039 R21 2.95522 0.00000 0.00000 0.00001 0.00001 2.95523 R22 2.88413 0.00000 0.00000 0.00000 0.00000 2.88413 R23 2.90171 0.00000 0.00000 0.00000 0.00000 2.90170 R24 2.84683 0.00000 0.00000 0.00000 0.00000 2.84684 R25 2.06379 0.00000 0.00000 0.00000 0.00000 2.06379 R26 2.06364 0.00000 0.00000 0.00000 0.00000 2.06364 R27 2.06424 0.00000 0.00000 0.00000 0.00000 2.06424 R28 2.06411 0.00000 0.00000 0.00000 0.00000 2.06410 R29 2.58135 0.00000 0.00000 0.00000 0.00000 2.58135 R30 2.04049 0.00000 0.00000 0.00000 0.00000 2.04049 R31 2.78674 0.00000 0.00000 -0.00001 -0.00001 2.78673 R32 2.71259 0.00000 0.00000 0.00001 0.00001 2.71259 R33 2.64609 0.00000 0.00000 0.00000 0.00000 2.64609 R34 2.64536 0.00000 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0.00001 -0.00872 D124 -3.13978 0.00000 0.00000 0.00002 0.00002 -3.13976 Item Value Threshold Converged? Maximum Force 0.000002 0.000002 NO RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000217 0.000006 NO RMS Displacement 0.000051 0.000004 NO Predicted change in Energy=-1.309378D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992926 7.927693 6.677258 2 9 0 -2.007008 10.812337 2.835650 3 9 0 2.412057 9.469401 -0.000079 4 8 0 1.072996 8.393442 4.471244 5 7 0 1.117262 11.169708 5.084423 6 7 0 2.151817 10.906554 5.914671 7 7 0 2.699606 12.550914 4.462320 8 7 0 -0.511411 7.358191 6.486241 9 7 0 3.789824 4.281857 11.978527 10 6 0 3.071529 11.759361 5.503093 11 6 0 1.464016 12.145354 4.227289 12 6 0 -0.104872 10.396150 5.145326 13 6 0 -0.064466 9.169032 4.193451 14 6 0 -1.365191 8.319463 4.372181 15 6 0 -1.373754 7.104247 3.433573 16 6 0 -1.499407 7.859330 5.800378 17 6 0 -2.209299 7.235632 8.040540 18 6 0 -0.890979 7.007091 7.765338 19 6 0 2.997874 4.744238 11.268391 20 6 0 0.109660 6.428970 8.681396 21 6 0 -0.108413 6.398428 10.064222 22 6 0 0.832824 5.843593 10.916351 23 6 0 2.017518 5.316176 10.389593 24 6 0 2.251274 5.348943 9.010503 25 6 0 1.300575 5.902610 8.167324 26 6 0 0.062470 9.652384 2.751371 27 6 0 1.187994 9.325449 1.997160 28 6 0 1.313276 9.799649 0.701583 29 6 0 0.352963 10.600234 0.105810 30 6 0 -0.775572 10.932568 0.846866 31 6 0 -0.899250 10.457740 2.141298 32 1 0 4.042635 11.816685 5.974135 33 1 0 0.794505 12.524765 3.468851 34 1 0 0.904647 7.946509 5.320430 35 1 0 -2.219782 8.957058 4.135841 36 1 0 -2.757817 7.021997 8.945753 37 1 0 -1.011597 6.825523 10.485846 38 1 0 0.658248 5.825415 11.985907 39 1 0 3.169995 4.940467 8.605392 40 1 0 1.475381 5.924290 7.098168 41 1 0 1.961303 8.705435 2.430184 42 1 0 0.485474 10.953768 -0.909422 43 1 0 -1.558890 11.555854 0.432554 44 1 0 -0.946200 11.045174 4.900708 45 1 0 -0.210271 10.061455 6.177631 46 1 0 -0.494597 6.482314 3.614723 47 1 0 -2.270376 6.502910 3.599966 48 1 0 -1.365005 7.426646 2.389997 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.904198 0.000000 3 F 8.727974 5.419684 0.000000 4 O 4.649208 4.244131 4.789938 0.000000 5 N 5.471876 3.865975 5.515406 2.843519 0.000000 6 N 5.993624 5.175430 6.092405 3.092421 1.352355 7 N 7.660615 5.274554 5.430600 4.464360 2.190560 8 N 2.553181 5.243544 7.421336 2.764472 4.375538 9 N 9.348864 12.642888 13.126151 8.980288 10.105134 10 C 7.268971 5.814090 5.996976 4.048241 2.083778 11 C 6.607218 3.970088 5.092165 3.780113 1.344174 12 C 4.096456 3.020916 5.802499 2.419215 1.447658 13 C 4.035603 2.884015 4.879455 1.404468 2.488577 14 C 2.848927 2.997878 5.891232 2.441320 3.846265 15 C 3.717698 3.808996 5.631722 2.953874 5.045636 16 C 1.733260 4.215154 7.178940 2.944338 4.279970 17 C 1.718010 6.318593 9.539298 4.985364 5.939831 18 C 2.539607 6.326708 8.790604 4.078017 5.343006 19 C 8.191615 11.531773 12.233101 7.951292 9.113990 20 C 3.986073 7.607032 9.482261 4.744739 6.035567 21 C 4.704316 8.679833 10.820064 6.054519 7.004697 22 C 6.078630 9.902060 11.610724 6.935331 7.903151 23 C 6.760621 10.171856 11.195992 6.737102 7.951045 24 C 6.292505 9.279572 9.909319 5.591259 7.112059 25 C 4.975481 7.966949 8.981306 4.462851 6.105751 26 C 5.265225 2.373886 3.622778 2.358826 2.976237 27 C 6.429395 3.622422 2.346917 2.646309 3.596872 28 C 7.599756 4.074809 1.344884 4.030571 4.596169 29 C 7.843557 3.614759 2.351567 4.944229 5.069028 30 C 6.923828 2.342253 3.608207 4.795882 4.647144 31 C 5.599960 1.354619 4.065350 3.685069 3.638022 32 H 8.069557 6.888903 6.622670 4.774519 3.125376 33 H 6.765470 3.343924 4.897469 4.260303 2.133174 34 H 4.127034 4.781719 5.735791 0.974273 3.238814 35 H 2.848885 2.275484 6.230752 3.357461 4.114789 36 H 2.453901 7.229367 10.618159 6.047910 6.865101 37 H 4.432356 8.683952 11.343109 6.555862 7.251162 38 H 6.777344 10.756401 12.649835 7.952165 8.740860 39 H 7.114971 9.724718 9.753965 5.780278 7.444083 40 H 4.914932 7.361325 7.989386 3.627583 5.630082 41 H 6.571674 4.511201 2.587084 2.247745 3.718875 42 H 8.877731 4.500892 2.596532 5.987656 6.030918 43 H 7.363174 2.555092 4.506537 5.765300 5.380593 44 H 4.130848 2.333236 6.146435 3.360547 2.075364 45 H 3.541995 3.867935 6.737302 2.709391 2.045892 46 H 4.208312 4.652251 5.517075 2.615987 5.170084 47 H 3.467249 4.384598 6.609506 3.938448 5.954722 48 H 4.613218 3.474720 4.914419 3.348154 5.237566 6 7 8 9 10 6 N 0.000000 7 N 2.261263 0.000000 8 N 4.473294 6.432049 0.000000 9 N 9.129076 11.227610 7.624281 0.000000 10 C 1.320055 1.359445 5.759717 9.917674 0.000000 11 C 2.203396 1.321515 5.649965 11.283867 2.088245 12 C 2.438247 3.602027 3.345524 9.962223 3.475034 13 C 3.300529 4.376015 2.955637 9.967318 4.273105 14 C 4.630514 5.868208 2.474315 10.036580 5.726809 15 C 5.748307 6.878718 3.182280 10.375195 6.761179 16 C 4.757107 6.436852 1.302951 8.885032 6.015984 17 C 6.083940 8.071754 2.305144 7.760283 7.402020 18 C 5.281041 7.384863 1.379649 6.862054 6.588117 19 C 8.206843 10.361262 6.482036 1.159860 9.080530 20 C 5.645701 7.873158 2.463308 5.387465 6.876579 21 C 6.530744 8.781762 3.726325 4.831220 7.723699 22 C 7.238103 9.493553 4.871022 3.508716 8.325352 23 C 7.162073 9.377592 5.079514 2.595302 8.154965 24 C 6.362477 8.529675 4.247518 3.509270 7.353108 25 C 5.553244 7.738493 2.868458 4.832025 6.673524 26 C 3.993091 4.275898 4.420624 11.308233 4.589744 27 C 4.333098 4.331929 5.187478 11.481943 4.665104 28 C 5.394874 4.861534 6.538537 12.796436 5.475985 29 C 6.088725 5.318935 7.208876 13.881474 6.153441 30 C 5.852600 5.269479 6.681953 13.747315 6.096246 31 C 4.873272 4.766580 5.351276 12.525974 5.363111 32 H 2.099302 2.151372 6.393729 9.637960 1.080840 33 H 3.231554 2.148738 6.124015 12.220150 3.147828 34 H 3.266562 5.015852 1.926254 8.129217 4.389371 35 H 5.106432 6.101046 3.316517 10.930717 6.141681 36 H 6.955699 8.969591 3.347920 7.718659 8.262917 37 H 6.896205 9.101428 4.065804 5.634889 8.114339 38 H 8.056589 10.295816 5.827849 3.491332 9.113863 39 H 6.623508 8.677857 4.887631 3.492276 7.492080 40 H 5.165384 7.235922 2.525445 5.645541 6.256197 41 H 4.125878 4.411618 4.937710 10.680935 4.472340 42 H 7.024754 6.025684 8.283585 14.883963 6.961107 43 H 6.651656 5.946759 7.440746 14.657054 6.869683 44 H 3.262674 3.968795 4.036930 10.875105 4.124933 45 H 2.522459 4.196079 2.737438 9.113447 3.756075 46 H 5.645101 6.910083 3.002176 9.651502 6.643072 47 H 6.656255 7.875451 3.486552 10.576360 7.732277 48 H 6.074629 6.861028 4.184796 11.331454 6.938776 11 12 13 14 15 11 C 0.000000 12 C 2.522680 0.000000 13 C 3.346027 1.553550 0.000000 14 C 4.760551 2.549271 1.563840 0.000000 15 C 5.839151 3.921325 2.560271 1.535516 0.000000 16 C 5.443021 2.968043 2.521228 1.506481 2.487510 17 C 7.220768 4.774909 4.810243 3.917150 4.683967 18 C 6.668248 4.355244 4.256229 3.668884 4.359668 19 C 10.329877 8.891742 8.888841 8.909336 9.277131 20 C 7.372272 5.318678 5.261170 4.931377 5.495104 21 C 8.340832 6.338559 6.491851 6.137523 6.787103 22 C 9.211632 7.410114 7.553877 7.333987 7.902545 23 C 9.215098 7.603487 7.587577 7.528061 7.942553 24 C 8.348061 6.779773 6.569606 6.589146 6.879250 25 C 7.383931 5.594610 5.322078 5.229780 5.568157 26 C 3.218316 2.512411 1.526216 2.538094 3.003522 27 C 3.605763 3.567751 2.533143 3.629254 3.682332 28 C 4.237411 4.702532 3.806441 4.778957 4.684986 29 C 4.539650 5.064384 4.351023 5.133799 5.126157 30 C 4.232477 4.383416 3.849073 4.427619 4.658853 31 C 3.575531 3.107895 2.562999 3.125087 3.625058 32 H 3.131896 4.461688 5.200883 6.636369 7.615694 33 H 1.080475 2.854899 3.538901 4.812988 5.838203 34 H 4.374717 2.655284 1.924532 2.488058 3.075833 35 H 4.872777 2.750071 2.166481 1.092112 2.154495 36 H 8.144726 5.732912 5.869265 4.953826 5.683883 37 H 8.578974 6.487888 6.781100 6.303474 7.067064 38 H 10.039275 8.262416 8.510256 8.263377 8.882953 39 H 8.601659 7.243017 6.914313 7.064390 7.216323 40 H 6.851548 5.129165 4.619184 4.608331 4.789482 41 H 3.912789 3.807833 2.725394 3.871161 3.833171 42 H 5.363135 6.108962 5.433878 6.185455 6.094025 43 H 4.887277 5.066487 4.698357 5.102196 5.371888 44 H 2.733684 1.090368 2.190337 2.807916 4.226842 45 H 3.309034 1.090314 2.180516 2.761888 4.198646 46 H 6.023406 4.220515 2.781796 2.169515 1.092032 47 H 6.795321 4.715386 3.510907 2.171530 1.092348 48 H 5.800448 4.242373 2.824846 2.173977 1.092276 16 17 18 19 20 16 C 0.000000 17 C 2.431311 0.000000 18 C 2.226558 1.365992 0.000000 19 C 7.734888 6.613676 5.702198 0.000000 20 C 3.596566 2.537512 1.474674 4.227605 0.000000 21 C 4.716933 3.034785 2.503547 3.719595 1.400248 22 C 5.972912 4.411640 3.775462 2.453560 2.420879 23 C 6.316430 5.202724 4.266763 1.435443 2.792163 24 C 5.538461 4.939346 3.764791 2.453801 2.421009 25 C 4.155849 3.756626 2.486842 3.720116 1.399859 26 C 3.866645 6.243151 5.748609 10.258953 6.749653 27 C 4.882222 7.240951 6.555058 10.498517 7.364197 28 C 6.137893 8.534812 7.909093 11.834377 8.745718 29 C 6.585738 8.991423 8.551400 12.879886 9.539357 30 C 5.874182 8.214125 7.955372 12.694191 9.079972 31 C 4.527780 6.848304 6.598248 11.451441 7.747372 32 H 6.812127 8.021394 7.119070 8.896076 7.198960 33 H 5.697748 7.609081 7.193427 11.234957 8.049743 34 H 2.453044 4.195355 3.175587 7.072084 3.772403 35 H 2.120054 4.267329 4.329126 9.790048 5.699087 36 H 3.489714 1.079779 2.208775 6.611415 2.940066 37 H 4.822895 2.753579 2.729227 4.584755 2.161136 38 H 6.859522 5.077150 4.648619 2.675374 3.403677 39 H 6.179901 5.875682 4.633372 2.675760 3.403979 40 H 3.778624 4.023002 2.686491 4.593611 2.150932 41 H 4.904142 7.143552 6.283610 9.740609 6.905688 42 H 7.650929 10.059233 9.629244 13.898545 10.611259 43 H 6.517773 8.773186 8.654886 13.585932 9.854561 44 H 3.356345 5.095742 4.951290 9.787998 6.059520 45 H 2.579446 3.930880 3.509034 8.029996 4.423363 46 H 2.771806 4.805783 4.202394 8.590512 5.102857 47 H 2.697422 4.501035 4.416703 9.468481 5.611682 48 H 3.440346 5.716463 5.412487 10.249678 6.538478 21 22 23 24 25 21 C 0.000000 22 C 1.385602 0.000000 23 C 2.407637 1.399694 0.000000 24 C 2.789241 2.426714 1.399145 0.000000 25 C 2.414395 2.789162 2.407570 1.386119 0.000000 26 C 8.005949 9.042524 8.998186 7.904884 6.702705 27 C 8.679032 9.581307 9.337843 8.132044 7.056870 28 C 10.062232 10.964612 10.698366 9.472422 8.421660 29 C 10.818411 11.820479 11.681105 10.510624 9.378361 30 C 10.293841 11.396453 11.419669 10.343289 9.121402 31 C 8.937346 10.064393 10.147787 9.122039 7.867746 32 H 7.957231 8.390842 8.115047 7.366152 6.877881 33 H 9.046889 10.005239 10.067581 9.182838 8.135398 34 H 5.091798 5.978440 5.818380 4.709288 3.526909 35 H 6.793391 8.061475 8.385711 7.534664 6.162420 36 H 2.942644 4.261994 5.272412 5.281506 4.281300 37 H 1.084397 2.133403 3.385695 3.873403 3.401977 38 H 2.146855 1.083861 2.157581 3.408488 3.872998 39 H 3.873214 3.408598 2.157020 1.083981 2.147639 40 H 3.395686 3.872714 3.390751 2.142442 1.083569 41 H 8.239207 9.026552 8.651152 7.392612 6.419281 42 H 11.896415 12.887337 12.719959 11.529832 10.419497 43 H 11.021431 12.176215 12.282788 11.252746 9.998118 44 H 6.996858 8.149193 8.469528 7.717598 6.493439 45 H 5.341698 6.429143 6.724682 6.024296 4.851549 46 H 6.461595 7.448744 7.319117 6.159446 4.927969 47 H 6.817009 7.974588 8.117476 7.144990 5.828621 48 H 7.844104 8.946241 8.938069 7.824667 6.542592 26 27 28 29 30 26 C 0.000000 27 C 1.393745 0.000000 28 C 2.405792 1.385309 0.000000 29 C 2.825208 2.428902 1.384949 0.000000 30 C 2.443016 2.785965 2.380735 1.390396 0.000000 31 C 1.394881 2.378959 2.720503 2.394067 1.384309 32 H 5.559866 5.492864 6.270377 7.037803 7.091239 33 H 3.049791 3.543491 3.918310 3.899849 3.446017 34 H 3.196769 3.609139 4.993481 5.876979 5.634932 35 H 2.758425 4.040124 4.998658 5.055709 4.099480 36 H 7.296802 8.316144 9.604972 10.031218 9.209442 37 H 8.304629 9.118421 10.487243 11.129044 10.480146 38 H 10.013855 10.597449 11.981634 12.807373 12.337628 39 H 8.131939 8.174663 9.461990 10.592995 10.567284 40 H 5.898275 6.137651 7.480708 8.486304 8.320362 41 H 2.146029 1.081635 2.145997 3.402902 3.867493 42 H 3.908189 3.404876 2.147693 1.083162 2.162229 43 H 3.410120 3.868858 3.377272 2.162209 1.083386 44 H 2.752622 3.992847 4.928409 4.987669 4.058993 45 H 3.461356 4.469137 5.690065 6.121644 5.430972 46 H 3.332423 3.678455 4.770691 5.476138 5.248308 47 H 4.010171 4.742998 5.666716 5.989916 5.425483 48 H 2.668743 3.205866 3.956650 4.270900 3.875587 31 32 33 34 35 31 C 0.000000 32 H 6.399968 0.000000 33 H 2.983922 4.162713 0.000000 34 H 4.434772 5.025193 4.939728 0.000000 35 H 2.823837 7.125634 4.717980 3.490919 0.000000 36 H 7.845968 8.835480 8.537910 5.235583 5.212408 37 H 9.101489 8.415016 9.218546 5.622288 6.806299 38 H 10.990930 9.137330 10.836978 6.999166 8.928257 39 H 9.422503 7.413999 9.463012 4.995905 8.072148 40 H 7.124718 6.524919 7.563188 2.752356 5.623815 41 H 3.367015 5.154745 4.126442 3.169544 4.522615 42 H 3.386797 7.796241 4.661845 6.930395 6.062998 43 H 2.135599 7.883795 3.961862 6.556501 4.572182 44 H 2.821635 5.161003 2.696193 3.633666 2.562667 45 H 4.113844 4.605373 3.796704 2.539849 3.070298 46 H 4.258960 7.389777 6.180152 2.647864 3.061402 47 H 4.432649 8.586442 6.758212 3.889055 2.512481 48 H 3.076737 7.833330 5.640765 3.742861 2.474020 36 37 38 39 40 36 H 0.000000 37 H 2.336616 0.000000 38 H 4.726927 2.457393 0.000000 39 H 6.291865 4.957343 4.303474 0.000000 40 H 4.747473 4.298097 4.956558 2.472114 0.000000 41 H 8.219288 8.790102 10.065004 7.332742 5.455361 42 H 11.095145 12.212115 13.878737 11.571436 9.507738 43 H 9.719457 11.124038 13.085624 11.529135 9.238599 44 H 5.985842 7.000250 8.945400 8.242281 6.075882 45 H 4.836403 5.447394 7.241162 6.598844 4.561245 46 H 5.816641 6.899088 8.475688 6.380698 4.040619 47 H 5.393004 7.007421 8.908414 7.556002 5.157802 48 H 6.714283 8.125823 9.936748 8.085694 5.700153 41 42 43 44 45 41 H 0.000000 42 H 4.287895 0.000000 43 H 4.950471 2.518497 0.000000 44 H 4.475649 5.984618 4.538786 0.000000 45 H 4.538489 7.176810 6.087520 1.771956 0.000000 46 H 3.518074 6.436018 6.082739 4.762079 4.411303 47 H 4.911885 6.909372 6.005909 4.906887 4.853003 48 H 3.563880 5.172140 4.573787 4.424117 4.756238 46 47 48 46 H 0.000000 47 H 1.775960 0.000000 48 H 1.774634 1.771160 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2319103 0.0729735 0.0655472 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.4780262452 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4355699602 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-13308.chk" B after Tr= -0.000037 0.000015 -0.000016 Rot= 1.000000 0.000000 0.000000 0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 6.44D-15 for 3672. Iteration 1 A*A^-1 deviation from orthogonality is 2.99D-15 for 1331 711. Iteration 1 A^-1*A deviation from unit magnitude is 6.55D-15 for 3643. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 3660 3590. Error on total polarization charges = 0.01037 SCF Done: E(RwB97XD) = -1794.99735037 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 -0.000002134 0.000002457 -0.000000550 2 9 0.000000538 0.000002574 0.000001534 3 9 -0.000002251 -0.000000412 -0.000001086 4 8 -0.000001905 -0.000003768 0.000003033 5 7 -0.000000728 0.000000073 0.000001894 6 7 0.000003170 -0.000000832 0.000001142 7 7 0.000002565 -0.000004481 0.000003316 8 7 -0.000001115 0.000001727 0.000001885 9 7 -0.000001977 -0.000001138 -0.000003570 10 6 0.000002256 -0.000000407 -0.000004291 11 6 0.000005733 0.000002903 -0.000001261 12 6 0.000002030 0.000000297 -0.000001094 13 6 -0.000005825 -0.000000869 0.000001011 14 6 -0.000001944 0.000000970 0.000000473 15 6 -0.000001935 0.000001531 -0.000000342 16 6 0.000002702 0.000000748 -0.000000407 17 6 0.000001057 0.000002215 0.000001937 18 6 0.000000964 -0.000000010 -0.000001564 19 6 -0.000000839 -0.000003145 -0.000002097 20 6 -0.000001299 -0.000001449 0.000000630 21 6 0.000001601 -0.000000880 0.000001371 22 6 0.000003768 -0.000003093 -0.000003770 23 6 -0.000000606 -0.000001570 0.000000797 24 6 -0.000000907 -0.000001229 0.000002478 25 6 0.000001298 -0.000001653 -0.000002324 26 6 -0.000000524 0.000000314 0.000001880 27 6 0.000001384 -0.000000805 -0.000002637 28 6 -0.000001246 0.000000402 0.000000724 29 6 -0.000000119 0.000002195 0.000001130 30 6 0.000000011 0.000000317 -0.000000637 31 6 -0.000000223 0.000001643 0.000001222 32 1 -0.000000049 -0.000002302 -0.000001317 33 1 0.000000581 0.000000115 -0.000000565 34 1 0.000002223 0.000000954 -0.000002563 35 1 -0.000000272 0.000001790 0.000001553 36 1 0.000000226 0.000001774 0.000000727 37 1 0.000000808 0.000000726 0.000000393 38 1 0.000000576 -0.000000885 -0.000000363 39 1 -0.000000846 -0.000002663 -0.000001974 40 1 -0.000000872 -0.000000764 -0.000000434 41 1 -0.000001041 -0.000000653 -0.000001086 42 1 -0.000001230 0.000000213 0.000000921 43 1 -0.000000290 0.000001608 0.000000683 44 1 0.000000824 0.000001269 0.000001494 45 1 0.000001774 0.000000283 0.000000956 46 1 -0.000001757 0.000000982 0.000000240 47 1 -0.000002334 0.000001551 0.000000839 48 1 -0.000001823 0.000001378 -0.000000327 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005825 RMS 0.000001795 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000004390 RMS 0.000001019 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 43 42 45 44 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 DE= 4.83D-10 DEPred=-1.31D-10 R=-3.69D+00 Trust test=-3.69D+00 RLast= 2.44D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 -1 -1 0 -1 -1 ITU= 0 -1 -1 0 0 -1 0 0 -1 0 -1 -1 0 0 -1 -1 -1 -1 0 0 ITU= -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 1 -1 0 0 0 0 0 ITU= -1 0 0 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 0 -1 0 0 0 -1 ITU= 0 0 0 -1 0 0 0 0 0 0 -1 0 1 -1 1 1 1 0 -1 0 Eigenvalues --- 0.00000 0.00163 0.00299 0.00362 0.00459 Eigenvalues --- 0.00541 0.00786 0.00894 0.01024 0.01461 Eigenvalues --- 0.01554 0.01672 0.01859 0.01897 0.02035 Eigenvalues --- 0.02060 0.02097 0.02126 0.02145 0.02156 Eigenvalues --- 0.02199 0.02218 0.02243 0.02273 0.02330 Eigenvalues --- 0.02355 0.02379 0.02428 0.02513 0.02660 Eigenvalues --- 0.02832 0.03272 0.03436 0.03975 0.04232 Eigenvalues --- 0.04681 0.05021 0.05204 0.05375 0.05546 Eigenvalues --- 0.05698 0.05874 0.06178 0.06522 0.07421 Eigenvalues --- 0.08160 0.08285 0.08501 0.09265 0.10879 Eigenvalues --- 0.12212 0.13655 0.13903 0.14658 0.14920 Eigenvalues --- 0.15196 0.15407 0.15633 0.15793 0.15894 Eigenvalues --- 0.15996 0.16002 0.16066 0.16399 0.18422 Eigenvalues --- 0.18628 0.18897 0.19613 0.20060 0.20658 Eigenvalues --- 0.21732 0.21792 0.22045 0.22602 0.22914 Eigenvalues --- 0.23157 0.23344 0.23965 0.24345 0.24666 Eigenvalues --- 0.24871 0.25096 0.25365 0.26018 0.27612 Eigenvalues --- 0.28874 0.29379 0.30024 0.30083 0.30947 Eigenvalues --- 0.31508 0.32626 0.33509 0.33918 0.34436 Eigenvalues --- 0.34461 0.34594 0.34826 0.35223 0.35388 Eigenvalues --- 0.35489 0.35552 0.35572 0.35605 0.35695 Eigenvalues --- 0.35873 0.35906 0.36263 0.36546 0.37221 Eigenvalues --- 0.37498 0.38358 0.39390 0.39927 0.41048 Eigenvalues --- 0.42775 0.43438 0.43502 0.43987 0.45276 Eigenvalues --- 0.45665 0.46497 0.46712 0.47112 0.47853 Eigenvalues --- 0.48370 0.48515 0.49492 0.50434 0.51931 Eigenvalues --- 0.52050 0.52813 0.54087 0.55200 0.58959 Eigenvalues --- 0.63215 0.64923 1.27517 Eigenvalue 1 is 3.82D-07 Eigenvector: D74 D76 D73 D75 D58 1 -0.31235 -0.30297 -0.24640 -0.23702 0.19107 D57 D5 D19 D17 D61 1 0.17762 -0.17604 -0.16661 -0.16511 0.15262 En-DIIS/RFO-DIIS IScMMF= 0 using points: 101 100 99 98 97 RFO step: Lambda=-4.98488431D-10. DidBck=T Rises=F RFO-DIIS coefs: 0.11839 0.95545 -0.05020 -0.01104 -0.01260 Iteration 1 RMS(Cart)= 0.00015793 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27539 0.00000 0.00000 -0.00001 0.00000 3.27539 R2 3.24657 0.00000 0.00000 0.00002 0.00002 3.24659 R3 2.55986 0.00000 0.00000 -0.00001 -0.00001 2.55985 R4 2.54146 0.00000 0.00000 0.00001 0.00001 2.54147 R5 2.65406 0.00000 0.00001 0.00001 0.00002 2.65407 R6 1.84111 0.00000 -0.00001 0.00000 -0.00001 1.84110 R7 2.55558 0.00000 0.00000 0.00000 0.00001 2.55559 R8 2.54012 0.00000 0.00001 0.00000 0.00001 2.54013 R9 2.73568 0.00000 0.00000 -0.00001 -0.00001 2.73567 R10 2.49454 0.00000 0.00000 0.00000 0.00000 2.49454 R11 2.56898 0.00000 -0.00001 -0.00002 -0.00003 2.56895 R12 2.49730 0.00000 0.00000 0.00000 0.00000 2.49730 R13 2.46222 0.00000 0.00000 0.00000 0.00000 2.46222 R14 2.60716 0.00000 0.00000 0.00000 0.00000 2.60716 R15 2.19182 0.00000 0.00000 0.00000 -0.00001 2.19181 R16 2.04249 0.00000 -0.00001 -0.00001 -0.00001 2.04248 R17 2.04180 0.00000 0.00000 0.00000 0.00001 2.04181 R18 2.93578 0.00000 0.00001 -0.00003 -0.00002 2.93577 R19 2.06050 0.00000 0.00000 0.00000 0.00000 2.06050 R20 2.06039 0.00000 0.00000 0.00001 0.00001 2.06040 R21 2.95523 0.00000 -0.00001 -0.00001 -0.00001 2.95522 R22 2.88413 0.00000 0.00000 0.00001 0.00001 2.88414 R23 2.90170 0.00000 0.00000 0.00002 0.00002 2.90173 R24 2.84684 0.00000 0.00000 0.00001 0.00001 2.84684 R25 2.06379 0.00000 0.00000 -0.00001 0.00000 2.06379 R26 2.06364 0.00000 0.00000 0.00001 0.00001 2.06365 R27 2.06424 0.00000 0.00000 0.00000 0.00000 2.06424 R28 2.06410 0.00000 0.00000 0.00000 0.00000 2.06410 R29 2.58135 0.00000 0.00000 0.00000 0.00000 2.58135 R30 2.04049 0.00000 0.00000 0.00000 0.00000 2.04049 R31 2.78673 0.00000 0.00001 0.00001 0.00001 2.78674 R32 2.71259 0.00000 -0.00001 -0.00004 -0.00005 2.71254 R33 2.64609 0.00000 0.00000 0.00001 0.00001 2.64609 R34 2.64535 0.00000 0.00001 0.00001 0.00001 2.64536 R35 2.61841 0.00000 0.00000 0.00000 0.00000 2.61841 R36 2.04921 0.00000 0.00000 0.00001 0.00001 2.04922 R37 2.64504 0.00000 -0.00001 -0.00003 -0.00004 2.64500 R38 2.04820 0.00000 0.00000 0.00000 0.00000 2.04820 R39 2.64400 0.00000 0.00000 -0.00002 -0.00002 2.64398 R40 2.61939 0.00000 0.00000 0.00000 0.00000 2.61939 R41 2.04843 0.00000 0.00000 0.00000 0.00000 2.04843 R42 2.04765 0.00000 0.00000 0.00000 0.00000 2.04765 R43 2.63380 0.00000 0.00001 0.00000 0.00001 2.63380 R44 2.63594 0.00000 0.00000 -0.00001 -0.00001 2.63594 R45 2.61786 0.00000 0.00000 0.00000 0.00000 2.61785 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61717 0.00000 0.00000 0.00001 0.00001 2.61718 R48 2.62747 0.00000 0.00000 0.00001 0.00000 2.62747 R49 2.04688 0.00000 0.00000 0.00000 0.00000 2.04688 R50 2.61596 0.00000 0.00000 -0.00001 -0.00001 2.61595 R51 2.04730 0.00000 0.00000 0.00000 0.00000 2.04730 A1 1.56333 0.00000 0.00000 0.00000 0.00000 1.56333 A2 1.86062 0.00000 0.00001 -0.00001 0.00000 1.86062 A3 1.91280 0.00000 0.00000 0.00000 0.00000 1.91280 A4 2.11299 0.00000 -0.00001 0.00000 -0.00001 2.11299 A5 2.25552 0.00000 0.00002 0.00000 0.00001 2.25553 A6 1.78838 0.00000 0.00000 -0.00001 -0.00001 1.78837 A7 1.78571 0.00000 0.00000 0.00000 0.00000 1.78571 A8 1.95767 0.00000 0.00000 0.00002 0.00002 1.95768 A9 2.00893 0.00000 0.00000 0.00001 0.00002 2.00895 A10 2.12277 0.00000 -0.00001 -0.00001 -0.00001 2.12276 A11 2.15146 0.00000 0.00000 0.00000 0.00000 2.15146 A12 1.92894 0.00000 0.00000 0.00000 0.00000 1.92894 A13 2.14437 0.00000 0.00000 0.00002 0.00002 2.14439 A14 2.20984 0.00000 0.00001 -0.00002 -0.00001 2.20983 A15 1.95448 0.00000 0.00001 0.00001 0.00002 1.95451 A16 1.90064 0.00000 0.00001 -0.00001 0.00000 1.90063 A17 1.86029 0.00000 -0.00001 0.00000 -0.00001 1.86028 A18 1.93133 0.00000 0.00000 0.00001 0.00001 1.93134 A19 1.91788 0.00000 0.00000 -0.00001 -0.00001 1.91787 A20 1.89709 0.00000 -0.00001 0.00000 -0.00001 1.89709 A21 1.91354 0.00000 0.00000 -0.00002 -0.00002 1.91352 A22 1.92945 0.00000 0.00000 0.00001 0.00000 1.92946 A23 1.86965 0.00000 -0.00001 -0.00002 -0.00003 1.86962 A24 1.91500 0.00000 0.00001 0.00002 0.00002 1.91503 A25 1.90810 0.00000 0.00000 0.00000 0.00000 1.90810 A26 1.92753 0.00000 0.00001 0.00001 0.00002 1.92755 A27 1.94412 0.00000 0.00000 -0.00001 -0.00001 1.94412 A28 1.92664 0.00000 -0.00001 0.00003 0.00002 1.92666 A29 1.88489 0.00000 0.00000 -0.00001 0.00000 1.88489 A30 1.91482 0.00000 0.00001 -0.00001 0.00001 1.91483 A31 1.90222 0.00000 0.00000 0.00001 0.00001 1.90223 A32 1.88995 0.00000 -0.00001 -0.00002 -0.00002 1.88993 A33 1.92286 0.00000 -0.00001 -0.00003 -0.00004 1.92282 A34 1.92531 0.00000 0.00000 0.00002 0.00002 1.92533 A35 1.92877 0.00000 0.00000 0.00003 0.00003 1.92880 A36 1.89867 0.00000 0.00000 0.00000 0.00000 1.89866 A37 1.89667 0.00000 0.00000 -0.00001 -0.00002 1.89666 A38 1.89083 0.00000 0.00000 0.00000 0.00000 1.89083 A39 1.98477 0.00000 0.00000 -0.00001 -0.00001 1.98477 A40 2.14641 0.00000 -0.00002 -0.00001 -0.00003 2.14638 A41 2.15191 0.00000 0.00002 0.00001 0.00003 2.15195 A42 1.92595 0.00000 0.00000 0.00000 0.00000 1.92595 A43 2.10974 0.00000 -0.00001 0.00001 0.00001 2.10974 A44 2.24728 0.00000 0.00000 -0.00001 -0.00001 2.24728 A45 1.99295 0.00000 0.00000 -0.00001 -0.00001 1.99294 A46 2.08174 0.00000 0.00001 0.00002 0.00003 2.08178 A47 2.20845 0.00000 0.00000 -0.00002 -0.00002 2.20842 A48 2.11337 0.00000 0.00000 -0.00001 -0.00001 2.11335 A49 2.09042 0.00000 0.00001 0.00002 0.00002 2.09045 A50 2.07939 0.00000 0.00000 -0.00001 -0.00001 2.07938 A51 2.10630 0.00000 0.00000 0.00000 0.00000 2.10630 A52 2.10029 0.00000 0.00000 -0.00001 -0.00001 2.10028 A53 2.07645 0.00000 0.00000 0.00001 0.00001 2.07646 A54 2.08794 0.00000 0.00000 0.00001 0.00001 2.08795 A55 2.09922 0.00000 -0.00001 -0.00001 -0.00002 2.09920 A56 2.09599 0.00000 0.00000 0.00000 0.00000 2.09599 A57 2.09185 0.00000 0.00000 0.00001 0.00001 2.09186 A58 2.09286 0.00000 0.00000 0.00000 0.00000 2.09286 A59 2.09847 0.00000 0.00000 -0.00001 -0.00001 2.09846 A60 2.08788 0.00000 0.00000 0.00002 0.00002 2.08790 A61 2.09572 0.00000 0.00000 -0.00001 -0.00001 2.09571 A62 2.09958 0.00000 0.00000 -0.00001 -0.00002 2.09957 A63 2.10633 0.00000 0.00000 -0.00001 -0.00002 2.10632 A64 2.08526 0.00000 0.00000 0.00000 0.00000 2.08526 A65 2.09157 0.00000 0.00000 0.00002 0.00002 2.09159 A66 2.09923 0.00000 0.00001 0.00000 0.00001 2.09924 A67 2.13976 0.00000 -0.00001 -0.00001 -0.00001 2.13975 A68 2.04377 0.00000 0.00000 0.00000 0.00000 2.04378 A69 2.09304 0.00000 0.00000 -0.00001 -0.00001 2.09303 A70 2.08883 0.00000 0.00000 0.00001 0.00001 2.08884 A71 2.10130 0.00000 0.00000 0.00000 0.00000 2.10130 A72 2.06890 0.00000 0.00000 0.00001 0.00001 2.06891 A73 2.07604 0.00000 -0.00001 -0.00001 -0.00001 2.07603 A74 2.13824 0.00000 0.00000 0.00000 0.00001 2.13825 A75 2.06201 0.00000 0.00000 -0.00001 -0.00001 2.06200 A76 2.10255 0.00000 0.00000 0.00000 -0.00001 2.10254 A77 2.11863 0.00000 0.00000 0.00001 0.00001 2.11864 A78 2.08163 0.00000 0.00000 0.00000 0.00000 2.08164 A79 2.11828 0.00000 0.00000 0.00000 0.00000 2.11828 A80 2.08327 0.00000 0.00000 0.00000 0.00000 2.08327 A81 2.08377 0.00000 0.00000 0.00000 0.00000 2.08377 A82 2.05169 0.00000 0.00000 -0.00001 -0.00001 2.05169 A83 2.14768 0.00000 0.00000 0.00000 0.00000 2.14768 A84 3.14150 0.00000 0.00000 0.00001 0.00001 3.14152 A85 3.14191 0.00000 -0.00002 0.00006 0.00004 3.14196 D1 0.00025 0.00000 0.00000 -0.00001 -0.00001 0.00025 D2 3.12759 0.00000 0.00003 -0.00010 -0.00007 3.12752 D3 0.00808 0.00000 -0.00001 0.00003 0.00002 0.00810 D4 -3.11309 0.00000 0.00000 -0.00001 -0.00001 -3.11311 D5 1.26440 0.00000 -0.00005 0.00013 0.00008 1.26448 D6 -0.84904 0.00000 -0.00006 0.00012 0.00006 -0.84898 D7 -2.95006 0.00000 -0.00006 0.00011 0.00005 -2.95001 D8 0.00508 0.00000 0.00000 0.00001 0.00002 0.00510 D9 3.08668 0.00000 -0.00002 0.00007 0.00005 3.08673 D10 -0.00609 0.00000 0.00000 -0.00002 -0.00002 -0.00611 D11 -3.14015 0.00000 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0.00002 -3.13626 D30 0.95267 0.00000 -0.00001 0.00002 0.00001 0.95267 D31 3.07481 0.00000 -0.00001 0.00002 0.00001 3.07482 D32 -1.09208 0.00000 0.00000 0.00005 0.00005 -1.09203 D33 3.07675 0.00000 0.00001 0.00002 0.00002 3.07678 D34 -1.08430 0.00000 0.00001 0.00002 0.00003 -1.08426 D35 1.03200 0.00000 0.00002 0.00005 0.00007 1.03207 D36 -1.11127 0.00000 0.00000 0.00001 0.00001 -1.11126 D37 1.01086 0.00000 0.00000 0.00002 0.00002 1.01088 D38 3.12716 0.00000 0.00001 0.00004 0.00006 3.12722 D39 -1.04229 0.00000 -0.00001 -0.00001 -0.00002 -1.04230 D40 1.08950 0.00000 0.00000 0.00000 0.00000 1.08950 D41 -3.13055 0.00000 -0.00001 -0.00001 -0.00002 -3.13057 D42 3.12833 0.00000 -0.00001 0.00000 -0.00001 3.12832 D43 -1.02307 0.00000 0.00000 0.00001 0.00000 -1.02307 D44 1.04007 0.00000 -0.00002 0.00000 -0.00001 1.04005 D45 1.02377 0.00000 -0.00002 -0.00002 -0.00004 1.02373 D46 -3.12763 0.00000 -0.00001 -0.00001 -0.00002 -3.12766 D47 -1.06450 0.00000 -0.00002 -0.00002 -0.00004 -1.06454 D48 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1.36142 0.00000 0.00004 -0.00009 -0.00005 1.36137 D67 0.30965 0.00000 0.00001 0.00001 0.00002 0.30968 D68 -2.84755 0.00000 0.00004 -0.00009 -0.00005 -2.84760 D69 -0.01468 0.00000 0.00002 -0.00004 -0.00002 -0.01470 D70 3.13762 0.00000 0.00001 -0.00003 -0.00002 3.13760 D71 3.10444 0.00000 0.00001 0.00000 0.00001 3.10445 D72 -0.02645 0.00000 0.00000 0.00001 0.00001 -0.02644 D73 2.83197 0.00000 0.00001 0.00009 0.00010 2.83207 D74 -0.30741 0.00000 0.00001 0.00015 0.00016 -0.30725 D75 -0.32081 0.00000 0.00002 0.00008 0.00010 -0.32071 D76 2.82299 0.00000 0.00002 0.00014 0.00016 2.82315 D77 3.13259 0.00000 0.00000 -0.00001 -0.00001 3.13258 D78 -0.02753 0.00000 -0.00001 -0.00002 -0.00003 -0.02756 D79 -0.01120 0.00000 0.00000 -0.00006 -0.00007 -0.01126 D80 3.11186 0.00000 -0.00001 -0.00008 -0.00009 3.11178 D81 -3.13623 0.00000 0.00000 -0.00004 -0.00004 -3.13627 D82 -0.00115 0.00000 0.00000 0.00002 0.00002 -0.00113 D83 0.00753 0.00000 0.00001 0.00001 0.00002 0.00755 D84 -3.14058 0.00000 0.00000 0.00008 0.00008 -3.14050 D85 0.00727 0.00000 0.00000 0.00006 0.00006 0.00733 D86 3.13921 0.00000 0.00000 0.00001 0.00000 3.13921 D87 -3.11604 0.00000 0.00001 0.00007 0.00008 -3.11596 D88 0.01590 0.00000 0.00000 0.00002 0.00003 0.01592 D89 3.13799 0.00000 -0.00001 -0.00001 -0.00002 3.13797 D90 0.00040 0.00000 0.00000 0.00000 0.00000 0.00040 D91 0.00603 0.00000 -0.00001 0.00004 0.00003 0.00606 D92 -3.13155 0.00000 0.00000 0.00005 0.00005 -3.13150 D93 3.14159 0.00000 0.00002 -0.00004 -0.00002 3.14157 D94 0.00315 0.00000 0.00002 -0.00002 0.00000 0.00315 D95 -0.00401 0.00000 0.00000 -0.00004 -0.00004 -0.00405 D96 3.14074 0.00000 0.00000 -0.00003 -0.00002 3.14072 D97 -0.00001 0.00000 0.00000 0.00004 0.00003 0.00002 D98 -3.13507 0.00000 0.00000 -0.00002 -0.00003 -3.13510 D99 3.13841 0.00000 -0.00001 0.00002 0.00002 3.13843 D100 0.00336 0.00000 0.00000 -0.00004 -0.00004 0.00331 D101 -3.10966 0.00000 0.00000 -0.00001 -0.00001 -3.10967 D102 0.02719 0.00000 0.00000 -0.00004 -0.00004 0.02716 D103 0.00175 0.00000 0.00001 -0.00003 -0.00002 0.00173 D104 3.13860 0.00000 0.00001 -0.00006 -0.00005 3.13856 D105 -0.02215 0.00000 0.00001 0.00004 0.00006 -0.02210 D106 3.10871 0.00000 0.00002 0.00006 0.00007 3.10878 D107 -3.13280 0.00000 0.00000 0.00007 0.00007 -3.13274 D108 -0.00194 0.00000 0.00000 0.00008 0.00008 -0.00186 D109 3.13917 0.00000 0.00000 -0.00001 0.00000 3.13917 D110 -0.00042 0.00000 -0.00001 -0.00001 -0.00002 -0.00044 D111 0.00235 0.00000 0.00000 0.00002 0.00002 0.00237 D112 -3.13724 0.00000 -0.00001 0.00001 0.00000 -3.13724 D113 -3.14041 0.00000 -0.00002 0.00001 -0.00001 -3.14042 D114 0.00062 0.00000 0.00001 0.00002 0.00002 0.00064 D115 -0.00083 0.00000 -0.00001 0.00002 0.00001 -0.00081 D116 3.14020 0.00000 0.00002 0.00002 0.00004 3.14024 D117 0.00067 0.00000 0.00002 0.00002 0.00004 0.00071 D118 3.14114 0.00000 0.00002 0.00000 0.00002 3.14117 D119 -3.14035 0.00000 -0.00001 0.00002 0.00001 -3.14034 D120 0.00012 0.00000 -0.00001 0.00000 -0.00001 0.00012 D121 3.13178 0.00000 -0.00001 -0.00006 -0.00008 3.13170 D122 0.00074 0.00000 -0.00002 -0.00008 -0.00009 0.00065 D123 -0.00872 0.00000 -0.00001 -0.00004 -0.00006 -0.00877 D124 -3.13976 0.00000 -0.00002 -0.00005 -0.00007 -3.13983 Item Value Threshold Converged? Maximum Force 0.000004 0.000002 NO RMS Force 0.000001 0.000001 NO Maximum Displacement 0.000767 0.000006 NO RMS Displacement 0.000158 0.000004 NO Predicted change in Energy=-8.150326D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992863 7.927771 6.677315 2 9 0 -2.007014 10.812343 2.835644 3 9 0 2.412024 9.469471 -0.000151 4 8 0 1.073035 8.393503 4.471198 5 7 0 1.117344 11.169787 5.084306 6 7 0 2.151945 10.906639 5.914504 7 7 0 2.699624 12.551058 4.462182 8 7 0 -0.511372 7.358194 6.486292 9 7 0 3.789633 4.281633 11.978674 10 6 0 3.071602 11.759494 5.502908 11 6 0 1.464042 12.145465 4.227176 12 6 0 -0.104778 10.396222 5.145283 13 6 0 -0.064448 9.169090 4.193439 14 6 0 -1.365159 8.319528 4.372234 15 6 0 -1.373762 7.104305 3.433617 16 6 0 -1.499341 7.859399 5.800441 17 6 0 -2.209262 7.235604 8.040573 18 6 0 -0.890943 7.007048 7.765373 19 6 0 2.997729 4.744073 11.268530 20 6 0 0.109659 6.428868 8.681444 21 6 0 -0.108523 6.398183 10.064253 22 6 0 0.832662 5.843292 10.916402 23 6 0 2.017434 5.316029 10.389718 24 6 0 2.251329 5.348995 9.010668 25 6 0 1.300676 5.902660 8.167434 26 6 0 0.062469 9.652410 2.751339 27 6 0 1.188003 9.325506 1.997125 28 6 0 1.313235 9.799674 0.701531 29 6 0 0.352858 10.600172 0.105735 30 6 0 -0.775688 10.932457 0.846799 31 6 0 -0.899286 10.457718 2.141265 32 1 0 4.042711 11.816847 5.973925 33 1 0 0.794511 12.524876 3.468750 34 1 0 0.904706 7.946541 5.320365 35 1 0 -2.219756 8.957127 4.135938 36 1 0 -2.757784 7.021950 8.945778 37 1 0 -1.011751 6.825231 10.485840 38 1 0 0.657982 5.825010 11.985940 39 1 0 3.170132 4.940653 8.605605 40 1 0 1.475610 5.924512 7.098303 41 1 0 1.961362 8.705565 2.430158 42 1 0 0.485324 10.953646 -0.909522 43 1 0 -1.559065 11.555656 0.432468 44 1 0 -0.946124 11.045245 4.900726 45 1 0 -0.210106 10.061540 6.177604 46 1 0 -0.494514 6.482463 3.614667 47 1 0 -2.270300 6.502877 3.600131 48 1 0 -1.365165 7.426677 2.390031 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.904191 0.000000 3 F 8.728012 5.419680 0.000000 4 O 4.649235 4.244117 4.789944 0.000000 5 N 5.471942 3.865988 5.515340 2.843522 0.000000 6 N 5.993712 5.175443 6.092309 3.092414 1.352359 7 N 7.660679 5.274581 5.430590 4.464429 2.190561 8 N 2.553175 5.243598 7.421434 2.764564 4.375674 9 N 9.348848 12.643033 13.126451 8.980510 10.105449 10 C 7.269049 5.814098 5.996908 4.048282 2.083772 11 C 6.607279 3.970114 5.092141 3.780165 1.344180 12 C 4.096512 3.020942 5.802470 2.419198 1.447655 13 C 4.035607 2.883999 4.879482 1.404476 2.488587 14 C 2.848911 2.997868 5.891284 2.441323 3.846277 15 C 3.717682 3.808953 5.631780 2.953883 5.045645 16 C 1.733260 4.215167 7.178995 2.944363 4.280019 17 C 1.718021 6.318643 9.539376 4.985443 5.940002 18 C 2.539619 6.326778 8.790705 4.078120 5.343196 19 C 8.191604 11.531909 12.233381 7.951510 9.114290 20 C 3.986086 7.607138 9.482418 4.744898 6.035822 21 C 4.704296 8.679969 10.820268 6.054721 7.005057 22 C 6.078614 9.902216 11.610973 6.935561 7.903540 23 C 6.760637 10.172005 11.196257 6.737330 7.951355 24 C 6.292549 9.279687 9.909542 5.591439 7.112234 25 C 4.975540 7.967044 8.981463 4.462990 6.105892 26 C 5.265237 2.373882 3.622785 2.358814 2.976227 27 C 6.429423 3.622421 2.346926 2.646297 3.596812 28 C 7.599769 4.074799 1.344889 4.030558 4.596118 29 C 7.843548 3.614750 2.351565 4.944220 5.069031 30 C 6.923794 2.342241 3.608207 4.795866 4.647188 31 C 5.599950 1.354615 4.065350 3.685054 3.638039 32 H 8.069633 6.888905 6.622605 4.774562 3.125361 33 H 6.765535 3.343969 4.897460 4.260366 2.133193 34 H 4.127070 4.781712 5.735784 0.974266 3.238867 35 H 2.848836 2.275489 6.230820 3.357461 4.114791 36 H 2.453915 7.229418 10.618236 6.047992 6.865285 37 H 4.432297 8.684072 11.343291 6.556045 7.251537 38 H 6.777298 10.756561 12.650104 7.952406 8.741293 39 H 7.115032 9.724816 9.754177 5.780425 7.444165 40 H 4.915030 7.361374 7.989472 3.627625 5.630049 41 H 6.571731 4.511201 2.587094 2.247744 3.718771 42 H 8.877713 4.500886 2.596517 5.987644 6.030932 43 H 7.363114 2.555079 4.506537 5.765285 5.380675 44 H 4.130866 2.333301 6.146448 3.360541 2.075359 45 H 3.542093 3.867982 6.737267 2.709357 2.045882 46 H 4.208381 4.652139 5.516982 2.615900 5.170003 47 H 3.467201 4.384662 6.609604 3.938416 5.954743 48 H 4.613166 3.474662 4.914583 3.348258 5.237637 6 7 8 9 10 6 N 0.000000 7 N 2.261262 0.000000 8 N 4.473439 6.432212 0.000000 9 N 9.129451 11.228052 7.624311 0.000000 10 C 1.320054 1.359430 5.759878 9.918141 0.000000 11 C 2.203401 1.321513 5.650118 11.284235 2.088232 12 C 2.438242 3.602030 3.345630 9.962422 3.475025 13 C 3.300536 4.376074 2.955717 9.967500 4.273138 14 C 4.630525 5.868254 2.474340 10.036653 5.726835 15 C 5.748317 6.878775 3.182295 10.375265 6.761214 16 C 4.757160 6.436917 1.302951 8.885056 6.016044 17 C 6.084143 8.071933 2.305135 7.760240 7.402219 18 C 5.281259 7.385072 1.379647 6.862039 6.588343 19 C 8.207202 10.361672 6.482069 1.159856 9.080969 20 C 5.646001 7.873455 2.463335 5.387443 6.876902 21 C 6.531179 8.782184 3.726353 4.831192 7.724165 22 C 7.238575 9.494031 4.871061 3.508686 8.325877 23 C 7.162440 9.377990 5.079571 2.595273 8.155392 24 C 6.362666 8.529912 4.247573 3.509230 7.353348 25 C 5.553391 7.738678 2.868507 4.831996 6.673708 26 C 3.993070 4.275948 4.420700 11.308434 4.589751 27 C 4.333016 4.331939 5.187564 11.482180 4.665058 28 C 5.394802 4.861551 6.538614 12.796689 5.475944 29 C 6.088714 5.319013 7.208941 13.881716 6.153460 30 C 5.852634 5.269597 6.681998 13.747518 6.096308 31 C 4.873281 4.766643 5.351335 12.526156 5.363135 32 H 2.099287 2.151352 6.393886 9.638491 1.080833 33 H 3.231569 2.148733 6.124173 12.220500 3.147818 34 H 3.266617 5.015953 1.926347 8.129417 4.389462 35 H 5.106433 6.101072 3.316523 10.930759 6.141688 36 H 6.955924 8.969781 3.347910 7.718579 8.263137 37 H 6.896664 9.101860 4.065810 5.634867 8.114822 38 H 8.057122 10.296356 5.827878 3.491318 9.114460 39 H 6.623573 8.677995 4.887685 3.492231 7.492198 40 H 5.165307 7.235914 2.525490 5.645509 6.256156 41 H 4.125738 4.411572 4.937818 10.681194 4.472237 42 H 7.024753 6.025782 8.283643 14.884213 6.961141 43 H 6.651732 5.946920 7.440775 14.657246 6.869788 44 H 3.262666 3.968787 4.037001 10.875256 4.124912 45 H 2.522439 4.196058 2.737541 9.113597 3.756044 46 H 5.645026 6.910039 3.002236 9.651641 6.643018 47 H 6.656252 7.875517 3.486448 10.576232 7.732302 48 H 6.074710 6.861166 4.184854 11.331606 6.938891 11 12 13 14 15 11 C 0.000000 12 C 2.522691 0.000000 13 C 3.346077 1.553540 0.000000 14 C 4.760590 2.549279 1.563833 0.000000 15 C 5.839192 3.921331 2.560268 1.535527 0.000000 16 C 5.443084 2.968081 2.521242 1.506485 2.487528 17 C 7.220935 4.775046 4.810305 3.917156 4.683946 18 C 6.668443 4.355391 4.256317 3.668907 4.359666 19 C 10.330221 8.891934 8.889016 8.909409 9.277203 20 C 7.372540 5.318864 5.261304 4.931428 5.495130 21 C 8.341204 6.338816 6.492020 6.137571 6.787103 22 C 9.212045 7.410383 7.554070 7.334051 7.902566 23 C 9.215442 7.603699 7.587766 7.528151 7.942638 24 C 8.348271 6.779893 6.569752 6.589243 6.879383 25 C 7.384100 5.594711 5.322195 5.229863 5.568267 26 C 3.218358 2.512408 1.526223 2.538109 3.003515 27 C 3.605759 3.567719 2.533160 3.629294 3.682375 28 C 4.237410 4.702506 3.806451 4.778984 4.685004 29 C 4.539707 5.064393 4.351030 5.133803 5.126119 30 C 4.232579 4.383450 3.849068 4.427591 4.658762 31 C 3.575589 3.107917 2.562993 3.125078 3.625007 32 H 3.131877 4.461669 5.200913 6.636393 7.615734 33 H 1.080479 2.854935 3.538967 4.813046 5.838256 34 H 4.374802 2.655306 1.924538 2.488043 3.075808 35 H 4.872801 2.750073 2.166469 1.092110 2.154509 36 H 8.144903 5.733055 5.869327 4.953829 5.683856 37 H 8.579355 6.488153 6.781251 6.303491 7.067021 38 H 10.039737 8.262709 8.510455 8.263428 8.882951 39 H 8.601785 7.243072 6.914434 7.064495 7.216497 40 H 6.851552 5.129142 4.619231 4.608419 4.789651 41 H 3.912737 3.807776 2.725421 3.871230 3.833277 42 H 5.363206 6.108977 5.433884 6.185451 6.093971 43 H 4.887419 5.066544 4.698349 5.102145 5.371756 44 H 2.733689 1.090368 2.190335 2.807923 4.226854 45 H 3.309031 1.090317 2.180503 2.761904 4.198667 46 H 6.023346 4.220449 2.781708 2.169502 1.092037 47 H 6.795388 4.715413 3.510910 2.171553 1.092347 48 H 5.800558 4.242427 2.824916 2.174008 1.092277 16 17 18 19 20 16 C 0.000000 17 C 2.431317 0.000000 18 C 2.226569 1.365993 0.000000 19 C 7.734914 6.613637 5.702187 0.000000 20 C 3.596593 2.537506 1.474681 4.227587 0.000000 21 C 4.716950 3.034742 2.503546 3.719566 1.400251 22 C 5.972938 4.411602 3.775464 2.453526 2.420882 23 C 6.316479 5.202712 4.266778 1.435417 2.792171 24 C 5.538521 4.939358 3.764808 2.453770 2.421005 25 C 4.155909 3.756661 2.486870 3.720096 1.399865 26 C 3.866673 6.243213 5.748693 10.259145 6.749785 27 C 4.882264 7.241020 6.555148 10.498743 7.364338 28 C 6.137926 8.534868 7.909174 11.834614 8.745853 29 C 6.585754 8.991464 8.551470 12.880110 9.539482 30 C 5.874174 8.214149 7.955425 12.694379 9.080078 31 C 4.527791 6.848349 6.598317 11.451612 7.747486 32 H 6.812183 8.021595 7.119298 8.896570 7.199297 33 H 5.697825 7.609246 7.193619 11.235286 8.050002 34 H 2.453061 4.195445 3.175700 7.072285 3.772570 35 H 2.120041 4.267309 4.329128 9.790089 5.699114 36 H 3.489720 1.079778 2.208772 6.611341 2.940043 37 H 4.822884 2.753501 2.729210 4.584731 2.161136 38 H 6.859532 5.077084 4.648609 2.675354 3.403673 39 H 6.179968 5.875708 4.633391 2.675731 3.403973 40 H 3.778699 4.023073 2.686530 4.593591 2.150937 41 H 4.904209 7.143644 6.283719 9.740857 6.905848 42 H 7.650938 10.059266 9.629307 13.898774 10.611379 43 H 6.517746 8.773190 8.654925 13.586106 9.854654 44 H 3.356360 5.095834 4.951393 9.788140 6.059658 45 H 2.579497 3.931055 3.509198 8.030142 4.423548 46 H 2.771865 4.805853 4.202465 8.590657 5.102953 47 H 2.697387 4.500905 4.416567 9.468362 5.611544 48 H 3.440370 5.716435 5.412512 10.249827 6.538548 21 22 23 24 25 21 C 0.000000 22 C 1.385602 0.000000 23 C 2.407630 1.399674 0.000000 24 C 2.789219 2.426679 1.399133 0.000000 25 C 2.414396 2.789155 2.407577 1.386121 0.000000 26 C 8.006118 9.042722 8.998384 7.905042 6.702824 27 C 8.679214 9.581524 9.338067 8.132226 7.057002 28 C 10.062410 10.964830 10.698595 9.472609 8.421792 29 C 10.818579 11.820687 11.681322 10.510799 9.378484 30 C 10.293988 11.396635 11.419856 10.343435 9.121504 31 C 8.937497 10.064571 10.147965 9.122178 7.867852 32 H 7.957729 8.391415 8.115516 7.366408 6.878069 33 H 9.047237 10.005626 10.067911 9.183053 8.135575 34 H 5.092005 5.978669 5.818600 4.709456 3.527044 35 H 6.793409 8.061509 8.385770 7.534734 6.162481 36 H 2.942559 4.261913 5.272366 5.281497 4.281323 37 H 1.084401 2.133413 3.385690 3.873384 3.401979 38 H 2.146844 1.083863 2.157567 3.408458 3.872993 39 H 3.873194 3.408563 2.157007 1.083982 2.147631 40 H 3.395688 3.872707 3.390758 2.142452 1.083568 41 H 8.239407 9.026788 8.651399 7.392818 6.419433 42 H 11.896580 12.887546 12.720177 11.530007 10.419615 43 H 11.021564 12.176385 12.282961 11.252878 9.998209 44 H 6.997054 8.149402 8.469689 7.717681 6.493510 45 H 5.341960 6.429401 6.724858 6.024367 4.851615 46 H 6.461675 7.448844 7.319274 6.159645 4.928140 47 H 6.816825 7.974412 8.117375 7.144962 5.828584 48 H 7.844146 8.946315 8.938222 7.824872 6.542761 26 27 28 29 30 26 C 0.000000 27 C 1.393748 0.000000 28 C 2.405788 1.385309 0.000000 29 C 2.825208 2.428908 1.384953 0.000000 30 C 2.443011 2.785969 2.380735 1.390398 0.000000 31 C 1.394878 2.378962 2.720498 2.394064 1.384304 32 H 5.559871 5.492821 6.270340 7.037824 7.091300 33 H 3.049857 3.543514 3.918329 3.899925 3.446149 34 H 3.196755 3.609117 4.993458 5.876960 5.634910 35 H 2.758457 4.040179 4.998706 5.055737 4.099475 36 H 7.296864 8.316213 9.605028 10.031258 9.209464 37 H 8.304781 9.118584 10.487401 11.129192 10.480274 38 H 10.014064 10.597680 11.981869 12.807597 12.337823 39 H 8.132075 8.174826 9.462163 10.593157 10.567416 40 H 5.898329 6.137711 7.480771 8.486364 8.320406 41 H 2.146035 1.081632 2.145995 3.402905 3.867495 42 H 3.908187 3.404878 2.147692 1.083161 2.162235 43 H 3.410116 3.868864 3.377274 2.162211 1.083387 44 H 2.752656 3.992857 4.928427 4.987723 4.059075 45 H 3.461354 4.469101 5.690036 6.121654 5.431009 46 H 3.332285 3.678342 4.770556 5.475963 5.248104 47 H 4.010214 4.743071 5.666787 5.989957 5.425485 48 H 2.668814 3.206024 3.956763 4.270911 3.875506 31 32 33 34 35 31 C 0.000000 32 H 6.399988 0.000000 33 H 2.984008 4.162693 0.000000 34 H 4.434757 5.025285 4.939816 0.000000 35 H 2.823850 7.125636 4.718027 3.490904 0.000000 36 H 7.846012 8.835705 8.538082 5.235678 5.212384 37 H 9.101623 8.415533 9.218899 5.622479 6.806285 38 H 10.991118 9.137988 10.837407 6.999404 8.928273 39 H 9.422625 7.414120 9.463155 4.996031 8.072229 40 H 7.124767 6.524863 7.563224 2.752380 5.623886 41 H 3.367017 5.154646 4.126421 3.169532 4.522689 42 H 3.386797 7.796278 4.661933 6.930372 6.063020 43 H 2.135595 7.883899 3.962034 6.556479 4.572150 44 H 2.821703 5.160969 2.696233 3.633681 2.562670 45 H 4.113873 4.605327 3.796732 2.539859 3.070313 46 H 4.258803 7.389733 6.180099 2.647781 3.061396 47 H 4.432689 8.586459 6.758313 3.888963 2.512566 48 H 3.076709 7.833454 5.640875 3.742917 2.474024 36 37 38 39 40 36 H 0.000000 37 H 2.336476 0.000000 38 H 4.726807 2.457387 0.000000 39 H 6.291876 4.957324 4.303446 0.000000 40 H 4.747542 4.298100 4.956552 2.472113 0.000000 41 H 8.219380 8.790283 10.065255 7.332928 5.455437 42 H 11.095176 12.212261 13.878964 11.571600 9.507792 43 H 9.719459 11.124153 13.085806 11.529256 9.238636 44 H 5.985939 7.000452 8.945629 8.242314 6.075858 45 H 4.836586 5.447681 7.241445 6.598839 4.561175 46 H 5.816716 6.899133 8.475771 6.380930 4.040844 47 H 5.392868 7.007200 8.908206 7.556032 5.157864 48 H 6.714240 8.125808 9.936797 8.085950 5.700380 41 42 43 44 45 41 H 0.000000 42 H 4.287892 0.000000 43 H 4.950474 2.518507 0.000000 44 H 4.475632 5.984681 4.538893 0.000000 45 H 4.538424 7.176825 6.087583 1.771953 0.000000 46 H 3.518035 6.435825 6.082512 4.762025 4.411272 47 H 4.911989 6.909397 6.005874 4.906944 4.853025 48 H 3.564119 5.172124 4.573633 4.424164 4.756298 46 47 48 46 H 0.000000 47 H 1.775963 0.000000 48 H 1.774628 1.771163 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2319135 0.0729706 0.0655449 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.4602628445 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4178070561 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-13308.chk" B after Tr= -0.000199 0.000010 0.000001 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 7.44D-15 for 3673. Iteration 1 A*A^-1 deviation from orthogonality is 2.30D-15 for 3635 726. Iteration 1 A^-1*A deviation from unit magnitude is 7.66D-15 for 3673. Iteration 1 A^-1*A deviation from orthogonality is 5.06D-15 for 2929 902. Error on total polarization charges = 0.01037 SCF Done: E(RwB97XD) = -1794.99735036 A.U. after 6 cycles NFock= 6 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 -0.000001332 -0.000000921 0.000005984 2 9 -0.000002877 0.000000811 0.000003524 3 9 -0.000004241 -0.000000029 0.000002385 4 8 -0.000005549 -0.000005029 0.000002454 5 7 0.000003536 0.000000775 -0.000002754 6 7 -0.000001546 0.000003462 -0.000001118 7 7 0.000000154 0.000000045 -0.000005041 8 7 0.000008877 0.000003496 -0.000004377 9 7 0.000004906 -0.000003526 0.000002713 10 6 0.000007793 -0.000006347 0.000005531 11 6 -0.000000522 0.000000699 -0.000001100 12 6 -0.000004211 0.000001412 0.000005283 13 6 0.000008103 -0.000001371 -0.000004967 14 6 -0.000002911 -0.000000400 -0.000001545 15 6 0.000004626 0.000000971 0.000004318 16 6 0.000002364 -0.000003590 0.000001015 17 6 -0.000000750 0.000006020 -0.000001839 18 6 -0.000002738 -0.000001168 -0.000001276 19 6 0.000004556 -0.000009628 0.000002565 20 6 0.000002993 0.000003047 -0.000001051 21 6 -0.000000933 -0.000000934 -0.000003145 22 6 -0.000011538 0.000007936 0.000007184 23 6 -0.000002573 0.000001457 -0.000007272 24 6 0.000003605 -0.000005277 -0.000014725 25 6 -0.000004475 0.000003314 0.000003303 26 6 -0.000001212 0.000000223 0.000005283 27 6 -0.000001133 0.000001707 -0.000002550 28 6 -0.000000799 0.000001648 -0.000004686 29 6 -0.000000802 -0.000003302 0.000004790 30 6 0.000003036 0.000005627 -0.000006457 31 6 -0.000000953 -0.000000500 0.000001370 32 1 0.000005339 -0.000002395 0.000000250 33 1 0.000000690 -0.000001762 0.000002941 34 1 0.000002082 -0.000000324 0.000001983 35 1 -0.000001578 0.000002573 -0.000000032 36 1 -0.000001396 0.000002051 0.000000317 37 1 0.000002916 -0.000003095 0.000000605 38 1 0.000000945 -0.000001940 -0.000000718 39 1 -0.000001030 -0.000002284 -0.000001466 40 1 -0.000001049 -0.000003149 -0.000000980 41 1 -0.000000914 -0.000002754 -0.000000506 42 1 -0.000001573 0.000001156 0.000000155 43 1 0.000000960 0.000002259 0.000001519 44 1 0.000000449 0.000000933 0.000000524 45 1 0.000001112 0.000000404 -0.000000741 46 1 -0.000004881 0.000000726 -0.000000454 47 1 -0.000003042 0.000002867 0.000001393 48 1 -0.000002483 0.000004106 0.000001408 ------------------------------------------------------------------- Cartesian Forces: Max 0.000014725 RMS 0.000003642 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000015000 RMS 0.000002580 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 43 42 45 44 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 DE= 4.00D-09 DEPred=-8.15D-10 R=-4.91D+00 Trust test=-4.91D+00 RLast= 6.62D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 -1 -1 0 -1 ITU= -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 -1 0 0 -1 -1 -1 -1 0 ITU= 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 1 -1 0 0 0 0 ITU= 0 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 0 -1 0 0 0 ITU= -1 0 0 0 -1 0 0 0 0 0 0 -1 0 1 -1 1 1 1 0 -1 Eigenvalues --- 0.00000 0.00176 0.00236 0.00298 0.00459 Eigenvalues --- 0.00680 0.00806 0.00839 0.01403 0.01526 Eigenvalues --- 0.01655 0.01712 0.01896 0.01958 0.02054 Eigenvalues --- 0.02100 0.02112 0.02140 0.02146 0.02169 Eigenvalues --- 0.02198 0.02208 0.02244 0.02267 0.02320 Eigenvalues --- 0.02352 0.02369 0.02414 0.02510 0.02669 Eigenvalues --- 0.02842 0.03252 0.03369 0.04174 0.04468 Eigenvalues --- 0.04781 0.05000 0.05170 0.05446 0.05589 Eigenvalues --- 0.05755 0.05944 0.06073 0.06644 0.07304 Eigenvalues --- 0.07928 0.08287 0.08401 0.09313 0.11112 Eigenvalues --- 0.12519 0.13759 0.14296 0.14565 0.15112 Eigenvalues --- 0.15283 0.15615 0.15635 0.15853 0.15925 Eigenvalues --- 0.15994 0.16002 0.16061 0.16447 0.17860 Eigenvalues --- 0.18666 0.19118 0.20004 0.20434 0.21086 Eigenvalues --- 0.21747 0.21791 0.22049 0.22502 0.22750 Eigenvalues --- 0.23063 0.23311 0.24036 0.24304 0.24684 Eigenvalues --- 0.24953 0.25028 0.25391 0.26231 0.27718 Eigenvalues --- 0.28965 0.29611 0.30145 0.30986 0.31108 Eigenvalues --- 0.31524 0.32941 0.33528 0.34241 0.34456 Eigenvalues --- 0.34570 0.34681 0.34965 0.35398 0.35453 Eigenvalues --- 0.35515 0.35553 0.35579 0.35693 0.35720 Eigenvalues --- 0.35890 0.36127 0.36537 0.36662 0.37301 Eigenvalues --- 0.37391 0.38642 0.39119 0.40790 0.41284 Eigenvalues --- 0.42613 0.43514 0.43560 0.44225 0.45519 Eigenvalues --- 0.45714 0.46172 0.46904 0.47492 0.48199 Eigenvalues --- 0.48407 0.49112 0.49432 0.50512 0.51890 Eigenvalues --- 0.52195 0.52938 0.53999 0.55213 0.58840 Eigenvalues --- 0.63499 0.64967 1.27112 Eigenvalue 1 is 6.96D-07 Eigenvector: D19 D18 D17 D65 D63 1 -0.29214 -0.27834 -0.27604 -0.27018 -0.25754 D67 D76 D75 D74 D73 1 -0.25203 0.24630 0.24509 0.22746 0.22626 En-DIIS/RFO-DIIS IScMMF= 0 using points: 102 101 100 99 98 RFO step: Lambda=-3.02549489D-09. DidBck=T Rises=F RFO-DIIS coefs: 0.02248 0.10455 0.92020 -0.06132 0.01410 Iteration 1 RMS(Cart)= 0.00018354 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27539 0.00000 0.00001 0.00000 0.00000 3.27539 R2 3.24659 -0.00001 -0.00002 0.00000 -0.00002 3.24657 R3 2.55985 0.00000 0.00001 0.00000 0.00001 2.55986 R4 2.54147 0.00000 -0.00001 0.00000 -0.00001 2.54146 R5 2.65407 0.00000 -0.00001 0.00000 -0.00001 2.65406 R6 1.84110 0.00000 0.00000 0.00000 0.00000 1.84110 R7 2.55559 0.00000 0.00000 0.00000 0.00000 2.55559 R8 2.54013 0.00000 0.00000 0.00000 -0.00001 2.54013 R9 2.73567 0.00000 0.00001 0.00000 0.00001 2.73568 R10 2.49454 0.00000 0.00000 0.00000 0.00000 2.49454 R11 2.56895 0.00001 0.00002 0.00000 0.00002 2.56897 R12 2.49730 0.00000 0.00000 0.00000 0.00000 2.49730 R13 2.46222 0.00000 0.00000 0.00000 0.00000 2.46222 R14 2.60716 0.00000 0.00000 0.00000 0.00000 2.60716 R15 2.19181 0.00001 0.00000 0.00000 0.00000 2.19181 R16 2.04248 0.00000 0.00001 0.00000 0.00001 2.04249 R17 2.04181 0.00000 0.00000 0.00000 0.00000 2.04181 R18 2.93577 0.00001 0.00003 -0.00001 0.00002 2.93578 R19 2.06050 0.00000 0.00000 0.00000 0.00000 2.06050 R20 2.06040 0.00000 -0.00001 0.00000 0.00000 2.06040 R21 2.95522 0.00000 0.00001 0.00000 0.00001 2.95522 R22 2.88414 0.00000 -0.00001 -0.00001 -0.00002 2.88413 R23 2.90173 -0.00001 -0.00002 0.00000 -0.00002 2.90171 R24 2.84684 -0.00001 -0.00001 -0.00001 -0.00002 2.84683 R25 2.06379 0.00000 0.00001 0.00000 0.00001 2.06380 R26 2.06365 0.00000 -0.00001 0.00000 -0.00001 2.06364 R27 2.06424 0.00000 0.00000 0.00000 0.00000 2.06424 R28 2.06410 0.00000 0.00000 0.00000 0.00000 2.06410 R29 2.58135 0.00000 0.00000 0.00000 0.00000 2.58135 R30 2.04049 0.00000 0.00000 0.00000 0.00000 2.04049 R31 2.78674 0.00000 -0.00001 0.00000 -0.00001 2.78674 R32 2.71254 0.00002 0.00004 0.00000 0.00005 2.71259 R33 2.64609 0.00000 -0.00001 0.00000 -0.00001 2.64608 R34 2.64536 0.00000 -0.00001 -0.00001 -0.00001 2.64535 R35 2.61841 0.00000 0.00000 0.00000 0.00000 2.61841 R36 2.04922 0.00000 -0.00001 0.00000 0.00000 2.04922 R37 2.64500 0.00001 0.00003 0.00000 0.00003 2.64503 R38 2.04820 0.00000 0.00000 0.00000 0.00000 2.04820 R39 2.64398 0.00001 0.00002 0.00000 0.00002 2.64399 R40 2.61939 0.00000 0.00000 0.00000 0.00000 2.61939 R41 2.04843 0.00000 0.00000 0.00000 0.00000 2.04843 R42 2.04765 0.00000 0.00000 0.00000 0.00000 2.04765 R43 2.63380 0.00000 0.00000 0.00000 0.00000 2.63380 R44 2.63594 0.00000 0.00001 0.00000 0.00001 2.63594 R45 2.61785 0.00000 0.00000 0.00000 0.00000 2.61785 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61718 0.00000 -0.00001 0.00000 -0.00001 2.61717 R48 2.62747 0.00000 -0.00001 0.00000 0.00000 2.62747 R49 2.04688 0.00000 0.00000 0.00000 0.00000 2.04688 R50 2.61595 0.00001 0.00001 0.00000 0.00001 2.61597 R51 2.04730 0.00000 0.00000 0.00000 0.00000 2.04730 A1 1.56333 0.00000 0.00000 0.00000 0.00000 1.56332 A2 1.86062 0.00000 0.00001 0.00001 0.00002 1.86064 A3 1.91280 0.00000 0.00000 0.00000 0.00000 1.91279 A4 2.11299 0.00000 0.00000 0.00000 -0.00001 2.11298 A5 2.25553 0.00000 0.00000 0.00000 0.00001 2.25554 A6 1.78837 0.00000 0.00001 0.00001 0.00001 1.78838 A7 1.78571 0.00000 0.00000 0.00000 0.00001 1.78572 A8 1.95768 -0.00001 -0.00001 0.00000 -0.00002 1.95767 A9 2.00895 -0.00001 -0.00001 -0.00001 -0.00002 2.00893 A10 2.12276 0.00000 0.00001 0.00001 0.00002 2.12277 A11 2.15146 0.00000 0.00000 0.00000 0.00000 2.15146 A12 1.92894 0.00000 0.00000 0.00000 0.00000 1.92894 A13 2.14439 0.00000 -0.00002 0.00000 -0.00002 2.14437 A14 2.20983 0.00000 0.00002 0.00000 0.00002 2.20985 A15 1.95451 0.00000 -0.00001 0.00000 -0.00001 1.95449 A16 1.90063 0.00000 0.00001 -0.00001 0.00000 1.90064 A17 1.86028 0.00000 0.00000 0.00000 0.00000 1.86028 A18 1.93134 0.00000 -0.00001 0.00001 0.00000 1.93134 A19 1.91787 0.00000 0.00001 -0.00001 0.00000 1.91787 A20 1.89709 0.00000 0.00000 0.00001 0.00001 1.89710 A21 1.91352 0.00000 0.00002 -0.00001 0.00001 1.91353 A22 1.92946 0.00000 -0.00001 -0.00001 -0.00001 1.92944 A23 1.86962 0.00000 0.00002 0.00001 0.00002 1.86964 A24 1.91503 0.00000 -0.00002 0.00000 -0.00002 1.91501 A25 1.90810 0.00000 0.00000 0.00000 0.00000 1.90810 A26 1.92755 0.00000 -0.00001 0.00000 -0.00001 1.92754 A27 1.94412 0.00000 0.00001 -0.00001 0.00000 1.94412 A28 1.92666 -0.00001 -0.00003 -0.00001 -0.00003 1.92663 A29 1.88489 0.00000 0.00001 0.00000 0.00000 1.88489 A30 1.91483 0.00000 0.00000 0.00000 0.00001 1.91484 A31 1.90223 0.00000 -0.00001 0.00000 0.00000 1.90223 A32 1.88993 0.00000 0.00002 0.00001 0.00002 1.88995 A33 1.92282 0.00000 0.00003 0.00000 0.00003 1.92285 A34 1.92533 0.00000 -0.00002 0.00000 -0.00002 1.92531 A35 1.92880 0.00000 -0.00003 0.00000 -0.00002 1.92877 A36 1.89866 0.00000 0.00000 0.00000 0.00000 1.89866 A37 1.89666 0.00000 0.00001 0.00000 0.00001 1.89667 A38 1.89083 0.00000 0.00000 0.00000 0.00000 1.89083 A39 1.98477 0.00001 0.00001 0.00000 0.00001 1.98478 A40 2.14638 0.00000 0.00001 0.00000 0.00000 2.14638 A41 2.15195 -0.00001 -0.00001 0.00000 -0.00001 2.15193 A42 1.92595 0.00000 0.00000 0.00000 0.00000 1.92595 A43 2.10974 0.00000 -0.00001 0.00000 -0.00001 2.10973 A44 2.24728 0.00000 0.00001 0.00000 0.00001 2.24728 A45 1.99294 0.00000 0.00001 0.00000 0.00001 1.99295 A46 2.08178 -0.00001 -0.00002 0.00000 -0.00002 2.08175 A47 2.20842 0.00000 0.00002 0.00000 0.00001 2.20844 A48 2.11335 0.00000 0.00001 0.00000 0.00001 2.11336 A49 2.09045 0.00000 -0.00001 0.00000 -0.00001 2.09043 A50 2.07938 0.00000 0.00001 0.00000 0.00001 2.07939 A51 2.10630 0.00000 0.00000 0.00000 0.00000 2.10631 A52 2.10028 0.00000 0.00001 0.00000 0.00001 2.10028 A53 2.07646 0.00000 -0.00001 0.00000 -0.00001 2.07645 A54 2.08795 0.00000 -0.00001 0.00000 -0.00001 2.08794 A55 2.09920 0.00000 0.00001 0.00000 0.00001 2.09922 A56 2.09599 0.00000 0.00000 0.00000 0.00000 2.09599 A57 2.09186 0.00000 -0.00001 0.00000 -0.00001 2.09185 A58 2.09286 0.00000 0.00000 0.00000 0.00000 2.09286 A59 2.09846 0.00000 0.00001 0.00000 0.00001 2.09847 A60 2.08790 0.00000 -0.00002 0.00000 -0.00002 2.08789 A61 2.09571 0.00000 0.00001 0.00000 0.00000 2.09571 A62 2.09957 0.00000 0.00001 0.00000 0.00001 2.09958 A63 2.10632 0.00000 0.00001 0.00000 0.00001 2.10633 A64 2.08526 0.00000 0.00000 0.00000 0.00000 2.08526 A65 2.09159 0.00000 -0.00001 0.00000 -0.00001 2.09158 A66 2.09924 0.00000 0.00000 0.00000 0.00000 2.09924 A67 2.13975 0.00000 0.00001 0.00000 0.00000 2.13976 A68 2.04378 0.00000 0.00000 0.00000 0.00000 2.04377 A69 2.09303 0.00000 0.00001 0.00000 0.00001 2.09303 A70 2.08884 0.00000 -0.00001 0.00000 0.00000 2.08884 A71 2.10130 0.00000 0.00000 0.00000 0.00000 2.10130 A72 2.06891 0.00000 -0.00001 0.00000 0.00000 2.06891 A73 2.07603 0.00000 0.00001 0.00000 0.00001 2.07603 A74 2.13825 0.00000 0.00000 0.00000 0.00000 2.13824 A75 2.06200 0.00000 0.00001 0.00000 0.00001 2.06201 A76 2.10254 0.00000 0.00000 0.00000 0.00000 2.10255 A77 2.11864 0.00000 -0.00001 0.00000 -0.00001 2.11863 A78 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0.00006 0.00000 0.00007 -0.02879 D49 -3.13854 0.00000 0.00004 0.00002 0.00006 -3.13848 D50 2.04336 0.00000 0.00010 0.00000 0.00010 2.04346 D51 -1.06633 0.00000 0.00008 0.00002 0.00010 -1.06623 D52 -2.13110 0.00000 0.00007 0.00000 0.00007 -2.13103 D53 1.04240 0.00000 0.00005 0.00002 0.00007 1.04247 D54 1.00694 0.00000 0.00010 0.00001 0.00011 1.00704 D55 3.10340 0.00000 0.00011 0.00000 0.00011 3.10351 D56 -1.08925 0.00000 0.00008 0.00000 0.00008 -1.08916 D57 -1.13168 0.00000 0.00013 0.00001 0.00014 -1.13154 D58 0.96478 0.00000 0.00014 0.00001 0.00015 0.96493 D59 3.05532 0.00000 0.00011 0.00001 0.00012 3.05544 D60 3.08489 0.00000 0.00011 0.00000 0.00011 3.08500 D61 -1.10183 0.00000 0.00012 0.00000 0.00012 -1.10172 D62 0.98871 0.00000 0.00009 0.00000 0.00009 0.98880 D63 2.36970 0.00000 0.00000 -0.00008 -0.00009 2.36962 D64 -0.78757 0.00000 0.00009 -0.00006 0.00004 -0.78754 D65 -1.76454 0.00000 -0.00001 -0.00009 -0.00010 -1.76464 D66 1.36137 0.00000 0.00009 -0.00007 0.00002 1.36139 D67 0.30968 0.00000 0.00000 -0.00008 -0.00009 0.30959 D68 -2.84760 0.00000 0.00009 -0.00006 0.00004 -2.84757 D69 -0.01470 0.00000 0.00004 0.00000 0.00004 -0.01466 D70 3.13760 0.00000 0.00003 0.00000 0.00003 3.13763 D71 3.10445 0.00000 0.00000 0.00000 0.00000 3.10445 D72 -0.02644 0.00000 -0.00001 0.00000 -0.00001 -0.02645 D73 2.83207 0.00000 -0.00009 0.00001 -0.00009 2.83199 D74 -0.30725 0.00000 -0.00015 0.00001 -0.00014 -0.30739 D75 -0.32071 0.00000 -0.00009 0.00001 -0.00008 -0.32079 D76 2.82315 0.00000 -0.00014 0.00001 -0.00013 2.82302 D77 3.13258 0.00000 0.00001 -0.00001 0.00000 3.13259 D78 -0.02756 0.00000 0.00002 0.00000 0.00002 -0.02754 D79 -0.01126 0.00000 0.00006 -0.00001 0.00005 -0.01121 D80 3.11178 0.00000 0.00007 -0.00001 0.00007 3.11185 D81 -3.13627 0.00000 0.00004 0.00000 0.00004 -3.13623 D82 -0.00113 0.00000 -0.00002 0.00001 -0.00001 -0.00114 D83 0.00755 0.00000 -0.00001 0.00000 -0.00001 0.00753 D84 -3.14050 0.00000 -0.00008 0.00002 -0.00006 -3.14056 D85 0.00733 0.00000 -0.00006 0.00001 -0.00005 0.00728 D86 3.13921 0.00000 -0.00001 0.00001 0.00000 3.13921 D87 -3.11596 0.00000 -0.00007 0.00001 -0.00006 -3.11602 D88 0.01592 0.00000 -0.00002 0.00000 -0.00002 0.01591 D89 3.13797 0.00000 0.00001 0.00001 0.00002 3.13799 D90 0.00040 0.00000 0.00000 0.00000 0.00000 0.00040 D91 0.00606 0.00000 -0.00004 0.00001 -0.00003 0.00604 D92 -3.13150 0.00000 -0.00004 0.00000 -0.00004 -3.13155 D93 3.14157 0.00000 0.00004 -0.00002 0.00002 3.14158 D94 0.00315 0.00000 0.00002 -0.00001 0.00001 0.00316 D95 -0.00405 0.00000 0.00004 -0.00001 0.00003 -0.00402 D96 3.14072 0.00000 0.00003 0.00000 0.00003 3.14074 D97 0.00002 0.00000 -0.00004 0.00001 -0.00003 -0.00001 D98 -3.13510 0.00000 0.00002 -0.00001 0.00002 -3.13508 D99 3.13843 0.00000 -0.00002 0.00000 -0.00002 3.13841 D100 0.00331 0.00000 0.00004 -0.00002 0.00002 0.00334 D101 -3.10967 0.00000 0.00001 0.00001 0.00002 -3.10965 D102 0.02716 0.00000 0.00003 0.00001 0.00004 0.02720 D103 0.00173 0.00000 0.00003 0.00000 0.00003 0.00175 D104 3.13856 0.00000 0.00006 -0.00001 0.00004 3.13860 D105 -0.02210 0.00000 -0.00005 -0.00002 -0.00006 -0.02216 D106 3.10878 0.00000 -0.00006 -0.00001 -0.00006 3.10871 D107 -3.13274 0.00000 -0.00007 0.00000 -0.00007 -3.13280 D108 -0.00186 0.00000 -0.00008 0.00001 -0.00007 -0.00193 D109 3.13917 0.00000 0.00001 -0.00001 0.00000 3.13917 D110 -0.00044 0.00000 0.00001 0.00000 0.00001 -0.00043 D111 0.00237 0.00000 -0.00002 0.00000 -0.00002 0.00235 D112 -3.13724 0.00000 -0.00001 0.00001 0.00000 -3.13724 D113 -3.14042 0.00000 -0.00001 0.00001 0.00000 -3.14042 D114 0.00064 0.00000 -0.00002 0.00001 -0.00001 0.00063 D115 -0.00081 0.00000 -0.00002 0.00000 -0.00002 -0.00083 D116 3.14024 0.00000 -0.00002 0.00000 -0.00002 3.14022 D117 0.00071 0.00000 -0.00002 0.00000 -0.00002 0.00069 D118 3.14117 0.00000 0.00000 0.00000 0.00000 3.14116 D119 -3.14034 0.00000 -0.00002 0.00000 -0.00002 -3.14035 D120 0.00012 0.00000 0.00000 0.00000 0.00000 0.00012 D121 3.13170 0.00000 0.00006 0.00000 0.00006 3.13177 D122 0.00065 0.00000 0.00007 -0.00001 0.00006 0.00071 D123 -0.00877 0.00000 0.00004 0.00000 0.00004 -0.00873 D124 -3.13983 0.00000 0.00005 -0.00001 0.00005 -3.13979 Item Value Threshold Converged? Maximum Force 0.000015 0.000002 NO RMS Force 0.000003 0.000001 NO Maximum Displacement 0.000871 0.000006 NO RMS Displacement 0.000184 0.000004 NO Predicted change in Energy=-4.712714D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992881 7.927740 6.677251 2 9 0 -2.007028 10.812357 2.835666 3 9 0 2.412008 9.469465 -0.000127 4 8 0 1.072984 8.393450 4.471209 5 7 0 1.117223 11.169699 5.084456 6 7 0 2.151725 10.906561 5.914782 7 7 0 2.699670 12.550787 4.462351 8 7 0 -0.511382 7.358165 6.486212 9 7 0 3.789780 4.281847 11.978591 10 6 0 3.071498 11.759296 5.503198 11 6 0 1.464078 12.145266 4.227267 12 6 0 -0.104910 10.396134 5.145311 13 6 0 -0.064491 9.169028 4.193422 14 6 0 -1.365192 8.319431 4.372151 15 6 0 -1.373724 7.104222 3.433532 16 6 0 -1.499376 7.859302 5.800349 17 6 0 -2.209245 7.235703 8.040544 18 6 0 -0.890938 7.007108 7.765324 19 6 0 2.997848 4.744234 11.268443 20 6 0 0.109692 6.428979 8.681391 21 6 0 -0.108385 6.398469 10.064216 22 6 0 0.832831 5.843623 10.916358 23 6 0 2.017516 5.316176 10.389625 24 6 0 2.251283 5.348920 9.010539 25 6 0 1.300602 5.902589 8.167338 26 6 0 0.062445 9.652393 2.751350 27 6 0 1.187963 9.325466 1.997121 28 6 0 1.313236 9.799697 0.701556 29 6 0 0.352921 10.600296 0.105805 30 6 0 -0.775614 10.932607 0.846871 31 6 0 -0.899276 10.457767 2.141300 32 1 0 4.042569 11.816629 5.974305 33 1 0 0.794628 12.524652 3.468759 34 1 0 0.904678 7.946530 5.320402 35 1 0 -2.219799 8.957010 4.135821 36 1 0 -2.757754 7.022118 8.945773 37 1 0 -1.011558 6.825603 10.485827 38 1 0 0.658244 5.825470 11.985913 39 1 0 3.169998 4.940417 8.605442 40 1 0 1.475422 5.924259 7.098184 41 1 0 1.961276 8.705441 2.430121 42 1 0 0.485420 10.953838 -0.909424 43 1 0 -1.558940 11.555887 0.432566 44 1 0 -0.946235 11.045163 4.900698 45 1 0 -0.210314 10.061417 6.177611 46 1 0 -0.494539 6.482326 3.614669 47 1 0 -2.270319 6.502845 3.599936 48 1 0 -1.365001 7.426623 2.389956 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.904151 0.000000 3 F 8.727950 5.419682 0.000000 4 O 4.649169 4.244124 4.789952 0.000000 5 N 5.471769 3.865966 5.515455 2.843517 0.000000 6 N 5.993471 5.175428 6.092548 3.092460 1.352360 7 N 7.660514 5.274585 5.430562 4.464262 2.190560 8 N 2.553184 5.243557 7.421347 2.764465 4.375508 9 N 9.348863 12.642928 13.126284 8.980370 10.105156 10 C 7.268832 5.814107 5.997069 4.048207 2.083785 11 C 6.607150 3.970110 5.092087 3.780025 1.344177 12 C 4.096362 3.020886 5.802510 2.419213 1.447659 13 C 4.035551 2.884004 4.879464 1.404470 2.488588 14 C 2.848908 2.997902 5.891234 2.441310 3.846270 15 C 3.717736 3.809039 5.631710 2.953856 5.045639 16 C 1.733262 4.215162 7.178933 2.944311 4.279933 17 C 1.718013 6.318552 9.539290 4.985334 5.939711 18 C 2.539612 6.326697 8.790613 4.078005 5.342932 19 C 8.191617 11.531809 12.233221 7.951369 9.114003 20 C 3.986078 7.607036 9.482298 4.744756 6.035519 21 C 4.704308 8.679814 10.820092 6.054528 7.004624 22 C 6.078622 9.902056 11.610779 6.935362 7.903104 23 C 6.760626 10.171885 11.196088 6.737166 7.951043 24 C 6.292520 9.279624 9.909431 5.591339 7.112081 25 C 4.975499 7.966992 8.981387 4.462910 6.105755 26 C 5.265182 2.373887 3.622780 2.358823 2.976266 27 C 6.429363 3.622426 2.346918 2.646315 3.596920 28 C 7.599724 4.074807 1.344884 4.030575 4.596209 29 C 7.843522 3.614757 2.351561 4.944230 5.069057 30 C 6.923787 2.342252 3.608202 4.795880 4.647168 31 C 5.599917 1.354618 4.065348 3.685064 3.638033 32 H 8.069396 6.888922 6.622821 4.774504 3.125380 33 H 6.765445 3.343955 4.897271 4.260190 2.133177 34 H 4.127027 4.781726 5.735801 0.974266 3.238776 35 H 2.848845 2.275519 6.230755 3.357456 4.114805 36 H 2.453901 7.229309 10.618149 6.047879 6.864959 37 H 4.432335 8.683900 11.343105 6.555844 7.251047 38 H 6.777326 10.756381 12.649883 7.952189 8.740798 39 H 7.114991 9.724793 9.754109 5.780380 7.444138 40 H 4.914963 7.361387 7.989474 3.627652 5.630102 41 H 6.571651 4.511207 2.587083 2.247763 3.718936 42 H 8.877696 4.500890 2.596522 5.987656 6.030950 43 H 7.363133 2.555094 4.506530 5.765299 5.380620 44 H 4.130766 2.333203 6.146439 3.360550 2.075364 45 H 3.541877 3.867904 6.737316 2.709387 2.045882 46 H 4.208366 4.652272 5.517043 2.615948 5.170060 47 H 3.467318 4.384669 6.609499 3.938424 5.954727 48 H 4.613243 3.474773 4.914417 3.348155 5.237593 6 7 8 9 10 6 N 0.000000 7 N 2.261256 0.000000 8 N 4.473229 6.431966 0.000000 9 N 9.129066 11.227537 7.624300 0.000000 10 C 1.320054 1.359439 5.759627 9.917606 0.000000 11 C 2.203397 1.321514 5.649922 11.283851 2.088246 12 C 2.438241 3.602032 3.345518 9.962270 3.475034 13 C 3.300562 4.375979 2.955643 9.967387 4.273105 14 C 4.630513 5.868186 2.474324 10.036621 5.726793 15 C 5.748319 6.878668 3.182291 10.375241 6.761156 16 C 4.757039 6.436789 1.302950 8.885046 6.015908 17 C 6.083758 8.071618 2.305143 7.760270 7.401842 18 C 5.280912 7.384745 1.379648 6.862055 6.587974 19 C 8.206820 10.361181 6.482057 1.159857 9.080451 20 C 5.645597 7.873044 2.463316 5.387463 6.876445 21 C 6.530604 8.781633 3.726329 4.831213 7.723536 22 C 7.237996 9.493437 4.871031 3.508708 8.325210 23 C 7.162027 9.377500 5.079535 2.595298 8.154867 24 C 6.362468 8.529593 4.247542 3.509266 7.353035 25 C 5.553211 7.738401 2.868479 4.832025 6.673435 26 C 3.993161 4.275882 4.420629 11.308306 4.589783 27 C 4.333216 4.331894 5.187483 11.482042 4.665169 28 C 5.394992 4.861509 6.538544 12.796542 5.476064 29 C 6.088818 5.318941 7.208885 13.881565 6.153518 30 C 5.852667 5.269516 6.681963 13.747387 6.096315 31 C 4.873314 4.766595 5.351286 12.526035 5.363151 32 H 2.099300 2.151365 6.393623 9.637858 1.080837 33 H 3.231557 2.148742 6.123992 12.220149 3.147832 34 H 3.266527 5.015718 1.926268 8.129280 4.389273 35 H 5.106434 6.101068 3.316525 10.930747 6.141690 36 H 6.955487 8.969434 3.347918 7.718632 8.262710 37 H 6.896015 9.101275 4.065798 5.634882 8.114140 38 H 8.056463 10.295693 5.827854 3.491324 9.113709 39 H 6.623549 8.677796 4.887658 3.492274 7.492045 40 H 5.165381 7.235833 2.525468 5.645542 6.256125 41 H 4.126022 4.411560 4.937719 10.681054 4.472407 42 H 7.024855 6.025704 8.283593 14.884059 6.961198 43 H 6.651718 5.946827 7.440758 14.657120 6.869762 44 H 3.262657 3.968838 4.036943 10.875149 4.124945 45 H 2.522414 4.196080 2.737416 9.113483 3.756051 46 H 5.645094 6.909974 3.002189 9.651564 6.643009 47 H 6.656253 7.875414 3.486550 10.576366 7.732250 48 H 6.074679 6.861007 4.184814 11.331519 6.938793 11 12 13 14 15 11 C 0.000000 12 C 2.522696 0.000000 13 C 3.345992 1.553549 0.000000 14 C 4.760544 2.549271 1.563836 0.000000 15 C 5.839115 3.921321 2.560263 1.535516 0.000000 16 C 5.442990 2.968017 2.521209 1.506477 2.487520 17 C 7.220678 4.774821 4.810203 3.917141 4.684009 18 C 6.668179 4.355204 4.256218 3.668886 4.359694 19 C 10.329855 8.891784 8.888906 8.909377 9.277178 20 C 7.372213 5.318668 5.261185 4.931393 5.495134 21 C 8.340761 6.338529 6.491852 6.137528 6.787130 22 C 9.211576 7.410108 7.553898 7.334002 7.902575 23 C 9.215065 7.603518 7.587631 7.528097 7.942597 24 C 8.348036 6.779823 6.569677 6.589194 6.879301 25 C 7.383895 5.594645 5.322134 5.229821 5.568201 26 C 3.218280 2.512411 1.526214 2.538096 3.003519 27 C 3.605698 3.567765 2.533151 3.629253 3.682315 28 C 4.237344 4.702535 3.806443 4.778958 4.684980 29 C 4.539609 5.064377 4.351020 5.133806 5.126168 30 C 4.232474 4.383405 3.849067 4.427628 4.658871 31 C 3.575522 3.107877 2.562991 3.125101 3.625083 32 H 3.131894 4.461684 5.200892 6.636352 7.615677 33 H 1.080478 2.854923 3.538846 4.812985 5.838155 34 H 4.374616 2.655274 1.924545 2.488080 3.075854 35 H 4.872811 2.750073 2.166477 1.092114 2.154501 36 H 8.144619 5.732807 5.869219 4.953814 5.683932 37 H 8.578879 6.487820 6.781071 6.303460 7.067082 38 H 10.039212 8.262397 8.510267 8.263383 8.882979 39 H 8.601653 7.243091 6.914405 7.064449 7.216379 40 H 6.851513 5.129213 4.619253 4.608383 4.789533 41 H 3.912715 3.807863 2.725413 3.871159 3.833140 42 H 5.363102 6.108956 5.433874 6.185459 6.094032 43 H 4.887306 5.066478 4.698352 5.102207 5.371910 44 H 2.733742 1.090369 2.190342 2.807936 4.226859 45 H 3.309057 1.090315 2.180510 2.761873 4.198630 46 H 6.023317 4.220494 2.781774 2.169510 1.092032 47 H 6.795306 4.715387 3.510903 2.171533 1.092350 48 H 5.800430 4.242382 2.824853 2.173983 1.092277 16 17 18 19 20 16 C 0.000000 17 C 2.431308 0.000000 18 C 2.226557 1.365992 0.000000 19 C 7.734903 6.613666 5.702202 0.000000 20 C 3.596571 2.537510 1.474677 4.227606 0.000000 21 C 4.716932 3.034768 2.503544 3.719589 1.400248 22 C 5.972914 4.411624 3.775460 2.453552 2.420879 23 C 6.316444 5.202718 4.266768 1.435441 2.792165 24 C 5.538482 4.939348 3.764798 2.453800 2.421008 25 C 4.155868 3.756634 2.486850 3.720119 1.399859 26 C 3.866634 6.243119 5.748600 10.259021 6.749668 27 C 4.882210 7.240931 6.555057 10.498609 7.364222 28 C 6.137884 8.534792 7.909093 11.834473 8.745743 29 C 6.585733 8.991399 8.551398 12.879969 9.539377 30 C 5.874179 8.214093 7.955365 12.694257 9.079985 31 C 4.527779 6.848269 6.598239 11.451497 7.747383 32 H 6.812038 8.021184 7.118899 8.895960 7.198792 33 H 5.697742 7.609037 7.193392 11.234953 8.049714 34 H 2.453045 4.195349 3.175592 7.072146 3.772427 35 H 2.120053 4.267302 4.329120 9.790078 5.699094 36 H 3.489712 1.079779 2.208776 6.611393 2.940061 37 H 4.822883 2.753551 2.729218 4.584750 2.161135 38 H 6.859519 5.077124 4.648614 2.675366 3.403675 39 H 6.179927 5.875688 4.633380 2.675761 3.403977 40 H 3.778650 4.023021 2.686503 4.593615 2.150931 41 H 4.904131 7.143544 6.283617 9.740718 6.905724 42 H 7.650923 10.059208 9.629241 13.898630 10.611279 43 H 6.517774 8.773153 8.654880 13.585992 9.854574 44 H 3.356345 5.095666 4.951265 9.788038 6.059520 45 H 2.579403 3.930763 3.508972 8.030026 4.423339 46 H 2.771815 4.805847 4.202435 8.590576 5.102902 47 H 2.697433 4.501090 4.416722 9.468491 5.611693 48 H 3.440356 5.716497 5.412514 10.249742 6.538514 21 22 23 24 25 21 C 0.000000 22 C 1.385601 0.000000 23 C 2.407635 1.399688 0.000000 24 C 2.789234 2.426702 1.399142 0.000000 25 C 2.414392 2.789158 2.407573 1.386121 0.000000 26 C 8.005949 9.042544 8.998241 7.904957 6.702760 27 C 8.679046 9.581343 9.337916 8.132134 7.056936 28 C 10.062244 10.964648 10.698442 9.472516 8.421729 29 C 10.818415 11.820504 11.681171 10.510710 9.378425 30 C 10.293835 11.396466 11.419721 10.343363 9.121458 31 C 8.937338 10.064401 10.147832 9.122105 7.867798 32 H 7.957025 8.390656 8.114911 7.366049 6.877765 33 H 9.046856 10.005216 10.067570 9.182827 8.135378 34 H 5.091812 5.978470 5.818435 4.709356 3.526967 35 H 6.793384 8.061477 8.385736 7.534704 6.162454 36 H 2.942619 4.261967 5.272395 5.281500 4.281304 37 H 1.084399 2.133405 3.385693 3.873397 3.401975 38 H 2.146851 1.083862 2.157576 3.408478 3.872995 39 H 3.873207 3.408587 2.157017 1.083981 2.147639 40 H 3.395683 3.872710 3.390754 2.142447 1.083569 41 H 8.239237 9.026606 8.651242 7.392716 6.419356 42 H 11.896418 12.887363 12.720026 11.529920 10.419561 43 H 11.021422 12.176224 12.282836 11.252816 9.998173 44 H 6.996833 8.149188 8.469559 7.717649 6.493480 45 H 5.341655 6.429127 6.724701 6.024332 4.851571 46 H 6.461641 7.448794 7.319177 6.159510 4.928024 47 H 6.817021 7.974595 8.117487 7.145003 5.828632 48 H 7.844134 8.946278 8.938127 7.824736 6.542649 26 27 28 29 30 26 C 0.000000 27 C 1.393748 0.000000 28 C 2.405791 1.385308 0.000000 29 C 2.825208 2.428902 1.384948 0.000000 30 C 2.443016 2.785967 2.380734 1.390395 0.000000 31 C 1.394882 2.378962 2.720502 2.394066 1.384309 32 H 5.559924 5.492965 6.270499 7.037916 7.091330 33 H 3.049695 3.543335 3.918131 3.899706 3.445949 34 H 3.196773 3.609143 4.993485 5.876983 5.634938 35 H 2.758434 4.040129 4.998663 5.055720 4.099494 36 H 7.296763 8.316121 9.604948 10.031186 9.209399 37 H 8.304599 9.118406 10.487224 11.129014 10.480106 38 H 10.013864 10.597478 11.981662 12.807387 12.337628 39 H 8.132036 8.174780 9.462113 10.593110 10.567385 40 H 5.898344 6.137726 7.480788 8.486383 8.320435 41 H 2.146035 1.081634 2.145994 3.402899 3.867494 42 H 3.908187 3.404874 2.147691 1.083161 2.162227 43 H 3.410122 3.868861 3.377270 2.162207 1.083386 44 H 2.752625 3.992859 4.928407 4.987656 4.058978 45 H 3.461353 4.469149 5.690069 6.121638 5.430960 46 H 3.332398 3.678412 4.770663 5.476129 5.248305 47 H 4.010180 4.742987 5.666719 5.989945 5.425523 48 H 2.668756 3.205862 3.956657 4.270925 3.875618 31 32 33 34 35 31 C 0.000000 32 H 6.400022 0.000000 33 H 2.983869 4.162713 0.000000 34 H 4.434778 5.025099 4.939625 0.000000 35 H 2.823857 7.125637 4.718031 3.490939 0.000000 36 H 7.845922 8.835234 8.537856 5.235576 5.212374 37 H 9.101448 8.414771 9.218498 5.622281 6.806270 38 H 10.990926 9.137126 10.836953 6.999190 8.928248 39 H 9.422594 7.413943 9.463008 4.995986 8.072202 40 H 7.124787 6.524828 7.563161 2.752424 5.623863 41 H 3.367020 5.154854 4.126283 3.169554 4.522619 42 H 3.386796 7.796374 4.661711 6.930398 6.063005 43 H 2.135602 7.883893 3.961850 6.556509 4.572198 44 H 2.821617 5.161004 2.696283 3.633670 2.562691 45 H 4.113826 4.605336 3.796750 2.539835 3.070285 46 H 4.258962 7.389724 6.180044 2.647872 3.061402 47 H 4.432695 8.586413 6.758200 3.889066 2.512499 48 H 3.076778 7.833360 5.640719 3.742895 2.474026 36 37 38 39 40 36 H 0.000000 37 H 2.336575 0.000000 38 H 4.726887 2.457390 0.000000 39 H 6.291864 4.957337 4.303466 0.000000 40 H 4.747490 4.298095 4.956555 2.472116 0.000000 41 H 8.219279 8.790104 10.065053 7.332872 5.455442 42 H 11.095112 12.212084 13.878752 11.571554 9.507816 43 H 9.719409 11.123995 13.085618 11.529232 9.238672 44 H 5.985744 7.000187 8.945380 8.242356 6.075939 45 H 4.836271 5.447312 7.241134 6.598903 4.561277 46 H 5.816717 6.899128 8.475736 6.380763 4.040676 47 H 5.393071 7.007435 8.908420 7.556013 5.157818 48 H 6.714322 8.125840 9.936780 8.085772 5.700221 41 42 43 44 45 41 H 0.000000 42 H 4.287890 0.000000 43 H 4.950473 2.518493 0.000000 44 H 4.475676 5.984605 4.538772 0.000000 45 H 4.538519 7.176804 6.087509 1.771960 0.000000 46 H 3.518013 6.436005 6.082742 4.762078 4.411275 47 H 4.911852 6.909397 6.005957 4.906917 4.852985 48 H 3.563861 5.172157 4.573817 4.424141 4.756235 46 47 48 46 H 0.000000 47 H 1.775960 0.000000 48 H 1.774633 1.771163 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2319145 0.0729731 0.0655471 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.4804298752 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4379735059 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-13308.chk" B after Tr= 0.000157 0.000007 -0.000012 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= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 6.66D-15 for 3651. Iteration 1 A*A^-1 deviation from orthogonality is 2.69D-15 for 3275 3013. Iteration 1 A^-1*A deviation from unit magnitude is 6.66D-15 for 3651. Iteration 1 A^-1*A deviation from orthogonality is 2.48D-15 for 3671 3670. Error on total polarization charges = 0.01037 SCF Done: E(RwB97XD) = -1794.99735037 A.U. after 5 cycles NFock= 5 Conv=0.86D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000228 0.000000860 0.000001791 2 9 0.000000251 0.000001793 0.000001743 3 9 -0.000001315 -0.000000916 -0.000000722 4 8 0.000001292 0.000000561 -0.000003071 5 7 0.000006418 -0.000002390 0.000001002 6 7 0.000000695 -0.000002529 0.000000180 7 7 0.000002376 0.000000084 -0.000001212 8 7 0.000000347 -0.000000532 0.000000209 9 7 0.000002574 -0.000003780 0.000000700 10 6 -0.000000711 -0.000001536 -0.000001301 11 6 0.000001708 0.000000961 -0.000000274 12 6 0.000000428 0.000003929 0.000001623 13 6 0.000000217 -0.000002215 0.000002046 14 6 -0.000000986 0.000001808 -0.000002041 15 6 -0.000002995 0.000000551 0.000000475 16 6 -0.000001849 0.000002407 0.000001314 17 6 -0.000000272 0.000001875 0.000000795 18 6 -0.000000017 0.000000932 0.000000191 19 6 -0.000004190 -0.000001335 -0.000006165 20 6 -0.000001338 0.000000285 0.000000007 21 6 -0.000000121 -0.000000348 0.000000752 22 6 -0.000000580 -0.000000565 0.000000875 23 6 0.000001041 -0.000002393 0.000000281 24 6 -0.000000033 -0.000002320 -0.000002807 25 6 0.000001522 -0.000001045 -0.000000928 26 6 0.000000332 0.000001104 0.000000034 27 6 -0.000000972 0.000000273 -0.000000791 28 6 -0.000000875 0.000000571 -0.000000319 29 6 -0.000001707 0.000000703 0.000001004 30 6 0.000000134 0.000001822 -0.000000666 31 6 -0.000000698 0.000000360 0.000000103 32 1 0.000001913 -0.000002989 -0.000001021 33 1 0.000002205 -0.000000178 0.000000470 34 1 -0.000000830 -0.000000993 0.000001348 35 1 -0.000000093 0.000001036 0.000001714 36 1 0.000000188 0.000001316 0.000000830 37 1 0.000001650 -0.000000365 0.000000457 38 1 0.000000771 -0.000000948 -0.000000826 39 1 -0.000000923 -0.000002054 -0.000001785 40 1 -0.000000819 -0.000001502 -0.000000520 41 1 -0.000000904 -0.000000997 -0.000000175 42 1 -0.000000959 0.000000798 0.000000335 43 1 0.000000016 0.000001843 0.000001406 44 1 0.000000838 -0.000000028 0.000001644 45 1 0.000001176 0.000001191 -0.000000090 46 1 -0.000001638 0.000000621 0.000000093 47 1 -0.000001587 0.000002433 0.000000686 48 1 -0.000001911 0.000001843 0.000000606 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006418 RMS 0.000001575 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000003725 RMS 0.000000633 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 43 42 45 44 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 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= -4.20D-09 DEPred=-4.71D-09 R= 8.92D-01 Trust test= 8.92D-01 RLast= 7.60D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 -1 -1 0 ITU= -1 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 -1 0 0 -1 -1 -1 -1 ITU= 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 1 -1 0 0 0 ITU= 0 0 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 0 -1 0 0 ITU= 0 -1 0 0 0 -1 0 0 0 0 0 0 -1 0 1 -1 1 1 1 0 Eigenvalues --- 0.00003 0.00198 0.00320 0.00383 0.00528 Eigenvalues --- 0.00587 0.00856 0.00932 0.01436 0.01590 Eigenvalues --- 0.01682 0.01783 0.01899 0.01953 0.01990 Eigenvalues --- 0.02081 0.02115 0.02142 0.02153 0.02163 Eigenvalues --- 0.02205 0.02237 0.02259 0.02273 0.02328 Eigenvalues --- 0.02362 0.02392 0.02414 0.02487 0.02671 Eigenvalues --- 0.02787 0.03064 0.03492 0.04161 0.04498 Eigenvalues --- 0.04728 0.04868 0.05298 0.05435 0.05491 Eigenvalues --- 0.05678 0.05767 0.06052 0.06618 0.07457 Eigenvalues --- 0.08336 0.08453 0.08574 0.09272 0.11376 Eigenvalues --- 0.12616 0.13354 0.14285 0.14901 0.15117 Eigenvalues --- 0.15271 0.15632 0.15759 0.15872 0.15940 Eigenvalues --- 0.15993 0.16004 0.16086 0.16396 0.18280 Eigenvalues --- 0.18772 0.19337 0.20142 0.20635 0.21383 Eigenvalues --- 0.21745 0.22002 0.22110 0.22288 0.22918 Eigenvalues --- 0.23106 0.23497 0.24073 0.24568 0.24698 Eigenvalues --- 0.24789 0.25085 0.25179 0.26500 0.27921 Eigenvalues --- 0.28976 0.29836 0.30478 0.31065 0.31423 Eigenvalues --- 0.32020 0.32954 0.33932 0.34304 0.34452 Eigenvalues --- 0.34564 0.34675 0.34932 0.35281 0.35467 Eigenvalues --- 0.35524 0.35549 0.35580 0.35668 0.35710 Eigenvalues --- 0.36006 0.36164 0.36379 0.36956 0.37093 Eigenvalues --- 0.37914 0.38788 0.39467 0.41243 0.41656 Eigenvalues --- 0.42765 0.43262 0.43761 0.44170 0.45627 Eigenvalues --- 0.45894 0.46512 0.46889 0.47431 0.48278 Eigenvalues --- 0.48461 0.49575 0.49827 0.50521 0.51891 Eigenvalues --- 0.52416 0.52991 0.54118 0.55623 0.59181 Eigenvalues --- 0.63487 0.64753 1.28755 Eigenvalue 1 is 3.46D-05 Eigenvector: D16 D14 D15 D73 D48 1 -0.22824 -0.21668 -0.20681 0.20306 -0.19912 D42 D52 D50 A85 D39 1 0.19366 -0.18999 -0.18159 0.17905 0.17713 En-DIIS/RFO-DIIS IScMMF= 0 using points: 103 102 101 100 99 RFO step: Lambda=-1.90883264D-10. DidBck=T Rises=F RFO-DIIS coefs: 0.22170 0.02734 0.08195 0.53997 0.12905 Iteration 1 RMS(Cart)= 0.00003106 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27539 0.00000 0.00000 0.00000 0.00000 3.27539 R2 3.24657 0.00000 0.00000 0.00000 0.00000 3.24657 R3 2.55986 0.00000 0.00000 0.00000 0.00000 2.55986 R4 2.54146 0.00000 0.00000 0.00000 0.00000 2.54146 R5 2.65406 0.00000 0.00000 0.00000 0.00000 2.65406 R6 1.84110 0.00000 0.00000 0.00000 0.00000 1.84110 R7 2.55559 0.00000 0.00000 0.00000 0.00000 2.55558 R8 2.54013 0.00000 0.00000 0.00000 0.00000 2.54013 R9 2.73568 0.00000 0.00000 0.00000 0.00000 2.73568 R10 2.49454 0.00000 0.00000 0.00000 0.00000 2.49454 R11 2.56897 0.00000 0.00000 0.00000 0.00000 2.56897 R12 2.49730 0.00000 0.00000 0.00000 0.00000 2.49730 R13 2.46222 0.00000 0.00000 0.00000 0.00000 2.46222 R14 2.60716 0.00000 0.00000 0.00000 0.00000 2.60716 R15 2.19181 0.00000 0.00000 0.00000 0.00000 2.19181 R16 2.04249 0.00000 0.00000 0.00000 0.00000 2.04249 R17 2.04181 0.00000 0.00000 0.00000 0.00000 2.04181 R18 2.93578 0.00000 0.00001 0.00000 0.00001 2.93579 R19 2.06050 0.00000 0.00000 0.00000 0.00000 2.06050 R20 2.06040 0.00000 0.00000 0.00000 0.00000 2.06040 R21 2.95522 0.00000 0.00000 0.00000 0.00000 2.95522 R22 2.88413 0.00000 0.00001 0.00000 0.00001 2.88413 R23 2.90171 0.00000 0.00000 0.00000 0.00000 2.90171 R24 2.84683 0.00000 0.00000 0.00000 0.00001 2.84683 R25 2.06380 0.00000 0.00000 0.00000 0.00000 2.06379 R26 2.06364 0.00000 0.00000 0.00000 0.00000 2.06364 R27 2.06424 0.00000 0.00000 0.00000 0.00000 2.06424 R28 2.06410 0.00000 0.00000 0.00000 0.00000 2.06410 R29 2.58135 0.00000 0.00000 0.00000 0.00000 2.58135 R30 2.04049 0.00000 0.00000 0.00000 0.00000 2.04049 R31 2.78674 0.00000 0.00000 0.00000 0.00000 2.78674 R32 2.71259 0.00000 0.00000 0.00000 -0.00001 2.71258 R33 2.64608 0.00000 0.00000 0.00000 0.00000 2.64609 R34 2.64535 0.00000 0.00000 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-3.13979 0.00000 0.00001 0.00000 0.00000 -3.13978 Item Value Threshold Converged? Maximum Force 0.000004 0.000002 NO RMS Force 0.000001 0.000001 YES Maximum Displacement 0.000127 0.000006 NO RMS Displacement 0.000031 0.000004 NO Predicted change in Energy=-3.307397D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992904 7.927686 6.677239 2 9 0 -2.007031 10.812326 2.835657 3 9 0 2.412032 9.469476 -0.000116 4 8 0 1.072983 8.393420 4.471196 5 7 0 1.117262 11.169683 5.084434 6 7 0 2.151778 10.906534 5.914733 7 7 0 2.699661 12.550842 4.462368 8 7 0 -0.511385 7.358187 6.486226 9 7 0 3.789796 4.281889 11.978595 10 6 0 3.071523 11.759312 5.503173 11 6 0 1.464074 12.145304 4.227288 12 6 0 -0.104878 10.396129 5.145313 13 6 0 -0.064483 9.169016 4.193425 14 6 0 -1.365199 8.319444 4.372157 15 6 0 -1.373771 7.104239 3.433533 16 6 0 -1.499385 7.859307 5.800356 17 6 0 -2.209264 7.235665 8.040536 18 6 0 -0.890947 7.007106 7.765328 19 6 0 2.997854 4.744251 11.268439 20 6 0 0.109685 6.428981 8.681396 21 6 0 -0.108397 6.398454 10.064221 22 6 0 0.832823 5.843611 10.916361 23 6 0 2.017514 5.316178 10.389624 24 6 0 2.251286 5.348934 9.010539 25 6 0 1.300604 5.902606 8.167341 26 6 0 0.062454 9.652385 2.751350 27 6 0 1.187980 9.325470 1.997128 28 6 0 1.313253 9.799700 0.701562 29 6 0 0.352929 10.600283 0.105804 30 6 0 -0.775613 10.932583 0.846863 31 6 0 -0.899275 10.457744 2.141293 32 1 0 4.042602 11.816637 5.974264 33 1 0 0.794602 12.524705 3.468807 34 1 0 0.904682 7.946515 5.320400 35 1 0 -2.219797 8.957040 4.135843 36 1 0 -2.757781 7.022050 8.945754 37 1 0 -1.011574 6.825573 10.485835 38 1 0 0.658235 5.825450 11.985915 39 1 0 3.170006 4.940444 8.605440 40 1 0 1.475426 5.924279 7.098188 41 1 0 1.961297 8.705454 2.430134 42 1 0 0.485428 10.953824 -0.909425 43 1 0 -1.558944 11.555853 0.432555 44 1 0 -0.946207 11.045158 4.900713 45 1 0 -0.210269 10.061421 6.177616 46 1 0 -0.494595 6.482323 3.614655 47 1 0 -2.270377 6.502883 3.599946 48 1 0 -1.365055 7.426647 2.389959 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.904166 0.000000 3 F 8.727973 5.419683 0.000000 4 O 4.649190 4.244123 4.789945 0.000000 5 N 5.471840 3.865993 5.515414 2.843530 0.000000 6 N 5.993555 5.175450 6.092480 3.092466 1.352357 7 N 7.660582 5.274616 5.430591 4.464339 2.190560 8 N 2.553184 5.243537 7.421357 2.764467 4.375501 9 N 9.348862 12.642907 13.126264 8.980356 10.105127 10 C 7.268910 5.814131 5.997038 4.048255 2.083780 11 C 6.607209 3.970143 5.092114 3.780090 1.344178 12 C 4.096425 3.020913 5.802496 2.419222 1.447659 13 C 4.035577 2.884006 4.879466 1.404470 2.488592 14 C 2.848911 2.997873 5.891250 2.441314 3.846273 15 C 3.717698 3.808987 5.631749 2.953868 5.045647 16 C 1.733262 4.215147 7.178948 2.944320 4.279950 17 C 1.718012 6.318557 9.539306 4.985352 5.939765 18 C 2.539612 6.326689 8.790623 4.078014 5.342953 19 C 8.191615 11.531791 12.233203 7.951357 9.113985 20 C 3.986078 7.607027 9.482303 4.744760 6.035528 21 C 4.704315 8.679816 10.820102 6.054542 7.004652 22 C 6.078628 9.902055 11.610783 6.935370 7.903121 23 C 6.760626 10.171874 11.196081 6.737162 7.951039 24 C 6.292517 9.279605 9.909420 5.591326 7.112062 25 C 4.975496 7.966973 8.981381 4.462898 6.105738 26 C 5.265206 2.373886 3.622780 2.358820 2.976255 27 C 6.429388 3.622426 2.346917 2.646310 3.596886 28 C 7.599746 4.074808 1.344884 4.030570 4.596177 29 C 7.843540 3.614757 2.351563 4.944226 5.069042 30 C 6.923805 2.342254 3.608203 4.795878 4.647171 31 C 5.599935 1.354619 4.065349 3.685063 3.638043 32 H 8.069477 6.888944 6.622775 4.774544 3.125374 33 H 6.765488 3.343990 4.897339 4.260258 2.133177 34 H 4.127050 4.781725 5.735801 0.974268 3.238778 35 H 2.848852 2.275487 6.230777 3.357459 4.114800 36 H 2.453899 7.229322 10.618166 6.047899 6.865028 37 H 4.432350 8.683914 11.343125 6.555869 7.251094 38 H 6.777334 10.756384 12.649888 7.952201 8.740822 39 H 7.114986 9.724767 9.754089 5.780356 7.444103 40 H 4.914958 7.361364 7.989467 3.627631 5.630076 41 H 6.571676 4.511206 2.587085 2.247754 3.718888 42 H 8.877712 4.500891 2.596523 5.987652 6.030934 43 H 7.363146 2.555096 4.506531 5.765297 5.380631 44 H 4.130817 2.333241 6.146435 3.360556 2.075370 45 H 3.541963 3.867932 6.737301 2.709397 2.045881 46 H 4.208330 4.652228 5.517076 2.615961 5.170075 47 H 3.467252 4.384609 6.609544 3.938434 5.954732 48 H 4.613209 3.474709 4.914468 3.348167 5.237596 6 7 8 9 10 6 N 0.000000 7 N 2.261259 0.000000 8 N 4.473232 6.431989 0.000000 9 N 9.129043 11.227539 7.624296 0.000000 10 C 1.320054 1.359439 5.759646 9.917603 0.000000 11 C 2.203398 1.321514 5.649931 11.283840 2.088244 12 C 2.438241 3.602033 3.345502 9.962236 3.475033 13 C 3.300559 4.376022 2.955632 9.967364 4.273126 14 C 4.630519 5.868216 2.474328 10.036618 5.726813 15 C 5.748329 6.878723 3.182315 10.375266 6.761194 16 C 4.757064 6.436823 1.302951 8.885043 6.015941 17 C 6.083831 8.071675 2.305143 7.760271 7.401912 18 C 5.280948 7.384783 1.379648 6.862053 6.588018 19 C 8.206810 10.361196 6.482051 1.159858 9.080462 20 C 5.645622 7.873078 2.463316 5.387461 6.876483 21 C 6.530652 8.781675 3.726330 4.831209 7.723590 22 C 7.238032 9.493475 4.871031 3.508703 8.325257 23 C 7.162035 9.377529 5.079533 2.595296 8.154895 24 C 6.362454 8.529617 4.247541 3.509267 7.353050 25 C 5.553200 7.738426 2.868479 4.832023 6.673452 26 C 3.993139 4.275921 4.420626 11.308287 4.589789 27 C 4.333163 4.331930 5.187489 11.482022 4.665155 28 C 5.394939 4.861541 6.538549 12.796522 5.476044 29 C 6.088786 5.318974 7.208883 13.881546 6.153510 30 C 5.852658 5.269551 6.681956 13.747368 6.096323 31 C 4.873314 4.766633 5.351276 12.526016 5.363166 32 H 2.099297 2.151366 6.393644 9.637859 1.080837 33 H 3.231558 2.148743 6.123996 12.220135 3.147831 34 H 3.266526 5.015775 1.926272 8.129263 4.389308 35 H 5.106432 6.101073 3.316519 10.930736 6.141692 36 H 6.955578 8.969501 3.347919 7.718637 8.262796 37 H 6.896087 9.101325 4.065802 5.634874 8.114209 38 H 8.056508 10.295731 5.827854 3.491319 9.113760 39 H 6.623512 8.677812 4.887657 3.492278 7.492044 40 H 5.165354 7.235858 2.525472 5.645540 6.256134 41 H 4.125950 4.411595 4.937729 10.681032 4.472383 42 H 7.024820 6.025733 8.283592 14.884039 6.961186 43 H 6.651719 5.946858 7.440747 14.657101 6.869773 44 H 3.262663 3.968826 4.036914 10.875107 4.124939 45 H 2.522418 4.196068 2.737404 9.113444 3.756044 46 H 5.645112 6.910051 3.002222 9.651601 6.643064 47 H 6.656263 7.875459 3.486575 10.576401 7.732283 48 H 6.074682 6.861062 4.184834 11.331545 6.938826 11 12 13 14 15 11 C 0.000000 12 C 2.522696 0.000000 13 C 3.346031 1.553554 0.000000 14 C 4.760565 2.549274 1.563835 0.000000 15 C 5.839156 3.921328 2.560268 1.535516 0.000000 16 C 5.443014 2.968029 2.521211 1.506480 2.487520 17 C 7.220722 4.774860 4.810218 3.917145 4.683993 18 C 6.668203 4.355211 4.256218 3.668890 4.359702 19 C 10.329853 8.891757 8.888885 8.909373 9.277197 20 C 7.372232 5.318664 5.261180 4.931396 5.495150 21 C 8.340788 6.338539 6.491856 6.137535 6.787143 22 C 9.211597 7.410108 7.553897 7.334007 7.902592 23 C 9.215077 7.603502 7.587619 7.528098 7.942618 24 C 8.348044 6.779797 6.569657 6.589194 6.879325 25 C 7.383903 5.594621 5.322116 5.229822 5.568226 26 C 3.218319 2.512412 1.526217 2.538098 3.003525 27 C 3.605733 3.567753 2.533153 3.629267 3.682349 28 C 4.237376 4.702526 3.806445 4.778969 4.685006 29 C 4.539644 5.064377 4.351023 5.133806 5.126168 30 C 4.232513 4.383417 3.849071 4.427619 4.658849 31 C 3.575563 3.107893 2.562995 3.125087 3.625055 32 H 3.131893 4.461680 5.200907 6.636371 7.615714 33 H 1.080477 2.854921 3.538891 4.813004 5.838196 34 H 4.374660 2.655273 1.924543 2.488092 3.075881 35 H 4.872812 2.750071 2.166478 1.092113 2.154500 36 H 8.144674 5.732858 5.869238 4.953817 5.683909 37 H 8.578915 6.487846 6.781087 6.303472 7.067093 38 H 10.039234 8.262402 8.510268 8.263389 8.882994 39 H 8.601653 7.243055 6.914378 7.064447 7.216407 40 H 6.851522 5.129183 4.619230 4.608385 4.789564 41 H 3.912744 3.807841 2.725411 3.871180 3.833194 42 H 5.363133 6.108956 5.433877 6.185458 6.094031 43 H 4.887340 5.066494 4.698356 5.102191 5.371874 44 H 2.733729 1.090368 2.190343 2.807925 4.226851 45 H 3.309044 1.090315 2.180517 2.761888 4.198648 46 H 6.023376 4.220506 2.781778 2.169510 1.092032 47 H 6.795337 4.715391 3.510905 2.171532 1.092349 48 H 5.800472 4.242386 2.824858 2.173981 1.092277 16 17 18 19 20 16 C 0.000000 17 C 2.431309 0.000000 18 C 2.226558 1.365993 0.000000 19 C 7.734899 6.613666 5.702199 0.000000 20 C 3.596572 2.537511 1.474677 4.227603 0.000000 21 C 4.716936 3.034776 2.503547 3.719586 1.400248 22 C 5.972917 4.411630 3.775462 2.453550 2.420880 23 C 6.316444 5.202720 4.266768 1.435438 2.792165 24 C 5.538481 4.939348 3.764799 2.453797 2.421010 25 C 4.155868 3.756634 2.486852 3.720114 1.399861 26 C 3.866640 6.243134 5.748604 10.259003 6.749667 27 C 4.882224 7.240949 6.555066 10.498591 7.364225 28 C 6.137895 8.534808 7.909101 11.834455 8.745746 29 C 6.585737 8.991410 8.551401 12.879951 9.539376 30 C 5.874178 8.214103 7.955365 12.694241 9.079983 31 C 4.527775 6.848279 6.598238 11.451481 7.747379 32 H 6.812072 8.021260 7.118947 8.895978 7.198836 33 H 5.697757 7.609065 7.193405 11.234947 8.049724 34 H 2.453059 4.195367 3.175602 7.072130 3.772429 35 H 2.120050 4.267303 4.329116 9.790066 5.699089 36 H 3.489712 1.079779 2.208777 6.611396 2.940064 37 H 4.822892 2.753566 2.729224 4.584744 2.161136 38 H 6.859522 5.077132 4.648616 2.675366 3.403675 39 H 6.179925 5.875687 4.633381 2.675760 3.403980 40 H 3.778651 4.023020 2.686505 4.593609 2.150934 41 H 4.904149 7.143561 6.283628 9.740699 6.905728 42 H 7.650926 10.059219 9.629244 13.898613 10.611279 43 H 6.517767 8.773159 8.654877 13.585975 9.854569 44 H 3.356339 5.095689 4.951257 9.788002 6.059502 45 H 2.579428 3.930820 3.508987 8.029995 4.423336 46 H 2.771818 4.805833 4.202449 8.590605 5.102927 47 H 2.697428 4.501060 4.416726 9.468517 5.611710 48 H 3.440355 5.716483 5.412521 10.249762 6.538529 21 22 23 24 25 21 C 0.000000 22 C 1.385601 0.000000 23 C 2.407635 1.399689 0.000000 24 C 2.789236 2.426706 1.399143 0.000000 25 C 2.414394 2.789159 2.407571 1.386120 0.000000 26 C 8.005956 9.042546 8.998232 7.904943 6.702748 27 C 8.679056 9.581347 9.337909 8.132121 7.056928 28 C 10.062254 10.964652 10.698435 9.472503 8.421720 29 C 10.818422 11.820507 11.681163 10.510695 9.378414 30 C 10.293842 11.396469 11.419714 10.343348 9.121445 31 C 8.937344 10.064403 10.147824 9.122089 7.867783 32 H 7.957088 8.390712 8.114947 7.366068 6.877784 33 H 9.046870 10.005226 10.067576 9.182832 8.135384 34 H 5.091822 5.978474 5.818427 4.709340 3.526952 35 H 6.793382 8.061474 8.385730 7.534697 6.162448 36 H 2.942631 4.261977 5.272400 5.281502 4.281305 37 H 1.084398 2.133402 3.385691 3.873399 3.401977 38 H 2.146851 1.083862 2.157578 3.408481 3.872996 39 H 3.873210 3.408590 2.157018 1.083981 2.147638 40 H 3.395686 3.872711 3.390752 2.142443 1.083568 41 H 8.239245 9.026608 8.651234 7.392702 6.419348 42 H 11.896425 12.887366 12.720018 11.529906 10.419549 43 H 11.021427 12.176226 12.282827 11.252800 9.998157 44 H 6.996828 8.149176 8.469534 7.717616 6.493448 45 H 5.341667 6.429127 6.724683 6.024303 4.851545 46 H 6.461662 7.448819 7.319207 6.159545 4.928059 47 H 6.817031 7.974611 8.117512 7.145036 5.828665 48 H 7.844148 8.946295 8.938148 7.824761 6.542674 26 27 28 29 30 26 C 0.000000 27 C 1.393748 0.000000 28 C 2.405792 1.385308 0.000000 29 C 2.825208 2.428901 1.384949 0.000000 30 C 2.443017 2.785968 2.380734 1.390395 0.000000 31 C 1.394882 2.378963 2.720502 2.394065 1.384310 32 H 5.559923 5.492940 6.270468 7.037900 7.091332 33 H 3.049755 3.543401 3.918201 3.899777 3.446014 34 H 3.196774 3.609144 4.993486 5.876983 5.634939 35 H 2.758440 4.040147 4.998680 5.055727 4.099491 36 H 7.296782 8.316140 9.604966 10.031200 9.209414 37 H 8.304617 9.118426 10.487243 11.129032 10.480124 38 H 10.013869 10.597483 11.981667 12.807392 12.337634 39 H 8.132013 8.174759 9.462093 10.593088 10.567363 40 H 5.898328 6.137715 7.480777 8.486368 8.320418 41 H 2.146034 1.081634 2.145996 3.402901 3.867496 42 H 3.908187 3.404874 2.147690 1.083161 2.162226 43 H 3.410122 3.868862 3.377271 2.162207 1.083386 44 H 2.752630 3.992855 4.928407 4.987667 4.058999 45 H 3.461356 4.469139 5.690060 6.121639 5.430973 46 H 3.332400 3.678443 4.770683 5.476123 5.248281 47 H 4.010185 4.743022 5.666749 5.989946 5.425499 48 H 2.668763 3.205906 3.956691 4.270925 3.875587 31 32 33 34 35 31 C 0.000000 32 H 6.400032 0.000000 33 H 2.983930 4.162713 0.000000 34 H 4.434778 5.025129 4.939670 0.000000 35 H 2.823848 7.125639 4.718026 3.490946 0.000000 36 H 7.845937 8.835328 8.537891 5.235595 5.212376 37 H 9.101465 8.414849 9.218518 5.622301 6.806274 38 H 10.990931 9.137188 10.836962 6.999196 8.928245 39 H 9.422571 7.413943 9.463010 4.995962 8.072194 40 H 7.124768 6.524836 7.563171 2.752402 5.623860 41 H 3.367020 5.154818 4.126341 3.169553 4.522641 42 H 3.386795 7.796352 4.661778 6.930398 6.063012 43 H 2.135601 7.883899 3.961904 6.556509 4.572188 44 H 2.821641 5.160998 2.696262 3.633665 2.562674 45 H 4.113843 4.605328 3.796733 2.539835 3.070292 46 H 4.258936 7.389778 6.180104 2.647905 3.061402 47 H 4.432665 8.586447 6.758228 3.889092 2.512495 48 H 3.076741 7.833391 5.640765 3.742921 2.474024 36 37 38 39 40 36 H 0.000000 37 H 2.336598 0.000000 38 H 4.726901 2.457386 0.000000 39 H 6.291864 4.957339 4.303469 0.000000 40 H 4.747488 4.298099 4.956555 2.472113 0.000000 41 H 8.219297 8.790122 10.065056 7.332850 5.455432 42 H 11.095126 12.212102 13.878757 11.571532 9.507802 43 H 9.719421 11.124011 13.085623 11.529209 9.238653 44 H 5.985780 7.000198 8.945372 8.242315 6.075904 45 H 4.836339 5.447344 7.241139 6.598863 4.561245 46 H 5.816695 6.899146 8.475759 6.380802 4.040718 47 H 5.393029 7.007438 8.908432 7.556054 5.157860 48 H 6.714300 8.125850 9.936795 8.085801 5.700251 41 42 43 44 45 41 H 0.000000 42 H 4.287891 0.000000 43 H 4.950474 2.518493 0.000000 44 H 4.475662 5.984616 4.538799 0.000000 45 H 4.538498 7.176805 6.087526 1.771955 0.000000 46 H 3.518068 6.435998 6.082706 4.762076 4.411298 47 H 4.911908 6.909397 6.005915 4.906902 4.853001 48 H 3.563927 5.172157 4.573770 4.424132 4.756249 46 47 48 46 H 0.000000 47 H 1.775962 0.000000 48 H 1.774634 1.771162 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2319124 0.0729732 0.0655469 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.4771779411 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4347217237 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-13308.chk" B after Tr= 0.000068 -0.000013 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= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 6.44D-15 for 3672. Iteration 1 A*A^-1 deviation from orthogonality is 2.28D-15 for 3672 3473. Iteration 1 A^-1*A deviation from unit magnitude is 6.88D-15 for 3672. Iteration 1 A^-1*A deviation from orthogonality is 2.23D-15 for 2953 902. Error on total polarization charges = 0.01037 SCF Done: E(RwB97XD) = -1794.99735037 A.U. after 4 cycles NFock= 4 Conv=0.93D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000332 0.000002247 0.000001496 2 9 0.000000574 0.000002045 0.000001175 3 9 -0.000001451 -0.000000593 -0.000000753 4 8 -0.000000121 -0.000000265 -0.000000175 5 7 0.000001826 0.000000000 0.000000286 6 7 0.000001589 -0.000001539 0.000000163 7 7 0.000002154 -0.000000752 -0.000000658 8 7 -0.000000132 0.000000258 -0.000000332 9 7 -0.000000015 -0.000002800 -0.000001887 10 6 0.000001363 -0.000002080 -0.000001174 11 6 0.000002325 -0.000000737 -0.000000115 12 6 0.000001221 0.000000436 0.000000338 13 6 0.000000031 0.000000408 0.000000309 14 6 -0.000001021 0.000000912 0.000000781 15 6 -0.000001644 0.000001259 0.000000242 16 6 -0.000000630 0.000001175 0.000000621 17 6 0.000000223 0.000000922 0.000000755 18 6 -0.000000227 0.000000587 0.000000705 19 6 -0.000000373 -0.000003061 -0.000001912 20 6 -0.000000147 -0.000000279 -0.000000224 21 6 0.000000408 -0.000000260 0.000000040 22 6 0.000000452 -0.000001031 -0.000000438 23 6 0.000000155 -0.000001474 -0.000001024 24 6 -0.000000391 -0.000001747 -0.000001186 25 6 -0.000000515 -0.000001142 -0.000000848 26 6 -0.000000312 0.000000574 0.000000333 27 6 -0.000000925 0.000000050 -0.000000167 28 6 -0.000001167 0.000000005 -0.000000203 29 6 -0.000000832 0.000000845 0.000000431 30 6 -0.000000414 0.000001422 0.000000729 31 6 -0.000000174 0.000001112 0.000000683 32 1 0.000002168 -0.000002414 -0.000000991 33 1 0.000001850 -0.000000031 0.000000498 34 1 -0.000000486 -0.000000337 -0.000000116 35 1 -0.000000170 0.000001406 0.000001263 36 1 0.000000415 0.000001392 0.000000988 37 1 0.000000881 0.000000111 0.000000307 38 1 0.000000796 -0.000001092 -0.000000547 39 1 -0.000001044 -0.000002228 -0.000001690 40 1 -0.000000959 -0.000000957 -0.000000881 41 1 -0.000001144 -0.000000651 -0.000000655 42 1 -0.000000982 0.000000801 0.000000241 43 1 -0.000000076 0.000001922 0.000001159 44 1 0.000001410 0.000000851 0.000000960 45 1 0.000001154 0.000000347 0.000000237 46 1 -0.000002085 0.000000810 0.000000032 47 1 -0.000001987 0.000001981 0.000000703 48 1 -0.000001903 0.000001590 0.000000499 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003061 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 0.000000733 RMS 0.000000159 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 43 42 45 44 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 DE= -3.22D-10 DEPred=-3.31D-10 R= 9.75D-01 Trust test= 9.75D-01 RLast= 2.60D-04 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 -1 -1 ITU= 0 -1 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 -1 0 0 -1 -1 -1 ITU= -1 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 1 -1 0 0 ITU= 0 0 0 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 0 -1 0 ITU= 0 0 -1 0 0 0 -1 0 0 0 0 0 0 -1 0 1 -1 1 1 1 Eigenvalues --- 0.00000 0.00220 0.00292 0.00489 0.00782 Eigenvalues --- 0.00863 0.00904 0.01173 0.01321 0.01527 Eigenvalues --- 0.01739 0.01871 0.01947 0.01995 0.02070 Eigenvalues --- 0.02089 0.02145 0.02149 0.02165 0.02185 Eigenvalues --- 0.02232 0.02238 0.02250 0.02270 0.02314 Eigenvalues --- 0.02375 0.02428 0.02562 0.02671 0.02753 Eigenvalues --- 0.02945 0.03314 0.03894 0.04548 0.04686 Eigenvalues --- 0.04753 0.04999 0.05169 0.05429 0.05596 Eigenvalues --- 0.05639 0.06028 0.06541 0.06732 0.07387 Eigenvalues --- 0.08064 0.08453 0.09085 0.09728 0.11168 Eigenvalues --- 0.12504 0.13671 0.14133 0.14667 0.15126 Eigenvalues --- 0.15423 0.15574 0.15748 0.15849 0.15923 Eigenvalues --- 0.15981 0.15996 0.16020 0.16556 0.17373 Eigenvalues --- 0.18943 0.20045 0.20466 0.21379 0.21938 Eigenvalues --- 0.22003 0.22032 0.22410 0.22686 0.23030 Eigenvalues --- 0.23266 0.23853 0.24328 0.24425 0.24718 Eigenvalues --- 0.24836 0.25170 0.26147 0.27248 0.27521 Eigenvalues --- 0.28823 0.29922 0.30202 0.30917 0.31484 Eigenvalues --- 0.32573 0.33643 0.34006 0.34390 0.34541 Eigenvalues --- 0.34589 0.34790 0.35123 0.35476 0.35500 Eigenvalues --- 0.35537 0.35578 0.35671 0.35709 0.35856 Eigenvalues --- 0.35924 0.36213 0.36380 0.36887 0.37266 Eigenvalues --- 0.37938 0.39149 0.39847 0.41182 0.42507 Eigenvalues --- 0.42724 0.43588 0.43949 0.45257 0.45489 Eigenvalues --- 0.46039 0.46814 0.47129 0.47586 0.48365 Eigenvalues --- 0.49020 0.49781 0.50169 0.51638 0.52005 Eigenvalues --- 0.52714 0.53267 0.55641 0.57010 0.59937 Eigenvalues --- 0.63576 0.67766 1.28518 Eigenvalue 1 is 2.53D-06 Eigenvector: D76 D75 D52 D30 D33 1 -0.27462 -0.26392 0.20125 -0.19230 -0.17331 D31 D36 D48 D72 D34 1 -0.16646 -0.16536 0.15842 0.15799 -0.14747 En-DIIS/RFO-DIIS IScMMF= 0 using points: 104 103 102 101 100 RFO step: Lambda=-1.43881947D-11. DidBck=T Rises=F RFO-DIIS coefs: 0.21376 0.08175 0.01032 0.06310 0.63107 Iteration 1 RMS(Cart)= 0.00003836 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27539 0.00000 0.00000 0.00001 0.00001 3.27540 R2 3.24657 0.00000 0.00000 0.00000 0.00000 3.24657 R3 2.55986 0.00000 0.00000 0.00000 0.00000 2.55986 R4 2.54146 0.00000 0.00000 0.00000 0.00000 2.54146 R5 2.65406 0.00000 0.00000 0.00000 0.00000 2.65406 R6 1.84110 0.00000 0.00000 0.00000 0.00000 1.84110 R7 2.55558 0.00000 0.00000 0.00000 0.00000 2.55558 R8 2.54013 0.00000 0.00000 0.00000 0.00000 2.54013 R9 2.73568 0.00000 0.00000 -0.00001 -0.00001 2.73567 R10 2.49454 0.00000 0.00000 0.00000 0.00000 2.49454 R11 2.56897 0.00000 0.00000 0.00000 0.00000 2.56897 R12 2.49730 0.00000 0.00000 0.00000 0.00000 2.49730 R13 2.46222 0.00000 0.00000 -0.00001 -0.00001 2.46221 R14 2.60716 0.00000 0.00000 0.00000 0.00000 2.60716 R15 2.19181 0.00000 0.00000 0.00000 0.00000 2.19182 R16 2.04249 0.00000 0.00000 0.00000 0.00000 2.04249 R17 2.04181 0.00000 0.00000 0.00000 0.00000 2.04181 R18 2.93579 0.00000 0.00000 0.00001 0.00001 2.93580 R19 2.06050 0.00000 0.00000 0.00000 0.00000 2.06050 R20 2.06040 0.00000 0.00000 0.00000 0.00000 2.06039 R21 2.95522 0.00000 0.00000 0.00000 0.00000 2.95522 R22 2.88413 0.00000 0.00000 0.00000 0.00000 2.88413 R23 2.90171 0.00000 0.00000 0.00000 0.00000 2.90170 R24 2.84683 0.00000 0.00000 0.00000 0.00000 2.84684 R25 2.06379 0.00000 0.00000 0.00000 0.00000 2.06379 R26 2.06364 0.00000 0.00000 0.00000 0.00000 2.06364 R27 2.06424 0.00000 0.00000 0.00000 0.00000 2.06424 R28 2.06410 0.00000 0.00000 0.00000 0.00000 2.06411 R29 2.58135 0.00000 0.00000 0.00000 0.00000 2.58135 R30 2.04049 0.00000 0.00000 0.00000 0.00000 2.04049 R31 2.78674 0.00000 0.00000 0.00000 0.00000 2.78673 R32 2.71258 0.00000 0.00000 -0.00001 -0.00001 2.71258 R33 2.64609 0.00000 0.00000 0.00000 0.00000 2.64609 R34 2.64535 0.00000 0.00000 0.00000 0.00000 2.64536 R35 2.61841 0.00000 0.00000 0.00000 0.00000 2.61840 R36 2.04922 0.00000 0.00000 0.00000 0.00000 2.04922 R37 2.64503 0.00000 0.00000 0.00000 0.00000 2.64503 R38 2.04820 0.00000 0.00000 0.00000 0.00000 2.04820 R39 2.64400 0.00000 0.00000 0.00000 0.00000 2.64400 R40 2.61939 0.00000 0.00000 -0.00001 -0.00001 2.61938 R41 2.04843 0.00000 0.00000 0.00000 0.00000 2.04843 R42 2.04765 0.00000 0.00000 0.00000 0.00000 2.04765 R43 2.63380 0.00000 0.00000 0.00000 0.00000 2.63380 R44 2.63594 0.00000 0.00000 0.00000 0.00000 2.63594 R45 2.61785 0.00000 0.00000 0.00000 0.00000 2.61785 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61717 0.00000 0.00000 0.00000 0.00000 2.61717 R48 2.62746 0.00000 0.00000 0.00000 0.00000 2.62746 R49 2.04688 0.00000 0.00000 0.00000 0.00000 2.04688 R50 2.61597 0.00000 0.00000 0.00000 0.00000 2.61597 R51 2.04730 0.00000 0.00000 0.00000 0.00000 2.04730 A1 1.56332 0.00000 0.00000 0.00000 0.00000 1.56332 A2 1.86063 0.00000 0.00000 0.00001 0.00000 1.86064 A3 1.91279 0.00000 0.00000 0.00000 0.00000 1.91280 A4 2.11298 0.00000 0.00000 0.00000 0.00000 2.11298 A5 2.25553 0.00000 0.00000 0.00000 0.00000 2.25553 A6 1.78838 0.00000 0.00000 0.00000 0.00000 1.78837 A7 1.78572 0.00000 0.00000 0.00000 0.00000 1.78572 A8 1.95767 0.00000 0.00000 0.00000 0.00000 1.95766 A9 2.00893 0.00000 0.00000 0.00000 0.00000 2.00894 A10 2.12277 0.00000 0.00000 0.00000 0.00000 2.12277 A11 2.15146 0.00000 0.00000 0.00000 0.00000 2.15146 A12 1.92894 0.00000 0.00000 0.00000 0.00000 1.92894 A13 2.14437 0.00000 0.00000 0.00000 0.00000 2.14437 A14 2.20985 0.00000 0.00000 0.00000 0.00000 2.20985 A15 1.95449 0.00000 0.00000 -0.00001 -0.00001 1.95449 A16 1.90065 0.00000 0.00000 0.00001 0.00001 1.90065 A17 1.86028 0.00000 0.00000 0.00000 0.00000 1.86027 A18 1.93133 0.00000 0.00000 0.00000 0.00000 1.93133 A19 1.91787 0.00000 0.00000 0.00001 0.00001 1.91788 A20 1.89709 0.00000 0.00000 0.00000 0.00000 1.89709 A21 1.91354 0.00000 0.00000 0.00000 0.00000 1.91354 A22 1.92945 0.00000 0.00000 0.00000 0.00000 1.92945 A23 1.86964 0.00000 0.00000 -0.00001 -0.00001 1.86963 A24 1.91501 0.00000 0.00000 0.00001 0.00002 1.91502 A25 1.90809 0.00000 0.00000 -0.00001 -0.00001 1.90809 A26 1.92754 0.00000 0.00000 0.00000 0.00000 1.92754 A27 1.94412 0.00000 0.00000 -0.00001 -0.00001 1.94412 A28 1.92663 0.00000 0.00000 0.00001 0.00001 1.92664 A29 1.88490 0.00000 0.00000 0.00001 0.00001 1.88490 A30 1.91483 0.00000 0.00000 0.00000 0.00000 1.91483 A31 1.90223 0.00000 0.00000 0.00000 0.00000 1.90222 A32 1.88995 0.00000 0.00000 0.00000 0.00000 1.88994 A33 1.92285 0.00000 0.00000 0.00000 0.00000 1.92285 A34 1.92531 0.00000 0.00000 0.00000 0.00000 1.92531 A35 1.92877 0.00000 0.00000 0.00000 0.00000 1.92877 A36 1.89867 0.00000 0.00000 0.00000 0.00000 1.89867 A37 1.89667 0.00000 0.00000 0.00000 0.00000 1.89667 A38 1.89083 0.00000 0.00000 0.00000 0.00000 1.89083 A39 1.98477 0.00000 0.00000 0.00000 0.00000 1.98478 A40 2.14638 0.00000 0.00000 0.00000 0.00000 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0.00000 -2.84753 D69 -0.01465 0.00000 0.00000 -0.00001 -0.00001 -0.01467 D70 3.13764 0.00000 -0.00001 0.00002 0.00001 3.13765 D71 3.10445 0.00000 0.00000 0.00000 0.00000 3.10445 D72 -0.02644 0.00000 -0.00001 0.00003 0.00003 -0.02642 D73 2.83198 0.00000 0.00000 -0.00003 -0.00003 2.83195 D74 -0.30740 0.00000 0.00000 -0.00004 -0.00004 -0.30744 D75 -0.32081 0.00000 0.00001 -0.00007 -0.00006 -0.32087 D76 2.82300 0.00000 0.00001 -0.00007 -0.00006 2.82294 D77 3.13258 0.00000 0.00000 -0.00002 -0.00002 3.13257 D78 -0.02755 0.00000 0.00000 -0.00003 -0.00002 -0.02757 D79 -0.01121 0.00000 0.00000 -0.00002 -0.00002 -0.01122 D80 3.11185 0.00000 0.00000 -0.00003 -0.00002 3.11182 D81 -3.13623 0.00000 0.00000 0.00002 0.00002 -3.13621 D82 -0.00114 0.00000 0.00000 0.00003 0.00002 -0.00112 D83 0.00754 0.00000 0.00000 0.00002 0.00001 0.00755 D84 -3.14057 0.00000 0.00000 0.00002 0.00002 -3.14055 D85 0.00728 0.00000 0.00000 0.00001 0.00001 0.00728 D86 3.13921 0.00000 0.00000 -0.00001 -0.00001 3.13920 D87 -3.11603 0.00000 0.00000 0.00002 0.00001 -3.11601 D88 0.01590 0.00000 0.00000 0.00000 0.00000 0.01590 D89 3.13798 0.00000 0.00000 -0.00001 -0.00001 3.13796 D90 0.00040 0.00000 0.00000 0.00000 0.00000 0.00041 D91 0.00603 0.00000 0.00000 0.00000 0.00000 0.00603 D92 -3.13155 0.00000 0.00000 0.00002 0.00002 -3.13153 D93 -3.14159 0.00000 0.00000 0.00001 0.00001 -3.14157 D94 0.00317 0.00000 0.00000 0.00000 0.00000 0.00318 D95 -0.00402 0.00000 0.00000 -0.00001 0.00000 -0.00402 D96 3.14074 0.00000 0.00000 -0.00001 -0.00001 3.14073 D97 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00002 D98 -3.13507 0.00000 0.00000 -0.00001 -0.00001 -3.13508 D99 3.13841 0.00000 0.00000 0.00000 0.00000 3.13841 D100 0.00335 0.00000 0.00000 0.00000 0.00000 0.00335 D101 -3.10965 0.00000 -0.00001 0.00000 0.00000 -3.10965 D102 0.02720 0.00000 0.00000 0.00000 0.00000 0.02720 D103 0.00176 0.00000 0.00000 0.00001 0.00001 0.00176 D104 3.13861 0.00000 0.00001 0.00000 0.00001 3.13861 D105 -0.02215 0.00000 0.00000 0.00000 0.00001 -0.02214 D106 3.10872 0.00000 0.00000 -0.00001 -0.00001 3.10871 D107 -3.13280 0.00000 0.00000 0.00000 0.00000 -3.13280 D108 -0.00193 0.00000 -0.00001 -0.00001 -0.00002 -0.00195 D109 3.13917 0.00000 0.00000 0.00000 0.00001 3.13918 D110 -0.00043 0.00000 0.00000 0.00000 0.00000 -0.00043 D111 0.00235 0.00000 0.00000 0.00001 0.00000 0.00236 D112 -3.13725 0.00000 0.00000 0.00000 0.00000 -3.13725 D113 -3.14042 0.00000 0.00000 -0.00001 -0.00001 -3.14043 D114 0.00062 0.00000 0.00000 -0.00001 -0.00001 0.00062 D115 -0.00083 0.00000 0.00000 0.00000 -0.00001 -0.00084 D116 3.14022 0.00000 0.00000 0.00000 0.00000 3.14021 D117 0.00069 0.00000 0.00000 0.00000 0.00000 0.00069 D118 3.14116 0.00000 0.00000 0.00000 0.00000 3.14116 D119 -3.14035 0.00000 0.00000 0.00000 0.00000 -3.14036 D120 0.00012 0.00000 0.00000 0.00000 0.00000 0.00012 D121 3.13176 0.00000 0.00000 0.00000 0.00000 3.13176 D122 0.00071 0.00000 0.00000 0.00001 0.00001 0.00073 D123 -0.00873 0.00000 0.00000 -0.00001 0.00000 -0.00874 D124 -3.13978 0.00000 0.00000 0.00001 0.00001 -3.13977 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000172 0.000006 NO RMS Displacement 0.000038 0.000004 NO Predicted change in Energy=-6.558485D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992913 7.927631 6.677218 2 9 0 -2.007028 10.812370 2.835680 3 9 0 2.411977 9.469454 -0.000148 4 8 0 1.072991 8.393449 4.471185 5 7 0 1.117255 11.169680 5.084450 6 7 0 2.151752 10.906518 5.914769 7 7 0 2.699696 12.550791 4.462382 8 7 0 -0.511378 7.358188 6.486227 9 7 0 3.789789 4.281912 11.978596 10 6 0 3.071525 11.759263 5.503201 11 6 0 1.464102 12.145279 4.227294 12 6 0 -0.104894 10.396144 5.145312 13 6 0 -0.064490 9.169026 4.193425 14 6 0 -1.365189 8.319424 4.372150 15 6 0 -1.373715 7.104223 3.433522 16 6 0 -1.499381 7.859277 5.800346 17 6 0 -2.209275 7.235626 8.040522 18 6 0 -0.890947 7.007107 7.765328 19 6 0 2.997847 4.744266 11.268434 20 6 0 0.109683 6.428995 8.681403 21 6 0 -0.108385 6.398504 10.064230 22 6 0 0.832830 5.843653 10.916368 23 6 0 2.017503 5.316184 10.389625 24 6 0 2.251266 5.348914 9.010535 25 6 0 1.300589 5.902593 8.167342 26 6 0 0.062440 9.652401 2.751352 27 6 0 1.187952 9.325469 1.997114 28 6 0 1.313217 9.799701 0.701548 29 6 0 0.352902 10.600308 0.105806 30 6 0 -0.775625 10.932622 0.846878 31 6 0 -0.899284 10.457772 2.141305 32 1 0 4.042600 11.816568 5.974304 33 1 0 0.794651 12.524681 3.468795 34 1 0 0.904707 7.946538 5.320392 35 1 0 -2.219804 8.956991 4.135827 36 1 0 -2.757792 7.022001 8.945739 37 1 0 -1.011541 6.825664 10.485850 38 1 0 0.658256 5.825529 11.985925 39 1 0 3.169978 4.940407 8.605434 40 1 0 1.475406 5.924256 7.098188 41 1 0 1.961262 8.705435 2.430107 42 1 0 0.485398 10.953853 -0.909422 43 1 0 -1.558952 11.555908 0.432584 44 1 0 -0.946216 11.045177 4.900696 45 1 0 -0.210305 10.061445 6.177615 46 1 0 -0.494530 6.482329 3.614661 47 1 0 -2.270310 6.502845 3.599916 48 1 0 -1.364984 7.426634 2.389948 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.904192 0.000000 3 F 8.727959 5.419682 0.000000 4 O 4.649209 4.244122 4.789937 0.000000 5 N 5.471862 3.865977 5.515452 2.843504 0.000000 6 N 5.993553 5.175433 6.092546 3.092439 1.352357 7 N 7.660607 5.274611 5.430617 4.464274 2.190561 8 N 2.553186 5.243552 7.421355 2.764486 4.375488 9 N 9.348847 12.642899 13.126282 8.980365 10.105100 10 C 7.268915 5.814119 5.997090 4.048197 2.083779 11 C 6.607243 3.970136 5.092128 3.780037 1.344178 12 C 4.096455 3.020887 5.802513 2.419225 1.447657 13 C 4.035586 2.884008 4.879467 1.404469 2.488586 14 C 2.848917 2.997912 5.891226 2.441312 3.846278 15 C 3.717709 3.809049 5.631685 2.953848 5.045635 16 C 1.733267 4.215176 7.178936 2.944334 4.279960 17 C 1.718010 6.318574 9.539305 4.985377 5.939776 18 C 2.539608 6.326696 8.790625 4.078036 5.342939 19 C 8.191599 11.531782 12.233217 7.951365 9.113958 20 C 3.986072 7.607030 9.482314 4.744784 6.035509 21 C 4.704316 8.679803 10.820105 6.054552 7.004607 22 C 6.078625 9.902043 11.610791 6.935382 7.903084 23 C 6.760613 10.171872 11.196100 6.737180 7.951021 24 C 6.292501 9.279615 9.909445 5.591353 7.112063 25 C 4.975482 7.966986 8.981402 4.462930 6.105739 26 C 5.265211 2.373887 3.622781 2.358813 2.976259 27 C 6.429382 3.622425 2.346918 2.646300 3.596910 28 C 7.599740 4.074807 1.344884 4.030561 4.596203 29 C 7.843540 3.614755 2.351562 4.944217 5.069055 30 C 6.923814 2.342253 3.608201 4.795871 4.647172 31 C 5.599946 1.354620 4.065346 3.685056 3.638041 32 H 8.069471 6.888931 6.622835 4.774483 3.125372 33 H 6.765537 3.343987 4.897317 4.260204 2.133177 34 H 4.127078 4.781734 5.735790 0.974269 3.238748 35 H 2.848850 2.275541 6.230754 3.357461 4.114832 36 H 2.453903 7.229341 10.618165 6.047925 6.865041 37 H 4.432364 8.683888 11.343115 6.555869 7.251025 38 H 6.777334 10.756361 12.649889 7.952203 8.740766 39 H 7.114967 9.724783 9.754122 5.780387 7.444115 40 H 4.914937 7.361384 7.989491 3.627670 5.630087 41 H 6.571665 4.511208 2.587085 2.247746 3.718923 42 H 8.877712 4.500889 2.596522 5.987643 6.030948 43 H 7.363157 2.555091 4.506530 5.765289 5.380623 44 H 4.130870 2.333198 6.146433 3.360556 2.075374 45 H 3.541987 3.867898 6.737327 2.709421 2.045876 46 H 4.208334 4.652281 5.517023 2.615938 5.170047 47 H 3.467270 4.384675 6.609466 3.938420 5.954728 48 H 4.613224 3.474781 4.914377 3.348134 5.237580 6 7 8 9 10 6 N 0.000000 7 N 2.261261 0.000000 8 N 4.473195 6.431957 0.000000 9 N 9.128996 11.227472 7.624279 0.000000 10 C 1.320054 1.359440 5.759600 9.917531 0.000000 11 C 2.203398 1.321514 5.649915 11.283796 2.088243 12 C 2.438237 3.602030 3.345513 9.962237 3.475027 13 C 3.300550 4.376002 2.955636 9.967359 4.273106 14 C 4.630508 5.868211 2.474326 10.036599 5.726797 15 C 5.748300 6.878687 3.182315 10.375235 6.761148 16 C 4.757052 6.436823 1.302947 8.885023 6.015926 17 C 6.083817 8.071682 2.305148 7.760259 7.401901 18 C 5.280909 7.384755 1.379648 6.862042 6.587973 19 C 8.206763 10.361133 6.482033 1.159860 9.080392 20 C 5.645576 7.873035 2.463313 5.387452 6.876426 21 C 6.530577 8.781608 3.726325 4.831203 7.723506 22 C 7.237966 9.493409 4.871023 3.508699 8.325177 23 C 7.161996 9.377480 5.079521 2.595294 8.154837 24 C 6.362439 8.529585 4.247531 3.509264 7.353012 25 C 5.553182 7.738396 2.868472 4.832016 6.673414 26 C 3.993149 4.275910 4.420631 11.308286 4.589786 27 C 4.333203 4.331931 5.187490 11.482030 4.665175 28 C 5.394985 4.861553 6.538551 12.796532 5.476076 29 C 6.088815 5.318983 7.208890 13.881551 6.153532 30 C 5.852669 5.269554 6.681965 13.747367 6.096330 31 C 4.873318 4.766632 5.351284 12.526011 5.363166 32 H 2.099295 2.151367 6.393585 9.637764 1.080837 33 H 3.231558 2.148742 6.123990 12.220099 3.147829 34 H 3.266480 5.015706 1.926298 8.129260 4.389236 35 H 5.106447 6.101108 3.316515 10.930719 6.141710 36 H 6.955565 8.969514 3.347924 7.718622 8.262788 37 H 6.895983 9.101237 4.065800 5.634868 8.114100 38 H 8.056421 10.295646 5.827844 3.491319 9.113659 39 H 6.623515 8.677787 4.887646 3.492278 7.492019 40 H 5.165352 7.235836 2.525464 5.645534 6.256108 41 H 4.126006 4.411597 4.937726 10.681045 4.472411 42 H 7.024853 6.025745 8.283598 14.884046 6.961212 43 H 6.651720 5.946860 7.440756 14.657095 6.869776 44 H 3.262664 3.968837 4.036939 10.875117 4.124945 45 H 2.522410 4.196066 2.737423 9.113459 3.756039 46 H 5.645064 6.909988 3.002217 9.651561 6.642993 47 H 6.656239 7.875433 3.486581 10.576372 7.732246 48 H 6.074651 6.861019 4.184834 11.331511 6.938777 11 12 13 14 15 11 C 0.000000 12 C 2.522693 0.000000 13 C 3.346015 1.553557 0.000000 14 C 4.760571 2.549292 1.563836 0.000000 15 C 5.839137 3.921336 2.560261 1.535515 0.000000 16 C 5.443026 2.968056 2.521220 1.506481 2.487519 17 C 7.220741 4.774886 4.810228 3.917148 4.684002 18 C 6.668190 4.355219 4.256221 3.668888 4.359706 19 C 10.329813 8.891757 8.888879 8.909352 9.277165 20 C 7.372207 5.318670 5.261183 4.931392 5.495148 21 C 8.340741 6.338524 6.491847 6.137529 6.787149 22 C 9.211553 7.410100 7.553890 7.333997 7.902586 23 C 9.215048 7.603511 7.587620 7.528084 7.942595 24 C 8.348030 6.779821 6.569668 6.589180 6.879293 25 C 7.383891 5.594645 5.322128 5.229811 5.568202 26 C 3.218307 2.512409 1.526217 2.538098 3.003516 27 C 3.605730 3.567765 2.533154 3.629249 3.682301 28 C 4.237380 4.702534 3.806447 4.778954 4.684965 29 C 4.539643 5.064373 4.351024 5.133805 5.126159 30 C 4.232508 4.383403 3.849072 4.427633 4.658870 31 C 3.575559 3.107879 2.562995 3.125103 3.625079 32 H 3.131892 4.461674 5.200884 6.636346 7.615657 33 H 1.080477 2.854919 3.538874 4.813018 5.838186 34 H 4.374610 2.655281 1.924545 2.488098 3.075870 35 H 4.872854 2.750103 2.166485 1.092112 2.154494 36 H 8.144697 5.732884 5.869249 4.953823 5.683921 37 H 8.578848 6.487810 6.781067 6.303468 7.067114 38 H 10.039173 8.262379 8.510253 8.263378 8.882993 39 H 8.601646 7.243086 6.914393 7.064431 7.216365 40 H 6.851517 5.129215 4.619249 4.608371 4.789529 41 H 3.912745 3.807865 2.725414 3.871151 3.833119 42 H 5.363134 6.108952 5.433878 6.185458 6.094023 43 H 4.887333 5.066472 4.698355 5.102210 5.371912 44 H 2.733739 1.090369 2.190346 2.807958 4.226875 45 H 3.309042 1.090314 2.180524 2.761902 4.198658 46 H 6.023334 4.220504 2.781770 2.169505 1.092031 47 H 6.795329 4.715406 3.510899 2.171531 1.092348 48 H 5.800446 4.242387 2.824844 2.173982 1.092279 16 17 18 19 20 16 C 0.000000 17 C 2.431312 0.000000 18 C 2.226553 1.365994 0.000000 19 C 7.734878 6.613653 5.702186 0.000000 20 C 3.596565 2.537508 1.474675 4.227592 0.000000 21 C 4.716930 3.034783 2.503548 3.719582 1.400248 22 C 5.972908 4.411631 3.775459 2.453548 2.420876 23 C 6.316429 5.202710 4.266760 1.435434 2.792158 24 C 5.538464 4.939335 3.764791 2.453791 2.421008 25 C 4.155853 3.756622 2.486846 3.720104 1.399863 26 C 3.866646 6.243142 5.748608 10.259001 6.749673 27 C 4.882218 7.240951 6.555068 10.498596 7.364234 28 C 6.137891 8.534810 7.909104 11.834462 8.745756 29 C 6.585741 8.991415 8.551405 12.879954 9.539384 30 C 5.874191 8.214112 7.955370 12.694237 9.079989 31 C 4.527789 6.848289 6.598241 11.451474 7.747382 32 H 6.812046 8.021236 7.118888 8.895886 7.198761 33 H 5.697781 7.609097 7.193404 11.234914 8.049711 34 H 2.453081 4.195400 3.175629 7.072128 3.772452 35 H 2.120050 4.267301 4.329109 9.790047 5.699082 36 H 3.489717 1.079780 2.208778 6.611381 2.940058 37 H 4.822892 2.753591 2.729232 4.584741 2.161139 38 H 6.859513 5.077137 4.648613 2.675370 3.403671 39 H 6.179905 5.875671 4.633373 2.675755 3.403979 40 H 3.778631 4.023003 2.686498 4.593600 2.150937 41 H 4.904136 7.143562 6.283630 9.740708 6.905739 42 H 7.650931 10.059223 9.629248 13.898617 10.611288 43 H 6.517783 8.773168 8.654880 13.585967 9.854571 44 H 3.356385 5.095734 4.951281 9.788013 6.059522 45 H 2.579456 3.930847 3.509001 8.030010 4.423351 46 H 2.771810 4.805835 4.202449 8.590564 5.102919 47 H 2.697431 4.501075 4.416739 9.468487 5.611713 48 H 3.440358 5.716494 5.412525 10.249727 6.538527 21 22 23 24 25 21 C 0.000000 22 C 1.385599 0.000000 23 C 2.407633 1.399690 0.000000 24 C 2.789241 2.426711 1.399144 0.000000 25 C 2.414398 2.789161 2.407567 1.386117 0.000000 26 C 8.005949 9.042542 8.998237 7.904957 6.702763 27 C 8.679054 9.581349 9.337920 8.132140 7.056946 28 C 10.062252 10.964655 10.698448 9.472524 8.421740 29 C 10.818417 11.820505 11.681172 10.510714 9.378433 30 C 10.293833 11.396463 11.419717 10.343363 9.121461 31 C 8.937332 10.064395 10.147825 9.122100 7.867796 32 H 7.956984 8.390610 8.114867 7.366011 6.877728 33 H 9.046838 10.005196 10.067556 9.182823 8.135378 34 H 5.091833 5.978482 5.818436 4.709356 3.526976 35 H 6.793373 8.061464 8.385716 7.534684 6.162438 36 H 2.942639 4.261977 5.272386 5.281484 4.281289 37 H 1.084399 2.133400 3.385690 3.873403 3.401983 38 H 2.146847 1.083862 2.157582 3.408487 3.872997 39 H 3.873215 3.408596 2.157022 1.083982 2.147636 40 H 3.395690 3.872713 3.390749 2.142441 1.083569 41 H 8.239248 9.026616 8.651249 7.392724 6.419368 42 H 11.896421 12.887365 12.720028 11.529926 10.419569 43 H 11.021413 12.176214 12.282827 11.252812 9.998171 44 H 6.996829 8.149182 8.469553 7.717647 6.493480 45 H 5.341657 6.429127 6.724704 6.024343 4.851584 46 H 6.461662 7.448807 7.319176 6.159503 4.928027 47 H 6.817050 7.974616 8.117491 7.144999 5.828637 48 H 7.844151 8.946288 8.938123 7.824728 6.542650 26 27 28 29 30 26 C 0.000000 27 C 1.393749 0.000000 28 C 2.405792 1.385309 0.000000 29 C 2.825209 2.428902 1.384949 0.000000 30 C 2.443018 2.785968 2.380733 1.390393 0.000000 31 C 1.394881 2.378961 2.720500 2.394064 1.384311 32 H 5.559920 5.492962 6.270505 7.037927 7.091343 33 H 3.049729 3.543373 3.918173 3.899749 3.445993 34 H 3.196772 3.609135 4.993478 5.876979 5.634939 35 H 2.758443 4.040132 4.998667 5.055726 4.099506 36 H 7.296791 8.316144 9.604969 10.031207 9.209424 37 H 8.304598 9.118412 10.487229 11.129014 10.480102 38 H 10.013855 10.597477 11.981661 12.807380 12.337617 39 H 8.132033 8.174784 9.462121 10.593114 10.567384 40 H 5.898349 6.137738 7.480801 8.486393 8.320441 41 H 2.146035 1.081635 2.145996 3.402901 3.867496 42 H 3.908188 3.404874 2.147691 1.083161 2.162226 43 H 3.410122 3.868861 3.377270 2.162207 1.083386 44 H 2.752616 3.992851 4.928397 4.987643 4.058967 45 H 3.461357 4.469158 5.690074 6.121637 5.430957 46 H 3.332398 3.678402 4.770654 5.476125 5.248308 47 H 4.010173 4.742968 5.666698 5.989928 5.425515 48 H 2.668743 3.205834 3.956628 4.270906 3.875610 31 32 33 34 35 31 C 0.000000 32 H 6.400033 0.000000 33 H 2.983916 4.162712 0.000000 34 H 4.434779 5.025048 4.939627 0.000000 35 H 2.823868 7.125650 4.718080 3.490956 0.000000 36 H 7.845948 8.835306 8.537931 5.235629 5.212377 37 H 9.101442 8.414720 9.218470 5.622306 6.806266 38 H 10.990912 9.137063 10.836916 6.999197 8.928232 39 H 9.422588 7.413900 9.463004 4.995977 8.072180 40 H 7.124787 6.524794 7.563169 2.752431 5.623846 41 H 3.367019 5.154847 4.126317 3.169540 4.522618 42 H 3.386795 7.796387 4.661751 6.930393 6.063012 43 H 2.135601 7.883906 3.961886 6.556510 4.572209 44 H 2.821610 5.161004 2.696273 3.633679 2.562728 45 H 4.113826 4.605322 3.796732 2.539865 3.070311 46 H 4.258961 7.389693 6.180071 2.647883 3.061394 47 H 4.432685 8.586396 6.758230 3.889089 2.512485 48 H 3.076767 7.833332 5.640746 3.742899 2.474026 36 37 38 39 40 36 H 0.000000 37 H 2.336639 0.000000 38 H 4.726908 2.457381 0.000000 39 H 6.291843 4.957344 4.303476 0.000000 40 H 4.747468 4.298104 4.956557 2.472110 0.000000 41 H 8.219300 8.790114 10.065056 7.332878 5.455455 42 H 11.095132 12.212084 13.878745 11.571560 9.507827 43 H 9.719431 11.123984 13.085600 11.529228 9.238674 44 H 5.985828 7.000179 8.945364 8.242351 6.075940 45 H 4.836365 5.447306 7.241122 6.598912 4.561294 46 H 5.816699 6.899161 8.475752 6.380749 4.040674 47 H 5.393050 7.007482 8.908446 7.556002 5.157815 48 H 6.714316 8.125868 9.936791 8.085757 5.700217 41 42 43 44 45 41 H 0.000000 42 H 4.287892 0.000000 43 H 4.950474 2.518495 0.000000 44 H 4.475671 5.984591 4.538757 0.000000 45 H 4.538533 7.176803 6.087499 1.771953 0.000000 46 H 3.517994 6.436001 6.082746 4.762088 4.411302 47 H 4.911828 6.909379 6.005952 4.906937 4.853018 48 H 3.563826 5.172139 4.573816 4.424147 4.756252 46 47 48 46 H 0.000000 47 H 1.775960 0.000000 48 H 1.774634 1.771165 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2319132 0.0729733 0.0655470 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.4778627792 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4354065271 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-13308.chk" B after Tr= -0.000006 0.000002 -0.000009 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 6.77D-15 for 3670. Iteration 1 A*A^-1 deviation from orthogonality is 2.85D-15 for 1364 734. Iteration 1 A^-1*A deviation from unit magnitude is 6.66D-15 for 913. Iteration 1 A^-1*A deviation from orthogonality is 1.93D-15 for 1364 734. Error on total polarization charges = 0.01037 SCF Done: E(RwB97XD) = -1794.99735037 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 0.000000588 0.000001856 -0.000000533 2 9 0.000000701 0.000000942 0.000001344 3 9 -0.000001134 -0.000000418 -0.000000628 4 8 -0.000000072 -0.000002203 0.000003330 5 7 0.000001924 0.000001212 0.000000246 6 7 0.000002606 -0.000001614 -0.000001557 7 7 0.000002096 -0.000002186 -0.000000003 8 7 0.000001199 -0.000000680 0.000001674 9 7 -0.000001716 -0.000001760 -0.000003939 10 6 0.000001377 -0.000001163 0.000000079 11 6 0.000002452 -0.000000475 -0.000000808 12 6 -0.000000739 -0.000002034 0.000000308 13 6 0.000000025 0.000001482 0.000000543 14 6 -0.000001558 0.000001137 0.000000986 15 6 -0.000001947 0.000001293 -0.000000934 16 6 -0.000003117 0.000005137 -0.000001000 17 6 0.000002167 0.000002279 0.000001124 18 6 -0.000001225 -0.000001133 0.000001137 19 6 0.000002722 -0.000005514 0.000002603 20 6 0.000001364 -0.000000364 -0.000001307 21 6 -0.000000497 0.000000013 -0.000000914 22 6 0.000002502 -0.000001028 -0.000000309 23 6 -0.000000539 -0.000000418 -0.000002274 24 6 0.000000460 -0.000001661 0.000000911 25 6 -0.000002720 -0.000000119 -0.000001738 26 6 -0.000000502 -0.000000384 -0.000000311 27 6 -0.000000415 0.000000161 -0.000000931 28 6 -0.000001468 -0.000000253 0.000000335 29 6 0.000000051 0.000000451 -0.000000603 30 6 -0.000001257 0.000001196 0.000001515 31 6 -0.000001194 0.000003136 0.000000738 32 1 0.000002304 -0.000002122 -0.000000966 33 1 0.000001692 0.000000159 0.000000676 34 1 -0.000000547 0.000000894 -0.000001721 35 1 -0.000000154 0.000003030 0.000000992 36 1 0.000000771 0.000001430 0.000000124 37 1 0.000000670 -0.000000450 -0.000000439 38 1 0.000001215 -0.000001794 -0.000000480 39 1 -0.000001208 -0.000002425 -0.000001265 40 1 -0.000001608 -0.000001270 -0.000000515 41 1 -0.000001389 -0.000000318 -0.000000757 42 1 -0.000001033 0.000000725 0.000000486 43 1 -0.000000025 0.000001930 0.000001039 44 1 0.000001996 0.000000905 0.000000981 45 1 0.000000965 -0.000000549 0.000000583 46 1 -0.000001285 -0.000000106 -0.000000066 47 1 -0.000002345 0.000001803 0.000000652 48 1 -0.000002152 0.000001267 0.000001594 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005514 RMS 0.000001543 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000003583 RMS 0.000000765 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 43 42 45 44 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 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= 4.18D-10 DEPred=-6.56D-11 R=-6.38D+00 Trust test=-6.38D+00 RLast= 2.00D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 -1 ITU= -1 0 -1 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 -1 0 0 -1 -1 ITU= -1 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 1 -1 0 ITU= 0 0 0 0 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 0 -1 ITU= 0 0 0 -1 0 0 0 -1 0 0 0 0 0 0 -1 0 1 -1 1 1 Eigenvalues --- 0.00004 0.00211 0.00279 0.00390 0.00572 Eigenvalues --- 0.00816 0.00906 0.00968 0.01410 0.01596 Eigenvalues --- 0.01709 0.01846 0.01887 0.01980 0.02016 Eigenvalues --- 0.02096 0.02133 0.02156 0.02166 0.02187 Eigenvalues --- 0.02210 0.02236 0.02260 0.02283 0.02336 Eigenvalues --- 0.02354 0.02385 0.02563 0.02595 0.02749 Eigenvalues --- 0.02823 0.03046 0.03554 0.04394 0.04520 Eigenvalues --- 0.04824 0.05092 0.05197 0.05439 0.05521 Eigenvalues --- 0.05702 0.06071 0.06290 0.06679 0.07354 Eigenvalues --- 0.07792 0.08402 0.08504 0.09252 0.11539 Eigenvalues --- 0.12748 0.14050 0.14302 0.14992 0.15045 Eigenvalues --- 0.15420 0.15625 0.15733 0.15837 0.15935 Eigenvalues --- 0.15991 0.15998 0.16067 0.16504 0.18125 Eigenvalues --- 0.18569 0.19769 0.20199 0.21358 0.21688 Eigenvalues --- 0.21955 0.22042 0.22114 0.22339 0.22989 Eigenvalues --- 0.23031 0.23632 0.23991 0.24585 0.24609 Eigenvalues --- 0.24788 0.25144 0.25790 0.26893 0.27820 Eigenvalues --- 0.29035 0.30099 0.30448 0.30731 0.31328 Eigenvalues --- 0.31595 0.32834 0.33363 0.34225 0.34446 Eigenvalues --- 0.34601 0.34719 0.34938 0.35435 0.35505 Eigenvalues --- 0.35549 0.35565 0.35581 0.35685 0.35774 Eigenvalues --- 0.35993 0.36197 0.36312 0.36796 0.37054 Eigenvalues --- 0.38081 0.39312 0.40156 0.41565 0.41647 Eigenvalues --- 0.42606 0.43076 0.43912 0.44477 0.45538 Eigenvalues --- 0.45976 0.46772 0.46855 0.47530 0.48375 Eigenvalues --- 0.48423 0.49493 0.49648 0.50160 0.52140 Eigenvalues --- 0.52510 0.52617 0.54272 0.55160 0.59213 Eigenvalues --- 0.63178 0.65809 1.27893 Eigenvalue 1 is 4.28D-05 Eigenvector: D76 D74 D75 D73 D64 1 -0.26056 -0.25291 -0.24445 -0.23680 -0.22476 D66 D68 D16 A84 D15 1 -0.21238 -0.21044 0.19783 0.18835 0.17115 En-DIIS/RFO-DIIS IScMMF= 0 using points: 105 104 103 102 101 RFO step: Lambda=-2.75476876D-10. DidBck=T Rises=F RFO-DIIS coefs: 0.08512 0.97515 -0.19976 0.00402 0.13547 Iteration 1 RMS(Cart)= 0.00016931 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27540 0.00000 -0.00001 0.00000 0.00000 3.27540 R2 3.24657 0.00000 0.00000 0.00000 0.00000 3.24657 R3 2.55986 0.00000 0.00000 0.00000 0.00000 2.55986 R4 2.54146 0.00000 0.00000 0.00001 0.00001 2.54147 R5 2.65406 0.00000 0.00000 0.00001 0.00001 2.65407 R6 1.84110 0.00000 0.00000 0.00002 0.00002 1.84112 R7 2.55558 0.00000 0.00000 0.00000 0.00000 2.55558 R8 2.54013 0.00000 0.00000 -0.00001 -0.00001 2.54012 R9 2.73567 0.00000 0.00000 0.00001 0.00001 2.73568 R10 2.49454 0.00000 0.00000 0.00000 0.00000 2.49454 R11 2.56897 0.00000 0.00000 0.00000 0.00000 2.56897 R12 2.49730 0.00000 0.00000 0.00000 0.00000 2.49730 R13 2.46221 0.00000 0.00001 0.00000 0.00001 2.46222 R14 2.60716 0.00000 0.00000 0.00001 0.00001 2.60716 R15 2.19182 0.00000 0.00000 0.00001 0.00001 2.19182 R16 2.04249 0.00000 0.00000 0.00000 0.00000 2.04248 R17 2.04181 0.00000 0.00000 0.00000 0.00000 2.04180 R18 2.93580 0.00000 -0.00001 0.00001 0.00001 2.93580 R19 2.06050 0.00000 0.00000 -0.00001 -0.00001 2.06049 R20 2.06039 0.00000 0.00000 0.00000 0.00000 2.06040 R21 2.95522 0.00000 0.00000 0.00001 0.00001 2.95523 R22 2.88413 0.00000 0.00000 -0.00001 -0.00001 2.88413 R23 2.90170 0.00000 0.00000 0.00000 0.00000 2.90171 R24 2.84684 0.00000 0.00000 -0.00001 -0.00001 2.84683 R25 2.06379 0.00000 0.00000 0.00000 0.00000 2.06379 R26 2.06364 0.00000 0.00000 0.00000 0.00000 2.06364 R27 2.06424 0.00000 0.00000 0.00000 0.00000 2.06424 R28 2.06411 0.00000 0.00000 0.00000 -0.00001 2.06410 R29 2.58135 0.00000 0.00000 0.00000 0.00000 2.58135 R30 2.04049 0.00000 0.00000 0.00000 0.00000 2.04048 R31 2.78673 0.00000 0.00000 0.00001 0.00001 2.78674 R32 2.71258 0.00000 0.00001 0.00000 0.00000 2.71258 R33 2.64609 0.00000 0.00000 -0.00001 -0.00001 2.64608 R34 2.64536 0.00000 0.00000 0.00000 0.00000 2.64535 R35 2.61840 0.00000 0.00000 0.00001 0.00001 2.61842 R36 2.04922 0.00000 0.00000 0.00000 0.00000 2.04921 R37 2.64503 0.00000 0.00000 -0.00001 -0.00001 2.64502 R38 2.04820 0.00000 0.00000 0.00000 -0.00001 2.04820 R39 2.64400 0.00000 0.00000 0.00000 0.00000 2.64400 R40 2.61938 0.00000 0.00001 0.00001 0.00001 2.61939 R41 2.04843 0.00000 0.00000 -0.00001 -0.00001 2.04842 R42 2.04765 0.00000 0.00000 0.00000 0.00000 2.04765 R43 2.63380 0.00000 0.00000 0.00000 0.00000 2.63380 R44 2.63594 0.00000 0.00000 0.00000 0.00000 2.63594 R45 2.61785 0.00000 0.00000 -0.00001 -0.00001 2.61785 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04400 R47 2.61717 0.00000 0.00000 0.00000 0.00000 2.61717 R48 2.62746 0.00000 0.00000 0.00000 0.00000 2.62746 R49 2.04688 0.00000 0.00000 0.00000 0.00000 2.04688 R50 2.61597 0.00000 0.00000 0.00001 0.00000 2.61597 R51 2.04730 0.00000 0.00000 0.00000 0.00000 2.04730 A1 1.56332 0.00000 0.00000 -0.00001 -0.00001 1.56332 A2 1.86064 0.00000 -0.00001 0.00004 0.00003 1.86067 A3 1.91280 0.00000 0.00000 0.00000 0.00000 1.91280 A4 2.11298 0.00000 0.00000 0.00000 0.00000 2.11298 A5 2.25553 0.00000 0.00000 -0.00001 -0.00001 2.25552 A6 1.78837 0.00000 0.00000 -0.00002 -0.00002 1.78836 A7 1.78572 0.00000 0.00000 -0.00002 -0.00002 1.78569 A8 1.95766 0.00000 0.00000 0.00001 0.00001 1.95767 A9 2.00894 0.00000 0.00000 0.00002 0.00002 2.00896 A10 2.12277 0.00000 0.00000 -0.00001 -0.00001 2.12275 A11 2.15146 0.00000 0.00000 -0.00001 -0.00001 2.15145 A12 1.92894 0.00000 0.00000 0.00001 0.00001 1.92895 A13 2.14437 0.00000 0.00000 -0.00001 -0.00001 2.14436 A14 2.20985 0.00000 0.00000 -0.00001 -0.00001 2.20984 A15 1.95449 0.00000 0.00000 0.00002 0.00002 1.95451 A16 1.90065 0.00000 -0.00001 -0.00001 -0.00002 1.90063 A17 1.86027 0.00000 0.00000 0.00000 0.00000 1.86028 A18 1.93133 0.00000 0.00000 -0.00002 -0.00002 1.93132 A19 1.91788 0.00000 0.00000 0.00002 0.00002 1.91790 A20 1.89709 0.00000 0.00000 -0.00001 -0.00001 1.89708 A21 1.91354 0.00000 0.00000 -0.00001 -0.00001 1.91353 A22 1.92945 0.00000 0.00000 0.00000 0.00001 1.92945 A23 1.86963 0.00000 0.00001 0.00000 0.00001 1.86964 A24 1.91502 0.00000 -0.00001 0.00001 0.00000 1.91502 A25 1.90809 0.00000 0.00000 0.00001 0.00001 1.90810 A26 1.92754 0.00000 0.00000 -0.00001 -0.00001 1.92753 A27 1.94412 0.00000 0.00001 0.00001 0.00002 1.94414 A28 1.92664 0.00000 0.00000 -0.00002 -0.00002 1.92661 A29 1.88490 0.00000 -0.00001 0.00000 0.00000 1.88490 A30 1.91483 0.00000 0.00000 0.00001 0.00000 1.91484 A31 1.90222 0.00000 0.00000 0.00000 0.00001 1.90223 A32 1.88994 0.00000 0.00000 0.00000 0.00000 1.88994 A33 1.92285 0.00000 0.00000 0.00003 0.00003 1.92288 A34 1.92531 0.00000 0.00000 0.00000 -0.00001 1.92531 A35 1.92877 0.00000 0.00000 -0.00002 -0.00002 1.92875 A36 1.89867 0.00000 0.00000 0.00000 0.00000 1.89866 A37 1.89667 0.00000 0.00000 0.00000 0.00000 1.89667 A38 1.89083 0.00000 0.00000 0.00000 -0.00001 1.89082 A39 1.98478 0.00000 0.00000 0.00000 0.00000 1.98478 A40 2.14638 0.00000 0.00000 0.00000 0.00001 2.14639 A41 2.15193 0.00000 0.00000 -0.00001 -0.00001 2.15193 A42 1.92595 0.00000 0.00000 0.00002 0.00002 1.92597 A43 2.10974 0.00000 0.00000 0.00000 -0.00001 2.10973 A44 2.24728 0.00000 0.00000 -0.00002 -0.00002 2.24727 A45 1.99295 0.00000 0.00000 -0.00002 -0.00002 1.99293 A46 2.08175 0.00000 0.00000 0.00001 0.00001 2.08176 A47 2.20843 0.00000 0.00000 0.00001 0.00001 2.20845 A48 2.11337 0.00000 0.00000 0.00001 0.00001 2.11337 A49 2.09042 0.00000 0.00001 0.00000 0.00000 2.09043 A50 2.07939 0.00000 0.00000 -0.00001 -0.00001 2.07938 A51 2.10630 0.00000 0.00000 0.00001 0.00001 2.10631 A52 2.10029 0.00000 0.00000 0.00000 -0.00001 2.10028 A53 2.07645 0.00000 0.00000 0.00000 0.00000 2.07645 A54 2.08794 0.00000 0.00000 0.00000 0.00000 2.08794 A55 2.09921 0.00000 0.00000 0.00000 0.00000 2.09921 A56 2.09599 0.00000 0.00000 0.00000 0.00000 2.09599 A57 2.09185 0.00000 0.00000 0.00001 0.00001 2.09185 A58 2.09285 0.00000 0.00000 0.00000 0.00000 2.09285 A59 2.09847 0.00000 0.00000 0.00000 -0.00001 2.09847 A60 2.08788 0.00000 0.00000 0.00000 0.00000 2.08788 A61 2.09572 0.00000 0.00000 0.00000 0.00000 2.09571 A62 2.09958 0.00000 0.00000 0.00000 0.00000 2.09958 A63 2.10633 0.00000 0.00000 0.00000 0.00001 2.10634 A64 2.08526 0.00000 0.00000 -0.00001 -0.00001 2.08525 A65 2.09157 0.00000 0.00000 0.00001 0.00001 2.09158 A66 2.09924 0.00000 0.00000 -0.00001 -0.00001 2.09923 A67 2.13976 0.00000 0.00000 0.00001 0.00001 2.13977 A68 2.04377 0.00000 0.00000 0.00000 0.00000 2.04377 A69 2.09303 0.00000 0.00000 0.00000 0.00000 2.09303 A70 2.08884 0.00000 0.00000 0.00001 0.00000 2.08884 A71 2.10130 0.00000 0.00000 -0.00001 0.00000 2.10130 A72 2.06891 0.00000 0.00000 -0.00001 -0.00001 2.06890 A73 2.07603 0.00000 0.00000 0.00000 0.00000 2.07604 A74 2.13824 0.00000 0.00000 0.00000 0.00000 2.13825 A75 2.06201 0.00000 0.00000 0.00000 0.00000 2.06201 A76 2.10255 0.00000 0.00000 0.00000 0.00000 2.10255 A77 2.11863 0.00000 0.00000 0.00000 0.00000 2.11863 A78 2.08163 0.00000 0.00000 0.00000 0.00000 2.08163 A79 2.11828 0.00000 0.00000 0.00000 0.00000 2.11828 A80 2.08327 0.00000 0.00000 0.00000 0.00000 2.08327 A81 2.08377 0.00000 0.00000 0.00001 0.00001 2.08378 A82 2.05169 0.00000 0.00000 -0.00001 0.00000 2.05169 A83 2.14768 0.00000 0.00000 0.00000 0.00000 2.14768 A84 3.14149 0.00000 0.00001 0.00012 0.00013 3.14162 A85 3.14190 0.00000 0.00000 -0.00011 -0.00011 3.14179 D1 0.00025 0.00000 0.00001 -0.00001 0.00000 0.00025 D2 3.12763 0.00000 -0.00001 -0.00003 -0.00005 3.12758 D3 0.00808 0.00000 -0.00001 -0.00001 -0.00002 0.00805 D4 -3.11309 0.00000 0.00000 -0.00001 -0.00001 -3.11310 D5 1.26435 0.00000 0.00000 0.00004 0.00004 1.26439 D6 -0.84911 0.00000 0.00002 0.00004 0.00005 -0.84906 D7 -2.95014 0.00000 0.00001 0.00005 0.00006 -2.95008 D8 0.00507 0.00000 0.00000 0.00006 0.00007 0.00514 D9 3.08665 0.00000 0.00003 0.00001 0.00004 3.08669 D10 -0.00608 0.00000 0.00000 -0.00006 -0.00006 -0.00614 D11 -3.14016 0.00000 0.00000 0.00000 0.00000 -3.14016 D12 -3.08130 0.00000 -0.00003 0.00000 -0.00003 -3.08132 D13 0.06781 0.00000 -0.00003 0.00006 0.00004 0.06785 D14 -1.58267 0.00000 0.00001 0.00007 0.00008 -1.58259 D15 2.55889 0.00000 0.00001 0.00009 0.00010 2.55899 D16 0.51519 0.00000 0.00001 0.00011 0.00012 0.51530 D17 1.48591 0.00000 0.00004 0.00000 0.00004 1.48595 D18 -0.65572 0.00000 0.00004 0.00002 0.00007 -0.65565 D19 -2.69942 0.00000 0.00004 0.00004 0.00008 -2.69934 D20 -0.00261 0.00000 -0.00001 -0.00005 -0.00006 -0.00267 D21 3.13200 0.00000 0.00000 -0.00002 -0.00002 3.13199 D22 -0.00086 0.00000 0.00001 0.00002 0.00002 -0.00084 D23 -3.13535 0.00000 0.00000 -0.00002 -0.00002 -3.13536 D24 0.00412 0.00000 0.00000 0.00003 0.00002 0.00415 D25 3.13785 0.00000 -0.00001 -0.00004 -0.00004 3.13781 D26 -0.00852 0.00000 -0.00001 0.00002 0.00002 -0.00850 D27 -3.13585 0.00000 0.00002 0.00005 0.00007 -3.13578 D28 0.01516 0.00000 0.00000 -0.00003 -0.00004 0.01512 D29 -3.13632 0.00000 0.00002 -0.00003 -0.00001 -3.13633 D30 0.95261 0.00000 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0.00000 -0.02878 D49 -3.13848 0.00000 -0.00003 0.00003 0.00000 -3.13849 D50 2.04346 0.00000 -0.00003 0.00003 -0.00001 2.04345 D51 -1.06625 0.00000 -0.00002 0.00002 -0.00001 -1.06625 D52 -2.13101 0.00000 -0.00005 0.00004 -0.00001 -2.13102 D53 1.04246 0.00000 -0.00004 0.00003 -0.00001 1.04245 D54 1.00705 0.00000 -0.00001 0.00001 0.00000 1.00705 D55 3.10352 0.00000 -0.00001 0.00002 0.00001 3.10353 D56 -1.08915 0.00000 -0.00001 0.00000 -0.00001 -1.08916 D57 -1.13154 0.00000 -0.00001 0.00002 0.00001 -1.13153 D58 0.96493 0.00000 -0.00001 0.00003 0.00003 0.96495 D59 3.05544 0.00000 -0.00001 0.00001 0.00000 3.05544 D60 3.08502 0.00000 -0.00001 0.00002 0.00001 3.08503 D61 -1.10170 0.00000 -0.00001 0.00003 0.00002 -1.10168 D62 0.98882 0.00000 -0.00001 0.00001 0.00000 0.98882 D63 2.36967 0.00000 0.00002 -0.00013 -0.00011 2.36957 D64 -0.78748 0.00000 -0.00001 -0.00016 -0.00016 -0.78765 D65 -1.76458 0.00000 0.00003 -0.00012 -0.00009 -1.76468 D66 1.36145 0.00000 0.00000 -0.00015 -0.00015 1.36130 D67 0.30963 0.00000 0.00003 -0.00012 -0.00009 0.30955 D68 -2.84753 0.00000 0.00001 -0.00015 -0.00014 -2.84767 D69 -0.01467 0.00000 0.00001 0.00003 0.00004 -0.01463 D70 3.13765 0.00000 -0.00001 0.00002 0.00001 3.13767 D71 3.10445 0.00000 0.00000 0.00002 0.00002 3.10447 D72 -0.02642 0.00000 -0.00002 0.00002 -0.00001 -0.02642 D73 2.83195 0.00000 0.00003 -0.00015 -0.00012 2.83182 D74 -0.30744 0.00000 0.00003 -0.00016 -0.00013 -0.30756 D75 -0.32087 0.00000 0.00005 -0.00015 -0.00010 -0.32096 D76 2.82294 0.00000 0.00005 -0.00015 -0.00010 2.82283 D77 3.13257 0.00000 0.00002 0.00001 0.00002 3.13259 D78 -0.02757 0.00000 0.00002 -0.00001 0.00001 -0.02756 D79 -0.01122 0.00000 0.00002 0.00001 0.00003 -0.01119 D80 3.11182 0.00000 0.00002 -0.00001 0.00002 3.11184 D81 -3.13621 0.00000 -0.00001 0.00001 -0.00001 -3.13622 D82 -0.00112 0.00000 -0.00002 0.00001 -0.00002 -0.00114 D83 0.00755 0.00000 -0.00001 0.00000 -0.00001 0.00754 D84 -3.14055 0.00000 -0.00002 0.00000 -0.00002 -3.14057 D85 0.00728 0.00000 -0.00001 -0.00001 -0.00002 0.00726 D86 3.13920 0.00000 0.00001 -0.00003 -0.00002 3.13918 D87 -3.11601 0.00000 -0.00002 0.00001 -0.00001 -3.11602 D88 0.01590 0.00000 0.00000 -0.00001 -0.00001 0.01589 D89 3.13796 0.00000 0.00001 -0.00003 -0.00001 3.13795 D90 0.00041 0.00000 0.00000 0.00000 0.00000 0.00040 D91 0.00603 0.00000 0.00000 -0.00001 -0.00001 0.00602 D92 -3.13153 0.00000 -0.00002 0.00002 0.00000 -3.13153 D93 -3.14157 0.00000 -0.00001 0.00004 0.00003 -3.14154 D94 0.00318 0.00000 0.00000 0.00003 0.00002 0.00320 D95 -0.00402 0.00000 0.00000 0.00001 0.00002 -0.00400 D96 3.14073 0.00000 0.00001 0.00000 0.00001 3.14074 D97 -0.00002 0.00000 0.00000 -0.00001 -0.00001 -0.00003 D98 -3.13508 0.00000 0.00001 -0.00001 0.00000 -3.13508 D99 3.13841 0.00000 0.00000 0.00000 0.00000 3.13841 D100 0.00335 0.00000 0.00000 0.00000 0.00000 0.00335 D101 -3.10965 0.00000 0.00000 0.00000 0.00000 -3.10965 D102 0.02720 0.00000 0.00000 0.00001 0.00001 0.02721 D103 0.00176 0.00000 -0.00001 0.00001 0.00000 0.00176 D104 3.13861 0.00000 -0.00001 0.00002 0.00001 3.13862 D105 -0.02214 0.00000 0.00000 -0.00001 -0.00002 -0.02216 D106 3.10871 0.00000 0.00000 0.00001 0.00001 3.10872 D107 -3.13280 0.00000 0.00000 -0.00002 -0.00002 -3.13282 D108 -0.00195 0.00000 0.00001 0.00000 0.00001 -0.00194 D109 3.13918 0.00000 -0.00001 0.00000 0.00000 3.13917 D110 -0.00043 0.00000 0.00000 -0.00002 -0.00002 -0.00045 D111 0.00236 0.00000 0.00000 -0.00001 -0.00001 0.00235 D112 -3.13725 0.00000 0.00000 -0.00003 -0.00003 -3.13728 D113 -3.14043 0.00000 0.00001 0.00000 0.00001 -3.14042 D114 0.00062 0.00000 0.00000 -0.00001 -0.00001 0.00061 D115 -0.00084 0.00000 0.00001 0.00002 0.00003 -0.00081 D116 3.14021 0.00000 0.00000 0.00001 0.00001 3.14022 D117 0.00069 0.00000 0.00000 -0.00001 -0.00002 0.00067 D118 3.14116 0.00000 -0.00001 -0.00001 -0.00002 3.14114 D119 -3.14036 0.00000 0.00000 0.00000 0.00000 -3.14035 D120 0.00012 0.00000 0.00000 0.00000 0.00000 0.00012 D121 3.13176 0.00000 0.00000 0.00002 0.00003 3.13179 D122 0.00073 0.00000 -0.00001 0.00000 0.00000 0.00072 D123 -0.00874 0.00000 0.00000 0.00003 0.00003 -0.00871 D124 -3.13977 0.00000 0.00000 0.00001 0.00000 -3.13977 Item Value Threshold Converged? Maximum Force 0.000004 0.000002 NO RMS Force 0.000001 0.000001 YES Maximum Displacement 0.001006 0.000006 NO RMS Displacement 0.000169 0.000004 NO Predicted change in Energy=-5.240875D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992841 7.927857 6.677266 2 9 0 -2.007089 10.812261 2.835551 3 9 0 2.412059 9.469447 -0.000108 4 8 0 1.073045 8.393566 4.471234 5 7 0 1.117186 11.169804 5.084478 6 7 0 2.151676 10.906634 5.914802 7 7 0 2.699583 12.551019 4.462501 8 7 0 -0.511353 7.358218 6.486231 9 7 0 3.789873 4.281714 11.978434 10 6 0 3.071398 11.759471 5.503313 11 6 0 1.464023 12.145431 4.227353 12 6 0 -0.104944 10.396224 5.145274 13 6 0 -0.064472 9.169082 4.193417 14 6 0 -1.365145 8.319430 4.372145 15 6 0 -1.373617 7.104171 3.433591 16 6 0 -1.499335 7.859375 5.800365 17 6 0 -2.209213 7.235815 8.040557 18 6 0 -0.890915 7.007158 7.765344 19 6 0 2.997805 4.744043 11.268390 20 6 0 0.109689 6.428959 8.681402 21 6 0 -0.108283 6.398609 10.064244 22 6 0 0.832918 5.843700 10.916373 23 6 0 2.017470 5.316007 10.389599 24 6 0 2.251130 5.348566 9.010488 25 6 0 1.300476 5.902321 8.167310 26 6 0 0.062450 9.652404 2.751328 27 6 0 1.187992 9.325493 1.997128 28 6 0 1.313259 9.799673 0.701547 29 6 0 0.352908 10.600185 0.105739 30 6 0 -0.775646 10.932487 0.846774 31 6 0 -0.899302 10.457700 2.141227 32 1 0 4.042453 11.816807 5.974451 33 1 0 0.794569 12.524840 3.468863 34 1 0 0.904767 7.946626 5.320436 35 1 0 -2.219776 8.956957 4.135777 36 1 0 -2.757721 7.022250 8.945791 37 1 0 -1.011348 6.825934 10.485887 38 1 0 0.658422 5.825707 11.985942 39 1 0 3.169745 4.939875 8.605361 40 1 0 1.475210 5.923856 7.098141 41 1 0 1.961325 8.705511 2.430158 42 1 0 0.485404 10.953686 -0.909506 43 1 0 -1.558994 11.555717 0.432437 44 1 0 -0.946255 11.045235 4.900573 45 1 0 -0.210434 10.061567 6.177584 46 1 0 -0.494427 6.482291 3.614762 47 1 0 -2.270207 6.502788 3.599996 48 1 0 -1.364883 7.426539 2.390007 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.904107 0.000000 3 F 8.727930 5.419684 0.000000 4 O 4.649182 4.244145 4.789925 0.000000 5 N 5.471702 3.866084 5.515516 2.843504 0.000000 6 N 5.993373 5.175520 6.092574 3.092384 1.352355 7 N 7.660451 5.274752 5.430804 4.464316 2.190568 8 N 2.553187 5.243577 7.421335 2.764503 4.375527 9 N 9.348900 12.642986 13.126172 8.980341 10.105229 10 C 7.268729 5.814223 5.997214 4.048199 2.083764 11 C 6.607090 3.970274 5.092257 3.780057 1.344175 12 C 4.096313 3.020937 5.802515 2.419221 1.447662 13 C 4.035529 2.884024 4.879454 1.404476 2.488613 14 C 2.848913 2.997902 5.891214 2.441329 3.846299 15 C 3.717765 3.809051 5.631710 2.953879 5.045682 16 C 1.733265 4.215147 7.178915 2.944331 4.279908 17 C 1.718009 6.318536 9.539263 4.985345 5.939663 18 C 2.539625 6.326729 8.790605 4.078041 5.342951 19 C 8.191638 11.531912 12.233216 7.951418 9.114159 20 C 3.986094 7.607105 9.482304 4.744812 6.035604 21 C 4.704349 8.679849 10.820044 6.054515 7.004581 22 C 6.078665 9.902116 11.610740 6.935365 7.903113 23 C 6.760650 10.171996 11.196105 6.737236 7.951211 24 C 6.292528 9.279776 9.909510 5.591488 7.112398 25 C 4.975500 7.967129 8.981466 4.463071 6.106049 26 C 5.265155 2.373890 3.622780 2.358824 2.976333 27 C 6.429343 3.622426 2.346916 2.646300 3.596974 28 C 7.599698 4.074803 1.344890 4.030556 4.596280 29 C 7.843490 3.614753 2.351569 4.944221 5.069165 30 C 6.923756 2.342251 3.608207 4.795883 4.647286 31 C 5.599880 1.354618 4.065350 3.685070 3.638137 32 H 8.069278 6.889032 6.622963 4.774476 3.125356 33 H 6.765395 3.344143 4.897495 4.260248 2.133170 34 H 4.127068 4.781780 5.735774 0.974278 3.238776 35 H 2.848832 2.275516 6.230737 3.357471 4.114856 36 H 2.453897 7.229292 10.618122 6.047887 6.864900 37 H 4.432397 8.683889 11.343014 6.555777 7.250867 38 H 6.777375 10.756409 12.649802 7.952148 8.740712 39 H 7.114988 9.724980 9.754240 5.780583 7.444571 40 H 4.914940 7.361561 7.989620 3.627925 5.630541 41 H 6.571639 4.511214 2.587074 2.247742 3.718968 42 H 8.877665 4.500886 2.596530 5.987646 6.031061 43 H 7.363095 2.555088 4.506537 5.765302 5.380739 44 H 4.130762 2.333229 6.146385 3.360543 2.075362 45 H 3.541778 3.867906 6.737355 2.709460 2.045885 46 H 4.208404 4.652306 5.517068 2.616006 5.170120 47 H 3.467363 4.384651 6.609496 3.938455 5.954759 48 H 4.613259 3.474774 4.914409 3.348155 5.237641 6 7 8 9 10 6 N 0.000000 7 N 2.261278 0.000000 8 N 4.473199 6.432012 0.000000 9 N 9.129123 11.227616 7.624284 0.000000 10 C 1.320054 1.359442 5.759624 9.917673 0.000000 11 C 2.203398 1.321516 5.649960 11.283920 2.088227 12 C 2.438242 3.602040 3.345566 9.962374 3.475023 13 C 3.300540 4.376060 2.955661 9.967388 4.273128 14 C 4.630490 5.868264 2.474318 10.036582 5.726808 15 C 5.748288 6.878791 3.182240 10.375077 6.761193 16 C 4.756969 6.436793 1.302950 8.885039 6.015861 17 C 6.083674 8.071564 2.305133 7.760323 7.401751 18 C 5.280888 7.384770 1.379652 6.862066 6.587957 19 C 8.206971 10.361367 6.482063 1.159863 9.080626 20 C 5.645649 7.873137 2.463329 5.387470 6.876505 21 C 6.530511 8.781559 3.726324 4.831251 7.723426 22 C 7.237965 9.493420 4.871036 3.508754 8.325164 23 C 7.162188 9.377695 5.079552 2.595298 8.155047 24 C 6.362805 8.529984 4.247575 3.509217 7.353423 25 C 5.553511 7.738753 2.868517 4.831989 6.673774 26 C 3.993184 4.276044 4.420638 11.308291 4.589871 27 C 4.333227 4.332088 5.187484 11.481984 4.665276 28 C 5.395028 4.861746 6.538538 12.796471 5.476205 29 C 6.088899 5.319212 7.208882 13.881523 6.153694 30 C 5.852758 5.269758 6.681970 13.747385 6.096475 31 C 4.873384 4.766789 5.351295 12.526045 5.363273 32 H 2.099289 2.151362 6.393597 9.637906 1.080836 33 H 3.231554 2.148740 6.124044 12.220219 3.147813 34 H 3.266450 5.015760 1.926317 8.129228 4.389251 35 H 5.106443 6.101157 3.316521 10.930738 6.141723 36 H 6.955394 8.969356 3.347907 7.718707 8.262599 37 H 6.895770 9.101032 4.065780 5.634933 8.113855 38 H 8.056325 10.295549 5.827846 3.491411 9.113534 39 H 6.624031 8.678355 4.887697 3.492185 7.492614 40 H 5.165847 7.236364 2.525522 5.645490 6.256652 41 H 4.126005 4.411731 4.937718 10.680970 4.472496 42 H 7.024944 6.025987 8.283588 14.884008 6.961386 43 H 6.651819 5.947060 7.440764 14.657132 6.869922 44 H 3.262674 3.968807 4.037022 10.875304 4.124920 45 H 2.522450 4.196079 2.737501 9.113671 3.756053 46 H 5.645073 6.910125 3.002144 9.651361 6.643069 47 H 6.656217 7.875521 3.486499 10.576197 7.732275 48 H 6.074654 6.861153 4.184762 11.331344 6.938845 11 12 13 14 15 11 C 0.000000 12 C 2.522689 0.000000 13 C 3.346058 1.553560 0.000000 14 C 4.760613 2.549295 1.563842 0.000000 15 C 5.839226 3.921353 2.560284 1.535517 0.000000 16 C 5.442989 2.968008 2.521199 1.506476 2.487521 17 C 7.220631 4.774808 4.810189 3.917131 4.683982 18 C 6.668205 4.355259 4.256241 3.668889 4.359644 19 C 10.330016 8.891949 8.888968 8.909373 9.277047 20 C 7.372300 5.318783 5.261237 4.931400 5.495055 21 C 8.340708 6.338549 6.491845 6.137528 6.787080 22 C 9.211573 7.410171 7.553914 7.334006 7.902507 23 C 9.215237 7.603696 7.587710 7.528106 7.942484 24 C 8.348370 6.780105 6.569820 6.589212 6.879152 25 C 7.384201 5.594915 5.322278 5.229841 5.568062 26 C 3.218422 2.512423 1.526214 2.538088 3.003542 27 C 3.605849 3.567769 2.533143 3.629239 3.682328 28 C 4.237525 4.702541 3.806434 4.778939 4.684987 29 C 4.539831 5.064400 4.351020 5.133787 5.126168 30 C 4.232690 4.383437 3.849076 4.427619 4.658884 31 C 3.575705 3.107907 2.562998 3.125092 3.625098 32 H 3.131876 4.461670 5.200900 6.636350 7.615690 33 H 1.080476 2.854905 3.538932 4.813081 5.838315 34 H 4.374649 2.655321 1.924577 2.488120 3.075866 35 H 4.872897 2.750107 2.166484 1.092110 2.154499 36 H 8.144554 5.732788 5.869203 4.953805 5.683908 37 H 8.578680 6.487733 6.781010 6.303455 7.067074 38 H 10.039104 8.262391 8.510240 8.263377 8.882926 39 H 8.602120 7.243448 6.914593 7.064470 7.216198 40 H 6.851973 5.129586 4.619473 4.608410 4.789351 41 H 3.912834 3.807865 2.725405 3.871146 3.833146 42 H 5.363326 6.108980 5.433874 6.185440 6.094031 43 H 4.887513 5.066509 4.698360 5.102198 5.371922 44 H 2.733696 1.090365 2.190333 2.807973 4.226897 45 H 3.309032 1.090315 2.180540 2.761885 4.198653 46 H 6.023450 4.220550 2.781825 2.169530 1.092031 47 H 6.795400 4.715410 3.510917 2.171529 1.092349 48 H 5.800560 4.242402 2.824856 2.173966 1.092275 16 17 18 19 20 16 C 0.000000 17 C 2.431299 0.000000 18 C 2.226565 1.365993 0.000000 19 C 7.734912 6.613688 5.702207 0.000000 20 C 3.596585 2.537519 1.474681 4.227607 0.000000 21 C 4.716941 3.034820 2.503555 3.719589 1.400245 22 C 5.972930 4.411673 3.775476 2.453549 2.420885 23 C 6.316463 5.202740 4.266780 1.435435 2.792172 24 C 5.538506 4.939346 3.764806 2.453791 2.421016 25 C 4.155892 3.756619 2.486853 3.720111 1.399861 26 C 3.866619 6.243099 5.748615 10.259076 6.749711 27 C 4.882196 7.240911 6.555062 10.498638 7.364249 28 C 6.137865 8.534766 7.909093 11.834494 8.745763 29 C 6.585712 8.991373 8.551402 12.880010 9.539406 30 C 5.874164 8.214074 7.955382 12.694323 9.080031 31 C 4.527761 6.848248 6.598257 11.451569 7.747432 32 H 6.811974 8.021073 7.118858 8.896127 7.198828 33 H 5.697758 7.608999 7.193428 11.235108 8.049806 34 H 2.453090 4.195376 3.175633 7.072164 3.772473 35 H 2.120041 4.267288 4.329127 9.790095 5.699113 36 H 3.489702 1.079778 2.208766 6.611412 2.940057 37 H 4.822888 2.753638 2.729231 4.584746 2.161129 38 H 6.859526 5.077185 4.648626 2.675367 3.403676 39 H 6.179951 5.875673 4.633384 2.675750 3.403983 40 H 3.778674 4.022979 2.686494 4.593608 2.150928 41 H 4.904121 7.143526 6.283620 9.740732 6.905743 42 H 7.650902 10.059182 9.629244 13.898668 10.611306 43 H 6.517756 8.773130 8.654896 13.586066 9.854621 44 H 3.356370 5.095708 4.951367 9.788244 6.059677 45 H 2.579381 3.930733 3.509053 8.030265 4.423508 46 H 2.771834 4.805824 4.202382 8.590414 5.102807 47 H 2.697442 4.501069 4.416668 9.468336 5.611598 48 H 3.440344 5.716466 5.412464 10.249611 6.538439 21 22 23 24 25 21 C 0.000000 22 C 1.385607 0.000000 23 C 2.407636 1.399684 0.000000 24 C 2.789234 2.426702 1.399144 0.000000 25 C 2.414387 2.789157 2.407573 1.386123 0.000000 26 C 8.005940 9.042555 8.998312 7.905088 6.702887 27 C 8.679018 9.581331 9.337964 8.132247 7.057047 28 C 10.062213 10.964631 10.698482 9.472616 8.421825 29 C 10.818400 11.820507 11.681228 10.510819 9.378526 30 C 10.293842 11.396493 11.419801 10.343490 9.121574 31 C 8.937345 10.064431 10.147916 9.122238 7.867921 32 H 7.956877 8.390573 8.115078 7.366444 6.878097 33 H 9.046817 10.005223 10.067737 9.183141 8.135668 34 H 5.091792 5.978459 5.818477 4.709469 3.527104 35 H 6.793399 8.061501 8.385765 7.534739 6.162486 36 H 2.942683 4.262025 5.272409 5.281477 4.281266 37 H 1.084397 2.133405 3.385689 3.873395 3.401969 38 H 2.146853 1.083859 2.157572 3.408476 3.872990 39 H 3.873205 3.408584 2.157016 1.083979 2.147640 40 H 3.395675 3.872708 3.390755 2.142448 1.083568 41 H 8.239196 9.026578 8.651276 7.392821 6.419463 42 H 11.896402 12.887363 12.720079 11.530023 10.419656 43 H 11.021435 12.176259 12.282920 11.252943 9.998286 44 H 6.996916 8.149311 8.469777 7.717947 6.493761 45 H 5.341706 6.429238 6.724951 6.024701 4.851926 46 H 6.461574 7.448703 7.319034 6.159325 4.927854 47 H 6.816984 7.974531 8.117347 7.144798 5.828439 48 H 7.844081 8.946208 8.938016 7.824596 6.542524 26 27 28 29 30 26 C 0.000000 27 C 1.393748 0.000000 28 C 2.405788 1.385304 0.000000 29 C 2.825208 2.428900 1.384948 0.000000 30 C 2.443020 2.785968 2.380732 1.390393 0.000000 31 C 1.394881 2.378961 2.720498 2.394065 1.384313 32 H 5.559999 5.493059 6.270634 7.038090 7.091486 33 H 3.049876 3.543530 3.918369 3.899996 3.446232 34 H 3.196794 3.609137 4.993474 5.876988 5.634963 35 H 2.758423 4.040114 4.998644 5.055700 4.099484 36 H 7.296742 8.316099 9.604922 10.031159 9.209378 37 H 8.304539 9.118329 10.487146 11.128955 10.480068 38 H 10.013835 10.597423 11.981603 12.807350 12.337618 39 H 8.132214 8.174946 9.462265 10.593265 10.567553 40 H 5.898537 6.137912 7.480949 8.486536 8.320596 41 H 2.146039 1.081637 2.145991 3.402899 3.867498 42 H 3.908188 3.404873 2.147692 1.083162 2.162225 43 H 3.410123 3.868861 3.377269 2.162207 1.083385 44 H 2.752583 3.992807 4.928351 4.987617 4.058953 45 H 3.461374 4.469185 5.690097 6.121664 5.430976 46 H 3.332453 3.678461 4.770699 5.476154 5.248341 47 H 4.010188 4.742994 5.666718 5.989927 5.425512 48 H 2.668766 3.205863 3.956654 4.270915 3.875621 31 32 33 34 35 31 C 0.000000 32 H 6.400135 0.000000 33 H 2.984105 4.162696 0.000000 34 H 4.434809 5.025048 4.939687 0.000000 35 H 2.823846 7.125656 4.718139 3.490982 0.000000 36 H 7.845899 8.835101 8.537798 5.235598 5.212362 37 H 9.101408 8.414438 9.218323 5.622217 6.806280 38 H 10.990918 9.136902 10.836861 6.999140 8.928261 39 H 9.422769 7.414547 9.463443 4.996139 8.072240 40 H 7.124959 6.525357 7.563591 2.752678 5.623897 41 H 3.367022 5.154927 4.126439 3.169531 4.522606 42 H 3.386796 7.796566 4.661997 6.930401 6.062986 43 H 2.135602 7.884053 3.962113 6.556538 4.572189 44 H 2.821593 5.160983 2.696199 3.633723 2.562747 45 H 4.113835 4.605342 3.796697 2.539951 3.070276 46 H 4.259003 7.389755 6.180226 2.647895 3.061414 47 H 4.432687 8.586414 6.758339 3.889093 2.512479 48 H 3.076783 7.833389 5.640907 3.742889 2.474012 36 37 38 39 40 36 H 0.000000 37 H 2.336718 0.000000 38 H 4.726973 2.457388 0.000000 39 H 6.291823 4.957332 4.303461 0.000000 40 H 4.747419 4.298086 4.956549 2.472121 0.000000 41 H 8.219260 8.790015 10.064981 7.333036 5.455637 42 H 11.095086 12.212026 13.878714 11.571702 9.507960 43 H 9.719386 11.123965 13.085619 11.529398 9.238823 44 H 5.985784 7.000176 8.945442 8.242714 6.076291 45 H 4.836227 5.447225 7.241164 6.599352 4.561740 46 H 5.816694 6.899106 8.475661 6.380539 4.040452 47 H 5.393054 7.007470 8.908389 7.555756 5.157550 48 H 6.714295 8.125822 9.936720 8.085603 5.700062 41 42 43 44 45 41 H 0.000000 42 H 4.287889 0.000000 43 H 4.950476 2.518494 0.000000 44 H 4.475631 5.984567 4.538753 0.000000 45 H 4.538571 7.176831 6.087513 1.771946 0.000000 46 H 3.518055 6.436027 6.082774 4.762133 4.411341 47 H 4.911861 6.909377 6.005942 4.906951 4.852992 48 H 3.563853 5.172148 4.573824 4.424155 4.756245 46 47 48 46 H 0.000000 47 H 1.775960 0.000000 48 H 1.774633 1.771158 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2319094 0.0729718 0.0655472 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.4674348273 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4249791358 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-13308.chk" B after Tr= -0.000051 0.000073 -0.000075 Rot= 1.000000 -0.000002 -0.000001 0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 5.77D-15 for 3661. Iteration 1 A*A^-1 deviation from orthogonality is 3.44D-15 for 2953 902. Iteration 1 A^-1*A deviation from unit magnitude is 5.55D-15 for 3661. Iteration 1 A^-1*A deviation from orthogonality is 2.60D-15 for 3634 726. Error on total polarization charges = 0.01037 SCF Done: E(RwB97XD) = -1794.99735037 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 0.000002790 0.000001934 0.000001354 2 9 0.000001122 0.000002163 0.000003092 3 9 -0.000005037 0.000001004 0.000000895 4 8 -0.000003478 -0.000005156 0.000005224 5 7 -0.000002340 -0.000010276 -0.000007073 6 7 0.000000566 0.000009234 0.000001084 7 7 -0.000003358 -0.000009729 0.000005056 8 7 0.000003228 -0.000003883 0.000000377 9 7 -0.000011263 -0.000001462 -0.000004749 10 6 0.000013686 -0.000004689 -0.000000602 11 6 -0.000001433 0.000007389 -0.000000622 12 6 -0.000000511 0.000000565 -0.000002625 13 6 0.000002788 -0.000002663 0.000005694 14 6 0.000004002 0.000003032 0.000005636 15 6 -0.000003299 0.000003800 -0.000000447 16 6 -0.000001474 -0.000002884 0.000001620 17 6 -0.000000280 -0.000001581 0.000007145 18 6 -0.000001497 0.000006112 -0.000003221 19 6 0.000016396 -0.000003905 -0.000000899 20 6 0.000000205 -0.000000824 -0.000002059 21 6 0.000001213 -0.000000022 0.000004130 22 6 -0.000004067 0.000001638 -0.000004671 23 6 -0.000003413 -0.000002404 -0.000000027 24 6 -0.000003181 0.000000766 -0.000002333 25 6 0.000000735 -0.000002130 -0.000000790 26 6 0.000002279 0.000001684 0.000001030 27 6 0.000001315 -0.000000937 0.000000636 28 6 0.000002277 -0.000002750 -0.000005005 29 6 0.000000878 0.000003185 -0.000000565 30 6 -0.000000560 -0.000000143 0.000003512 31 6 -0.000001014 0.000001961 -0.000001859 32 1 0.000003057 -0.000002071 -0.000000549 33 1 0.000001012 -0.000000592 -0.000000884 34 1 -0.000002669 0.000005818 -0.000008790 35 1 -0.000000984 0.000003141 -0.000000400 36 1 -0.000000521 0.000000914 0.000001547 37 1 -0.000000341 0.000000460 0.000000717 38 1 -0.000000194 -0.000001702 0.000001210 39 1 0.000000460 -0.000003034 -0.000002797 40 1 -0.000000054 -0.000000987 -0.000001636 41 1 -0.000002484 0.000001006 -0.000000695 42 1 -0.000000910 0.000000392 0.000000604 43 1 -0.000000582 0.000001699 0.000000662 44 1 -0.000000632 0.000002639 0.000001414 45 1 0.000002234 -0.000001688 -0.000000355 46 1 -0.000001189 0.000002097 0.000001456 47 1 -0.000001914 0.000002030 0.000001070 48 1 -0.000001565 0.000000851 -0.000001509 ------------------------------------------------------------------- Cartesian Forces: Max 0.000016396 RMS 0.000003630 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000010225 RMS 0.000002245 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 43 42 45 44 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 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= 3.51D-09 DEPred=-5.24D-10 R=-6.69D+00 Trust test=-6.69D+00 RLast= 5.70D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 ITU= -1 -1 0 -1 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 -1 0 0 -1 ITU= -1 -1 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 1 -1 ITU= 0 0 0 0 0 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 0 ITU= -1 0 0 0 -1 0 0 0 -1 0 0 0 0 0 0 -1 0 1 -1 1 Eigenvalues --- 0.00006 0.00212 0.00317 0.00414 0.00535 Eigenvalues --- 0.00813 0.00864 0.00925 0.01434 0.01576 Eigenvalues --- 0.01715 0.01870 0.01963 0.01977 0.02082 Eigenvalues --- 0.02130 0.02142 0.02154 0.02178 0.02190 Eigenvalues --- 0.02228 0.02244 0.02264 0.02272 0.02334 Eigenvalues --- 0.02375 0.02418 0.02530 0.02698 0.02791 Eigenvalues --- 0.02807 0.03399 0.03649 0.04426 0.04764 Eigenvalues --- 0.04909 0.05028 0.05326 0.05482 0.05664 Eigenvalues --- 0.05694 0.06036 0.06134 0.06626 0.06831 Eigenvalues --- 0.07559 0.08331 0.08466 0.09290 0.11654 Eigenvalues --- 0.12804 0.13988 0.14378 0.14981 0.15138 Eigenvalues --- 0.15423 0.15678 0.15798 0.15882 0.15977 Eigenvalues --- 0.15988 0.16001 0.16096 0.16505 0.18484 Eigenvalues --- 0.18950 0.19805 0.19956 0.21539 0.21759 Eigenvalues --- 0.21885 0.22094 0.22277 0.22487 0.22947 Eigenvalues --- 0.23118 0.23468 0.24063 0.24595 0.24770 Eigenvalues --- 0.24972 0.25323 0.25658 0.26888 0.28219 Eigenvalues --- 0.29038 0.30172 0.30521 0.31035 0.31323 Eigenvalues --- 0.32319 0.33446 0.33538 0.34374 0.34487 Eigenvalues --- 0.34620 0.34740 0.34952 0.35388 0.35509 Eigenvalues --- 0.35541 0.35575 0.35593 0.35692 0.35754 Eigenvalues --- 0.35956 0.36138 0.36327 0.37071 0.37291 Eigenvalues --- 0.38072 0.39049 0.40071 0.41287 0.41589 Eigenvalues --- 0.42801 0.43135 0.43828 0.44497 0.45583 Eigenvalues --- 0.45856 0.46757 0.46849 0.47451 0.48415 Eigenvalues --- 0.48465 0.49164 0.49797 0.50064 0.52102 Eigenvalues --- 0.52466 0.52849 0.53985 0.55610 0.59308 Eigenvalues --- 0.63030 0.66032 1.28969 Eigenvalue 1 is 5.88D-05 Eigenvector: D75 D76 D73 D74 D65 1 0.38720 0.38385 0.35565 0.35229 -0.21761 D63 D67 D66 D64 D68 1 -0.20482 -0.20243 -0.18796 -0.17516 -0.17277 En-DIIS/RFO-DIIS IScMMF= 0 using points: 106 105 104 103 102 RFO step: Lambda=-2.43828323D-09. DidBck=T Rises=F RFO-DIIS coefs: 0.03022 0.15751 0.71549 0.09361 0.00317 Iteration 1 RMS(Cart)= 0.00016246 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27540 0.00000 0.00000 0.00000 0.00000 3.27539 R2 3.24657 0.00000 0.00000 0.00000 0.00000 3.24657 R3 2.55986 0.00000 0.00000 0.00000 0.00000 2.55986 R4 2.54147 0.00000 -0.00001 0.00000 -0.00001 2.54146 R5 2.65407 -0.00001 -0.00001 0.00000 -0.00001 2.65406 R6 1.84112 -0.00001 -0.00002 0.00000 -0.00002 1.84110 R7 2.55558 0.00000 0.00000 0.00000 0.00000 2.55558 R8 2.54012 0.00000 0.00001 0.00000 0.00001 2.54013 R9 2.73568 0.00000 -0.00001 0.00000 0.00000 2.73568 R10 2.49454 0.00000 0.00000 0.00000 0.00000 2.49454 R11 2.56897 0.00000 -0.00001 0.00000 -0.00001 2.56897 R12 2.49730 0.00000 0.00000 0.00000 0.00000 2.49730 R13 2.46222 0.00000 0.00000 0.00000 0.00000 2.46222 R14 2.60716 0.00000 -0.00001 0.00000 -0.00001 2.60716 R15 2.19182 -0.00001 -0.00001 0.00000 -0.00001 2.19182 R16 2.04248 0.00000 0.00000 0.00000 0.00000 2.04249 R17 2.04180 0.00000 0.00000 0.00000 0.00000 2.04181 R18 2.93580 -0.00001 -0.00001 0.00000 -0.00001 2.93579 R19 2.06049 0.00000 0.00001 0.00000 0.00001 2.06050 R20 2.06040 0.00000 0.00000 0.00000 0.00000 2.06040 R21 2.95523 0.00000 -0.00001 0.00000 -0.00001 2.95522 R22 2.88413 0.00000 0.00001 0.00000 0.00001 2.88413 R23 2.90171 0.00000 0.00000 0.00000 0.00000 2.90171 R24 2.84683 0.00000 0.00001 0.00000 0.00001 2.84683 R25 2.06379 0.00000 0.00000 0.00000 0.00000 2.06379 R26 2.06364 0.00000 0.00000 0.00000 0.00000 2.06364 R27 2.06424 0.00000 0.00000 0.00000 0.00000 2.06424 R28 2.06410 0.00000 0.00000 0.00000 0.00000 2.06410 R29 2.58135 0.00000 0.00000 0.00000 0.00000 2.58135 R30 2.04048 0.00000 0.00000 0.00000 0.00000 2.04049 R31 2.78674 -0.00001 -0.00001 0.00000 -0.00001 2.78674 R32 2.71258 0.00000 0.00000 0.00000 0.00000 2.71258 R33 2.64608 0.00000 0.00001 0.00000 0.00001 2.64609 R34 2.64535 0.00000 0.00000 0.00000 0.00000 2.64535 R35 2.61842 0.00000 -0.00001 0.00000 -0.00001 2.61841 R36 2.04921 0.00000 0.00000 0.00000 0.00000 2.04922 R37 2.64502 0.00000 0.00001 0.00000 0.00001 2.64503 R38 2.04820 0.00000 0.00001 0.00000 0.00001 2.04820 R39 2.64400 0.00000 0.00000 0.00000 0.00000 2.64400 R40 2.61939 0.00000 -0.00001 0.00000 0.00000 2.61939 R41 2.04842 0.00000 0.00001 0.00000 0.00001 2.04843 R42 2.04765 0.00000 0.00000 0.00000 0.00000 2.04765 R43 2.63380 0.00000 0.00000 0.00000 0.00000 2.63380 R44 2.63594 0.00000 0.00000 0.00000 0.00000 2.63595 R45 2.61785 0.00000 0.00001 0.00000 0.00001 2.61785 R46 2.04400 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61717 0.00000 0.00000 0.00000 0.00000 2.61717 R48 2.62746 0.00000 0.00000 0.00000 0.00000 2.62747 R49 2.04688 0.00000 0.00000 0.00000 0.00000 2.04688 R50 2.61597 0.00000 -0.00001 0.00000 -0.00001 2.61597 R51 2.04730 0.00000 0.00000 0.00000 0.00000 2.04730 A1 1.56332 0.00000 0.00001 0.00000 0.00001 1.56333 A2 1.86067 -0.00001 -0.00003 0.00000 -0.00003 1.86063 A3 1.91280 0.00000 -0.00001 0.00000 -0.00001 1.91280 A4 2.11298 0.00000 0.00000 0.00000 0.00000 2.11298 A5 2.25552 0.00000 0.00001 0.00000 0.00001 2.25553 A6 1.78836 0.00001 0.00002 0.00000 0.00002 1.78837 A7 1.78569 0.00001 0.00002 0.00000 0.00002 1.78572 A8 1.95767 0.00000 -0.00001 0.00000 -0.00001 1.95767 A9 2.00896 -0.00001 -0.00002 0.00000 -0.00002 2.00894 A10 2.12275 0.00000 0.00001 0.00000 0.00001 2.12277 A11 2.15145 0.00000 0.00001 0.00000 0.00001 2.15146 A12 1.92895 0.00000 -0.00001 0.00000 -0.00001 1.92894 A13 2.14436 0.00000 0.00001 0.00000 0.00001 2.14437 A14 2.20984 0.00000 0.00001 0.00000 0.00001 2.20985 A15 1.95451 -0.00001 -0.00002 0.00000 -0.00002 1.95449 A16 1.90063 0.00000 0.00001 0.00000 0.00001 1.90065 A17 1.86028 0.00000 0.00000 0.00000 0.00000 1.86028 A18 1.93132 0.00000 0.00002 0.00000 0.00002 1.93134 A19 1.91790 0.00000 -0.00002 0.00000 -0.00002 1.91787 A20 1.89708 0.00000 0.00001 0.00000 0.00001 1.89709 A21 1.91353 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-0.00001 0.00000 -0.00001 0.00071 D123 -0.00871 0.00000 -0.00003 0.00000 -0.00003 -0.00873 D124 -3.13977 0.00000 -0.00001 0.00000 -0.00001 -3.13978 Item Value Threshold Converged? Maximum Force 0.000010 0.000002 NO RMS Force 0.000002 0.000001 NO Maximum Displacement 0.000997 0.000006 NO RMS Displacement 0.000162 0.000004 NO Predicted change in Energy=-4.014014D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992905 7.927685 6.677245 2 9 0 -2.007028 10.812339 2.835646 3 9 0 2.412036 9.469450 -0.000106 4 8 0 1.072980 8.393442 4.471214 5 7 0 1.117247 11.169696 5.084444 6 7 0 2.151744 10.906550 5.914768 7 7 0 2.699672 12.550829 4.462383 8 7 0 -0.511388 7.358185 6.486223 9 7 0 3.789812 4.281901 11.978584 10 6 0 3.071504 11.759313 5.503210 11 6 0 1.464087 12.145297 4.227285 12 6 0 -0.104897 10.396149 5.145308 13 6 0 -0.064491 9.169028 4.193430 14 6 0 -1.365205 8.319448 4.372160 15 6 0 -1.373769 7.104247 3.433530 16 6 0 -1.499390 7.859307 5.800357 17 6 0 -2.209264 7.235654 8.040537 18 6 0 -0.890947 7.007099 7.765326 19 6 0 2.997869 4.744253 11.268423 20 6 0 0.109688 6.428974 8.681390 21 6 0 -0.108378 6.398471 10.064218 22 6 0 0.832846 5.843630 10.916356 23 6 0 2.017525 5.316177 10.389612 24 6 0 2.251281 5.348909 9.010523 25 6 0 1.300595 5.902578 8.167329 26 6 0 0.062451 9.652388 2.751353 27 6 0 1.187978 9.325463 1.997135 28 6 0 1.313257 9.799684 0.701566 29 6 0 0.352938 10.600267 0.105801 30 6 0 -0.775605 10.932577 0.846854 31 6 0 -0.899273 10.457747 2.141287 32 1 0 4.042573 11.816638 5.974321 33 1 0 0.794634 12.524691 3.468784 34 1 0 0.904671 7.946532 5.320415 35 1 0 -2.219805 8.957039 4.135847 36 1 0 -2.757779 7.022034 8.945755 37 1 0 -1.011546 6.825607 10.485836 38 1 0 0.658270 5.825488 11.985912 39 1 0 3.169991 4.940402 8.605419 40 1 0 1.475404 5.924234 7.098173 41 1 0 1.961289 8.705444 2.430147 42 1 0 0.485442 10.953802 -0.909430 43 1 0 -1.558932 11.555849 0.432540 44 1 0 -0.946219 11.045181 4.900690 45 1 0 -0.210309 10.061450 6.177612 46 1 0 -0.494589 6.482336 3.614648 47 1 0 -2.270371 6.502884 3.599941 48 1 0 -1.365056 7.426661 2.389958 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.904189 0.000000 3 F 8.727969 5.419683 0.000000 4 O 4.649186 4.244125 4.789944 0.000000 5 N 5.471838 3.865992 5.515430 2.843519 0.000000 6 N 5.993533 5.175448 6.092516 3.092458 1.352357 7 N 7.660582 5.274623 5.430602 4.464311 2.190560 8 N 2.553184 5.243552 7.421342 2.764461 4.375507 9 N 9.348861 12.642915 13.126231 8.980343 10.105122 10 C 7.268892 5.814133 5.997070 4.048235 2.083778 11 C 6.607218 3.970148 5.092111 3.780063 1.344178 12 C 4.096430 3.020903 5.802500 2.419221 1.447659 13 C 4.035577 2.884008 4.879466 1.404470 2.488591 14 C 2.848913 2.997886 5.891244 2.441317 3.846275 15 C 3.717706 3.808994 5.631728 2.953877 5.045647 16 C 1.733262 4.215164 7.178940 2.944318 4.279953 17 C 1.718012 6.318581 9.539297 4.985345 5.939768 18 C 2.539611 6.326708 8.790609 4.078006 5.342957 19 C 8.191614 11.531799 12.233169 7.951342 9.113981 20 C 3.986078 7.607043 9.482282 4.744750 6.035532 21 C 4.704315 8.679825 10.820074 6.054520 7.004634 22 C 6.078628 9.902062 11.610751 6.935349 7.903105 23 C 6.760625 10.171884 11.196051 6.737148 7.951037 24 C 6.292516 9.279621 9.909396 5.591324 7.112081 25 C 4.975495 7.966993 8.981362 4.462900 6.105762 26 C 5.265210 2.373886 3.622781 2.358821 2.976262 27 C 6.429386 3.622425 2.346918 2.646309 3.596898 28 C 7.599747 4.074808 1.344884 4.030569 4.596191 29 C 7.843548 3.614757 2.351563 4.944225 5.069054 30 C 6.923818 2.342254 3.608204 4.795879 4.647180 31 C 5.599949 1.354619 4.065349 3.685063 3.638049 32 H 8.069450 6.888946 6.622819 4.774525 3.125372 33 H 6.765511 3.343998 4.897314 4.260229 2.133177 34 H 4.127038 4.781728 5.735797 0.974269 3.238774 35 H 2.848853 2.275508 6.230780 3.357461 4.114804 36 H 2.453900 7.229348 10.618157 6.047891 6.865031 37 H 4.432350 8.683918 11.343095 6.555840 7.251063 38 H 6.777334 10.756387 12.649853 7.952174 8.740794 39 H 7.114985 9.724786 9.754067 5.780363 7.444134 40 H 4.914956 7.361389 7.989455 3.627651 5.630121 41 H 6.571667 4.511206 2.587084 2.247753 3.718903 42 H 8.877721 4.500890 2.596523 5.987651 6.030946 43 H 7.363165 2.555096 4.506532 5.765298 5.380638 44 H 4.130841 2.333225 6.146430 3.360555 2.075371 45 H 3.541953 3.867916 6.737310 2.709405 2.045881 46 H 4.208339 4.652230 5.517043 2.615971 5.170074 47 H 3.467263 4.384621 6.609522 3.938441 5.954733 48 H 4.613214 3.474706 4.914450 3.348180 5.237595 6 7 8 9 10 6 N 0.000000 7 N 2.261260 0.000000 8 N 4.473224 6.431982 0.000000 9 N 9.129026 11.227504 7.624295 0.000000 10 C 1.320054 1.359439 5.759632 9.917567 0.000000 11 C 2.203398 1.321514 5.649933 11.283822 2.088243 12 C 2.438239 3.602033 3.345522 9.962252 3.475030 13 C 3.300559 4.376016 2.955634 9.967361 4.273121 14 C 4.630515 5.868215 2.474327 10.036617 5.726808 15 C 5.748330 6.878714 3.182313 10.375266 6.761188 16 C 4.757054 6.436821 1.302951 8.885042 6.015930 17 C 6.083812 8.071674 2.305143 7.760270 7.401894 18 C 5.280933 7.384776 1.379648 6.862052 6.587999 19 C 8.206793 10.361164 6.482049 1.159859 9.080428 20 C 5.645607 7.873064 2.463316 5.387460 6.876460 21 C 6.530610 8.781640 3.726327 4.831206 7.723540 22 C 7.237992 9.493435 4.871028 3.508700 8.325205 23 C 7.162019 9.377502 5.079531 2.595296 8.154864 24 C 6.362467 8.529612 4.247543 3.509269 7.353046 25 C 5.553218 7.738429 2.868482 4.832025 6.673455 26 C 3.993153 4.275923 4.420624 11.308278 4.589799 27 C 4.333190 4.331934 5.187479 11.482003 4.665175 28 C 5.394969 4.861552 6.538540 12.796499 5.476072 29 C 6.088811 5.318991 7.208880 13.881529 6.153536 30 C 5.852675 5.269567 6.681959 13.747361 6.096342 31 C 4.873325 4.766643 5.351281 12.526013 5.363177 32 H 2.099295 2.151366 6.393624 9.637807 1.080837 33 H 3.231558 2.148742 6.124003 12.220121 3.147829 34 H 3.266521 5.015755 1.926262 8.129254 4.389291 35 H 5.106428 6.101083 3.316518 10.930734 6.141692 36 H 6.955556 8.969502 3.347919 7.718635 8.262776 37 H 6.896025 9.101279 4.065796 5.634871 8.114143 38 H 8.056454 10.295679 5.827850 3.491314 9.113693 39 H 6.623546 8.677819 4.887660 3.492283 7.492059 40 H 5.165400 7.235881 2.525479 5.645543 6.256164 41 H 4.125982 4.411595 4.937712 10.681006 4.472405 42 H 7.024847 6.025752 8.283587 14.884019 6.961215 43 H 6.651732 5.946876 7.440754 14.657098 6.869791 44 H 3.262661 3.968831 4.036946 10.875134 4.124939 45 H 2.522415 4.196070 2.737432 9.113476 3.756042 46 H 5.645114 6.910034 3.002222 9.651602 6.643054 47 H 6.656261 7.875454 3.486572 10.576400 7.732277 48 H 6.074686 6.861054 4.184833 11.331546 6.938824 11 12 13 14 15 11 C 0.000000 12 C 2.522696 0.000000 13 C 3.346024 1.553554 0.000000 14 C 4.760567 2.549278 1.563837 0.000000 15 C 5.839148 3.921331 2.560269 1.535517 0.000000 16 C 5.443019 2.968040 2.521213 1.506480 2.487522 17 C 7.220733 4.774875 4.810219 3.917146 4.683997 18 C 6.668208 4.355230 4.256220 3.668890 4.359703 19 C 10.329838 8.891773 8.888881 8.909370 9.277194 20 C 7.372231 5.318684 5.261180 4.931396 5.495150 21 C 8.340770 6.338542 6.491846 6.137531 6.787146 22 C 9.211576 7.410114 7.553887 7.334003 7.902593 23 C 9.215066 7.603520 7.587616 7.528096 7.942615 24 C 8.348049 6.779830 6.569665 6.589194 6.879320 25 C 7.383916 5.594658 5.322126 5.229823 5.568220 26 C 3.218315 2.512411 1.526217 2.538099 3.003517 27 C 3.605727 3.567757 2.533153 3.629263 3.682333 28 C 4.237375 4.702528 3.806446 4.778966 4.684988 29 C 4.539647 5.064376 4.351023 5.133807 5.126154 30 C 4.232519 4.383413 3.849072 4.427624 4.658842 31 C 3.575568 3.107888 2.562996 3.125094 3.625052 32 H 3.131891 4.461678 5.200903 6.636364 7.615708 33 H 1.080477 2.854921 3.538881 4.813009 5.838186 34 H 4.374643 2.655280 1.924543 2.488090 3.075885 35 H 4.872824 2.750070 2.166480 1.092112 2.154499 36 H 8.144687 5.732873 5.869239 4.953818 5.683912 37 H 8.578888 6.487837 6.781070 6.303465 7.067097 38 H 10.039204 8.262398 8.510254 8.263383 8.882997 39 H 8.601667 7.243096 6.914391 7.064449 7.216399 40 H 6.851551 5.129236 4.619253 4.608390 4.789554 41 H 3.912736 3.807848 2.725411 3.871172 3.833174 42 H 5.363138 6.108955 5.433878 6.185459 6.094017 43 H 4.887349 5.066488 4.698357 5.102198 5.371870 44 H 2.733735 1.090368 2.190345 2.807937 4.226856 45 H 3.309047 1.090314 2.180517 2.761886 4.198651 46 H 6.023360 4.220511 2.781778 2.169511 1.092032 47 H 6.795333 4.715395 3.510905 2.171532 1.092348 48 H 5.800461 4.242383 2.824858 2.173981 1.092277 16 17 18 19 20 16 C 0.000000 17 C 2.431310 0.000000 18 C 2.226559 1.365993 0.000000 19 C 7.734898 6.613665 5.702197 0.000000 20 C 3.596572 2.537511 1.474677 4.227602 0.000000 21 C 4.716934 3.034779 2.503547 3.719586 1.400249 22 C 5.972915 4.411632 3.775462 2.453550 2.420879 23 C 6.316443 5.202719 4.266767 1.435438 2.792164 24 C 5.538483 4.939346 3.764799 2.453796 2.421010 25 C 4.155870 3.756631 2.486851 3.720113 1.399861 26 C 3.866641 6.243137 5.748604 10.258994 6.749665 27 C 4.882218 7.240943 6.555057 10.498570 7.364212 28 C 6.137891 8.534804 7.909093 11.834431 8.745733 29 C 6.585738 8.991414 8.551399 12.879934 9.539370 30 C 5.874185 8.214115 7.955371 12.694233 9.079986 31 C 4.527783 6.848292 6.598246 11.451478 7.747384 32 H 6.812054 8.021230 7.118918 8.895929 7.198801 33 H 5.697769 7.609088 7.193418 11.234937 8.049731 34 H 2.453051 4.195354 3.175590 7.072119 3.772417 35 H 2.120049 4.267304 4.329117 9.790063 5.699089 36 H 3.489713 1.079779 2.208777 6.611396 2.940063 37 H 4.822887 2.753572 2.729223 4.584745 2.161136 38 H 6.859519 5.077135 4.648615 2.675367 3.403675 39 H 6.179927 5.875684 4.633381 2.675759 3.403980 40 H 3.778655 4.023015 2.686505 4.593608 2.150935 41 H 4.904138 7.143547 6.283611 9.740670 6.905707 42 H 7.650928 10.059223 9.629242 13.898593 10.611272 43 H 6.517778 8.773177 8.654888 13.585972 9.854576 44 H 3.356365 5.095725 4.951293 9.788031 6.059538 45 H 2.579435 3.930831 3.509012 8.030028 4.423368 46 H 2.771822 4.805839 4.202452 8.590603 5.102928 47 H 2.697430 4.501064 4.416727 9.468514 5.611708 48 H 3.440356 5.716485 5.412521 10.249759 6.538529 21 22 23 24 25 21 C 0.000000 22 C 1.385601 0.000000 23 C 2.407635 1.399689 0.000000 24 C 2.789238 2.426707 1.399143 0.000000 25 C 2.414395 2.789160 2.407571 1.386120 0.000000 26 C 8.005945 9.042534 8.998225 7.904943 6.702751 27 C 8.679035 9.581324 9.337890 8.132109 7.056920 28 C 10.062233 10.964628 10.698414 9.472489 8.421710 29 C 10.818409 11.820491 11.681148 10.510687 9.378410 30 C 10.293838 11.396463 11.419709 10.343349 9.121450 31 C 8.937341 10.064400 10.147823 9.122095 7.867793 32 H 7.957022 8.390643 8.114901 7.366055 6.877779 33 H 9.046864 10.005216 10.067571 9.182839 8.135397 34 H 5.091800 5.978454 5.818416 4.709342 3.526956 35 H 6.793378 8.061470 8.385727 7.534699 6.162451 36 H 2.942637 4.261982 5.272399 5.281498 4.281299 37 H 1.084398 2.133403 3.385691 3.873400 3.401978 38 H 2.146850 1.083862 2.157578 3.408483 3.872997 39 H 3.873211 3.408592 2.157019 1.083981 2.147638 40 H 3.395687 3.872712 3.390752 2.142444 1.083569 41 H 8.239217 9.026578 8.651207 7.392684 6.419333 42 H 11.896412 12.887348 12.720002 11.529895 10.419543 43 H 11.021428 12.176224 12.282827 11.252805 9.998166 44 H 6.996850 8.149199 8.469565 7.717658 6.493494 45 H 5.341677 6.429142 6.724716 6.024355 4.851600 46 H 6.461667 7.448823 7.319206 6.159539 4.928053 47 H 6.817037 7.974616 8.117509 7.145026 5.828653 48 H 7.844149 8.946296 8.938146 7.824757 6.542670 26 27 28 29 30 26 C 0.000000 27 C 1.393748 0.000000 28 C 2.405792 1.385308 0.000000 29 C 2.825208 2.428901 1.384949 0.000000 30 C 2.443018 2.785968 2.380735 1.390395 0.000000 31 C 1.394882 2.378962 2.720502 2.394065 1.384310 32 H 5.559935 5.492967 6.270504 7.037933 7.091355 33 H 3.049741 3.543378 3.918179 3.899764 3.446011 34 H 3.196774 3.609142 4.993483 5.876982 5.634939 35 H 2.758447 4.040150 4.998686 5.055737 4.099505 36 H 7.296785 8.316135 9.604963 10.031206 9.209427 37 H 8.304601 9.118401 10.487220 11.129016 10.480117 38 H 10.013853 10.597456 11.981640 12.807372 12.337624 39 H 8.132018 8.174751 9.462081 10.593081 10.567366 40 H 5.898340 6.137716 7.480774 8.486371 8.320429 41 H 2.146034 1.081634 2.145996 3.402901 3.867496 42 H 3.908187 3.404873 2.147690 1.083161 2.162227 43 H 3.410123 3.868862 3.377271 2.162207 1.083386 44 H 2.752624 3.992851 4.928401 4.987656 4.058987 45 H 3.461355 4.469146 5.690066 6.121638 5.430966 46 H 3.332387 3.678417 4.770655 5.476100 5.248267 47 H 4.010179 4.743007 5.666732 5.989934 5.425495 48 H 2.668753 3.205892 3.956674 4.270908 3.875574 31 32 33 34 35 31 C 0.000000 32 H 6.400046 0.000000 33 H 2.983928 4.162711 0.000000 34 H 4.434780 5.025112 4.939654 0.000000 35 H 2.823862 7.125636 4.718045 3.490943 0.000000 36 H 7.845951 8.835295 8.537919 5.235582 5.212377 37 H 9.101459 8.414766 9.218506 5.622271 6.806266 38 H 10.990924 9.137101 10.836945 6.999171 8.928239 39 H 9.422580 7.413953 9.463021 4.995973 8.072197 40 H 7.124784 6.524863 7.563196 2.752426 5.623865 41 H 3.367020 5.154846 4.126317 3.169549 4.522639 42 H 3.386795 7.796390 4.661765 6.930396 6.063022 43 H 2.135602 7.883921 3.961907 6.556510 4.572204 44 H 2.821628 5.160997 2.696270 3.633674 2.562682 45 H 4.113835 4.605325 3.796736 2.539851 3.070278 46 H 4.258927 7.389769 6.180083 2.647912 3.061401 47 H 4.432665 8.586439 6.758225 3.889093 2.512494 48 H 3.076731 7.833391 5.640748 3.742927 2.474021 36 37 38 39 40 36 H 0.000000 37 H 2.336614 0.000000 38 H 4.726909 2.457387 0.000000 39 H 6.291858 4.957340 4.303470 0.000000 40 H 4.747479 4.298099 4.956556 2.472113 0.000000 41 H 8.219283 8.790089 10.065021 7.332837 5.455427 42 H 11.095132 12.212086 13.878736 11.571523 9.507801 43 H 9.719441 11.124009 13.085619 11.529215 9.238666 44 H 5.985817 7.000209 8.945387 8.242362 6.075960 45 H 4.836349 5.447335 7.241143 6.598925 4.561318 46 H 5.816700 6.899152 8.475765 6.380792 4.040705 47 H 5.393033 7.007449 8.908440 7.556038 5.157838 48 H 6.714303 8.125852 9.936797 8.085796 5.700245 41 42 43 44 45 41 H 0.000000 42 H 4.287891 0.000000 43 H 4.950474 2.518493 0.000000 44 H 4.475663 5.984605 4.538784 0.000000 45 H 4.538511 7.176804 6.087517 1.771954 0.000000 46 H 3.518038 6.435973 6.082695 4.762082 4.411310 47 H 4.911888 6.909385 6.005916 4.906912 4.853003 48 H 3.563914 5.172140 4.573759 4.424125 4.756246 46 47 48 46 H 0.000000 47 H 1.775962 0.000000 48 H 1.774635 1.771162 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2319117 0.0729733 0.0655470 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.4770162836 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4345600742 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-13308.chk" B after Tr= 0.000065 -0.000073 0.000083 Rot= 1.000000 0.000002 0.000001 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 6.33D-15 for 908. Iteration 1 A*A^-1 deviation from orthogonality is 2.16D-15 for 1331 711. Iteration 1 A^-1*A deviation from unit magnitude is 6.33D-15 for 908. Iteration 1 A^-1*A deviation from orthogonality is 2.27D-15 for 2928 901. Error on total polarization charges = 0.01037 SCF Done: E(RwB97XD) = -1794.99735037 A.U. after 5 cycles NFock= 5 Conv=0.65D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000070 0.000001944 0.000001205 2 9 0.000000356 0.000001739 0.000001291 3 9 -0.000001703 -0.000000508 -0.000000667 4 8 -0.000000834 -0.000000616 0.000000177 5 7 0.000001283 -0.000000626 -0.000000122 6 7 0.000001761 -0.000000898 -0.000000436 7 7 0.000001854 -0.000001379 -0.000000185 8 7 -0.000000541 0.000000353 0.000000095 9 7 0.000000009 -0.000003023 -0.000002304 10 6 0.000002434 -0.000001975 -0.000000561 11 6 0.000001799 -0.000000456 0.000000124 12 6 0.000001001 0.000000169 0.000000388 13 6 -0.000000004 0.000000554 0.000000226 14 6 -0.000000433 0.000001179 0.000000732 15 6 -0.000001615 0.000001506 0.000000588 16 6 0.000000183 0.000001015 0.000000847 17 6 0.000000100 0.000001351 0.000000942 18 6 0.000000098 0.000000522 -0.000000158 19 6 -0.000000411 -0.000002584 -0.000000996 20 6 -0.000000020 -0.000000291 -0.000000134 21 6 0.000000471 -0.000000428 -0.000000209 22 6 0.000000572 -0.000001113 -0.000000628 23 6 0.000000215 -0.000001783 -0.000001366 24 6 -0.000000857 -0.000001618 -0.000001218 25 6 -0.000000427 -0.000001030 -0.000000732 26 6 -0.000000460 0.000000589 0.000000268 27 6 -0.000000740 -0.000000110 -0.000000366 28 6 -0.000000961 -0.000000024 -0.000000184 29 6 -0.000000842 0.000000813 0.000000218 30 6 -0.000000205 0.000001365 0.000000733 31 6 -0.000000117 0.000001267 0.000000831 32 1 0.000002362 -0.000002380 -0.000001007 33 1 0.000001741 -0.000000033 0.000000355 34 1 -0.000000238 -0.000000157 -0.000000589 35 1 -0.000000359 0.000001935 0.000000987 36 1 0.000000433 0.000001454 0.000001052 37 1 0.000000900 0.000000175 0.000000308 38 1 0.000000913 -0.000001115 -0.000000477 39 1 -0.000001030 -0.000002255 -0.000001623 40 1 -0.000001045 -0.000000950 -0.000000822 41 1 -0.000001123 -0.000000541 -0.000000632 42 1 -0.000000996 0.000000788 0.000000303 43 1 -0.000000104 0.000001900 0.000001175 44 1 0.000001323 0.000000897 0.000000834 45 1 0.000001355 0.000000229 0.000000477 46 1 -0.000002066 0.000000802 0.000000029 47 1 -0.000002077 0.000001856 0.000000752 48 1 -0.000001885 0.000001492 0.000000480 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003023 RMS 0.000001090 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000000658 RMS 0.000000096 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 43 42 45 44 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 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= -3.90D-09 DEPred=-4.01D-09 R= 9.72D-01 Trust test= 9.72D-01 RLast= 6.00D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 ITU= -1 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 -1 0 0 ITU= -1 -1 -1 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 1 ITU= -1 0 0 0 0 0 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 ITU= 0 -1 0 0 0 -1 0 0 0 -1 0 0 0 0 0 0 -1 0 1 -1 Eigenvalues --- 0.00051 0.00258 0.00348 0.00440 0.00520 Eigenvalues --- 0.00781 0.00840 0.00993 0.01175 0.01549 Eigenvalues --- 0.01686 0.01842 0.01906 0.01928 0.01987 Eigenvalues --- 0.02107 0.02134 0.02141 0.02166 0.02178 Eigenvalues --- 0.02182 0.02216 0.02241 0.02258 0.02294 Eigenvalues --- 0.02337 0.02409 0.02444 0.02577 0.02748 Eigenvalues --- 0.02906 0.03259 0.03953 0.04291 0.04551 Eigenvalues --- 0.04842 0.04937 0.05309 0.05373 0.05615 Eigenvalues --- 0.05745 0.06237 0.06599 0.07019 0.07550 Eigenvalues --- 0.08415 0.08607 0.08783 0.09724 0.11774 Eigenvalues --- 0.12006 0.13817 0.14134 0.14823 0.14932 Eigenvalues --- 0.15119 0.15609 0.15802 0.15815 0.15949 Eigenvalues --- 0.15980 0.16018 0.16067 0.16318 0.17621 Eigenvalues --- 0.18439 0.19788 0.20027 0.21186 0.21392 Eigenvalues --- 0.22001 0.22148 0.22300 0.22761 0.22899 Eigenvalues --- 0.23095 0.23767 0.24057 0.24243 0.24587 Eigenvalues --- 0.24889 0.25370 0.25762 0.26792 0.28263 Eigenvalues --- 0.28714 0.29487 0.30444 0.30630 0.31673 Eigenvalues --- 0.32960 0.33209 0.33815 0.34198 0.34557 Eigenvalues --- 0.34614 0.34668 0.34948 0.35260 0.35471 Eigenvalues --- 0.35495 0.35556 0.35630 0.35692 0.35811 Eigenvalues --- 0.35964 0.36217 0.36470 0.37112 0.37439 Eigenvalues --- 0.37940 0.39222 0.39459 0.41174 0.42372 Eigenvalues --- 0.43399 0.43582 0.44246 0.44466 0.45607 Eigenvalues --- 0.45949 0.46595 0.47028 0.47783 0.48293 Eigenvalues --- 0.48623 0.49184 0.51086 0.51826 0.52246 Eigenvalues --- 0.52667 0.53277 0.55310 0.56793 0.60756 Eigenvalues --- 0.63702 0.65508 1.31129 En-DIIS/RFO-DIIS IScMMF= 0 using points: 107 106 105 104 103 RFO step: Lambda=-4.87789212D-12. DidBck=T Rises=F RFO-DIIS coefs: 0.71139 0.01504 0.00244 0.22992 0.04121 Iteration 1 RMS(Cart)= 0.00001395 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27539 0.00000 0.00000 0.00000 0.00000 3.27539 R2 3.24657 0.00000 0.00000 0.00000 0.00000 3.24657 R3 2.55986 0.00000 0.00000 0.00000 0.00000 2.55986 R4 2.54146 0.00000 0.00000 0.00000 0.00000 2.54146 R5 2.65406 0.00000 0.00000 0.00000 0.00000 2.65406 R6 1.84110 0.00000 0.00000 0.00000 0.00000 1.84110 R7 2.55558 0.00000 0.00000 0.00000 0.00000 2.55559 R8 2.54013 0.00000 0.00000 0.00000 0.00000 2.54013 R9 2.73568 0.00000 0.00000 0.00000 0.00000 2.73568 R10 2.49454 0.00000 0.00000 0.00000 0.00000 2.49454 R11 2.56897 0.00000 0.00000 0.00000 0.00000 2.56897 R12 2.49730 0.00000 0.00000 0.00000 0.00000 2.49730 R13 2.46222 0.00000 0.00000 0.00000 0.00000 2.46222 R14 2.60716 0.00000 0.00000 0.00000 0.00000 2.60716 R15 2.19182 0.00000 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3.10872 0.00000 0.00000 0.00001 0.00001 3.10873 D107 -3.13280 0.00000 0.00000 0.00002 0.00002 -3.13278 D108 -0.00193 0.00000 0.00000 0.00002 0.00002 -0.00191 D109 3.13917 0.00000 0.00000 0.00000 0.00000 3.13917 D110 -0.00043 0.00000 0.00000 0.00000 0.00000 -0.00043 D111 0.00235 0.00000 0.00000 0.00000 0.00000 0.00236 D112 -3.13725 0.00000 0.00000 0.00000 0.00000 -3.13725 D113 -3.14042 0.00000 0.00000 0.00001 0.00001 -3.14041 D114 0.00062 0.00000 0.00000 0.00000 0.00000 0.00062 D115 -0.00083 0.00000 0.00000 0.00001 0.00001 -0.00081 D116 3.14022 0.00000 0.00000 0.00000 0.00000 3.14022 D117 0.00069 0.00000 0.00000 -0.00001 -0.00001 0.00068 D118 3.14116 0.00000 0.00000 -0.00001 -0.00001 3.14115 D119 -3.14035 0.00000 0.00000 0.00000 0.00000 -3.14035 D120 0.00012 0.00000 0.00000 0.00000 0.00000 0.00012 D121 3.13176 0.00000 0.00000 0.00000 0.00000 3.13176 D122 0.00071 0.00000 0.00000 -0.00001 -0.00001 0.00071 D123 -0.00873 0.00000 0.00000 -0.00001 0.00000 -0.00874 D124 -3.13978 0.00000 0.00000 -0.00001 -0.00001 -3.13979 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000066 0.000006 NO RMS Displacement 0.000014 0.000004 NO Predicted change in Energy=-1.090475D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992909 7.927696 6.677241 2 9 0 -2.007022 10.812341 2.835654 3 9 0 2.412053 9.469472 -0.000088 4 8 0 1.072976 8.393442 4.471220 5 7 0 1.117239 11.169695 5.084436 6 7 0 2.151735 10.906546 5.914761 7 7 0 2.699663 12.550820 4.462371 8 7 0 -0.511394 7.358182 6.486223 9 7 0 3.789831 4.281876 11.978549 10 6 0 3.071497 11.759305 5.503197 11 6 0 1.464079 12.145291 4.227273 12 6 0 -0.104907 10.396149 5.145309 13 6 0 -0.064495 9.169027 4.193432 14 6 0 -1.365208 8.319446 4.372158 15 6 0 -1.373759 7.104245 3.433527 16 6 0 -1.499394 7.859306 5.800355 17 6 0 -2.209264 7.235676 8.040538 18 6 0 -0.890949 7.007110 7.765329 19 6 0 2.997868 4.744236 11.268416 20 6 0 0.109686 6.428982 8.681394 21 6 0 -0.108380 6.398470 10.064223 22 6 0 0.832846 5.843633 10.916359 23 6 0 2.017522 5.316172 10.389611 24 6 0 2.251275 5.348905 9.010520 25 6 0 1.300593 5.902585 8.167331 26 6 0 0.062454 9.652390 2.751359 27 6 0 1.187990 9.325478 1.997150 28 6 0 1.313268 9.799695 0.701578 29 6 0 0.352938 10.600260 0.105805 30 6 0 -0.775604 10.932570 0.846859 31 6 0 -0.899269 10.457747 2.141293 32 1 0 4.042571 11.816623 5.974300 33 1 0 0.794627 12.524685 3.468773 34 1 0 0.904665 7.946537 5.320423 35 1 0 -2.219813 8.957031 4.135843 36 1 0 -2.757785 7.022066 8.945755 37 1 0 -1.011542 6.825609 10.485849 38 1 0 0.658273 5.825494 11.985917 39 1 0 3.169981 4.940389 8.605412 40 1 0 1.475403 5.924236 7.098176 41 1 0 1.961310 8.705474 2.430169 42 1 0 0.485438 10.953790 -0.909428 43 1 0 -1.558935 11.555834 0.432540 44 1 0 -0.946230 11.045180 4.900691 45 1 0 -0.210311 10.061446 6.177612 46 1 0 -0.494569 6.482347 3.614647 47 1 0 -2.270350 6.502868 3.599943 48 1 0 -1.365054 7.426649 2.389951 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.904175 0.000000 3 F 8.727967 5.419682 0.000000 4 O 4.649179 4.244117 4.789944 0.000000 5 N 5.471828 3.865970 5.515405 2.843514 0.000000 6 N 5.993520 5.175426 6.092486 3.092446 1.352357 7 N 7.660568 5.274600 5.430559 4.464301 2.190557 8 N 2.553184 5.243545 7.421342 2.764458 4.375509 9 N 9.348873 12.642903 13.126202 8.980327 10.105127 10 C 7.268880 5.814110 5.997028 4.048221 2.083776 11 C 6.607207 3.970126 5.092077 3.780058 1.344178 12 C 4.096417 3.020887 5.802493 2.419222 1.447660 13 C 4.035569 2.883999 4.879464 1.404470 2.488585 14 C 2.848911 2.997881 5.891247 2.441316 3.846271 15 C 3.717715 3.808996 5.631730 2.953870 5.045638 16 C 1.733261 4.215157 7.178941 2.944314 4.279951 17 C 1.718013 6.318563 9.539291 4.985334 5.939753 18 C 2.539616 6.326697 8.790606 4.077999 5.342950 19 C 8.191625 11.531794 12.233160 7.951339 9.113994 20 C 3.986084 7.607033 9.482278 4.744744 6.035530 21 C 4.704327 8.679822 10.820074 6.054519 7.004642 22 C 6.078639 9.902055 11.610746 6.935345 7.903110 23 C 6.760634 10.171877 11.196044 6.737144 7.951045 24 C 6.292522 9.279612 9.909389 5.591319 7.112087 25 C 4.975500 7.966981 8.981356 4.462893 6.105760 26 C 5.265203 2.373883 3.622780 2.358818 2.976245 27 C 6.429383 3.622424 2.346918 2.646307 3.596871 28 C 7.599742 4.074807 1.344884 4.030569 4.596170 29 C 7.843536 3.614756 2.351564 4.944223 5.069041 30 C 6.923804 2.342253 3.608204 4.795874 4.647165 31 C 5.599938 1.354618 4.065348 3.685059 3.638030 32 H 8.069440 6.888922 6.622765 4.774506 3.125371 33 H 6.765501 3.343980 4.897284 4.260228 2.133177 34 H 4.127032 4.781718 5.735798 0.974268 3.238770 35 H 2.848844 2.275510 6.230787 3.357465 4.114805 36 H 2.453896 7.229326 10.618151 6.047881 6.865014 37 H 4.432370 8.683921 11.343099 6.555843 7.251072 38 H 6.777347 10.756382 12.649847 7.952170 8.740799 39 H 7.114988 9.724776 9.754059 5.780359 7.444143 40 H 4.914962 7.361382 7.989453 3.627647 5.630122 41 H 6.571671 4.511204 2.587085 2.247753 3.718868 42 H 8.877707 4.500889 2.596526 5.987650 6.030937 43 H 7.363148 2.555097 4.506531 5.765293 5.380627 44 H 4.130826 2.333210 6.146427 3.360558 2.075372 45 H 3.541944 3.867906 6.737300 2.709398 2.045883 46 H 4.208351 4.652224 5.517035 2.615951 5.170052 47 H 3.467275 4.384637 6.609528 3.938429 5.954726 48 H 4.613222 3.474721 4.914463 3.348187 5.237597 6 7 8 9 10 6 N 0.000000 7 N 2.261261 0.000000 8 N 4.473222 6.431979 0.000000 9 N 9.129027 11.227503 7.624293 0.000000 10 C 1.320054 1.359439 5.759629 9.917567 0.000000 11 C 2.203401 1.321512 5.649934 11.283825 2.088243 12 C 2.438237 3.602031 3.345523 9.962253 3.475028 13 C 3.300549 4.376006 2.955633 9.967352 4.273110 14 C 4.630507 5.868206 2.474328 10.036612 5.726798 15 C 5.748315 6.878697 3.182312 10.375250 6.761169 16 C 4.757048 6.436815 1.302951 8.885043 6.015923 17 C 6.083792 8.071654 2.305139 7.760284 7.401875 18 C 5.280921 7.384765 1.379647 6.862057 6.587987 19 C 8.206803 10.361174 6.482053 1.159858 9.080438 20 C 5.645600 7.873057 2.463316 5.387464 6.876452 21 C 6.530613 8.781644 3.726333 4.831217 7.723543 22 C 7.237993 9.493436 4.871032 3.508716 8.325206 23 C 7.162023 9.377506 5.079534 2.595297 8.154867 24 C 6.362469 8.529613 4.247542 3.509259 7.353048 25 C 5.553210 7.738421 2.868481 4.832017 6.673446 26 C 3.993134 4.275901 4.420622 11.308262 4.589775 27 C 4.333158 4.331893 5.187479 11.481978 4.665134 28 C 5.394945 4.861517 6.538539 12.796474 5.476037 29 C 6.088797 5.318972 7.208874 13.881508 6.153518 30 C 5.852660 5.269549 6.681952 13.747343 6.096323 31 C 4.873306 4.766620 5.351277 12.525999 5.363154 32 H 2.099296 2.151366 6.393619 9.637806 1.080837 33 H 3.231560 2.148740 6.124006 12.220124 3.147828 34 H 3.266509 5.015745 1.926259 8.129242 4.389279 35 H 5.106427 6.101081 3.316519 10.930733 6.141689 36 H 6.955537 8.969481 3.347916 7.718662 8.262757 37 H 6.896029 9.101284 4.065808 5.634884 8.114147 38 H 8.056454 10.295680 5.827855 3.491341 9.113694 39 H 6.623553 8.677825 4.887659 3.492264 7.492065 40 H 5.165395 7.235876 2.525480 5.645526 6.256157 41 H 4.125938 4.411541 4.937716 10.680977 4.472348 42 H 7.024837 6.025738 8.283581 14.883998 6.961200 43 H 6.651721 5.946864 7.440745 14.657083 6.869779 44 H 3.262660 3.968831 4.036947 10.875138 4.124939 45 H 2.522409 4.196068 2.737430 9.113475 3.756038 46 H 5.645085 6.910002 3.002219 9.651581 6.643021 47 H 6.656245 7.875439 3.486560 10.576371 7.732259 48 H 6.074683 6.861048 4.184837 11.331533 6.938817 11 12 13 14 15 11 C 0.000000 12 C 2.522698 0.000000 13 C 3.346017 1.553554 0.000000 14 C 4.760561 2.549277 1.563836 0.000000 15 C 5.839136 3.921328 2.560264 1.535518 0.000000 16 C 5.443016 2.968038 2.521211 1.506481 2.487524 17 C 7.220717 4.774857 4.810208 3.917142 4.684004 18 C 6.668201 4.355221 4.256214 3.668891 4.359707 19 C 10.329851 8.891781 8.888882 8.909373 9.277189 20 C 7.372229 5.318680 5.261177 4.931397 5.495151 21 C 8.340777 6.338546 6.491848 6.137538 6.787152 22 C 9.211581 7.410115 7.553887 7.334008 7.902596 23 C 9.215073 7.603524 7.587616 7.528098 7.942612 24 C 8.348054 6.779832 6.569662 6.589194 6.879312 25 C 7.383912 5.594655 5.322122 5.229823 5.568217 26 C 3.218296 2.512405 1.526215 2.538099 3.003516 27 C 3.605693 3.567747 2.533151 3.629267 3.682339 28 C 4.237345 4.702522 3.806444 4.778966 4.684987 29 C 4.539631 5.064373 4.351020 5.133800 5.126143 30 C 4.232502 4.383406 3.849067 4.427615 4.658832 31 C 3.575546 3.107879 2.562991 3.125090 3.625050 32 H 3.131892 4.461676 5.200889 6.636352 7.615685 33 H 1.080476 2.854926 3.538879 4.813006 5.838178 34 H 4.374638 2.655277 1.924541 2.488089 3.075881 35 H 4.872824 2.750074 2.166484 1.092113 2.154501 36 H 8.144669 5.732851 5.869226 4.953812 5.683919 37 H 8.578898 6.487843 6.781078 6.303479 7.067113 38 H 10.039209 8.262400 8.510254 8.263389 8.883002 39 H 8.601675 7.243101 6.914389 7.064446 7.216386 40 H 6.851550 5.129237 4.619252 4.608392 4.789550 41 H 3.912693 3.807837 2.725411 3.871183 3.833191 42 H 5.363125 6.108953 5.433874 6.185451 6.094003 43 H 4.887338 5.066483 4.698351 5.102188 5.371858 44 H 2.733739 1.090368 2.190347 2.807937 4.226857 45 H 3.309050 1.090315 2.180515 2.761886 4.198649 46 H 6.023334 4.220498 2.781763 2.169509 1.092033 47 H 6.795325 4.715393 3.510902 2.171533 1.092348 48 H 5.800459 4.242392 2.824868 2.173989 1.092278 16 17 18 19 20 16 C 0.000000 17 C 2.431306 0.000000 18 C 2.226559 1.365993 0.000000 19 C 7.734902 6.613675 5.702202 0.000000 20 C 3.596574 2.537515 1.474678 4.227606 0.000000 21 C 4.716941 3.034787 2.503552 3.719590 1.400251 22 C 5.972920 4.411641 3.775465 2.453556 2.420881 23 C 6.316447 5.202727 4.266771 1.435439 2.792166 24 C 5.538483 4.939351 3.764800 2.453796 2.421011 25 C 4.155870 3.756635 2.486853 3.720113 1.399862 26 C 3.866639 6.243126 5.748598 10.258990 6.749659 27 C 4.882219 7.240936 6.555052 10.498562 7.364207 28 C 6.137891 8.534796 7.909088 11.834424 8.745728 29 C 6.585732 8.991401 8.551391 12.879928 9.539363 30 C 5.874176 8.214099 7.955361 12.694228 9.079976 31 C 4.527779 6.848278 6.598238 11.451474 7.747377 32 H 6.812047 8.021213 7.118906 8.895939 7.198792 33 H 5.697769 7.609075 7.193414 11.234949 8.049730 34 H 2.453047 4.195343 3.175582 7.072118 3.772411 35 H 2.120049 4.267296 4.329116 9.790068 5.699090 36 H 3.489707 1.079779 2.208779 6.611414 2.940072 37 H 4.822902 2.753587 2.729233 4.584746 2.161140 38 H 6.859526 5.077145 4.648620 2.675374 3.403677 39 H 6.179925 5.875688 4.633382 2.675760 3.403981 40 H 3.778657 4.023020 2.686509 4.593604 2.150936 41 H 4.904144 7.143545 6.283611 9.740661 6.905703 42 H 7.650920 10.059208 9.629233 13.898588 10.611264 43 H 6.517768 8.773159 8.654876 13.585967 9.854566 44 H 3.356363 5.095705 4.951284 9.788039 6.059533 45 H 2.579434 3.930812 3.509000 8.030032 4.423360 46 H 2.771824 4.805850 4.202458 8.590595 5.102930 47 H 2.697427 4.501069 4.416724 9.468494 5.611699 48 H 3.440363 5.716493 5.412530 10.249759 6.538535 21 22 23 24 25 21 C 0.000000 22 C 1.385600 0.000000 23 C 2.407635 1.399691 0.000000 24 C 2.789238 2.426709 1.399144 0.000000 25 C 2.414396 2.789161 2.407571 1.386119 0.000000 26 C 8.005945 9.042531 8.998220 7.904937 6.702744 27 C 8.679034 9.581319 9.337883 8.132101 7.056912 28 C 10.062233 10.964624 10.698408 9.472482 8.421703 29 C 10.818407 11.820486 11.681142 10.510679 9.378401 30 C 10.293836 11.396457 11.419702 10.343340 9.121439 31 C 8.937340 10.064395 10.147818 9.122087 7.867784 32 H 7.957025 8.390643 8.114904 7.366054 6.877767 33 H 9.046872 10.005222 10.067579 9.182844 8.135396 34 H 5.091799 5.978450 5.818414 4.709339 3.526951 35 H 6.793385 8.061475 8.385731 7.534699 6.162450 36 H 2.942650 4.261997 5.272414 5.281510 4.281309 37 H 1.084398 2.133398 3.385690 3.873400 3.401980 38 H 2.146850 1.083863 2.157582 3.408486 3.872998 39 H 3.873213 3.408595 2.157021 1.083982 2.147638 40 H 3.395689 3.872712 3.390749 2.142439 1.083568 41 H 8.239216 9.026572 8.651199 7.392676 6.419328 42 H 11.896410 12.887344 12.719996 11.529887 10.419534 43 H 11.021426 12.176219 12.282821 11.252796 9.998155 44 H 6.996854 8.149200 8.469569 7.717660 6.493491 45 H 5.341678 6.429140 6.724715 6.024352 4.851591 46 H 6.461673 7.448824 7.319201 6.159529 4.928048 47 H 6.817033 7.974607 8.117493 7.145003 5.828636 48 H 7.844159 8.946303 8.938148 7.824755 6.542672 26 27 28 29 30 26 C 0.000000 27 C 1.393748 0.000000 28 C 2.405792 1.385309 0.000000 29 C 2.825207 2.428902 1.384949 0.000000 30 C 2.443015 2.785968 2.380735 1.390395 0.000000 31 C 1.394881 2.378962 2.720502 2.394064 1.384308 32 H 5.559908 5.492919 6.270462 7.037909 7.091334 33 H 3.049728 3.543351 3.918153 3.899750 3.445996 34 H 3.196770 3.609140 4.993483 5.876979 5.634933 35 H 2.758453 4.040159 4.998692 5.055735 4.099501 36 H 7.296772 8.316126 9.604954 10.031190 9.209408 37 H 8.304607 9.118405 10.487225 11.129021 10.480120 38 H 10.013850 10.597450 11.981635 12.807368 12.337619 39 H 8.132011 8.174743 9.462073 10.593072 10.567356 40 H 5.898337 6.137713 7.480771 8.486364 8.320421 41 H 2.146035 1.081635 2.145997 3.402902 3.867496 42 H 3.908186 3.404875 2.147691 1.083161 2.162226 43 H 3.410121 3.868862 3.377271 2.162206 1.083386 44 H 2.752624 3.992847 4.928399 4.987657 4.058984 45 H 3.461349 4.469134 5.690058 6.121635 5.430962 46 H 3.332374 3.678410 4.770644 5.476080 5.248249 47 H 4.010182 4.743015 5.666736 5.989930 5.425495 48 H 2.668767 3.205913 3.956685 4.270905 3.875573 31 32 33 34 35 31 C 0.000000 32 H 6.400020 0.000000 33 H 2.983910 4.162710 0.000000 34 H 4.434774 5.025095 4.939652 0.000000 35 H 2.823865 7.125633 4.718049 3.490944 0.000000 36 H 7.845934 8.835279 8.537903 5.235572 5.212366 37 H 9.101464 8.414770 9.218518 5.622274 6.806281 38 H 10.990920 9.137102 10.836951 6.999167 8.928245 39 H 9.422572 7.413957 9.463029 4.995972 8.072195 40 H 7.124779 6.524851 7.563197 2.752426 5.623867 41 H 3.367020 5.154780 4.126284 3.169551 4.522654 42 H 3.386794 7.796370 4.661754 6.930394 6.063018 43 H 2.135601 7.883906 3.961898 6.556504 4.572197 44 H 2.821624 5.160998 2.696278 3.633672 2.562688 45 H 4.113829 4.605322 3.796744 2.539840 3.070285 46 H 4.258916 7.389730 6.180061 2.647900 3.061401 47 H 4.432674 8.586416 6.758223 3.889080 2.512501 48 H 3.076743 7.833379 5.640749 3.742936 2.474030 36 37 38 39 40 36 H 0.000000 37 H 2.336632 0.000000 38 H 4.726925 2.457380 0.000000 39 H 6.291869 4.957342 4.303475 0.000000 40 H 4.747489 4.298104 4.956557 2.472106 0.000000 41 H 8.219281 8.790093 10.065014 7.332829 5.455427 42 H 11.095115 12.212091 13.878732 11.571514 9.507795 43 H 9.719419 11.124014 13.085615 11.529206 9.238658 44 H 5.985792 7.000216 8.945388 8.242367 6.075961 45 H 4.836327 5.447340 7.241141 6.598924 4.561313 46 H 5.816713 6.899167 8.475769 6.380775 4.040699 47 H 5.393039 7.007458 8.908436 7.556008 5.157820 48 H 6.714309 8.125871 9.936805 8.085788 5.700247 41 42 43 44 45 41 H 0.000000 42 H 4.287893 0.000000 43 H 4.950474 2.518491 0.000000 44 H 4.475656 5.984606 4.538783 0.000000 45 H 4.538494 7.176802 6.087515 1.771958 0.000000 46 H 3.518043 6.435951 6.082676 4.762074 4.411297 47 H 4.911903 6.909378 6.005915 4.906917 4.853001 48 H 3.563946 5.172132 4.573753 4.424138 4.756255 46 47 48 46 H 0.000000 47 H 1.775960 0.000000 48 H 1.774635 1.771161 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2319121 0.0729734 0.0655471 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.4792575265 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4368012168 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-13308.chk" B after Tr= -0.000008 0.000009 -0.000011 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 7.22D-15 for 3647. Iteration 1 A*A^-1 deviation from orthogonality is 3.08D-15 for 3647 3575. Iteration 1 A^-1*A deviation from unit magnitude is 6.88D-15 for 3649. Iteration 1 A^-1*A deviation from orthogonality is 2.23D-15 for 3647 3575. Error on total polarization charges = 0.01037 SCF Done: E(RwB97XD) = -1794.99735037 A.U. after 3 cycles NFock= 3 Conv=0.69D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001271 0.000001587 0.000002403 2 9 -0.000000562 0.000001889 0.000001165 3 9 -0.000001285 -0.000000668 -0.000001022 4 8 -0.000001106 -0.000000074 -0.000000195 5 7 -0.000000427 -0.000002064 0.000001606 6 7 0.000001916 0.000000611 -0.000002213 7 7 0.000004185 -0.000000880 -0.000000603 8 7 0.000000780 0.000001180 -0.000000889 9 7 -0.000000399 -0.000003345 -0.000000873 10 6 0.000002896 -0.000002142 -0.000000140 11 6 0.000001357 -0.000001067 0.000001670 12 6 0.000002490 0.000000104 0.000000395 13 6 -0.000000468 0.000001708 0.000000685 14 6 -0.000000537 -0.000000224 -0.000000240 15 6 -0.000001456 0.000000774 0.000001019 16 6 0.000000067 0.000001243 -0.000000451 17 6 -0.000000701 0.000000818 0.000001632 18 6 -0.000001517 0.000000153 0.000000637 19 6 -0.000000072 -0.000001624 -0.000003562 20 6 -0.000000321 -0.000000732 0.000000894 21 6 0.000000884 0.000001433 -0.000001730 22 6 0.000002528 -0.000002860 -0.000000734 23 6 -0.000001025 -0.000001556 -0.000000234 24 6 0.000000165 -0.000001938 0.000000357 25 6 -0.000002036 -0.000001422 -0.000000920 26 6 0.000001118 0.000000429 -0.000000004 27 6 -0.000001032 -0.000000132 -0.000001550 28 6 -0.000002043 -0.000000169 0.000000800 29 6 -0.000000073 0.000001257 0.000000886 30 6 -0.000000235 0.000001788 -0.000000705 31 6 -0.000000782 0.000000536 0.000000777 32 1 0.000002062 -0.000002083 -0.000000806 33 1 0.000001142 0.000000158 -0.000000068 34 1 -0.000000106 -0.000000780 0.000000086 35 1 0.000000380 0.000002029 0.000000838 36 1 0.000000827 0.000001273 0.000001443 37 1 0.000000304 0.000000146 -0.000000276 38 1 0.000001008 -0.000001349 -0.000001178 39 1 -0.000001464 -0.000001871 -0.000001227 40 1 -0.000001208 -0.000000354 -0.000001571 41 1 -0.000001572 -0.000000728 -0.000000837 42 1 -0.000000912 0.000000707 0.000000275 43 1 -0.000000147 0.000002015 0.000001248 44 1 0.000001429 0.000000392 0.000001063 45 1 0.000001170 0.000000998 0.000000235 46 1 -0.000002251 0.000000825 -0.000000152 47 1 -0.000002431 0.000001807 0.000000802 48 1 -0.000001814 0.000002204 0.000001266 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004185 RMS 0.000001338 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000002225 RMS 0.000000597 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 43 42 45 44 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 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= 2.20D-10 DEPred=-1.09D-11 R=-2.01D+01 Trust test=-2.01D+01 RLast= 1.00D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 -1 -1 0 ITU= -1 -1 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 -1 0 ITU= 0 -1 -1 -1 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 ITU= 1 -1 0 0 0 0 0 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 0 0 ITU= -1 0 -1 0 0 0 -1 0 0 0 -1 0 0 0 0 0 0 -1 0 1 Eigenvalues --- 0.00191 0.00258 0.00380 0.00460 0.00621 Eigenvalues --- 0.00869 0.00965 0.01001 0.01506 0.01636 Eigenvalues --- 0.01742 0.01836 0.01908 0.01971 0.02065 Eigenvalues --- 0.02115 0.02134 0.02148 0.02169 0.02204 Eigenvalues --- 0.02213 0.02234 0.02264 0.02281 0.02318 Eigenvalues --- 0.02352 0.02396 0.02558 0.02671 0.02779 Eigenvalues --- 0.02897 0.03298 0.03616 0.04326 0.04751 Eigenvalues --- 0.04826 0.05008 0.05417 0.05462 0.05537 Eigenvalues --- 0.05643 0.05919 0.06223 0.06616 0.07445 Eigenvalues --- 0.08120 0.08366 0.08746 0.09250 0.11663 Eigenvalues --- 0.12607 0.14178 0.14340 0.14881 0.15081 Eigenvalues --- 0.15405 0.15650 0.15772 0.15825 0.15949 Eigenvalues --- 0.15985 0.16011 0.16074 0.16515 0.18204 Eigenvalues --- 0.18986 0.19654 0.20374 0.20610 0.21641 Eigenvalues --- 0.21946 0.21995 0.22209 0.22503 0.22859 Eigenvalues --- 0.23195 0.23812 0.23903 0.24387 0.24575 Eigenvalues --- 0.24834 0.25284 0.25883 0.26840 0.27906 Eigenvalues --- 0.28423 0.30090 0.30245 0.30952 0.31120 Eigenvalues --- 0.32085 0.32981 0.33790 0.34098 0.34448 Eigenvalues --- 0.34593 0.34709 0.34870 0.35441 0.35491 Eigenvalues --- 0.35544 0.35557 0.35604 0.35663 0.35709 Eigenvalues --- 0.36015 0.36152 0.36375 0.36645 0.37423 Eigenvalues --- 0.37774 0.38760 0.39840 0.41204 0.41412 Eigenvalues --- 0.42706 0.43175 0.43890 0.44234 0.45471 Eigenvalues --- 0.45629 0.46397 0.46806 0.47335 0.48227 Eigenvalues --- 0.48294 0.49024 0.49669 0.50826 0.52073 Eigenvalues --- 0.52494 0.52852 0.53557 0.55553 0.59684 Eigenvalues --- 0.62966 0.64485 1.28724 En-DIIS/RFO-DIIS IScMMF= 0 using points: 108 107 106 105 104 RFO step: Lambda=-1.83236829D-10. DidBck=T Rises=F RFO-DIIS coefs: 0.02703 0.68532 0.01297 0.00138 0.27329 Iteration 1 RMS(Cart)= 0.00001614 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27539 0.00000 0.00000 0.00000 0.00000 3.27539 R2 3.24657 0.00000 0.00000 0.00000 0.00000 3.24657 R3 2.55986 0.00000 0.00000 0.00000 0.00000 2.55986 R4 2.54146 0.00000 0.00000 0.00000 0.00000 2.54146 R5 2.65406 0.00000 0.00000 0.00000 0.00000 2.65406 R6 1.84110 0.00000 0.00000 0.00000 0.00000 1.84110 R7 2.55559 0.00000 0.00000 0.00000 0.00000 2.55558 R8 2.54013 0.00000 0.00000 0.00000 0.00000 2.54013 R9 2.73568 0.00000 0.00000 0.00000 0.00000 2.73568 R10 2.49454 0.00000 0.00000 0.00000 0.00000 2.49454 R11 2.56897 0.00000 0.00000 0.00000 0.00000 2.56897 R12 2.49730 0.00000 0.00000 0.00000 0.00000 2.49730 R13 2.46222 0.00000 0.00000 0.00000 0.00000 2.46222 R14 2.60716 0.00000 0.00000 0.00000 0.00000 2.60716 R15 2.19181 0.00000 0.00000 0.00000 0.00000 2.19181 R16 2.04249 0.00000 0.00000 0.00000 0.00000 2.04249 R17 2.04180 0.00000 0.00000 0.00000 0.00000 2.04181 R18 2.93579 0.00000 0.00000 0.00000 0.00000 2.93579 R19 2.06050 0.00000 0.00000 0.00000 0.00000 2.06050 R20 2.06040 0.00000 0.00000 0.00000 0.00000 2.06040 R21 2.95522 0.00000 0.00000 0.00000 0.00000 2.95522 R22 2.88413 0.00000 0.00000 0.00000 0.00001 2.88413 R23 2.90171 0.00000 0.00000 0.00000 0.00000 2.90171 R24 2.84684 0.00000 0.00000 0.00000 0.00000 2.84683 R25 2.06379 0.00000 0.00000 0.00000 0.00000 2.06379 R26 2.06364 0.00000 0.00000 0.00000 0.00000 2.06364 R27 2.06424 0.00000 0.00000 0.00000 0.00000 2.06424 R28 2.06411 0.00000 0.00000 0.00000 0.00000 2.06410 R29 2.58135 0.00000 0.00000 0.00000 0.00000 2.58135 R30 2.04049 0.00000 0.00000 0.00000 0.00000 2.04049 R31 2.78674 0.00000 0.00000 0.00000 0.00000 2.78674 R32 2.71259 0.00000 0.00000 0.00000 0.00000 2.71258 R33 2.64609 0.00000 0.00000 0.00000 0.00000 2.64609 R34 2.64536 0.00000 0.00000 0.00000 0.00000 2.64535 R35 2.61840 0.00000 0.00000 0.00000 0.00000 2.61841 R36 2.04921 0.00000 0.00000 0.00000 0.00000 2.04922 R37 2.64503 0.00000 0.00000 0.00000 0.00000 2.64503 R38 2.04820 0.00000 0.00000 0.00000 0.00000 2.04820 R39 2.64400 0.00000 0.00000 0.00000 0.00000 2.64400 R40 2.61939 0.00000 0.00000 0.00000 0.00000 2.61939 R41 2.04843 0.00000 0.00000 0.00000 0.00000 2.04843 R42 2.04765 0.00000 0.00000 0.00000 0.00000 2.04765 R43 2.63380 0.00000 0.00000 0.00000 0.00000 2.63380 R44 2.63594 0.00000 0.00000 0.00000 0.00000 2.63595 R45 2.61786 0.00000 0.00000 0.00000 0.00000 2.61785 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61717 0.00000 0.00000 0.00000 0.00000 2.61717 R48 2.62747 0.00000 0.00000 0.00000 0.00000 2.62746 R49 2.04688 0.00000 0.00000 0.00000 0.00000 2.04688 R50 2.61596 0.00000 0.00000 0.00000 0.00000 2.61597 R51 2.04730 0.00000 0.00000 0.00000 0.00000 2.04730 A1 1.56332 0.00000 0.00000 0.00000 0.00000 1.56332 A2 1.86063 0.00000 0.00000 0.00000 0.00000 1.86064 A3 1.91280 0.00000 0.00000 0.00000 0.00000 1.91280 A4 2.11297 0.00000 0.00001 0.00000 0.00001 2.11298 A5 2.25554 0.00000 0.00000 0.00000 0.00000 2.25553 A6 1.78837 0.00000 0.00000 0.00000 0.00000 1.78838 A7 1.78572 0.00000 0.00000 0.00000 0.00000 1.78572 A8 1.95767 0.00000 0.00000 0.00000 0.00000 1.95767 A9 2.00894 0.00000 0.00000 0.00000 0.00000 2.00894 A10 2.12277 0.00000 0.00000 0.00000 0.00000 2.12277 A11 2.15146 0.00000 0.00000 0.00000 0.00000 2.15146 A12 1.92893 0.00000 0.00000 0.00000 0.00000 1.92894 A13 2.14437 0.00000 0.00000 0.00000 0.00000 2.14437 A14 2.20985 0.00000 0.00000 0.00000 0.00000 2.20985 A15 1.95448 0.00000 0.00001 0.00000 0.00001 1.95449 A16 1.90065 0.00000 0.00000 0.00000 0.00000 1.90065 A17 1.86028 0.00000 0.00000 0.00000 0.00000 1.86028 A18 1.93134 0.00000 0.00000 0.00000 0.00000 1.93133 A19 1.91787 0.00000 0.00000 0.00000 0.00000 1.91787 A20 1.89710 0.00000 -0.00001 0.00000 -0.00001 1.89709 A21 1.91354 0.00000 0.00000 0.00000 0.00000 1.91354 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D51 -1.06626 0.00000 0.00000 0.00000 0.00000 -1.06626 D52 -2.13106 0.00000 0.00001 0.00000 0.00001 -2.13105 D53 1.04244 0.00000 0.00000 0.00000 0.00000 1.04244 D54 1.00702 0.00000 0.00001 0.00001 0.00002 1.00704 D55 3.10349 0.00000 0.00002 0.00001 0.00003 3.10351 D56 -1.08918 0.00000 0.00001 0.00001 0.00002 -1.08916 D57 -1.13156 0.00000 0.00001 0.00001 0.00002 -1.13154 D58 0.96490 0.00000 0.00001 0.00001 0.00002 0.96493 D59 3.05542 0.00000 0.00001 0.00001 0.00002 3.05544 D60 3.08500 0.00000 0.00001 0.00001 0.00001 3.08501 D61 -1.10173 0.00000 0.00001 0.00001 0.00002 -1.10171 D62 0.98879 0.00000 0.00001 0.00001 0.00001 0.98880 D63 2.36966 0.00000 0.00001 -0.00001 0.00000 2.36966 D64 -0.78751 0.00000 0.00000 -0.00001 -0.00001 -0.78751 D65 -1.76459 0.00000 0.00002 -0.00001 0.00000 -1.76459 D66 1.36143 0.00000 0.00001 -0.00001 0.00000 1.36142 D67 0.30963 0.00000 0.00002 -0.00001 0.00000 0.30963 D68 -2.84754 0.00000 0.00001 -0.00001 0.00000 -2.84754 D69 -0.01466 0.00000 0.00000 0.00000 0.00000 -0.01466 D70 3.13764 0.00000 -0.00001 0.00000 -0.00001 3.13764 D71 3.10444 0.00000 0.00001 0.00000 0.00001 3.10445 D72 -0.02644 0.00000 0.00000 0.00000 0.00000 -0.02645 D73 2.83197 0.00000 -0.00001 0.00000 -0.00002 2.83196 D74 -0.30741 0.00000 -0.00001 0.00000 -0.00001 -0.30742 D75 -0.32082 0.00000 -0.00001 0.00000 -0.00001 -0.32083 D76 2.82298 0.00000 0.00000 0.00000 0.00000 2.82298 D77 3.13259 0.00000 -0.00001 0.00000 0.00000 3.13259 D78 -0.02755 0.00000 0.00001 0.00000 0.00001 -0.02754 D79 -0.01120 0.00000 -0.00001 0.00000 -0.00001 -0.01121 D80 3.11184 0.00000 0.00000 0.00000 0.00001 3.11185 D81 -3.13622 0.00000 -0.00001 0.00000 -0.00001 -3.13623 D82 -0.00115 0.00000 0.00001 0.00000 0.00000 -0.00115 D83 0.00754 0.00000 0.00000 0.00000 0.00000 0.00754 D84 -3.14058 0.00000 0.00001 0.00000 0.00001 -3.14057 D85 0.00726 0.00000 0.00002 0.00000 0.00002 0.00728 D86 3.13920 0.00000 0.00001 0.00000 0.00001 3.13921 D87 -3.11603 0.00000 0.00000 0.00000 0.00000 -3.11602 D88 0.01591 0.00000 0.00000 0.00000 0.00000 0.01590 D89 3.13799 0.00000 -0.00001 0.00000 -0.00001 3.13798 D90 0.00041 0.00000 -0.00001 0.00000 -0.00001 0.00040 D91 0.00603 0.00000 -0.00001 0.00000 -0.00001 0.00603 D92 -3.13154 0.00000 0.00000 0.00000 0.00000 -3.13155 D93 -3.14158 0.00000 0.00000 0.00000 0.00000 -3.14159 D94 0.00317 0.00000 0.00000 0.00000 0.00000 0.00317 D95 -0.00401 0.00000 0.00000 0.00000 0.00000 -0.00401 D96 3.14075 0.00000 0.00000 0.00000 0.00000 3.14074 D97 -0.00002 0.00000 0.00001 0.00000 0.00001 -0.00001 D98 -3.13507 0.00000 0.00000 0.00000 0.00000 -3.13507 D99 3.13840 0.00000 0.00001 0.00000 0.00001 3.13841 D100 0.00335 0.00000 0.00000 0.00000 0.00000 0.00335 D101 -3.10966 0.00000 0.00001 0.00000 0.00001 -3.10965 D102 0.02719 0.00000 0.00001 0.00000 0.00001 0.02720 D103 0.00174 0.00000 0.00002 0.00000 0.00002 0.00176 D104 3.13859 0.00000 0.00002 0.00000 0.00002 3.13861 D105 -0.02214 0.00000 -0.00001 0.00000 -0.00001 -0.02215 D106 3.10873 0.00000 -0.00001 0.00000 -0.00002 3.10872 D107 -3.13278 0.00000 -0.00002 0.00000 -0.00002 -3.13280 D108 -0.00191 0.00000 -0.00002 0.00000 -0.00002 -0.00194 D109 3.13917 0.00000 0.00000 0.00000 0.00000 3.13917 D110 -0.00043 0.00000 0.00000 0.00000 0.00000 -0.00043 D111 0.00236 0.00000 0.00000 0.00000 0.00000 0.00235 D112 -3.13725 0.00000 0.00000 0.00000 0.00000 -3.13725 D113 -3.14041 0.00000 -0.00001 0.00000 -0.00001 -3.14042 D114 0.00062 0.00000 0.00000 0.00000 0.00000 0.00062 D115 -0.00081 0.00000 -0.00001 0.00000 -0.00001 -0.00083 D116 3.14022 0.00000 0.00000 0.00000 0.00000 3.14022 D117 0.00068 0.00000 0.00001 0.00000 0.00001 0.00069 D118 3.14115 0.00000 0.00001 0.00000 0.00001 3.14116 D119 -3.14035 0.00000 0.00000 0.00000 0.00000 -3.14035 D120 0.00012 0.00000 0.00000 0.00000 0.00000 0.00012 D121 3.13176 0.00000 0.00000 0.00000 0.00000 3.13176 D122 0.00071 0.00000 0.00001 0.00000 0.00001 0.00071 D123 -0.00874 0.00000 0.00000 0.00000 0.00000 -0.00873 D124 -3.13979 0.00000 0.00001 0.00000 0.00001 -3.13978 Item Value Threshold Converged? Maximum Force 0.000002 0.000002 NO RMS Force 0.000001 0.000001 YES Maximum Displacement 0.000082 0.000006 NO RMS Displacement 0.000016 0.000004 NO Predicted change in Energy=-2.372547D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992900 7.927704 6.677251 2 9 0 -2.007027 10.812330 2.835649 3 9 0 2.412043 9.469460 -0.000102 4 8 0 1.072983 8.393437 4.471216 5 7 0 1.117244 11.169702 5.084437 6 7 0 2.151755 10.906561 5.914747 7 7 0 2.699648 12.550853 4.462365 8 7 0 -0.511389 7.358176 6.486223 9 7 0 3.789806 4.281885 11.978581 10 6 0 3.071501 11.759334 5.503182 11 6 0 1.464064 12.145311 4.227280 12 6 0 -0.104893 10.396143 5.145311 13 6 0 -0.064487 9.169024 4.193432 14 6 0 -1.365200 8.319443 4.372161 15 6 0 -1.373761 7.104240 3.433535 16 6 0 -1.499387 7.859308 5.800359 17 6 0 -2.209261 7.235672 8.040543 18 6 0 -0.890948 7.007100 7.765328 19 6 0 2.997860 4.744238 11.268423 20 6 0 0.109685 6.428970 8.681391 21 6 0 -0.108378 6.398473 10.064220 22 6 0 0.832844 5.843629 10.916357 23 6 0 2.017518 5.316165 10.389613 24 6 0 2.251271 5.348891 9.010523 25 6 0 1.300587 5.902563 8.167329 26 6 0 0.062456 9.652386 2.751355 27 6 0 1.187984 9.325465 1.997138 28 6 0 1.313263 9.799689 0.701570 29 6 0 0.352943 10.600272 0.105806 30 6 0 -0.775601 10.932577 0.846859 31 6 0 -0.899270 10.457743 2.141290 32 1 0 4.042576 11.816667 5.974281 33 1 0 0.794598 12.524702 3.468789 34 1 0 0.904675 7.946526 5.320417 35 1 0 -2.219801 8.957033 4.135843 36 1 0 -2.757774 7.022062 8.945764 37 1 0 -1.011542 6.825617 10.485839 38 1 0 0.658270 5.825492 11.985914 39 1 0 3.169977 4.940376 8.605419 40 1 0 1.475393 5.924215 7.098173 41 1 0 1.961297 8.705448 2.430149 42 1 0 0.485448 10.953809 -0.909424 43 1 0 -1.558930 11.555847 0.432545 44 1 0 -0.946223 11.045168 4.900701 45 1 0 -0.210292 10.061443 6.177616 46 1 0 -0.494585 6.482326 3.614661 47 1 0 -2.270366 6.502881 3.599939 48 1 0 -1.365037 7.426651 2.389962 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.904174 0.000000 3 F 8.727970 5.419683 0.000000 4 O 4.649183 4.244124 4.789947 0.000000 5 N 5.471827 3.865984 5.515420 2.843526 0.000000 6 N 5.993536 5.175441 6.092491 3.092461 1.352357 7 N 7.660570 5.274605 5.430590 4.464328 2.190560 8 N 2.553184 5.243549 7.421347 2.764462 4.375520 9 N 9.348861 12.642911 13.126234 8.980340 10.105138 10 C 7.268892 5.814121 5.997044 4.048245 2.083779 11 C 6.607200 3.970132 5.092112 3.780080 1.344178 12 C 4.096415 3.020905 5.802499 2.419221 1.447659 13 C 4.035571 2.884007 4.879466 1.404470 2.488592 14 C 2.848913 2.997882 5.891247 2.441317 3.846276 15 C 3.717715 3.808993 5.631735 2.953873 5.045648 16 C 1.733262 4.215157 7.178943 2.944317 4.279955 17 C 1.718012 6.318569 9.539299 4.985342 5.939763 18 C 2.539611 6.326701 8.790612 4.078005 5.342964 19 C 8.191613 11.531797 12.233175 7.951341 9.114000 20 C 3.986078 7.607038 9.482287 4.744750 6.035544 21 C 4.704314 8.679818 10.820077 6.054518 7.004642 22 C 6.078627 9.902056 11.610754 6.935346 7.903115 23 C 6.760625 10.171881 11.196057 6.737148 7.951055 24 C 6.292517 9.279620 9.909405 5.591326 7.112103 25 C 4.975496 7.966991 8.981371 4.462903 6.105783 26 C 5.265205 2.373887 3.622780 2.358822 2.976255 27 C 6.429385 3.622425 2.346917 2.646312 3.596892 28 C 7.599745 4.074808 1.344884 4.030572 4.596181 29 C 7.843543 3.614757 2.351563 4.944228 5.069041 30 C 6.923810 2.342254 3.608203 4.795880 4.647167 31 C 5.599940 1.354619 4.065349 3.685064 3.638039 32 H 8.069456 6.888933 6.622784 4.774535 3.125372 33 H 6.765483 3.343978 4.897330 4.260248 2.133177 34 H 4.127038 4.781727 5.735801 0.974268 3.238785 35 H 2.848852 2.275501 6.230778 3.357461 4.114802 36 H 2.453900 7.229334 10.618159 6.047889 6.865023 37 H 4.432349 8.683909 11.343095 6.555836 7.251065 38 H 6.777333 10.756381 12.649854 7.952170 8.740802 39 H 7.114986 9.724787 9.754079 5.780367 7.444161 40 H 4.914956 7.361389 7.989467 3.627657 5.630145 41 H 6.571669 4.511206 2.587085 2.247756 3.718899 42 H 8.877717 4.500891 2.596523 5.987654 6.030932 43 H 7.363154 2.555096 4.506531 5.765299 5.380624 44 H 4.130811 2.333230 6.146436 3.360555 2.075371 45 H 3.541946 3.867924 6.737305 2.709398 2.045881 46 H 4.208343 4.652234 5.517062 2.615971 5.170079 47 H 3.467280 4.384614 6.609527 3.938441 5.954734 48 H 4.613225 3.474710 4.914449 3.348170 5.237590 6 7 8 9 10 6 N 0.000000 7 N 2.261260 0.000000 8 N 4.473249 6.432002 0.000000 9 N 9.129054 11.227545 7.624293 0.000000 10 C 1.320054 1.359440 5.759658 9.917611 0.000000 11 C 2.203399 1.321513 5.649946 11.283847 2.088243 12 C 2.438240 3.602033 3.345523 9.962249 3.475031 13 C 3.300558 4.376018 2.955635 9.967358 4.273122 14 C 4.630520 5.868216 2.474325 10.036613 5.726812 15 C 5.748331 6.878717 3.182306 10.375255 6.761190 16 C 4.757066 6.436826 1.302951 8.885041 6.015941 17 C 6.083822 8.071672 2.305143 7.760270 7.401903 18 C 5.280955 7.384791 1.379648 6.862052 6.588022 19 C 8.206825 10.361207 6.482048 1.159859 9.080474 20 C 5.645635 7.873090 2.463316 5.387460 6.876493 21 C 6.530634 8.781661 3.726327 4.831207 7.723570 22 C 7.238019 9.493463 4.871028 3.508701 8.325240 23 C 7.162050 9.377541 5.079531 2.595296 8.154907 24 C 6.362502 8.529657 4.247542 3.509268 7.353095 25 C 5.553252 7.738468 2.868482 4.832023 6.673499 26 C 3.993141 4.275915 4.420626 11.308276 4.589786 27 C 4.333172 4.331928 5.187483 11.482003 4.665158 28 C 5.394946 4.861537 6.538543 12.796499 5.476046 29 C 6.088787 5.318966 7.208881 13.881528 6.153507 30 C 5.852656 5.269541 6.681959 13.747359 6.096316 31 C 4.873311 4.766625 5.351280 12.526011 5.363159 32 H 2.099296 2.151366 6.393655 9.637865 1.080837 33 H 3.231558 2.148742 6.124010 12.220142 3.147829 34 H 3.266533 5.015776 1.926265 8.129251 4.389310 35 H 5.106432 6.101076 3.316519 10.930733 6.141692 36 H 6.955564 8.969496 3.347919 7.718636 8.262783 37 H 6.896044 9.101291 4.065797 5.634873 8.114165 38 H 8.056477 10.295703 5.827850 3.491316 9.113725 39 H 6.623583 8.677873 4.887659 3.492280 7.492114 40 H 5.165437 7.235926 2.525477 5.645541 6.256211 41 H 4.125965 4.411598 4.937717 10.681007 4.472393 42 H 7.024822 6.025724 8.283589 14.884019 6.961182 43 H 6.651713 5.946846 7.440752 14.657095 6.869764 44 H 3.262662 3.968829 4.036938 10.875125 4.124939 45 H 2.522417 4.196070 2.737434 9.113466 3.756044 46 H 5.645118 6.910047 3.002209 9.651585 6.643064 47 H 6.656267 7.875455 3.486569 10.576396 7.732282 48 H 6.074678 6.861047 4.184825 11.331530 6.938815 11 12 13 14 15 11 C 0.000000 12 C 2.522696 0.000000 13 C 3.346027 1.553554 0.000000 14 C 4.760566 2.549278 1.563837 0.000000 15 C 5.839150 3.921330 2.560268 1.535517 0.000000 16 C 5.443018 2.968036 2.521212 1.506480 2.487522 17 C 7.220723 4.774862 4.810215 3.917145 4.684001 18 C 6.668214 4.355225 4.256218 3.668889 4.359699 19 C 10.329865 8.891772 8.888881 8.909368 9.277185 20 C 7.372246 5.318681 5.261180 4.931394 5.495143 21 C 8.340779 6.338536 6.491843 6.137529 6.787141 22 C 9.211590 7.410109 7.553885 7.334001 7.902587 23 C 9.215090 7.603519 7.587616 7.528093 7.942607 24 C 8.348080 6.779833 6.569666 6.589192 6.879310 25 C 7.383943 5.594661 5.322128 5.229822 5.568211 26 C 3.218312 2.512411 1.526217 2.538099 3.003520 27 C 3.605729 3.567756 2.533153 3.629265 3.682338 28 C 4.237371 4.702527 3.806446 4.778967 4.684994 29 C 4.539634 5.064375 4.351024 5.133807 5.126161 30 C 4.232502 4.383413 3.849072 4.427623 4.658847 31 C 3.575554 3.107889 2.562996 3.125092 3.625054 32 H 3.131892 4.461679 5.200903 6.636370 7.615711 33 H 1.080477 2.854921 3.538886 4.813004 5.838187 34 H 4.374661 2.655281 1.924544 2.488090 3.075880 35 H 4.872816 2.750072 2.166480 1.092112 2.154498 36 H 8.144673 5.732857 5.869234 4.953818 5.683918 37 H 8.578888 6.487827 6.781066 6.303464 7.067095 38 H 10.039214 8.262392 8.510250 8.263381 8.882992 39 H 8.601705 7.243102 6.914394 7.064447 7.216388 40 H 6.851583 5.129242 4.619257 4.608388 4.789542 41 H 3.912745 3.807847 2.725412 3.871175 3.833179 42 H 5.363124 6.108954 5.433878 6.185460 6.094024 43 H 4.887328 5.066488 4.698357 5.102197 5.371874 44 H 2.733732 1.090368 2.190344 2.807930 4.226852 45 H 3.309046 1.090315 2.180517 2.761891 4.198653 46 H 6.023371 4.220511 2.781781 2.169511 1.092032 47 H 6.795332 4.715394 3.510906 2.171532 1.092348 48 H 5.800457 4.242381 2.824854 2.173980 1.092277 16 17 18 19 20 16 C 0.000000 17 C 2.431310 0.000000 18 C 2.226558 1.365993 0.000000 19 C 7.734897 6.613665 5.702197 0.000000 20 C 3.596572 2.537511 1.474677 4.227601 0.000000 21 C 4.716933 3.034778 2.503547 3.719586 1.400248 22 C 5.972914 4.411631 3.775462 2.453549 2.420879 23 C 6.316443 5.202719 4.266767 1.435437 2.792164 24 C 5.538482 4.939346 3.764798 2.453796 2.421010 25 C 4.155870 3.756631 2.486851 3.720113 1.399861 26 C 3.866640 6.243133 5.748603 10.258994 6.749665 27 C 4.882220 7.240943 6.555059 10.498573 7.364215 28 C 6.137893 8.534804 7.909094 11.834435 8.745736 29 C 6.585738 8.991411 8.551399 12.879936 9.539371 30 C 5.874182 8.214109 7.955369 12.694234 9.079984 31 C 4.527780 6.848285 6.598243 11.451477 7.747382 32 H 6.812070 8.021247 7.118949 8.895989 7.198844 33 H 5.697762 7.609070 7.193417 11.234958 8.049738 34 H 2.453053 4.195354 3.175590 7.072118 3.772418 35 H 2.120050 4.267304 4.329117 9.790063 5.699089 36 H 3.489713 1.079779 2.208777 6.611395 2.940063 37 H 4.822886 2.753570 2.729223 4.584745 2.161136 38 H 6.859518 5.077134 4.648615 2.675366 3.403675 39 H 6.179927 5.875684 4.633381 2.675759 3.403979 40 H 3.778654 4.023016 2.686505 4.593608 2.150934 41 H 4.904141 7.143551 6.283615 9.740675 6.905712 42 H 7.650928 10.059220 9.629242 13.898596 10.611273 43 H 6.517774 8.773168 8.654883 13.585971 9.854573 44 H 3.356349 5.095698 4.951276 9.788023 6.059525 45 H 2.579436 3.930821 3.509007 8.030021 4.423363 46 H 2.771819 4.805837 4.202442 8.590587 5.102915 47 H 2.697434 4.501076 4.416729 9.468511 5.611708 48 H 3.440356 5.716490 5.412517 10.249746 6.538521 21 22 23 24 25 21 C 0.000000 22 C 1.385601 0.000000 23 C 2.407635 1.399689 0.000000 24 C 2.789237 2.426706 1.399143 0.000000 25 C 2.414395 2.789160 2.407571 1.386120 0.000000 26 C 8.005943 9.042532 8.998225 7.904946 6.702754 27 C 8.679035 9.581325 9.337893 8.132115 7.056926 28 C 10.062234 10.964629 10.698417 9.472495 8.421717 29 C 10.818407 11.820490 11.681150 10.510692 9.378414 30 C 10.293835 11.396460 11.419709 10.343352 9.121452 31 C 8.937337 10.064396 10.147822 9.122096 7.867794 32 H 7.957062 8.390690 8.114957 7.366116 6.877833 33 H 9.046865 10.005223 10.067588 9.182863 8.135418 34 H 5.091798 5.978452 5.818416 4.709343 3.526959 35 H 6.793378 8.061470 8.385727 7.534698 6.162451 36 H 2.942635 4.261981 5.272399 5.281498 4.281300 37 H 1.084398 2.133403 3.385691 3.873400 3.401978 38 H 2.146850 1.083862 2.157578 3.408482 3.872996 39 H 3.873211 3.408591 2.157019 1.083981 2.147638 40 H 3.395687 3.872712 3.390752 2.142444 1.083569 41 H 8.239219 9.026580 8.651212 7.392691 6.419341 42 H 11.896410 12.887348 12.720004 11.529900 10.419548 43 H 11.021423 12.176220 12.282826 11.252806 9.998167 44 H 6.996834 8.149185 8.469556 7.717654 6.493489 45 H 5.341669 6.429134 6.724709 6.024351 4.851597 46 H 6.461655 7.448809 7.319191 6.159523 4.928037 47 H 6.817039 7.974617 8.117507 7.145021 5.828648 48 H 7.844143 8.946288 8.938134 7.824743 6.542658 26 27 28 29 30 26 C 0.000000 27 C 1.393748 0.000000 28 C 2.405792 1.385308 0.000000 29 C 2.825208 2.428901 1.384949 0.000000 30 C 2.443018 2.785968 2.380735 1.390395 0.000000 31 C 1.394882 2.378963 2.720502 2.394065 1.384310 32 H 5.559921 5.492945 6.270473 7.037898 7.091326 33 H 3.049745 3.543392 3.918190 3.899762 3.445999 34 H 3.196775 3.609144 4.993486 5.876984 5.634940 35 H 2.758445 4.040148 4.998684 5.055733 4.099500 36 H 7.296781 8.316134 9.604962 10.031202 9.209420 37 H 8.304597 9.118399 10.487218 11.129013 10.480111 38 H 10.013850 10.597455 11.981639 12.807370 12.337620 39 H 8.132023 8.174759 9.462090 10.593089 10.567371 40 H 5.898345 6.137725 7.480783 8.486378 8.320433 41 H 2.146034 1.081634 2.145996 3.402901 3.867496 42 H 3.908187 3.404873 2.147690 1.083161 2.162227 43 H 3.410123 3.868862 3.377271 2.162207 1.083386 44 H 2.752629 3.992856 4.928407 4.987663 4.058993 45 H 3.461355 4.469143 5.690062 6.121637 5.430969 46 H 3.332397 3.678432 4.770672 5.476116 5.248280 47 H 4.010179 4.743010 5.666735 5.989936 5.425494 48 H 2.668752 3.205889 3.956674 4.270913 3.875580 31 32 33 34 35 31 C 0.000000 32 H 6.400026 0.000000 33 H 2.983917 4.162711 0.000000 34 H 4.434780 5.025131 4.939670 0.000000 35 H 2.823857 7.125638 4.718032 3.490944 0.000000 36 H 7.845943 8.835310 8.537896 5.235582 5.212377 37 H 9.101452 8.414799 9.218498 5.622269 6.806267 38 H 10.990919 9.137145 10.836947 6.999168 8.928240 39 H 9.422583 7.414020 9.463055 4.995976 8.072196 40 H 7.124787 6.524918 7.563223 2.752432 5.623864 41 H 3.367020 5.154830 4.126337 3.169552 4.522639 42 H 3.386795 7.796351 4.661762 6.930398 6.063019 43 H 2.135602 7.883891 3.961887 6.556511 4.572198 44 H 2.821635 5.160998 2.696266 3.633671 2.562677 45 H 4.113839 4.605328 3.796735 2.539845 3.070290 46 H 4.258936 7.389778 6.180096 2.647907 3.061401 47 H 4.432662 8.586446 6.758220 3.889093 2.512492 48 H 3.076734 7.833381 5.640746 3.742918 2.474023 36 37 38 39 40 36 H 0.000000 37 H 2.336610 0.000000 38 H 4.726907 2.457387 0.000000 39 H 6.291859 4.957340 4.303469 0.000000 40 H 4.747480 4.298099 4.956556 2.472113 0.000000 41 H 8.219286 8.790090 10.065022 7.332846 5.455439 42 H 11.095128 12.212083 13.878734 11.571531 9.507809 43 H 9.719431 11.124002 13.085614 11.529219 9.238669 44 H 5.985787 7.000189 8.945371 8.242362 6.075959 45 H 4.836336 5.447326 7.241133 6.598922 4.561318 46 H 5.816700 6.899143 8.475752 6.380775 4.040687 47 H 5.393048 7.007454 8.908443 7.556030 5.157830 48 H 6.714310 8.125849 9.936789 8.085780 5.700229 41 42 43 44 45 41 H 0.000000 42 H 4.287891 0.000000 43 H 4.950474 2.518494 0.000000 44 H 4.475666 5.984612 4.538791 0.000000 45 H 4.538505 7.176803 6.087520 1.771954 0.000000 46 H 3.518053 6.435991 6.082706 4.762080 4.411307 47 H 4.911892 6.909387 6.005913 4.906904 4.853008 48 H 3.563908 5.172145 4.573766 4.424125 4.756247 46 47 48 46 H 0.000000 47 H 1.775962 0.000000 48 H 1.774634 1.771162 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2319120 0.0729732 0.0655470 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.4771586876 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4347024559 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-13308.chk" B after Tr= 0.000001 -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= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 8.88D-15 for 3657. Iteration 1 A*A^-1 deviation from orthogonality is 2.86D-15 for 3673 3560. Iteration 1 A^-1*A deviation from unit magnitude is 8.88D-15 for 3653. Iteration 1 A^-1*A deviation from orthogonality is 2.59D-15 for 3658 3598. Error on total polarization charges = 0.01037 SCF Done: E(RwB97XD) = -1794.99735037 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 -0.000000001 0.000001938 0.000001184 2 9 0.000000461 0.000001865 0.000001223 3 9 -0.000001496 -0.000000550 -0.000000692 4 8 -0.000000360 -0.000000364 -0.000000451 5 7 0.000001544 -0.000000358 -0.000000191 6 7 0.000001514 -0.000001016 -0.000000125 7 7 0.000002094 -0.000001508 -0.000000325 8 7 -0.000000273 0.000000369 0.000000469 9 7 -0.000000020 -0.000003218 -0.000002274 10 6 0.000002225 -0.000001740 -0.000000745 11 6 0.000001829 -0.000000605 0.000000082 12 6 0.000000914 0.000000354 0.000000446 13 6 -0.000000182 0.000000386 0.000000160 14 6 -0.000000546 0.000001287 0.000000567 15 6 -0.000001692 0.000001429 0.000000489 16 6 -0.000000294 0.000000927 0.000000675 17 6 0.000000238 0.000001189 0.000000742 18 6 0.000000161 0.000000624 0.000000200 19 6 0.000000080 -0.000002461 -0.000001042 20 6 0.000000025 -0.000000289 -0.000000325 21 6 0.000000455 -0.000000443 -0.000000006 22 6 0.000000215 -0.000000974 -0.000000544 23 6 -0.000000130 -0.000001803 -0.000001239 24 6 -0.000000597 -0.000001723 -0.000001405 25 6 -0.000000662 -0.000000845 -0.000000798 26 6 -0.000000490 0.000000516 0.000000317 27 6 -0.000000861 -0.000000005 -0.000000060 28 6 -0.000001083 0.000000110 -0.000000280 29 6 -0.000000902 0.000000692 0.000000231 30 6 -0.000000343 0.000001301 0.000000886 31 6 -0.000000043 0.000001243 0.000000785 32 1 0.000002324 -0.000002436 -0.000000999 33 1 0.000001752 -0.000000036 0.000000384 34 1 -0.000000478 -0.000000294 -0.000000331 35 1 -0.000000276 0.000001866 0.000001058 36 1 0.000000377 0.000001453 0.000001001 37 1 0.000000945 0.000000084 0.000000304 38 1 0.000000874 -0.000001146 -0.000000478 39 1 -0.000000956 -0.000002248 -0.000001660 40 1 -0.000000966 -0.000000939 -0.000000752 41 1 -0.000001018 -0.000000602 -0.000000587 42 1 -0.000001018 0.000000776 0.000000285 43 1 -0.000000064 0.000001879 0.000001163 44 1 0.000001397 0.000000936 0.000000867 45 1 0.000001256 0.000000191 0.000000455 46 1 -0.000001989 0.000000793 0.000000040 47 1 -0.000001998 0.000001907 0.000000791 48 1 -0.000001942 0.000001489 0.000000502 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003218 RMS 0.000001081 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000000673 RMS 0.000000121 Search for a local minimum. Step number 109 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 43 42 45 44 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 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= -2.96D-10 DEPred=-2.37D-10 R= 1.25D+00 Trust test= 1.25D+00 RLast= 1.08D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 -1 -1 ITU= 0 -1 -1 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 -1 ITU= 0 0 -1 -1 -1 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 ITU= 0 1 -1 0 0 0 0 0 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 0 ITU= 0 -1 0 -1 0 0 0 -1 0 0 0 -1 0 0 0 0 0 0 -1 0 Eigenvalues --- 0.00000 0.00024 0.00165 0.00386 0.00463 Eigenvalues --- 0.00603 0.00774 0.00996 0.01088 0.01337 Eigenvalues --- 0.01434 0.01717 0.01813 0.01864 0.01936 Eigenvalues --- 0.02010 0.02090 0.02140 0.02154 0.02168 Eigenvalues --- 0.02205 0.02209 0.02238 0.02251 0.02290 Eigenvalues --- 0.02304 0.02338 0.02417 0.02583 0.02619 Eigenvalues --- 0.02789 0.03062 0.03702 0.04256 0.04634 Eigenvalues --- 0.04751 0.05028 0.05298 0.05353 0.05570 Eigenvalues --- 0.05730 0.06005 0.06683 0.06792 0.07074 Eigenvalues --- 0.07869 0.08517 0.09401 0.10253 0.11224 Eigenvalues --- 0.11336 0.12981 0.13768 0.14493 0.14703 Eigenvalues --- 0.14925 0.15395 0.15722 0.15810 0.15911 Eigenvalues --- 0.15973 0.15998 0.16113 0.16294 0.16996 Eigenvalues --- 0.17458 0.18716 0.19408 0.20233 0.21123 Eigenvalues --- 0.21338 0.21912 0.21939 0.22308 0.22620 Eigenvalues --- 0.22806 0.23145 0.23777 0.24189 0.24343 Eigenvalues --- 0.24562 0.24921 0.25770 0.26436 0.27727 Eigenvalues --- 0.28360 0.29274 0.29529 0.30548 0.31034 Eigenvalues --- 0.31805 0.32466 0.33847 0.34241 0.34380 Eigenvalues --- 0.34536 0.34581 0.34752 0.35077 0.35220 Eigenvalues --- 0.35475 0.35506 0.35557 0.35652 0.35679 Eigenvalues --- 0.35812 0.35981 0.36268 0.36356 0.37118 Eigenvalues --- 0.37316 0.38445 0.39732 0.40555 0.41754 Eigenvalues --- 0.42160 0.43028 0.43750 0.44695 0.44913 Eigenvalues --- 0.45661 0.46101 0.47075 0.47673 0.47944 Eigenvalues --- 0.48370 0.49181 0.49491 0.50776 0.52286 Eigenvalues --- 0.52547 0.53153 0.53691 0.56206 0.57837 Eigenvalues --- 0.60601 0.64487 1.27481 Eigenvalue 1 is 3.82D-09 Eigenvector: D50 D52 D48 D73 D51 1 -0.28303 -0.25590 -0.21552 -0.20594 -0.19247 D13 D74 D16 D53 D75 1 -0.18932 -0.17571 -0.17077 -0.16534 -0.15329 En-DIIS/RFO-DIIS IScMMF= 0 using points: 109 108 107 106 105 RFO step: Lambda=-8.69242366D-12. DidBck=T Rises=F RFO-DIIS coefs: 0.62468 0.09971 0.29484 -0.00343 -0.01580 Iteration 1 RMS(Cart)= 0.00001863 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27539 0.00000 0.00000 0.00000 0.00000 3.27539 R2 3.24657 0.00000 0.00000 0.00000 0.00000 3.24657 R3 2.55986 0.00000 0.00000 0.00000 0.00000 2.55986 R4 2.54146 0.00000 0.00000 0.00000 0.00000 2.54146 R5 2.65406 0.00000 0.00000 0.00000 0.00000 2.65406 R6 1.84110 0.00000 0.00000 0.00000 0.00000 1.84110 R7 2.55558 0.00000 0.00000 0.00000 0.00000 2.55559 R8 2.54013 0.00000 0.00000 0.00000 0.00000 2.54013 R9 2.73568 0.00000 0.00000 0.00000 0.00000 2.73568 R10 2.49454 0.00000 0.00000 0.00000 0.00000 2.49454 R11 2.56897 0.00000 0.00000 0.00000 0.00000 2.56897 R12 2.49730 0.00000 0.00000 0.00000 0.00000 2.49730 R13 2.46222 0.00000 0.00000 0.00000 0.00000 2.46222 R14 2.60716 0.00000 0.00000 0.00000 0.00000 2.60715 R15 2.19181 0.00000 0.00000 0.00000 0.00000 2.19181 R16 2.04249 0.00000 0.00000 0.00000 0.00000 2.04248 R17 2.04181 0.00000 0.00000 0.00000 0.00000 2.04181 R18 2.93579 0.00000 0.00000 0.00000 0.00000 2.93579 R19 2.06050 0.00000 0.00000 0.00000 0.00000 2.06050 R20 2.06040 0.00000 0.00000 0.00000 0.00000 2.06040 R21 2.95522 0.00000 0.00000 0.00000 0.00000 2.95523 R22 2.88413 0.00000 0.00000 0.00000 0.00000 2.88413 R23 2.90171 0.00000 0.00000 0.00000 0.00000 2.90170 R24 2.84683 0.00000 0.00000 0.00000 0.00000 2.84683 R25 2.06379 0.00000 0.00000 0.00000 0.00000 2.06379 R26 2.06364 0.00000 0.00000 0.00000 0.00000 2.06364 R27 2.06424 0.00000 0.00000 0.00000 0.00000 2.06424 R28 2.06410 0.00000 0.00000 0.00000 0.00000 2.06410 R29 2.58135 0.00000 0.00000 0.00000 0.00000 2.58135 R30 2.04049 0.00000 0.00000 0.00000 0.00000 2.04049 R31 2.78674 0.00000 0.00000 0.00000 0.00000 2.78673 R32 2.71258 0.00000 0.00000 0.00000 0.00000 2.71258 R33 2.64609 0.00000 0.00000 0.00000 0.00000 2.64608 R34 2.64535 0.00000 0.00000 0.00000 0.00000 2.64535 R35 2.61841 0.00000 0.00000 0.00000 0.00000 2.61841 R36 2.04922 0.00000 0.00000 0.00000 0.00000 2.04922 R37 2.64503 0.00000 0.00000 0.00000 0.00000 2.64503 R38 2.04820 0.00000 0.00000 0.00000 0.00000 2.04820 R39 2.64400 0.00000 0.00000 0.00000 0.00000 2.64399 R40 2.61939 0.00000 0.00000 0.00000 0.00000 2.61939 R41 2.04843 0.00000 0.00000 0.00000 0.00000 2.04843 R42 2.04765 0.00000 0.00000 0.00000 0.00000 2.04765 R43 2.63380 0.00000 0.00000 0.00000 0.00000 2.63380 R44 2.63595 0.00000 0.00000 0.00000 0.00000 2.63595 R45 2.61785 0.00000 0.00000 0.00000 0.00000 2.61785 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61717 0.00000 0.00000 0.00000 0.00000 2.61717 R48 2.62746 0.00000 0.00000 0.00000 0.00000 2.62747 R49 2.04688 0.00000 0.00000 0.00000 0.00000 2.04688 R50 2.61597 0.00000 0.00000 0.00000 0.00000 2.61597 R51 2.04730 0.00000 0.00000 0.00000 0.00000 2.04730 A1 1.56332 0.00000 0.00000 0.00000 0.00000 1.56333 A2 1.86064 0.00000 0.00000 0.00001 0.00001 1.86064 A3 1.91280 0.00000 0.00000 0.00000 0.00000 1.91279 A4 2.11298 0.00000 0.00000 0.00000 0.00000 2.11298 A5 2.25553 0.00000 0.00000 0.00000 0.00000 2.25554 A6 1.78838 0.00000 0.00000 0.00000 0.00000 1.78838 A7 1.78572 0.00000 0.00000 0.00000 0.00000 1.78572 A8 1.95767 0.00000 0.00000 0.00000 0.00000 1.95767 A9 2.00894 0.00000 0.00000 0.00000 0.00000 2.00894 A10 2.12277 0.00000 0.00000 0.00000 0.00000 2.12277 A11 2.15146 0.00000 0.00000 0.00000 0.00000 2.15146 A12 1.92894 0.00000 0.00000 0.00000 0.00000 1.92894 A13 2.14437 0.00000 0.00000 0.00000 0.00000 2.14437 A14 2.20985 0.00000 0.00000 0.00000 0.00000 2.20985 A15 1.95449 0.00000 0.00000 0.00000 0.00000 1.95449 A16 1.90065 0.00000 0.00000 0.00000 0.00000 1.90065 A17 1.86028 0.00000 0.00000 0.00000 0.00000 1.86027 A18 1.93133 0.00000 0.00000 0.00000 0.00000 1.93134 A19 1.91787 0.00000 0.00000 0.00000 0.00000 1.91787 A20 1.89709 0.00000 0.00000 0.00000 0.00000 1.89709 A21 1.91354 0.00000 0.00000 0.00000 0.00000 1.91354 A22 1.92945 0.00000 0.00000 0.00000 0.00000 1.92945 A23 1.86964 0.00000 0.00000 0.00000 0.00000 1.86964 A24 1.91501 0.00000 0.00000 0.00000 0.00000 1.91501 A25 1.90809 0.00000 0.00000 0.00000 0.00000 1.90809 A26 1.92754 0.00000 0.00000 0.00000 0.00000 1.92754 A27 1.94412 0.00000 0.00000 0.00000 0.00000 1.94413 A28 1.92663 0.00000 0.00000 0.00000 0.00000 1.92663 A29 1.88490 0.00000 0.00000 0.00000 0.00000 1.88489 A30 1.91484 0.00000 0.00000 0.00000 0.00000 1.91483 A31 1.90222 0.00000 0.00000 0.00000 0.00000 1.90222 A32 1.88995 0.00000 0.00000 0.00000 0.00000 1.88995 A33 1.92285 0.00000 0.00000 0.00000 0.00000 1.92285 A34 1.92531 0.00000 0.00000 0.00000 0.00000 1.92531 A35 1.92877 0.00000 0.00000 0.00000 0.00000 1.92877 A36 1.89867 0.00000 0.00000 0.00000 0.00000 1.89867 A37 1.89667 0.00000 0.00000 0.00000 0.00000 1.89667 A38 1.89083 0.00000 0.00000 0.00000 0.00000 1.89083 A39 1.98477 0.00000 0.00000 0.00000 0.00000 1.98478 A40 2.14639 0.00000 0.00000 0.00000 0.00000 2.14639 A41 2.15193 0.00000 0.00000 0.00000 0.00000 2.15193 A42 1.92595 0.00000 0.00000 0.00000 0.00000 1.92595 A43 2.10973 0.00000 0.00000 0.00000 0.00000 2.10973 A44 2.24728 0.00000 0.00000 0.00000 0.00000 2.24729 A45 1.99295 0.00000 0.00000 0.00000 0.00000 1.99295 A46 2.08175 0.00000 0.00000 0.00000 0.00000 2.08175 A47 2.20844 0.00000 0.00000 0.00000 0.00000 2.20844 A48 2.11336 0.00000 0.00000 0.00000 0.00000 2.11336 A49 2.09043 0.00000 0.00000 0.00000 0.00000 2.09043 A50 2.07939 0.00000 0.00000 0.00000 0.00000 2.07939 A51 2.10630 0.00000 0.00000 0.00000 0.00000 2.10630 A52 2.10029 0.00000 0.00000 0.00000 0.00000 2.10029 A53 2.07645 0.00000 0.00000 0.00000 0.00000 2.07645 A54 2.08794 0.00000 0.00000 0.00000 0.00000 2.08794 A55 2.09921 0.00000 0.00000 0.00000 0.00000 2.09922 A56 2.09599 0.00000 0.00000 0.00000 0.00000 2.09599 A57 2.09185 0.00000 0.00000 0.00000 0.00000 2.09185 A58 2.09286 0.00000 0.00000 0.00000 0.00000 2.09286 A59 2.09847 0.00000 0.00000 0.00000 0.00000 2.09847 A60 2.08788 0.00000 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Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000066 0.000006 NO RMS Displacement 0.000019 0.000004 NO Predicted change in Energy=-1.433213D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992902 7.927715 6.677259 2 9 0 -2.007049 10.812301 2.835625 3 9 0 2.412074 9.469494 -0.000074 4 8 0 1.072978 8.393450 4.471226 5 7 0 1.117239 11.169702 5.084436 6 7 0 2.151736 10.906565 5.914765 7 7 0 2.699663 12.550832 4.462367 8 7 0 -0.511394 7.358179 6.486224 9 7 0 3.789823 4.281888 11.978557 10 6 0 3.071496 11.759323 5.503198 11 6 0 1.464080 12.145298 4.227272 12 6 0 -0.104905 10.396153 5.145304 13 6 0 -0.064495 9.169029 4.193434 14 6 0 -1.365207 8.319446 4.372166 15 6 0 -1.373769 7.104238 3.433547 16 6 0 -1.499392 7.859314 5.800364 17 6 0 -2.209262 7.235680 8.040550 18 6 0 -0.890950 7.007105 7.765329 19 6 0 2.997872 4.744241 11.268407 20 6 0 0.109684 6.428971 8.681387 21 6 0 -0.108372 6.398476 10.064216 22 6 0 0.832855 5.843632 10.916349 23 6 0 2.017523 5.316163 10.389600 24 6 0 2.251266 5.348882 9.010509 25 6 0 1.300579 5.902558 8.167320 26 6 0 0.062452 9.652385 2.751355 27 6 0 1.187994 9.325482 1.997152 28 6 0 1.313281 9.799705 0.701585 29 6 0 0.352954 10.600271 0.105808 30 6 0 -0.775605 10.932557 0.846846 31 6 0 -0.899281 10.457725 2.141278 32 1 0 4.042565 11.816653 5.974309 33 1 0 0.794630 12.524680 3.468762 34 1 0 0.904677 7.946542 5.320428 35 1 0 -2.219808 8.957035 4.135846 36 1 0 -2.757776 7.022068 8.945771 37 1 0 -1.011533 6.825622 10.485840 38 1 0 0.658288 5.825498 11.985907 39 1 0 3.169967 4.940361 8.605400 40 1 0 1.475378 5.924204 7.098162 41 1 0 1.961314 8.705482 2.430175 42 1 0 0.485465 10.953808 -0.909421 43 1 0 -1.558940 11.555812 0.432521 44 1 0 -0.946231 11.045182 4.900686 45 1 0 -0.210309 10.061457 6.177609 46 1 0 -0.494596 6.482323 3.614678 47 1 0 -2.270377 6.502882 3.599954 48 1 0 -1.365045 7.426643 2.389973 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.904171 0.000000 3 F 8.727979 5.419683 0.000000 4 O 4.649180 4.244125 4.789944 0.000000 5 N 5.471821 3.866013 5.515391 2.843512 0.000000 6 N 5.993517 5.175469 6.092476 3.092454 1.352358 7 N 7.660565 5.274649 5.430537 4.464304 2.190561 8 N 2.553184 5.243550 7.421346 2.764460 4.375518 9 N 9.348860 12.642913 13.126198 8.980324 10.105127 10 C 7.268876 5.814156 5.997013 4.048227 2.083779 11 C 6.607203 3.970176 5.092060 3.780058 1.344179 12 C 4.096413 3.020918 5.802482 2.419217 1.447660 13 C 4.035569 2.884008 4.879465 1.404470 2.488588 14 C 2.848912 2.997874 5.891260 2.441318 3.846274 15 C 3.717711 3.808975 5.631767 2.953882 5.045647 16 C 1.733262 4.215154 7.178950 2.944316 4.279950 17 C 1.718012 6.318572 9.539303 4.985339 5.939759 18 C 2.539610 6.326703 8.790609 4.078000 5.342960 19 C 8.191613 11.531800 12.233145 7.951328 9.113991 20 C 3.986076 7.607042 9.482276 4.744742 6.035541 21 C 4.704313 8.679825 10.820062 6.054507 7.004637 22 C 6.078627 9.902062 11.610732 6.935333 7.903107 23 C 6.760624 10.171885 11.196032 6.737137 7.951049 24 C 6.292513 9.279622 9.909384 5.591319 7.112102 25 C 4.975492 7.966991 8.981357 4.462898 6.105783 26 C 5.265206 2.373887 3.622780 2.358821 2.976254 27 C 6.429390 3.622426 2.346918 2.646309 3.596870 28 C 7.599753 4.074809 1.344884 4.030570 4.596162 29 C 7.843550 3.614757 2.351562 4.944225 5.069035 30 C 6.923814 2.342255 3.608203 4.795878 4.647178 31 C 5.599940 1.354619 4.065348 3.685063 3.638055 32 H 8.069435 6.888969 6.622757 4.774518 3.125372 33 H 6.765496 3.344026 4.897255 4.260219 2.133177 34 H 4.127041 4.781733 5.735798 0.974268 3.238771 35 H 2.848851 2.275490 6.230793 3.357461 4.114803 36 H 2.453900 7.229339 10.618163 6.047886 6.865021 37 H 4.432349 8.683919 11.343083 6.555826 7.251060 38 H 6.777333 10.756388 12.649830 7.952156 8.740793 39 H 7.114982 9.724787 9.754057 5.780362 7.444163 40 H 4.914951 7.361386 7.989457 3.627657 5.630151 41 H 6.571674 4.511206 2.587085 2.247752 3.718862 42 H 8.877725 4.500891 2.596521 5.987651 6.030926 43 H 7.363158 2.555097 4.506530 5.765298 5.380644 44 H 4.130821 2.333247 6.146418 3.360554 2.075374 45 H 3.541939 3.867932 6.737290 2.709394 2.045878 46 H 4.208337 4.652220 5.517096 2.615983 5.170079 47 H 3.467275 4.384591 6.609564 3.938450 5.954733 48 H 4.613222 3.474688 4.914488 3.348176 5.237590 6 7 8 9 10 6 N 0.000000 7 N 2.261261 0.000000 8 N 4.473239 6.431993 0.000000 9 N 9.129034 11.227511 7.624288 0.000000 10 C 1.320054 1.359440 5.759644 9.917576 0.000000 11 C 2.203398 1.321512 5.649944 11.283826 2.088241 12 C 2.438241 3.602034 3.345532 9.962254 3.475032 13 C 3.300559 4.376013 2.955635 9.967350 4.273119 14 C 4.630517 5.868214 2.474322 10.036603 5.726807 15 C 5.748332 6.878715 3.182297 10.375237 6.761188 16 C 4.757053 6.436819 1.302950 8.885035 6.015928 17 C 6.083803 8.071665 2.305144 7.760272 7.401885 18 C 5.280938 7.384780 1.379647 6.862051 6.588003 19 C 8.206806 10.361177 6.482044 1.159858 9.080442 20 C 5.645620 7.873075 2.463313 5.387460 6.876472 21 C 6.530613 8.781644 3.726324 4.831208 7.723544 22 C 7.237995 9.493439 4.871023 3.508703 8.325209 23 C 7.162035 9.377518 5.079527 2.595296 8.154881 24 C 6.362497 8.529639 4.247538 3.509266 7.353078 25 C 5.553247 7.738453 2.868477 4.832023 6.673483 26 C 3.993149 4.275914 4.420624 11.308262 4.589790 27 C 4.333164 4.331894 5.187482 11.481978 4.665139 28 C 5.394942 4.861506 6.538542 12.796472 5.476031 29 C 6.088794 5.318960 7.208880 13.881506 6.153511 30 C 5.852675 5.269564 6.681958 13.747347 6.096339 31 C 4.873332 4.766650 5.351280 12.526002 5.363183 32 H 2.099296 2.151365 6.393636 9.637820 1.080836 33 H 3.231557 2.148741 6.124010 12.220123 3.147828 34 H 3.266516 5.015749 1.926267 8.129234 4.389284 35 H 5.106429 6.101082 3.316518 10.930727 6.141691 36 H 6.955546 8.969492 3.347921 7.718642 8.262766 37 H 6.896020 9.101277 4.065795 5.634874 8.114139 38 H 8.056450 10.295678 5.827846 3.491318 9.113691 39 H 6.623586 8.677855 4.887655 3.492277 7.492102 40 H 5.165443 7.235917 2.525473 5.645540 6.256206 41 H 4.125941 4.411540 4.937715 10.680975 4.472351 42 H 7.024828 6.025717 8.283588 14.883994 6.961185 43 H 6.651739 5.946884 7.440752 14.657087 6.869798 44 H 3.262663 3.968835 4.036955 10.875138 4.124942 45 H 2.522409 4.196068 2.737445 9.113478 3.756038 46 H 5.645121 6.910042 3.002196 9.651562 6.643060 47 H 6.656265 7.875454 3.486561 10.576381 7.732278 48 H 6.074682 6.861048 4.184815 11.331510 6.938817 11 12 13 14 15 11 C 0.000000 12 C 2.522698 0.000000 13 C 3.346022 1.553552 0.000000 14 C 4.760567 2.549277 1.563838 0.000000 15 C 5.839150 3.921330 2.560271 1.535516 0.000000 16 C 5.443017 2.968038 2.521211 1.506478 2.487517 17 C 7.220725 4.774867 4.810215 3.917144 4.683994 18 C 6.668211 4.355231 4.256216 3.668884 4.359688 19 C 10.329848 8.891779 8.888874 8.909360 9.277169 20 C 7.372241 5.318691 5.261177 4.931388 5.495129 21 C 8.340773 6.338544 6.491839 6.137524 6.787128 22 C 9.211579 7.410115 7.553879 7.333994 7.902572 23 C 9.215078 7.603528 7.587611 7.528086 7.942591 24 C 8.348070 6.779844 6.569663 6.589184 6.879292 25 C 7.383936 5.594672 5.322126 5.229814 5.568193 26 C 3.218308 2.512407 1.526217 2.538102 3.003526 27 C 3.605692 3.567742 2.533152 3.629275 3.682362 28 C 4.237336 4.702514 3.806446 4.778978 4.685019 29 C 4.539622 5.064367 4.351023 5.133814 5.126175 30 C 4.232518 4.383413 3.849072 4.427624 4.658846 31 C 3.575576 3.107893 2.562996 3.125090 3.625048 32 H 3.131890 4.461679 5.200901 6.636363 7.615708 33 H 1.080477 2.854922 3.538875 4.813006 5.838183 34 H 4.374640 2.655281 1.924548 2.488098 3.075892 35 H 4.872824 2.750069 2.166479 1.092112 2.154498 36 H 8.144678 5.732863 5.869234 4.953817 5.683910 37 H 8.578886 6.487834 6.781063 6.303460 7.067084 38 H 10.039203 8.262397 8.510244 8.263375 8.882978 39 H 8.601696 7.243115 6.914392 7.064438 7.216368 40 H 6.851580 5.129257 4.619258 4.608379 4.789522 41 H 3.912688 3.807828 2.725409 3.871187 3.833212 42 H 5.363110 6.108945 5.433877 6.185468 6.094039 43 H 4.887359 5.066493 4.698357 5.102195 5.371867 44 H 2.733741 1.090370 2.190346 2.807937 4.226858 45 H 3.309046 1.090315 2.180514 2.761887 4.198650 46 H 6.023368 4.220514 2.781786 2.169510 1.092032 47 H 6.795334 4.715394 3.510908 2.171532 1.092349 48 H 5.800458 4.242380 2.824856 2.173979 1.092277 16 17 18 19 20 16 C 0.000000 17 C 2.431310 0.000000 18 C 2.226555 1.365994 0.000000 19 C 7.734892 6.613666 5.702197 0.000000 20 C 3.596568 2.537511 1.474677 4.227602 0.000000 21 C 4.716930 3.034778 2.503546 3.719586 1.400248 22 C 5.972910 4.411632 3.775461 2.453549 2.420878 23 C 6.316438 5.202720 4.266767 1.435438 2.792164 24 C 5.538477 4.939345 3.764797 2.453796 2.421009 25 C 4.155865 3.756630 2.486849 3.720114 1.399860 26 C 3.866641 6.243134 5.748601 10.258983 6.749660 27 C 4.882224 7.240945 6.555055 10.498552 7.364207 28 C 6.137898 8.534807 7.909091 11.834412 8.745727 29 C 6.585742 8.991415 8.551397 12.879918 9.539365 30 C 5.874183 8.214112 7.955368 12.694224 9.079981 31 C 4.527779 6.848287 6.598242 11.451471 7.747381 32 H 6.812054 8.021222 7.118924 8.895947 7.198816 33 H 5.697766 7.609082 7.193420 11.234944 8.049738 34 H 2.453058 4.195354 3.175587 7.072104 3.772411 35 H 2.120049 4.267304 4.329114 9.790058 5.699086 36 H 3.489713 1.079779 2.208779 6.611400 2.940066 37 H 4.822884 2.753570 2.729223 4.584745 2.161135 38 H 6.859514 5.077135 4.648614 2.675365 3.403674 39 H 6.179921 5.875683 4.633379 2.675759 3.403978 40 H 3.778649 4.023013 2.686502 4.593609 2.150933 41 H 4.904146 7.143551 6.283610 9.740648 6.905700 42 H 7.650932 10.059225 9.629240 13.898576 10.611266 43 H 6.517774 8.773173 8.654884 13.585966 9.854573 44 H 3.356362 5.095714 4.951293 9.788038 6.059544 45 H 2.579434 3.930824 3.509015 8.030033 4.423376 46 H 2.771812 4.805826 4.202427 8.590566 5.102896 47 H 2.697430 4.501068 4.416719 9.468497 5.611695 48 H 3.440352 5.716484 5.412507 10.249728 6.538507 21 22 23 24 25 21 C 0.000000 22 C 1.385601 0.000000 23 C 2.407635 1.399688 0.000000 24 C 2.789235 2.426704 1.399142 0.000000 25 C 2.414393 2.789158 2.407571 1.386120 0.000000 26 C 8.005938 9.042524 8.998217 7.904938 6.702748 27 C 8.679024 9.581309 9.337876 8.132101 7.056915 28 C 10.062223 10.964613 10.698399 9.472479 8.421705 29 C 10.818401 11.820479 11.681137 10.510678 9.378404 30 C 10.293833 11.396455 11.419702 10.343344 9.121445 31 C 8.937337 10.064394 10.147818 9.122091 7.867789 32 H 7.957026 8.390648 8.114922 7.366092 6.877812 33 H 9.046867 10.005219 10.067580 9.182854 8.135411 34 H 5.091788 5.978438 5.818403 4.709334 3.526953 35 H 6.793376 8.061467 8.385723 7.534693 6.162445 36 H 2.942640 4.261985 5.272403 5.281499 4.281300 37 H 1.084398 2.133403 3.385692 3.873398 3.401976 38 H 2.146850 1.083862 2.157577 3.408480 3.872994 39 H 3.873209 3.408589 2.157017 1.083981 2.147638 40 H 3.395685 3.872710 3.390752 2.142444 1.083569 41 H 8.239202 9.026558 8.651189 7.392673 6.419328 42 H 11.896403 12.887335 12.719989 11.529885 10.419537 43 H 11.021426 12.176220 12.282822 11.252800 9.998162 44 H 6.996852 8.149201 8.469573 7.717672 6.493507 45 H 5.341679 6.429144 6.724724 6.024369 4.851615 46 H 6.461636 7.448789 7.319169 6.159499 4.928015 47 H 6.817027 7.974603 8.117492 7.145003 5.828632 48 H 7.844130 8.946272 8.938117 7.824723 6.542639 26 27 28 29 30 26 C 0.000000 27 C 1.393748 0.000000 28 C 2.405792 1.385308 0.000000 29 C 2.825208 2.428901 1.384948 0.000000 30 C 2.443018 2.785968 2.380735 1.390395 0.000000 31 C 1.394882 2.378963 2.720502 2.394065 1.384310 32 H 5.559927 5.492930 6.270462 7.037905 7.091352 33 H 3.049727 3.543337 3.918132 3.899729 3.446004 34 H 3.196776 3.609143 4.993485 5.876984 5.634942 35 H 2.758448 4.040159 4.998696 5.055743 4.099504 36 H 7.296783 8.316136 9.604966 10.031207 9.209425 37 H 8.304594 9.118390 10.487210 11.129010 10.480114 38 H 10.013842 10.597439 11.981622 12.807359 12.337616 39 H 8.132014 8.174744 9.462072 10.593073 10.567361 40 H 5.898340 6.137718 7.480774 8.486368 8.320425 41 H 2.146033 1.081634 2.145996 3.402900 3.867495 42 H 3.908187 3.404873 2.147690 1.083161 2.162227 43 H 3.410123 3.868861 3.377271 2.162207 1.083386 44 H 2.752625 3.992843 4.928393 4.987653 4.058992 45 H 3.461352 4.469131 5.690051 6.121630 5.430968 46 H 3.332405 3.678458 4.770697 5.476130 5.248280 47 H 4.010185 4.743035 5.666762 5.989952 5.425493 48 H 2.668758 3.205918 3.956704 4.270930 3.875578 31 32 33 34 35 31 C 0.000000 32 H 6.400051 0.000000 33 H 2.983932 4.162709 0.000000 34 H 4.434783 5.025103 4.939648 0.000000 35 H 2.823857 7.125635 4.718043 3.490950 0.000000 36 H 7.845946 8.835286 8.537912 5.235582 5.212378 37 H 9.101456 8.414762 9.218507 5.622259 6.806267 38 H 10.990918 9.137099 10.836945 6.999153 8.928237 39 H 9.422577 7.414004 9.463042 4.995969 8.072190 40 H 7.124782 6.524910 7.563216 2.752433 5.623857 41 H 3.367019 5.154791 4.126268 3.169548 4.522651 42 H 3.386795 7.796358 4.661728 6.930398 6.063030 43 H 2.135602 7.883927 3.961913 6.556514 4.572199 44 H 2.821638 5.161000 2.696278 3.633678 2.562682 45 H 4.113841 4.605321 3.796738 2.539846 3.070282 46 H 4.258932 7.389774 6.180087 2.647921 3.061400 47 H 4.432655 8.586441 6.758220 3.889107 2.512490 48 H 3.076726 7.833384 5.640741 3.742927 2.474023 36 37 38 39 40 36 H 0.000000 37 H 2.336615 0.000000 38 H 4.726912 2.457387 0.000000 39 H 6.291859 4.957338 4.303467 0.000000 40 H 4.747479 4.298097 4.956554 2.472114 0.000000 41 H 8.219287 8.790075 10.064998 7.332829 5.455432 42 H 11.095134 12.212080 13.878722 11.571513 9.507798 43 H 9.719438 11.124009 13.085615 11.529211 9.238661 44 H 5.985805 7.000207 8.945387 8.242380 6.075978 45 H 4.836341 5.447333 7.241141 6.598943 4.561339 46 H 5.816688 6.899126 8.475732 6.380750 4.040663 47 H 5.393039 7.007444 8.908430 7.556011 5.157810 48 H 6.714303 8.125839 9.936775 8.085757 5.700208 41 42 43 44 45 41 H 0.000000 42 H 4.287890 0.000000 43 H 4.950474 2.518494 0.000000 44 H 4.475649 5.984601 4.538794 0.000000 45 H 4.538488 7.176795 6.087524 1.771957 0.000000 46 H 3.518092 6.436006 6.082700 4.762087 4.411308 47 H 4.911928 6.909405 6.005904 4.906909 4.853004 48 H 3.563945 5.172164 4.573756 4.424128 4.756243 46 47 48 46 H 0.000000 47 H 1.775962 0.000000 48 H 1.774634 1.771163 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2319117 0.0729734 0.0655471 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.4783788418 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4359225755 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-13308.chk" B after Tr= 0.000016 0.000006 -0.000008 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 6.22D-15 for 1837. Iteration 1 A*A^-1 deviation from orthogonality is 2.15D-15 for 1639 136. Iteration 1 A^-1*A deviation from unit magnitude is 6.44D-15 for 1837. Iteration 1 A^-1*A deviation from orthogonality is 1.94D-15 for 3670 3559. Error on total polarization charges = 0.01037 SCF Done: E(RwB97XD) = -1794.99735037 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 0.000000025 0.000001998 0.000001436 2 9 0.000000740 0.000001651 0.000000992 3 9 -0.000001123 -0.000000765 -0.000000887 4 8 0.000000231 -0.000000666 -0.000001331 5 7 0.000001788 0.000000538 0.000000098 6 7 0.000001585 -0.000001438 -0.000001330 7 7 0.000002889 -0.000001340 0.000000086 8 7 0.000000433 0.000000478 0.000000457 9 7 0.000000449 -0.000003336 -0.000001326 10 6 0.000002252 -0.000001559 -0.000000011 11 6 0.000000265 -0.000001657 -0.000000503 12 6 0.000001125 0.000001448 0.000001164 13 6 -0.000000287 -0.000000327 0.000000095 14 6 -0.000000431 0.000001876 0.000000315 15 6 -0.000001955 0.000001504 -0.000000011 16 6 -0.000001191 0.000001430 0.000000169 17 6 0.000000720 0.000000963 0.000000141 18 6 -0.000001141 0.000000123 0.000002028 19 6 -0.000000543 -0.000002617 -0.000002291 20 6 -0.000000481 -0.000000066 -0.000000131 21 6 0.000000058 -0.000000098 0.000000595 22 6 0.000000071 -0.000001302 0.000000022 23 6 -0.000000221 -0.000001421 -0.000000790 24 6 0.000000071 -0.000001686 -0.000001840 25 6 0.000000032 -0.000001650 -0.000001345 26 6 -0.000000528 0.000000399 0.000000108 27 6 -0.000000888 -0.000000176 -0.000000450 28 6 -0.000001380 0.000000197 0.000000253 29 6 -0.000001220 0.000000483 0.000000069 30 6 -0.000000121 0.000001720 0.000000734 31 6 -0.000000220 0.000001552 0.000001194 32 1 0.000002449 -0.000002425 -0.000000831 33 1 0.000001456 0.000000342 0.000000463 34 1 -0.000001292 -0.000000287 -0.000000139 35 1 -0.000000307 0.000001771 0.000001124 36 1 0.000000843 0.000001625 0.000000760 37 1 0.000001200 0.000000072 0.000000225 38 1 0.000000767 -0.000001035 -0.000000433 39 1 -0.000000841 -0.000002204 -0.000001819 40 1 -0.000000799 -0.000000844 -0.000000694 41 1 -0.000000988 -0.000000837 -0.000000652 42 1 -0.000001079 0.000000843 0.000000269 43 1 -0.000000039 0.000001977 0.000001257 44 1 0.000002114 0.000000302 0.000001098 45 1 0.000000755 0.000000340 0.000000509 46 1 -0.000001628 0.000000532 0.000000104 47 1 -0.000001676 0.000002152 0.000000699 48 1 -0.000001942 0.000001421 0.000000351 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003336 RMS 0.000001172 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000001650 RMS 0.000000375 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 43 42 45 44 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 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= 1.99D-10 DEPred=-1.43D-11 R=-1.39D+01 Trust test=-1.39D+01 RLast= 7.03D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 -1 ITU= -1 0 -1 -1 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 ITU= -1 0 0 -1 -1 -1 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 ITU= -1 0 1 -1 0 0 0 0 0 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 ITU= 0 0 -1 0 -1 0 0 0 -1 0 0 0 -1 0 0 0 0 0 0 -1 Eigenvalues --- 0.00000 0.00060 0.00250 0.00398 0.00618 Eigenvalues --- 0.00671 0.00864 0.01019 0.01103 0.01366 Eigenvalues --- 0.01546 0.01714 0.01841 0.01901 0.01973 Eigenvalues --- 0.01988 0.02068 0.02112 0.02140 0.02165 Eigenvalues --- 0.02202 0.02227 0.02229 0.02257 0.02307 Eigenvalues --- 0.02313 0.02334 0.02516 0.02595 0.02709 Eigenvalues --- 0.02762 0.03139 0.03320 0.04135 0.04444 Eigenvalues --- 0.04560 0.04898 0.05059 0.05354 0.05496 Eigenvalues --- 0.05672 0.05895 0.06152 0.06550 0.07178 Eigenvalues --- 0.08034 0.08222 0.08982 0.09222 0.10965 Eigenvalues --- 0.12114 0.12899 0.14188 0.14513 0.14785 Eigenvalues --- 0.15274 0.15386 0.15739 0.15793 0.15879 Eigenvalues --- 0.15981 0.15988 0.16029 0.16493 0.17600 Eigenvalues --- 0.18042 0.19187 0.19352 0.20984 0.21131 Eigenvalues --- 0.21544 0.21817 0.22136 0.22255 0.22588 Eigenvalues --- 0.22815 0.23243 0.23730 0.24257 0.24465 Eigenvalues --- 0.24644 0.25276 0.26104 0.26391 0.28354 Eigenvalues --- 0.28748 0.29499 0.30084 0.30367 0.31355 Eigenvalues --- 0.31823 0.32792 0.33197 0.33825 0.34055 Eigenvalues --- 0.34542 0.34633 0.34718 0.35068 0.35454 Eigenvalues --- 0.35494 0.35526 0.35551 0.35586 0.35692 Eigenvalues --- 0.35873 0.36094 0.36291 0.36533 0.37173 Eigenvalues --- 0.37712 0.38896 0.39688 0.39929 0.41381 Eigenvalues --- 0.42189 0.42949 0.43227 0.43830 0.44757 Eigenvalues --- 0.45522 0.45773 0.46277 0.47282 0.47360 Eigenvalues --- 0.47970 0.48866 0.49239 0.50501 0.51629 Eigenvalues --- 0.52157 0.53100 0.53579 0.55367 0.58443 Eigenvalues --- 0.62194 0.63271 1.28138 Eigenvalue 1 is 8.72D-08 Eigenvector: A85 D76 D75 D67 D74 1 0.32598 -0.28885 -0.28544 0.19357 -0.19012 D73 D68 D65 D66 D16 1 -0.18671 0.17507 0.17077 0.15228 -0.14596 En-DIIS/RFO-DIIS IScMMF= 0 using points: 110 109 108 107 106 RFO step: Lambda=-6.87537717D-11. DidBck=T Rises=F RFO-DIIS coefs: 0.06058 0.19141 -0.01606 0.74919 0.01488 Iteration 1 RMS(Cart)= 0.00005738 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27539 0.00000 0.00000 0.00000 0.00000 3.27540 R2 3.24657 0.00000 0.00000 0.00000 0.00000 3.24657 R3 2.55986 0.00000 0.00000 0.00000 0.00000 2.55986 R4 2.54146 0.00000 0.00000 0.00000 0.00001 2.54147 R5 2.65406 0.00000 0.00000 0.00000 0.00000 2.65407 R6 1.84110 0.00000 0.00000 0.00000 0.00000 1.84110 R7 2.55559 0.00000 0.00000 0.00000 -0.00001 2.55558 R8 2.54013 0.00000 0.00000 0.00000 0.00000 2.54013 R9 2.73568 0.00000 0.00000 0.00000 0.00000 2.73568 R10 2.49454 0.00000 0.00000 0.00000 0.00000 2.49454 R11 2.56897 0.00000 0.00000 0.00000 0.00000 2.56897 R12 2.49730 0.00000 0.00000 0.00000 0.00001 2.49730 R13 2.46222 0.00000 0.00000 0.00000 0.00000 2.46222 R14 2.60715 0.00000 0.00000 0.00000 0.00000 2.60715 R15 2.19181 0.00000 0.00000 0.00000 0.00000 2.19182 R16 2.04248 0.00000 0.00000 0.00000 0.00000 2.04249 R17 2.04181 0.00000 0.00000 0.00000 0.00000 2.04181 R18 2.93579 0.00000 0.00000 0.00000 0.00001 2.93579 R19 2.06050 0.00000 0.00000 0.00000 -0.00001 2.06049 R20 2.06040 0.00000 0.00000 0.00000 0.00000 2.06039 R21 2.95523 0.00000 0.00000 0.00000 0.00000 2.95522 R22 2.88413 0.00000 0.00000 0.00000 0.00000 2.88413 R23 2.90170 0.00000 0.00000 0.00000 0.00000 2.90170 R24 2.84683 0.00000 0.00000 0.00000 0.00001 2.84684 R25 2.06379 0.00000 0.00000 0.00000 0.00000 2.06380 R26 2.06364 0.00000 0.00000 0.00000 0.00000 2.06364 R27 2.06424 0.00000 0.00000 0.00000 0.00000 2.06424 R28 2.06410 0.00000 0.00000 0.00000 0.00000 2.06410 R29 2.58135 0.00000 0.00000 0.00000 0.00000 2.58135 R30 2.04049 0.00000 0.00000 0.00000 0.00000 2.04048 R31 2.78673 0.00000 0.00000 0.00000 0.00000 2.78674 R32 2.71258 0.00000 0.00000 0.00000 0.00000 2.71259 R33 2.64608 0.00000 0.00000 0.00000 0.00000 2.64608 R34 2.64535 0.00000 0.00000 0.00000 0.00000 2.64535 R35 2.61841 0.00000 0.00000 0.00001 0.00001 2.61841 R36 2.04922 0.00000 0.00000 0.00000 0.00000 2.04921 R37 2.64503 0.00000 0.00000 0.00000 0.00000 2.64502 R38 2.04820 0.00000 0.00000 0.00000 0.00000 2.04820 R39 2.64399 0.00000 0.00000 0.00000 0.00000 2.64400 R40 2.61939 0.00000 0.00000 0.00000 0.00000 2.61939 R41 2.04843 0.00000 0.00000 0.00000 0.00000 2.04843 R42 2.04765 0.00000 0.00000 0.00000 0.00000 2.04765 R43 2.63380 0.00000 0.00000 0.00001 0.00001 2.63381 R44 2.63595 0.00000 0.00000 0.00000 0.00000 2.63594 R45 2.61785 0.00000 0.00000 0.00000 0.00000 2.61785 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61717 0.00000 0.00000 0.00000 0.00000 2.61718 R48 2.62747 0.00000 0.00000 0.00000 0.00000 2.62746 R49 2.04688 0.00000 0.00000 0.00000 0.00000 2.04688 R50 2.61597 0.00000 0.00000 0.00000 0.00000 2.61597 R51 2.04730 0.00000 0.00000 0.00000 0.00000 2.04730 A1 1.56333 0.00000 0.00000 0.00000 0.00000 1.56332 A2 1.86064 0.00000 -0.00001 -0.00001 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-0.00873 D124 -3.13978 0.00000 0.00000 0.00000 0.00000 -3.13978 Item Value Threshold Converged? Maximum Force 0.000002 0.000002 NO RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000178 0.000006 NO RMS Displacement 0.000057 0.000004 NO Predicted change in Energy=-1.119785D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992909 7.927636 6.677203 2 9 0 -2.007039 10.812346 2.835680 3 9 0 2.411987 9.469492 -0.000151 4 8 0 1.072987 8.393423 4.471183 5 7 0 1.117269 11.169657 5.084463 6 7 0 2.151757 10.906497 5.914791 7 7 0 2.699714 12.550775 4.462416 8 7 0 -0.511381 7.358158 6.486204 9 7 0 3.789814 4.281958 11.978620 10 6 0 3.071529 11.759250 5.503240 11 6 0 1.464121 12.145260 4.227314 12 6 0 -0.104882 10.396117 5.145322 13 6 0 -0.064485 9.169016 4.193417 14 6 0 -1.365194 8.319429 4.372137 15 6 0 -1.373756 7.104241 3.433494 16 6 0 -1.499380 7.859276 5.800332 17 6 0 -2.209270 7.235616 8.040499 18 6 0 -0.890945 7.007085 7.765307 19 6 0 2.997869 4.744326 11.268470 20 6 0 0.109685 6.428982 8.681390 21 6 0 -0.108382 6.398513 10.064216 22 6 0 0.832842 5.843691 10.916372 23 6 0 2.017518 5.316219 10.389645 24 6 0 2.251274 5.348915 9.010554 25 6 0 1.300593 5.902573 8.167345 26 6 0 0.062438 9.652396 2.751344 27 6 0 1.187957 9.325480 1.997105 28 6 0 1.313219 9.799721 0.701544 29 6 0 0.352891 10.600314 0.105801 30 6 0 -0.775637 10.932619 0.846876 31 6 0 -0.899292 10.457766 2.141304 32 1 0 4.042599 11.816559 5.974354 33 1 0 0.794677 12.524661 3.468807 34 1 0 0.904686 7.946517 5.320387 35 1 0 -2.219794 8.957026 4.135827 36 1 0 -2.757787 7.021994 8.945715 37 1 0 -1.011544 6.825669 10.485824 38 1 0 0.658270 5.825589 11.985929 39 1 0 3.169984 4.940398 8.605464 40 1 0 1.475404 5.924206 7.098190 41 1 0 1.961275 8.705454 2.430095 42 1 0 0.485382 10.953862 -0.909426 43 1 0 -1.558968 11.555899 0.432583 44 1 0 -0.946204 11.045156 4.900729 45 1 0 -0.210277 10.061397 6.177620 46 1 0 -0.494573 6.482327 3.614590 47 1 0 -2.270355 6.502872 3.599901 48 1 0 -1.365052 7.426673 2.389928 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.904161 0.000000 3 F 8.727959 5.419685 0.000000 4 O 4.649193 4.244127 4.789955 0.000000 5 N 5.471844 3.866005 5.515447 2.843509 0.000000 6 N 5.993536 5.175459 6.092556 3.092457 1.352355 7 N 7.660591 5.274650 5.430616 4.464291 2.190562 8 N 2.553187 5.243542 7.421362 2.764473 4.375489 9 N 9.348867 12.642896 13.126304 8.980362 10.105062 10 C 7.268897 5.814152 5.997108 4.048222 2.083777 11 C 6.607225 3.970171 5.092116 3.780044 1.344177 12 C 4.096432 3.020910 5.802513 2.419219 1.447660 13 C 4.035577 2.884007 4.879468 1.404472 2.488588 14 C 2.848910 2.997882 5.891234 2.441314 3.846274 15 C 3.717699 3.808999 5.631712 2.953869 5.045642 16 C 1.733264 4.215151 7.178940 2.944320 4.279946 17 C 1.718010 6.318547 9.539301 4.985353 5.939755 18 C 2.539613 6.326681 8.790628 4.078016 5.342925 19 C 8.191618 11.531779 12.233244 7.951364 9.113917 20 C 3.986077 7.607018 9.482322 4.744768 6.035487 21 C 4.704314 8.679779 10.820104 6.054529 7.004568 22 C 6.078630 9.902022 11.610797 6.935364 7.903036 23 C 6.760628 10.171866 11.196121 6.737174 7.950983 24 C 6.292517 9.279621 9.909479 5.591358 7.112045 25 C 4.975496 7.966992 8.981431 4.462932 6.105731 26 C 5.265198 2.373885 3.622783 2.358828 2.976272 27 C 6.429380 3.622427 2.346917 2.646320 3.596910 28 C 7.599733 4.074808 1.344886 4.030578 4.596205 29 C 7.843526 3.614757 2.351566 4.944235 5.069072 30 C 6.923795 2.342255 3.608205 4.795886 4.647195 31 C 5.599926 1.354617 4.065352 3.685069 3.638061 32 H 8.069453 6.888965 6.622864 4.774513 3.125371 33 H 6.765519 3.344022 4.897287 4.260204 2.133178 34 H 4.127051 4.781724 5.735811 0.974268 3.238747 35 H 2.848849 2.275491 6.230757 3.357457 4.114807 36 H 2.453897 7.229309 10.618160 6.047899 6.865015 37 H 4.432350 8.683853 11.343105 6.555839 7.250984 38 H 6.777336 10.756332 12.649888 7.952181 8.740708 39 H 7.114986 9.724800 9.754170 5.780403 7.444108 40 H 4.914954 7.361407 7.989535 3.627690 5.630107 41 H 6.571671 4.511209 2.587082 2.247767 3.718912 42 H 8.877697 4.500890 2.596526 5.987661 6.030967 43 H 7.363136 2.555096 4.506533 5.765304 5.380652 44 H 4.130835 2.333238 6.146445 3.360555 2.075374 45 H 3.541971 3.867925 6.737320 2.709397 2.045876 46 H 4.208349 4.652238 5.517028 2.615967 5.170069 47 H 3.467251 4.384625 6.609503 3.938433 5.954730 48 H 4.613200 3.474711 4.914429 3.348173 5.237591 6 7 8 9 10 6 N 0.000000 7 N 2.261261 0.000000 8 N 4.473201 6.431961 0.000000 9 N 9.128952 11.227421 7.624298 0.000000 10 C 1.320053 1.359439 5.759607 9.917478 0.000000 11 C 2.203396 1.321516 5.649915 11.283754 2.088241 12 C 2.438235 3.602037 3.345505 9.962206 3.475028 13 C 3.300561 4.376009 2.955638 9.967364 4.273118 14 C 4.630513 5.868212 2.474332 10.036626 5.726803 15 C 5.748324 6.878704 3.182327 10.375303 6.761177 16 C 4.757043 6.436813 1.302952 8.885045 6.015917 17 C 6.083795 8.071661 2.305141 7.760277 7.401877 18 C 5.280896 7.384742 1.379646 6.862058 6.587960 19 C 8.206713 10.361077 6.482054 1.159859 9.080333 20 C 5.645553 7.873013 2.463317 5.387466 6.876402 21 C 6.530535 8.781566 3.726325 4.831219 7.723460 22 C 7.237911 9.493352 4.871030 3.508712 8.325116 23 C 7.161951 9.377432 5.079537 2.595298 8.154786 24 C 6.362419 8.529563 4.247548 3.509262 7.352990 25 C 5.553174 7.738387 2.868486 4.832021 6.673405 26 C 3.993172 4.275932 4.420631 11.308296 4.589815 27 C 4.333219 4.331939 5.187496 11.482048 4.665197 28 C 5.395002 4.861567 6.538554 12.796549 5.476103 29 C 6.088845 5.319019 7.208889 13.881566 6.153574 30 C 5.852699 5.269594 6.681963 13.747376 6.096370 31 C 4.873342 4.766664 5.351281 12.526017 5.363198 32 H 2.099295 2.151365 6.393595 9.637703 1.080837 33 H 3.231557 2.148746 6.123988 12.220062 3.147830 34 H 3.266495 5.015719 1.926277 8.129270 4.389257 35 H 5.106428 6.101086 3.316523 10.930738 6.141692 36 H 6.955536 8.969487 3.347915 7.718639 8.262756 37 H 6.895939 9.101193 4.065792 5.634886 8.114052 38 H 8.056355 10.295576 5.827849 3.491334 9.113584 39 H 6.623507 8.677778 4.887665 3.492266 7.492010 40 H 5.165376 7.235859 2.525482 5.645536 6.256134 41 H 4.126013 4.411589 4.937738 10.681067 4.472422 42 H 7.024884 6.025785 8.283597 14.884063 6.961257 43 H 6.651752 5.946907 7.440753 14.657103 6.869819 44 H 3.262654 3.968844 4.036924 10.875075 4.124940 45 H 2.522395 4.196067 2.737406 9.113410 3.756027 46 H 5.645110 6.910017 3.002254 9.651662 6.643041 47 H 6.656254 7.875446 3.486582 10.576438 7.732266 48 H 6.074684 6.861046 4.184845 11.331589 6.938817 11 12 13 14 15 11 C 0.000000 12 C 2.522699 0.000000 13 C 3.346015 1.553555 0.000000 14 C 4.760565 2.549281 1.563836 0.000000 15 C 5.839141 3.921332 2.560267 1.535515 0.000000 16 C 5.443012 2.968033 2.521213 1.506481 2.487525 17 C 7.220719 4.774857 4.810216 3.917141 4.683998 18 C 6.668176 4.355198 4.256216 3.668891 4.359718 19 C 10.329767 8.891723 8.888884 8.909382 9.277238 20 C 7.372185 5.318644 5.261180 4.931401 5.495178 21 C 8.340701 6.338483 6.491833 6.137529 6.787172 22 C 9.211503 7.410056 7.553880 7.334007 7.902628 23 C 9.215008 7.603477 7.587623 7.528108 7.942657 24 C 8.348011 6.779803 6.569682 6.589211 6.879361 25 C 7.383883 5.594634 5.322142 5.229840 5.568258 26 C 3.218319 2.512419 1.526218 2.538091 3.003510 27 C 3.605726 3.567768 2.533156 3.629255 3.682321 28 C 4.237379 4.702538 3.806447 4.778955 4.684975 29 C 4.539665 5.064388 4.351025 5.133797 5.126146 30 C 4.232538 4.383422 3.849074 4.427618 4.658843 31 C 3.575583 3.107895 2.562996 3.125087 3.625052 32 H 3.131891 4.461675 5.200900 6.636357 7.615695 33 H 1.080479 2.854927 3.538866 4.813005 5.838176 34 H 4.374611 2.655262 1.924540 2.488091 3.075888 35 H 4.872827 2.750076 2.166475 1.092114 2.154499 36 H 8.144671 5.732852 5.869234 4.953813 5.683914 37 H 8.578806 6.487765 6.781045 6.303456 7.067118 38 H 10.039111 8.262326 8.510237 8.263382 8.883030 39 H 8.601639 7.243079 6.914416 7.064471 7.216443 40 H 6.851537 5.129228 4.619280 4.608411 4.789591 41 H 3.912726 3.807861 2.725417 3.871167 3.833160 42 H 5.363158 6.108967 5.433879 6.185449 6.094008 43 H 4.887371 5.066495 4.698358 5.102193 5.371874 44 H 2.733749 1.090367 2.190347 2.807944 4.226866 45 H 3.309046 1.090314 2.180519 2.761893 4.198653 46 H 6.023348 4.220516 2.781782 2.169517 1.092033 47 H 6.795330 4.715396 3.510904 2.171531 1.092349 48 H 5.800455 4.242384 2.824855 2.173975 1.092277 16 17 18 19 20 16 C 0.000000 17 C 2.431306 0.000000 18 C 2.226555 1.365993 0.000000 19 C 7.734902 6.613669 5.702202 0.000000 20 C 3.596572 2.537509 1.474677 4.227606 0.000000 21 C 4.716929 3.034782 2.503548 3.719591 1.400247 22 C 5.972915 4.411638 3.775466 2.453552 2.420882 23 C 6.316447 5.202721 4.266771 1.435438 2.792168 24 C 5.538488 4.939342 3.764799 2.453796 2.421011 25 C 4.155875 3.756625 2.486850 3.720115 1.399861 26 C 3.866636 6.243128 5.748602 10.259013 6.749672 27 C 4.882219 7.240946 6.555070 10.498617 7.364240 28 C 6.137888 8.534801 7.909102 11.834483 8.745759 29 C 6.585732 8.991401 8.551400 12.879972 9.539385 30 C 5.874177 8.214094 7.955363 12.694248 9.079986 31 C 4.527774 6.848270 6.598233 11.451481 7.747377 32 H 6.812040 8.021212 7.118877 8.895819 7.198738 33 H 5.697764 7.609077 7.193391 11.234875 8.049692 34 H 2.453057 4.195367 3.175603 7.072138 3.772437 35 H 2.120053 4.267297 4.329114 9.790068 5.699089 36 H 3.489708 1.079778 2.208774 6.611395 2.940056 37 H 4.822879 2.753582 2.729225 4.584748 2.161133 38 H 6.859516 5.077143 4.648619 2.675369 3.403676 39 H 6.179933 5.875677 4.633380 2.675756 3.403980 40 H 3.778660 4.023004 2.686499 4.593610 2.150932 41 H 4.904145 7.143563 6.283637 9.740736 6.905750 42 H 7.650921 10.059208 9.629243 13.898636 10.611288 43 H 6.517768 8.773148 8.654871 13.585976 9.854567 44 H 3.356355 5.095693 4.951250 9.787967 6.059485 45 H 2.579432 3.930818 3.508971 8.029956 4.423311 46 H 2.771839 4.805861 4.202491 8.590674 5.102982 47 H 2.697431 4.501062 4.416742 9.468560 5.611736 48 H 3.440355 5.716482 5.412534 10.249809 6.538557 21 22 23 24 25 21 C 0.000000 22 C 1.385605 0.000000 23 C 2.407636 1.399687 0.000000 24 C 2.789235 2.426704 1.399144 0.000000 25 C 2.414391 2.789159 2.407573 1.386121 0.000000 26 C 8.005938 9.042535 8.998245 7.904977 6.702781 27 C 8.679050 9.581351 9.337937 8.132170 7.056972 28 C 10.062246 10.964654 10.698464 9.472553 8.421764 29 C 10.818407 11.820501 11.681185 10.510740 9.378454 30 C 10.293819 11.396453 11.419724 10.343383 9.121479 31 C 8.937316 10.064383 10.147828 9.122117 7.867812 32 H 7.956936 8.390544 8.114811 7.365987 6.877720 33 H 9.046802 10.005151 10.067521 9.182808 8.135372 34 H 5.091811 5.978469 5.818440 4.709370 3.526985 35 H 6.793368 8.061466 8.385733 7.534711 6.162463 36 H 2.942639 4.261984 5.272394 5.281485 4.281286 37 H 1.084397 2.133404 3.385691 3.873397 3.401974 38 H 2.146853 1.083861 2.157576 3.408480 3.872995 39 H 3.873208 3.408587 2.157018 1.083981 2.147638 40 H 3.395682 3.872710 3.390754 2.142445 1.083568 41 H 8.239251 9.026624 8.651272 7.392759 6.419399 42 H 11.896411 12.887362 12.720042 11.529953 10.419591 43 H 11.021397 12.176203 12.282831 11.252830 9.998187 44 H 6.996774 8.149123 8.469508 7.717622 6.493462 45 H 5.341604 6.429068 6.724652 6.024304 4.851552 46 H 6.461721 7.448886 7.319274 6.159604 4.928115 47 H 6.817066 7.974654 8.117551 7.145063 5.828686 48 H 7.844172 8.946330 8.938192 7.824806 6.542714 26 27 28 29 30 26 C 0.000000 27 C 1.393751 0.000000 28 C 2.405792 1.385306 0.000000 29 C 2.825209 2.428902 1.384950 0.000000 30 C 2.443018 2.785969 2.380735 1.390393 0.000000 31 C 1.394882 2.378965 2.720503 2.394066 1.384312 32 H 5.559953 5.492992 6.270541 7.037976 7.091387 33 H 3.049727 3.543351 3.918154 3.899756 3.446012 34 H 3.196777 3.609153 4.993493 5.876990 5.634943 35 H 2.758427 4.040131 4.998661 5.055711 4.099483 36 H 7.296774 8.316136 9.604957 10.031189 9.209402 37 H 8.304577 9.118399 10.487213 11.128993 10.480077 38 H 10.013842 10.597472 11.981654 12.807369 12.337599 39 H 8.132065 8.174826 9.462164 10.593154 10.567418 40 H 5.898384 6.137781 7.480842 8.486431 8.320475 41 H 2.146038 1.081635 2.145993 3.402901 3.867497 42 H 3.908188 3.404874 2.147692 1.083161 2.162225 43 H 3.410122 3.868862 3.377271 2.162206 1.083386 44 H 2.752635 3.992864 4.928413 4.987671 4.059000 45 H 3.461362 4.469154 5.690073 6.121648 5.430975 46 H 3.332385 3.678408 4.770644 5.476094 5.248270 47 H 4.010171 4.742994 5.666717 5.989923 5.425494 48 H 2.668743 3.205875 3.956656 4.270896 3.875574 31 32 33 34 35 31 C 0.000000 32 H 6.400068 0.000000 33 H 2.983932 4.162713 0.000000 34 H 4.434780 5.025077 4.939621 0.000000 35 H 2.823840 7.125635 4.718047 3.490943 0.000000 36 H 7.845925 8.835275 8.537907 5.235594 5.212370 37 H 9.101414 8.414671 9.218431 5.622275 6.806247 38 H 10.990892 9.136982 10.836861 6.999179 8.928228 39 H 9.422617 7.413891 9.463000 4.996004 8.072215 40 H 7.124820 6.524823 7.563188 2.752461 5.623884 41 H 3.367022 5.154867 4.126284 3.169566 4.522626 42 H 3.386796 7.796440 4.661760 6.930405 6.062996 43 H 2.135602 7.883953 3.961918 6.556512 4.572183 44 H 2.821640 5.160996 2.696294 3.633658 2.562693 45 H 4.113842 4.605308 3.796745 2.539825 3.070295 46 H 4.258930 7.389752 6.180066 2.647927 3.061407 47 H 4.432664 8.586425 6.758221 3.889096 2.512498 48 H 3.076731 7.833383 5.640735 3.742932 2.474010 36 37 38 39 40 36 H 0.000000 37 H 2.336631 0.000000 38 H 4.726916 2.457388 0.000000 39 H 6.291843 4.957336 4.303466 0.000000 40 H 4.747461 4.298093 4.956554 2.472116 0.000000 41 H 8.219299 8.790108 10.065059 7.332925 5.455503 42 H 11.095113 12.212063 13.878735 11.571602 9.507865 43 H 9.719407 11.123956 13.085580 11.529259 9.238706 44 H 5.985781 7.000116 8.945294 8.242338 6.075948 45 H 4.836334 5.447255 7.241057 6.598880 4.561285 46 H 5.816723 6.899202 8.475829 6.380857 4.040764 47 H 5.393033 7.007477 8.908481 7.556076 5.157867 48 H 6.714299 8.125866 9.936828 8.085852 5.700292 41 42 43 44 45 41 H 0.000000 42 H 4.287891 0.000000 43 H 4.950475 2.518492 0.000000 44 H 4.475675 5.984620 4.538796 0.000000 45 H 4.538520 7.176815 6.087525 1.771954 0.000000 46 H 3.518026 6.435966 6.082700 4.762093 4.411314 47 H 4.911874 6.909373 6.005919 4.906921 4.853006 48 H 3.563894 5.172128 4.573763 4.424136 4.756247 46 47 48 46 H 0.000000 47 H 1.775963 0.000000 48 H 1.774633 1.771163 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2319127 0.0729735 0.0655469 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.4771035908 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4346473977 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-13308.chk" B after Tr= 0.000035 -0.000016 0.000009 Rot= 1.000000 0.000000 0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 6.00D-15 for 915. Iteration 1 A*A^-1 deviation from orthogonality is 2.37D-15 for 3604 3437. Iteration 1 A^-1*A deviation from unit magnitude is 5.88D-15 for 3634. Iteration 1 A^-1*A deviation from orthogonality is 1.91D-15 for 2928 901. Error on total polarization charges = 0.01037 SCF Done: E(RwB97XD) = -1794.99735037 A.U. after 4 cycles NFock= 4 Conv=0.77D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001358 0.000001982 0.000000479 2 9 -0.000000132 0.000002370 0.000001736 3 9 -0.000002829 0.000000022 0.000000072 4 8 -0.000001125 0.000000480 -0.000000937 5 7 -0.000000284 0.000000255 0.000000184 6 7 0.000002868 -0.000001771 0.000000242 7 7 -0.000000830 -0.000001945 0.000000102 8 7 0.000000540 0.000003322 -0.000001349 9 7 -0.000001197 -0.000000547 -0.000002768 10 6 0.000004216 -0.000001746 -0.000000145 11 6 0.000002328 0.000000180 -0.000002793 12 6 0.000002467 0.000000156 -0.000000827 13 6 -0.000000169 -0.000000684 0.000000342 14 6 -0.000000690 0.000001513 0.000002246 15 6 -0.000002522 0.000000894 -0.000000349 16 6 -0.000001716 0.000000796 -0.000000618 17 6 0.000000684 0.000002074 0.000002612 18 6 -0.000001654 -0.000001889 0.000001168 19 6 0.000000096 -0.000006693 -0.000001483 20 6 0.000000616 -0.000000646 -0.000000939 21 6 0.000001881 -0.000000949 0.000002638 22 6 -0.000001623 0.000000779 -0.000001731 23 6 0.000001051 -0.000000291 -0.000001607 24 6 -0.000000855 -0.000000536 -0.000001428 25 6 0.000000000 -0.000002300 -0.000000681 26 6 0.000002335 0.000001036 0.000000538 27 6 -0.000002156 -0.000000063 0.000001702 28 6 -0.000000871 0.000000024 -0.000002734 29 6 0.000000655 0.000000694 0.000000959 30 6 -0.000001074 0.000000426 0.000001983 31 6 0.000001065 0.000001099 -0.000000646 32 1 0.000002012 -0.000002346 -0.000000936 33 1 0.000002676 -0.000000327 0.000001636 34 1 0.000000030 -0.000000708 -0.000000334 35 1 -0.000000085 0.000000715 0.000001685 36 1 0.000000078 0.000001272 0.000001623 37 1 0.000000244 0.000000040 0.000000529 38 1 0.000000419 -0.000001421 -0.000000313 39 1 -0.000000555 -0.000002490 -0.000002076 40 1 -0.000000584 -0.000001142 -0.000001078 41 1 -0.000001402 -0.000000410 -0.000000354 42 1 -0.000000890 0.000000784 0.000000257 43 1 -0.000000296 0.000002003 0.000000998 44 1 0.000000810 0.000001408 0.000000494 45 1 0.000000784 -0.000000110 0.000000439 46 1 -0.000002124 0.000001392 0.000000717 47 1 -0.000001560 0.000002195 0.000000584 48 1 -0.000001993 0.000001103 0.000000160 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006693 RMS 0.000001518 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000003042 RMS 0.000000636 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 43 42 45 44 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 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= 1.15D-10 DEPred=-1.12D-10 R=-1.03D+00 Trust test=-1.03D+00 RLast= 1.68D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 ITU= -1 -1 0 -1 -1 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 0 0 -1 0 ITU= -1 -1 0 0 -1 -1 -1 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 ITU= 0 -1 0 1 -1 0 0 0 0 0 -1 0 0 -1 -1 0 -1 -1 0 -1 ITU= -1 0 0 -1 0 -1 0 0 0 -1 0 0 0 -1 0 0 0 0 0 0 Eigenvalues --- 0.00000 0.00137 0.00388 0.00406 0.00578 Eigenvalues --- 0.00645 0.00820 0.01001 0.01061 0.01489 Eigenvalues --- 0.01683 0.01828 0.01852 0.01923 0.01973 Eigenvalues --- 0.02016 0.02110 0.02143 0.02160 0.02169 Eigenvalues --- 0.02200 0.02227 0.02252 0.02257 0.02304 Eigenvalues --- 0.02333 0.02399 0.02528 0.02613 0.02773 Eigenvalues --- 0.02826 0.03364 0.03534 0.04256 0.04310 Eigenvalues --- 0.04608 0.04986 0.05362 0.05426 0.05636 Eigenvalues --- 0.05733 0.05981 0.06158 0.06376 0.07360 Eigenvalues --- 0.08033 0.08162 0.08391 0.09240 0.11100 Eigenvalues --- 0.12127 0.12963 0.14245 0.14665 0.14798 Eigenvalues --- 0.15018 0.15605 0.15724 0.15795 0.15875 Eigenvalues --- 0.15948 0.15988 0.16096 0.16246 0.17536 Eigenvalues --- 0.18098 0.18531 0.20036 0.20382 0.21366 Eigenvalues --- 0.21767 0.21877 0.22007 0.22124 0.22561 Eigenvalues --- 0.23060 0.23292 0.23578 0.24324 0.24444 Eigenvalues --- 0.24615 0.25217 0.26169 0.26426 0.27060 Eigenvalues --- 0.28403 0.28835 0.29426 0.30573 0.30880 Eigenvalues --- 0.31275 0.32478 0.33456 0.34050 0.34179 Eigenvalues --- 0.34544 0.34598 0.34770 0.35248 0.35496 Eigenvalues --- 0.35511 0.35554 0.35588 0.35663 0.35701 Eigenvalues --- 0.35864 0.36124 0.36253 0.36630 0.37595 Eigenvalues --- 0.37932 0.38798 0.39749 0.40475 0.41103 Eigenvalues --- 0.42313 0.42834 0.43748 0.44133 0.45152 Eigenvalues --- 0.45471 0.45975 0.46742 0.47148 0.47740 Eigenvalues --- 0.48126 0.48751 0.49226 0.49833 0.50988 Eigenvalues --- 0.52179 0.52612 0.53209 0.55478 0.58641 Eigenvalues --- 0.60584 0.62461 1.28611 Eigenvalue 1 is 6.32D-07 Eigenvector: D76 D75 D33 D74 D36 1 -0.25802 -0.22541 -0.20612 -0.19552 -0.19453 D30 D67 D68 D73 D65 1 -0.18003 0.17423 0.16759 -0.16291 0.15779 En-DIIS/RFO-DIIS IScMMF= 0 using points: 111 110 109 108 107 RFO step: Lambda=-2.17719227D-10. DidBck=T Rises=F RFO-DIIS coefs: -0.00097 -0.00340 0.40395 0.04527 0.55515 Iteration 1 RMS(Cart)= 0.00005469 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27540 0.00000 0.00000 0.00000 0.00000 3.27539 R2 3.24657 0.00000 0.00000 0.00000 0.00000 3.24657 R3 2.55986 0.00000 0.00000 0.00000 0.00000 2.55986 R4 2.54147 0.00000 0.00000 0.00000 -0.00001 2.54146 R5 2.65407 0.00000 0.00000 0.00000 -0.00001 2.65406 R6 1.84110 0.00000 0.00000 0.00000 0.00000 1.84110 R7 2.55558 0.00000 0.00000 0.00000 0.00000 2.55558 R8 2.54013 0.00000 0.00000 0.00000 0.00000 2.54013 R9 2.73568 0.00000 0.00000 0.00000 0.00000 2.73568 R10 2.49454 0.00000 0.00000 0.00000 0.00000 2.49454 R11 2.56897 0.00000 0.00000 0.00000 0.00000 2.56897 R12 2.49730 0.00000 0.00000 0.00000 -0.00001 2.49730 R13 2.46222 0.00000 0.00000 0.00000 0.00000 2.46222 R14 2.60715 0.00000 0.00000 0.00000 0.00001 2.60716 R15 2.19182 0.00000 0.00000 0.00000 0.00000 2.19181 R16 2.04249 0.00000 0.00000 0.00000 0.00000 2.04249 R17 2.04181 0.00000 0.00000 0.00000 0.00000 2.04181 R18 2.93579 0.00000 0.00000 0.00000 -0.00001 2.93579 R19 2.06049 0.00000 0.00000 0.00000 0.00000 2.06050 R20 2.06039 0.00000 0.00000 0.00000 0.00000 2.06040 R21 2.95522 0.00000 0.00000 0.00001 0.00001 2.95523 R22 2.88413 0.00000 0.00000 0.00000 0.00000 2.88413 R23 2.90170 0.00000 0.00000 0.00000 0.00000 2.90171 R24 2.84684 0.00000 0.00000 0.00000 -0.00001 2.84683 R25 2.06380 0.00000 0.00000 0.00000 0.00000 2.06379 R26 2.06364 0.00000 0.00000 0.00000 0.00000 2.06364 R27 2.06424 0.00000 0.00000 0.00000 0.00000 2.06424 R28 2.06410 0.00000 0.00000 0.00000 0.00000 2.06410 R29 2.58135 0.00000 0.00000 0.00000 0.00000 2.58135 R30 2.04048 0.00000 0.00000 0.00000 0.00000 2.04049 R31 2.78674 0.00000 0.00000 0.00000 0.00000 2.78674 R32 2.71259 0.00000 0.00000 0.00000 0.00000 2.71259 R33 2.64608 0.00000 0.00000 0.00000 0.00001 2.64609 R34 2.64535 0.00000 0.00000 0.00000 0.00000 2.64536 R35 2.61841 0.00000 -0.00001 0.00000 -0.00001 2.61840 R36 2.04921 0.00000 0.00000 0.00000 0.00000 2.04922 R37 2.64502 0.00000 0.00000 0.00000 0.00001 2.64503 R38 2.04820 0.00000 0.00000 0.00000 0.00000 2.04820 R39 2.64400 0.00000 0.00000 0.00000 0.00000 2.64400 R40 2.61939 0.00000 0.00000 0.00000 0.00000 2.61939 R41 2.04843 0.00000 0.00000 0.00000 0.00000 2.04843 R42 2.04765 0.00000 0.00000 0.00000 0.00000 2.04765 R43 2.63381 0.00000 -0.00001 0.00000 -0.00001 2.63380 R44 2.63594 0.00000 0.00000 0.00000 0.00000 2.63595 R45 2.61785 0.00000 0.00000 0.00000 0.00000 2.61785 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61718 0.00000 0.00000 0.00000 0.00000 2.61717 R48 2.62746 0.00000 0.00000 0.00000 0.00000 2.62747 R49 2.04688 0.00000 0.00000 0.00000 0.00000 2.04688 R50 2.61597 0.00000 0.00000 0.00000 0.00000 2.61597 R51 2.04730 0.00000 0.00000 0.00000 0.00000 2.04730 A1 1.56332 0.00000 0.00000 0.00000 0.00000 1.56333 A2 1.86063 0.00000 0.00001 0.00000 0.00001 1.86064 A3 1.91280 0.00000 0.00000 0.00000 0.00000 1.91279 A4 2.11297 0.00000 0.00001 0.00000 0.00000 2.11298 A5 2.25554 0.00000 -0.00001 0.00000 0.00000 2.25554 A6 1.78838 0.00000 0.00000 0.00000 0.00000 1.78838 A7 1.78571 0.00000 0.00000 0.00000 0.00000 1.78572 A8 1.95766 0.00000 0.00000 0.00000 0.00000 1.95767 A9 2.00894 0.00000 0.00000 0.00000 0.00000 2.00893 A10 2.12277 0.00000 0.00000 0.00000 0.00000 2.12277 A11 2.15146 0.00000 0.00000 0.00000 0.00000 2.15146 A12 1.92894 0.00000 0.00000 0.00000 0.00000 1.92894 A13 2.14437 0.00000 0.00000 0.00000 0.00000 2.14437 A14 2.20985 0.00000 0.00000 0.00000 0.00000 2.20985 A15 1.95449 0.00000 0.00001 0.00000 0.00001 1.95449 A16 1.90065 0.00000 -0.00001 0.00001 0.00000 1.90065 A17 1.86027 0.00000 0.00001 -0.00001 0.00000 1.86027 A18 1.93134 0.00000 0.00000 -0.00001 -0.00001 1.93133 A19 1.91788 0.00000 0.00000 0.00000 0.00000 1.91788 A20 1.89709 0.00000 0.00000 0.00000 0.00000 1.89709 A21 1.91353 0.00000 0.00000 -0.00001 0.00000 1.91353 A22 1.92945 0.00000 0.00000 -0.00001 0.00000 1.92944 A23 1.86964 0.00000 -0.00001 0.00001 0.00000 1.86964 A24 1.91501 0.00000 0.00000 0.00001 0.00000 1.91501 A25 1.90810 0.00000 -0.00001 0.00001 0.00000 1.90810 A26 1.92753 0.00000 0.00001 -0.00001 0.00000 1.92753 A27 1.94412 0.00000 0.00000 -0.00001 -0.00001 1.94412 A28 1.92663 0.00000 0.00000 0.00000 0.00000 1.92663 A29 1.88489 0.00000 0.00001 0.00001 0.00001 1.88490 A30 1.91484 0.00000 0.00000 0.00000 0.00000 1.91484 A31 1.90223 0.00000 0.00000 0.00000 0.00000 1.90222 A32 1.88995 0.00000 0.00000 0.00000 0.00000 1.88994 A33 1.92286 0.00000 -0.00001 0.00000 -0.00001 1.92285 A34 1.92531 0.00000 0.00000 0.00000 0.00000 1.92532 A35 1.92876 0.00000 0.00001 0.00000 0.00001 1.92877 A36 1.89867 0.00000 0.00000 0.00000 0.00000 1.89867 A37 1.89667 0.00000 0.00000 0.00000 0.00000 1.89667 A38 1.89083 0.00000 0.00000 0.00000 0.00000 1.89083 A39 1.98478 0.00000 0.00000 0.00000 0.00000 1.98477 A40 2.14638 0.00000 0.00001 0.00000 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0.00001 3.13920 D87 -3.11602 0.00000 -0.00001 0.00000 -0.00001 -3.11602 D88 0.01590 0.00000 0.00000 0.00000 0.00001 0.01591 D89 3.13797 0.00000 0.00001 0.00000 0.00001 3.13797 D90 0.00040 0.00000 0.00000 0.00000 0.00000 0.00040 D91 0.00603 0.00000 0.00000 0.00000 -0.00001 0.00602 D92 -3.13153 0.00000 -0.00001 0.00000 -0.00002 -3.13155 D93 -3.14157 0.00000 -0.00002 0.00001 -0.00001 -3.14158 D94 0.00318 0.00000 -0.00001 0.00000 -0.00001 0.00317 D95 -0.00401 0.00000 -0.00001 0.00001 0.00000 -0.00401 D96 3.14074 0.00000 0.00001 0.00000 0.00001 3.14074 D97 -0.00002 0.00000 0.00001 0.00000 0.00001 -0.00002 D98 -3.13508 0.00000 0.00001 -0.00001 0.00000 -3.13508 D99 3.13841 0.00000 0.00000 0.00000 0.00000 3.13841 D100 0.00335 0.00000 0.00000 0.00000 0.00000 0.00335 D101 -3.10965 0.00000 0.00000 -0.00002 -0.00002 -3.10967 D102 0.02720 0.00000 0.00000 -0.00002 -0.00002 0.02718 D103 0.00175 0.00000 0.00000 0.00000 0.00000 0.00175 D104 3.13861 0.00000 0.00000 0.00000 0.00000 3.13860 D105 -0.02215 0.00000 0.00001 0.00002 0.00003 -0.02212 D106 3.10871 0.00000 0.00000 0.00001 0.00002 3.10873 D107 -3.13280 0.00000 0.00000 0.00001 0.00001 -3.13279 D108 -0.00194 0.00000 0.00000 0.00000 0.00000 -0.00194 D109 3.13917 0.00000 0.00000 0.00000 0.00000 3.13917 D110 -0.00043 0.00000 0.00000 0.00001 0.00001 -0.00043 D111 0.00236 0.00000 0.00000 0.00000 0.00000 0.00235 D112 -3.13725 0.00000 0.00000 0.00000 0.00001 -3.13724 D113 -3.14042 0.00000 0.00000 0.00000 0.00000 -3.14042 D114 0.00062 0.00000 0.00000 0.00000 0.00001 0.00063 D115 -0.00082 0.00000 -0.00001 0.00000 -0.00001 -0.00083 D116 3.14022 0.00000 0.00000 0.00000 0.00000 3.14022 D117 0.00068 0.00000 0.00001 0.00000 0.00001 0.00068 D118 3.14116 0.00000 0.00000 0.00000 0.00000 3.14116 D119 -3.14036 0.00000 0.00000 0.00000 0.00000 -3.14036 D120 0.00012 0.00000 0.00000 0.00000 0.00000 0.00011 D121 3.13177 0.00000 -0.00001 0.00000 -0.00001 3.13176 D122 0.00072 0.00000 -0.00001 0.00001 0.00000 0.00072 D123 -0.00873 0.00000 0.00000 0.00000 -0.00001 -0.00874 D124 -3.13978 0.00000 0.00000 0.00001 0.00000 -3.13978 Item Value Threshold Converged? Maximum Force 0.000003 0.000002 NO RMS Force 0.000001 0.000001 YES Maximum Displacement 0.000306 0.000006 NO RMS Displacement 0.000055 0.000004 NO Predicted change in Energy=-3.915647D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992904 7.927722 6.677246 2 9 0 -2.007015 10.812361 2.835675 3 9 0 2.412003 9.469429 -0.000127 4 8 0 1.072986 8.393434 4.471219 5 7 0 1.117267 11.169698 5.084446 6 7 0 2.151778 10.906564 5.914757 7 7 0 2.699675 12.550837 4.462355 8 7 0 -0.511401 7.358165 6.486217 9 7 0 3.789827 4.281944 11.978586 10 6 0 3.071527 11.759329 5.503182 11 6 0 1.464090 12.145296 4.227278 12 6 0 -0.104868 10.396139 5.145330 13 6 0 -0.064476 9.169031 4.193438 14 6 0 -1.365196 8.319450 4.372160 15 6 0 -1.373747 7.104250 3.433528 16 6 0 -1.499391 7.859311 5.800354 17 6 0 -2.209277 7.235668 8.040533 18 6 0 -0.890965 7.007089 7.765322 19 6 0 2.997865 4.744268 11.268428 20 6 0 0.109667 6.428960 8.681389 21 6 0 -0.108416 6.398421 10.064214 22 6 0 0.832813 5.843591 10.916351 23 6 0 2.017513 5.316176 10.389614 24 6 0 2.251281 5.348936 9.010527 25 6 0 1.300592 5.902599 8.167331 26 6 0 0.062459 9.652396 2.751362 27 6 0 1.187975 9.325464 1.997133 28 6 0 1.313236 9.799671 0.701557 29 6 0 0.352911 10.600254 0.105799 30 6 0 -0.775619 10.932576 0.846866 31 6 0 -0.899272 10.457753 2.141303 32 1 0 4.042602 11.816670 5.974281 33 1 0 0.794627 12.524679 3.468780 34 1 0 0.904679 7.946528 5.320422 35 1 0 -2.219800 8.957035 4.135840 36 1 0 -2.757795 7.022065 8.945754 37 1 0 -1.011597 6.825527 10.485832 38 1 0 0.658224 5.825427 11.985905 39 1 0 3.170006 4.940460 8.605425 40 1 0 1.475413 5.924282 7.098178 41 1 0 1.961293 8.705450 2.430140 42 1 0 0.485403 10.953778 -0.909438 43 1 0 -1.558948 11.555849 0.432559 44 1 0 -0.946206 11.045158 4.900739 45 1 0 -0.210246 10.061428 6.177634 46 1 0 -0.494558 6.482351 3.614642 47 1 0 -2.270340 6.502872 3.599936 48 1 0 -1.365040 7.426666 2.389956 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.904161 0.000000 3 F 8.727955 5.419682 0.000000 4 O 4.649183 4.244128 4.789955 0.000000 5 N 5.471831 3.865980 5.515445 2.843528 0.000000 6 N 5.993550 5.175440 6.092531 3.092478 1.352356 7 N 7.660574 5.274591 5.430614 4.464325 2.190560 8 N 2.553183 5.243548 7.421347 2.764467 4.375535 9 N 9.348868 12.642886 13.126233 8.980319 10.105093 10 C 7.268903 5.814114 5.997084 4.048254 2.083778 11 C 6.607198 3.970118 5.092128 3.780072 1.344177 12 C 4.096413 3.020912 5.802514 2.419213 1.447659 13 C 4.035572 2.884010 4.879465 1.404469 2.488590 14 C 2.848914 2.997887 5.891229 2.441315 3.846283 15 C 3.717726 3.809008 5.631692 2.953862 5.045647 16 C 1.733263 4.215153 7.178932 2.944319 4.279964 17 C 1.718010 6.318560 9.539295 4.985346 5.939777 18 C 2.539610 6.326696 8.790616 4.078011 5.342978 19 C 8.191620 11.531778 12.233182 7.951328 9.113970 20 C 3.986078 7.607031 9.482295 4.744752 6.035550 21 C 4.704315 8.679823 10.820100 6.054534 7.004676 22 C 6.078629 9.902052 11.610773 6.935352 7.903130 23 C 6.760630 10.171867 11.196065 6.737139 7.951036 24 C 6.292519 9.279595 9.909399 5.591302 7.112058 25 C 4.975498 7.966968 8.981364 4.462881 6.105745 26 C 5.265198 2.373889 3.622779 2.358826 2.976257 27 C 6.429377 3.622426 2.346917 2.646320 3.596902 28 C 7.599730 4.074809 1.344882 4.030581 4.596205 29 C 7.843521 3.614756 2.351562 4.944235 5.069067 30 C 6.923788 2.342253 3.608202 4.795886 4.647185 31 C 5.599923 1.354619 4.065347 3.685068 3.638047 32 H 8.069474 6.888929 6.622835 4.774553 3.125374 33 H 6.765475 3.343957 4.897323 4.260229 2.133177 34 H 4.127042 4.781729 5.735808 0.974268 3.238782 35 H 2.848846 2.275509 6.230760 3.357464 4.114820 36 H 2.453898 7.229321 10.618153 6.047892 6.865032 37 H 4.432351 8.683928 11.343130 6.555867 7.251129 38 H 6.777333 10.756381 12.649880 7.952182 8.740830 39 H 7.114988 9.724751 9.754059 5.780327 7.444088 40 H 4.914958 7.361356 7.989444 3.627612 5.630078 41 H 6.571669 4.511208 2.587084 2.247765 3.718903 42 H 8.877691 4.500890 2.596522 5.987661 6.030963 43 H 7.363128 2.555093 4.506531 5.765304 5.380641 44 H 4.130782 2.333238 6.146461 3.360546 2.075375 45 H 3.541963 3.867941 6.737313 2.709380 2.045877 46 H 4.208369 4.652236 5.517000 2.615943 5.170061 47 H 3.467294 4.384647 6.609482 3.938424 5.954739 48 H 4.613226 3.474728 4.914411 3.348174 5.237597 6 7 8 9 10 6 N 0.000000 7 N 2.261260 0.000000 8 N 4.473279 6.432019 0.000000 9 N 9.129010 11.227500 7.624291 0.000000 10 C 1.320053 1.359441 5.759685 9.917566 0.000000 11 C 2.203397 1.321512 5.649955 11.283800 2.088242 12 C 2.438237 3.602033 3.345524 9.962199 3.475029 13 C 3.300566 4.376009 2.955641 9.967337 4.273123 14 C 4.630537 5.868215 2.474323 10.036605 5.726822 15 C 5.748340 6.878703 3.182299 10.375256 6.761190 16 C 4.757087 6.436833 1.302950 8.885040 6.015957 17 C 6.083848 8.071691 2.305144 7.760284 7.401929 18 C 5.280983 7.384811 1.379650 6.862057 6.588050 19 C 8.206799 10.361181 6.482048 1.159858 9.080451 20 C 5.645654 7.873104 2.463316 5.387464 6.876515 21 C 6.530683 8.781710 3.726334 4.831210 7.723625 22 C 7.238046 9.493492 4.871030 3.508706 8.325275 23 C 7.162039 9.377530 5.079531 2.595297 8.154899 24 C 6.362462 8.529613 4.247535 3.509270 7.353055 25 C 5.553222 7.738433 2.868473 4.832026 6.673469 26 C 3.993151 4.275905 4.420628 11.308258 4.589789 27 C 4.333195 4.331927 5.187487 11.481992 4.665174 28 C 5.394981 4.861556 6.538543 12.796492 5.476080 29 C 6.088821 5.318990 7.208877 13.881517 6.153541 30 C 5.852679 5.269553 6.681954 13.747341 6.096337 31 C 4.873324 4.766624 5.351277 12.525989 5.363168 32 H 2.099298 2.151366 6.393691 9.637826 1.080838 33 H 3.231556 2.148739 6.124010 12.220094 3.147828 34 H 3.266543 5.015770 1.926274 8.129232 4.389315 35 H 5.106456 6.101086 3.316517 10.930726 6.141710 36 H 6.955586 8.969513 3.347920 7.718658 8.262806 37 H 6.896124 9.101373 4.065811 5.634874 8.114254 38 H 8.056519 10.295750 5.827854 3.491322 9.113777 39 H 6.623510 8.677792 4.887647 3.492283 7.492035 40 H 5.165374 7.235856 2.525460 5.645544 6.256146 41 H 4.125984 4.411588 4.937727 10.681001 4.472402 42 H 7.024861 6.025757 8.283584 14.884010 6.961224 43 H 6.651733 5.946858 7.440745 14.657075 6.869783 44 H 3.262659 3.968841 4.036919 10.875064 4.124943 45 H 2.522402 4.196067 2.737435 9.113401 3.756033 46 H 5.645112 6.910012 3.002212 9.651597 6.643045 47 H 6.656277 7.875448 3.486547 10.576385 7.732284 48 H 6.074695 6.861040 4.184823 11.331538 6.938823 11 12 13 14 15 11 C 0.000000 12 C 2.522697 0.000000 13 C 3.346014 1.553552 0.000000 14 C 4.760562 2.549285 1.563842 0.000000 15 C 5.839135 3.921333 2.560269 1.535517 0.000000 16 C 5.443019 2.968037 2.521216 1.506478 2.487523 17 C 7.220733 4.774862 4.810219 3.917145 4.684003 18 C 6.668224 4.355223 4.256223 3.668888 4.359697 19 C 10.329835 8.891734 8.888867 8.909363 9.277185 20 C 7.372250 5.318669 5.261180 4.931392 5.495141 21 C 8.340813 6.338547 6.491858 6.137535 6.787139 22 C 9.211607 7.410103 7.553889 7.334001 7.902583 23 C 9.215071 7.603488 7.587606 7.528090 7.942606 24 C 8.348033 6.779781 6.569642 6.589181 6.879307 25 C 7.383902 5.594614 5.322106 5.229811 5.568209 26 C 3.218299 2.512416 1.526217 2.538096 3.003512 27 C 3.605724 3.567763 2.533152 3.629256 3.682314 28 C 4.237385 4.702544 3.806446 4.778952 4.684959 29 C 4.539655 5.064396 4.351023 5.133789 5.126126 30 C 4.232514 4.383431 3.849072 4.427609 4.658825 31 C 3.575552 3.107902 2.562996 3.125083 3.625045 32 H 3.131891 4.461679 5.200911 6.636386 7.615718 33 H 1.080477 2.854925 3.538864 4.812991 5.838162 34 H 4.374650 2.655266 1.924544 2.488093 3.075878 35 H 4.872823 2.750095 2.166491 1.092112 2.154498 36 H 8.144680 5.732853 5.869236 4.953817 5.683923 37 H 8.578955 6.487864 6.781097 6.303478 7.067095 38 H 10.039246 8.262396 8.510260 8.263383 8.882987 39 H 8.601627 7.243030 6.914356 7.064429 7.216384 40 H 6.851512 5.129172 4.619217 4.608369 4.789541 41 H 3.912731 3.807848 2.725411 3.871171 3.833160 42 H 5.363152 6.108977 5.433878 6.185440 6.093985 43 H 4.887341 5.066507 4.698357 5.102183 5.371857 44 H 2.733748 1.090368 2.190337 2.807924 4.226850 45 H 3.309047 1.090314 2.180517 2.761908 4.198661 46 H 6.023336 4.220497 2.781767 2.169510 1.092031 47 H 6.795327 4.715404 3.510910 2.171536 1.092349 48 H 5.800449 4.242392 2.824863 2.173981 1.092277 16 17 18 19 20 16 C 0.000000 17 C 2.431311 0.000000 18 C 2.226559 1.365993 0.000000 19 C 7.734898 6.613677 5.702202 0.000000 20 C 3.596572 2.537514 1.474678 4.227606 0.000000 21 C 4.716939 3.034779 2.503550 3.719588 1.400249 22 C 5.972917 4.411635 3.775464 2.453552 2.420879 23 C 6.316443 5.202729 4.266772 1.435438 2.792168 24 C 5.538477 4.939354 3.764799 2.453799 2.421011 25 C 4.155864 3.756639 2.486852 3.720117 1.399862 26 C 3.866637 6.243132 5.748605 10.258984 6.749666 27 C 4.882216 7.240943 6.555064 10.498571 7.364222 28 C 6.137883 8.534799 7.909096 11.834435 8.745741 29 C 6.585723 8.991399 8.551395 12.879932 9.539371 30 C 5.874168 8.214095 7.955362 12.694223 9.079980 31 C 4.527770 6.848274 6.598238 11.451463 7.747377 32 H 6.812094 8.021282 7.118988 8.895974 7.198877 33 H 5.697755 7.609074 7.193420 11.234926 8.049736 34 H 2.453059 4.195361 3.175598 7.072105 3.772420 35 H 2.120046 4.267299 4.329115 9.790059 5.699087 36 H 3.489713 1.079778 2.208777 6.611414 2.940067 37 H 4.822899 2.753569 2.729229 4.584745 2.161138 38 H 6.859521 5.077136 4.648616 2.675369 3.403674 39 H 6.179917 5.875693 4.633380 2.675763 3.403979 40 H 3.778643 4.023023 2.686503 4.593613 2.150934 41 H 4.904144 7.143559 6.283628 9.740677 6.905725 42 H 7.650911 10.059206 9.629237 13.898594 10.611273 43 H 6.517758 8.773150 8.654874 13.585958 9.854565 44 H 3.356329 5.095672 4.951252 9.787972 6.059494 45 H 2.579449 3.930832 3.509006 8.029967 4.423343 46 H 2.771830 4.805857 4.202456 8.590600 5.102927 47 H 2.697429 4.501069 4.416712 9.468497 5.611689 48 H 3.440356 5.716489 5.412518 10.249754 6.538524 21 22 23 24 25 21 C 0.000000 22 C 1.385600 0.000000 23 C 2.407636 1.399690 0.000000 24 C 2.789236 2.426705 1.399143 0.000000 25 C 2.414395 2.789159 2.407573 1.386121 0.000000 26 C 8.005958 9.042538 8.998218 7.904926 6.702736 27 C 8.679056 9.581338 9.337894 8.132103 7.056914 28 C 10.062254 10.964644 10.698420 9.472484 8.421705 29 C 10.818422 11.820499 11.681149 10.510677 9.378399 30 C 10.293844 11.396463 11.419701 10.343332 9.121432 31 C 8.937346 10.064397 10.147812 9.122074 7.867772 32 H 7.957131 8.390738 8.114960 7.366085 6.877814 33 H 9.046893 10.005234 10.067566 9.182814 8.135374 34 H 5.091813 5.978456 5.818407 4.709320 3.526937 35 H 6.793384 8.061471 8.385724 7.534687 6.162439 36 H 2.942634 4.261986 5.272415 5.281514 4.281314 37 H 1.084398 2.133400 3.385692 3.873399 3.401979 38 H 2.146848 1.083862 2.157579 3.408481 3.872996 39 H 3.873211 3.408591 2.157019 1.083982 2.147637 40 H 3.395687 3.872711 3.390754 2.142445 1.083569 41 H 8.239245 9.026599 8.651218 7.392684 6.419335 42 H 11.896425 12.887358 12.720003 11.529886 10.419533 43 H 11.021429 12.176220 12.282815 11.252784 9.998145 44 H 6.996823 8.149160 8.469511 7.717592 6.493431 45 H 5.341676 6.429119 6.724664 6.024283 4.851535 46 H 6.461666 7.448818 7.319202 6.159532 4.928048 47 H 6.817016 7.974593 8.117491 7.145006 5.828634 48 H 7.844146 8.946290 8.938141 7.824749 6.542663 26 27 28 29 30 26 C 0.000000 27 C 1.393747 0.000000 28 C 2.405792 1.385309 0.000000 29 C 2.825208 2.428902 1.384949 0.000000 30 C 2.443018 2.785969 2.380735 1.390395 0.000000 31 C 1.394883 2.378962 2.720502 2.394065 1.384310 32 H 5.559930 5.492970 6.270514 7.037938 7.091351 33 H 3.049716 3.543366 3.918182 3.899765 3.445998 34 H 3.196778 3.609151 4.993493 5.876989 5.634943 35 H 2.758444 4.040140 4.998668 5.055714 4.099484 36 H 7.296777 8.316133 9.604956 10.031188 9.209403 37 H 8.304626 9.118433 10.487251 11.129040 10.480134 38 H 10.013861 10.597475 11.981660 12.807385 12.337628 39 H 8.131989 8.174731 9.462064 10.593061 10.567338 40 H 5.898312 6.137697 7.480756 8.486347 8.320400 41 H 2.146033 1.081634 2.145995 3.402901 3.867496 42 H 3.908187 3.404874 2.147690 1.083161 2.162227 43 H 3.410124 3.868862 3.377272 2.162208 1.083386 44 H 2.752638 3.992870 4.928433 4.987695 4.059022 45 H 3.461360 4.469145 5.690073 6.121655 5.430988 46 H 3.332372 3.678389 4.770618 5.476067 5.248245 47 H 4.010178 4.742989 5.666701 5.989906 5.425483 48 H 2.668753 3.205874 3.956641 4.270877 3.875558 31 32 33 34 35 31 C 0.000000 32 H 6.400039 0.000000 33 H 2.983903 4.162709 0.000000 34 H 4.434782 5.025146 4.939651 0.000000 35 H 2.823849 7.125661 4.718031 3.490949 0.000000 36 H 7.845929 8.835343 8.537898 5.235588 5.212372 37 H 9.101475 8.414900 9.218557 5.622297 6.806282 38 H 10.990925 9.137212 10.836974 6.999177 8.928243 39 H 9.422548 7.413947 9.462976 4.995938 8.072179 40 H 7.124752 6.524863 7.563150 2.752387 5.623845 41 H 3.367019 5.154850 4.126305 3.169562 4.522636 42 H 3.386795 7.796398 4.661774 6.930404 6.062997 43 H 2.135602 7.883912 3.961892 6.556513 4.572182 44 H 2.821655 5.161001 2.696291 3.633652 2.562688 45 H 4.113854 4.605317 3.796743 2.539818 3.070327 46 H 4.258913 7.389768 6.180048 2.647898 3.061399 47 H 4.432665 8.586454 6.758208 3.889082 2.512501 48 H 3.076728 7.833397 5.640724 3.742928 2.474016 36 37 38 39 40 36 H 0.000000 37 H 2.336594 0.000000 38 H 4.726907 2.457382 0.000000 39 H 6.291877 4.957339 4.303470 0.000000 40 H 4.747495 4.298100 4.956556 2.472113 0.000000 41 H 8.219294 8.790129 10.065047 7.332822 5.455415 42 H 11.095111 12.212110 13.878751 11.571504 9.507779 43 H 9.719409 11.124021 13.085618 11.529186 9.238635 44 H 5.985756 7.000202 8.945355 8.242284 6.075883 45 H 4.836344 5.447366 7.241130 6.598832 4.561231 46 H 5.816724 6.899156 8.475760 6.380782 4.040700 47 H 5.393045 7.007432 8.908417 7.556018 5.157822 48 H 6.714309 8.125854 9.936790 8.085784 5.700236 41 42 43 44 45 41 H 0.000000 42 H 4.287891 0.000000 43 H 4.950475 2.518495 0.000000 44 H 4.475673 5.984648 4.538820 0.000000 45 H 4.538498 7.176823 6.087542 1.771955 0.000000 46 H 3.518013 6.435936 6.082677 4.762063 4.411298 47 H 4.911872 6.909351 6.005908 4.906912 4.853023 48 H 3.563901 5.172104 4.573747 4.424132 4.756262 46 47 48 46 H 0.000000 47 H 1.775961 0.000000 48 H 1.774633 1.771162 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2319114 0.0729734 0.0655470 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.4770281390 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4345718749 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-13308.chk" B after Tr= -0.000105 0.000003 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= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 7.11D-15 for 903. Iteration 1 A*A^-1 deviation from orthogonality is 2.52D-15 for 3653 3475. Iteration 1 A^-1*A deviation from unit magnitude is 6.88D-15 for 903. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 2369 82. Error on total polarization charges = 0.01037 SCF Done: E(RwB97XD) = -1794.99735037 A.U. after 4 cycles NFock= 4 Conv=0.93D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000661 0.000001762 0.000000287 2 9 0.000000910 0.000001079 0.000001292 3 9 -0.000000378 -0.000001008 -0.000001450 4 8 0.000001412 -0.000000232 -0.000001912 5 7 0.000001112 -0.000000805 -0.000000007 6 7 0.000002280 -0.000001494 0.000000369 7 7 0.000003041 -0.000001477 0.000000995 8 7 0.000000369 0.000000389 0.000001839 9 7 -0.000000121 -0.000003922 -0.000001715 10 6 0.000003047 -0.000000656 -0.000000992 11 6 0.000000858 -0.000000342 -0.000001657 12 6 -0.000000200 0.000000709 -0.000000238 13 6 -0.000002447 -0.000001406 0.000001502 14 6 -0.000000353 0.000002074 0.000000045 15 6 -0.000002347 0.000001531 0.000000354 16 6 -0.000000498 0.000000867 0.000000882 17 6 0.000001393 0.000001679 0.000001002 18 6 0.000000335 0.000000333 0.000000029 19 6 -0.000000254 -0.000001034 -0.000002309 20 6 -0.000000113 -0.000000719 -0.000000205 21 6 0.000000336 0.000000537 -0.000001315 22 6 0.000001616 -0.000001910 0.000000184 23 6 -0.000001489 -0.000001865 -0.000001369 24 6 0.000000198 -0.000001637 -0.000001382 25 6 -0.000001148 -0.000000916 -0.000000131 26 6 -0.000001187 0.000000561 0.000000579 27 6 -0.000000282 -0.000000181 -0.000000974 28 6 -0.000002398 0.000000952 0.000000868 29 6 -0.000000580 0.000000479 0.000000411 30 6 -0.000000161 0.000001031 0.000000658 31 6 -0.000000032 0.000002266 0.000001406 32 1 0.000001702 -0.000002937 -0.000001217 33 1 0.000001369 0.000000139 0.000000434 34 1 -0.000000900 -0.000000648 -0.000000145 35 1 0.000000389 0.000002338 0.000000861 36 1 0.000000180 0.000001336 0.000001256 37 1 0.000000930 0.000000031 0.000000116 38 1 0.000000992 -0.000001169 -0.000000493 39 1 -0.000001072 -0.000002332 -0.000001515 40 1 -0.000000832 -0.000001210 -0.000000620 41 1 -0.000001120 -0.000000921 -0.000000566 42 1 -0.000001017 0.000000884 0.000000334 43 1 0.000000043 0.000001746 0.000001227 44 1 0.000001479 0.000001933 0.000001093 45 1 0.000000804 -0.000000150 0.000000333 46 1 -0.000001489 0.000000349 0.000000259 47 1 -0.000001820 0.000002421 0.000000947 48 1 -0.000001894 0.000001547 0.000000650 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003922 RMS 0.000001269 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000002115 RMS 0.000000434 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 43 42 45 44 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 DE= -7.87D-11 DEPred=-3.92D-10 R= 2.01D-01 Trust test= 2.01D-01 RLast= 2.30D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 ITU= -1 -1 -1 0 -1 -1 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 0 0 -1 ITU= 0 -1 -1 0 0 -1 -1 -1 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 ITU= -1 0 -1 0 1 -1 0 0 0 0 0 -1 0 0 -1 -1 0 -1 -1 0 ITU= -1 -1 0 0 -1 0 -1 0 0 0 -1 0 0 0 -1 0 0 0 0 0 Eigenvalues --- 0.00002 0.00205 0.00316 0.00440 0.00615 Eigenvalues --- 0.00848 0.00942 0.01042 0.01183 0.01340 Eigenvalues --- 0.01713 0.01736 0.01902 0.01974 0.02011 Eigenvalues --- 0.02034 0.02106 0.02134 0.02165 0.02184 Eigenvalues --- 0.02188 0.02239 0.02256 0.02280 0.02298 Eigenvalues --- 0.02321 0.02399 0.02495 0.02557 0.02740 Eigenvalues --- 0.02765 0.02966 0.03638 0.04010 0.04363 Eigenvalues --- 0.04640 0.05035 0.05277 0.05415 0.05587 Eigenvalues --- 0.05679 0.05864 0.06108 0.06469 0.07324 Eigenvalues --- 0.08028 0.08314 0.08580 0.09247 0.11691 Eigenvalues --- 0.12351 0.13178 0.14264 0.14687 0.14992 Eigenvalues --- 0.15333 0.15511 0.15758 0.15812 0.15878 Eigenvalues --- 0.15937 0.15987 0.16049 0.16552 0.17778 Eigenvalues --- 0.18479 0.18710 0.19454 0.20839 0.21382 Eigenvalues --- 0.21622 0.21812 0.22070 0.22164 0.22615 Eigenvalues --- 0.23175 0.23576 0.23675 0.24227 0.24492 Eigenvalues --- 0.24785 0.25096 0.26434 0.26509 0.27717 Eigenvalues --- 0.27964 0.28967 0.29687 0.30633 0.31023 Eigenvalues --- 0.31233 0.32628 0.33357 0.34190 0.34282 Eigenvalues --- 0.34525 0.34560 0.34630 0.35292 0.35506 Eigenvalues --- 0.35516 0.35551 0.35591 0.35670 0.35745 Eigenvalues --- 0.35984 0.36083 0.36435 0.36634 0.37645 Eigenvalues --- 0.37739 0.38185 0.38971 0.39991 0.41420 Eigenvalues --- 0.42190 0.42863 0.43685 0.44308 0.45175 Eigenvalues --- 0.45526 0.46182 0.46935 0.47144 0.47514 Eigenvalues --- 0.48149 0.48824 0.49340 0.50071 0.50906 Eigenvalues --- 0.52070 0.52567 0.53475 0.55389 0.59140 Eigenvalues --- 0.60988 0.62746 1.28502 Eigenvalue 1 is 1.85D-05 Eigenvector: D31 D37 D73 D34 D30 1 0.27204 0.25592 -0.23479 0.23018 0.22125 D36 D32 D75 D38 D33 1 0.20512 0.20216 -0.19625 0.18604 0.17938 En-DIIS/RFO-DIIS IScMMF= 0 using points: 112 111 110 109 108 RFO step: Lambda=-1.12559327D-10. DidBck=T Rises=F RFO-DIIS coefs: -0.01549 0.00959 -0.26254 0.91888 0.34956 Iteration 1 RMS(Cart)= 0.00007275 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27539 0.00000 0.00000 0.00000 0.00000 3.27539 R2 3.24657 0.00000 0.00000 0.00000 0.00000 3.24657 R3 2.55986 0.00000 0.00000 0.00000 0.00000 2.55986 R4 2.54146 0.00000 0.00000 0.00000 0.00001 2.54147 R5 2.65406 0.00000 0.00000 0.00000 0.00000 2.65407 R6 1.84110 0.00000 0.00000 0.00000 0.00001 1.84110 R7 2.55558 0.00000 0.00000 0.00000 0.00000 2.55559 R8 2.54013 0.00000 0.00000 -0.00001 -0.00001 2.54012 R9 2.73568 0.00000 0.00000 0.00000 0.00000 2.73568 R10 2.49454 0.00000 0.00000 0.00000 0.00000 2.49454 R11 2.56897 0.00000 0.00000 0.00000 0.00000 2.56897 R12 2.49730 0.00000 0.00000 0.00001 0.00001 2.49730 R13 2.46222 0.00000 0.00000 0.00001 0.00001 2.46223 R14 2.60716 0.00000 0.00000 0.00000 0.00000 2.60716 R15 2.19181 0.00000 0.00000 0.00000 0.00000 2.19182 R16 2.04249 0.00000 0.00000 0.00000 0.00000 2.04249 R17 2.04181 0.00000 0.00000 0.00000 0.00000 2.04180 R18 2.93579 0.00000 0.00001 0.00000 0.00000 2.93579 R19 2.06050 0.00000 0.00000 0.00000 0.00000 2.06050 R20 2.06040 0.00000 0.00000 0.00000 0.00000 2.06039 R21 2.95523 0.00000 -0.00001 0.00000 -0.00002 2.95522 R22 2.88413 0.00000 0.00000 -0.00002 -0.00002 2.88412 R23 2.90171 0.00000 0.00000 -0.00001 -0.00001 2.90170 R24 2.84683 0.00000 0.00000 0.00000 0.00001 2.84684 R25 2.06379 0.00000 0.00000 0.00000 0.00000 2.06379 R26 2.06364 0.00000 0.00000 0.00000 0.00000 2.06364 R27 2.06424 0.00000 0.00000 0.00000 0.00000 2.06424 R28 2.06410 0.00000 0.00000 0.00000 0.00000 2.06410 R29 2.58135 0.00000 0.00000 0.00000 0.00000 2.58135 R30 2.04049 0.00000 0.00000 0.00000 0.00000 2.04049 R31 2.78674 0.00000 0.00000 0.00000 0.00000 2.78674 R32 2.71259 0.00000 0.00000 0.00000 0.00000 2.71259 R33 2.64609 0.00000 0.00000 0.00000 0.00000 2.64609 R34 2.64536 0.00000 0.00000 -0.00001 0.00000 2.64535 R35 2.61840 0.00000 0.00000 0.00000 0.00000 2.61841 R36 2.04922 0.00000 0.00000 0.00000 0.00000 2.04921 R37 2.64503 0.00000 0.00000 0.00000 0.00000 2.64503 R38 2.04820 0.00000 0.00000 0.00000 0.00000 2.04820 R39 2.64400 0.00000 0.00000 0.00000 0.00000 2.64400 R40 2.61939 0.00000 0.00000 0.00001 0.00001 2.61940 R41 2.04843 0.00000 0.00000 0.00000 0.00000 2.04843 R42 2.04765 0.00000 0.00000 0.00000 0.00000 2.04765 R43 2.63380 0.00000 0.00000 -0.00001 0.00000 2.63380 R44 2.63595 0.00000 0.00000 0.00000 -0.00001 2.63594 R45 2.61785 0.00000 0.00000 0.00000 0.00000 2.61785 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04400 R47 2.61717 0.00000 0.00000 0.00000 0.00000 2.61717 R48 2.62747 0.00000 0.00000 0.00000 0.00000 2.62747 R49 2.04688 0.00000 0.00000 0.00000 0.00000 2.04688 R50 2.61597 0.00000 0.00000 0.00000 0.00000 2.61596 R51 2.04730 0.00000 0.00000 0.00000 0.00000 2.04730 A1 1.56333 0.00000 0.00000 0.00000 0.00000 1.56332 A2 1.86064 0.00000 -0.00001 -0.00002 -0.00002 1.86062 A3 1.91279 0.00000 0.00000 0.00000 0.00000 1.91279 A4 2.11298 0.00000 0.00000 0.00000 0.00000 2.11297 A5 2.25554 0.00000 0.00000 0.00001 0.00000 2.25554 A6 1.78838 0.00000 0.00000 0.00001 0.00001 1.78838 A7 1.78572 0.00000 0.00000 0.00000 0.00001 1.78572 A8 1.95767 0.00000 0.00000 0.00000 0.00000 1.95766 A9 2.00893 0.00000 0.00000 -0.00001 -0.00001 2.00892 A10 2.12277 0.00000 0.00000 0.00001 0.00000 2.12277 A11 2.15146 0.00000 0.00000 0.00000 0.00001 2.15146 A12 1.92894 0.00000 0.00000 0.00000 0.00000 1.92894 A13 2.14437 0.00000 0.00000 0.00000 0.00000 2.14437 A14 2.20985 0.00000 0.00000 0.00000 0.00000 2.20985 A15 1.95449 0.00000 0.00000 0.00001 0.00000 1.95450 A16 1.90065 0.00000 -0.00001 0.00000 0.00000 1.90065 A17 1.86027 0.00000 0.00001 0.00000 0.00000 1.86027 A18 1.93133 0.00000 0.00001 0.00001 0.00002 1.93135 A19 1.91788 0.00000 0.00000 -0.00001 -0.00001 1.91786 A20 1.89709 0.00000 0.00000 0.00000 0.00000 1.89709 A21 1.91353 0.00000 0.00001 0.00000 0.00001 1.91354 A22 1.92944 0.00000 0.00001 -0.00001 -0.00001 1.92944 A23 1.86964 0.00000 -0.00001 -0.00001 -0.00002 1.86962 A24 1.91501 0.00000 -0.00001 0.00000 0.00000 1.91501 A25 1.90810 0.00000 -0.00001 0.00002 0.00001 1.90811 A26 1.92753 0.00000 0.00001 0.00001 0.00002 1.92755 A27 1.94412 0.00000 0.00000 0.00000 0.00000 1.94412 A28 1.92663 0.00000 0.00000 0.00000 0.00000 1.92663 A29 1.88490 0.00000 0.00000 0.00000 -0.00001 1.88490 A30 1.91484 0.00000 0.00000 0.00000 0.00000 1.91483 A31 1.90222 0.00000 0.00000 0.00000 0.00001 1.90223 A32 1.88994 0.00000 0.00000 0.00001 0.00001 1.88995 A33 1.92285 0.00000 0.00000 0.00000 0.00000 1.92285 A34 1.92532 0.00000 0.00000 -0.00001 -0.00001 1.92531 A35 1.92877 0.00000 0.00000 -0.00001 -0.00001 1.92876 A36 1.89867 0.00000 0.00000 0.00000 0.00000 1.89867 A37 1.89667 0.00000 0.00000 0.00001 0.00001 1.89668 A38 1.89083 0.00000 0.00000 0.00000 0.00000 1.89083 A39 1.98477 0.00000 0.00000 0.00000 0.00000 1.98477 A40 2.14639 0.00000 0.00000 -0.00001 -0.00002 2.14637 A41 2.15193 0.00000 0.00000 0.00001 0.00002 2.15195 A42 1.92595 0.00000 0.00000 0.00000 0.00000 1.92595 A43 2.10973 0.00000 0.00000 -0.00001 -0.00001 2.10973 A44 2.24729 0.00000 0.00000 0.00000 0.00000 2.24729 A45 1.99295 0.00000 0.00000 0.00000 0.00000 1.99295 A46 2.08175 0.00000 0.00000 0.00000 0.00000 2.08175 A47 2.20844 0.00000 0.00000 0.00000 0.00000 2.20844 A48 2.11337 0.00000 0.00000 0.00000 0.00000 2.11336 A49 2.09043 0.00000 0.00000 0.00000 0.00000 2.09043 A50 2.07939 0.00000 0.00000 0.00000 0.00000 2.07939 A51 2.10631 0.00000 0.00000 0.00000 0.00000 2.10631 A52 2.10029 0.00000 0.00000 0.00000 0.00000 2.10029 A53 2.07645 0.00000 0.00000 0.00000 0.00000 2.07645 A54 2.08794 0.00000 0.00000 0.00000 0.00000 2.08794 A55 2.09921 0.00000 0.00000 0.00000 0.00000 2.09921 A56 2.09599 0.00000 0.00000 0.00000 0.00000 2.09599 A57 2.09185 0.00000 0.00000 0.00000 0.00000 2.09185 A58 2.09286 0.00000 0.00000 0.00000 0.00000 2.09286 A59 2.09847 0.00000 0.00000 0.00000 0.00000 2.09847 A60 2.08789 0.00000 0.00000 0.00000 0.00000 2.08788 A61 2.09572 0.00000 0.00000 0.00000 0.00000 2.09572 A62 2.09958 0.00000 0.00000 0.00000 0.00000 2.09958 A63 2.10633 0.00000 0.00000 0.00000 0.00000 2.10633 A64 2.08526 0.00000 0.00000 0.00000 0.00000 2.08526 A65 2.09158 0.00000 0.00000 0.00000 0.00000 2.09157 A66 2.09924 0.00000 0.00000 0.00000 0.00000 2.09924 A67 2.13976 0.00000 0.00000 0.00000 0.00000 2.13976 A68 2.04377 0.00000 0.00000 0.00000 0.00000 2.04377 A69 2.09304 0.00000 0.00000 0.00000 0.00000 2.09304 A70 2.08884 0.00000 0.00000 0.00000 0.00000 2.08884 A71 2.10130 0.00000 0.00000 0.00000 0.00000 2.10130 A72 2.06891 0.00000 0.00000 0.00000 0.00000 2.06890 A73 2.07603 0.00000 0.00000 0.00000 0.00000 2.07604 A74 2.13824 0.00000 0.00000 0.00000 0.00000 2.13824 A75 2.06201 0.00000 0.00000 0.00000 0.00000 2.06201 A76 2.10255 0.00000 0.00000 0.00000 0.00000 2.10255 A77 2.11863 0.00000 0.00000 0.00000 0.00000 2.11863 A78 2.08163 0.00000 0.00000 0.00000 0.00000 2.08163 A79 2.11828 0.00000 0.00000 0.00000 0.00000 2.11828 A80 2.08327 0.00000 0.00000 0.00000 0.00000 2.08327 A81 2.08377 0.00000 0.00000 0.00000 0.00000 2.08377 A82 2.05169 0.00000 0.00000 0.00000 0.00000 2.05169 A83 2.14768 0.00000 0.00000 0.00000 0.00000 2.14768 A84 3.14150 0.00000 0.00000 -0.00003 -0.00003 3.14147 A85 3.14187 0.00000 0.00001 -0.00001 0.00000 3.14188 D1 0.00025 0.00000 0.00001 0.00002 0.00002 0.00028 D2 3.12762 0.00000 0.00001 0.00000 0.00000 3.12762 D3 0.00808 0.00000 -0.00001 -0.00002 -0.00003 0.00805 D4 -3.11310 0.00000 0.00001 0.00000 0.00001 -3.11309 D5 1.26434 0.00000 0.00002 0.00000 0.00001 1.26435 D6 -0.84910 0.00000 0.00001 0.00000 0.00002 -0.84909 D7 -2.95012 0.00000 0.00000 0.00001 0.00001 -2.95011 D8 0.00508 0.00000 0.00000 0.00001 0.00001 0.00509 D9 3.08666 0.00000 0.00001 -0.00001 0.00000 3.08666 D10 -0.00609 0.00000 0.00000 -0.00002 -0.00003 -0.00611 D11 -3.14016 0.00000 0.00001 0.00001 0.00002 -3.14014 D12 -3.08130 0.00000 -0.00001 0.00000 -0.00001 -3.08131 D13 0.06781 0.00000 0.00000 0.00003 0.00004 0.06784 D14 -1.58269 0.00000 0.00003 0.00003 0.00005 -1.58264 D15 2.55887 0.00000 0.00002 0.00001 0.00003 2.55890 D16 0.51516 0.00000 0.00002 0.00001 0.00004 0.51520 D17 1.48589 0.00000 0.00003 0.00000 0.00003 1.48592 D18 -0.65574 0.00000 0.00003 -0.00002 0.00001 -0.65572 D19 -2.69945 0.00000 0.00003 -0.00001 0.00002 -2.69943 D20 -0.00262 0.00000 0.00000 0.00001 0.00001 -0.00261 D21 3.13199 0.00000 0.00001 -0.00001 0.00000 3.13199 D22 -0.00086 0.00000 0.00000 -0.00002 -0.00002 -0.00088 D23 -3.13534 0.00000 -0.00001 0.00000 -0.00001 -3.13535 D24 0.00412 0.00000 0.00000 0.00002 0.00003 0.00415 D25 3.13785 0.00000 -0.00001 -0.00001 -0.00002 3.13783 D26 -0.00853 0.00000 0.00000 -0.00002 -0.00002 -0.00854 D27 -3.13584 0.00000 0.00000 0.00001 0.00001 -3.13584 D28 0.01516 0.00000 -0.00001 0.00000 0.00000 0.01515 D29 -3.13628 0.00000 -0.00002 -0.00001 -0.00002 -3.13631 D30 0.95267 0.00000 -0.00002 -0.00008 -0.00010 0.95257 D31 3.07480 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-3.13851 0.00000 0.00001 0.00000 0.00001 -3.13850 D50 2.04344 0.00000 0.00000 -0.00001 -0.00001 2.04343 D51 -1.06627 0.00000 0.00001 0.00000 0.00001 -1.06626 D52 -2.13104 0.00000 -0.00001 0.00001 0.00000 -2.13104 D53 1.04244 0.00000 0.00001 0.00002 0.00002 1.04246 D54 1.00702 0.00000 0.00002 -0.00003 -0.00002 1.00700 D55 3.10349 0.00000 0.00001 -0.00003 -0.00002 3.10347 D56 -1.08918 0.00000 0.00001 -0.00004 -0.00002 -1.08921 D57 -1.13157 0.00000 0.00002 -0.00003 -0.00001 -1.13158 D58 0.96490 0.00000 0.00001 -0.00002 -0.00001 0.96489 D59 3.05542 0.00000 0.00002 -0.00003 -0.00002 3.05540 D60 3.08499 0.00000 0.00001 -0.00003 -0.00002 3.08497 D61 -1.10173 0.00000 0.00001 -0.00003 -0.00002 -1.10175 D62 0.98879 0.00000 0.00001 -0.00004 -0.00003 0.98876 D63 2.36965 0.00000 0.00001 0.00003 0.00004 2.36969 D64 -0.78753 0.00000 0.00002 0.00000 0.00002 -0.78751 D65 -1.76460 0.00000 0.00002 0.00002 0.00003 -1.76457 D66 1.36141 0.00000 0.00002 -0.00001 0.00001 1.36142 D67 0.30961 0.00000 0.00002 0.00002 0.00004 0.30966 D68 -2.84756 0.00000 0.00002 0.00000 0.00002 -2.84754 D69 -0.01467 0.00000 0.00001 0.00001 0.00002 -0.01464 D70 3.13762 0.00000 0.00002 0.00002 0.00004 3.13766 D71 3.10445 0.00000 -0.00001 -0.00001 -0.00001 3.10444 D72 -0.02645 0.00000 0.00001 0.00000 0.00001 -0.02644 D73 2.83199 0.00000 -0.00003 0.00008 0.00005 2.83204 D74 -0.30738 0.00000 -0.00004 0.00006 0.00002 -0.30736 D75 -0.32078 0.00000 -0.00004 0.00007 0.00003 -0.32076 D76 2.82303 0.00000 -0.00005 0.00005 0.00000 2.82303 D77 3.13260 0.00000 -0.00001 -0.00001 -0.00002 3.13258 D78 -0.02754 0.00000 -0.00001 0.00000 -0.00001 -0.02755 D79 -0.01120 0.00000 -0.00001 0.00001 0.00000 -0.01120 D80 3.11185 0.00000 0.00000 0.00002 0.00001 3.11186 D81 -3.13624 0.00000 0.00001 0.00001 0.00002 -3.13621 D82 -0.00115 0.00000 0.00000 0.00000 0.00000 -0.00115 D83 0.00753 0.00000 0.00001 -0.00001 0.00000 0.00753 D84 -3.14057 0.00000 0.00000 -0.00002 -0.00002 -3.14059 D85 0.00727 0.00000 0.00000 0.00000 0.00000 0.00727 D86 3.13920 0.00000 0.00000 0.00001 0.00001 3.13921 D87 -3.11602 0.00000 0.00000 -0.00001 -0.00001 -3.11604 D88 0.01591 0.00000 0.00000 0.00000 0.00000 0.01590 D89 3.13797 0.00000 0.00001 0.00000 0.00001 3.13798 D90 0.00040 0.00000 0.00001 0.00000 0.00000 0.00040 D91 0.00602 0.00000 0.00001 -0.00001 -0.00001 0.00602 D92 -3.13155 0.00000 0.00000 -0.00001 -0.00001 -3.13156 D93 -3.14158 0.00000 -0.00001 0.00000 -0.00001 -3.14158 D94 0.00317 0.00000 0.00000 0.00001 0.00000 0.00318 D95 -0.00401 0.00000 -0.00001 0.00001 0.00000 -0.00401 D96 3.14074 0.00000 0.00000 0.00001 0.00001 3.14075 D97 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00002 D98 -3.13508 0.00000 0.00001 0.00001 0.00002 -3.13506 D99 3.13841 0.00000 -0.00001 0.00000 -0.00001 3.13840 D100 0.00335 0.00000 0.00000 0.00001 0.00001 0.00336 D101 -3.10967 0.00000 0.00002 0.00001 0.00003 -3.10964 D102 0.02718 0.00000 0.00002 0.00001 0.00003 0.02721 D103 0.00175 0.00000 0.00000 0.00000 0.00000 0.00175 D104 3.13860 0.00000 0.00000 0.00000 0.00000 3.13861 D105 -0.02212 0.00000 -0.00002 0.00001 -0.00002 -0.02214 D106 3.10873 0.00000 -0.00001 -0.00001 -0.00002 3.10871 D107 -3.13279 0.00000 0.00000 0.00001 0.00001 -3.13278 D108 -0.00194 0.00000 0.00001 0.00000 0.00001 -0.00193 D109 3.13917 0.00000 0.00000 -0.00001 -0.00001 3.13916 D110 -0.00043 0.00000 -0.00001 0.00000 -0.00001 -0.00043 D111 0.00235 0.00000 0.00000 -0.00001 -0.00001 0.00235 D112 -3.13724 0.00000 -0.00001 0.00000 -0.00001 -3.13725 D113 -3.14042 0.00000 0.00000 0.00000 0.00000 -3.14042 D114 0.00063 0.00000 0.00000 0.00000 0.00000 0.00062 D115 -0.00083 0.00000 0.00001 -0.00001 0.00000 -0.00083 D116 3.14022 0.00000 0.00000 -0.00001 0.00000 3.14021 D117 0.00068 0.00000 0.00000 0.00001 0.00001 0.00069 D118 3.14116 0.00000 0.00000 0.00000 0.00000 3.14115 D119 -3.14036 0.00000 0.00000 0.00001 0.00001 -3.14035 D120 0.00011 0.00000 0.00000 0.00000 0.00000 0.00011 D121 3.13176 0.00000 0.00000 -0.00002 -0.00001 3.13174 D122 0.00072 0.00000 -0.00001 0.00000 -0.00001 0.00071 D123 -0.00874 0.00000 0.00000 -0.00001 0.00000 -0.00874 D124 -3.13978 0.00000 -0.00001 0.00001 0.00000 -3.13978 Item Value Threshold Converged? Maximum Force 0.000002 0.000002 NO RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000361 0.000006 NO RMS Displacement 0.000073 0.000004 NO Predicted change in Energy=-3.269081D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992894 7.927679 6.677243 2 9 0 -2.007058 10.812353 2.835596 3 9 0 2.412016 9.469416 -0.000117 4 8 0 1.072949 8.393475 4.471178 5 7 0 1.117246 11.169689 5.084467 6 7 0 2.151704 10.906479 5.914821 7 7 0 2.699754 12.550769 4.462504 8 7 0 -0.511366 7.358212 6.486221 9 7 0 3.789810 4.281908 11.978613 10 6 0 3.071522 11.759207 5.503320 11 6 0 1.464164 12.145283 4.227338 12 6 0 -0.104930 10.396183 5.145272 13 6 0 -0.064526 9.169059 4.193399 14 6 0 -1.365223 8.319465 4.372152 15 6 0 -1.373774 7.104259 3.433534 16 6 0 -1.499376 7.859328 5.800356 17 6 0 -2.209235 7.235684 8.040541 18 6 0 -0.890919 7.007134 7.765328 19 6 0 2.997883 4.744249 11.268427 20 6 0 0.109718 6.429009 8.681392 21 6 0 -0.108387 6.398419 10.064214 22 6 0 0.832833 5.843569 10.916351 23 6 0 2.017545 5.316184 10.389614 24 6 0 2.251338 5.348993 9.010533 25 6 0 1.300655 5.902678 8.167339 26 6 0 0.062413 9.652389 2.751320 27 6 0 1.187942 9.325455 1.997115 28 6 0 1.313227 9.799656 0.701539 29 6 0 0.352910 10.600228 0.105759 30 6 0 -0.775637 10.932546 0.846802 31 6 0 -0.899309 10.457737 2.141241 32 1 0 4.042576 11.816483 5.974472 33 1 0 0.794751 12.524731 3.468831 34 1 0 0.904631 7.946577 5.320386 35 1 0 -2.219835 8.957040 4.135846 36 1 0 -2.757752 7.022065 8.945758 37 1 0 -1.011584 6.825491 10.485830 38 1 0 0.658221 5.825359 11.985899 39 1 0 3.170070 4.940534 8.605430 40 1 0 1.475489 5.924381 7.098189 41 1 0 1.961255 8.705443 2.430138 42 1 0 0.485419 10.953751 -0.909475 43 1 0 -1.558960 11.555815 0.432474 44 1 0 -0.946221 11.045245 4.900631 45 1 0 -0.210392 10.061477 6.177567 46 1 0 -0.494564 6.482381 3.614624 47 1 0 -2.270349 6.502867 3.599983 48 1 0 -1.365115 7.426672 2.389962 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.904230 0.000000 3 F 8.727952 5.419683 0.000000 4 O 4.649168 4.244119 4.789909 0.000000 5 N 5.471820 3.866056 5.515465 2.843493 0.000000 6 N 5.993448 5.175499 6.092570 3.092411 1.352358 7 N 7.660565 5.274751 5.430701 4.464265 2.190559 8 N 2.553186 5.243591 7.421316 2.764457 4.375460 9 N 9.348863 12.642989 13.126254 8.980418 10.105117 10 C 7.268827 5.814230 5.997159 4.048180 2.083787 11 C 6.607237 3.970268 5.092158 3.780022 1.344174 12 C 4.096435 3.020909 5.802494 2.419223 1.447661 13 C 4.035573 2.884004 4.879452 1.404472 2.488595 14 C 2.848904 2.997908 5.891236 2.441304 3.846274 15 C 3.717690 3.809008 5.631708 2.953851 5.045640 16 C 1.733262 4.215199 7.178918 2.944297 4.279918 17 C 1.718010 6.318615 9.539272 4.985335 5.939717 18 C 2.539612 6.326747 8.790584 4.078008 5.342903 19 C 8.191617 11.531867 12.233174 7.951404 9.113970 20 C 3.986079 7.607087 9.482260 4.744770 6.035481 21 C 4.704316 8.679901 10.820084 6.054573 7.004647 22 C 6.078629 9.902141 11.610765 6.935411 7.903120 23 C 6.760629 10.171947 11.196047 6.737200 7.951015 24 C 6.292522 9.279660 9.909365 5.591352 7.112008 25 C 4.975498 7.967017 8.981319 4.462906 6.105665 26 C 5.265206 2.373886 3.622778 2.358804 2.976315 27 C 6.429368 3.622423 2.346917 2.646280 3.596935 28 C 7.599738 4.074807 1.344885 4.030540 4.596243 29 C 7.843553 3.614756 2.351566 4.944198 5.069125 30 C 6.923836 2.342253 3.608206 4.795858 4.647263 31 C 5.599965 1.354619 4.065349 3.685048 3.638124 32 H 8.069357 6.889042 6.622927 4.774470 3.125381 33 H 6.765578 3.344153 4.897356 4.260208 2.133172 34 H 4.126999 4.781714 5.735765 0.974271 3.238721 35 H 2.848843 2.275546 6.230792 3.357451 4.114828 36 H 2.453892 7.229378 10.618132 6.047884 6.864981 37 H 4.432351 8.684015 11.343124 6.555905 7.251117 38 H 6.777331 10.756481 12.649883 7.952249 8.740843 39 H 7.114989 9.724809 9.754018 5.780378 7.444034 40 H 4.914962 7.361394 7.989388 3.627624 5.629980 41 H 6.571637 4.511206 2.587080 2.247722 3.718914 42 H 8.877729 4.500889 2.596528 5.987623 6.031018 43 H 7.363197 2.555097 4.506533 5.765280 5.380725 44 H 4.130912 2.333235 6.146407 3.360559 2.075374 45 H 3.541904 3.867893 6.737310 2.709420 2.045880 46 H 4.208346 4.652224 5.516969 2.615925 5.170032 47 H 3.467231 4.384664 6.609514 3.938403 5.954722 48 H 4.613183 3.474698 4.914469 3.348182 5.237619 6 7 8 9 10 6 N 0.000000 7 N 2.261255 0.000000 8 N 4.473102 6.431902 0.000000 9 N 9.128960 11.227385 7.624312 0.000000 10 C 1.320054 1.359441 5.759509 9.917427 0.000000 11 C 2.203394 1.321516 5.649895 11.283774 2.088250 12 C 2.438238 3.602036 3.345534 9.962325 3.475037 13 C 3.300545 4.376028 2.955650 9.967433 4.273120 14 C 4.630469 5.868231 2.474341 10.036657 5.726786 15 C 5.748274 6.878726 3.182317 10.375290 6.761155 16 C 4.756954 6.436781 1.302955 8.885060 6.015845 17 C 6.083684 8.071595 2.305143 7.760268 7.401766 18 C 5.280798 7.384678 1.379649 6.862059 6.587854 19 C 8.206716 10.361043 6.482062 1.159859 9.080282 20 C 5.645472 7.872943 2.463318 5.387466 6.876295 21 C 6.530550 8.781584 3.726342 4.831199 7.723446 22 C 7.237940 9.493369 4.871043 3.508690 8.325107 23 C 7.161925 9.377380 5.079542 2.595298 8.154709 24 C 6.362312 8.529432 4.247546 3.509283 7.352828 25 C 5.553030 7.738242 2.868477 4.832039 6.673222 26 C 3.993197 4.276018 4.420629 11.308338 4.589873 27 C 4.333232 4.332017 5.187463 11.482047 4.665244 28 C 5.395036 4.861680 6.538527 12.796539 5.476180 29 C 6.088896 5.319165 7.208879 13.881575 6.153678 30 C 5.852763 5.269753 6.681972 13.747419 6.096488 31 C 4.873393 4.766791 5.351299 12.526077 5.363292 32 H 2.099301 2.151370 6.393470 9.637605 1.080838 33 H 3.231552 2.148744 6.124011 12.220103 3.147835 34 H 3.266429 5.015676 1.926238 8.129333 4.389194 35 H 5.106410 6.101143 3.316532 10.930769 6.141709 36 H 6.955430 8.969420 3.347920 7.718630 8.262647 37 H 6.896011 9.101279 4.065818 5.634857 8.114106 38 H 8.056442 10.295653 5.827867 3.491296 9.113639 39 H 6.623364 8.677598 4.887657 3.492310 7.491802 40 H 5.165165 7.235653 2.525465 5.645559 6.255887 41 H 4.125996 4.411623 4.937681 10.681042 4.472428 42 H 7.024939 6.025936 8.283587 14.884063 6.961368 43 H 6.651826 5.947076 7.440777 14.657161 6.869950 44 H 3.262664 3.968840 4.037004 10.875226 4.124953 45 H 2.522412 4.196065 2.737424 9.113571 3.756043 46 H 5.645023 6.909985 3.002238 9.651645 6.642969 47 H 6.656187 7.875467 3.486546 10.576371 7.732230 48 H 6.074678 6.861120 4.184843 11.331594 6.938848 11 12 13 14 15 11 C 0.000000 12 C 2.522699 0.000000 13 C 3.346035 1.553553 0.000000 14 C 4.760597 2.549276 1.563834 0.000000 15 C 5.839173 3.921323 2.560259 1.535514 0.000000 16 C 5.443010 2.968038 2.521211 1.506482 2.487520 17 C 7.220702 4.774875 4.810221 3.917143 4.683992 18 C 6.668161 4.355241 4.256234 3.668899 4.359705 19 C 10.329789 8.891841 8.888944 8.909403 9.277207 20 C 7.372171 5.318711 5.261209 4.931411 5.495154 21 C 8.340772 6.338621 6.491906 6.137558 6.787145 22 C 9.211572 7.410198 7.553954 7.334033 7.902594 23 C 9.215013 7.603579 7.587671 7.528125 7.942626 24 C 8.347943 6.779850 6.569697 6.589218 6.879339 25 C 7.383797 5.594653 5.322140 5.229838 5.568238 26 C 3.218394 2.512417 1.526208 2.538096 3.003500 27 C 3.605777 3.567754 2.533140 3.629252 3.682309 28 C 4.237453 4.702528 3.806433 4.778960 4.684969 29 C 4.539769 5.064380 4.351011 5.133807 5.126141 30 C 4.232667 4.383421 3.849062 4.427630 4.658834 31 C 3.575698 3.107898 2.562987 3.125100 3.625045 32 H 3.131900 4.461685 5.200900 6.636329 7.615659 33 H 1.080476 2.854925 3.538911 4.813081 5.838259 34 H 4.374581 2.655267 1.924533 2.488058 3.075848 35 H 4.872896 2.750072 2.166477 1.092111 2.154498 36 H 8.144656 5.732873 5.869240 4.953812 5.683904 37 H 8.578941 6.487944 6.781145 6.303496 7.067091 38 H 10.039236 8.262507 8.510333 8.263415 8.882992 39 H 8.601524 7.243095 6.914410 7.064467 7.216421 40 H 6.851390 5.129193 4.619242 4.608400 4.789584 41 H 3.912739 3.807843 2.725402 3.871157 3.833146 42 H 5.363259 6.108957 5.433865 6.185462 6.094007 43 H 4.887508 5.066498 4.698349 5.102211 5.371871 44 H 2.733745 1.090367 2.190350 2.807976 4.226883 45 H 3.309045 1.090314 2.180507 2.761841 4.198608 46 H 6.023329 4.220491 2.781754 2.169510 1.092033 47 H 6.795367 4.715385 3.510894 2.171526 1.092348 48 H 5.800523 4.242381 2.824859 2.173973 1.092276 16 17 18 19 20 16 C 0.000000 17 C 2.431308 0.000000 18 C 2.226560 1.365992 0.000000 19 C 7.734911 6.613666 5.702204 0.000000 20 C 3.596576 2.537510 1.474678 4.227607 0.000000 21 C 4.716947 3.034770 2.503551 3.719586 1.400251 22 C 5.972929 4.411626 3.775466 2.453549 2.420883 23 C 6.316455 5.202720 4.266773 1.435438 2.792169 24 C 5.538490 4.939352 3.764803 2.453799 2.421013 25 C 4.155871 3.756636 2.486852 3.720119 1.399859 26 C 3.866636 6.243133 5.748608 10.259042 6.749679 27 C 4.882197 7.240922 6.555041 10.498598 7.364205 28 C 6.137878 8.534790 7.909080 11.834455 8.745727 29 C 6.585737 8.991413 8.551400 12.879966 9.539376 30 C 5.874195 8.214127 7.955386 12.694280 9.080006 31 C 4.527796 6.848304 6.598264 11.451531 7.747410 32 H 6.811947 8.021066 7.118734 8.895720 7.198588 33 H 5.697808 7.609105 7.193418 11.234919 8.049714 34 H 2.453005 4.195328 3.175578 7.072185 3.772434 35 H 2.120054 4.267297 4.329122 9.790092 5.699101 36 H 3.489710 1.079778 2.208779 6.611397 2.940066 37 H 4.822906 2.753554 2.729227 4.584741 2.161137 38 H 6.859533 5.077123 4.648618 2.675366 3.403678 39 H 6.179929 5.875691 4.633383 2.675767 3.403981 40 H 3.778653 4.023026 2.686506 4.593612 2.150932 41 H 4.904105 7.143515 6.283582 9.740688 6.905687 42 H 7.650929 10.059224 9.629243 13.898622 10.611276 43 H 6.517800 8.773201 8.654913 13.586026 9.854606 44 H 3.356419 5.095782 4.951352 9.788122 6.059603 45 H 2.579385 3.930795 3.509005 8.030118 4.423396 46 H 2.771833 4.805862 4.202476 8.590633 5.102954 47 H 2.697411 4.501034 4.416697 9.468475 5.611674 48 H 3.440350 5.716473 5.412526 10.249794 6.538543 21 22 23 24 25 21 C 0.000000 22 C 1.385601 0.000000 23 C 2.407635 1.399690 0.000000 24 C 2.789236 2.426707 1.399143 0.000000 25 C 2.414393 2.789161 2.407574 1.386124 0.000000 26 C 8.005992 9.042587 8.998264 7.904958 6.702749 27 C 8.679061 9.581357 9.337908 8.132103 7.056895 28 C 10.062260 10.964660 10.698428 9.472477 8.421684 29 C 10.818448 11.820534 11.681173 10.510685 9.378394 30 C 10.293892 11.396520 11.419749 10.343363 9.121449 31 C 8.937400 10.064463 10.147870 9.122117 7.867799 32 H 7.956878 8.390490 8.114685 7.365774 6.877491 33 H 9.046902 10.005245 10.067553 9.182773 8.135325 34 H 5.091847 5.978513 5.818472 4.709378 3.526968 35 H 6.793402 8.061497 8.385753 7.534718 6.162461 36 H 2.942620 4.261970 5.272401 5.281510 4.281312 37 H 1.084397 2.133399 3.385689 3.873398 3.401975 38 H 2.146849 1.083861 2.157579 3.408482 3.872997 39 H 3.873211 3.408593 2.157021 1.083982 2.147640 40 H 3.395685 3.872711 3.390752 2.142445 1.083568 41 H 8.239229 9.026598 8.651214 7.392665 6.419296 42 H 11.896450 12.887390 12.720023 11.529889 10.419526 43 H 11.021493 12.176292 12.282874 11.252826 9.998174 44 H 6.996967 8.149315 8.469650 7.717704 6.493522 45 H 5.341762 6.429240 6.724794 6.024393 4.851604 46 H 6.461686 7.448844 7.319234 6.159576 4.928091 47 H 6.816983 7.974562 8.117471 7.145007 5.828639 48 H 7.844158 8.946311 8.938175 7.824796 6.542704 26 27 28 29 30 26 C 0.000000 27 C 1.393746 0.000000 28 C 2.405789 1.385308 0.000000 29 C 2.825204 2.428899 1.384947 0.000000 30 C 2.443015 2.785966 2.380734 1.390395 0.000000 31 C 1.394880 2.378960 2.720501 2.394064 1.384309 32 H 5.560010 5.493043 6.270626 7.038090 7.091511 33 H 3.049835 3.543433 3.918259 3.899896 3.446188 34 H 3.196753 3.609114 4.993455 5.876955 5.634915 35 H 2.758456 4.040154 4.998699 5.055758 4.099530 36 H 7.296780 8.316114 9.604948 10.031204 9.209437 37 H 8.304665 9.118444 10.487266 11.129077 10.480192 38 H 10.013921 10.597504 11.981688 12.807433 12.337699 39 H 8.132018 8.174729 9.462052 10.593061 10.567362 40 H 5.898314 6.137667 7.480723 8.486331 8.320405 41 H 2.146034 1.081636 2.145995 3.402899 3.867495 42 H 3.908184 3.404872 2.147690 1.083161 2.162226 43 H 3.410121 3.868859 3.377269 2.162206 1.083386 44 H 2.752622 3.992835 4.928384 4.987643 4.058982 45 H 3.461351 4.469144 5.690066 6.121635 5.430960 46 H 3.332337 3.678346 4.770585 5.476040 5.248220 47 H 4.010174 4.742991 5.666728 5.989946 5.425516 48 H 2.668751 3.205902 3.956683 4.270908 3.875563 31 32 33 34 35 31 C 0.000000 32 H 6.400162 0.000000 33 H 2.984091 4.162718 0.000000 34 H 4.434759 5.025007 4.939618 0.000000 35 H 2.823886 7.125641 4.718163 3.490912 0.000000 36 H 7.845961 8.835126 8.537936 5.235561 5.212364 37 H 9.101537 8.414683 9.218593 5.622324 6.806296 38 H 10.991002 9.136996 10.837006 6.999239 8.928269 39 H 9.422586 7.413628 9.462920 4.996001 8.072211 40 H 7.124768 6.524534 7.563086 2.752407 5.623871 41 H 3.367019 5.154878 4.126327 3.169521 4.522638 42 H 3.386794 7.796563 4.661891 6.930369 6.063046 43 H 2.135602 7.884091 3.962097 6.556490 4.572236 44 H 2.821631 5.161011 2.696278 3.633674 2.562731 45 H 4.113825 4.605327 3.796734 2.539850 3.070223 46 H 4.258889 7.389666 6.180096 2.647875 3.061401 47 H 4.432683 8.586369 6.758320 3.889034 2.512502 48 H 3.076718 7.833408 5.640850 3.742918 2.474002 36 37 38 39 40 36 H 0.000000 37 H 2.336571 0.000000 38 H 4.726885 2.457382 0.000000 39 H 6.291874 4.957338 4.303472 0.000000 40 H 4.747500 4.298097 4.956555 2.472111 0.000000 41 H 8.219251 8.790117 10.065056 7.332804 5.455362 42 H 11.095132 12.212147 13.878795 11.571498 9.507760 43 H 9.719464 11.124097 13.085704 11.529218 9.238652 44 H 5.985873 7.000360 8.945528 8.242383 6.075952 45 H 4.836315 5.447443 7.241264 6.598947 4.561283 46 H 5.816723 6.899167 8.475780 6.380829 4.040755 47 H 5.392999 7.007386 8.908374 7.556027 5.157848 48 H 6.714284 8.125852 9.936806 8.085841 5.700291 41 42 43 44 45 41 H 0.000000 42 H 4.287890 0.000000 43 H 4.950473 2.518490 0.000000 44 H 4.475647 5.984589 4.538783 0.000000 45 H 4.538513 7.176802 6.087509 1.771950 0.000000 46 H 3.517962 6.435915 6.082659 4.762093 4.411276 47 H 4.911858 6.909403 6.005953 4.906953 4.852944 48 H 3.563931 5.172142 4.573747 4.424139 4.756210 46 47 48 46 H 0.000000 47 H 1.775963 0.000000 48 H 1.774638 1.771162 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2319117 0.0729733 0.0655469 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.4758633193 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4334073352 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-13308.chk" B after Tr= 0.000025 -0.000009 0.000001 Rot= 1.000000 0.000000 0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 7.77D-15 for 902. Iteration 1 A*A^-1 deviation from orthogonality is 2.28D-15 for 3671 3559. Iteration 1 A^-1*A deviation from unit magnitude is 7.55D-15 for 902. Iteration 1 A^-1*A deviation from orthogonality is 2.67D-15 for 3671 3472. Error on total polarization charges = 0.01037 SCF Done: E(RwB97XD) = -1794.99735037 A.U. after 5 cycles NFock= 5 Conv=0.26D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001144 0.000003772 0.000001721 2 9 0.000000135 0.000000478 0.000001696 3 9 -0.000002530 -0.000000262 -0.000000743 4 8 -0.000002294 -0.000001078 0.000005019 5 7 0.000003543 -0.000004771 0.000001164 6 7 0.000002134 -0.000002815 0.000001840 7 7 0.000002958 -0.000003411 -0.000003241 8 7 -0.000002946 0.000003642 -0.000002250 9 7 -0.000000892 -0.000003102 -0.000004054 10 6 -0.000003972 -0.000000110 -0.000002174 11 6 0.000003519 0.000004634 0.000001957 12 6 0.000002780 0.000000369 0.000001333 13 6 0.000002048 -0.000002130 0.000000899 14 6 0.000001730 0.000000906 0.000002650 15 6 -0.000002823 0.000000664 0.000000345 16 6 -0.000001249 -0.000001130 0.000001349 17 6 -0.000001177 -0.000000298 0.000000825 18 6 0.000000598 0.000000244 0.000000174 19 6 0.000000030 -0.000001763 0.000000970 20 6 -0.000001167 -0.000000877 0.000001900 21 6 0.000001375 0.000000203 -0.000001425 22 6 0.000000182 -0.000001472 -0.000001750 23 6 0.000000649 -0.000002315 -0.000002117 24 6 -0.000002599 -0.000000228 -0.000002434 25 6 0.000001739 -0.000003229 0.000000500 26 6 -0.000000936 0.000003597 -0.000000008 27 6 0.000001857 -0.000001311 -0.000002314 28 6 0.000000026 -0.000000448 0.000000236 29 6 -0.000001495 0.000001178 -0.000000507 30 6 0.000000607 0.000001634 -0.000000150 31 6 -0.000000990 0.000003652 0.000000194 32 1 0.000001523 -0.000002674 -0.000001330 33 1 0.000001616 -0.000000061 -0.000000800 34 1 0.000002925 -0.000000583 -0.000001277 35 1 -0.000001516 0.000002426 0.000001250 36 1 0.000000799 0.000001291 0.000001455 37 1 0.000000344 0.000000649 0.000000599 38 1 0.000001070 -0.000000932 -0.000000117 39 1 -0.000001048 -0.000002204 -0.000001377 40 1 -0.000000562 -0.000000372 -0.000001425 41 1 -0.000002024 0.000000265 -0.000001045 42 1 -0.000000994 0.000000672 0.000000195 43 1 -0.000000387 0.000001921 0.000001254 44 1 0.000000917 0.000000899 0.000000014 45 1 0.000001558 0.000000929 0.000001301 46 1 -0.000002569 0.000001216 -0.000000192 47 1 -0.000002064 0.000001420 0.000000250 48 1 -0.000001571 0.000000917 -0.000000358 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005019 RMS 0.000001849 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000005814 RMS 0.000001183 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 43 42 45 44 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 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= 6.99D-10 DEPred=-3.27D-10 R=-2.14D+00 Trust test=-2.14D+00 RLast= 3.49D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 ITU= 0 -1 -1 -1 0 -1 -1 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 0 0 ITU= -1 0 -1 -1 0 0 -1 -1 -1 -1 0 0 -1 0 -1 0 0 -1 0 -1 ITU= 0 -1 0 -1 0 1 -1 0 0 0 0 0 -1 0 0 -1 -1 0 -1 -1 ITU= 0 -1 -1 0 0 -1 0 -1 0 0 0 -1 0 0 0 -1 0 0 0 0 Eigenvalues --- 0.00018 0.00203 0.00295 0.00397 0.00511 Eigenvalues --- 0.00784 0.00878 0.00985 0.01200 0.01572 Eigenvalues --- 0.01707 0.01874 0.01908 0.01979 0.02003 Eigenvalues --- 0.02077 0.02097 0.02150 0.02163 0.02175 Eigenvalues --- 0.02214 0.02238 0.02243 0.02270 0.02305 Eigenvalues --- 0.02354 0.02386 0.02523 0.02602 0.02771 Eigenvalues --- 0.02922 0.03182 0.03370 0.04275 0.04436 Eigenvalues --- 0.04772 0.04948 0.05416 0.05476 0.05626 Eigenvalues --- 0.05749 0.05904 0.06306 0.06501 0.06944 Eigenvalues --- 0.08166 0.08415 0.08890 0.09231 0.11627 Eigenvalues --- 0.12330 0.13552 0.14291 0.14700 0.15029 Eigenvalues --- 0.15338 0.15611 0.15763 0.15814 0.15886 Eigenvalues --- 0.15988 0.16008 0.16062 0.16443 0.17778 Eigenvalues --- 0.18629 0.19387 0.20517 0.21216 0.21419 Eigenvalues --- 0.21754 0.22009 0.22059 0.22454 0.22606 Eigenvalues --- 0.23204 0.23530 0.23876 0.24486 0.24567 Eigenvalues --- 0.24845 0.25211 0.26301 0.26672 0.27923 Eigenvalues --- 0.28836 0.29429 0.30248 0.30756 0.31009 Eigenvalues --- 0.31687 0.32700 0.33816 0.34284 0.34400 Eigenvalues --- 0.34487 0.34616 0.34725 0.35352 0.35501 Eigenvalues --- 0.35535 0.35556 0.35589 0.35685 0.35697 Eigenvalues --- 0.36044 0.36140 0.36405 0.37022 0.37216 Eigenvalues --- 0.37757 0.37857 0.38737 0.39814 0.41330 Eigenvalues --- 0.41768 0.42842 0.43548 0.44199 0.44918 Eigenvalues --- 0.45573 0.46279 0.47070 0.47214 0.47614 Eigenvalues --- 0.48349 0.48776 0.49220 0.49976 0.51308 Eigenvalues --- 0.52244 0.52610 0.53218 0.54827 0.58875 Eigenvalues --- 0.62166 0.63481 1.28531 En-DIIS/RFO-DIIS IScMMF= 0 using points: 113 112 111 110 109 RFO step: Lambda=-6.65568882D-10. DidBck=T Rises=F RFO-DIIS coefs: 0.12745 0.40837 0.03244 0.07811 0.35362 Iteration 1 RMS(Cart)= 0.00005738 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27539 0.00000 0.00000 0.00000 0.00000 3.27539 R2 3.24657 0.00000 0.00000 0.00000 0.00001 3.24658 R3 2.55986 0.00000 0.00000 0.00000 0.00000 2.55986 R4 2.54147 0.00000 0.00000 0.00000 0.00000 2.54146 R5 2.65407 0.00000 0.00000 0.00000 -0.00001 2.65406 R6 1.84110 0.00000 0.00000 0.00000 -0.00001 1.84110 R7 2.55559 0.00000 0.00000 0.00000 0.00000 2.55559 R8 2.54012 0.00000 0.00001 0.00000 0.00001 2.54013 R9 2.73568 0.00000 0.00000 0.00000 0.00000 2.73568 R10 2.49454 0.00000 0.00000 0.00000 0.00000 2.49454 R11 2.56897 0.00000 0.00000 0.00000 0.00000 2.56897 R12 2.49730 0.00000 -0.00001 0.00000 -0.00001 2.49730 R13 2.46223 0.00000 -0.00001 -0.00001 -0.00001 2.46222 R14 2.60716 0.00000 0.00000 0.00000 0.00000 2.60716 R15 2.19182 0.00000 0.00000 0.00000 0.00000 2.19182 R16 2.04249 0.00000 0.00000 0.00000 0.00000 2.04249 R17 2.04180 0.00000 0.00000 0.00000 0.00000 2.04180 R18 2.93579 0.00000 0.00000 0.00001 0.00001 2.93580 R19 2.06050 0.00000 0.00000 0.00000 0.00000 2.06050 R20 2.06039 0.00000 0.00000 0.00000 0.00000 2.06040 R21 2.95522 0.00000 0.00001 -0.00001 0.00000 2.95522 R22 2.88412 0.00001 0.00001 0.00001 0.00002 2.88414 R23 2.90170 0.00000 0.00001 0.00000 0.00001 2.90171 R24 2.84684 0.00000 -0.00001 0.00000 -0.00001 2.84683 R25 2.06379 0.00000 0.00000 0.00000 0.00000 2.06379 R26 2.06364 0.00000 0.00000 0.00000 0.00000 2.06364 R27 2.06424 0.00000 0.00000 0.00000 0.00000 2.06424 R28 2.06410 0.00000 0.00000 0.00000 0.00000 2.06411 R29 2.58135 0.00000 0.00000 0.00000 0.00000 2.58135 R30 2.04049 0.00000 0.00000 0.00000 0.00000 2.04049 R31 2.78674 0.00000 0.00000 0.00000 0.00000 2.78674 R32 2.71259 0.00000 0.00000 0.00000 -0.00001 2.71258 R33 2.64609 0.00000 0.00000 0.00000 0.00000 2.64609 R34 2.64535 0.00000 0.00000 0.00000 0.00001 2.64536 R35 2.61841 0.00000 0.00000 0.00000 0.00000 2.61841 R36 2.04921 0.00000 0.00000 0.00000 0.00000 2.04922 R37 2.64503 0.00000 0.00000 0.00000 0.00000 2.64503 R38 2.04820 0.00000 0.00000 0.00000 0.00000 2.04820 R39 2.64400 0.00000 0.00000 0.00000 0.00000 2.64400 R40 2.61940 0.00000 -0.00001 0.00000 -0.00001 2.61938 R41 2.04843 0.00000 0.00000 0.00000 0.00000 2.04843 R42 2.04765 0.00000 0.00000 0.00000 0.00000 2.04765 R43 2.63380 0.00000 0.00000 0.00000 0.00001 2.63380 R44 2.63594 0.00000 0.00000 0.00000 0.00000 2.63595 R45 2.61785 0.00000 0.00000 0.00000 0.00000 2.61785 R46 2.04400 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61717 0.00000 0.00000 0.00000 0.00000 2.61717 R48 2.62747 0.00000 0.00000 0.00000 0.00000 2.62747 R49 2.04688 0.00000 0.00000 0.00000 0.00000 2.04688 R50 2.61596 0.00000 0.00000 0.00000 0.00000 2.61597 R51 2.04730 0.00000 0.00000 0.00000 0.00000 2.04730 A1 1.56332 0.00000 0.00000 0.00000 0.00000 1.56332 A2 1.86062 0.00001 0.00002 0.00000 0.00002 1.86063 A3 1.91279 0.00000 0.00000 0.00000 0.00000 1.91280 A4 2.11297 0.00000 0.00000 0.00000 0.00000 2.11298 A5 2.25554 0.00000 0.00000 0.00000 -0.00001 2.25554 A6 1.78838 0.00000 -0.00001 0.00000 -0.00001 1.78837 A7 1.78572 0.00000 0.00000 0.00000 0.00000 1.78572 A8 1.95766 0.00000 0.00000 0.00000 0.00000 1.95767 A9 2.00892 0.00000 0.00001 0.00000 0.00001 2.00894 A10 2.12277 0.00000 0.00000 0.00000 -0.00001 2.12277 A11 2.15146 0.00000 0.00000 0.00000 0.00000 2.15146 A12 1.92894 0.00000 0.00000 0.00000 0.00000 1.92894 A13 2.14437 0.00000 0.00000 0.00000 0.00000 2.14437 A14 2.20985 0.00000 0.00000 0.00000 0.00000 2.20985 A15 1.95450 0.00000 0.00000 0.00000 -0.00001 1.95449 A16 1.90065 0.00000 0.00000 0.00000 0.00000 1.90065 A17 1.86027 0.00000 0.00000 0.00000 0.00000 1.86027 A18 1.93135 0.00000 -0.00001 0.00001 0.00000 1.93134 A19 1.91786 0.00000 0.00001 0.00000 0.00001 1.91787 A20 1.89709 0.00000 0.00000 0.00000 0.00001 1.89709 A21 1.91354 0.00000 0.00000 0.00000 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0.00001 0.00002 -0.00873 D124 -3.13978 0.00000 0.00000 0.00000 0.00000 -3.13978 Item Value Threshold Converged? Maximum Force 0.000006 0.000002 NO RMS Force 0.000001 0.000001 NO Maximum Displacement 0.000269 0.000006 NO RMS Displacement 0.000057 0.000004 NO Predicted change in Energy=-9.345887D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992924 7.927636 6.677227 2 9 0 -2.007021 10.812375 2.835660 3 9 0 2.411977 9.469389 -0.000149 4 8 0 1.072975 8.393450 4.471208 5 7 0 1.117268 11.169692 5.084449 6 7 0 2.151754 10.906544 5.914789 7 7 0 2.699728 12.550771 4.462362 8 7 0 -0.511384 7.358231 6.486234 9 7 0 3.789802 4.281889 11.978578 10 6 0 3.071532 11.759280 5.503219 11 6 0 1.464136 12.145262 4.227266 12 6 0 -0.104888 10.396158 5.145314 13 6 0 -0.064493 9.169039 4.193429 14 6 0 -1.365205 8.319463 4.372167 15 6 0 -1.373770 7.104254 3.433546 16 6 0 -1.499390 7.859331 5.800364 17 6 0 -2.209271 7.235637 8.040530 18 6 0 -0.890946 7.007113 7.765328 19 6 0 2.997854 4.744253 11.268430 20 6 0 0.109694 6.428999 8.681395 21 6 0 -0.108427 6.398393 10.064212 22 6 0 0.832792 5.843546 10.916351 23 6 0 2.017522 5.316196 10.389620 24 6 0 2.251337 5.349038 9.010544 25 6 0 1.300653 5.902704 8.167348 26 6 0 0.062441 9.652395 2.751347 27 6 0 1.187950 9.325443 1.997114 28 6 0 1.313219 9.799654 0.701541 29 6 0 0.352907 10.600255 0.105786 30 6 0 -0.775615 10.932595 0.846856 31 6 0 -0.899277 10.457769 2.141291 32 1 0 4.042601 11.816594 5.974331 33 1 0 0.794700 12.524650 3.468749 34 1 0 0.904670 7.946549 5.320412 35 1 0 -2.219806 8.957051 4.135847 36 1 0 -2.757788 7.021994 8.945743 37 1 0 -1.011640 6.825442 10.485822 38 1 0 0.658171 5.825316 11.985898 39 1 0 3.170088 4.940611 8.605452 40 1 0 1.475507 5.924439 7.098201 41 1 0 1.961254 8.705412 2.430120 42 1 0 0.485404 10.953783 -0.909449 43 1 0 -1.558936 11.555881 0.432552 44 1 0 -0.946208 11.045197 4.900710 45 1 0 -0.210287 10.061451 6.177616 46 1 0 -0.494604 6.482329 3.614684 47 1 0 -2.270383 6.502904 3.599945 48 1 0 -1.365034 7.426653 2.389970 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.904219 0.000000 3 F 8.727961 5.419683 0.000000 4 O 4.649198 4.244124 4.789948 0.000000 5 N 5.471886 3.865994 5.515473 2.843509 0.000000 6 N 5.993573 5.175454 6.092588 3.092464 1.352359 7 N 7.660632 5.274625 5.430628 4.464272 2.190560 8 N 2.553182 5.243542 7.421334 2.764454 4.375471 9 N 9.348858 12.642917 13.126250 8.980350 10.105111 10 C 7.268935 5.814138 5.997138 4.048220 2.083778 11 C 6.607273 3.970150 5.092125 3.780027 1.344179 12 C 4.096475 3.020902 5.802525 2.419218 1.447661 13 C 4.035597 2.884009 4.879468 1.404469 2.488592 14 C 2.848912 2.997898 5.891229 2.441312 3.846274 15 C 3.717672 3.809020 5.631697 2.953867 5.045646 16 C 1.733262 4.215166 7.178930 2.944317 4.279944 17 C 1.718013 6.318595 9.539293 4.985352 5.939786 18 C 2.539613 6.326711 8.790605 4.078007 5.342948 19 C 8.191610 11.531803 12.233193 7.951354 9.113972 20 C 3.986080 7.607042 9.482283 4.744751 6.035511 21 C 4.704314 8.679854 10.820111 6.054557 7.004688 22 C 6.078627 9.902089 11.610794 6.935386 7.903154 23 C 6.760625 10.171885 11.196066 6.737156 7.951019 24 C 6.292520 9.279593 9.909373 5.591293 7.111986 25 C 4.975501 7.966962 8.981330 4.462859 6.105658 26 C 5.265223 2.373886 3.622781 2.358822 2.976275 27 C 6.429388 3.622425 2.346918 2.646312 3.596928 28 C 7.599746 4.074808 1.344884 4.030572 4.596225 29 C 7.843553 3.614757 2.351563 4.944228 5.069082 30 C 6.923833 2.342254 3.608203 4.795880 4.647194 31 C 5.599969 1.354618 4.065349 3.685064 3.638058 32 H 8.069490 6.888951 6.622894 4.774513 3.125372 33 H 6.765572 3.343999 4.897291 4.260184 2.133178 34 H 4.127050 4.781725 5.735798 0.974267 3.238754 35 H 2.848863 2.275520 6.230760 3.357458 4.114813 36 H 2.453903 7.229368 10.618154 6.047901 6.865060 37 H 4.432348 8.683974 11.343157 6.555903 7.251178 38 H 6.777332 10.756434 12.649918 7.952230 8.740888 39 H 7.114990 9.724740 9.754021 5.780308 7.443990 40 H 4.914966 7.361330 7.989382 3.627553 5.629939 41 H 6.571662 4.511204 2.587086 2.247755 3.718932 42 H 8.877724 4.500891 2.596524 5.987655 6.030977 43 H 7.363182 2.555095 4.506532 5.765298 5.380647 44 H 4.130889 2.333230 6.146461 3.360555 2.075377 45 H 3.542011 3.867920 6.737328 2.709394 2.045877 46 H 4.208288 4.652266 5.517042 2.615974 5.170078 47 H 3.467217 4.384635 6.609479 3.938440 5.954733 48 H 4.613197 3.474752 4.914392 3.348154 5.237593 6 7 8 9 10 6 N 0.000000 7 N 2.261262 0.000000 8 N 4.473185 6.431934 0.000000 9 N 9.129007 11.227474 7.624298 0.000000 10 C 1.320053 1.359441 5.759587 9.917538 0.000000 11 C 2.203401 1.321512 5.649892 11.283802 2.088243 12 C 2.438241 3.602034 3.345490 9.962248 3.475031 13 C 3.300569 4.375998 2.955620 9.967365 4.273120 14 C 4.630516 5.868201 2.474319 10.036612 5.726801 15 C 5.748330 6.878692 3.182313 10.375248 6.761178 16 C 4.757043 6.436805 1.302948 8.885042 6.015914 17 C 6.083820 8.071692 2.305143 7.760265 7.401903 18 C 5.280916 7.384759 1.379649 6.862049 6.587978 19 C 8.206776 10.361137 6.482054 1.159859 9.080402 20 C 5.645576 7.873031 2.463320 5.387457 6.876423 21 C 6.530662 8.781698 3.726338 4.831208 7.723594 22 C 7.238040 9.493487 4.871039 3.508704 8.325255 23 C 7.161991 9.377466 5.079537 2.595294 8.154826 24 C 6.362349 8.529477 4.247543 3.509260 7.352908 25 C 5.553089 7.738290 2.868481 4.832015 6.673311 26 C 3.993180 4.275914 4.420615 11.308286 4.589814 27 C 4.333241 4.331935 5.187471 11.482016 4.665213 28 C 5.395026 4.861567 6.538532 12.796513 5.476121 29 C 6.088858 5.319007 7.208872 13.881541 6.153579 30 C 5.852702 5.269572 6.681952 13.747369 6.096364 31 C 4.873344 4.766641 5.351273 12.526019 5.363190 32 H 2.099295 2.151367 6.393577 9.637772 1.080837 33 H 3.231560 2.148739 6.123966 12.220103 3.147828 34 H 3.266508 5.015710 1.926258 8.129261 4.389263 35 H 5.106437 6.101086 3.316512 10.930734 6.141698 36 H 6.955574 8.969535 3.347920 7.718627 8.262798 37 H 6.896143 9.101413 4.065812 5.634876 8.114271 38 H 8.056552 10.295791 5.827864 3.491323 9.113802 39 H 6.623369 8.677614 4.887659 3.492268 7.491850 40 H 5.165185 7.235651 2.525470 5.645530 6.255928 41 H 4.126039 4.411592 4.937702 10.681020 4.472445 42 H 7.024898 6.025775 8.283580 14.884033 6.961264 43 H 6.651751 5.946882 7.440746 14.657103 6.869809 44 H 3.262660 3.968847 4.036914 10.875124 4.124944 45 H 2.522400 4.196070 2.737390 9.113463 3.756032 46 H 5.645119 6.910015 3.002213 9.651569 6.643049 47 H 6.656264 7.875434 3.486592 10.576400 7.732270 48 H 6.074685 6.861027 4.184827 11.331517 6.938811 11 12 13 14 15 11 C 0.000000 12 C 2.522700 0.000000 13 C 3.346006 1.553556 0.000000 14 C 4.760557 2.549278 1.563834 0.000000 15 C 5.839133 3.921332 2.560267 1.535518 0.000000 16 C 5.443007 2.968033 2.521211 1.506477 2.487519 17 C 7.220756 4.774893 4.810229 3.917144 4.683975 18 C 6.668198 4.355225 4.256220 3.668886 4.359689 19 C 10.329821 8.891770 8.888888 8.909368 9.277181 20 C 7.372208 5.318672 5.261178 4.931392 5.495139 21 C 8.340827 6.338588 6.491879 6.137538 6.787124 22 C 9.211627 7.410154 7.553920 7.334010 7.902573 23 C 9.215041 7.603511 7.587619 7.528094 7.942605 24 C 8.347939 6.779765 6.569632 6.589183 6.879323 25 C 7.383800 5.594583 5.322086 5.229811 5.568226 26 C 3.218303 2.512420 1.526219 2.538097 3.003518 27 C 3.605723 3.567775 2.533155 3.629252 3.682313 28 C 4.237380 4.702548 3.806449 4.778956 4.684971 29 C 4.539656 5.064393 4.351027 5.133803 5.126152 30 C 4.232519 4.383421 3.849075 4.427628 4.658858 31 C 3.575563 3.107894 2.562998 3.125100 3.625070 32 H 3.131891 4.461678 5.200902 6.636356 7.615696 33 H 1.080476 2.854927 3.538856 4.812998 5.838168 34 H 4.374604 2.655268 1.924538 2.488085 3.075876 35 H 4.872831 2.750078 2.166479 1.092112 2.154498 36 H 8.144725 5.732898 5.869253 4.953818 5.683888 37 H 8.579013 6.487930 6.781131 6.303482 7.067069 38 H 10.039306 8.262472 8.510306 8.263397 8.882972 39 H 8.601499 7.242998 6.914338 7.064434 7.216412 40 H 6.851353 5.129102 4.619170 4.608367 4.789576 41 H 3.912727 3.807866 2.725411 3.871155 3.833140 42 H 5.363151 6.108972 5.433881 6.185456 6.094015 43 H 4.887351 5.066492 4.698359 5.102205 5.371893 44 H 2.733757 1.090368 2.190350 2.807942 4.226868 45 H 3.309052 1.090314 2.180516 2.761884 4.198645 46 H 6.023348 4.220516 2.781789 2.169513 1.092032 47 H 6.795320 4.715396 3.510904 2.171534 1.092348 48 H 5.800443 4.242387 2.824851 2.173986 1.092278 16 17 18 19 20 16 C 0.000000 17 C 2.431310 0.000000 18 C 2.226558 1.365994 0.000000 19 C 7.734898 6.613658 5.702194 0.000000 20 C 3.596573 2.537512 1.474678 4.227598 0.000000 21 C 4.716939 3.034767 2.503546 3.719583 1.400249 22 C 5.972921 4.411622 3.775461 2.453548 2.420879 23 C 6.316445 5.202716 4.266766 1.435436 2.792163 24 C 5.538482 4.939352 3.764800 2.453793 2.421010 25 C 4.155869 3.756642 2.486855 3.720108 1.399863 26 C 3.866639 6.243144 5.748605 10.259006 6.749665 27 C 4.882211 7.240944 6.555055 10.498588 7.364213 28 C 6.137884 8.534804 7.909091 11.834450 8.745734 29 C 6.585734 8.991417 8.551399 12.879950 9.539372 30 C 5.874185 8.214123 7.955373 12.694244 9.079986 31 C 4.527784 6.848302 6.598249 11.451487 7.747385 32 H 6.812038 8.021237 7.118895 8.895897 7.198760 33 H 5.697761 7.609119 7.193414 11.234922 8.049713 34 H 2.453052 4.195362 3.175593 7.072131 3.772420 35 H 2.120049 4.267309 4.329118 9.790065 5.699090 36 H 3.489714 1.079780 2.208778 6.611383 2.940064 37 H 4.822898 2.753549 2.729224 4.584742 2.161137 38 H 6.859528 5.077121 4.648615 2.675365 3.403675 39 H 6.179925 5.875694 4.633383 2.675756 3.403980 40 H 3.778651 4.023035 2.686511 4.593602 2.150937 41 H 4.904127 7.143545 6.283607 9.740690 6.905706 42 H 7.650924 10.059225 9.629242 13.898611 10.611273 43 H 6.517778 8.773185 8.654889 13.585980 9.854576 44 H 3.356356 5.095738 4.951284 9.788022 6.059521 45 H 2.579425 3.930854 3.509003 8.030015 4.423348 46 H 2.771809 4.805795 4.202419 8.590575 5.102899 47 H 2.697437 4.501047 4.416728 9.468518 5.611716 48 H 3.440357 5.716473 5.412509 10.249737 6.538514 21 22 23 24 25 21 C 0.000000 22 C 1.385601 0.000000 23 C 2.407634 1.399689 0.000000 24 C 2.789238 2.426708 1.399142 0.000000 25 C 2.414396 2.789160 2.407568 1.386118 0.000000 26 C 8.005980 9.042569 8.998232 7.904915 6.702717 27 C 8.679071 9.581364 9.337901 8.132083 7.056885 28 C 10.062269 10.964668 10.698426 9.472464 8.421678 29 C 10.818444 11.820529 11.681159 10.510663 9.378379 30 C 10.293871 11.396496 11.419715 10.343324 9.121420 31 C 8.937374 10.064432 10.147828 9.122068 7.867761 32 H 7.957076 8.390694 8.114856 7.365901 6.877622 33 H 9.046922 10.005268 10.067550 9.182739 8.135293 34 H 5.091836 5.978489 5.818425 4.709315 3.526918 35 H 6.793391 8.061483 8.385729 7.534690 6.162440 36 H 2.942612 4.261960 5.272392 5.281507 4.281315 37 H 1.084398 2.133402 3.385691 3.873401 3.401981 38 H 2.146851 1.083862 2.157578 3.408483 3.872997 39 H 3.873212 3.408592 2.157018 1.083981 2.147637 40 H 3.395688 3.872712 3.390749 2.142441 1.083569 41 H 8.239253 9.026618 8.651220 7.392657 6.419295 42 H 11.896447 12.887387 12.720013 11.529872 10.419514 43 H 11.021458 12.176255 12.282831 11.252779 9.998136 44 H 6.996886 8.149230 8.469550 7.717594 6.493423 45 H 5.341722 6.429180 6.724698 6.024277 4.851510 46 H 6.461624 7.448783 7.319180 6.159532 4.928048 47 H 6.817017 7.974600 8.117518 7.145064 5.828697 48 H 7.844130 8.946275 8.938127 7.824744 6.542660 26 27 28 29 30 26 C 0.000000 27 C 1.393749 0.000000 28 C 2.405793 1.385308 0.000000 29 C 2.825209 2.428902 1.384949 0.000000 30 C 2.443018 2.785968 2.380735 1.390395 0.000000 31 C 1.394882 2.378962 2.720502 2.394065 1.384310 32 H 5.559952 5.493007 6.270558 7.037979 7.091380 33 H 3.049708 3.543343 3.918151 3.899743 3.445990 34 H 3.196772 3.609141 4.993484 5.876983 5.634938 35 H 2.758441 4.040135 4.998671 5.055727 4.099503 36 H 7.296796 8.316139 9.604965 10.031213 9.209440 37 H 8.304662 9.118463 10.487281 11.129077 10.480176 38 H 10.013908 10.597517 11.981702 12.807432 12.337678 39 H 8.131969 8.174702 9.462034 10.593036 10.567320 40 H 5.898267 6.137638 7.480701 8.486304 8.320366 41 H 2.146033 1.081634 2.145996 3.402902 3.867495 42 H 3.908189 3.404875 2.147691 1.083161 2.162227 43 H 3.410122 3.868862 3.377271 2.162208 1.083386 44 H 2.752640 3.992874 4.928428 4.987682 4.059003 45 H 3.461361 4.469157 5.690079 6.121652 5.430975 46 H 3.332411 3.678426 4.770668 5.476126 5.248305 47 H 4.010172 4.742980 5.666702 5.989916 5.425495 48 H 2.668746 3.205848 3.956635 4.270898 3.875596 31 32 33 34 35 31 C 0.000000 32 H 6.400060 0.000000 33 H 2.983907 4.162710 0.000000 34 H 4.434778 5.025084 4.939611 0.000000 35 H 2.823864 7.125641 4.718054 3.490940 0.000000 36 H 7.845966 8.835314 8.537966 5.235592 5.212386 37 H 9.101518 8.414897 9.218631 5.622330 6.806292 38 H 10.990976 9.137216 10.837045 6.999222 8.928260 39 H 9.422534 7.413718 9.462866 4.995926 8.072182 40 H 7.124720 6.524611 7.563016 2.752330 5.623844 41 H 3.367019 5.154890 4.126279 3.169548 4.522621 42 H 3.386796 7.796444 4.661749 6.930397 6.063012 43 H 2.135601 7.883941 3.961895 6.556509 4.572205 44 H 2.821642 5.161001 2.696304 3.633664 2.562697 45 H 4.113842 4.605314 3.796750 2.539830 3.070290 46 H 4.258963 7.389759 6.180068 2.647907 3.061402 47 H 4.432669 8.586430 6.758208 3.889097 2.512486 48 H 3.076757 7.833374 5.640726 3.742905 2.474034 36 37 38 39 40 36 H 0.000000 37 H 2.336560 0.000000 38 H 4.726876 2.457386 0.000000 39 H 6.291873 4.957341 4.303469 0.000000 40 H 4.747507 4.298102 4.956556 2.472110 0.000000 41 H 8.219283 8.790150 10.065083 7.332785 5.455341 42 H 11.095137 12.212147 13.878797 11.571478 9.507737 43 H 9.719455 11.124065 13.085670 11.529170 9.238607 44 H 5.985840 7.000292 8.945450 8.242267 6.075840 45 H 4.836382 5.447436 7.241216 6.598813 4.561167 46 H 5.816651 6.899101 8.475717 6.380802 4.040726 47 H 5.393011 7.007408 8.908410 7.556096 5.157917 48 H 6.714289 8.125834 9.936774 8.085787 5.700242 41 42 43 44 45 41 H 0.000000 42 H 4.287893 0.000000 43 H 4.950474 2.518494 0.000000 44 H 4.475684 5.984631 4.538796 0.000000 45 H 4.538520 7.176819 6.087523 1.771955 0.000000 46 H 3.518029 6.436000 6.082737 4.762097 4.411299 47 H 4.911852 6.909365 6.005923 4.906919 4.853003 48 H 3.563850 5.172130 4.573796 4.424149 4.756244 46 47 48 46 H 0.000000 47 H 1.775960 0.000000 48 H 1.774633 1.771161 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2319119 0.0729734 0.0655469 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.4771190341 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4346627898 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-13308.chk" B after Tr= -0.000031 -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= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 7.33D-15 for 3666. Iteration 1 A*A^-1 deviation from orthogonality is 2.63D-15 for 3662 3592. Iteration 1 A^-1*A deviation from unit magnitude is 7.55D-15 for 3666. Iteration 1 A^-1*A deviation from orthogonality is 2.27D-15 for 3662 3592. Error on total polarization charges = 0.01037 SCF Done: E(RwB97XD) = -1794.99735037 A.U. after 5 cycles NFock= 5 Conv=0.28D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000540 0.000003822 0.000002997 2 9 0.000000443 0.000002134 0.000001563 3 9 -0.000001368 -0.000000437 -0.000000585 4 8 0.000000815 -0.000000244 -0.000001705 5 7 0.000000997 -0.000001150 -0.000000583 6 7 -0.000000143 0.000000494 -0.000001272 7 7 0.000003052 -0.000000516 0.000001814 8 7 0.000002000 -0.000001486 0.000003004 9 7 -0.000000803 -0.000003156 -0.000001992 10 6 0.000003823 -0.000002619 -0.000002414 11 6 0.000001096 -0.000002106 0.000000920 12 6 0.000002641 0.000000176 -0.000000047 13 6 -0.000000427 0.000002041 -0.000000123 14 6 -0.000001716 0.000001509 -0.000001335 15 6 -0.000001459 0.000001026 0.000000193 16 6 -0.000002427 -0.000000902 -0.000000749 17 6 0.000000315 -0.000000968 -0.000000354 18 6 -0.000000379 0.000002564 0.000000677 19 6 0.000002271 -0.000002520 -0.000000659 20 6 0.000000105 -0.000000412 -0.000000876 21 6 0.000000214 -0.000000854 -0.000000173 22 6 0.000000747 -0.000000871 -0.000000850 23 6 -0.000001247 -0.000001897 -0.000000908 24 6 -0.000000213 -0.000002575 -0.000000469 25 6 -0.000002315 0.000000683 -0.000001497 26 6 -0.000000176 0.000000553 0.000000918 27 6 -0.000000962 0.000000384 -0.000000107 28 6 -0.000001785 -0.000000140 -0.000000422 29 6 -0.000000299 0.000001078 0.000000894 30 6 -0.000000631 0.000000920 0.000000435 31 6 -0.000000225 0.000000835 0.000001094 32 1 0.000002179 -0.000002116 -0.000000771 33 1 0.000001189 0.000000057 -0.000000025 34 1 -0.000000359 -0.000001028 0.000001176 35 1 -0.000000198 0.000002174 0.000000975 36 1 0.000000462 0.000001625 0.000000129 37 1 0.000001411 0.000000257 0.000000170 38 1 0.000000906 -0.000001106 -0.000000577 39 1 -0.000000926 -0.000002324 -0.000001705 40 1 -0.000001242 -0.000000982 -0.000000826 41 1 -0.000000888 -0.000000742 -0.000000715 42 1 -0.000000980 0.000000706 0.000000421 43 1 -0.000000031 0.000001871 0.000001084 44 1 0.000001495 0.000001053 0.000000528 45 1 0.000000785 0.000000255 0.000000480 46 1 -0.000001902 0.000000960 0.000000257 47 1 -0.000002316 0.000001925 0.000001019 48 1 -0.000002066 0.000002044 0.000000992 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003823 RMS 0.000001392 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000003119 RMS 0.000000540 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 43 42 45 44 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 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= -5.03D-10 DEPred=-9.35D-10 R= 5.38D-01 Trust test= 5.38D-01 RLast= 3.31D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 ITU= -1 0 -1 -1 -1 0 -1 -1 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 0 ITU= 0 -1 0 -1 -1 0 0 -1 -1 -1 -1 0 0 -1 0 -1 0 0 -1 0 ITU= -1 0 -1 0 -1 0 1 -1 0 0 0 0 0 -1 0 0 -1 -1 0 -1 ITU= -1 0 -1 -1 0 0 -1 0 -1 0 0 0 -1 0 0 0 -1 0 0 0 Eigenvalues --- 0.00195 0.00299 0.00368 0.00444 0.00564 Eigenvalues --- 0.00883 0.00915 0.01075 0.01242 0.01518 Eigenvalues --- 0.01691 0.01855 0.01914 0.01980 0.02065 Eigenvalues --- 0.02084 0.02122 0.02153 0.02169 0.02188 Eigenvalues --- 0.02215 0.02241 0.02270 0.02285 0.02303 Eigenvalues --- 0.02385 0.02461 0.02568 0.02582 0.02783 Eigenvalues --- 0.02908 0.03395 0.03714 0.04257 0.04388 Eigenvalues --- 0.04773 0.05038 0.05330 0.05425 0.05521 Eigenvalues --- 0.05745 0.05894 0.06142 0.06534 0.06631 Eigenvalues --- 0.08133 0.08361 0.09056 0.09178 0.11836 Eigenvalues --- 0.12280 0.13950 0.14342 0.14710 0.15042 Eigenvalues --- 0.15389 0.15660 0.15799 0.15837 0.15907 Eigenvalues --- 0.15988 0.16011 0.16094 0.16552 0.17920 Eigenvalues --- 0.18847 0.19400 0.20606 0.21368 0.21491 Eigenvalues --- 0.21692 0.22089 0.22165 0.22492 0.22629 Eigenvalues --- 0.23230 0.23607 0.24201 0.24507 0.24650 Eigenvalues --- 0.24860 0.25252 0.26464 0.26824 0.28294 Eigenvalues --- 0.28882 0.29487 0.30074 0.30909 0.31196 Eigenvalues --- 0.32504 0.32784 0.33777 0.34265 0.34433 Eigenvalues --- 0.34593 0.34627 0.34747 0.35357 0.35520 Eigenvalues --- 0.35548 0.35564 0.35597 0.35666 0.35751 Eigenvalues --- 0.35923 0.36247 0.36422 0.37135 0.37676 Eigenvalues --- 0.37973 0.38908 0.39409 0.40040 0.41576 Eigenvalues --- 0.42026 0.43049 0.43823 0.44172 0.45292 Eigenvalues --- 0.45702 0.46253 0.47104 0.47357 0.48089 Eigenvalues --- 0.48255 0.48914 0.49553 0.50115 0.51289 Eigenvalues --- 0.52425 0.52746 0.53301 0.55305 0.59066 Eigenvalues --- 0.62434 0.63525 1.28404 En-DIIS/RFO-DIIS IScMMF= 0 using points: 114 113 112 111 110 RFO step: Lambda=-1.72963578D-10. DidBck=T Rises=F RFO-DIIS coefs: 0.17244 0.08695 0.21482 0.14554 0.38024 Iteration 1 RMS(Cart)= 0.00005631 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27539 0.00000 0.00000 0.00000 0.00000 3.27539 R2 3.24658 0.00000 0.00000 0.00000 0.00000 3.24657 R3 2.55986 0.00000 0.00000 0.00000 0.00000 2.55986 R4 2.54146 0.00000 0.00000 0.00000 0.00000 2.54146 R5 2.65406 0.00000 0.00000 0.00000 0.00000 2.65406 R6 1.84110 0.00000 0.00000 0.00000 0.00000 1.84110 R7 2.55559 0.00000 0.00000 0.00000 0.00000 2.55558 R8 2.54013 0.00000 0.00000 0.00000 0.00000 2.54013 R9 2.73568 0.00000 0.00000 0.00000 0.00000 2.73568 R10 2.49454 0.00000 0.00000 0.00000 0.00000 2.49454 R11 2.56897 0.00000 0.00000 0.00000 0.00000 2.56897 R12 2.49730 0.00000 0.00000 0.00000 0.00000 2.49730 R13 2.46222 0.00000 0.00000 0.00000 0.00001 2.46222 R14 2.60716 0.00000 0.00000 0.00000 0.00000 2.60716 R15 2.19182 0.00000 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-0.00873 D124 -3.13978 0.00000 0.00000 0.00000 0.00000 -3.13978 Item Value Threshold Converged? Maximum Force 0.000003 0.000002 NO RMS Force 0.000001 0.000001 YES Maximum Displacement 0.000329 0.000006 NO RMS Displacement 0.000056 0.000004 NO Predicted change in Energy=-3.606435D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992905 7.927688 6.677245 2 9 0 -2.007020 10.812342 2.835654 3 9 0 2.412028 9.469434 -0.000114 4 8 0 1.072984 8.393437 4.471212 5 7 0 1.117253 11.169698 5.084436 6 7 0 2.151763 10.906550 5.914743 7 7 0 2.699659 12.550850 4.462372 8 7 0 -0.511387 7.358190 6.486228 9 7 0 3.789807 4.281885 11.978579 10 6 0 3.071512 11.759322 5.503181 11 6 0 1.464073 12.145314 4.227287 12 6 0 -0.104888 10.396146 5.145310 13 6 0 -0.064485 9.169026 4.193431 14 6 0 -1.365201 8.319450 4.372162 15 6 0 -1.373769 7.104249 3.433534 16 6 0 -1.499387 7.859310 5.800360 17 6 0 -2.209265 7.235658 8.040538 18 6 0 -0.890948 7.007103 7.765330 19 6 0 2.997860 4.744242 11.268426 20 6 0 0.109685 6.428976 8.681394 21 6 0 -0.108393 6.398450 10.064220 22 6 0 0.832830 5.843605 10.916357 23 6 0 2.017518 5.316172 10.389616 24 6 0 2.251287 5.348929 9.010530 25 6 0 1.300602 5.902600 8.167336 26 6 0 0.062457 9.652387 2.751355 27 6 0 1.187979 9.325456 1.997133 28 6 0 1.313254 9.799674 0.701563 29 6 0 0.352936 10.600262 0.105801 30 6 0 -0.775602 10.932576 0.846858 31 6 0 -0.899267 10.457748 2.141292 32 1 0 4.042589 11.816647 5.974278 33 1 0 0.794606 12.524713 3.468801 34 1 0 0.904681 7.946533 5.320418 35 1 0 -2.219800 8.957043 4.135848 36 1 0 -2.757783 7.022037 8.945755 37 1 0 -1.011569 6.825568 10.485837 38 1 0 0.658244 5.825444 11.985912 39 1 0 3.170005 4.940437 8.605428 40 1 0 1.475421 5.924273 7.098182 41 1 0 1.961289 8.705435 2.430142 42 1 0 0.485438 10.953794 -0.909431 43 1 0 -1.558929 11.555850 0.432546 44 1 0 -0.946214 11.045175 4.900698 45 1 0 -0.210290 10.061447 6.177614 46 1 0 -0.494590 6.482335 3.614653 47 1 0 -2.270372 6.502888 3.599945 48 1 0 -1.365055 7.426661 2.389961 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.904184 0.000000 3 F 8.727967 5.419683 0.000000 4 O 4.649189 4.244123 4.789945 0.000000 5 N 5.471843 3.865980 5.515432 2.843524 0.000000 6 N 5.993549 5.175437 6.092502 3.092456 1.352357 7 N 7.660586 5.274604 5.430621 4.464329 2.190560 8 N 2.553184 5.243547 7.421344 2.764463 4.375510 9 N 9.348861 12.642910 13.126235 8.980342 10.105134 10 C 7.268907 5.814118 5.997063 4.048241 2.083779 11 C 6.607217 3.970131 5.092138 3.780083 1.344178 12 C 4.096432 3.020900 5.802504 2.419222 1.447659 13 C 4.035578 2.884005 4.879466 1.404471 2.488591 14 C 2.848913 2.997883 5.891241 2.441318 3.846274 15 C 3.717703 3.808993 5.631722 2.953876 5.045646 16 C 1.733262 4.215160 7.178939 2.944320 4.279956 17 C 1.718012 6.318576 9.539298 4.985349 5.939776 18 C 2.539611 6.326703 8.790611 4.078010 5.342964 19 C 8.191614 11.531796 12.233178 7.951345 9.113995 20 C 3.986078 7.607038 9.482287 4.744753 6.035541 21 C 4.704315 8.679827 10.820087 6.054532 7.004661 22 C 6.078628 9.902064 11.610765 6.935359 7.903131 23 C 6.760625 10.171880 11.196058 6.737151 7.951049 24 C 6.292517 9.279610 9.909395 5.591317 7.112075 25 C 4.975496 7.966980 8.981359 4.462892 6.105752 26 C 5.265210 2.373886 3.622780 2.358820 2.976255 27 C 6.429385 3.622425 2.346918 2.646309 3.596897 28 C 7.599745 4.074808 1.344884 4.030570 4.596189 29 C 7.843544 3.614757 2.351563 4.944225 5.069048 30 C 6.923814 2.342254 3.608204 4.795878 4.647170 31 C 5.599946 1.354619 4.065348 3.685062 3.638038 32 H 8.069469 6.888930 6.622802 4.774529 3.125372 33 H 6.765501 3.343980 4.897362 4.260255 2.133177 34 H 4.127046 4.781727 5.735799 0.974268 3.238776 35 H 2.848853 2.275503 6.230775 3.357462 4.114800 36 H 2.453900 7.229343 10.618158 6.047896 6.865041 37 H 4.432351 8.683928 11.343113 6.555859 7.251102 38 H 6.777334 10.756394 12.649871 7.952189 8.740830 39 H 7.114985 9.724770 9.754061 5.780350 7.444117 40 H 4.914956 7.361369 7.989443 3.627629 5.630092 41 H 6.571667 4.511205 2.587085 2.247754 3.718907 42 H 8.877716 4.500890 2.596523 5.987651 6.030941 43 H 7.363159 2.555096 4.506531 5.765297 5.380626 44 H 4.130834 2.333223 6.146439 3.360556 2.075370 45 H 3.541963 3.867917 6.737311 2.709402 2.045881 46 H 4.208336 4.652230 5.517040 2.615969 5.170075 47 H 3.467259 4.384619 6.609515 3.938440 5.954732 48 H 4.613212 3.474708 4.914442 3.348178 5.237592 6 7 8 9 10 6 N 0.000000 7 N 2.261260 0.000000 8 N 4.473234 6.431993 0.000000 9 N 9.129046 11.227537 7.624293 0.000000 10 C 1.320054 1.359440 5.759645 9.917600 0.000000 11 C 2.203398 1.321514 5.649939 11.283842 2.088243 12 C 2.438240 3.602032 3.345517 9.962250 3.475031 13 C 3.300554 4.376021 2.955633 9.967359 4.273120 14 C 4.630516 5.868217 2.474327 10.036614 5.726810 15 C 5.748327 6.878720 3.182315 10.375261 6.761188 16 C 4.757064 6.436828 1.302951 8.885041 6.015940 17 C 6.083833 8.071684 2.305143 7.760271 7.401914 18 C 5.280951 7.384790 1.379648 6.862052 6.588019 19 C 8.206817 10.361198 6.482049 1.159858 9.080464 20 C 5.645627 7.873084 2.463315 5.387460 6.876485 21 C 6.530653 8.781679 3.726329 4.831209 7.723589 22 C 7.238034 9.493477 4.871030 3.508703 8.325256 23 C 7.162041 9.377532 5.079531 2.595296 8.154896 24 C 6.362464 8.529622 4.247540 3.509266 7.353054 25 C 5.553211 7.738433 2.868478 4.832022 6.673457 26 C 3.993138 4.275922 4.420624 11.308276 4.589787 27 C 4.333175 4.331945 5.187481 11.482003 4.665166 28 C 5.394953 4.861561 6.538541 12.796500 5.476060 29 C 6.088793 5.318987 7.208879 13.881529 6.153519 30 C 5.852658 5.269553 6.681957 13.747359 6.096322 31 C 4.873310 4.766630 5.351279 12.526010 5.363160 32 H 2.099296 2.151366 6.393640 9.637851 1.080837 33 H 3.231557 2.148742 6.124006 12.220139 3.147829 34 H 3.266517 5.015768 1.926269 8.129250 4.389296 35 H 5.106428 6.101077 3.316518 10.930733 6.141690 36 H 6.955581 8.969513 3.347919 7.718639 8.262800 37 H 6.896084 9.101330 4.065801 5.634875 8.114206 38 H 8.056508 10.295733 5.827852 3.491320 9.113757 39 H 6.623527 8.677818 4.887656 3.492276 7.492051 40 H 5.165370 7.235867 2.525472 5.645538 6.256143 41 H 4.125970 4.411618 4.937715 10.681008 4.472403 42 H 7.024830 6.025748 8.283587 14.884020 6.961196 43 H 6.651715 5.946856 7.440750 14.657095 6.869769 44 H 3.262663 3.968826 4.036935 10.875128 4.124938 45 H 2.522419 4.196068 2.737426 9.113469 3.756044 46 H 5.645111 6.910046 3.002224 9.651596 6.643058 47 H 6.656261 7.875458 3.486575 10.576396 7.732279 48 H 6.074679 6.861057 4.184834 11.331540 6.938820 11 12 13 14 15 11 C 0.000000 12 C 2.522695 0.000000 13 C 3.346031 1.553554 0.000000 14 C 4.760569 2.549277 1.563837 0.000000 15 C 5.839154 3.921329 2.560268 1.535516 0.000000 16 C 5.443022 2.968039 2.521214 1.506480 2.487521 17 C 7.220736 4.774876 4.810221 3.917146 4.683995 18 C 6.668214 4.355228 4.256220 3.668890 4.359703 19 C 10.329860 8.891773 8.888882 8.909370 9.277193 20 C 7.372242 5.318682 5.261181 4.931395 5.495149 21 C 8.340796 6.338554 6.491855 6.137534 6.787144 22 C 9.211605 7.410124 7.553895 7.334005 7.902591 23 C 9.215084 7.603518 7.587617 7.528095 7.942614 24 C 8.348052 6.779815 6.569656 6.589191 6.879321 25 C 7.383914 5.594640 5.322116 5.229819 5.568222 26 C 3.218320 2.512410 1.526217 2.538099 3.003518 27 C 3.605747 3.567759 2.533153 3.629262 3.682331 28 C 4.237393 4.702531 3.806446 4.778963 4.684984 29 C 4.539654 5.064377 4.351023 5.133804 5.126151 30 C 4.232513 4.383412 3.849071 4.427621 4.658840 31 C 3.575560 3.107887 2.562995 3.125092 3.625052 32 H 3.131892 4.461678 5.200901 6.636366 7.615708 33 H 1.080477 2.854921 3.538893 4.813011 5.838196 34 H 4.374656 2.655277 1.924545 2.488096 3.075891 35 H 4.872817 2.750069 2.166480 1.092112 2.154498 36 H 8.144690 5.732874 5.869241 4.953818 5.683910 37 H 8.578925 6.487860 6.781086 6.303472 7.067095 38 H 10.039242 8.262416 8.510266 8.263388 8.882994 39 H 8.601661 7.243073 6.914377 7.064443 7.216401 40 H 6.851534 5.129204 4.619232 4.608382 4.789558 41 H 3.912764 3.807851 2.725412 3.871171 3.833171 42 H 5.363144 6.108956 5.433877 6.185456 6.094013 43 H 4.887337 5.066487 4.698356 5.102195 5.371868 44 H 2.733728 1.090368 2.190344 2.807931 4.226852 45 H 3.309044 1.090315 2.180517 2.761889 4.198652 46 H 6.023371 4.220509 2.781777 2.169510 1.092032 47 H 6.795337 4.715393 3.510905 2.171532 1.092348 48 H 5.800466 4.242382 2.824858 2.173981 1.092277 16 17 18 19 20 16 C 0.000000 17 C 2.431310 0.000000 18 C 2.226558 1.365993 0.000000 19 C 7.734897 6.613665 5.702197 0.000000 20 C 3.596572 2.537511 1.474677 4.227602 0.000000 21 C 4.716936 3.034777 2.503547 3.719586 1.400249 22 C 5.972917 4.411631 3.775462 2.453550 2.420879 23 C 6.316443 5.202720 4.266767 1.435438 2.792164 24 C 5.538480 4.939348 3.764798 2.453796 2.421010 25 C 4.155867 3.756633 2.486851 3.720113 1.399861 26 C 3.866641 6.243138 5.748605 10.258996 6.749665 27 C 4.882218 7.240944 6.555059 10.498575 7.364215 28 C 6.137890 8.534804 7.909094 11.834437 8.745736 29 C 6.585736 8.991412 8.551399 12.879938 9.539371 30 C 5.874182 8.214112 7.955369 12.694234 9.079984 31 C 4.527781 6.848290 6.598244 11.451477 7.747382 32 H 6.812067 8.021257 7.118944 8.895975 7.198833 33 H 5.697768 7.609083 7.193419 11.234955 8.049737 34 H 2.453059 4.195362 3.175596 7.072119 3.772421 35 H 2.120050 4.267304 4.329116 9.790063 5.699089 36 H 3.489713 1.079779 2.208777 6.611397 2.940065 37 H 4.822892 2.753568 2.729224 4.584745 2.161136 38 H 6.859522 5.077133 4.648615 2.675367 3.403675 39 H 6.179923 5.875686 4.633381 2.675759 3.403980 40 H 3.778650 4.023019 2.686505 4.593608 2.150935 41 H 4.904139 7.143551 6.283615 9.740677 6.905712 42 H 7.650925 10.059221 9.629241 13.898598 10.611273 43 H 6.517774 8.773172 8.654884 13.585972 9.854573 44 H 3.356357 5.095716 4.951283 9.788026 6.059528 45 H 2.579438 3.930836 3.509010 8.030023 4.423363 46 H 2.771821 4.805837 4.202451 8.590601 5.102927 47 H 2.697429 4.501062 4.416727 9.468512 5.611708 48 H 3.440356 5.716484 5.412522 10.249758 6.538529 21 22 23 24 25 21 C 0.000000 22 C 1.385601 0.000000 23 C 2.407634 1.399689 0.000000 24 C 2.789237 2.426706 1.399143 0.000000 25 C 2.414395 2.789160 2.407571 1.386120 0.000000 26 C 8.005954 9.042542 8.998226 7.904936 6.702743 27 C 8.679046 9.581335 9.337894 8.132105 7.056914 28 C 10.062244 10.964639 10.698418 9.472485 8.421705 29 C 10.818418 11.820500 11.681151 10.510682 9.378403 30 C 10.293845 11.396469 11.419709 10.343342 9.121441 31 C 8.937347 10.064405 10.147822 9.122086 7.867783 32 H 7.957080 8.390705 8.114942 7.366068 6.877786 33 H 9.046882 10.005237 10.067585 9.182841 8.135395 34 H 5.091811 5.978462 5.818417 4.709333 3.526947 35 H 6.793382 8.061473 8.385727 7.534695 6.162446 36 H 2.942634 4.261980 5.272401 5.281502 4.281304 37 H 1.084398 2.133402 3.385691 3.873400 3.401978 38 H 2.146850 1.083862 2.157578 3.408482 3.872996 39 H 3.873211 3.408591 2.157019 1.083981 2.147638 40 H 3.395687 3.872711 3.390751 2.142443 1.083569 41 H 8.239230 9.026590 8.651213 7.392681 6.419328 42 H 11.896421 12.887358 12.720005 11.529890 10.419537 43 H 11.021433 12.176229 12.282825 11.252796 9.998156 44 H 6.996854 8.149202 8.469558 7.717639 6.493473 45 H 5.341689 6.429150 6.724710 6.024334 4.851576 46 H 6.461664 7.448819 7.319204 6.159540 4.928055 47 H 6.817031 7.974610 8.117508 7.145030 5.828659 48 H 7.844148 8.946295 8.938145 7.824757 6.542671 26 27 28 29 30 26 C 0.000000 27 C 1.393748 0.000000 28 C 2.405792 1.385308 0.000000 29 C 2.825208 2.428902 1.384949 0.000000 30 C 2.443017 2.785968 2.380734 1.390395 0.000000 31 C 1.394882 2.378962 2.720502 2.394065 1.384310 32 H 5.559920 5.492951 6.270484 7.037909 7.091331 33 H 3.049759 3.543416 3.918219 3.899789 3.446018 34 H 3.196774 3.609143 4.993485 5.876983 5.634940 35 H 2.758445 4.040147 4.998681 5.055732 4.099500 36 H 7.296786 8.316136 9.604963 10.031204 9.209424 37 H 8.304617 9.118418 10.487237 11.129031 10.480130 38 H 10.013866 10.597472 11.981656 12.807386 12.337635 39 H 8.132005 8.174741 9.462072 10.593071 10.567353 40 H 5.898323 6.137701 7.480760 8.486356 8.320412 41 H 2.146034 1.081634 2.145996 3.402901 3.867496 42 H 3.908187 3.404874 2.147690 1.083161 2.162227 43 H 3.410122 3.868862 3.377271 2.162207 1.083386 44 H 2.752626 3.992856 4.928408 4.987662 4.058990 45 H 3.461355 4.469146 5.690066 6.121639 5.430967 46 H 3.332389 3.678416 4.770654 5.476099 5.248267 47 H 4.010179 4.743004 5.666727 5.989930 5.425492 48 H 2.668754 3.205888 3.956668 4.270905 3.875573 31 32 33 34 35 31 C 0.000000 32 H 6.400026 0.000000 33 H 2.983929 4.162711 0.000000 34 H 4.434780 5.025115 4.939670 0.000000 35 H 2.823859 7.125635 4.718036 3.490948 0.000000 36 H 7.845949 8.835328 8.537912 5.235590 5.212377 37 H 9.101471 8.414840 9.218532 5.622289 6.806274 38 H 10.990934 9.137179 10.836973 6.999183 8.928244 39 H 9.422566 7.413947 9.463018 4.995958 8.072191 40 H 7.124766 6.524843 7.563182 2.752403 5.623858 41 H 3.367019 5.154838 4.126361 3.169550 4.522637 42 H 3.386795 7.796364 4.661790 6.930397 6.063017 43 H 2.135601 7.883896 3.961902 6.556511 4.572198 44 H 2.821630 5.160998 2.696260 3.633671 2.562676 45 H 4.113836 4.605329 3.796731 2.539844 3.070284 46 H 4.258927 7.389770 6.180100 2.647918 3.061401 47 H 4.432664 8.586441 6.758230 3.889100 2.512494 48 H 3.076733 7.833384 5.640760 3.742932 2.474022 36 37 38 39 40 36 H 0.000000 37 H 2.336604 0.000000 38 H 4.726904 2.457386 0.000000 39 H 6.291864 4.957340 4.303470 0.000000 40 H 4.747486 4.298099 4.956556 2.472112 0.000000 41 H 8.219287 8.790108 10.065039 7.332827 5.455412 42 H 11.095129 12.212102 13.878750 11.571513 9.507787 43 H 9.719436 11.124021 13.085628 11.529202 9.238649 44 H 5.985809 7.000224 8.945398 8.242337 6.075927 45 H 4.836356 5.447361 7.241160 6.598895 4.561280 46 H 5.816697 6.899148 8.475760 6.380795 4.040712 47 H 5.393030 7.007441 8.908432 7.556045 5.157851 48 H 6.714301 8.125852 9.936795 8.085796 5.700247 41 42 43 44 45 41 H 0.000000 42 H 4.287891 0.000000 43 H 4.950474 2.518493 0.000000 44 H 4.475668 5.984612 4.538787 0.000000 45 H 4.538510 7.176806 6.087518 1.771954 0.000000 46 H 3.518036 6.435972 6.082695 4.762078 4.411308 47 H 4.911884 6.909379 6.005913 4.906906 4.853005 48 H 3.563908 5.172135 4.573758 4.424124 4.756248 46 47 48 46 H 0.000000 47 H 1.775962 0.000000 48 H 1.774635 1.771162 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2319117 0.0729732 0.0655470 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.4768526760 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4343964708 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-13308.chk" B after Tr= 0.000047 0.000012 -0.000012 Rot= 1.000000 0.000000 0.000001 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 6.77D-15 for 3655. Iteration 1 A*A^-1 deviation from orthogonality is 2.79D-15 for 3645 3573. Iteration 1 A^-1*A deviation from unit magnitude is 6.99D-15 for 3655. Iteration 1 A^-1*A deviation from orthogonality is 2.74D-15 for 3665 3343. Error on total polarization charges = 0.01037 SCF Done: E(RwB97XD) = -1794.99735037 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 -0.000000022 0.000001770 0.000001287 2 9 0.000000355 0.000001949 0.000001223 3 9 -0.000001625 -0.000000490 -0.000000623 4 8 -0.000000618 -0.000000494 0.000000039 5 7 0.000001505 -0.000000106 0.000000471 6 7 0.000001896 -0.000001443 -0.000000667 7 7 0.000002166 -0.000001512 -0.000000558 8 7 -0.000000181 0.000000080 0.000000065 9 7 -0.000000022 -0.000003170 -0.000001799 10 6 0.000001761 -0.000001540 -0.000000462 11 6 0.000002093 -0.000000544 0.000000082 12 6 0.000001049 0.000000268 0.000000518 13 6 -0.000000009 0.000000479 0.000000449 14 6 -0.000000479 0.000001179 0.000000650 15 6 -0.000001545 0.000001265 0.000000509 16 6 -0.000000110 0.000001587 0.000000690 17 6 0.000000204 0.000001253 0.000000753 18 6 -0.000000096 0.000000459 0.000000276 19 6 -0.000000050 -0.000002430 -0.000001715 20 6 -0.000000065 -0.000000219 -0.000000156 21 6 0.000000418 -0.000000401 -0.000000247 22 6 0.000000483 -0.000001144 -0.000000528 23 6 -0.000000046 -0.000001767 -0.000001023 24 6 -0.000000617 -0.000001844 -0.000001252 25 6 -0.000000627 -0.000000955 -0.000000765 26 6 -0.000000482 0.000000248 0.000000154 27 6 -0.000000756 -0.000000010 -0.000000351 28 6 -0.000001000 0.000000010 -0.000000186 29 6 -0.000000883 0.000000738 0.000000293 30 6 -0.000000226 0.000001481 0.000000570 31 6 -0.000000300 0.000001215 0.000000820 32 1 0.000002360 -0.000002386 -0.000000946 33 1 0.000001655 0.000000007 0.000000274 34 1 -0.000000631 -0.000000145 -0.000000595 35 1 -0.000000268 0.000001840 0.000001073 36 1 0.000000504 0.000001508 0.000000925 37 1 0.000000947 0.000000171 0.000000279 38 1 0.000000892 -0.000001121 -0.000000525 39 1 -0.000001012 -0.000002185 -0.000001608 40 1 -0.000001017 -0.000000911 -0.000000835 41 1 -0.000001073 -0.000000581 -0.000000635 42 1 -0.000000986 0.000000798 0.000000300 43 1 -0.000000089 0.000001912 0.000001182 44 1 0.000001354 0.000000825 0.000000890 45 1 0.000001255 0.000000176 0.000000432 46 1 -0.000002088 0.000000779 -0.000000008 47 1 -0.000002079 0.000001862 0.000000748 48 1 -0.000001896 0.000001537 0.000000529 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003170 RMS 0.000001085 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000000478 RMS 0.000000086 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 43 42 45 44 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 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= -4.32D-10 DEPred=-3.61D-10 R= 1.20D+00 Trust test= 1.20D+00 RLast= 2.34D-04 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 0 0 -1 0 -1 ITU= 0 -1 0 -1 -1 -1 0 -1 -1 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 ITU= 0 0 -1 0 -1 -1 0 0 -1 -1 -1 -1 0 0 -1 0 -1 0 0 -1 ITU= 0 -1 0 -1 0 -1 0 1 -1 0 0 0 0 0 -1 0 0 -1 -1 0 ITU= -1 -1 0 -1 -1 0 0 -1 0 -1 0 0 0 -1 0 0 0 -1 0 0 Eigenvalues --- 0.00013 0.00226 0.00347 0.00478 0.00607 Eigenvalues --- 0.00774 0.00879 0.01292 0.01349 0.01546 Eigenvalues --- 0.01735 0.01818 0.01887 0.01921 0.02046 Eigenvalues --- 0.02083 0.02115 0.02124 0.02173 0.02202 Eigenvalues --- 0.02206 0.02232 0.02242 0.02299 0.02341 Eigenvalues --- 0.02380 0.02481 0.02612 0.02666 0.02802 Eigenvalues --- 0.02985 0.03319 0.03669 0.04022 0.04510 Eigenvalues --- 0.04669 0.04957 0.05396 0.05429 0.05597 Eigenvalues --- 0.05680 0.05822 0.06274 0.06761 0.06849 Eigenvalues --- 0.08073 0.08757 0.09116 0.10725 0.11136 Eigenvalues --- 0.11905 0.13459 0.14441 0.14605 0.14764 Eigenvalues --- 0.15371 0.15493 0.15692 0.15821 0.15910 Eigenvalues --- 0.15976 0.15992 0.16074 0.16435 0.17822 Eigenvalues --- 0.18376 0.18771 0.19928 0.20544 0.21527 Eigenvalues --- 0.21738 0.21859 0.22056 0.22311 0.22850 Eigenvalues --- 0.23057 0.23102 0.24105 0.24404 0.24668 Eigenvalues --- 0.24963 0.25645 0.25788 0.26774 0.27520 Eigenvalues --- 0.29048 0.29449 0.29881 0.30701 0.31478 Eigenvalues --- 0.31851 0.32461 0.33741 0.34414 0.34491 Eigenvalues --- 0.34645 0.34703 0.34914 0.35278 0.35410 Eigenvalues --- 0.35491 0.35539 0.35561 0.35622 0.35698 Eigenvalues --- 0.35741 0.36065 0.36158 0.36459 0.37253 Eigenvalues --- 0.37609 0.39291 0.40656 0.41353 0.42053 Eigenvalues --- 0.42367 0.43204 0.43868 0.44414 0.45605 Eigenvalues --- 0.45774 0.46360 0.46686 0.47405 0.47683 Eigenvalues --- 0.48535 0.48820 0.49496 0.51507 0.51960 Eigenvalues --- 0.52595 0.53357 0.55255 0.56471 0.59687 Eigenvalues --- 0.62024 0.63706 1.29364 En-DIIS/RFO-DIIS IScMMF= 0 using points: 115 114 113 112 111 RFO step: Lambda=-3.75418457D-12. DidBck=F Rises=F RFO-DIIS coefs: 0.76011 0.05466 0.02871 0.09469 0.06184 Iteration 1 RMS(Cart)= 0.00001535 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27539 0.00000 0.00000 0.00000 0.00000 3.27539 R2 3.24657 0.00000 0.00000 0.00000 0.00000 3.24657 R3 2.55986 0.00000 0.00000 0.00000 0.00000 2.55986 R4 2.54146 0.00000 0.00000 0.00000 0.00000 2.54146 R5 2.65406 0.00000 0.00000 0.00000 0.00000 2.65406 R6 1.84110 0.00000 0.00000 0.00000 0.00000 1.84110 R7 2.55558 0.00000 0.00000 0.00000 0.00000 2.55558 R8 2.54013 0.00000 0.00000 0.00000 0.00000 2.54013 R9 2.73568 0.00000 0.00000 0.00000 0.00000 2.73568 R10 2.49454 0.00000 0.00000 0.00000 0.00000 2.49454 R11 2.56897 0.00000 0.00000 0.00000 0.00000 2.56897 R12 2.49730 0.00000 0.00000 0.00000 0.00000 2.49730 R13 2.46222 0.00000 0.00000 0.00000 0.00000 2.46222 R14 2.60716 0.00000 0.00000 0.00000 0.00000 2.60716 R15 2.19181 0.00000 0.00000 0.00000 0.00000 2.19181 R16 2.04249 0.00000 0.00000 0.00000 0.00000 2.04249 R17 2.04181 0.00000 0.00000 0.00000 0.00000 2.04180 R18 2.93579 0.00000 0.00000 0.00000 0.00000 2.93579 R19 2.06050 0.00000 0.00000 0.00000 0.00000 2.06050 R20 2.06040 0.00000 0.00000 0.00000 0.00000 2.06040 R21 2.95522 0.00000 0.00000 0.00000 0.00000 2.95522 R22 2.88413 0.00000 0.00000 0.00000 0.00000 2.88413 R23 2.90171 0.00000 0.00000 0.00000 0.00000 2.90171 R24 2.84683 0.00000 0.00000 0.00000 0.00000 2.84683 R25 2.06379 0.00000 0.00000 0.00000 0.00000 2.06379 R26 2.06364 0.00000 0.00000 0.00000 0.00000 2.06364 R27 2.06424 0.00000 0.00000 0.00000 0.00000 2.06424 R28 2.06410 0.00000 0.00000 0.00000 0.00000 2.06410 R29 2.58135 0.00000 0.00000 0.00000 0.00000 2.58135 R30 2.04049 0.00000 0.00000 0.00000 0.00000 2.04049 R31 2.78674 0.00000 0.00000 0.00000 0.00000 2.78673 R32 2.71258 0.00000 0.00000 0.00000 0.00000 2.71258 R33 2.64609 0.00000 0.00000 0.00000 0.00000 2.64609 R34 2.64535 0.00000 0.00000 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0.00000 0.00000 0.00000 0.00000 0.01590 D89 3.13798 0.00000 0.00000 0.00000 0.00000 3.13798 D90 0.00040 0.00000 0.00000 0.00000 0.00000 0.00040 D91 0.00603 0.00000 0.00000 0.00000 0.00000 0.00603 D92 -3.13155 0.00000 0.00000 0.00000 0.00000 -3.13155 D93 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14158 D94 0.00317 0.00000 0.00000 0.00000 0.00000 0.00317 D95 -0.00402 0.00000 0.00000 0.00000 0.00000 -0.00401 D96 3.14074 0.00000 0.00000 0.00000 0.00000 3.14075 D97 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00002 D98 -3.13507 0.00000 0.00000 0.00000 0.00000 -3.13507 D99 3.13841 0.00000 0.00000 0.00000 0.00000 3.13840 D100 0.00335 0.00000 0.00000 0.00000 0.00000 0.00335 D101 -3.10966 0.00000 0.00000 0.00000 0.00000 -3.10965 D102 0.02720 0.00000 0.00000 0.00000 0.00000 0.02720 D103 0.00176 0.00000 0.00000 0.00000 0.00000 0.00175 D104 3.13861 0.00000 0.00000 0.00000 -0.00001 3.13860 D105 -0.02214 0.00000 0.00000 0.00000 0.00000 -0.02214 D106 3.10872 0.00000 0.00000 0.00000 0.00000 3.10872 D107 -3.13280 0.00000 0.00000 0.00000 0.00001 -3.13279 D108 -0.00194 0.00000 0.00000 0.00000 0.00000 -0.00193 D109 3.13917 0.00000 0.00000 0.00000 0.00000 3.13917 D110 -0.00043 0.00000 0.00000 0.00000 0.00000 -0.00043 D111 0.00235 0.00000 0.00000 0.00000 0.00000 0.00235 D112 -3.13725 0.00000 0.00000 0.00000 0.00000 -3.13725 D113 -3.14043 0.00000 0.00000 0.00000 0.00000 -3.14042 D114 0.00062 0.00000 0.00000 0.00000 0.00000 0.00062 D115 -0.00083 0.00000 0.00000 0.00000 0.00000 -0.00083 D116 3.14022 0.00000 0.00000 0.00000 0.00000 3.14022 D117 0.00069 0.00000 0.00000 0.00000 0.00000 0.00069 D118 3.14116 0.00000 0.00000 0.00000 0.00000 3.14116 D119 -3.14035 0.00000 0.00000 0.00000 0.00000 -3.14035 D120 0.00012 0.00000 0.00000 0.00000 0.00000 0.00012 D121 3.13176 0.00000 0.00000 0.00000 0.00000 3.13176 D122 0.00071 0.00000 0.00000 0.00000 0.00000 0.00071 D123 -0.00873 0.00000 0.00000 0.00000 0.00000 -0.00873 D124 -3.13978 0.00000 0.00000 0.00000 0.00000 -3.13978 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000094 0.000006 NO RMS Displacement 0.000015 0.000004 NO Predicted change in Energy=-9.632340D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992915 7.927664 6.677237 2 9 0 -2.007018 10.812355 2.835653 3 9 0 2.412034 9.469438 -0.000104 4 8 0 1.072975 8.393429 4.471210 5 7 0 1.117257 11.169691 5.084443 6 7 0 2.151768 10.906537 5.914748 7 7 0 2.699673 12.550829 4.462372 8 7 0 -0.511391 7.358189 6.486224 9 7 0 3.789828 4.281934 11.978583 10 6 0 3.071522 11.759304 5.503184 11 6 0 1.464083 12.145301 4.227291 12 6 0 -0.104886 10.396141 5.145316 13 6 0 -0.064491 9.169023 4.193432 14 6 0 -1.365209 8.319453 4.372162 15 6 0 -1.373787 7.104253 3.433530 16 6 0 -1.499393 7.859308 5.800358 17 6 0 -2.209274 7.235629 8.040526 18 6 0 -0.890953 7.007092 7.765322 19 6 0 2.997874 4.744277 11.268428 20 6 0 0.109683 6.428973 8.681388 21 6 0 -0.108394 6.398451 10.064214 22 6 0 0.832833 5.843620 10.916354 23 6 0 2.017526 5.316192 10.389616 24 6 0 2.251291 5.348940 9.010529 25 6 0 1.300603 5.902601 8.167332 26 6 0 0.062452 9.652387 2.751356 27 6 0 1.187976 9.325456 1.997138 28 6 0 1.313258 9.799678 0.701569 29 6 0 0.352943 10.600268 0.105806 30 6 0 -0.775597 10.932584 0.846861 31 6 0 -0.899267 10.457754 2.141293 32 1 0 4.042600 11.816624 5.974280 33 1 0 0.794619 12.524703 3.468805 34 1 0 0.904672 7.946528 5.320418 35 1 0 -2.219805 8.957052 4.135856 36 1 0 -2.757795 7.021995 8.945738 37 1 0 -1.011573 6.825566 10.485830 38 1 0 0.658249 5.825465 11.985909 39 1 0 3.170011 4.940451 8.605428 40 1 0 1.475421 5.924268 7.098178 41 1 0 1.961285 8.705434 2.430150 42 1 0 0.485449 10.953802 -0.909425 43 1 0 -1.558920 11.555861 0.432548 44 1 0 -0.946212 11.045173 4.900711 45 1 0 -0.210284 10.061436 6.177619 46 1 0 -0.494610 6.482337 3.614642 47 1 0 -2.270392 6.502895 3.599944 48 1 0 -1.365078 7.426667 2.389958 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.904202 0.000000 3 F 8.727968 5.419683 0.000000 4 O 4.649189 4.244126 4.789940 0.000000 5 N 5.471859 3.865985 5.515426 2.843527 0.000000 6 N 5.993566 5.175441 6.092493 3.092460 1.352357 7 N 7.660603 5.274604 5.430598 4.464325 2.190560 8 N 2.553184 5.243551 7.421337 2.764457 4.375503 9 N 9.348862 12.642902 13.126213 8.980330 10.105098 10 C 7.268925 5.814121 5.997049 4.048243 2.083781 11 C 6.607233 3.970132 5.092123 3.780080 1.344178 12 C 4.096447 3.020908 5.802500 2.419221 1.447659 13 C 4.035583 2.884010 4.879464 1.404470 2.488593 14 C 2.848911 2.997889 5.891243 2.441316 3.846275 15 C 3.717690 3.808996 5.631730 2.953879 5.045651 16 C 1.733262 4.215168 7.178937 2.944316 4.279956 17 C 1.718012 6.318590 9.539294 4.985347 5.939787 18 C 2.539612 6.326710 8.790604 4.078005 5.342963 19 C 8.191615 11.531791 12.233159 7.951335 9.113964 20 C 3.986077 7.607041 9.482276 4.744746 6.035530 21 C 4.704314 8.679828 10.820075 6.054524 7.004646 22 C 6.078627 9.902061 11.610749 6.935350 7.903108 23 C 6.760626 10.171879 11.196043 6.737143 7.951025 24 C 6.292517 9.279611 9.909382 5.591310 7.112054 25 C 4.975496 7.966984 8.981348 4.462886 6.105739 26 C 5.265214 2.373887 3.622780 2.358820 2.976259 27 C 6.429386 3.622425 2.346918 2.646305 3.596895 28 C 7.599747 4.074808 1.344884 4.030566 4.596187 29 C 7.843550 3.614756 2.351563 4.944222 5.069047 30 C 6.923824 2.342253 3.608204 4.795877 4.647173 31 C 5.599956 1.354619 4.065348 3.685063 3.638042 32 H 8.069487 6.888934 6.622786 4.774532 3.125374 33 H 6.765517 3.343978 4.897347 4.260250 2.133176 34 H 4.127045 4.781731 5.735796 0.974269 3.238773 35 H 2.848851 2.275512 6.230782 3.357460 4.114799 36 H 2.453898 7.229358 10.618154 6.047895 6.865057 37 H 4.432349 8.683927 11.343102 6.555851 7.251091 38 H 6.777332 10.756388 12.649854 7.952178 8.740804 39 H 7.114985 9.724771 9.754047 5.780343 7.444095 40 H 4.914958 7.361378 7.989436 3.627627 5.630086 41 H 6.571664 4.511206 2.587086 2.247747 3.718900 42 H 8.877723 4.500890 2.596522 5.987648 6.030940 43 H 7.363172 2.555095 4.506531 5.765297 5.380630 44 H 4.130848 2.333233 6.146441 3.360556 2.075371 45 H 3.541982 3.867928 6.737305 2.709398 2.045881 46 H 4.208323 4.652231 5.517042 2.615971 5.170079 47 H 3.467237 4.384626 6.609526 3.938442 5.954736 48 H 4.613200 3.474710 4.914457 3.348185 5.237601 6 7 8 9 10 6 N 0.000000 7 N 2.261259 0.000000 8 N 4.473229 6.431984 0.000000 9 N 9.129004 11.227488 7.624293 0.000000 10 C 1.320054 1.359439 5.759639 9.917550 0.000000 11 C 2.203397 1.321513 5.649931 11.283801 2.088243 12 C 2.438240 3.602033 3.345509 9.962222 3.475032 13 C 3.300558 4.376018 2.955628 9.967346 4.273123 14 C 4.630518 5.868214 2.474326 10.036613 5.726811 15 C 5.748334 6.878719 3.182319 10.375276 6.761194 16 C 4.757065 6.436826 1.302951 8.885040 6.015941 17 C 6.083846 8.071697 2.305143 7.760273 7.401928 18 C 5.280952 7.384788 1.379648 6.862052 6.588019 19 C 8.206780 10.361157 6.482049 1.159858 9.080422 20 C 5.645617 7.873072 2.463315 5.387461 6.876474 21 C 6.530639 8.781664 3.726327 4.831210 7.723574 22 C 7.238010 9.493452 4.871028 3.508705 8.325230 23 C 7.162013 9.377501 5.079532 2.595296 8.154864 24 C 6.362440 8.529594 4.247541 3.509266 7.353027 25 C 5.553196 7.738414 2.868481 4.832022 6.673440 26 C 3.993142 4.275918 4.420620 11.308263 4.589789 27 C 4.333172 4.331932 5.187474 11.481985 4.665160 28 C 5.394949 4.861544 6.538535 12.796481 5.476051 29 C 6.088791 5.318975 7.208875 13.881511 6.153514 30 C 5.852659 5.269547 6.681955 13.747345 6.096322 31 C 4.873313 4.766627 5.351278 12.525998 5.363162 32 H 2.099297 2.151367 6.393634 9.637795 1.080837 33 H 3.231556 2.148741 6.123998 12.220100 3.147829 34 H 3.266517 5.015761 1.926261 8.129240 4.389294 35 H 5.106427 6.101074 3.316515 10.930727 6.141689 36 H 6.955600 8.969533 3.347919 7.718643 8.262821 37 H 6.896074 9.101320 4.065798 5.634876 8.114197 38 H 8.056481 10.295705 5.827849 3.491322 9.113728 39 H 6.623501 8.677786 4.887658 3.492276 7.492020 40 H 5.165361 7.235853 2.525478 5.645538 6.256131 41 H 4.125962 4.411599 4.937705 10.680987 4.472392 42 H 7.024827 6.025735 8.283583 14.884001 6.961190 43 H 6.651718 5.946853 7.440750 14.657082 6.869770 44 H 3.262663 3.968830 4.036926 10.875098 4.124942 45 H 2.522416 4.196069 2.737416 9.113436 3.756044 46 H 5.645118 6.910042 3.002230 9.651616 6.643062 47 H 6.656266 7.875457 3.486578 10.576413 7.732283 48 H 6.074689 6.861059 4.184838 11.331555 6.938829 11 12 13 14 15 11 C 0.000000 12 C 2.522696 0.000000 13 C 3.346030 1.553555 0.000000 14 C 4.760567 2.549277 1.563836 0.000000 15 C 5.839155 3.921332 2.560270 1.535518 0.000000 16 C 5.443020 2.968038 2.521212 1.506480 2.487521 17 C 7.220747 4.774885 4.810223 3.917144 4.683985 18 C 6.668212 4.355226 4.256218 3.668889 4.359701 19 C 10.329825 8.891749 8.888871 8.909369 9.277206 20 C 7.372231 5.318672 5.261175 4.931394 5.495153 21 C 8.340782 6.338540 6.491847 6.137530 6.787146 22 C 9.211581 7.410104 7.553885 7.334002 7.902596 23 C 9.215058 7.603499 7.587608 7.528095 7.942626 24 C 8.348029 6.779799 6.569650 6.589192 6.879334 25 C 7.383898 5.594629 5.322112 5.229822 5.568233 26 C 3.218319 2.512413 1.526217 2.538098 3.003520 27 C 3.605738 3.567756 2.533151 3.629261 3.682336 28 C 4.237382 4.702529 3.806445 4.778964 4.684990 29 C 4.539647 5.064379 4.351023 5.133805 5.126154 30 C 4.232511 4.383417 3.849072 4.427624 4.658842 31 C 3.575559 3.107892 2.562997 3.125094 3.625053 32 H 3.131892 4.461680 5.200904 6.636368 7.615714 33 H 1.080476 2.854921 3.538890 4.813008 5.838194 34 H 4.374650 2.655272 1.924543 2.488095 3.075898 35 H 4.872815 2.750067 2.166478 1.092112 2.154501 36 H 8.144708 5.732887 5.869244 4.953815 5.683897 37 H 8.578914 6.487848 6.781079 6.303466 7.067093 38 H 10.039215 8.262394 8.510254 8.263382 8.882998 39 H 8.601636 7.243057 6.914371 7.064446 7.216417 40 H 6.851523 5.129199 4.619233 4.608389 4.789572 41 H 3.912750 3.807845 2.725408 3.871170 3.833178 42 H 5.363138 6.108958 5.433877 6.185458 6.094017 43 H 4.887337 5.066493 4.698358 5.102198 5.371869 44 H 2.733733 1.090368 2.190345 2.807930 4.226853 45 H 3.309045 1.090315 2.180517 2.761889 4.198654 46 H 6.023370 4.220511 2.781777 2.169510 1.092032 47 H 6.795337 4.715395 3.510907 2.171534 1.092349 48 H 5.800470 4.242389 2.824863 2.173983 1.092277 16 17 18 19 20 16 C 0.000000 17 C 2.431309 0.000000 18 C 2.226557 1.365993 0.000000 19 C 7.734897 6.613666 5.702198 0.000000 20 C 3.596571 2.537511 1.474676 4.227603 0.000000 21 C 4.716932 3.034778 2.503546 3.719587 1.400249 22 C 5.972914 4.411632 3.775461 2.453551 2.420880 23 C 6.316443 5.202720 4.266768 1.435437 2.792166 24 C 5.538481 4.939346 3.764798 2.453796 2.421010 25 C 4.155869 3.756631 2.486851 3.720113 1.399861 26 C 3.866640 6.243139 5.748602 10.258985 6.749660 27 C 4.882215 7.240941 6.555052 10.498560 7.364206 28 C 6.137889 8.534803 7.909089 11.834421 8.745728 29 C 6.585737 8.991414 8.551396 12.879923 9.539365 30 C 5.874184 8.214118 7.955370 12.694223 9.079981 31 C 4.527784 6.848296 6.598246 11.451468 7.747380 32 H 6.812069 8.021272 7.118945 8.895929 7.198823 33 H 5.697767 7.609094 7.193417 11.234923 8.049726 34 H 2.453055 4.195358 3.175589 7.072110 3.772413 35 H 2.120048 4.267301 4.329113 9.790058 5.699084 36 H 3.489711 1.079779 2.208778 6.611401 2.940066 37 H 4.822887 2.753570 2.729224 4.584746 2.161137 38 H 6.859517 5.077134 4.648614 2.675368 3.403675 39 H 6.179925 5.875684 4.633380 2.675759 3.403979 40 H 3.778655 4.023017 2.686506 4.593608 2.150935 41 H 4.904133 7.143543 6.283605 9.740659 6.905699 42 H 7.650926 10.059223 9.629239 13.898582 10.611266 43 H 6.517778 8.773181 8.654887 13.585962 9.854572 44 H 3.356354 5.095723 4.951278 9.787999 6.059516 45 H 2.579437 3.930848 3.509007 8.029994 4.423350 46 H 2.771821 4.805827 4.202452 8.590619 5.102933 47 H 2.697427 4.501045 4.416723 9.468527 5.611710 48 H 3.440356 5.716475 5.412521 10.249771 6.538533 21 22 23 24 25 21 C 0.000000 22 C 1.385601 0.000000 23 C 2.407635 1.399689 0.000000 24 C 2.789236 2.426705 1.399143 0.000000 25 C 2.414394 2.789159 2.407572 1.386120 0.000000 26 C 8.005946 9.042532 8.998218 7.904929 6.702739 27 C 8.679035 9.581322 9.337882 8.132095 7.056905 28 C 10.062234 10.964626 10.698406 9.472475 8.421697 29 C 10.818409 11.820488 11.681141 10.510673 9.378397 30 C 10.293839 11.396460 11.419701 10.343336 9.121438 31 C 8.937343 10.064398 10.147816 9.122082 7.867781 32 H 7.957066 8.390678 8.114908 7.366038 6.877767 33 H 9.046868 10.005215 10.067560 9.182819 8.135380 34 H 5.091802 5.978452 5.818409 4.709327 3.526942 35 H 6.793374 8.061465 8.385723 7.534694 6.162446 36 H 2.942639 4.261984 5.272404 5.281501 4.281303 37 H 1.084398 2.133402 3.385692 3.873399 3.401978 38 H 2.146850 1.083862 2.157578 3.408481 3.872996 39 H 3.873210 3.408590 2.157019 1.083981 2.147637 40 H 3.395687 3.872711 3.390752 2.142443 1.083569 41 H 8.239216 9.026574 8.651198 7.392668 6.419317 42 H 11.896412 12.887346 12.719994 11.529881 10.419531 43 H 11.021429 12.176222 12.282819 11.252792 9.998155 44 H 6.996837 8.149179 8.469536 7.717622 6.493461 45 H 5.341672 6.429127 6.724686 6.024313 4.851561 46 H 6.461669 7.448829 7.319221 6.159558 4.928069 47 H 6.817032 7.974616 8.117521 7.145044 5.828669 48 H 7.844150 8.946300 8.938157 7.824771 6.542682 26 27 28 29 30 26 C 0.000000 27 C 1.393748 0.000000 28 C 2.405792 1.385309 0.000000 29 C 2.825208 2.428902 1.384949 0.000000 30 C 2.443017 2.785968 2.380735 1.390395 0.000000 31 C 1.394882 2.378962 2.720502 2.394065 1.384309 32 H 5.559923 5.492946 6.270475 7.037903 7.091331 33 H 3.049755 3.543405 3.918207 3.899781 3.446014 34 H 3.196774 3.609140 4.993483 5.876982 5.634940 35 H 2.758447 4.040150 4.998688 5.055739 4.099507 36 H 7.296788 8.316134 9.604963 10.031207 9.209431 37 H 8.304609 9.118408 10.487227 11.129024 10.480124 38 H 10.013854 10.597456 11.981641 12.807372 12.337624 39 H 8.131999 8.174731 9.462061 10.593062 10.567348 40 H 5.898323 6.137696 7.480755 8.486353 8.320413 41 H 2.146034 1.081635 2.145997 3.402901 3.867496 42 H 3.908187 3.404874 2.147690 1.083161 2.162227 43 H 3.410122 3.868862 3.377271 2.162207 1.083386 44 H 2.752632 3.992859 4.928412 4.987670 4.059001 45 H 3.461356 4.469141 5.690063 6.121640 5.430973 46 H 3.332387 3.678416 4.770653 5.476097 5.248264 47 H 4.010182 4.743011 5.666736 5.989937 5.425498 48 H 2.668760 3.205900 3.956680 4.270912 3.875576 31 32 33 34 35 31 C 0.000000 32 H 6.400028 0.000000 33 H 2.983927 4.162711 0.000000 34 H 4.434781 5.025114 4.939663 0.000000 35 H 2.823865 7.125635 4.718034 3.490946 0.000000 36 H 7.845957 8.835349 8.537929 5.235587 5.212374 37 H 9.101467 8.414832 9.218521 5.622280 6.806264 38 H 10.990924 9.137149 10.836948 6.999171 8.928234 39 H 9.422563 7.413912 9.462994 4.995953 8.072191 40 H 7.124770 6.524830 7.563173 2.752403 5.623862 41 H 3.367019 5.154826 4.126347 3.169545 4.522639 42 H 3.386795 7.796357 4.661783 6.930396 6.063025 43 H 2.135601 7.883897 3.961901 6.556512 4.572206 44 H 2.821640 5.161001 2.696267 3.633665 2.562673 45 H 4.113842 4.605328 3.796734 2.539834 3.070283 46 H 4.258926 7.389776 6.180095 2.647927 3.061402 47 H 4.432669 8.586446 6.758229 3.889105 2.512498 48 H 3.076736 7.833395 5.640761 3.742943 2.474025 36 37 38 39 40 36 H 0.000000 37 H 2.336613 0.000000 38 H 4.726910 2.457385 0.000000 39 H 6.291861 4.957339 4.303469 0.000000 40 H 4.747484 4.298100 4.956555 2.472111 0.000000 41 H 8.219280 8.790095 10.065021 7.332814 5.455404 42 H 11.095133 12.212094 13.878736 11.571503 9.507784 43 H 9.719447 11.124017 13.085619 11.529198 9.238652 44 H 5.985820 7.000208 8.945371 8.242320 6.075922 45 H 4.836372 5.447348 7.241134 6.598874 4.561270 46 H 5.816684 6.899150 8.475769 6.380815 4.040728 47 H 5.393008 7.007436 8.908437 7.556062 5.157864 48 H 6.714289 8.125850 9.936799 8.085813 5.700261 41 42 43 44 45 41 H 0.000000 42 H 4.287891 0.000000 43 H 4.950474 2.518494 0.000000 44 H 4.475666 5.984620 4.538799 0.000000 45 H 4.538500 7.176807 6.087526 1.771955 0.000000 46 H 3.518040 6.435969 6.082691 4.762078 4.411309 47 H 4.911892 6.909388 6.005918 4.906907 4.853006 48 H 3.563924 5.172142 4.573759 4.424129 4.756253 46 47 48 46 H 0.000000 47 H 1.775962 0.000000 48 H 1.774634 1.771162 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2319113 0.0729735 0.0655470 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.4773444206 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4348882019 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-13308.chk" B after Tr= 0.000031 -0.000004 0.000004 Rot= 1.000000 0.000000 0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 5.55D-15 for 1834. Iteration 1 A*A^-1 deviation from orthogonality is 2.88D-15 for 1331 711. Iteration 1 A^-1*A deviation from unit magnitude is 5.66D-15 for 915. Iteration 1 A^-1*A deviation from orthogonality is 2.49D-15 for 3670 3580. Error on total polarization charges = 0.01037 SCF Done: E(RwB97XD) = -1794.99735037 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 0.000000325 0.000001814 0.000001239 2 9 0.000000485 0.000001532 0.000001396 3 9 -0.000001394 -0.000000615 -0.000000773 4 8 -0.000000346 -0.000000922 0.000000600 5 7 0.000002092 -0.000000332 0.000000173 6 7 0.000002163 -0.000001610 0.000000247 7 7 0.000002265 -0.000000554 -0.000000021 8 7 0.000000058 0.000000350 0.000000508 9 7 -0.000000173 -0.000003309 -0.000001864 10 6 0.000001193 -0.000002371 -0.000000990 11 6 0.000002070 -0.000000679 -0.000000542 12 6 0.000000806 0.000000019 0.000000531 13 6 0.000000154 0.000001216 0.000000356 14 6 -0.000001102 0.000000952 0.000000582 15 6 -0.000001481 0.000001774 0.000000718 16 6 -0.000000667 0.000001050 -0.000000034 17 6 -0.000000026 0.000001449 0.000001177 18 6 -0.000000726 0.000000140 0.000000325 19 6 0.000000263 -0.000002403 -0.000001445 20 6 0.000000009 -0.000000369 0.000000385 21 6 0.000000438 -0.000000167 -0.000000148 22 6 0.000000478 -0.000001242 -0.000000216 23 6 -0.000000687 -0.000001496 -0.000001524 24 6 -0.000000166 -0.000001974 -0.000001315 25 6 -0.000000538 -0.000001126 -0.000000921 26 6 -0.000000252 0.000000613 0.000000560 27 6 -0.000000370 0.000000062 -0.000001015 28 6 -0.000001427 -0.000000012 0.000000316 29 6 -0.000000777 0.000000702 0.000000232 30 6 -0.000000008 0.000001482 0.000000235 31 6 -0.000000564 0.000001232 0.000001187 32 1 0.000002094 -0.000002426 -0.000001034 33 1 0.000001401 0.000000123 0.000000004 34 1 -0.000000394 -0.000000044 -0.000001099 35 1 -0.000000298 0.000001842 0.000000725 36 1 0.000000818 0.000001579 0.000001067 37 1 0.000001047 0.000000141 0.000000155 38 1 0.000000890 -0.000001209 -0.000000551 39 1 -0.000000972 -0.000002186 -0.000001604 40 1 -0.000000997 -0.000000832 -0.000000855 41 1 -0.000001243 -0.000000524 -0.000000803 42 1 -0.000001045 0.000000825 0.000000325 43 1 -0.000000110 0.000001919 0.000001202 44 1 0.000001432 0.000000877 0.000000801 45 1 0.000001139 0.000000295 0.000000325 46 1 -0.000001979 0.000000702 0.000000030 47 1 -0.000001995 0.000002041 0.000000795 48 1 -0.000001885 0.000001669 0.000000561 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003309 RMS 0.000001122 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000001082 RMS 0.000000229 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 43 42 45 44 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 DE= 1.73D-10 DEPred=-9.63D-12 R=-1.79D+01 Trust test=-1.79D+01 RLast= 6.45D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 0 0 -1 0 ITU= -1 0 -1 0 -1 -1 -1 0 -1 -1 -1 -1 0 -1 -1 0 -1 -1 0 0 ITU= -1 0 0 -1 0 -1 -1 0 0 -1 -1 -1 -1 0 0 -1 0 -1 0 0 ITU= -1 0 -1 0 -1 0 -1 0 1 -1 0 0 0 0 0 -1 0 0 -1 -1 ITU= 0 -1 -1 0 -1 -1 0 0 -1 0 -1 0 0 0 -1 0 0 0 -1 0 Eigenvalues --- 0.00204 0.00262 0.00431 0.00454 0.00606 Eigenvalues --- 0.00795 0.01041 0.01222 0.01468 0.01674 Eigenvalues --- 0.01784 0.01844 0.01889 0.01994 0.02014 Eigenvalues --- 0.02116 0.02133 0.02160 0.02170 0.02209 Eigenvalues --- 0.02231 0.02241 0.02262 0.02308 0.02370 Eigenvalues --- 0.02382 0.02464 0.02602 0.02682 0.02754 Eigenvalues --- 0.02929 0.03303 0.03574 0.04342 0.04496 Eigenvalues --- 0.04822 0.05299 0.05415 0.05477 0.05567 Eigenvalues --- 0.05664 0.05837 0.06207 0.06743 0.07433 Eigenvalues --- 0.08123 0.08468 0.09070 0.09858 0.11902 Eigenvalues --- 0.12038 0.13490 0.14446 0.14799 0.14990 Eigenvalues --- 0.15374 0.15616 0.15744 0.15805 0.15890 Eigenvalues --- 0.15966 0.15990 0.16081 0.16496 0.18260 Eigenvalues --- 0.18355 0.19077 0.20618 0.20970 0.21338 Eigenvalues --- 0.21739 0.22051 0.22203 0.22544 0.22592 Eigenvalues --- 0.23113 0.23273 0.24106 0.24439 0.24832 Eigenvalues --- 0.24876 0.25434 0.26197 0.26758 0.28032 Eigenvalues --- 0.28703 0.29576 0.29880 0.30417 0.31269 Eigenvalues --- 0.31927 0.32856 0.33909 0.34392 0.34505 Eigenvalues --- 0.34594 0.34701 0.34767 0.35300 0.35470 Eigenvalues --- 0.35522 0.35551 0.35606 0.35680 0.35752 Eigenvalues --- 0.35896 0.36228 0.36540 0.37064 0.37713 Eigenvalues --- 0.37920 0.38953 0.40128 0.40759 0.41904 Eigenvalues --- 0.42470 0.43208 0.43791 0.44228 0.45468 Eigenvalues --- 0.45608 0.46297 0.46900 0.47361 0.48129 Eigenvalues --- 0.48190 0.48881 0.49570 0.50716 0.51126 Eigenvalues --- 0.52620 0.52865 0.54331 0.56579 0.60013 Eigenvalues --- 0.62507 0.64244 1.28388 En-DIIS/RFO-DIIS IScMMF= 0 using points: 116 115 114 113 112 RFO step: Lambda=-2.89203422D-11. DidBck=T Rises=F RFO-DIIS coefs: 0.11559 0.76781 0.04746 0.01787 0.05128 Iteration 1 RMS(Cart)= 0.00001262 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27539 0.00000 0.00000 0.00000 0.00000 3.27539 R2 3.24657 0.00000 0.00000 0.00000 0.00000 3.24657 R3 2.55986 0.00000 0.00000 0.00000 0.00000 2.55986 R4 2.54146 0.00000 0.00000 0.00000 0.00000 2.54146 R5 2.65406 0.00000 0.00000 0.00000 0.00000 2.65407 R6 1.84110 0.00000 0.00000 0.00000 0.00000 1.84110 R7 2.55558 0.00000 0.00000 0.00000 0.00000 2.55558 R8 2.54013 0.00000 0.00000 0.00000 0.00000 2.54013 R9 2.73568 0.00000 0.00000 0.00000 0.00000 2.73568 R10 2.49454 0.00000 0.00000 0.00000 0.00000 2.49454 R11 2.56897 0.00000 0.00000 0.00000 0.00000 2.56897 R12 2.49730 0.00000 0.00000 0.00000 0.00000 2.49730 R13 2.46222 0.00000 0.00000 0.00000 0.00000 2.46222 R14 2.60716 0.00000 0.00000 0.00000 0.00000 2.60716 R15 2.19181 0.00000 0.00000 0.00000 0.00000 2.19181 R16 2.04249 0.00000 0.00000 0.00000 0.00000 2.04249 R17 2.04180 0.00000 0.00000 0.00000 0.00000 2.04181 R18 2.93579 0.00000 0.00000 0.00000 0.00000 2.93579 R19 2.06050 0.00000 0.00000 0.00000 0.00000 2.06050 R20 2.06040 0.00000 0.00000 0.00000 0.00000 2.06040 R21 2.95522 0.00000 0.00000 0.00000 0.00000 2.95522 R22 2.88413 0.00000 0.00000 0.00000 0.00000 2.88413 R23 2.90171 0.00000 0.00000 0.00000 0.00000 2.90171 R24 2.84683 0.00000 0.00000 0.00000 0.00000 2.84684 R25 2.06379 0.00000 0.00000 0.00000 0.00000 2.06379 R26 2.06364 0.00000 0.00000 0.00000 0.00000 2.06364 R27 2.06424 0.00000 0.00000 0.00000 0.00000 2.06424 R28 2.06410 0.00000 0.00000 0.00000 0.00000 2.06410 R29 2.58135 0.00000 0.00000 0.00000 0.00000 2.58135 R30 2.04049 0.00000 0.00000 0.00000 0.00000 2.04049 R31 2.78673 0.00000 0.00000 0.00000 0.00000 2.78674 R32 2.71258 0.00000 0.00000 0.00000 0.00000 2.71259 R33 2.64609 0.00000 0.00000 0.00000 0.00000 2.64609 R34 2.64535 0.00000 0.00000 0.00000 0.00000 2.64536 R35 2.61841 0.00000 0.00000 0.00000 0.00000 2.61841 R36 2.04922 0.00000 0.00000 0.00000 0.00000 2.04921 R37 2.64503 0.00000 0.00000 0.00000 0.00000 2.64503 R38 2.04820 0.00000 0.00000 0.00000 0.00000 2.04820 R39 2.64400 0.00000 0.00000 0.00000 0.00000 2.64400 R40 2.61939 0.00000 0.00000 0.00000 0.00000 2.61939 R41 2.04843 0.00000 0.00000 0.00000 0.00000 2.04843 R42 2.04765 0.00000 0.00000 0.00000 0.00000 2.04765 R43 2.63380 0.00000 0.00000 0.00000 0.00000 2.63380 R44 2.63594 0.00000 0.00000 0.00000 0.00000 2.63595 R45 2.61785 0.00000 0.00000 0.00000 0.00000 2.61785 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61717 0.00000 0.00000 0.00000 0.00000 2.61717 R48 2.62747 0.00000 0.00000 0.00000 0.00000 2.62746 R49 2.04688 0.00000 0.00000 0.00000 0.00000 2.04688 R50 2.61597 0.00000 0.00000 0.00000 0.00000 2.61597 R51 2.04730 0.00000 0.00000 0.00000 0.00000 2.04730 A1 1.56332 0.00000 0.00000 0.00000 0.00000 1.56332 A2 1.86063 0.00000 0.00000 0.00000 0.00000 1.86063 A3 1.91279 0.00000 0.00000 0.00000 0.00000 1.91279 A4 2.11298 0.00000 0.00000 0.00000 0.00000 2.11298 A5 2.25553 0.00000 0.00000 0.00000 0.00000 2.25553 A6 1.78838 0.00000 0.00000 0.00000 0.00000 1.78838 A7 1.78572 0.00000 0.00000 0.00000 0.00000 1.78572 A8 1.95767 0.00000 0.00000 0.00000 0.00000 1.95767 A9 2.00893 0.00000 0.00000 0.00000 0.00000 2.00894 A10 2.12277 0.00000 0.00000 0.00000 0.00000 2.12277 A11 2.15146 0.00000 0.00000 0.00000 0.00000 2.15146 A12 1.92894 0.00000 0.00000 0.00000 0.00000 1.92894 A13 2.14437 0.00000 0.00000 0.00000 0.00000 2.14437 A14 2.20985 0.00000 0.00000 0.00000 0.00000 2.20985 A15 1.95449 0.00000 0.00000 0.00000 0.00000 1.95449 A16 1.90065 0.00000 0.00000 0.00000 0.00000 1.90065 A17 1.86028 0.00000 0.00000 0.00000 0.00000 1.86028 A18 1.93134 0.00000 0.00000 0.00000 0.00000 1.93133 A19 1.91787 0.00000 0.00000 0.00000 0.00000 1.91787 A20 1.89709 0.00000 0.00000 0.00000 0.00000 1.89709 A21 1.91354 0.00000 0.00000 0.00000 0.00000 1.91354 A22 1.92945 0.00000 0.00000 0.00000 0.00000 1.92945 A23 1.86964 0.00000 0.00000 0.00000 0.00000 1.86964 A24 1.91501 0.00000 0.00000 0.00000 0.00000 1.91501 A25 1.90809 0.00000 0.00000 0.00000 0.00000 1.90809 A26 1.92754 0.00000 0.00000 0.00000 0.00000 1.92754 A27 1.94413 0.00000 0.00000 0.00000 0.00000 1.94412 A28 1.92663 0.00000 0.00000 0.00000 0.00000 1.92663 A29 1.88490 0.00000 0.00000 0.00000 0.00000 1.88490 A30 1.91483 0.00000 0.00000 0.00000 0.00000 1.91484 A31 1.90223 0.00000 0.00000 0.00000 0.00000 1.90222 A32 1.88994 0.00000 0.00000 0.00000 0.00000 1.88995 A33 1.92285 0.00000 0.00000 0.00000 0.00000 1.92285 A34 1.92531 0.00000 0.00000 0.00000 0.00000 1.92531 A35 1.92877 0.00000 0.00000 0.00000 0.00000 1.92877 A36 1.89867 0.00000 0.00000 0.00000 0.00000 1.89867 A37 1.89667 0.00000 0.00000 0.00000 0.00000 1.89667 A38 1.89083 0.00000 0.00000 0.00000 0.00000 1.89083 A39 1.98478 0.00000 0.00000 0.00000 0.00000 1.98477 A40 2.14638 0.00000 0.00000 0.00000 0.00000 2.14639 A41 2.15193 0.00000 0.00000 0.00000 0.00000 2.15193 A42 1.92595 0.00000 0.00000 0.00000 0.00000 1.92595 A43 2.10973 0.00000 0.00000 0.00000 0.00000 2.10973 A44 2.24729 0.00000 0.00000 0.00000 0.00000 2.24728 A45 1.99295 0.00000 0.00000 0.00000 0.00000 1.99295 A46 2.08175 0.00000 0.00000 0.00000 0.00000 2.08175 A47 2.20844 0.00000 0.00000 0.00000 0.00000 2.20844 A48 2.11336 0.00000 0.00000 0.00000 0.00000 2.11336 A49 2.09043 0.00000 0.00000 0.00000 0.00000 2.09043 A50 2.07939 0.00000 0.00000 0.00000 0.00000 2.07939 A51 2.10631 0.00000 0.00000 0.00000 0.00000 2.10630 A52 2.10029 0.00000 0.00000 0.00000 0.00000 2.10029 A53 2.07645 0.00000 0.00000 0.00000 0.00000 2.07645 A54 2.08794 0.00000 0.00000 0.00000 0.00000 2.08794 A55 2.09921 0.00000 0.00000 0.00000 0.00000 2.09921 A56 2.09599 0.00000 0.00000 0.00000 0.00000 2.09599 A57 2.09185 0.00000 0.00000 0.00000 0.00000 2.09185 A58 2.09286 0.00000 0.00000 0.00000 0.00000 2.09286 A59 2.09847 0.00000 0.00000 0.00000 0.00000 2.09847 A60 2.08789 0.00000 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0.00000 0.00000 2.11828 A80 2.08327 0.00000 0.00000 0.00000 0.00000 2.08327 A81 2.08377 0.00000 0.00000 0.00000 0.00000 2.08377 A82 2.05169 0.00000 0.00000 0.00000 0.00000 2.05169 A83 2.14768 0.00000 0.00000 0.00000 0.00000 2.14768 A84 3.14150 0.00000 0.00000 0.00000 0.00000 3.14150 A85 3.14189 0.00000 0.00000 0.00000 0.00000 3.14189 D1 0.00025 0.00000 0.00000 0.00001 0.00001 0.00026 D2 3.12761 0.00000 0.00001 0.00000 0.00001 3.12762 D3 0.00807 0.00000 0.00000 0.00000 -0.00001 0.00806 D4 -3.11309 0.00000 0.00000 0.00000 -0.00001 -3.11309 D5 1.26434 0.00000 0.00001 0.00001 0.00002 1.26436 D6 -0.84910 0.00000 0.00000 0.00001 0.00002 -0.84909 D7 -2.95013 0.00000 0.00001 0.00001 0.00002 -2.95011 D8 0.00508 0.00000 0.00000 0.00001 0.00000 0.00508 D9 3.08666 0.00000 0.00000 -0.00001 0.00000 3.08666 D10 -0.00609 0.00000 0.00000 0.00000 -0.00001 -0.00609 D11 -3.14016 0.00000 0.00000 0.00000 0.00000 -3.14016 D12 -3.08131 0.00000 -0.00001 0.00001 0.00000 -3.08130 D13 0.06781 0.00000 0.00000 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2.04344 D51 -1.06626 0.00000 0.00000 0.00000 0.00000 -1.06626 D52 -2.13105 0.00000 0.00001 0.00000 0.00000 -2.13105 D53 1.04244 0.00000 0.00000 0.00000 0.00000 1.04244 D54 1.00703 0.00000 0.00000 0.00000 0.00000 1.00703 D55 3.10350 0.00000 0.00000 0.00000 0.00000 3.10350 D56 -1.08917 0.00000 0.00000 0.00000 0.00000 -1.08917 D57 -1.13156 0.00000 0.00000 0.00000 0.00000 -1.13155 D58 0.96491 0.00000 0.00000 0.00000 0.00000 0.96492 D59 3.05543 0.00000 0.00000 0.00000 0.00000 3.05543 D60 3.08500 0.00000 0.00000 0.00000 0.00000 3.08500 D61 -1.10172 0.00000 0.00000 0.00000 0.00000 -1.10172 D62 0.98880 0.00000 0.00000 0.00000 0.00000 0.98880 D63 2.36970 0.00000 -0.00002 0.00000 -0.00002 2.36968 D64 -0.78749 0.00000 -0.00001 -0.00001 -0.00002 -0.78751 D65 -1.76455 0.00000 -0.00002 0.00000 -0.00002 -1.76457 D66 1.36145 0.00000 -0.00001 -0.00001 -0.00002 1.36143 D67 0.30967 0.00000 -0.00002 0.00000 -0.00002 0.30965 D68 -2.84752 0.00000 -0.00001 -0.00001 -0.00002 -2.84754 D69 -0.01466 0.00000 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0.01590 0.00000 0.00000 0.00000 0.00000 0.01591 D89 3.13798 0.00000 0.00000 0.00000 0.00000 3.13797 D90 0.00040 0.00000 0.00000 0.00000 0.00000 0.00040 D91 0.00603 0.00000 0.00000 0.00000 0.00000 0.00603 D92 -3.13155 0.00000 0.00000 0.00000 0.00000 -3.13155 D93 -3.14158 0.00000 0.00000 0.00000 0.00000 -3.14159 D94 0.00317 0.00000 0.00000 0.00000 0.00000 0.00317 D95 -0.00401 0.00000 0.00000 0.00000 0.00000 -0.00401 D96 3.14075 0.00000 0.00000 0.00000 0.00000 3.14074 D97 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00001 D98 -3.13507 0.00000 0.00000 0.00000 0.00000 -3.13507 D99 3.13840 0.00000 0.00000 0.00000 0.00000 3.13841 D100 0.00335 0.00000 0.00000 0.00000 0.00000 0.00335 D101 -3.10965 0.00000 0.00000 0.00000 0.00000 -3.10965 D102 0.02720 0.00000 0.00000 0.00000 0.00000 0.02720 D103 0.00175 0.00000 0.00000 0.00000 0.00000 0.00176 D104 3.13860 0.00000 0.00000 0.00000 0.00000 3.13861 D105 -0.02214 0.00000 0.00000 0.00000 0.00000 -0.02215 D106 3.10872 0.00000 0.00000 0.00000 0.00000 3.10872 D107 -3.13279 0.00000 0.00000 0.00000 0.00000 -3.13280 D108 -0.00193 0.00000 0.00000 0.00000 0.00000 -0.00193 D109 3.13917 0.00000 0.00000 0.00000 0.00000 3.13917 D110 -0.00043 0.00000 0.00000 0.00000 0.00000 -0.00043 D111 0.00235 0.00000 0.00000 0.00000 0.00000 0.00235 D112 -3.13725 0.00000 0.00000 0.00000 0.00000 -3.13725 D113 -3.14042 0.00000 0.00000 0.00000 0.00000 -3.14042 D114 0.00062 0.00000 0.00000 0.00000 0.00000 0.00062 D115 -0.00083 0.00000 0.00000 0.00000 0.00000 -0.00083 D116 3.14022 0.00000 0.00000 0.00000 0.00000 3.14022 D117 0.00069 0.00000 0.00000 0.00000 0.00000 0.00069 D118 3.14116 0.00000 0.00000 0.00000 0.00000 3.14116 D119 -3.14035 0.00000 0.00000 0.00000 0.00000 -3.14035 D120 0.00012 0.00000 0.00000 0.00000 0.00000 0.00012 D121 3.13176 0.00000 0.00000 0.00000 0.00000 3.13176 D122 0.00071 0.00000 0.00000 0.00000 0.00000 0.00071 D123 -0.00873 0.00000 0.00000 0.00000 0.00000 -0.00873 D124 -3.13978 0.00000 0.00000 0.00000 0.00000 -3.13978 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000073 0.000006 NO RMS Displacement 0.000013 0.000004 NO Predicted change in Energy=-4.446156D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992908 7.927684 6.677246 2 9 0 -2.007021 10.812343 2.835654 3 9 0 2.412033 9.469444 -0.000109 4 8 0 1.072982 8.393437 4.471219 5 7 0 1.117249 11.169699 5.084441 6 7 0 2.151760 10.906547 5.914747 7 7 0 2.699665 12.550836 4.462367 8 7 0 -0.511391 7.358178 6.486223 9 7 0 3.789813 4.281907 11.978587 10 6 0 3.071513 11.759313 5.503181 11 6 0 1.464077 12.145306 4.227284 12 6 0 -0.104892 10.396148 5.145311 13 6 0 -0.064487 9.169027 4.193434 14 6 0 -1.365203 8.319451 4.372163 15 6 0 -1.373769 7.104250 3.433533 16 6 0 -1.499390 7.859309 5.800360 17 6 0 -2.209267 7.235653 8.040537 18 6 0 -0.890952 7.007093 7.765326 19 6 0 2.997866 4.744257 11.268429 20 6 0 0.109683 6.428968 8.681390 21 6 0 -0.108390 6.398452 10.064216 22 6 0 0.832834 5.843614 10.916355 23 6 0 2.017521 5.316177 10.389614 24 6 0 2.251286 5.348923 9.010527 25 6 0 1.300599 5.902588 8.167331 26 6 0 0.062456 9.652387 2.751356 27 6 0 1.187981 9.325460 1.997136 28 6 0 1.313256 9.799681 0.701567 29 6 0 0.352938 10.600267 0.105804 30 6 0 -0.775601 10.932579 0.846859 31 6 0 -0.899268 10.457749 2.141293 32 1 0 4.042590 11.816635 5.974280 33 1 0 0.794613 12.524707 3.468796 34 1 0 0.904670 7.946528 5.320419 35 1 0 -2.219802 8.957045 4.135849 36 1 0 -2.757781 7.022034 8.945756 37 1 0 -1.011564 6.825577 10.485833 38 1 0 0.658251 5.825461 11.985910 39 1 0 3.170004 4.940430 8.605425 40 1 0 1.475415 5.924256 7.098177 41 1 0 1.961292 8.705441 2.430146 42 1 0 0.485441 10.953800 -0.909428 43 1 0 -1.558929 11.555852 0.432547 44 1 0 -0.946217 11.045177 4.900695 45 1 0 -0.210301 10.061448 6.177614 46 1 0 -0.494590 6.482338 3.614652 47 1 0 -2.270373 6.502889 3.599943 48 1 0 -1.365054 7.426663 2.389961 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.904188 0.000000 3 F 8.727971 5.419683 0.000000 4 O 4.649187 4.244125 4.789950 0.000000 5 N 5.471845 3.865981 5.515431 2.843524 0.000000 6 N 5.993550 5.175437 6.092497 3.092451 1.352357 7 N 7.660589 5.274604 5.430599 4.464319 2.190561 8 N 2.553185 5.243550 7.421345 2.764460 4.375518 9 N 9.348861 12.642907 13.126232 8.980335 10.105124 10 C 7.268907 5.814118 5.997051 4.048233 2.083779 11 C 6.607220 3.970131 5.092122 3.780076 1.344178 12 C 4.096435 3.020898 5.802502 2.419222 1.447659 13 C 4.035580 2.884006 4.879468 1.404472 2.488590 14 C 2.848914 2.997883 5.891244 2.441318 3.846274 15 C 3.717705 3.808992 5.631726 2.953877 5.045646 16 C 1.733263 4.215161 7.178942 2.944318 4.279957 17 C 1.718012 6.318578 9.539299 4.985344 5.939776 18 C 2.539612 6.326705 8.790612 4.078005 5.342968 19 C 8.191614 11.531793 12.233174 7.951337 9.113986 20 C 3.986078 7.607039 9.482285 4.744746 6.035541 21 C 4.704313 8.679824 10.820082 6.054521 7.004652 22 C 6.078626 9.902059 11.610758 6.935348 7.903120 23 C 6.760625 10.171878 11.196054 6.737142 7.951043 24 C 6.292518 9.279611 9.909394 5.591313 7.112076 25 C 4.975497 7.966983 8.981360 4.462889 6.105759 26 C 5.265212 2.373887 3.622781 2.358823 2.976258 27 C 6.429389 3.622426 2.346917 2.646315 3.596898 28 C 7.599748 4.074808 1.344884 4.030575 4.596189 29 C 7.843548 3.614757 2.351563 4.944230 5.069048 30 C 6.923818 2.342255 3.608203 4.795882 4.647172 31 C 5.599949 1.354619 4.065349 3.685066 3.638040 32 H 8.069469 6.888930 6.622789 4.774520 3.125373 33 H 6.765507 3.343981 4.897344 4.260250 2.133178 34 H 4.127039 4.781726 5.735803 0.974268 3.238782 35 H 2.848855 2.275503 6.230778 3.357463 4.114800 36 H 2.453899 7.229345 10.618158 6.047890 6.865038 37 H 4.432347 8.683920 11.343105 6.555844 7.251088 38 H 6.777331 10.756387 12.649862 7.952175 8.740815 39 H 7.114988 9.724773 9.754061 5.780348 7.444120 40 H 4.914959 7.361376 7.989448 3.627632 5.630106 41 H 6.571671 4.511206 2.587085 2.247759 3.718906 42 H 8.877720 4.500891 2.596522 5.987656 6.030941 43 H 7.363162 2.555096 4.506532 5.765301 5.380628 44 H 4.130840 2.333218 6.146434 3.360556 2.075370 45 H 3.541960 3.867912 6.737311 2.709401 2.045883 46 H 4.208337 4.652229 5.517043 2.615969 5.170074 47 H 3.467260 4.384619 6.609519 3.938441 5.954732 48 H 4.613214 3.474708 4.914445 3.348180 5.237592 6 7 8 9 10 6 N 0.000000 7 N 2.261260 0.000000 8 N 4.473240 6.431996 0.000000 9 N 9.129032 11.227518 7.624294 0.000000 10 C 1.320054 1.359439 5.759649 9.917581 0.000000 11 C 2.203398 1.321514 5.649944 11.283828 2.088243 12 C 2.438240 3.602032 3.345527 9.962245 3.475031 13 C 3.300552 4.376014 2.955635 9.967355 4.273115 14 C 4.630514 5.868212 2.474326 10.036615 5.726806 15 C 5.748325 6.878711 3.182309 10.375266 6.761182 16 C 4.757063 6.436826 1.302952 8.885041 6.015938 17 C 6.083831 8.071684 2.305143 7.760271 7.401913 18 C 5.280954 7.384792 1.379648 6.862052 6.588021 19 C 8.206804 10.361182 6.482049 1.159858 9.080447 20 C 5.645627 7.873082 2.463315 5.387460 6.876483 21 C 6.530643 8.781669 3.726328 4.831208 7.723578 22 C 7.238021 9.493464 4.871028 3.508702 8.325241 23 C 7.162031 9.377519 5.079531 2.595297 8.154883 24 C 6.362464 8.529616 4.247541 3.509269 7.353050 25 C 5.553217 7.738433 2.868480 4.832025 6.673459 26 C 3.993138 4.275914 4.420625 11.308273 4.589783 27 C 4.333172 4.331929 5.187482 11.482000 4.665157 28 C 5.394950 4.861544 6.538541 12.796497 5.476050 29 C 6.088792 5.318975 7.208880 13.881526 6.153513 30 C 5.852658 5.269548 6.681959 13.747356 6.096320 31 C 4.873310 4.766626 5.351281 12.526007 5.363159 32 H 2.099295 2.151366 6.393643 9.637828 1.080837 33 H 3.231558 2.148742 6.124013 12.220128 3.147830 34 H 3.266523 5.015767 1.926262 8.129249 4.389298 35 H 5.106427 6.101075 3.316520 10.930733 6.141688 36 H 6.955577 8.969512 3.347919 7.718636 8.262796 37 H 6.896069 9.101316 4.065798 5.634872 8.114190 38 H 8.056490 10.295715 5.827851 3.491316 9.113737 39 H 6.623528 8.677813 4.887657 3.492282 7.492048 40 H 5.165382 7.235873 2.525475 5.645542 6.256151 41 H 4.125965 4.411597 4.937716 10.681005 4.472390 42 H 7.024828 6.025736 8.283588 14.884016 6.961190 43 H 6.651716 5.946854 7.440752 14.657092 6.869769 44 H 3.262665 3.968828 4.036946 10.875125 4.124941 45 H 2.522424 4.196073 2.737437 9.113467 3.756050 46 H 5.645107 6.910033 3.002215 9.651601 6.643049 47 H 6.656258 7.875450 3.486567 10.576402 7.732273 48 H 6.074676 6.861047 4.184829 11.331544 6.938813 11 12 13 14 15 11 C 0.000000 12 C 2.522695 0.000000 13 C 3.346026 1.553553 0.000000 14 C 4.760565 2.549277 1.563837 0.000000 15 C 5.839148 3.921329 2.560268 1.535517 0.000000 16 C 5.443021 2.968041 2.521214 1.506480 2.487521 17 C 7.220737 4.774878 4.810220 3.917146 4.683995 18 C 6.668218 4.355234 4.256220 3.668890 4.359699 19 C 10.329848 8.891769 8.888878 8.909370 9.277196 20 C 7.372242 5.318685 5.261179 4.931395 5.495147 21 C 8.340789 6.338550 6.491848 6.137531 6.787142 22 C 9.211594 7.410118 7.553888 7.334002 7.902590 23 C 9.215076 7.603516 7.587612 7.528094 7.942614 24 C 8.348050 6.779819 6.569656 6.589192 6.879321 25 C 7.383917 5.594649 5.322118 5.229821 5.568221 26 C 3.218314 2.512410 1.526218 2.538098 3.003516 27 C 3.605734 3.567758 2.533155 3.629264 3.682333 28 C 4.237379 4.702529 3.806447 4.778964 4.684986 29 C 4.539644 5.064376 4.351025 5.133805 5.126152 30 C 4.232509 4.383411 3.849073 4.427622 4.658840 31 C 3.575557 3.107886 2.562996 3.125091 3.625050 32 H 3.131892 4.461679 5.200896 6.636362 7.615701 33 H 1.080478 2.854921 3.538890 4.813009 5.838191 34 H 4.374657 2.655281 1.924543 2.488089 3.075883 35 H 4.872816 2.750069 2.166480 1.092113 2.154499 36 H 8.144690 5.732875 5.869239 4.953818 5.683911 37 H 8.578913 6.487851 6.781076 6.303466 7.067092 38 H 10.039227 8.262407 8.510257 8.263383 8.882993 39 H 8.601660 7.243079 6.914379 7.064446 7.216402 40 H 6.851542 5.129218 4.619239 4.608386 4.789557 41 H 3.912748 3.807850 2.725413 3.871174 3.833175 42 H 5.363135 6.108954 5.433879 6.185457 6.094014 43 H 4.887335 5.066485 4.698357 5.102195 5.371867 44 H 2.733730 1.090369 2.190343 2.807931 4.226851 45 H 3.309047 1.090315 2.180515 2.761885 4.198649 46 H 6.023363 4.220508 2.781776 2.169510 1.092032 47 H 6.795332 4.715393 3.510905 2.171532 1.092348 48 H 5.800459 4.242382 2.824858 2.173982 1.092277 16 17 18 19 20 16 C 0.000000 17 C 2.431310 0.000000 18 C 2.226558 1.365993 0.000000 19 C 7.734898 6.613665 5.702198 0.000000 20 C 3.596572 2.537511 1.474677 4.227602 0.000000 21 C 4.716933 3.034775 2.503546 3.719586 1.400249 22 C 5.972914 4.411630 3.775461 2.453550 2.420879 23 C 6.316442 5.202719 4.266767 1.435438 2.792164 24 C 5.538482 4.939348 3.764799 2.453798 2.421010 25 C 4.155869 3.756633 2.486852 3.720115 1.399862 26 C 3.866642 6.243137 5.748605 10.258991 6.749664 27 C 4.882220 7.240945 6.555059 10.498571 7.364214 28 C 6.137892 8.534805 7.909094 11.834433 8.745734 29 C 6.585738 8.991413 8.551400 12.879934 9.539370 30 C 5.874183 8.214114 7.955371 12.694231 9.079984 31 C 4.527782 6.848291 6.598245 11.451474 7.747382 32 H 6.812064 8.021254 7.118944 8.895954 7.198830 33 H 5.697770 7.609087 7.193425 11.234946 8.049739 34 H 2.453051 4.195353 3.175588 7.072116 3.772415 35 H 2.120051 4.267305 4.329117 9.790063 5.699089 36 H 3.489712 1.079778 2.208776 6.611396 2.940063 37 H 4.822887 2.753566 2.729223 4.584744 2.161136 38 H 6.859518 5.077132 4.648614 2.675365 3.403675 39 H 6.179926 5.875687 4.633382 2.675762 3.403980 40 H 3.778654 4.023020 2.686506 4.593610 2.150935 41 H 4.904141 7.143551 6.283615 9.740673 6.905710 42 H 7.650927 10.059222 9.629242 13.898593 10.611271 43 H 6.517774 8.773173 8.654885 13.585968 9.854573 44 H 3.356360 5.095722 4.951291 9.788025 6.059535 45 H 2.579436 3.930835 3.509016 8.030022 4.423369 46 H 2.771820 4.805836 4.202447 8.590604 5.102923 47 H 2.697428 4.501061 4.416722 9.468516 5.611705 48 H 3.440356 5.716485 5.412519 10.249760 6.538527 21 22 23 24 25 21 C 0.000000 22 C 1.385601 0.000000 23 C 2.407635 1.399689 0.000000 24 C 2.789238 2.426707 1.399143 0.000000 25 C 2.414396 2.789160 2.407571 1.386120 0.000000 26 C 8.005948 9.042535 8.998221 7.904935 6.702744 27 C 8.679040 9.581329 9.337890 8.132104 7.056915 28 C 10.062238 10.964633 10.698414 9.472484 8.421706 29 C 10.818412 11.820494 11.681147 10.510682 9.378404 30 C 10.293840 11.396463 11.419706 10.343342 9.121443 31 C 8.937343 10.064400 10.147819 9.122087 7.867785 32 H 7.957067 8.390687 8.114927 7.366062 6.877786 33 H 9.046877 10.005229 10.067579 9.182841 8.135399 34 H 5.091801 5.978453 5.818412 4.709333 3.526947 35 H 6.793379 8.061470 8.385727 7.534697 6.162449 36 H 2.942632 4.261978 5.272399 5.281501 4.281303 37 H 1.084398 2.133402 3.385691 3.873400 3.401979 38 H 2.146850 1.083862 2.157579 3.408483 3.872997 39 H 3.873212 3.408592 2.157019 1.083982 2.147638 40 H 3.395688 3.872712 3.390752 2.142444 1.083569 41 H 8.239224 9.026584 8.651208 7.392680 6.419329 42 H 11.896415 12.887351 12.720000 11.529889 10.419538 43 H 11.021428 12.176223 12.282822 11.252797 9.998158 44 H 6.996854 8.149200 8.469559 7.717646 6.493483 45 H 5.341685 6.429146 6.724710 6.024342 4.851588 46 H 6.461661 7.448818 7.319204 6.159539 4.928052 47 H 6.817030 7.974611 8.117509 7.145030 5.828656 48 H 7.844146 8.946293 8.938145 7.824756 6.542669 26 27 28 29 30 26 C 0.000000 27 C 1.393749 0.000000 28 C 2.405792 1.385308 0.000000 29 C 2.825208 2.428902 1.384948 0.000000 30 C 2.443019 2.785969 2.380734 1.390394 0.000000 31 C 1.394883 2.378963 2.720502 2.394065 1.384310 32 H 5.559916 5.492943 6.270476 7.037904 7.091330 33 H 3.049753 3.543403 3.918203 3.899777 3.446011 34 H 3.196775 3.609146 4.993488 5.876985 5.634941 35 H 2.758446 4.040150 4.998683 5.055733 4.099501 36 H 7.296786 8.316137 9.604963 10.031205 9.209426 37 H 8.304608 9.118410 10.487228 11.129023 10.480122 38 H 10.013857 10.597463 11.981647 12.807377 12.337627 39 H 8.132006 8.174741 9.462072 10.593072 10.567355 40 H 5.898328 6.137706 7.480764 8.486361 8.320418 41 H 2.146034 1.081634 2.145996 3.402901 3.867496 42 H 3.908188 3.404873 2.147690 1.083161 2.162226 43 H 3.410123 3.868862 3.377271 2.162208 1.083386 44 H 2.752624 3.992853 4.928403 4.987657 4.058986 45 H 3.461354 4.469146 5.690065 6.121638 5.430965 46 H 3.332385 3.678417 4.770654 5.476099 5.248266 47 H 4.010178 4.743006 5.666729 5.989931 5.425492 48 H 2.668752 3.205889 3.956669 4.270905 3.875572 31 32 33 34 35 31 C 0.000000 32 H 6.400025 0.000000 33 H 2.983926 4.162712 0.000000 34 H 4.434780 5.025117 4.939671 0.000000 35 H 2.823859 7.125632 4.718037 3.490943 0.000000 36 H 7.845950 8.835322 8.537916 5.235580 5.212379 37 H 9.101464 8.414823 9.218523 5.622276 6.806269 38 H 10.990926 9.137156 10.836962 6.999172 8.928240 39 H 9.422568 7.413942 9.463018 4.995961 8.072194 40 H 7.124773 6.524850 7.563191 2.752409 5.623863 41 H 3.367020 5.154824 4.126346 3.169555 4.522640 42 H 3.386795 7.796359 4.661778 6.930399 6.063018 43 H 2.135601 7.883896 3.961899 6.556511 4.572198 44 H 2.821626 5.161000 2.696262 3.633673 2.562675 45 H 4.113833 4.605334 3.796735 2.539849 3.070278 46 H 4.258925 7.389761 6.180093 2.647909 3.061401 47 H 4.432663 8.586435 6.758226 3.889091 2.512495 48 H 3.076731 7.833378 5.640753 3.742926 2.474022 36 37 38 39 40 36 H 0.000000 37 H 2.336602 0.000000 38 H 4.726902 2.457386 0.000000 39 H 6.291863 4.957341 4.303471 0.000000 40 H 4.747485 4.298100 4.956557 2.472113 0.000000 41 H 8.219287 8.790100 10.065030 7.332828 5.455417 42 H 11.095130 12.212093 13.878742 11.571513 9.507791 43 H 9.719437 11.124013 13.085620 11.529204 9.238655 44 H 5.985814 7.000219 8.945392 8.242344 6.075942 45 H 4.836352 5.447351 7.241151 6.598905 4.561297 46 H 5.816697 6.899145 8.475759 6.380795 4.040708 47 H 5.393031 7.007440 8.908434 7.556046 5.157847 48 H 6.714303 8.125848 9.936793 8.085797 5.700245 41 42 43 44 45 41 H 0.000000 42 H 4.287891 0.000000 43 H 4.950475 2.518494 0.000000 44 H 4.475665 5.984606 4.538782 0.000000 45 H 4.538511 7.176804 6.087515 1.771954 0.000000 46 H 3.518039 6.435972 6.082693 4.762076 4.411306 47 H 4.911888 6.909381 6.005912 4.906905 4.853001 48 H 3.563911 5.172136 4.573757 4.424121 4.756245 46 47 48 46 H 0.000000 47 H 1.775962 0.000000 48 H 1.774634 1.771163 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2319117 0.0729733 0.0655470 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.4770813577 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4346251336 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-13308.chk" B after Tr= -0.000018 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= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 6.88D-15 for 3669. Iteration 1 A*A^-1 deviation from orthogonality is 2.77D-15 for 3210 2713. Iteration 1 A^-1*A deviation from unit magnitude is 6.88D-15 for 3669. Iteration 1 A^-1*A deviation from orthogonality is 2.56D-15 for 3667 3569. Error on total polarization charges = 0.01037 SCF Done: E(RwB97XD) = -1794.99735037 A.U. after 3 cycles NFock= 3 Conv=0.77D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000510 0.000002314 0.000001174 2 9 0.000000377 0.000001833 0.000001067 3 9 -0.000001658 -0.000000522 -0.000000633 4 8 -0.000001208 0.000000287 -0.000001081 5 7 0.000002396 -0.000000329 -0.000000363 6 7 0.000001271 -0.000001227 -0.000000057 7 7 0.000001893 -0.000001120 -0.000000636 8 7 -0.000000719 0.000001327 0.000000423 9 7 0.000000292 -0.000003211 -0.000001677 10 6 0.000002236 -0.000002017 -0.000000442 11 6 0.000001503 -0.000000158 0.000000086 12 6 0.000000426 0.000000358 0.000000883 13 6 0.000000328 0.000000034 -0.000000435 14 6 -0.000000751 0.000001024 0.000000714 15 6 -0.000001421 0.000001466 0.000000528 16 6 -0.000000194 0.000000514 0.000000250 17 6 0.000000017 0.000000831 0.000000608 18 6 0.000000429 0.000000473 0.000000105 19 6 -0.000000667 -0.000002316 -0.000002346 20 6 0.000000085 -0.000000258 -0.000000185 21 6 0.000000534 -0.000000526 -0.000000307 22 6 0.000000969 -0.000001259 -0.000000642 23 6 -0.000000218 -0.000001717 -0.000000736 24 6 -0.000000432 -0.000001730 -0.000000818 25 6 -0.000000832 -0.000000795 -0.000000602 26 6 -0.000000550 0.000000791 0.000000092 27 6 -0.000001519 -0.000000002 0.000000193 28 6 -0.000000649 -0.000000037 -0.000000366 29 6 -0.000000950 0.000000716 0.000000347 30 6 -0.000000529 0.000001363 0.000001144 31 6 0.000000464 0.000000863 0.000000897 32 1 0.000002261 -0.000002429 -0.000001100 33 1 0.000001976 -0.000000278 0.000000679 34 1 -0.000000345 -0.000000533 0.000000105 35 1 -0.000000093 0.000001764 0.000001144 36 1 0.000000249 0.000001381 0.000001155 37 1 0.000000804 0.000000079 0.000000282 38 1 0.000000956 -0.000001129 -0.000000633 39 1 -0.000001165 -0.000002216 -0.000001562 40 1 -0.000001063 -0.000000991 -0.000000787 41 1 -0.000000955 -0.000000721 -0.000000615 42 1 -0.000000979 0.000000858 0.000000175 43 1 0.000000024 0.000001942 0.000001124 44 1 0.000001563 0.000000790 0.000000942 45 1 0.000001537 0.000000398 0.000000565 46 1 -0.000002152 0.000000740 0.000000007 47 1 -0.000002063 0.000001859 0.000000706 48 1 -0.000001988 0.000001515 0.000000626 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003211 RMS 0.000001114 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000000836 RMS 0.000000182 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 43 42 45 44 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 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= -5.28D-11 DEPred=-4.45D-11 R= 1.19D+00 Trust test= 1.19D+00 RLast= 7.49D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 0 0 -1 ITU= 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 -1 -1 0 -1 -1 0 -1 -1 0 ITU= 0 -1 0 0 -1 0 -1 -1 0 0 -1 -1 -1 -1 0 0 -1 0 -1 0 ITU= 0 -1 0 -1 0 -1 0 -1 0 1 -1 0 0 0 0 0 -1 0 0 -1 ITU= -1 0 -1 -1 0 -1 -1 0 0 -1 0 -1 0 0 0 -1 0 0 0 -1 Eigenvalues --- 0.00059 0.00277 0.00305 0.00468 0.00568 Eigenvalues --- 0.00697 0.00794 0.01032 0.01362 0.01479 Eigenvalues --- 0.01624 0.01802 0.01892 0.01942 0.02014 Eigenvalues --- 0.02030 0.02116 0.02142 0.02172 0.02184 Eigenvalues --- 0.02223 0.02238 0.02250 0.02269 0.02314 Eigenvalues --- 0.02361 0.02421 0.02635 0.02658 0.02826 Eigenvalues --- 0.03049 0.03091 0.03610 0.04170 0.04290 Eigenvalues --- 0.04601 0.04847 0.05385 0.05492 0.05538 Eigenvalues --- 0.05709 0.06000 0.06176 0.06882 0.07665 Eigenvalues --- 0.08385 0.08767 0.09254 0.11055 0.11540 Eigenvalues --- 0.12321 0.13645 0.14363 0.14700 0.14888 Eigenvalues --- 0.15461 0.15526 0.15707 0.15816 0.15852 Eigenvalues --- 0.15978 0.15987 0.16091 0.16637 0.17036 Eigenvalues --- 0.17900 0.18660 0.19972 0.21006 0.21172 Eigenvalues --- 0.21645 0.21836 0.22093 0.22247 0.22739 Eigenvalues --- 0.22998 0.23208 0.24350 0.24459 0.24552 Eigenvalues --- 0.24839 0.25234 0.25360 0.26892 0.27676 Eigenvalues --- 0.28734 0.29295 0.29736 0.30631 0.31171 Eigenvalues --- 0.31584 0.32408 0.33804 0.34313 0.34496 Eigenvalues --- 0.34582 0.34639 0.34799 0.35330 0.35497 Eigenvalues --- 0.35548 0.35568 0.35608 0.35650 0.35688 Eigenvalues --- 0.35822 0.36163 0.36534 0.36838 0.37336 Eigenvalues --- 0.37637 0.39117 0.40415 0.40809 0.41512 Eigenvalues --- 0.42778 0.43243 0.43682 0.44583 0.45326 Eigenvalues --- 0.45624 0.45779 0.47049 0.47372 0.47801 Eigenvalues --- 0.48467 0.48738 0.49212 0.50903 0.51543 Eigenvalues --- 0.52823 0.53236 0.54347 0.56763 0.59133 Eigenvalues --- 0.62332 0.64214 1.28705 En-DIIS/RFO-DIIS IScMMF= 0 using points: 117 116 115 114 113 RFO step: Lambda=-1.95704217D-11. DidBck=T Rises=F RFO-DIIS coefs: 0.11508 0.06028 0.72052 0.08182 0.02230 Iteration 1 RMS(Cart)= 0.00001941 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27539 0.00000 0.00000 0.00000 0.00000 3.27539 R2 3.24657 0.00000 0.00000 0.00000 0.00000 3.24657 R3 2.55986 0.00000 0.00000 0.00000 0.00000 2.55986 R4 2.54146 0.00000 0.00000 0.00000 0.00000 2.54146 R5 2.65407 0.00000 0.00000 0.00000 -0.00001 2.65406 R6 1.84110 0.00000 0.00000 0.00000 0.00000 1.84110 R7 2.55558 0.00000 0.00000 0.00000 0.00000 2.55558 R8 2.54013 0.00000 0.00000 0.00000 0.00000 2.54013 R9 2.73568 0.00000 0.00000 0.00000 0.00000 2.73568 R10 2.49454 0.00000 0.00000 0.00000 0.00000 2.49454 R11 2.56897 0.00000 0.00000 0.00000 0.00000 2.56897 R12 2.49730 0.00000 0.00000 0.00000 0.00000 2.49730 R13 2.46222 0.00000 0.00000 0.00000 0.00000 2.46222 R14 2.60716 0.00000 0.00000 0.00000 0.00000 2.60715 R15 2.19181 0.00000 0.00000 0.00000 0.00000 2.19182 R16 2.04249 0.00000 0.00000 0.00000 0.00000 2.04249 R17 2.04181 0.00000 0.00000 0.00000 0.00000 2.04181 R18 2.93579 0.00000 0.00000 0.00000 0.00000 2.93579 R19 2.06050 0.00000 0.00000 0.00000 0.00000 2.06050 R20 2.06040 0.00000 0.00000 0.00000 0.00000 2.06040 R21 2.95522 0.00000 0.00000 0.00000 0.00000 2.95522 R22 2.88413 0.00000 0.00000 0.00000 0.00000 2.88413 R23 2.90171 0.00000 0.00000 0.00000 0.00000 2.90170 R24 2.84684 0.00000 0.00000 0.00000 0.00000 2.84683 R25 2.06379 0.00000 0.00000 0.00000 0.00000 2.06379 R26 2.06364 0.00000 0.00000 0.00000 0.00000 2.06364 R27 2.06424 0.00000 0.00000 0.00000 0.00000 2.06424 R28 2.06410 0.00000 0.00000 0.00000 0.00000 2.06410 R29 2.58135 0.00000 0.00000 0.00000 0.00000 2.58135 R30 2.04049 0.00000 0.00000 0.00000 0.00000 2.04049 R31 2.78674 0.00000 0.00000 0.00000 0.00000 2.78674 R32 2.71259 0.00000 0.00000 0.00000 0.00000 2.71258 R33 2.64609 0.00000 0.00000 0.00000 0.00000 2.64609 R34 2.64536 0.00000 0.00000 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0.00000 1.86063 A3 1.91279 0.00000 0.00000 0.00000 0.00000 1.91280 A4 2.11298 0.00000 0.00000 0.00000 0.00000 2.11298 A5 2.25553 0.00000 0.00000 0.00000 0.00000 2.25554 A6 1.78838 0.00000 0.00000 0.00000 0.00000 1.78838 A7 1.78572 0.00000 0.00000 0.00000 0.00000 1.78572 A8 1.95767 0.00000 0.00000 0.00000 0.00000 1.95767 A9 2.00894 0.00000 0.00000 0.00000 0.00000 2.00893 A10 2.12277 0.00000 0.00000 0.00000 0.00000 2.12277 A11 2.15146 0.00000 0.00000 0.00000 0.00000 2.15146 A12 1.92894 0.00000 0.00000 0.00000 0.00000 1.92894 A13 2.14437 0.00000 0.00000 0.00000 0.00000 2.14437 A14 2.20985 0.00000 0.00000 0.00000 0.00000 2.20985 A15 1.95449 0.00000 0.00000 0.00000 0.00000 1.95449 A16 1.90065 0.00000 0.00000 0.00000 0.00000 1.90065 A17 1.86028 0.00000 0.00000 0.00000 -0.00001 1.86028 A18 1.93133 0.00000 0.00000 0.00000 0.00000 1.93134 A19 1.91787 0.00000 0.00000 0.00000 0.00000 1.91787 A20 1.89709 0.00000 0.00000 0.00000 0.00000 1.89709 A21 1.91354 0.00000 0.00000 0.00000 0.00000 1.91354 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Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000089 0.000006 NO RMS Displacement 0.000019 0.000004 NO Predicted change in Energy=-4.414252D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992901 7.927686 6.677247 2 9 0 -2.007020 10.812347 2.835663 3 9 0 2.412017 9.469435 -0.000120 4 8 0 1.072986 8.393439 4.471210 5 7 0 1.117260 11.169708 5.084421 6 7 0 2.151773 10.906571 5.914728 7 7 0 2.699659 12.550861 4.462341 8 7 0 -0.511382 7.358188 6.486233 9 7 0 3.789792 4.281877 11.978599 10 6 0 3.071517 11.759347 5.503159 11 6 0 1.464076 12.145314 4.227258 12 6 0 -0.104879 10.396153 5.145310 13 6 0 -0.064481 9.169030 4.193433 14 6 0 -1.365195 8.319453 4.372168 15 6 0 -1.373761 7.104252 3.433541 16 6 0 -1.499381 7.859313 5.800365 17 6 0 -2.209264 7.235649 8.040538 18 6 0 -0.890946 7.007095 7.765331 19 6 0 2.997849 4.744233 11.268441 20 6 0 0.109684 6.428966 8.681398 21 6 0 -0.108404 6.398429 10.064222 22 6 0 0.832816 5.843584 10.916362 23 6 0 2.017511 5.316161 10.389626 24 6 0 2.251288 5.348926 9.010542 25 6 0 1.300606 5.902597 8.167344 26 6 0 0.062454 9.652387 2.751355 27 6 0 1.187974 9.325457 1.997130 28 6 0 1.313247 9.799675 0.701560 29 6 0 0.352926 10.600263 0.105801 30 6 0 -0.775608 10.932580 0.846863 31 6 0 -0.899271 10.457750 2.141296 32 1 0 4.042594 11.816682 5.974254 33 1 0 0.794608 12.524697 3.468766 34 1 0 0.904686 7.946542 5.320419 35 1 0 -2.219794 8.957046 4.135852 36 1 0 -2.757782 7.022026 8.945754 37 1 0 -1.011586 6.825540 10.485835 38 1 0 0.658223 5.825414 11.985915 39 1 0 3.170011 4.940442 8.605444 40 1 0 1.475431 5.924277 7.098192 41 1 0 1.961286 8.705436 2.430138 42 1 0 0.485425 10.953795 -0.909431 43 1 0 -1.558935 11.555855 0.432553 44 1 0 -0.946211 11.045178 4.900707 45 1 0 -0.210264 10.061454 6.177616 46 1 0 -0.494592 6.482329 3.614670 47 1 0 -2.270373 6.502901 3.599940 48 1 0 -1.365031 7.426665 2.389969 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.904181 0.000000 3 F 8.727964 5.419683 0.000000 4 O 4.649189 4.244122 4.789944 0.000000 5 N 5.471857 3.865973 5.515422 2.843529 0.000000 6 N 5.993568 5.175430 6.092496 3.092468 1.352356 7 N 7.660600 5.274594 5.430606 4.464337 2.190560 8 N 2.553184 5.243550 7.421348 2.764468 4.375527 9 N 9.348860 12.642917 13.126261 8.980360 10.105164 10 C 7.268925 5.814110 5.997059 4.048257 2.083779 11 C 6.607228 3.970119 5.092116 3.780083 1.344179 12 C 4.096441 3.020899 5.802501 2.419223 1.447660 13 C 4.035580 2.884006 4.879464 1.404469 2.488591 14 C 2.848911 2.997884 5.891239 2.441313 3.846276 15 C 3.717699 3.808995 5.631716 2.953867 5.045644 16 C 1.733262 4.215159 7.178938 2.944320 4.279965 17 C 1.718012 6.318575 9.539298 4.985353 5.939799 18 C 2.539611 6.326704 8.790615 4.078015 5.342987 19 C 8.191613 11.531802 12.233201 7.951361 9.114025 20 C 3.986078 7.607042 9.482296 4.744764 6.035568 21 C 4.704312 8.679832 10.820100 6.054546 7.004696 22 C 6.078625 9.902069 11.610782 6.935375 7.903167 23 C 6.760625 10.171886 11.196077 6.737166 7.951079 24 C 6.292518 9.279617 9.909412 5.591331 7.112098 25 C 4.975497 7.966985 8.981372 4.462904 6.105775 26 C 5.265207 2.373887 3.622780 2.358819 2.976252 27 C 6.429383 3.622426 2.346917 2.646309 3.596891 28 C 7.599742 4.074809 1.344883 4.030569 4.596180 29 C 7.843540 3.614758 2.351562 4.944224 5.069036 30 C 6.923811 2.342255 3.608203 4.795877 4.647158 31 C 5.599943 1.354619 4.065348 3.685061 3.638030 32 H 8.069490 6.888924 6.622801 4.774547 3.125373 33 H 6.765507 3.343962 4.897326 4.260244 2.133177 34 H 4.127047 4.781724 5.735799 0.974268 3.238778 35 H 2.848853 2.275501 6.230769 3.357458 4.114801 36 H 2.453900 7.229342 10.618158 6.047900 6.865065 37 H 4.432344 8.683930 11.343125 6.555872 7.251141 38 H 6.777330 10.756399 12.649890 7.952205 8.740870 39 H 7.114988 9.724777 9.754079 5.780363 7.444135 40 H 4.914959 7.361375 7.989453 3.627638 5.630107 41 H 6.571666 4.511206 2.587084 2.247753 3.718902 42 H 8.877712 4.500891 2.596523 5.987650 6.030928 43 H 7.363156 2.555098 4.506530 5.765296 5.380614 44 H 4.130833 2.333224 6.146444 3.360557 2.075373 45 H 3.541985 3.867922 6.737304 2.709396 2.045880 46 H 4.208323 4.652241 5.517054 2.615971 5.170082 47 H 3.467258 4.384609 6.609503 3.938438 5.954732 48 H 4.613214 3.474714 4.914420 3.348155 5.237577 6 7 8 9 10 6 N 0.000000 7 N 2.261260 0.000000 8 N 4.473259 6.432012 0.000000 9 N 9.129087 11.227584 7.624295 0.000000 10 C 1.320054 1.359439 5.759671 9.917652 0.000000 11 C 2.203398 1.321513 5.649954 11.283877 2.088243 12 C 2.438239 3.602034 3.345527 9.962262 3.475032 13 C 3.300559 4.376022 2.955639 9.967371 4.273126 14 C 4.630522 5.868218 2.474328 10.036619 5.726816 15 C 5.748331 6.878716 3.182312 10.375264 6.761192 16 C 4.757078 6.436837 1.302952 8.885042 6.015954 17 C 6.083863 8.071710 2.305143 7.760269 7.401944 18 C 5.280984 7.384818 1.379647 6.862052 6.588052 19 C 8.206857 10.361244 6.482050 1.159859 9.080514 20 C 5.645666 7.873120 2.463316 5.387460 6.876527 21 C 6.530700 8.781726 3.726329 4.831207 7.723641 22 C 7.238082 9.493528 4.871030 3.508702 8.325311 23 C 7.162082 9.377575 5.079532 2.595296 8.154945 24 C 6.362499 8.529657 4.247542 3.509267 7.353095 25 C 5.553244 7.738463 2.868480 4.832023 6.673494 26 C 3.993139 4.275918 4.420628 11.308292 4.589790 27 C 4.333175 4.331938 5.187485 11.482024 4.665168 28 C 5.394948 4.861547 6.538545 12.796523 5.476055 29 C 6.088785 5.318968 7.208883 13.881548 6.153510 30 C 5.852649 5.269535 6.681961 13.747374 6.096311 31 C 4.873304 4.766619 5.351282 12.526023 5.363155 32 H 2.099296 2.151366 6.393668 9.637912 1.080837 33 H 3.231557 2.148743 6.124013 12.220167 3.147829 34 H 3.266528 5.015773 1.926274 8.129266 4.389309 35 H 5.106432 6.101076 3.316521 10.930737 6.141693 36 H 6.955613 8.969542 3.347919 7.718634 8.262832 37 H 6.896135 9.101380 4.065800 5.634873 8.114261 38 H 8.056561 10.295789 5.827853 3.491316 9.113818 39 H 6.623554 8.677847 4.887658 3.492279 7.492086 40 H 5.165393 7.235887 2.525473 5.645540 6.256170 41 H 4.125973 4.411614 4.937719 10.681031 4.472409 42 H 7.024820 6.025727 8.283590 14.884041 6.961185 43 H 6.651704 5.946835 7.440754 14.657109 6.869756 44 H 3.262661 3.968830 4.036938 10.875133 4.124939 45 H 2.522410 4.196066 2.737438 9.113472 3.756038 46 H 5.645125 6.910055 3.002213 9.651593 6.643075 47 H 6.656270 7.875454 3.486582 10.576412 7.732287 48 H 6.074668 6.861036 4.184828 11.331537 6.938807 11 12 13 14 15 11 C 0.000000 12 C 2.522698 0.000000 13 C 3.346027 1.553555 0.000000 14 C 4.760565 2.549280 1.563836 0.000000 15 C 5.839144 3.921330 2.560265 1.535516 0.000000 16 C 5.443027 2.968045 2.521216 1.506480 2.487520 17 C 7.220757 4.774889 4.810226 3.917145 4.683989 18 C 6.668236 4.355241 4.256226 3.668889 4.359696 19 C 10.329894 8.891785 8.888893 8.909373 9.277194 20 C 7.372270 5.318696 5.261189 4.931397 5.495146 21 C 8.340834 6.338572 6.491865 6.137535 6.787138 22 C 9.211645 7.410141 7.553906 7.334007 7.902587 23 C 9.215117 7.603532 7.587627 7.528098 7.942614 24 C 8.348077 6.779826 6.569666 6.589195 6.879323 25 C 7.383936 5.594651 5.322125 5.229823 5.568223 26 C 3.218310 2.512411 1.526216 2.538095 3.003511 27 C 3.605731 3.567758 2.533152 3.629259 3.682324 28 C 4.237371 4.702529 3.806445 4.778962 4.684980 29 C 4.539630 5.064375 4.351022 5.133802 5.126147 30 C 4.232491 4.383410 3.849071 4.427621 4.658840 31 C 3.575544 3.107886 2.562995 3.125090 3.625050 32 H 3.131892 4.461679 5.200908 6.636374 7.615715 33 H 1.080477 2.854922 3.538881 4.812999 5.838175 34 H 4.374655 2.655274 1.924541 2.488092 3.075887 35 H 4.872813 2.750073 2.166478 1.092112 2.154497 36 H 8.144714 5.732887 5.869246 4.953817 5.683904 37 H 8.578967 6.487881 6.781096 6.303470 7.067086 38 H 10.039287 8.262436 8.510278 8.263389 8.882989 39 H 8.601680 7.243080 6.914386 7.064449 7.216406 40 H 6.851546 5.129210 4.619239 4.608387 4.789562 41 H 3.912751 3.807850 2.725411 3.871168 3.833164 42 H 5.363120 6.108954 5.433876 6.185454 6.094010 43 H 4.887315 5.066485 4.698356 5.102196 5.371870 44 H 2.733737 1.090368 2.190346 2.807931 4.226851 45 H 3.309046 1.090314 2.180517 2.761897 4.198657 46 H 6.023374 4.220515 2.781784 2.169511 1.092032 47 H 6.795326 4.715394 3.510903 2.171531 1.092349 48 H 5.800442 4.242375 2.824845 2.173979 1.092277 16 17 18 19 20 16 C 0.000000 17 C 2.431309 0.000000 18 C 2.226557 1.365993 0.000000 19 C 7.734898 6.613663 5.702197 0.000000 20 C 3.596572 2.537510 1.474677 4.227601 0.000000 21 C 4.716934 3.034773 2.503547 3.719585 1.400248 22 C 5.972916 4.411627 3.775462 2.453549 2.420879 23 C 6.316444 5.202718 4.266768 1.435437 2.792164 24 C 5.538483 4.939348 3.764799 2.453796 2.421010 25 C 4.155870 3.756633 2.486851 3.720113 1.399861 26 C 3.866640 6.243139 5.748608 10.259009 6.749673 27 C 4.882218 7.240946 6.555063 10.498593 7.364225 28 C 6.137890 8.534806 7.909098 11.834457 8.745745 29 C 6.585735 8.991412 8.551401 12.879954 9.539378 30 C 5.874181 8.214112 7.955371 12.694247 9.079990 31 C 4.527781 6.848290 6.598246 11.451489 7.747388 32 H 6.812084 8.021291 7.118981 8.896035 7.198881 33 H 5.697767 7.609098 7.193434 11.234982 8.049757 34 H 2.453059 4.195366 3.175602 7.072134 3.772432 35 H 2.120051 4.267305 4.329118 9.790067 5.699092 36 H 3.489712 1.079779 2.208778 6.611392 2.940062 37 H 4.822888 2.753561 2.729223 4.584744 2.161136 38 H 6.859521 5.077129 4.648616 2.675364 3.403675 39 H 6.179927 5.875687 4.633381 2.675760 3.403979 40 H 3.778653 4.023019 2.686505 4.593609 2.150934 41 H 4.904139 7.143553 6.283619 9.740698 6.905722 42 H 7.650924 10.059220 9.629244 13.898615 10.611280 43 H 6.517774 8.773172 8.654886 13.585984 9.854579 44 H 3.356355 5.095719 4.951286 9.788031 6.059533 45 H 2.579451 3.930859 3.509027 8.030026 4.423376 46 H 2.771813 4.805819 4.202435 8.590595 5.102913 47 H 2.697435 4.501063 4.416731 9.468526 5.611716 48 H 3.440355 5.716481 5.412514 10.249753 6.538522 21 22 23 24 25 21 C 0.000000 22 C 1.385601 0.000000 23 C 2.407634 1.399689 0.000000 24 C 2.789237 2.426706 1.399142 0.000000 25 C 2.414394 2.789159 2.407571 1.386121 0.000000 26 C 8.005964 9.042554 8.998238 7.904947 6.702752 27 C 8.679058 9.581350 9.337910 8.132120 7.056925 28 C 10.062256 10.964655 10.698435 9.472501 8.421717 29 C 10.818427 11.820512 11.681165 10.510695 9.378413 30 C 10.293852 11.396479 11.419720 10.343353 9.121450 31 C 8.937355 10.064414 10.147832 9.122096 7.867791 32 H 7.957140 8.390769 8.115001 7.366117 6.877829 33 H 9.046913 10.005270 10.067611 9.182858 8.135409 34 H 5.091823 5.978476 5.818431 4.709347 3.526960 35 H 6.793383 8.061476 8.385731 7.534700 6.162451 36 H 2.942627 4.261973 5.272397 5.281501 4.281303 37 H 1.084398 2.133403 3.385691 3.873399 3.401977 38 H 2.146851 1.083862 2.157578 3.408481 3.872996 39 H 3.873211 3.408591 2.157018 1.083981 2.147638 40 H 3.395686 3.872711 3.390751 2.142444 1.083569 41 H 8.239243 9.026608 8.651231 7.392697 6.419341 42 H 11.896430 12.887371 12.720019 11.529904 10.419548 43 H 11.021440 12.176238 12.282836 11.252807 9.998165 44 H 6.996862 8.149209 8.469563 7.717643 6.493476 45 H 5.341706 6.429164 6.724716 6.024336 4.851580 46 H 6.461648 7.448806 7.319196 6.159536 4.928049 47 H 6.817035 7.974617 8.117520 7.145046 5.828674 48 H 7.844141 8.946288 8.938139 7.824752 6.542666 26 27 28 29 30 26 C 0.000000 27 C 1.393748 0.000000 28 C 2.405792 1.385308 0.000000 29 C 2.825207 2.428901 1.384948 0.000000 30 C 2.443017 2.785968 2.380735 1.390395 0.000000 31 C 1.394882 2.378963 2.720503 2.394065 1.384310 32 H 5.559925 5.492956 6.270483 7.037902 7.091322 33 H 3.049736 3.543386 3.918183 3.899751 3.445982 34 H 3.196772 3.609142 4.993485 5.876982 5.634938 35 H 2.758439 4.040141 4.998676 5.055726 4.099495 36 H 7.296787 8.316138 9.604965 10.031203 9.209424 37 H 8.304625 9.118429 10.487248 11.129039 10.480136 38 H 10.013878 10.597488 11.981673 12.807400 12.337646 39 H 8.132017 8.174756 9.462088 10.593086 10.567366 40 H 5.898330 6.137710 7.480770 8.486364 8.320420 41 H 2.146034 1.081635 2.145996 3.402900 3.867496 42 H 3.908187 3.404873 2.147690 1.083161 2.162226 43 H 3.410123 3.868861 3.377271 2.162207 1.083386 44 H 2.752633 3.992862 4.928414 4.987668 4.058995 45 H 3.461355 4.469141 5.690062 6.121637 5.430968 46 H 3.332398 3.678429 4.770669 5.476114 5.248282 47 H 4.010167 4.742994 5.666715 5.989915 5.425478 48 H 2.668736 3.205864 3.956649 4.270892 3.875569 31 32 33 34 35 31 C 0.000000 32 H 6.400022 0.000000 33 H 2.983902 4.162712 0.000000 34 H 4.434778 5.025132 4.939660 0.000000 35 H 2.823853 7.125640 4.718025 3.490945 0.000000 36 H 7.845948 8.835363 8.537931 5.235595 5.212378 37 H 9.101477 8.414902 9.218567 5.622300 6.806274 38 H 10.990944 9.137249 10.837012 6.999197 8.928247 39 H 9.422577 7.413989 9.463030 4.995971 8.072197 40 H 7.124774 6.524875 7.563187 2.752413 5.623863 41 H 3.367020 5.154848 4.126335 3.169551 4.522632 42 H 3.386795 7.796355 4.661752 6.930396 6.063011 43 H 2.135602 7.883883 3.961869 6.556509 4.572195 44 H 2.821635 5.160997 2.696272 3.633665 2.562677 45 H 4.113838 4.605321 3.796736 2.539833 3.070298 46 H 4.258940 7.389791 6.180092 2.647919 3.061401 47 H 4.432651 8.586454 6.758206 3.889107 2.512486 48 H 3.076727 7.833374 5.640724 3.742917 2.474024 36 37 38 39 40 36 H 0.000000 37 H 2.336591 0.000000 38 H 4.726897 2.457387 0.000000 39 H 6.291863 4.957339 4.303469 0.000000 40 H 4.747487 4.298098 4.956555 2.472113 0.000000 41 H 8.219290 8.790121 10.065057 7.332844 5.455422 42 H 11.095128 12.212109 13.878765 11.571528 9.507796 43 H 9.719436 11.124026 13.085638 11.529214 9.238657 44 H 5.985812 7.000233 8.945407 8.242339 6.075928 45 H 4.836378 5.447385 7.241176 6.598892 4.561278 46 H 5.816679 6.899128 8.475745 6.380796 4.040710 47 H 5.393031 7.007438 8.908436 7.556066 5.157870 48 H 6.714299 8.125843 9.936788 8.085793 5.700242 41 42 43 44 45 41 H 0.000000 42 H 4.287891 0.000000 43 H 4.950474 2.518492 0.000000 44 H 4.475673 5.984617 4.538791 0.000000 45 H 4.538503 7.176803 6.087520 1.771956 0.000000 46 H 3.518047 6.435987 6.082710 4.762083 4.411311 47 H 4.911877 6.909364 6.005900 4.906901 4.853016 48 H 3.563882 5.172124 4.573760 4.424122 4.756246 46 47 48 46 H 0.000000 47 H 1.775962 0.000000 48 H 1.774635 1.771163 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2319122 0.0729730 0.0655468 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.4760036818 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4335474576 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-13308.chk" B after Tr= -0.000026 -0.000001 0.000003 Rot= 1.000000 0.000000 0.000000 0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 7.33D-15 for 3664. Iteration 1 A*A^-1 deviation from orthogonality is 2.68D-15 for 3647 3506. Iteration 1 A^-1*A deviation from unit magnitude is 7.11D-15 for 3664. Iteration 1 A^-1*A deviation from orthogonality is 2.45D-15 for 3660 3510. Error on total polarization charges = 0.01037 SCF Done: E(RwB97XD) = -1794.99735037 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 0.000000139 0.000001830 0.000001484 2 9 0.000000607 0.000001833 0.000000946 3 9 -0.000000780 -0.000000709 -0.000001152 4 8 0.000000558 -0.000000472 0.000000526 5 7 0.000001299 -0.000000306 -0.000000416 6 7 0.000002202 -0.000000615 0.000000322 7 7 0.000002565 -0.000001498 -0.000000613 8 7 -0.000000570 0.000000821 -0.000001177 9 7 -0.000000487 -0.000002824 -0.000002260 10 6 0.000001995 -0.000002338 -0.000000882 11 6 0.000000991 -0.000000565 0.000000572 12 6 0.000001828 -0.000000382 -0.000000194 13 6 -0.000001333 0.000001052 0.000000375 14 6 -0.000000627 0.000001462 0.000000713 15 6 -0.000002273 0.000000930 0.000000210 16 6 0.000000278 0.000001227 0.000000544 17 6 0.000000178 0.000001284 0.000000748 18 6 -0.000000428 0.000000409 0.000001467 19 6 0.000000837 -0.000003012 -0.000001083 20 6 -0.000000394 -0.000000396 -0.000000234 21 6 0.000000368 -0.000000283 -0.000000017 22 6 0.000000258 -0.000000897 -0.000000572 23 6 -0.000000398 -0.000001698 -0.000000888 24 6 -0.000000720 -0.000001728 -0.000001738 25 6 -0.000000138 -0.000001085 -0.000000940 26 6 -0.000000056 0.000001004 0.000000042 27 6 -0.000000655 -0.000000144 -0.000000419 28 6 -0.000002062 0.000000034 0.000000591 29 6 -0.000000787 0.000001113 0.000000150 30 6 -0.000000405 0.000001177 0.000000706 31 6 -0.000000262 0.000001213 0.000000842 32 1 0.000002202 -0.000002392 -0.000000965 33 1 0.000001782 0.000000280 0.000000455 34 1 -0.000000383 -0.000000688 -0.000000373 35 1 -0.000000305 0.000001733 0.000001335 36 1 0.000000474 0.000001487 0.000000892 37 1 0.000001082 0.000000225 0.000000393 38 1 0.000000870 -0.000000993 -0.000000427 39 1 -0.000000931 -0.000002322 -0.000001698 40 1 -0.000000947 -0.000000994 -0.000000847 41 1 -0.000001206 -0.000000502 -0.000000693 42 1 -0.000000980 0.000000798 0.000000317 43 1 -0.000000140 0.000001933 0.000001195 44 1 0.000001568 0.000000777 0.000000899 45 1 0.000000889 0.000000157 0.000000558 46 1 -0.000001860 0.000000804 0.000000051 47 1 -0.000001857 0.000001905 0.000000706 48 1 -0.000001984 0.000001356 0.000000549 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003012 RMS 0.000001143 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000001465 RMS 0.000000280 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 43 42 45 44 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 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= 1.09D-11 DEPred=-4.41D-11 R=-2.47D-01 Trust test=-2.47D-01 RLast= 9.79D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 0 0 ITU= -1 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 -1 -1 0 -1 -1 0 -1 -1 ITU= 0 0 -1 0 0 -1 0 -1 -1 0 0 -1 -1 -1 -1 0 0 -1 0 -1 ITU= 0 0 -1 0 -1 0 -1 0 -1 0 1 -1 0 0 0 0 0 -1 0 0 ITU= -1 -1 0 -1 -1 0 -1 -1 0 0 -1 0 -1 0 0 0 -1 0 0 0 Eigenvalues --- 0.00192 0.00303 0.00390 0.00566 0.00740 Eigenvalues --- 0.00763 0.01064 0.01071 0.01345 0.01498 Eigenvalues --- 0.01717 0.01842 0.01902 0.01932 0.01998 Eigenvalues --- 0.02083 0.02111 0.02143 0.02175 0.02198 Eigenvalues --- 0.02221 0.02242 0.02258 0.02300 0.02309 Eigenvalues --- 0.02380 0.02512 0.02571 0.02661 0.02775 Eigenvalues --- 0.02892 0.03427 0.03709 0.04375 0.04630 Eigenvalues --- 0.04997 0.05250 0.05350 0.05483 0.05581 Eigenvalues --- 0.05731 0.06099 0.06284 0.06666 0.07390 Eigenvalues --- 0.08302 0.08753 0.09214 0.09571 0.11921 Eigenvalues --- 0.12309 0.13764 0.14122 0.14814 0.15037 Eigenvalues --- 0.15327 0.15605 0.15728 0.15770 0.15835 Eigenvalues --- 0.15975 0.15993 0.16102 0.16583 0.18075 Eigenvalues --- 0.18490 0.19114 0.20382 0.21042 0.21251 Eigenvalues --- 0.21757 0.22053 0.22144 0.22586 0.22851 Eigenvalues --- 0.23000 0.23448 0.24262 0.24502 0.24826 Eigenvalues --- 0.25048 0.25807 0.25926 0.26825 0.28753 Eigenvalues --- 0.28796 0.29512 0.30102 0.30767 0.30887 Eigenvalues --- 0.31877 0.33325 0.34073 0.34310 0.34456 Eigenvalues --- 0.34556 0.34621 0.34755 0.35329 0.35511 Eigenvalues --- 0.35531 0.35567 0.35600 0.35685 0.35739 Eigenvalues --- 0.35907 0.36149 0.36573 0.37313 0.37866 Eigenvalues --- 0.38304 0.38561 0.39409 0.40868 0.41826 Eigenvalues --- 0.42968 0.43405 0.43862 0.44352 0.45002 Eigenvalues --- 0.45721 0.46265 0.46761 0.47352 0.47966 Eigenvalues --- 0.48053 0.48614 0.49425 0.50444 0.51183 Eigenvalues --- 0.52620 0.53141 0.53783 0.55071 0.59318 Eigenvalues --- 0.62089 0.65091 1.28830 En-DIIS/RFO-DIIS IScMMF= 0 using points: 118 117 116 115 114 RFO step: Lambda=-4.40819411D-11. DidBck=T Rises=F RFO-DIIS coefs: 0.08934 0.19847 0.16296 0.52933 0.01991 Iteration 1 RMS(Cart)= 0.00001609 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27539 0.00000 0.00000 0.00000 0.00000 3.27539 R2 3.24657 0.00000 0.00000 0.00000 0.00000 3.24657 R3 2.55986 0.00000 0.00000 0.00000 0.00000 2.55986 R4 2.54146 0.00000 0.00000 0.00000 0.00000 2.54146 R5 2.65406 0.00000 0.00000 0.00000 0.00000 2.65406 R6 1.84110 0.00000 0.00000 0.00000 0.00000 1.84110 R7 2.55558 0.00000 0.00000 0.00000 0.00000 2.55558 R8 2.54013 0.00000 0.00000 0.00000 0.00000 2.54013 R9 2.73568 0.00000 0.00000 0.00000 0.00000 2.73568 R10 2.49454 0.00000 0.00000 0.00000 0.00000 2.49454 R11 2.56897 0.00000 0.00000 0.00000 0.00000 2.56897 R12 2.49730 0.00000 0.00000 0.00000 0.00000 2.49730 R13 2.46222 0.00000 0.00000 0.00000 0.00000 2.46222 R14 2.60715 0.00000 0.00000 0.00000 0.00000 2.60716 R15 2.19182 0.00000 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Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000080 0.000006 NO RMS Displacement 0.000016 0.000004 NO Predicted change in Energy=-6.585365D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992906 7.927681 6.677243 2 9 0 -2.007024 10.812340 2.835653 3 9 0 2.412029 9.469446 -0.000113 4 8 0 1.072981 8.393434 4.471211 5 7 0 1.117255 11.169695 5.084437 6 7 0 2.151764 10.906546 5.914746 7 7 0 2.699667 12.550839 4.462369 8 7 0 -0.511387 7.358190 6.486228 9 7 0 3.789808 4.281895 11.978586 10 6 0 3.071516 11.759315 5.503182 11 6 0 1.464080 12.145305 4.227284 12 6 0 -0.104887 10.396144 5.145311 13 6 0 -0.064487 9.169025 4.193431 14 6 0 -1.365203 8.319450 4.372162 15 6 0 -1.373772 7.104249 3.433533 16 6 0 -1.499388 7.859310 5.800359 17 6 0 -2.209266 7.235651 8.040535 18 6 0 -0.890948 7.007101 7.765329 19 6 0 2.997862 4.744249 11.268430 20 6 0 0.109686 6.428977 8.681394 21 6 0 -0.108394 6.398449 10.064220 22 6 0 0.832829 5.843607 10.916358 23 6 0 2.017519 5.316176 10.389619 24 6 0 2.251289 5.348933 9.010532 25 6 0 1.300604 5.902603 8.167337 26 6 0 0.062454 9.652387 2.751353 27 6 0 1.187978 9.325460 1.997132 28 6 0 1.313253 9.799682 0.701563 29 6 0 0.352934 10.600268 0.105802 30 6 0 -0.775605 10.932579 0.846858 31 6 0 -0.899271 10.457747 2.141291 32 1 0 4.042592 11.816639 5.974281 33 1 0 0.794616 12.524702 3.468794 34 1 0 0.904675 7.946529 5.320415 35 1 0 -2.219801 8.957044 4.135849 36 1 0 -2.757784 7.022029 8.945751 37 1 0 -1.011571 6.825567 10.485836 38 1 0 0.658242 5.825446 11.985912 39 1 0 3.170008 4.940443 8.605432 40 1 0 1.475424 5.924278 7.098184 41 1 0 1.961290 8.705440 2.430141 42 1 0 0.485437 10.953802 -0.909430 43 1 0 -1.558933 11.555852 0.432547 44 1 0 -0.946212 11.045174 4.900701 45 1 0 -0.210288 10.061443 6.177615 46 1 0 -0.494595 6.482334 3.614652 47 1 0 -2.270377 6.502890 3.599943 48 1 0 -1.365057 7.426662 2.389961 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.904185 0.000000 3 F 8.727969 5.419683 0.000000 4 O 4.649188 4.244124 4.789946 0.000000 5 N 5.471847 3.865987 5.515427 2.843524 0.000000 6 N 5.993553 5.175443 6.092499 3.092458 1.352357 7 N 7.660590 5.274611 5.430604 4.464325 2.190560 8 N 2.553184 5.243547 7.421346 2.764461 4.375507 9 N 9.348862 12.642911 13.126240 8.980344 10.105128 10 C 7.268910 5.814125 5.997056 4.048241 2.083779 11 C 6.607221 3.970138 5.092123 3.780078 1.344178 12 C 4.096435 3.020905 5.802501 2.419221 1.447659 13 C 4.035579 2.884007 4.879466 1.404470 2.488591 14 C 2.848912 2.997882 5.891244 2.441316 3.846275 15 C 3.717700 3.808991 5.631729 2.953875 5.045647 16 C 1.733262 4.215159 7.178941 2.944318 4.279955 17 C 1.718012 6.318576 9.539300 4.985347 5.939778 18 C 2.539612 6.326703 8.790613 4.078008 5.342962 19 C 8.191614 11.531797 12.233182 7.951346 9.113989 20 C 3.986078 7.607038 9.482289 4.744753 6.035537 21 C 4.704315 8.679828 10.820090 6.054532 7.004658 22 C 6.078628 9.902064 11.610768 6.935360 7.903127 23 C 6.760626 10.171881 11.196062 6.737152 7.951045 24 C 6.292517 9.279611 9.909399 5.591318 7.112069 25 C 4.975496 7.966981 8.981362 4.462891 6.105747 26 C 5.265211 2.373886 3.622781 2.358821 2.976258 27 C 6.429387 3.622425 2.346918 2.646311 3.596895 28 C 7.599746 4.074808 1.344884 4.030571 4.596187 29 C 7.843546 3.614757 2.351563 4.944227 5.069048 30 C 6.923815 2.342254 3.608204 4.795879 4.647173 31 C 5.599947 1.354619 4.065349 3.685064 3.638043 32 H 8.069472 6.888937 6.622797 4.774530 3.125373 33 H 6.765506 3.343985 4.897340 4.260247 2.133177 34 H 4.127043 4.781727 5.735801 0.974268 3.238777 35 H 2.848853 2.275502 6.230778 3.357460 4.114801 36 H 2.453899 7.229343 10.618159 6.047895 6.865043 37 H 4.432350 8.683927 11.343115 6.555858 7.251100 38 H 6.777334 10.756394 12.649874 7.952189 8.740827 39 H 7.114986 9.724772 9.754066 5.780350 7.444110 40 H 4.914957 7.361370 7.989447 3.627627 5.630086 41 H 6.571670 4.511206 2.587084 2.247755 3.718902 42 H 8.877718 4.500890 2.596523 5.987653 6.030941 43 H 7.363161 2.555096 4.506531 5.765298 5.380631 44 H 4.130838 2.333229 6.146436 3.360555 2.075371 45 H 3.541967 3.867921 6.737309 2.709400 2.045882 46 H 4.208332 4.652229 5.517049 2.615969 5.170076 47 H 3.467255 4.384616 6.609522 3.938440 5.954733 48 H 4.613210 3.474706 4.914448 3.348176 5.237593 6 7 8 9 10 6 N 0.000000 7 N 2.261260 0.000000 8 N 4.473231 6.431988 0.000000 9 N 9.129038 11.227527 7.624294 0.000000 10 C 1.320054 1.359440 5.759641 9.917590 0.000000 11 C 2.203398 1.321514 5.649935 11.283834 2.088243 12 C 2.438240 3.602033 3.345514 9.962246 3.475031 13 C 3.300557 4.376018 2.955632 9.967360 4.273121 14 C 4.630517 5.868216 2.474327 10.036616 5.726810 15 C 5.748329 6.878717 3.182317 10.375267 6.761189 16 C 4.757062 6.436825 1.302951 8.885042 6.015938 17 C 6.083834 8.071686 2.305143 7.760271 7.401916 18 C 5.280949 7.384787 1.379648 6.862053 6.588016 19 C 8.206809 10.361189 6.482050 1.159858 9.080454 20 C 5.645623 7.873079 2.463316 5.387461 6.876480 21 C 6.530649 8.781676 3.726330 4.831209 7.723585 22 C 7.238029 9.493473 4.871030 3.508703 8.325250 23 C 7.162035 9.377524 5.079532 2.595296 8.154888 24 C 6.362457 8.529612 4.247541 3.509267 7.353045 25 C 5.553205 7.738424 2.868479 4.832023 6.673449 26 C 3.993142 4.275920 4.420624 11.308279 4.589789 27 C 4.333176 4.331935 5.187482 11.482007 4.665164 28 C 5.394953 4.861550 6.538542 12.796505 5.476057 29 C 6.088795 5.318981 7.208880 13.881532 6.153519 30 C 5.852662 5.269554 6.681957 13.747362 6.096326 31 C 4.873315 4.766633 5.351279 12.526012 5.363165 32 H 2.099296 2.151366 6.393636 9.637839 1.080837 33 H 3.231557 2.148742 6.124002 12.220131 3.147830 34 H 3.266521 5.015766 1.926264 8.129254 4.389298 35 H 5.106429 6.101077 3.316518 10.930734 6.141690 36 H 6.955583 8.969517 3.347919 7.718638 8.262802 37 H 6.896081 9.101328 4.065801 5.634875 8.114203 38 H 8.056504 10.295729 5.827853 3.491319 9.113752 39 H 6.623518 8.677806 4.887657 3.492278 7.492040 40 H 5.165361 7.235855 2.525473 5.645540 6.256133 41 H 4.125968 4.411603 4.937717 10.681013 4.472397 42 H 7.024831 6.025741 8.283588 14.884024 6.961196 43 H 6.651720 5.946859 7.440751 14.657097 6.869775 44 H 3.262662 3.968828 4.036932 10.875123 4.124939 45 H 2.522418 4.196070 2.737422 9.113463 3.756044 46 H 5.645113 6.910042 3.002225 9.651603 6.643058 47 H 6.656262 7.875455 3.486578 10.576404 7.732279 48 H 6.074680 6.861053 4.184835 11.331546 6.938819 11 12 13 14 15 11 C 0.000000 12 C 2.522696 0.000000 13 C 3.346028 1.553554 0.000000 14 C 4.760567 2.549277 1.563837 0.000000 15 C 5.839151 3.921330 2.560268 1.535517 0.000000 16 C 5.443019 2.968038 2.521213 1.506480 2.487522 17 C 7.220738 4.774877 4.810221 3.917145 4.683993 18 C 6.668212 4.355226 4.256220 3.668890 4.359703 19 C 10.329853 8.891769 8.888883 8.909372 9.277197 20 C 7.372238 5.318679 5.261180 4.931396 5.495151 21 C 8.340794 6.338552 6.491855 6.137535 6.787145 22 C 9.211601 7.410121 7.553896 7.334006 7.902593 23 C 9.215079 7.603515 7.587618 7.528097 7.942618 24 C 8.348044 6.779812 6.569657 6.589193 6.879325 25 C 7.383906 5.594637 5.322116 5.229821 5.568226 26 C 3.218317 2.512411 1.526217 2.538099 3.003518 27 C 3.605736 3.567757 2.533153 3.629264 3.682335 28 C 4.237381 4.702529 3.806446 4.778965 4.684989 29 C 4.539647 5.064378 4.351024 5.133805 5.126154 30 C 4.232513 4.383414 3.849072 4.427622 4.658841 31 C 3.575562 3.107890 2.562996 3.125091 3.625051 32 H 3.131892 4.461679 5.200902 6.636367 7.615709 33 H 1.080477 2.854921 3.538887 4.813007 5.838190 34 H 4.374653 2.655276 1.924543 2.488092 3.075887 35 H 4.872817 2.750070 2.166479 1.092112 2.154499 36 H 8.144694 5.732876 5.869242 4.953817 5.683907 37 H 8.578924 6.487858 6.781086 6.303471 7.067095 38 H 10.039239 8.262414 8.510266 8.263388 8.882996 39 H 8.601652 7.243069 6.914378 7.064446 7.216407 40 H 6.851524 5.129199 4.619232 4.608384 4.789563 41 H 3.912749 3.807849 2.725412 3.871174 3.833177 42 H 5.363137 6.108956 5.433878 6.185458 6.094017 43 H 4.887340 5.066490 4.698357 5.102196 5.371869 44 H 2.733731 1.090368 2.190344 2.807932 4.226852 45 H 3.309045 1.090315 2.180517 2.761888 4.198652 46 H 6.023369 4.220510 2.781778 2.169511 1.092032 47 H 6.795334 4.715394 3.510905 2.171532 1.092348 48 H 5.800462 4.242383 2.824857 2.173981 1.092277 16 17 18 19 20 16 C 0.000000 17 C 2.431310 0.000000 18 C 2.226558 1.365993 0.000000 19 C 7.734898 6.613665 5.702198 0.000000 20 C 3.596572 2.537511 1.474677 4.227602 0.000000 21 C 4.716936 3.034777 2.503547 3.719587 1.400249 22 C 5.972917 4.411631 3.775462 2.453550 2.420879 23 C 6.316444 5.202720 4.266768 1.435438 2.792165 24 C 5.538481 4.939347 3.764799 2.453796 2.421010 25 C 4.155868 3.756633 2.486852 3.720113 1.399861 26 C 3.866641 6.243138 5.748605 10.258998 6.749666 27 C 4.882219 7.240946 6.555060 10.498578 7.364217 28 C 6.137892 8.534806 7.909095 11.834440 8.745738 29 C 6.585737 8.991413 8.551400 12.879940 9.539373 30 C 5.874182 8.214113 7.955370 12.694236 9.079985 31 C 4.527781 6.848290 6.598244 11.451479 7.747383 32 H 6.812066 8.021258 7.118941 8.895964 7.198828 33 H 5.697766 7.609086 7.193417 11.234949 8.049733 34 H 2.453054 4.195359 3.175593 7.072122 3.772420 35 H 2.120050 4.267303 4.329116 9.790064 5.699089 36 H 3.489712 1.079779 2.208777 6.611397 2.940064 37 H 4.822891 2.753568 2.729224 4.584745 2.161136 38 H 6.859521 5.077133 4.648616 2.675367 3.403675 39 H 6.179925 5.875686 4.633381 2.675759 3.403980 40 H 3.778651 4.023018 2.686505 4.593608 2.150935 41 H 4.904140 7.143552 6.283617 9.740681 6.905714 42 H 7.650927 10.059222 9.629243 13.898601 10.611274 43 H 6.517774 8.773173 8.654885 13.585974 9.854574 44 H 3.356355 5.095717 4.951281 9.788021 6.059525 45 H 2.579436 3.930837 3.509008 8.030017 4.423359 46 H 2.771821 4.805833 4.202451 8.590606 5.102929 47 H 2.697430 4.501059 4.416728 9.468519 5.611712 48 H 3.440356 5.716482 5.412522 10.249762 6.538530 21 22 23 24 25 21 C 0.000000 22 C 1.385601 0.000000 23 C 2.407635 1.399689 0.000000 24 C 2.789237 2.426706 1.399143 0.000000 25 C 2.414395 2.789160 2.407571 1.386120 0.000000 26 C 8.005955 9.042543 8.998228 7.904938 6.702744 27 C 8.679048 9.581338 9.337897 8.132108 7.056916 28 C 10.062246 10.964642 10.698422 9.472489 8.421707 29 C 10.818419 11.820502 11.681154 10.510685 9.378405 30 C 10.293845 11.396470 11.419711 10.343344 9.121442 31 C 8.937348 10.064406 10.147824 9.122088 7.867784 32 H 7.957076 8.390699 8.114934 7.366059 6.877777 33 H 9.046880 10.005234 10.067579 9.182833 8.135387 34 H 5.091811 5.978463 5.818419 4.709335 3.526947 35 H 6.793381 8.061473 8.385728 7.534696 6.162448 36 H 2.942633 4.261980 5.272400 5.281501 4.281303 37 H 1.084398 2.133403 3.385691 3.873399 3.401978 38 H 2.146850 1.083862 2.157578 3.408482 3.872996 39 H 3.873211 3.408591 2.157019 1.083981 2.147638 40 H 3.395687 3.872711 3.390752 2.142444 1.083569 41 H 8.239232 9.026594 8.651217 7.392685 6.419332 42 H 11.896422 12.887360 12.720008 11.529893 10.419540 43 H 11.021433 12.176230 12.282827 11.252798 9.998158 44 H 6.996851 8.149198 8.469554 7.717635 6.493469 45 H 5.341685 6.429147 6.724705 6.024329 4.851571 46 H 6.461665 7.448822 7.319209 6.159545 4.928060 47 H 6.817034 7.974614 8.117514 7.145037 5.828665 48 H 7.844149 8.946296 8.938148 7.824761 6.542674 26 27 28 29 30 26 C 0.000000 27 C 1.393748 0.000000 28 C 2.405792 1.385308 0.000000 29 C 2.825208 2.428901 1.384949 0.000000 30 C 2.443018 2.785968 2.380735 1.390395 0.000000 31 C 1.394882 2.378962 2.720502 2.394065 1.384310 32 H 5.559924 5.492951 6.270483 7.037911 7.091336 33 H 3.049751 3.543399 3.918200 3.899776 3.446012 34 H 3.196774 3.609144 4.993486 5.876984 5.634940 35 H 2.758445 4.040148 4.998683 5.055733 4.099500 36 H 7.296787 8.316137 9.604964 10.031205 9.209425 37 H 8.304617 9.118419 10.487238 11.129032 10.480129 38 H 10.013867 10.597474 11.981658 12.807387 12.337636 39 H 8.132007 8.174744 9.462075 10.593075 10.567356 40 H 5.898323 6.137703 7.480762 8.486358 8.320414 41 H 2.146034 1.081634 2.145995 3.402901 3.867496 42 H 3.908187 3.404873 2.147690 1.083161 2.162227 43 H 3.410123 3.868862 3.377271 2.162207 1.083386 44 H 2.752627 3.992855 4.928407 4.987663 4.058993 45 H 3.461356 4.469145 5.690065 6.121639 5.430969 46 H 3.332390 3.678422 4.770660 5.476104 5.248269 47 H 4.010179 4.743008 5.666731 5.989932 5.425492 48 H 2.668753 3.205891 3.956672 4.270908 3.875574 31 32 33 34 35 31 C 0.000000 32 H 6.400032 0.000000 33 H 2.983927 4.162712 0.000000 34 H 4.434779 5.025118 4.939664 0.000000 35 H 2.823858 7.125636 4.718035 3.490944 0.000000 36 H 7.845949 8.835329 8.537917 5.235587 5.212377 37 H 9.101471 8.414837 9.218531 5.622288 6.806272 38 H 10.990934 9.137173 10.836971 6.999184 8.928244 39 H 9.422568 7.413935 9.463008 4.995960 8.072193 40 H 7.124767 6.524832 7.563172 2.752402 5.623859 41 H 3.367020 5.154833 4.126341 3.169552 4.522639 42 H 3.386795 7.796366 4.661777 6.930398 6.063018 43 H 2.135602 7.883902 3.961901 6.556511 4.572198 44 H 2.821634 5.160998 2.696264 3.633669 2.562677 45 H 4.113838 4.605328 3.796734 2.539842 3.070284 46 H 4.258928 7.389772 6.180094 2.647915 3.061401 47 H 4.432662 8.586442 6.758225 3.889097 2.512494 48 H 3.076731 7.833385 5.640752 3.742928 2.474022 36 37 38 39 40 36 H 0.000000 37 H 2.336604 0.000000 38 H 4.726904 2.457386 0.000000 39 H 6.291863 4.957340 4.303469 0.000000 40 H 4.747485 4.298099 4.956556 2.472113 0.000000 41 H 8.219289 8.790110 10.065042 7.332831 5.455415 42 H 11.095130 12.212102 13.878752 11.571517 9.507790 43 H 9.719437 11.124020 13.085629 11.529205 9.238651 44 H 5.985811 7.000221 8.945393 8.242333 6.075923 45 H 4.836357 5.447358 7.241156 6.598889 4.561273 46 H 5.816693 6.899148 8.475762 6.380801 4.040717 47 H 5.393027 7.007441 8.908435 7.556053 5.157859 48 H 6.714299 8.125851 9.936796 8.085801 5.700251 41 42 43 44 45 41 H 0.000000 42 H 4.287891 0.000000 43 H 4.950474 2.518493 0.000000 44 H 4.475666 5.984612 4.538790 0.000000 45 H 4.538508 7.176806 6.087521 1.771954 0.000000 46 H 3.518045 6.435977 6.082696 4.762079 4.411308 47 H 4.911890 6.909383 6.005912 4.906906 4.853005 48 H 3.563912 5.172139 4.573759 4.424125 4.756247 46 47 48 46 H 0.000000 47 H 1.775962 0.000000 48 H 1.774635 1.771162 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2319119 0.0729733 0.0655469 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.4768773365 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4344211222 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-13308.chk" B after Tr= 0.000021 0.000001 -0.000003 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 8.44D-15 for 3661. Iteration 1 A*A^-1 deviation from orthogonality is 2.73D-15 for 1331 711. Iteration 1 A^-1*A deviation from unit magnitude is 8.22D-15 for 3661. Iteration 1 A^-1*A deviation from orthogonality is 2.72D-15 for 2847 2398. Error on total polarization charges = 0.01037 SCF Done: E(RwB97XD) = -1794.99735037 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 0.000000066 0.000001915 0.000001233 2 9 0.000000371 0.000001880 0.000001307 3 9 -0.000001615 -0.000000554 -0.000000669 4 8 -0.000000415 -0.000000370 -0.000000400 5 7 0.000001543 -0.000000427 0.000000090 6 7 0.000001691 -0.000001226 -0.000000247 7 7 0.000002101 -0.000001232 -0.000000335 8 7 -0.000000410 0.000000333 0.000000088 9 7 -0.000000068 -0.000003184 -0.000001900 10 6 0.000001944 -0.000001718 -0.000000686 11 6 0.000001912 -0.000000660 -0.000000088 12 6 0.000001000 0.000000301 0.000000399 13 6 -0.000000149 0.000000520 0.000000230 14 6 -0.000000512 0.000001278 0.000000644 15 6 -0.000001678 0.000001403 0.000000547 16 6 -0.000000193 0.000001162 0.000000748 17 6 0.000000168 0.000001332 0.000000903 18 6 -0.000000032 0.000000326 0.000000135 19 6 -0.000000205 -0.000002344 -0.000001631 20 6 -0.000000015 -0.000000330 -0.000000224 21 6 0.000000521 -0.000000383 -0.000000095 22 6 0.000000368 -0.000001092 -0.000000554 23 6 0.000000080 -0.000001832 -0.000001232 24 6 -0.000000594 -0.000001646 -0.000001183 25 6 -0.000000595 -0.000001003 -0.000000740 26 6 -0.000000294 0.000000417 0.000000338 27 6 -0.000000870 -0.000000075 -0.000000229 28 6 -0.000001134 0.000000136 -0.000000244 29 6 -0.000000753 0.000000637 0.000000267 30 6 -0.000000246 0.000001389 0.000000736 31 6 -0.000000143 0.000001321 0.000000750 32 1 0.000002294 -0.000002402 -0.000000995 33 1 0.000001766 0.000000001 0.000000387 34 1 -0.000000406 -0.000000328 -0.000000257 35 1 -0.000000270 0.000001749 0.000001067 36 1 0.000000447 0.000001451 0.000001036 37 1 0.000000904 0.000000098 0.000000302 38 1 0.000000859 -0.000001172 -0.000000519 39 1 -0.000000997 -0.000002207 -0.000001639 40 1 -0.000000972 -0.000000937 -0.000000825 41 1 -0.000001086 -0.000000610 -0.000000587 42 1 -0.000001006 0.000000803 0.000000300 43 1 -0.000000095 0.000001913 0.000001203 44 1 0.000001361 0.000000905 0.000000878 45 1 0.000001314 0.000000255 0.000000400 46 1 -0.000002051 0.000000781 0.000000036 47 1 -0.000002024 0.000001918 0.000000739 48 1 -0.000001879 0.000001505 0.000000515 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003184 RMS 0.000001079 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000000373 RMS 0.000000071 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 43 42 45 44 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 DE= -6.55D-11 DEPred=-6.59D-11 R= 9.94D-01 Trust test= 9.94D-01 RLast= 7.23D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 0 ITU= 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 -1 -1 0 -1 -1 0 -1 ITU= -1 0 0 -1 0 0 -1 0 -1 -1 0 0 -1 -1 -1 -1 0 0 -1 0 ITU= -1 0 0 -1 0 -1 0 -1 0 -1 0 1 -1 0 0 0 0 0 -1 0 ITU= 0 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 0 -1 0 0 0 -1 0 0 Eigenvalues --- 0.00000 0.00001 0.00026 0.00128 0.00181 Eigenvalues --- 0.00372 0.00449 0.00827 0.00950 0.00996 Eigenvalues --- 0.01195 0.01375 0.01648 0.01874 0.01923 Eigenvalues --- 0.01977 0.02068 0.02108 0.02136 0.02140 Eigenvalues --- 0.02177 0.02204 0.02220 0.02237 0.02262 Eigenvalues --- 0.02303 0.02329 0.02369 0.02578 0.02624 Eigenvalues --- 0.02858 0.02981 0.03606 0.03881 0.04016 Eigenvalues --- 0.04334 0.04574 0.04815 0.05066 0.05385 Eigenvalues --- 0.05549 0.05792 0.06010 0.06510 0.06943 Eigenvalues --- 0.07278 0.07853 0.08549 0.09434 0.09898 Eigenvalues --- 0.11720 0.12717 0.13829 0.14565 0.14718 Eigenvalues --- 0.14920 0.15265 0.15453 0.15770 0.15851 Eigenvalues --- 0.15865 0.15965 0.15998 0.16211 0.16521 Eigenvalues --- 0.17347 0.18049 0.18684 0.20092 0.20490 Eigenvalues --- 0.21111 0.21606 0.21957 0.22312 0.22651 Eigenvalues --- 0.22809 0.22907 0.23233 0.23982 0.24034 Eigenvalues --- 0.24616 0.24731 0.25071 0.26175 0.26628 Eigenvalues --- 0.27633 0.28619 0.29597 0.30163 0.30787 Eigenvalues --- 0.31601 0.32273 0.32998 0.33397 0.34141 Eigenvalues --- 0.34478 0.34594 0.34698 0.35055 0.35177 Eigenvalues --- 0.35459 0.35498 0.35556 0.35616 0.35695 Eigenvalues --- 0.35782 0.35941 0.36126 0.36342 0.36569 Eigenvalues --- 0.37213 0.38510 0.39116 0.40333 0.41473 Eigenvalues --- 0.42426 0.43006 0.43515 0.43856 0.44331 Eigenvalues --- 0.44728 0.45852 0.46272 0.47074 0.47504 Eigenvalues --- 0.48326 0.48423 0.49009 0.51102 0.51738 Eigenvalues --- 0.52731 0.53284 0.55674 0.56050 0.59217 Eigenvalues --- 0.62011 0.62585 1.27694 Eigenvalue 1 is 2.75D-14 Eigenvector: D73 D15 D16 D74 D14 1 -0.28893 -0.26344 -0.25881 -0.25680 -0.24617 D75 D18 D67 D19 D76 1 -0.22558 -0.20899 -0.20631 -0.20436 -0.19345 Eigenvalue 2 is 1.18D-05 Eigenvector: D61 D60 D62 D55 D54 1 -0.24786 -0.23438 -0.21395 -0.20688 -0.19340 D65 D58 D56 D57 D14 1 -0.18553 -0.18228 -0.17297 -0.16880 0.15236 En-DIIS/RFO-DIIS IScMMF= 0 using points: 119 118 117 116 115 RFO step: Lambda=-3.18105637D-12. DidBck=F Rises=F RFO-DIIS coefs: 0.84563 0.17672 -0.30126 0.00185 0.27707 Iteration 1 RMS(Cart)= 0.00015891 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 3.27539 0.00000 0.00000 0.00002 0.00002 3.27541 R2 3.24657 0.00000 0.00000 -0.00002 -0.00002 3.24656 R3 2.55986 0.00000 0.00000 0.00001 0.00001 2.55987 R4 2.54146 0.00000 0.00000 0.00001 0.00000 2.54147 R5 2.65406 0.00000 0.00000 -0.00002 -0.00002 2.65404 R6 1.84110 0.00000 0.00000 0.00000 0.00000 1.84110 R7 2.55558 0.00000 0.00000 -0.00001 -0.00001 2.55558 R8 2.54013 0.00000 0.00000 0.00001 0.00001 2.54014 R9 2.73568 0.00000 0.00000 -0.00002 -0.00002 2.73566 R10 2.49454 0.00000 0.00000 -0.00002 -0.00001 2.49453 R11 2.56897 0.00000 0.00000 0.00001 0.00001 2.56898 R12 2.49730 0.00000 0.00000 0.00001 0.00001 2.49730 R13 2.46222 0.00000 0.00000 -0.00002 -0.00002 2.46220 R14 2.60716 0.00000 0.00000 0.00009 0.00009 2.60725 R15 2.19181 0.00000 0.00000 0.00000 0.00000 2.19182 R16 2.04249 0.00000 0.00000 0.00000 0.00000 2.04249 R17 2.04181 0.00000 0.00000 0.00000 0.00000 2.04180 R18 2.93579 0.00000 0.00000 0.00005 0.00005 2.93584 R19 2.06050 0.00000 0.00000 -0.00001 -0.00001 2.06049 R20 2.06040 0.00000 0.00000 0.00000 0.00000 2.06039 R21 2.95522 0.00000 0.00000 -0.00006 -0.00006 2.95516 R22 2.88413 0.00000 0.00000 -0.00001 -0.00001 2.88412 R23 2.90171 0.00000 0.00000 0.00001 0.00001 2.90171 R24 2.84683 0.00000 0.00000 0.00000 0.00000 2.84683 R25 2.06379 0.00000 0.00000 -0.00001 -0.00001 2.06378 R26 2.06364 0.00000 0.00000 -0.00002 -0.00002 2.06362 R27 2.06424 0.00000 0.00000 0.00000 0.00000 2.06423 R28 2.06410 0.00000 0.00000 0.00000 0.00000 2.06410 R29 2.58135 0.00000 0.00000 -0.00001 -0.00001 2.58134 R30 2.04049 0.00000 0.00000 0.00000 0.00000 2.04049 R31 2.78674 0.00000 0.00000 0.00001 0.00001 2.78675 R32 2.71258 0.00000 0.00000 0.00006 0.00006 2.71264 R33 2.64609 0.00000 0.00000 -0.00001 -0.00001 2.64608 R34 2.64535 0.00000 0.00000 0.00002 0.00002 2.64538 R35 2.61841 0.00000 0.00000 -0.00001 -0.00001 2.61840 R36 2.04922 0.00000 0.00000 0.00000 0.00000 2.04921 R37 2.64503 0.00000 0.00000 0.00002 0.00002 2.64505 R38 2.04820 0.00000 0.00000 0.00000 0.00000 2.04820 R39 2.64400 0.00000 0.00000 0.00004 0.00004 2.64404 R40 2.61939 0.00000 0.00000 0.00000 0.00000 2.61938 R41 2.04843 0.00000 0.00000 0.00001 0.00001 2.04843 R42 2.04765 0.00000 0.00000 0.00001 0.00001 2.04765 R43 2.63380 0.00000 0.00000 0.00000 0.00000 2.63380 R44 2.63594 0.00000 0.00000 -0.00002 -0.00002 2.63593 R45 2.61785 0.00000 0.00000 -0.00001 -0.00001 2.61785 R46 2.04399 0.00000 0.00000 0.00001 0.00001 2.04400 R47 2.61717 0.00000 0.00000 0.00000 0.00000 2.61717 R48 2.62746 0.00000 0.00000 0.00000 0.00000 2.62746 R49 2.04688 0.00000 0.00000 0.00000 0.00000 2.04688 R50 2.61597 0.00000 0.00000 0.00003 0.00003 2.61599 R51 2.04730 0.00000 0.00000 0.00000 0.00000 2.04731 A1 1.56332 0.00000 0.00000 0.00002 0.00002 1.56335 A2 1.86063 0.00000 0.00000 -0.00002 -0.00002 1.86061 A3 1.91280 0.00000 0.00000 0.00003 0.00003 1.91282 A4 2.11298 0.00000 0.00000 -0.00002 -0.00002 2.11296 A5 2.25553 0.00000 0.00000 -0.00001 -0.00001 2.25553 A6 1.78838 0.00000 0.00000 -0.00001 -0.00001 1.78836 A7 1.78572 0.00000 0.00000 0.00000 0.00000 1.78572 A8 1.95767 0.00000 0.00000 0.00001 0.00001 1.95768 A9 2.00893 0.00000 0.00000 0.00001 0.00001 2.00895 A10 2.12277 0.00000 0.00000 -0.00002 -0.00002 2.12274 A11 2.15146 0.00000 0.00000 0.00001 0.00001 2.15147 A12 1.92894 0.00000 0.00000 -0.00003 -0.00003 1.92891 A13 2.14437 0.00000 0.00000 0.00000 0.00000 2.14437 A14 2.20985 0.00000 0.00000 0.00003 0.00003 2.20988 A15 1.95449 0.00000 0.00000 0.00004 0.00004 1.95453 A16 1.90065 0.00000 0.00000 0.00000 0.00000 1.90064 A17 1.86028 0.00000 0.00000 -0.00002 -0.00002 1.86026 A18 1.93133 0.00000 0.00000 -0.00002 -0.00002 1.93132 A19 1.91787 0.00000 0.00000 0.00002 0.00002 1.91790 A20 1.89709 0.00000 0.00000 -0.00003 -0.00003 1.89706 A21 1.91354 0.00000 0.00000 0.00003 0.00003 1.91357 A22 1.92945 0.00000 0.00000 0.00001 0.00001 1.92946 A23 1.86964 0.00000 0.00000 -0.00003 -0.00003 1.86961 A24 1.91501 0.00000 0.00000 -0.00001 -0.00001 1.91500 A25 1.90809 0.00000 0.00000 -0.00003 -0.00003 1.90807 A26 1.92754 0.00000 0.00000 0.00003 0.00003 1.92757 A27 1.94412 0.00000 0.00000 0.00004 0.00004 1.94416 A28 1.92663 0.00000 0.00000 0.00001 0.00001 1.92664 A29 1.88490 0.00000 0.00000 0.00001 0.00001 1.88491 A30 1.91484 0.00000 0.00000 -0.00002 -0.00002 1.91481 A31 1.90223 0.00000 0.00000 -0.00001 -0.00001 1.90222 A32 1.88995 0.00000 0.00000 -0.00003 -0.00003 1.88992 A33 1.92285 0.00000 0.00000 0.00002 0.00002 1.92287 A34 1.92531 0.00000 0.00000 -0.00001 -0.00001 1.92530 A35 1.92877 0.00000 0.00000 -0.00002 -0.00002 1.92875 A36 1.89867 0.00000 0.00000 0.00001 0.00001 1.89867 A37 1.89667 0.00000 0.00000 0.00001 0.00001 1.89669 A38 1.89083 0.00000 0.00000 0.00000 -0.00001 1.89082 A39 1.98477 0.00000 0.00000 -0.00002 -0.00002 1.98476 A40 2.14638 0.00000 0.00000 -0.00002 -0.00002 2.14637 A41 2.15193 0.00000 0.00000 0.00003 0.00003 2.15197 A42 1.92595 0.00000 0.00000 0.00000 0.00000 1.92595 A43 2.10973 0.00000 0.00000 0.00003 0.00003 2.10976 A44 2.24729 0.00000 0.00000 -0.00003 -0.00003 2.24726 A45 1.99295 0.00000 0.00000 -0.00002 -0.00002 1.99293 A46 2.08175 0.00000 0.00000 0.00003 0.00003 2.08179 A47 2.20844 0.00000 0.00000 -0.00001 -0.00002 2.20842 A48 2.11336 0.00000 0.00000 -0.00003 -0.00003 2.11334 A49 2.09043 0.00000 0.00000 0.00001 0.00001 2.09044 A50 2.07939 0.00000 0.00000 0.00001 0.00001 2.07941 A51 2.10631 0.00000 0.00000 0.00000 0.00000 2.10631 A52 2.10029 0.00000 0.00000 -0.00001 -0.00001 2.10028 A53 2.07645 0.00000 0.00000 0.00001 0.00001 2.07646 A54 2.08794 0.00000 0.00000 -0.00001 -0.00001 2.08793 A55 2.09921 0.00000 0.00000 0.00001 0.00001 2.09922 A56 2.09599 0.00000 0.00000 0.00000 0.00000 2.09599 A57 2.09185 0.00000 0.00000 -0.00002 -0.00002 2.09182 A58 2.09286 0.00000 0.00000 0.00002 0.00002 2.09287 A59 2.09847 0.00000 0.00000 0.00001 0.00001 2.09848 A60 2.08788 0.00000 0.00000 -0.00001 -0.00001 2.08787 A61 2.09572 0.00000 0.00000 0.00000 0.00000 2.09571 A62 2.09958 0.00000 0.00000 0.00002 0.00002 2.09960 A63 2.10633 0.00000 0.00000 0.00000 0.00000 2.10633 A64 2.08526 0.00000 0.00000 0.00000 0.00000 2.08526 A65 2.09157 0.00000 0.00000 0.00000 0.00000 2.09158 A66 2.09924 0.00000 0.00000 0.00000 0.00000 2.09924 A67 2.13976 0.00000 0.00000 0.00000 0.00000 2.13975 A68 2.04377 0.00000 0.00000 0.00000 0.00000 2.04377 A69 2.09304 0.00000 0.00000 0.00001 0.00001 2.09304 A70 2.08884 0.00000 0.00000 0.00000 0.00000 2.08884 A71 2.10130 0.00000 0.00000 -0.00001 -0.00001 2.10130 A72 2.06891 0.00000 0.00000 0.00000 0.00000 2.06890 A73 2.07603 0.00000 0.00000 0.00001 0.00001 2.07604 A74 2.13824 0.00000 0.00000 0.00000 0.00000 2.13824 A75 2.06201 0.00000 0.00000 0.00000 0.00000 2.06201 A76 2.10255 0.00000 0.00000 0.00000 0.00000 2.10254 A77 2.11863 0.00000 0.00000 0.00000 0.00000 2.11863 A78 2.08163 0.00000 0.00000 -0.00001 -0.00001 2.08162 A79 2.11828 0.00000 0.00000 0.00002 0.00002 2.11830 A80 2.08327 0.00000 0.00000 -0.00001 -0.00001 2.08326 A81 2.08377 0.00000 0.00000 0.00000 0.00000 2.08377 A82 2.05169 0.00000 0.00000 -0.00001 -0.00001 2.05169 A83 2.14768 0.00000 0.00000 0.00000 0.00000 2.14768 A84 3.14150 0.00000 0.00000 -0.00001 0.00000 3.14149 A85 3.14189 0.00000 0.00000 0.00010 0.00010 3.14199 D1 0.00025 0.00000 0.00000 -0.00002 -0.00002 0.00024 D2 3.12762 0.00000 0.00000 -0.00009 -0.00009 3.12753 D3 0.00807 0.00000 0.00000 0.00004 0.00004 0.00811 D4 -3.11309 0.00000 0.00000 -0.00008 -0.00008 -3.11317 D5 1.26435 0.00000 0.00000 0.00006 0.00006 1.26441 D6 -0.84910 0.00000 -0.00001 0.00006 0.00005 -0.84905 D7 -2.95012 0.00000 0.00000 0.00003 0.00003 -2.95010 D8 0.00508 0.00000 0.00000 -0.00005 -0.00005 0.00503 D9 3.08666 0.00000 0.00000 0.00003 0.00003 3.08669 D10 -0.00609 0.00000 0.00000 0.00005 0.00005 -0.00604 D11 -3.14016 0.00000 0.00000 0.00004 0.00004 -3.14012 D12 -3.08131 0.00000 -0.00001 -0.00003 -0.00003 -3.08134 D13 0.06781 0.00000 -0.00001 -0.00004 -0.00005 0.06776 D14 -1.58267 0.00000 0.00000 -0.00015 -0.00015 -1.58282 D15 2.55889 0.00000 0.00000 -0.00015 -0.00015 2.55874 D16 0.51519 0.00000 0.00000 -0.00011 -0.00011 0.51508 D17 1.48592 0.00000 0.00000 -0.00006 -0.00006 1.48586 D18 -0.65571 0.00000 0.00000 -0.00006 -0.00006 -0.65576 D19 -2.69941 0.00000 0.00000 -0.00002 -0.00002 -2.69943 D20 -0.00262 0.00000 0.00000 0.00003 0.00003 -0.00259 D21 3.13199 0.00000 0.00000 0.00000 0.00000 3.13199 D22 -0.00086 0.00000 0.00000 0.00001 0.00000 -0.00085 D23 -3.13534 0.00000 0.00000 0.00003 0.00003 -3.13531 D24 0.00412 0.00000 0.00000 -0.00003 -0.00003 0.00409 D25 3.13784 0.00000 0.00000 -0.00002 -0.00002 3.13782 D26 -0.00852 0.00000 0.00000 -0.00001 -0.00001 -0.00853 D27 -3.13584 0.00000 0.00000 0.00006 0.00007 -3.13577 D28 0.01515 0.00000 0.00000 0.00004 0.00004 0.01519 D29 -3.13630 0.00000 0.00000 0.00011 0.00011 -3.13620 D30 0.95264 0.00000 0.00000 -0.00011 -0.00011 0.95254 D31 3.07478 0.00000 0.00000 -0.00009 -0.00009 3.07469 D32 -1.09210 0.00000 0.00000 -0.00008 -0.00007 -1.09217 D33 3.07675 0.00000 0.00000 -0.00010 -0.00009 3.07665 D34 -1.08430 0.00000 0.00000 -0.00008 -0.00007 -1.08438 D35 1.03201 0.00000 0.00000 -0.00006 -0.00006 1.03194 D36 -1.11129 0.00000 0.00000 -0.00013 -0.00013 -1.11141 D37 1.01085 0.00000 0.00000 -0.00011 -0.00010 1.01075 D38 3.12716 0.00000 0.00000 -0.00010 -0.00009 3.12707 D39 -1.04230 0.00000 0.00000 0.00002 0.00002 -1.04228 D40 1.08949 0.00000 0.00000 0.00002 0.00003 1.08952 D41 -3.13057 0.00000 0.00000 0.00000 0.00000 -3.13056 D42 3.12832 0.00000 0.00000 -0.00002 -0.00002 3.12830 D43 -1.02308 0.00000 0.00000 -0.00001 -0.00001 -1.02309 D44 1.04005 0.00000 0.00000 -0.00004 -0.00003 1.04001 D45 1.02375 0.00000 0.00000 0.00001 0.00001 1.02376 D46 -3.12764 0.00000 0.00000 0.00001 0.00001 -3.12763 D47 -1.06452 0.00000 0.00000 -0.00001 -0.00001 -1.06453 D48 -0.02880 0.00000 0.00000 -0.00009 -0.00009 -0.02889 D49 -3.13850 0.00000 0.00000 -0.00005 -0.00005 -3.13855 D50 2.04344 0.00000 0.00000 -0.00008 -0.00008 2.04336 D51 -1.06626 0.00000 0.00000 -0.00004 -0.00004 -1.06630 D52 -2.13105 0.00000 0.00000 -0.00010 -0.00010 -2.13115 D53 1.04244 0.00000 0.00000 -0.00006 -0.00005 1.04238 D54 1.00704 0.00000 0.00000 0.00014 0.00014 1.00718 D55 3.10351 0.00000 0.00000 0.00015 0.00015 3.10366 D56 -1.08917 0.00000 0.00000 0.00012 0.00012 -1.08904 D57 -1.13155 0.00000 0.00000 0.00011 0.00012 -1.13143 D58 0.96492 0.00000 0.00000 0.00013 0.00013 0.96505 D59 3.05543 0.00000 0.00000 0.00010 0.00010 3.05553 D60 3.08500 0.00000 0.00000 0.00017 0.00017 3.08517 D61 -1.10171 0.00000 0.00000 0.00018 0.00018 -1.10153 D62 0.98880 0.00000 0.00000 0.00015 0.00015 0.98895 D63 2.36968 0.00000 0.00000 0.00011 0.00011 2.36979 D64 -0.78750 0.00000 0.00000 0.00002 0.00002 -0.78747 D65 -1.76457 0.00000 0.00000 0.00015 0.00014 -1.76442 D66 1.36144 0.00000 0.00000 0.00006 0.00006 1.36150 D67 0.30965 0.00000 0.00000 0.00010 0.00010 0.30976 D68 -2.84752 0.00000 0.00000 0.00002 0.00002 -2.84750 D69 -0.01466 0.00000 0.00000 -0.00005 -0.00005 -0.01471 D70 3.13764 0.00000 0.00000 -0.00013 -0.00013 3.13751 D71 3.10444 0.00000 0.00000 0.00008 0.00008 3.10452 D72 -0.02644 0.00000 0.00000 0.00000 0.00001 -0.02644 D73 2.83197 0.00000 0.00000 -0.00011 -0.00011 2.83187 D74 -0.30741 0.00000 0.00000 -0.00009 -0.00009 -0.30750 D75 -0.32081 0.00000 0.00000 -0.00003 -0.00003 -0.32084 D76 2.82299 0.00000 0.00000 -0.00001 -0.00001 2.82298 D77 3.13259 0.00000 0.00000 -0.00004 -0.00004 3.13254 D78 -0.02755 0.00000 0.00000 0.00001 0.00001 -0.02754 D79 -0.01121 0.00000 0.00000 -0.00006 -0.00006 -0.01127 D80 3.11185 0.00000 0.00000 -0.00001 -0.00001 3.11184 D81 -3.13623 0.00000 0.00000 -0.00002 -0.00001 -3.13624 D82 -0.00114 0.00000 0.00000 0.00006 0.00006 -0.00109 D83 0.00754 0.00000 0.00000 0.00000 0.00000 0.00754 D84 -3.14057 0.00000 0.00000 0.00007 0.00007 -3.14049 D85 0.00728 0.00000 0.00000 0.00007 0.00007 0.00735 D86 3.13921 0.00000 0.00000 0.00007 0.00007 3.13928 D87 -3.11603 0.00000 0.00000 0.00002 0.00002 -3.11601 D88 0.01590 0.00000 0.00000 0.00002 0.00002 0.01592 D89 3.13798 0.00000 0.00000 -0.00001 -0.00001 3.13796 D90 0.00040 0.00000 0.00000 -0.00002 -0.00002 0.00038 D91 0.00603 0.00000 0.00000 -0.00002 -0.00002 0.00601 D92 -3.13155 0.00000 0.00000 -0.00002 -0.00002 -3.13157 D93 -3.14159 0.00000 0.00000 -0.00004 -0.00004 3.14156 D94 0.00317 0.00000 0.00000 -0.00005 -0.00004 0.00313 D95 -0.00401 0.00000 0.00000 -0.00003 -0.00003 -0.00405 D96 3.14074 0.00000 0.00000 -0.00004 -0.00004 3.14071 D97 -0.00001 0.00000 0.00000 0.00004 0.00004 0.00003 D98 -3.13507 0.00000 0.00000 -0.00003 -0.00003 -3.13510 D99 3.13841 0.00000 0.00000 0.00005 0.00005 3.13845 D100 0.00335 0.00000 0.00000 -0.00002 -0.00002 0.00332 D101 -3.10965 0.00000 0.00000 0.00005 0.00005 -3.10960 D102 0.02720 0.00000 0.00000 0.00001 0.00001 0.02721 D103 0.00176 0.00000 0.00000 0.00001 0.00001 0.00177 D104 3.13861 0.00000 0.00000 -0.00003 -0.00003 3.13858 D105 -0.02215 0.00000 0.00000 -0.00001 -0.00001 -0.02216 D106 3.10872 0.00000 0.00000 0.00001 0.00001 3.10872 D107 -3.13280 0.00000 0.00000 0.00003 0.00003 -3.13277 D108 -0.00194 0.00000 0.00000 0.00005 0.00005 -0.00189 D109 3.13917 0.00000 0.00000 -0.00008 -0.00008 3.13909 D110 -0.00043 0.00000 0.00000 -0.00007 -0.00007 -0.00050 D111 0.00235 0.00000 0.00000 -0.00004 -0.00004 0.00232 D112 -3.13725 0.00000 0.00000 -0.00002 -0.00002 -3.13727 D113 -3.14042 0.00000 0.00000 0.00007 0.00007 -3.14035 D114 0.00062 0.00000 0.00000 0.00004 0.00004 0.00066 D115 -0.00083 0.00000 0.00000 0.00006 0.00006 -0.00077 D116 3.14022 0.00000 0.00000 0.00003 0.00003 3.14025 D117 0.00069 0.00000 0.00000 0.00000 0.00000 0.00069 D118 3.14116 0.00000 0.00000 -0.00001 -0.00001 3.14115 D119 -3.14035 0.00000 0.00000 0.00003 0.00003 -3.14032 D120 0.00012 0.00000 0.00000 0.00002 0.00002 0.00014 D121 3.13176 0.00000 0.00000 -0.00003 -0.00003 3.13173 D122 0.00071 0.00000 0.00000 -0.00005 -0.00005 0.00066 D123 -0.00873 0.00000 0.00000 -0.00002 -0.00002 -0.00875 D124 -3.13978 0.00000 0.00000 -0.00004 -0.00004 -3.13982 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000629 0.000006 NO RMS Displacement 0.000159 0.000004 NO Predicted change in Energy=-7.630943D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992844 7.927593 6.677225 2 9 0 -2.007089 10.812306 2.835668 3 9 0 2.412015 9.469751 -0.000187 4 8 0 1.072963 8.393347 4.470985 5 7 0 1.117361 11.169598 5.084428 6 7 0 2.151746 10.906472 5.914892 7 7 0 2.699866 12.550669 4.462477 8 7 0 -0.511332 7.358160 6.486163 9 7 0 3.789720 4.282009 11.978901 10 6 0 3.071565 11.759182 5.503381 11 6 0 1.464284 12.145178 4.227270 12 6 0 -0.104811 10.396111 5.145234 13 6 0 -0.064493 9.168978 4.193325 14 6 0 -1.365201 8.319467 4.372128 15 6 0 -1.373932 7.104264 3.433498 16 6 0 -1.499322 7.859307 5.800323 17 6 0 -2.209229 7.235461 8.040471 18 6 0 -0.890901 7.006979 7.765287 19 6 0 2.997855 4.744399 11.268674 20 6 0 0.109744 6.428930 8.681400 21 6 0 -0.108388 6.398483 10.064214 22 6 0 0.832791 5.843680 10.916421 23 6 0 2.017539 5.316278 10.389752 24 6 0 2.251394 5.349004 9.010657 25 6 0 1.300712 5.902580 8.167400 26 6 0 0.062400 9.652385 2.751266 27 6 0 1.187922 9.325536 1.997013 28 6 0 1.313187 9.799847 0.701479 29 6 0 0.352815 10.600393 0.105751 30 6 0 -0.775730 10.932629 0.846829 31 6 0 -0.899343 10.457753 2.141266 32 1 0 4.042577 11.816499 5.974614 33 1 0 0.794899 12.524558 3.468703 34 1 0 0.904674 7.946392 5.320167 35 1 0 -2.219795 8.957091 4.135905 36 1 0 -2.757719 7.021824 8.945700 37 1 0 -1.011602 6.825593 10.485757 38 1 0 0.658140 5.825520 11.985964 39 1 0 3.170173 4.940568 8.605628 40 1 0 1.475592 5.924260 7.098254 41 1 0 1.961270 8.705532 2.429988 42 1 0 0.485298 10.953980 -0.909466 43 1 0 -1.559103 11.555877 0.432564 44 1 0 -0.946092 11.045189 4.900611 45 1 0 -0.210273 10.061431 6.177537 46 1 0 -0.494867 6.482209 3.614620 47 1 0 -2.270639 6.503057 3.599891 48 1 0 -1.365162 7.426696 2.389932 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.904166 0.000000 3 F 8.728035 5.419687 0.000000 4 O 4.649216 4.244095 4.789894 0.000000 5 N 5.471873 3.866105 5.515334 2.843563 0.000000 6 N 5.993470 5.175557 6.092624 3.092643 1.352353 7 N 7.660606 5.274830 5.430495 4.464326 2.190548 8 N 2.553167 5.243522 7.421422 2.764515 4.375450 9 N 9.348862 12.643041 13.126663 8.980683 10.105155 10 C 7.268841 5.814293 5.997146 4.048345 2.083757 11 C 6.607291 3.970332 5.091905 3.780049 1.344184 12 C 4.096500 3.020923 5.802406 2.419262 1.447648 13 C 4.035597 2.883997 4.879457 1.404459 2.488639 14 C 2.848906 2.997828 5.891320 2.441285 3.846262 15 C 3.717596 3.808918 5.631972 2.953880 5.045696 16 C 1.733271 4.215117 7.178998 2.944315 4.279903 17 C 1.718004 6.318595 9.539399 4.985450 5.939851 18 C 2.539601 6.326731 8.790738 4.078137 5.342988 19 C 8.191618 11.531892 12.233535 7.951642 9.113964 20 C 3.986070 7.607071 9.482457 4.744925 6.035514 21 C 4.704249 8.679791 10.820226 6.054692 7.004590 22 C 6.078565 9.902056 11.610971 6.935569 7.903071 23 C 6.760603 10.171929 11.196329 6.737387 7.950984 24 C 6.292540 9.279700 9.909675 5.591542 7.112005 25 C 4.975532 7.967077 8.981603 4.463102 6.105720 26 C 5.265224 2.373883 3.622780 2.358781 2.976327 27 C 6.429420 3.622420 2.346914 2.646268 3.596898 28 C 7.599789 4.074809 1.344887 4.030525 4.596173 29 C 7.843568 3.614761 2.351569 4.944181 5.069097 30 C 6.923825 2.342265 3.608208 4.795844 4.647277 31 C 5.599945 1.354622 4.065349 3.685018 3.638134 32 H 8.069350 6.889111 6.623006 4.774671 3.125348 33 H 6.765626 3.344201 4.896948 4.260140 2.133181 34 H 4.127058 4.781690 5.735753 0.974269 3.238806 35 H 2.848820 2.275452 6.230870 3.357431 4.114790 36 H 2.453911 7.229363 10.618257 6.047998 6.865108 37 H 4.432227 8.683820 11.343181 6.555970 7.251016 38 H 6.777249 10.756365 12.650072 7.952404 8.740781 39 H 7.115043 9.724905 9.754402 5.780592 7.444038 40 H 4.915030 7.361500 7.989697 3.627815 5.630044 41 H 6.571717 4.511202 2.587074 2.247714 3.718851 42 H 8.877746 4.500899 2.596529 5.987607 6.030983 43 H 7.363142 2.555093 4.506548 5.765259 5.380754 44 H 4.130975 2.333225 6.146276 3.360569 2.075357 45 H 3.541985 3.867874 6.737266 2.709524 2.045858 46 H 4.208156 4.652238 5.517445 2.616085 5.170226 47 H 3.467113 4.384418 6.609771 3.938486 5.954746 48 H 4.613148 3.474637 4.914652 3.348082 5.237609 6 7 8 9 10 6 N 0.000000 7 N 2.261267 0.000000 8 N 4.473125 6.431892 0.000000 9 N 9.129002 11.227428 7.624430 0.000000 10 C 1.320046 1.359447 5.759514 9.917470 0.000000 11 C 2.203421 1.321517 5.649885 11.283832 2.088254 12 C 2.438215 3.602012 3.345519 9.962360 3.474996 13 C 3.300665 4.376066 2.955644 9.967578 4.273203 14 C 4.630511 5.868219 2.474338 10.036796 5.726803 15 C 5.748435 6.878804 3.182343 10.375565 6.761296 16 C 4.756957 6.436761 1.302939 8.885148 6.015830 17 C 6.083791 8.071721 2.305165 7.760252 7.401869 18 C 5.280881 7.384758 1.379695 6.862086 6.587927 19 C 8.206707 10.361031 6.482172 1.159861 9.080265 20 C 5.645504 7.872974 2.463385 5.387487 6.876319 21 C 6.530471 8.781523 3.726365 4.831225 7.723367 22 C 7.237872 9.493316 4.871088 3.508719 8.325038 23 C 7.161889 9.377343 5.079614 2.595329 8.154667 24 C 6.362322 8.529422 4.247638 3.509330 7.352825 25 C 5.553107 7.738293 2.868584 4.832075 6.673283 26 C 3.993323 4.276040 4.420644 11.308542 4.589968 27 C 4.333370 4.331970 5.187533 11.482361 4.665336 28 C 5.395135 4.861585 6.538599 12.796875 5.476236 29 C 6.089002 5.319143 7.208916 13.881858 6.153763 30 C 5.852867 5.269793 6.681977 13.747622 6.096585 31 C 4.873474 4.766825 5.351276 12.526220 5.363362 32 H 2.099276 2.151381 6.393477 9.637631 1.080838 33 H 3.231574 2.148759 6.123966 12.220148 3.147845 34 H 3.266644 5.015746 1.926301 8.129571 4.389345 35 H 5.106394 6.101108 3.316495 10.930839 6.141677 36 H 6.955511 8.969540 3.347940 7.718539 8.262728 37 H 6.895880 9.101175 4.065791 5.634891 8.113977 38 H 8.056355 10.295588 5.827904 3.491314 9.113553 39 H 6.623388 8.677588 4.887777 3.492351 7.491806 40 H 5.165266 7.235707 2.525587 5.645609 6.255962 41 H 4.126134 4.411532 4.937786 10.681411 4.472503 42 H 7.025038 6.025902 8.283629 14.884368 6.961446 43 H 6.651921 5.947153 7.440747 14.657318 6.870052 44 H 3.262607 3.968808 4.036975 10.875233 4.124886 45 H 2.522342 4.196027 2.737437 9.113588 3.755969 46 H 5.645345 6.910238 3.002220 9.651931 6.643290 47 H 6.656334 7.875505 3.486679 10.576806 7.732352 48 H 6.074770 6.861122 4.184834 11.331823 6.938916 11 12 13 14 15 11 C 0.000000 12 C 2.522688 0.000000 13 C 3.346054 1.553580 0.000000 14 C 4.760571 2.549260 1.563804 0.000000 15 C 5.839209 3.921348 2.560276 1.535520 0.000000 16 C 5.442991 2.968026 2.521194 1.506479 2.487504 17 C 7.220839 4.775006 4.810292 3.917166 4.683923 18 C 6.668249 4.355322 4.256301 3.668939 4.359722 19 C 10.329799 8.891845 8.889063 8.909529 9.277471 20 C 7.372214 5.318743 5.261277 4.931472 5.495257 21 C 8.340727 6.338566 6.491911 6.137557 6.787204 22 C 9.211536 7.410150 7.553988 7.334061 7.902710 23 C 9.214996 7.603555 7.587744 7.528205 7.942823 24 C 8.347953 6.779859 6.569796 6.589337 6.879581 25 C 7.383862 5.594713 5.322257 5.229964 5.568447 26 C 3.218367 2.512404 1.526211 2.538092 3.003566 27 C 3.605663 3.567715 2.533149 3.629296 3.682477 28 C 4.237289 4.702469 3.806440 4.779012 4.685158 29 C 4.539675 5.064340 4.351017 5.133826 5.126252 30 C 4.232649 4.383408 3.849072 4.427620 4.658871 31 C 3.575689 3.107878 2.562979 3.125066 3.625050 32 H 3.131906 4.461637 5.200998 6.636359 7.615839 33 H 1.080476 2.854911 3.538862 4.813003 5.838206 34 H 4.374631 2.655332 1.924519 2.488031 3.075833 35 H 4.872853 2.750033 2.166454 1.092106 2.154490 36 H 8.144793 5.732999 5.869311 4.953842 5.683840 37 H 8.578849 6.487839 6.781089 6.303424 7.067058 38 H 10.039187 8.262444 8.510354 8.263424 8.883084 39 H 8.601540 7.243121 6.914545 7.064637 7.216744 40 H 6.851459 5.129270 4.619379 4.608566 4.789847 41 H 3.912594 3.807796 2.725409 3.871222 3.833362 42 H 5.363154 6.108914 5.433873 6.185486 6.094127 43 H 4.887530 5.066486 4.698348 5.102168 5.371848 44 H 2.733730 1.090365 2.190351 2.807936 4.226861 45 H 3.309031 1.090313 2.180555 2.761848 4.198654 46 H 6.023524 4.220611 2.781879 2.169520 1.092023 47 H 6.795351 4.715376 3.510895 2.171523 1.092346 48 H 5.800488 4.242358 2.824804 2.173969 1.092277 16 17 18 19 20 16 C 0.000000 17 C 2.431339 0.000000 18 C 2.226594 1.365987 0.000000 19 C 7.734993 6.613654 5.702229 0.000000 20 C 3.596620 2.537502 1.474684 4.227626 0.000000 21 C 4.716935 3.034733 2.503530 3.719605 1.400245 22 C 5.972935 4.411579 3.775450 2.453570 2.420875 23 C 6.316499 5.202688 4.266768 1.435468 2.792158 24 C 5.538568 4.939346 3.764817 2.453852 2.421016 25 C 4.155963 3.756643 2.486877 3.720158 1.399873 26 C 3.866634 6.243197 5.748684 10.259214 6.749770 27 C 4.882242 7.241025 6.555166 10.498875 7.364362 28 C 6.137925 8.534887 7.909203 11.834749 8.745884 29 C 6.585751 8.991474 8.551487 12.880207 9.539493 30 C 5.874181 8.214162 7.955441 12.694447 9.080080 31 C 4.527759 6.848327 6.598297 11.451644 7.747452 32 H 6.811931 8.021145 7.118792 8.895680 7.198595 33 H 5.697760 7.609230 7.193485 11.234920 8.049740 34 H 2.453025 4.195458 3.175720 7.072404 3.772597 35 H 2.120023 4.267288 4.329123 9.790150 5.699111 36 H 3.489747 1.079779 2.208757 6.611316 2.940020 37 H 4.822834 2.753494 2.729181 4.584766 2.161126 38 H 6.859525 5.077072 4.648601 2.675369 3.403673 39 H 6.180045 5.875705 4.633417 2.675816 3.403996 40 H 3.778775 4.023049 2.686540 4.593665 2.150949 41 H 4.904178 7.143647 6.283739 9.741019 6.905883 42 H 7.650947 10.059286 9.629334 13.898882 10.611400 43 H 6.517749 8.773193 8.654929 13.586147 9.854640 44 H 3.356395 5.095906 4.951419 9.788099 6.059620 45 H 2.579398 3.930961 3.509114 8.030105 4.423438 46 H 2.771756 4.805683 4.202412 8.590904 5.103004 47 H 2.697452 4.500993 4.416802 9.468904 5.611903 48 H 3.440338 5.716434 5.412534 10.250010 6.538613 21 22 23 24 25 21 C 0.000000 22 C 1.385597 0.000000 23 C 2.407636 1.399700 0.000000 24 C 2.789258 2.426741 1.399165 0.000000 25 C 2.414412 2.789181 2.407579 1.386119 0.000000 26 C 8.006015 9.042649 8.998381 7.905110 6.702908 27 C 8.679160 9.581507 9.338120 8.132342 7.057127 28 C 10.062355 10.964811 10.698651 9.472734 8.421926 29 C 10.818491 11.820629 11.681346 10.510900 9.378600 30 C 10.293882 11.396552 11.419856 10.343521 9.121610 31 C 8.937360 10.064457 10.147930 9.122225 7.867919 32 H 7.956774 8.390396 8.114622 7.365758 6.877542 33 H 9.046850 10.005201 10.067525 9.182766 8.135367 34 H 5.091984 5.978680 5.818647 4.709543 3.527145 35 H 6.793332 8.061451 8.385769 7.534788 6.162545 36 H 2.942546 4.261868 5.272311 5.281454 4.281275 37 H 1.084397 2.133404 3.385698 3.873420 3.401989 38 H 2.146852 1.083862 2.157589 3.408516 3.873018 39 H 3.873236 3.408626 2.157040 1.083985 2.147649 40 H 3.395703 3.872735 3.390768 2.142446 1.083571 41 H 8.239380 9.026805 8.651477 7.392947 6.419562 42 H 11.896499 12.887494 12.720211 11.530121 10.419743 43 H 11.021433 12.176272 12.282938 11.252948 9.998300 44 H 6.996887 8.149238 8.469604 7.717701 6.493571 45 H 5.341707 6.429185 6.724759 6.024396 4.851667 46 H 6.461706 7.448939 7.319426 6.159815 4.928274 47 H 6.817165 7.974814 8.117828 7.145419 5.829002 48 H 7.844190 8.946393 8.938325 7.824978 6.542856 26 27 28 29 30 26 C 0.000000 27 C 1.393746 0.000000 28 C 2.405793 1.385305 0.000000 29 C 2.825209 2.428895 1.384947 0.000000 30 C 2.443023 2.785964 2.380734 1.390392 0.000000 31 C 1.394872 2.378950 2.720500 2.394069 1.384324 32 H 5.560142 5.493202 6.270759 7.038239 7.091649 33 H 3.049696 3.543173 3.917933 3.899653 3.446060 34 H 3.196732 3.609103 4.993442 5.876938 5.634902 35 H 2.758455 4.040192 4.998749 5.055779 4.099524 36 H 7.296845 8.316215 9.605044 10.031265 9.209473 37 H 8.304613 9.118465 10.487275 11.129028 10.480091 38 H 10.013963 10.597638 11.981819 12.807501 12.337701 39 H 8.132222 8.175027 9.462376 10.593348 10.567587 40 H 5.898503 6.137923 7.480995 8.486574 8.320608 41 H 2.146033 1.081637 2.145992 3.402896 3.867495 42 H 3.908190 3.404868 2.147688 1.083163 2.162226 43 H 3.410122 3.868859 3.377278 2.162218 1.083387 44 H 2.752570 3.992757 4.928279 4.987553 4.058921 45 H 3.461359 4.469147 5.690042 6.121612 5.430946 46 H 3.332558 3.678715 4.770972 5.476327 5.248408 47 H 4.010175 4.743127 5.666871 5.989965 5.425423 48 H 2.668743 3.205967 3.956801 4.270981 3.875586 31 32 33 34 35 31 C 0.000000 32 H 6.400260 0.000000 33 H 2.983995 4.162734 0.000000 34 H 4.434730 5.025183 4.939592 0.000000 35 H 2.823857 7.125614 4.718089 3.490888 0.000000 36 H 7.845986 8.835173 8.538072 5.235689 5.212365 37 H 9.101413 8.414528 9.218497 5.622422 6.806146 38 H 10.990970 9.136880 10.836953 6.999409 8.928195 39 H 9.422753 7.413620 9.462918 4.996170 8.072337 40 H 7.124929 6.524604 7.563128 2.752555 5.624007 41 H 3.367009 5.155030 4.126053 3.169515 4.522692 42 H 3.386804 7.796713 4.661645 6.930353 6.063074 43 H 2.135608 7.884229 3.962046 6.556466 4.572193 44 H 2.821569 5.160932 2.696283 3.633717 2.562664 45 H 4.113803 4.605233 3.796728 2.539996 3.070181 46 H 4.259029 7.390036 6.180192 2.647912 3.061398 47 H 4.432568 8.586540 6.758195 3.889110 2.512405 48 H 3.076708 7.833516 5.640727 3.742796 2.474051 36 37 38 39 40 36 H 0.000000 37 H 2.336494 0.000000 38 H 4.726779 2.457398 0.000000 39 H 6.291834 4.957363 4.303502 0.000000 40 H 4.747486 4.298105 4.956580 2.472131 0.000000 41 H 8.219382 8.790197 10.065252 7.333139 5.455645 42 H 11.095193 12.212100 13.878872 11.571806 9.508015 43 H 9.719455 11.123940 13.085649 11.529412 9.238826 44 H 5.986000 7.000224 8.945430 8.242401 6.076026 45 H 4.836468 5.447342 7.241195 6.598961 4.561364 46 H 5.816537 6.899091 8.475852 6.381170 4.041005 47 H 5.392963 7.007450 8.908593 7.556534 5.158274 48 H 6.714256 8.125806 9.936869 8.086098 5.700482 41 42 43 44 45 41 H 0.000000 42 H 4.287886 0.000000 43 H 4.950475 2.518511 0.000000 44 H 4.475570 5.984496 4.538726 0.000000 45 H 4.538523 7.176773 6.087482 1.771933 0.000000 46 H 3.518398 6.436211 6.082778 4.762160 4.411392 47 H 4.912089 6.909428 6.005767 4.906858 4.852978 48 H 3.564011 5.172230 4.573734 4.424096 4.756213 46 47 48 46 H 0.000000 47 H 1.775955 0.000000 48 H 1.774636 1.771157 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2319158 0.0729722 0.0655451 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.4630129263 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4205573687 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-13308.chk" B after Tr= 0.000195 -0.000009 0.000003 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= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 7.99D-15 for 3670. Iteration 1 A*A^-1 deviation from orthogonality is 2.71D-15 for 3670 3509. Iteration 1 A^-1*A deviation from unit magnitude is 7.77D-15 for 3670. Iteration 1 A^-1*A deviation from orthogonality is 2.39D-15 for 3673 3583. Error on total polarization charges = 0.01037 SCF Done: E(RwB97XD) = -1794.99735036 A.U. after 6 cycles NFock= 6 Conv=0.35D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000010573 0.000003350 -0.000004477 2 9 0.000002607 0.000001099 -0.000000771 3 9 -0.000005098 -0.000001497 -0.000001367 4 8 0.000002294 -0.000005745 0.000013227 5 7 -0.000009614 0.000001207 -0.000003445 6 7 -0.000000361 -0.000004211 -0.000009577 7 7 0.000002160 -0.000000611 0.000003862 8 7 0.000008922 -0.000013183 0.000032210 9 7 -0.000002986 0.000002759 -0.000005576 10 6 0.000010698 0.000007220 -0.000002293 11 6 0.000011877 -0.000012376 0.000009123 12 6 -0.000005399 -0.000007277 0.000000259 13 6 0.000007288 0.000017020 -0.000000195 14 6 -0.000008532 -0.000006506 0.000005332 15 6 -0.000005643 0.000009439 -0.000001993 16 6 -0.000011426 -0.000003364 0.000010212 17 6 0.000006787 0.000006174 0.000001856 18 6 0.000011957 0.000010486 -0.000027915 19 6 -0.000012251 -0.000002584 -0.000013899 20 6 0.000003578 -0.000000601 -0.000013287 21 6 -0.000003658 -0.000004710 -0.000002090 22 6 0.000014538 -0.000006086 -0.000004705 23 6 0.000008095 -0.000003781 0.000001523 24 6 -0.000002379 -0.000003142 0.000018581 25 6 -0.000005469 0.000006840 0.000001766 26 6 -0.000001777 0.000001949 0.000000043 27 6 0.000005987 -0.000001551 0.000001332 28 6 0.000001198 -0.000001707 0.000000826 29 6 -0.000000775 0.000005115 -0.000003923 30 6 -0.000002431 -0.000002461 0.000013333 31 6 -0.000007801 0.000008272 -0.000013295 32 1 0.000003008 -0.000000659 -0.000003609 33 1 0.000002926 0.000000137 -0.000000486 34 1 0.000003838 0.000000006 0.000000863 35 1 -0.000002263 0.000004622 -0.000001757 36 1 -0.000002562 0.000000783 -0.000001076 37 1 0.000001212 0.000000302 0.000001585 38 1 0.000001740 0.000000217 -0.000000551 39 1 -0.000003887 -0.000001918 -0.000000963 40 1 -0.000002954 -0.000002687 0.000000420 41 1 -0.000002822 0.000000603 -0.000001666 42 1 -0.000001369 0.000000476 0.000001202 43 1 0.000001774 0.000001711 0.000000442 44 1 -0.000001433 0.000001579 -0.000000863 45 1 0.000001653 -0.000003407 0.000000316 46 1 0.000003261 -0.000001778 0.000000614 47 1 -0.000002737 0.000000387 0.000001266 48 1 -0.000001197 0.000000086 -0.000000414 ------------------------------------------------------------------- Cartesian Forces: Max 0.000032210 RMS 0.000006838 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000037586 RMS 0.000004743 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 43 42 45 44 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 DE= 1.08D-08 DEPred=-7.63D-11 R=-1.41D+02 Trust test=-1.41D+02 RLast= 8.04D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 ITU= 0 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 -1 -1 0 -1 -1 0 ITU= -1 -1 0 0 -1 0 0 -1 0 -1 -1 0 0 -1 -1 -1 -1 0 0 -1 ITU= 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 1 -1 0 0 0 0 0 -1 ITU= 0 0 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 0 -1 0 0 0 -1 0 Eigenvalues --- 0.00000 0.00021 0.00050 0.00177 0.00301 Eigenvalues --- 0.00422 0.00689 0.00824 0.00930 0.01036 Eigenvalues --- 0.01167 0.01310 0.01610 0.01790 0.01881 Eigenvalues --- 0.01975 0.02050 0.02106 0.02126 0.02129 Eigenvalues --- 0.02183 0.02190 0.02228 0.02235 0.02241 Eigenvalues --- 0.02283 0.02308 0.02362 0.02400 0.02553 Eigenvalues --- 0.02777 0.03036 0.03264 0.03596 0.03951 Eigenvalues --- 0.04200 0.04565 0.04681 0.05271 0.05445 Eigenvalues --- 0.05504 0.05577 0.05680 0.06115 0.06543 Eigenvalues --- 0.06992 0.07874 0.08315 0.09000 0.09908 Eigenvalues --- 0.11256 0.13365 0.13592 0.14566 0.14679 Eigenvalues --- 0.14901 0.15371 0.15559 0.15705 0.15792 Eigenvalues --- 0.15887 0.15954 0.15994 0.16078 0.16524 Eigenvalues --- 0.17418 0.17922 0.18779 0.20411 0.20721 Eigenvalues --- 0.21140 0.21653 0.21902 0.22134 0.22343 Eigenvalues --- 0.22672 0.22884 0.23252 0.23460 0.24351 Eigenvalues --- 0.24563 0.24819 0.24940 0.25605 0.26503 Eigenvalues --- 0.28115 0.29279 0.29903 0.30091 0.30205 Eigenvalues --- 0.31440 0.32471 0.33037 0.33890 0.34119 Eigenvalues --- 0.34441 0.34674 0.34881 0.35009 0.35254 Eigenvalues --- 0.35502 0.35539 0.35571 0.35636 0.35706 Eigenvalues --- 0.35783 0.36035 0.36200 0.36276 0.37281 Eigenvalues --- 0.37874 0.38254 0.39423 0.40346 0.41282 Eigenvalues --- 0.42298 0.43008 0.43530 0.43732 0.44409 Eigenvalues --- 0.45497 0.46225 0.47147 0.47224 0.47717 Eigenvalues --- 0.48137 0.48498 0.49767 0.50699 0.51956 Eigenvalues --- 0.52724 0.52998 0.54115 0.55720 0.59219 Eigenvalues --- 0.62039 0.62692 1.28037 Eigenvalue 1 is 2.41D-10 Eigenvector: D73 D67 D52 D65 D16 1 -0.25693 -0.23706 0.23365 -0.22304 -0.21716 D15 D74 D48 D50 D63 1 -0.21654 -0.21517 0.21424 0.20708 -0.20625 En-DIIS/RFO-DIIS IScMMF= 0 using points: 120 119 118 117 116 RFO step: Lambda=-9.32298998D-09. DidBck=T Rises=F RFO-DIIS coefs: 0.00379 0.45169 0.21899 0.09952 0.22602 Iteration 1 RMS(Cart)= 0.00015770 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27541 0.00000 -0.00002 0.00000 -0.00002 3.27539 R2 3.24656 0.00000 0.00002 0.00000 0.00002 3.24657 R3 2.55987 0.00000 -0.00001 0.00000 -0.00001 2.55986 R4 2.54147 0.00000 -0.00001 0.00000 -0.00001 2.54146 R5 2.65404 0.00001 0.00002 0.00000 0.00002 2.65406 R6 1.84110 0.00000 0.00000 0.00000 0.00000 1.84110 R7 2.55558 0.00000 0.00001 0.00000 0.00001 2.55558 R8 2.54014 0.00000 -0.00001 0.00000 -0.00001 2.54013 R9 2.73566 0.00001 0.00002 0.00000 0.00002 2.73568 R10 2.49453 0.00001 0.00002 0.00000 0.00002 2.49454 R11 2.56898 -0.00001 -0.00001 0.00000 -0.00001 2.56897 R12 2.49730 0.00000 -0.00001 0.00000 -0.00001 2.49730 R13 2.46220 0.00001 0.00002 0.00000 0.00002 2.46222 R14 2.60725 -0.00004 -0.00009 0.00000 -0.00009 2.60716 R15 2.19182 -0.00001 0.00000 0.00000 0.00000 2.19182 R16 2.04249 0.00000 0.00000 0.00000 0.00000 2.04249 R17 2.04180 0.00000 0.00000 0.00000 0.00000 2.04180 R18 2.93584 -0.00001 -0.00005 0.00000 -0.00004 2.93580 R19 2.06049 0.00000 0.00001 0.00000 0.00000 2.06050 R20 2.06039 0.00000 0.00000 0.00000 0.00000 2.06040 R21 2.95516 0.00001 0.00006 0.00001 0.00007 2.95523 R22 2.88412 0.00001 0.00001 0.00000 0.00001 2.88413 R23 2.90171 0.00000 -0.00001 0.00000 0.00000 2.90171 R24 2.84683 0.00000 0.00000 0.00000 0.00000 2.84683 R25 2.06378 0.00000 0.00001 0.00000 0.00001 2.06379 R26 2.06362 0.00001 0.00002 0.00000 0.00002 2.06364 R27 2.06423 0.00000 0.00000 0.00000 0.00000 2.06424 R28 2.06410 0.00000 0.00000 0.00000 0.00000 2.06410 R29 2.58134 0.00001 0.00001 0.00000 0.00001 2.58135 R30 2.04049 0.00000 0.00000 0.00000 0.00000 2.04049 R31 2.78675 -0.00001 -0.00001 0.00000 -0.00001 2.78674 R32 2.71264 -0.00002 -0.00006 0.00000 -0.00006 2.71258 R33 2.64608 0.00000 0.00001 0.00000 0.00001 2.64609 R34 2.64538 -0.00001 -0.00002 0.00000 -0.00002 2.64535 R35 2.61840 0.00000 0.00001 0.00000 0.00001 2.61841 R36 2.04921 0.00000 0.00000 0.00000 0.00000 2.04922 R37 2.64505 -0.00001 -0.00002 0.00000 -0.00002 2.64503 R38 2.04820 0.00000 0.00000 0.00000 0.00000 2.04820 R39 2.64404 -0.00002 -0.00004 0.00000 -0.00004 2.64400 R40 2.61938 0.00000 0.00000 0.00000 0.00000 2.61939 R41 2.04843 0.00000 -0.00001 0.00000 -0.00001 2.04843 R42 2.04765 0.00000 -0.00001 0.00000 0.00000 2.04765 R43 2.63380 0.00000 0.00000 0.00000 0.00000 2.63380 R44 2.63593 0.00001 0.00002 0.00000 0.00002 2.63595 R45 2.61785 0.00000 0.00001 0.00000 0.00001 2.61785 R46 2.04400 0.00000 -0.00001 0.00000 -0.00001 2.04399 R47 2.61717 0.00000 0.00000 0.00000 0.00000 2.61717 R48 2.62746 0.00000 0.00000 0.00000 0.00000 2.62747 R49 2.04688 0.00000 0.00000 0.00000 0.00000 2.04688 R50 2.61599 -0.00001 -0.00003 0.00000 -0.00003 2.61597 R51 2.04731 0.00000 0.00000 0.00000 0.00000 2.04730 A1 1.56335 -0.00001 -0.00002 0.00000 -0.00002 1.56333 A2 1.86061 0.00001 0.00002 0.00000 0.00002 1.86063 A3 1.91282 -0.00001 -0.00003 0.00000 -0.00002 1.91280 A4 2.11296 0.00001 0.00002 -0.00001 0.00001 2.11297 A5 2.25553 0.00000 0.00001 0.00000 0.00001 2.25554 A6 1.78836 0.00001 0.00002 -0.00001 0.00001 1.78837 A7 1.78572 0.00000 0.00000 0.00000 -0.00001 1.78571 A8 1.95768 0.00000 -0.00001 0.00000 -0.00001 1.95767 A9 2.00895 0.00000 -0.00001 0.00001 -0.00001 2.00894 A10 2.12274 0.00001 0.00002 0.00000 0.00002 2.12277 A11 2.15147 0.00000 -0.00001 0.00000 -0.00002 2.15146 A12 1.92891 0.00001 0.00003 0.00000 0.00003 1.92894 A13 2.14437 0.00000 0.00000 0.00000 0.00000 2.14437 A14 2.20988 -0.00001 -0.00003 0.00000 -0.00003 2.20985 A15 1.95453 -0.00001 -0.00004 0.00000 -0.00004 1.95449 A16 1.90064 0.00000 0.00000 0.00000 0.00000 1.90065 A17 1.86026 0.00001 0.00002 0.00000 0.00001 1.86027 A18 1.93132 0.00000 0.00002 0.00000 0.00002 1.93133 A19 1.91790 0.00000 -0.00002 0.00000 -0.00002 1.91788 A20 1.89706 0.00000 0.00003 0.00000 0.00003 1.89709 A21 1.91357 -0.00001 -0.00003 0.00000 -0.00004 1.91354 A22 1.92946 0.00000 -0.00001 0.00000 -0.00001 1.92945 A23 1.86961 0.00001 0.00003 0.00000 0.00003 1.86964 A24 1.91500 0.00000 0.00001 0.00000 0.00001 1.91501 A25 1.90807 0.00000 0.00003 0.00001 0.00003 1.90810 A26 1.92757 0.00000 -0.00003 0.00000 -0.00003 1.92753 A27 1.94416 0.00000 -0.00004 0.00000 -0.00004 1.94412 A28 1.92664 0.00000 -0.00001 0.00000 -0.00001 1.92663 A29 1.88491 0.00000 -0.00001 0.00000 -0.00001 1.88490 A30 1.91481 0.00000 0.00002 0.00000 0.00003 1.91484 A31 1.90222 0.00000 0.00001 0.00000 0.00001 1.90222 A32 1.88992 0.00000 0.00003 0.00000 0.00003 1.88994 A33 1.92287 0.00000 -0.00002 0.00000 -0.00002 1.92285 A34 1.92530 0.00000 0.00001 0.00000 0.00002 1.92531 A35 1.92875 0.00000 0.00002 0.00000 0.00002 1.92877 A36 1.89867 0.00000 -0.00001 0.00000 -0.00001 1.89867 A37 1.89669 0.00000 -0.00001 0.00000 -0.00001 1.89667 A38 1.89082 0.00000 0.00001 0.00000 0.00000 1.89083 A39 1.98476 0.00001 0.00002 0.00000 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0.00000 -0.00001 0.00000 -0.00001 0.00176 D104 3.13858 0.00000 0.00003 0.00001 0.00004 3.13861 D105 -0.02216 0.00000 0.00001 0.00001 0.00002 -0.02214 D106 3.10872 0.00000 -0.00001 0.00001 0.00000 3.10872 D107 -3.13277 0.00000 -0.00003 -0.00001 -0.00003 -3.13280 D108 -0.00189 0.00000 -0.00005 -0.00001 -0.00005 -0.00194 D109 3.13909 0.00000 0.00008 0.00000 0.00008 3.13917 D110 -0.00050 0.00000 0.00007 0.00000 0.00007 -0.00043 D111 0.00232 0.00000 0.00004 0.00000 0.00004 0.00235 D112 -3.13727 0.00000 0.00002 0.00000 0.00002 -3.13725 D113 -3.14035 0.00000 -0.00007 0.00000 -0.00008 -3.14043 D114 0.00066 0.00000 -0.00004 0.00000 -0.00004 0.00062 D115 -0.00077 0.00000 -0.00006 0.00000 -0.00006 -0.00083 D116 3.14025 0.00000 -0.00003 0.00000 -0.00003 3.14022 D117 0.00069 0.00000 0.00000 0.00000 0.00000 0.00068 D118 3.14115 0.00000 0.00001 0.00000 0.00001 3.14116 D119 -3.14032 0.00000 -0.00003 0.00000 -0.00003 -3.14036 D120 0.00014 0.00000 -0.00002 0.00000 -0.00002 0.00012 D121 3.13173 0.00000 0.00003 0.00001 0.00004 3.13177 D122 0.00066 0.00000 0.00005 0.00001 0.00006 0.00072 D123 -0.00875 0.00000 0.00002 0.00001 0.00003 -0.00873 D124 -3.13982 0.00000 0.00004 0.00001 0.00005 -3.13978 Item Value Threshold Converged? Maximum Force 0.000038 0.000002 NO RMS Force 0.000005 0.000001 NO Maximum Displacement 0.000696 0.000006 NO RMS Displacement 0.000158 0.000004 NO Predicted change in Energy=-1.087865D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992907 7.927684 6.677241 2 9 0 -2.007017 10.812373 2.835649 3 9 0 2.411997 9.469383 -0.000131 4 8 0 1.072979 8.393452 4.471215 5 7 0 1.117251 11.169698 5.084464 6 7 0 2.151725 10.906559 5.914819 7 7 0 2.699695 12.550815 4.462420 8 7 0 -0.511390 7.358188 6.486221 9 7 0 3.789819 4.281920 11.978580 10 6 0 3.071496 11.759314 5.503269 11 6 0 1.464114 12.145284 4.227299 12 6 0 -0.104899 10.396156 5.145314 13 6 0 -0.064492 9.169036 4.193430 14 6 0 -1.365205 8.319451 4.372157 15 6 0 -1.373762 7.104257 3.433517 16 6 0 -1.499393 7.859304 5.800352 17 6 0 -2.209267 7.235648 8.040531 18 6 0 -0.890950 7.007096 7.765322 19 6 0 2.997880 4.744266 11.268410 20 6 0 0.109687 6.428973 8.681385 21 6 0 -0.108378 6.398465 10.064213 22 6 0 0.832850 5.843628 10.916349 23 6 0 2.017533 5.316188 10.389604 24 6 0 2.251291 5.348929 9.010516 25 6 0 1.300599 5.902588 8.167322 26 6 0 0.062447 9.652393 2.751352 27 6 0 1.187960 9.325441 1.997126 28 6 0 1.313233 9.799646 0.701551 29 6 0 0.352923 10.600242 0.105788 30 6 0 -0.775605 10.932580 0.846850 31 6 0 -0.899271 10.457761 2.141287 32 1 0 4.042553 11.816644 5.974404 33 1 0 0.794681 12.524673 3.468780 34 1 0 0.904668 7.946547 5.320420 35 1 0 -2.219808 8.957041 4.135845 36 1 0 -2.757783 7.022030 8.945749 37 1 0 -1.011549 6.825592 10.485834 38 1 0 0.658274 5.825483 11.985904 39 1 0 3.170005 4.940431 8.605410 40 1 0 1.475410 5.924250 7.098167 41 1 0 1.961266 8.705411 2.430134 42 1 0 0.485422 10.953765 -0.909448 43 1 0 -1.558924 11.555863 0.432538 44 1 0 -0.946214 11.045192 4.900690 45 1 0 -0.210317 10.061455 6.177616 46 1 0 -0.494572 6.482356 3.614621 47 1 0 -2.270354 6.502880 3.599931 48 1 0 -1.365065 7.426677 2.389947 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.904206 0.000000 3 F 8.727950 5.419683 0.000000 4 O 4.649185 4.244129 4.789940 0.000000 5 N 5.471836 3.865993 5.515482 2.843515 0.000000 6 N 5.993514 5.175451 6.092606 3.092473 1.352356 7 N 7.660580 5.274629 5.430686 4.464298 2.190560 8 N 2.553182 5.243565 7.421327 2.764461 4.375501 9 N 9.348859 12.642915 13.126221 8.980336 10.105095 10 C 7.268877 5.814136 5.997177 4.048238 2.083774 11 C 6.607224 3.970150 5.092160 3.780043 1.344178 12 C 4.096431 3.020900 5.802523 2.419221 1.447661 13 C 4.035577 2.884013 4.879463 1.404470 2.488595 14 C 2.848913 2.997906 5.891222 2.441317 3.846281 15 C 3.717714 3.809013 5.631673 2.953876 5.045650 16 C 1.733261 4.215182 7.178922 2.944320 4.279957 17 C 1.718012 6.318596 9.539281 4.985345 5.939764 18 C 2.539611 6.326722 8.790596 4.078007 5.342951 19 C 8.191612 11.531798 12.233151 7.951331 9.113952 20 C 3.986078 7.607053 9.482270 4.744749 6.035520 21 C 4.704317 8.679836 10.820067 6.054520 7.004623 22 C 6.078630 9.902069 11.610742 6.935345 7.903087 23 C 6.760625 10.171887 11.196035 6.737140 7.951012 24 C 6.292517 9.279622 9.909375 5.591314 7.112052 25 C 4.975494 7.966998 8.981343 4.462894 6.105742 26 C 5.265208 2.373888 3.622780 2.358821 2.976279 27 C 6.429374 3.622426 2.346917 2.646307 3.596935 28 C 7.599734 4.074807 1.344884 4.030567 4.596235 29 C 7.843541 3.614756 2.351563 4.944224 5.069092 30 C 6.923820 2.342252 3.608203 4.795879 4.647203 31 C 5.599953 1.354618 4.065348 3.685065 3.638064 32 H 8.069430 6.888951 6.622946 4.774536 3.125368 33 H 6.765526 3.344000 4.897330 4.260201 2.133177 34 H 4.127033 4.781731 5.735794 0.974270 3.238760 35 H 2.848850 2.275533 6.230763 3.357462 4.114814 36 H 2.453899 7.229361 10.618141 6.047891 6.865024 37 H 4.432354 8.683934 11.343093 6.555844 7.251058 38 H 6.777336 10.756394 12.649846 7.952170 8.740777 39 H 7.114984 9.724782 9.754040 5.780349 7.444100 40 H 4.914955 7.361393 7.989430 3.627642 5.630098 41 H 6.571651 4.511208 2.587083 2.247751 3.718943 42 H 8.877713 4.500888 2.596525 5.987650 6.030988 43 H 7.363172 2.555095 4.506531 5.765299 5.380656 44 H 4.130852 2.333217 6.146447 3.360553 2.075371 45 H 3.541950 3.867913 6.737332 2.709408 2.045879 46 H 4.208359 4.652240 5.516965 2.615962 5.170066 47 H 3.467273 4.384656 6.609463 3.938435 5.954738 48 H 4.613216 3.474722 4.914399 3.348192 5.237607 6 7 8 9 10 6 N 0.000000 7 N 2.261264 0.000000 8 N 4.473211 6.431969 0.000000 9 N 9.128986 11.227451 7.624292 0.000000 10 C 1.320054 1.359439 5.759616 9.917513 0.000000 11 C 2.203400 1.321514 5.649924 11.283783 2.088240 12 C 2.438237 3.602034 3.345522 9.962241 3.475027 13 C 3.300573 4.376016 2.955635 9.967355 4.273129 14 C 4.630521 5.868220 2.474327 10.036613 5.726812 15 C 5.748340 6.878713 3.182321 10.375271 6.761194 16 C 4.757050 6.436822 1.302952 8.885041 6.015925 17 C 6.083788 8.071665 2.305142 7.760269 7.401871 18 C 5.280913 7.384762 1.379649 6.862050 6.587976 19 C 8.206751 10.361111 6.482044 1.159859 9.080373 20 C 5.645580 7.873040 2.463315 5.387458 6.876428 21 C 6.530578 8.781616 3.726327 4.831201 7.723504 22 C 7.237955 9.493401 4.871027 3.508694 8.325160 23 C 7.161979 9.377455 5.079529 2.595294 8.154812 24 C 6.362429 8.529561 4.247540 3.509270 7.352996 25 C 5.553189 7.738391 2.868480 4.832025 6.673417 26 C 3.993186 4.275943 4.420624 11.308272 4.589830 27 C 4.333255 4.331981 5.187471 11.481994 4.665242 28 C 5.395043 4.861620 6.538530 12.796490 5.476156 29 C 6.088872 5.319053 7.208875 13.881521 6.153608 30 C 5.852712 5.269606 6.681960 13.747355 6.096385 31 C 4.873350 4.766665 5.351285 12.526009 5.363203 32 H 2.099295 2.151364 6.393606 9.637742 1.080837 33 H 3.231559 2.148741 6.123997 12.220087 3.147826 34 H 3.266517 5.015732 1.926260 8.129248 4.389279 35 H 5.106433 6.101096 3.316517 10.930730 6.141699 36 H 6.955527 8.969491 3.347919 7.718637 8.262748 37 H 6.895996 9.101265 4.065799 5.634864 8.114112 38 H 8.056414 10.295645 5.827849 3.491306 9.113646 39 H 6.623507 8.677758 4.887656 3.492289 7.492005 40 H 5.165376 7.235841 2.525477 5.645544 6.256130 41 H 4.126058 4.411643 4.937700 10.680997 4.472481 42 H 7.024914 6.025823 8.283582 14.884012 6.961295 43 H 6.651761 5.946909 7.440758 14.657093 6.869825 44 H 3.262653 3.968833 4.036952 10.875127 4.124932 45 H 2.522400 4.196067 2.737433 9.113468 3.756030 46 H 5.645119 6.910015 3.002240 9.651618 6.643050 47 H 6.656266 7.875456 3.486570 10.576394 7.732280 48 H 6.074711 6.861065 4.184843 11.331558 6.938846 11 12 13 14 15 11 C 0.000000 12 C 2.522697 0.000000 13 C 3.346018 1.553556 0.000000 14 C 4.760570 2.549283 1.563839 0.000000 15 C 5.839142 3.921334 2.560267 1.535517 0.000000 16 C 5.443023 2.968048 2.521217 1.506480 2.487525 17 C 7.220733 4.774877 4.810221 3.917146 4.684005 18 C 6.668201 4.355232 4.256223 3.668891 4.359711 19 C 10.329799 8.891761 8.888872 8.909364 9.277195 20 C 7.372216 5.318683 5.261181 4.931395 5.495157 21 C 8.340757 6.338542 6.491848 6.137533 6.787155 22 C 9.211555 7.410110 7.553886 7.334002 7.902600 23 C 9.215032 7.603510 7.587610 7.528092 7.942620 24 C 8.348009 6.779817 6.569657 6.589190 6.879324 25 C 7.383886 5.594650 5.322121 5.229820 5.568225 26 C 3.218322 2.512418 1.526217 2.538096 3.003505 27 C 3.605752 3.567773 2.533150 3.629248 3.682295 28 C 4.237415 4.702547 3.806444 4.778950 4.684945 29 C 4.539687 5.064393 4.351023 5.133797 5.126122 30 C 4.232544 4.383421 3.849073 4.427624 4.658829 31 C 3.575580 3.107893 2.562998 3.125099 3.625050 32 H 3.131889 4.461674 5.200915 6.636370 7.615719 33 H 1.080476 2.854924 3.538869 4.813012 5.838175 34 H 4.374618 2.655272 1.924541 2.488088 3.075890 35 H 4.872837 2.750076 2.166482 1.092112 2.154498 36 H 8.144686 5.732872 5.869240 4.953818 5.683922 37 H 8.578886 6.487842 6.781076 6.303470 7.067108 38 H 10.039184 8.262395 8.510252 8.263383 8.883004 39 H 8.601617 7.243079 6.914379 7.064441 7.216401 40 H 6.851516 5.129226 4.619246 4.608385 4.789557 41 H 3.912759 3.807867 2.725409 3.871153 3.833130 42 H 5.363182 6.108972 5.433878 6.185449 6.093982 43 H 4.887371 5.066494 4.698359 5.102204 5.371867 44 H 2.733741 1.090367 2.190345 2.807947 4.226862 45 H 3.309048 1.090314 2.180521 2.761888 4.198655 46 H 6.023336 4.220509 2.781769 2.169511 1.092033 47 H 6.795334 4.715400 3.510906 2.171534 1.092348 48 H 5.800463 4.242390 2.824864 2.173983 1.092277 16 17 18 19 20 16 C 0.000000 17 C 2.431310 0.000000 18 C 2.226560 1.365992 0.000000 19 C 7.734894 6.613665 5.702194 0.000000 20 C 3.596573 2.537512 1.474677 4.227599 0.000000 21 C 4.716936 3.034782 2.503548 3.719584 1.400249 22 C 5.972917 4.411635 3.775462 2.453548 2.420879 23 C 6.316442 5.202721 4.266767 1.435435 2.792164 24 C 5.538481 4.939348 3.764798 2.453792 2.421010 25 C 4.155869 3.756632 2.486851 3.720110 1.399861 26 C 3.866641 6.243136 5.748605 10.258984 6.749664 27 C 4.882208 7.240934 6.555050 10.498556 7.364205 28 C 6.137880 8.534795 7.909085 11.834417 8.745726 29 C 6.585732 8.991410 8.551396 12.879922 9.539366 30 C 5.874187 8.214117 7.955374 12.694224 9.079986 31 C 4.527789 6.848297 6.598252 11.451471 7.747387 32 H 6.812049 8.021201 7.118890 8.895863 7.198763 33 H 5.697777 7.609099 7.193419 11.234903 8.049722 34 H 2.453050 4.195351 3.175588 7.072109 3.772414 35 H 2.120048 4.267302 4.329116 9.790057 5.699088 36 H 3.489713 1.079779 2.208777 6.611400 2.940066 37 H 4.822893 2.753576 2.729225 4.584743 2.161137 38 H 6.859520 5.077138 4.648615 2.675367 3.403674 39 H 6.179923 5.875685 4.633379 2.675757 3.403979 40 H 3.778653 4.023016 2.686506 4.593604 2.150935 41 H 4.904123 7.143535 6.283601 9.740655 6.905697 42 H 7.650921 10.059217 9.629238 13.898581 10.611267 43 H 6.517785 8.773184 8.654894 13.585965 9.854580 44 H 3.356379 5.095736 4.951302 9.788024 6.059543 45 H 2.579441 3.930831 3.509014 8.030020 4.423368 46 H 2.771835 4.805861 4.202474 8.590615 5.102948 47 H 2.697428 4.501067 4.416726 9.468504 5.611705 48 H 3.440359 5.716491 5.412531 10.249767 6.538540 21 22 23 24 25 21 C 0.000000 22 C 1.385601 0.000000 23 C 2.407634 1.399688 0.000000 24 C 2.789237 2.426706 1.399142 0.000000 25 C 2.414395 2.789159 2.407570 1.386121 0.000000 26 C 8.005946 9.042532 8.998218 7.904934 6.702745 27 C 8.679031 9.581318 9.337879 8.132094 7.056907 28 C 10.062230 10.964622 10.698402 9.472473 8.421697 29 C 10.818408 11.820488 11.681139 10.510674 9.378400 30 C 10.293841 11.396462 11.419703 10.343341 9.121445 31 C 8.937346 10.064401 10.147819 9.122089 7.867790 32 H 7.956975 8.390586 8.114840 7.365999 6.877737 33 H 9.046860 10.005203 10.067543 9.182802 8.135371 34 H 5.091797 5.978448 5.818409 4.709334 3.526951 35 H 6.793378 8.061469 8.385723 7.534694 6.162447 36 H 2.942642 4.261988 5.272405 5.281504 4.281303 37 H 1.084398 2.133402 3.385691 3.873400 3.401979 38 H 2.146849 1.083862 2.157578 3.408482 3.872996 39 H 3.873211 3.408591 2.157019 1.083981 2.147637 40 H 3.395688 3.872711 3.390751 2.142443 1.083569 41 H 8.239211 9.026570 8.651194 7.392666 6.419317 42 H 11.896411 12.887345 12.719992 11.529881 10.419533 43 H 11.021434 12.176227 12.282823 11.252799 9.998164 44 H 6.996858 8.149202 8.469561 7.717651 6.493492 45 H 5.341678 6.429141 6.724709 6.024346 4.851595 46 H 6.461689 7.448842 7.319222 6.159554 4.928068 47 H 6.817036 7.974613 8.117503 7.145019 5.828646 48 H 7.844160 8.946307 8.938157 7.824769 6.542682 26 27 28 29 30 26 C 0.000000 27 C 1.393748 0.000000 28 C 2.405792 1.385308 0.000000 29 C 2.825208 2.428902 1.384948 0.000000 30 C 2.443018 2.785968 2.380734 1.390395 0.000000 31 C 1.394883 2.378963 2.720502 2.394065 1.384309 32 H 5.559972 5.493044 6.270602 7.038015 7.091405 33 H 3.049731 3.543376 3.918191 3.899782 3.446022 34 H 3.196773 3.609139 4.993481 5.876981 5.634939 35 H 2.758446 4.040139 4.998674 5.055731 4.099508 36 H 7.296784 8.316126 9.604953 10.031201 9.209429 37 H 8.304606 9.118402 10.487221 11.129021 10.480125 38 H 10.013851 10.597451 11.981636 12.807370 12.337624 39 H 8.132004 8.174731 9.462059 10.593063 10.567352 40 H 5.898332 6.137699 7.480755 8.486356 8.320421 41 H 2.146035 1.081635 2.145995 3.402901 3.867496 42 H 3.908188 3.404875 2.147691 1.083161 2.162226 43 H 3.410123 3.868862 3.377270 2.162206 1.083386 44 H 2.752625 3.992860 4.928414 4.987667 4.058991 45 H 3.461361 4.469160 5.690083 6.121652 5.430973 46 H 3.332362 3.678360 4.770593 5.476051 5.248240 47 H 4.010172 4.742971 5.666690 5.989908 5.425493 48 H 2.668748 3.205862 3.956633 4.270875 3.875560 31 32 33 34 35 31 C 0.000000 32 H 6.400076 0.000000 33 H 2.983929 4.162707 0.000000 34 H 4.434780 5.025104 4.939626 0.000000 35 H 2.823870 7.125643 4.718062 3.490940 0.000000 36 H 7.845955 8.835258 8.537931 5.235579 5.212375 37 H 9.101468 8.414723 9.218516 5.622271 6.806270 38 H 10.990925 9.137040 10.836935 6.999165 8.928238 39 H 9.422569 7.413895 9.462973 4.995963 8.072189 40 H 7.124780 6.524828 7.563162 2.752420 5.623860 41 H 3.367021 5.154937 4.126313 3.169547 4.522626 42 H 3.386794 7.796484 4.661788 6.930395 6.063016 43 H 2.135602 7.883961 3.961920 6.556511 4.572213 44 H 2.821628 5.160989 2.696284 3.633668 2.562695 45 H 4.113838 4.605311 3.796743 2.539845 3.070278 46 H 4.258912 7.389771 6.180051 2.647919 3.061401 47 H 4.432674 8.586443 6.758227 3.889090 2.512502 48 H 3.076729 7.833421 5.640739 3.742943 2.474017 36 37 38 39 40 36 H 0.000000 37 H 2.336617 0.000000 38 H 4.726914 2.457385 0.000000 39 H 6.291864 4.957340 4.303470 0.000000 40 H 4.747484 4.298101 4.956556 2.472111 0.000000 41 H 8.219272 8.790088 10.065015 7.332814 5.455405 42 H 11.095126 12.212091 13.878734 11.571503 9.507786 43 H 9.719448 11.124021 13.085622 11.529204 9.238661 44 H 5.985826 7.000223 8.945391 8.242349 6.075954 45 H 4.836346 5.447341 7.241141 6.598913 4.561311 46 H 5.816725 6.899177 8.475784 6.380802 4.040718 47 H 5.393039 7.007452 8.908438 7.556028 5.157830 48 H 6.714309 8.125864 9.936807 8.085806 5.700257 41 42 43 44 45 41 H 0.000000 42 H 4.287892 0.000000 43 H 4.950475 2.518491 0.000000 44 H 4.475675 5.984617 4.538786 0.000000 45 H 4.538529 7.176820 6.087521 1.771955 0.000000 46 H 3.517971 6.435922 6.082678 4.762082 4.411314 47 H 4.911840 6.909355 6.005926 4.906926 4.853006 48 H 3.563882 5.172104 4.573751 4.424129 4.756252 46 47 48 46 H 0.000000 47 H 1.775961 0.000000 48 H 1.774635 1.771161 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2319106 0.0729734 0.0655472 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.4762218335 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4337656742 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-13308.chk" B after Tr= -0.000213 0.000007 0.000002 Rot= 1.000000 0.000000 -0.000003 0.000004 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 7.55D-15 for 3673. Iteration 1 A*A^-1 deviation from orthogonality is 2.54D-15 for 3611 3361. Iteration 1 A^-1*A deviation from unit magnitude is 7.33D-15 for 3673. Iteration 1 A^-1*A deviation from orthogonality is 1.94D-15 for 2459 2186. Error on total polarization charges = 0.01037 SCF Done: E(RwB97XD) = -1794.99735037 A.U. after 6 cycles NFock= 6 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 -0.000000938 0.000001393 0.000001056 2 9 0.000000341 0.000001508 0.000001855 3 9 -0.000001440 -0.000000493 -0.000000803 4 8 -0.000000843 -0.000001079 0.000001511 5 7 -0.000001490 -0.000002319 -0.000000303 6 7 0.000002500 0.000000823 -0.000001838 7 7 0.000001719 -0.000001999 0.000000871 8 7 -0.000000539 -0.000000553 -0.000000540 9 7 -0.000000653 -0.000002843 -0.000003355 10 6 0.000004806 -0.000002061 0.000000214 11 6 0.000001599 -0.000000430 0.000000113 12 6 0.000001604 -0.000000059 -0.000000779 13 6 -0.000000880 0.000001169 0.000001552 14 6 -0.000000432 0.000001573 -0.000000050 15 6 -0.000001673 0.000001014 0.000000765 16 6 0.000001594 0.000001974 0.000001454 17 6 0.000000062 0.000001660 0.000001252 18 6 0.000000135 0.000000932 -0.000000524 19 6 0.000001220 -0.000003012 0.000001659 20 6 -0.000000004 -0.000000119 0.000000136 21 6 0.000000332 -0.000000519 -0.000000653 22 6 0.000000218 -0.000000743 -0.000000409 23 6 -0.000000056 -0.000001873 -0.000002189 24 6 -0.000001527 -0.000001840 -0.000002103 25 6 -0.000000145 -0.000000538 -0.000000865 26 6 -0.000000608 0.000000770 0.000000073 27 6 -0.000000527 0.000000086 -0.000000839 28 6 -0.000001080 -0.000000137 -0.000000061 29 6 -0.000000812 0.000001111 0.000000409 30 6 -0.000000101 0.000001156 0.000000116 31 6 0.000000276 0.000001153 0.000001391 32 1 0.000002453 -0.000002470 -0.000000935 33 1 0.000001357 -0.000000181 -0.000000059 34 1 0.000000302 -0.000000097 -0.000001545 35 1 -0.000000329 0.000002236 0.000000806 36 1 0.000000403 0.000001291 0.000001034 37 1 0.000000954 0.000000168 0.000000164 38 1 0.000000951 -0.000001330 -0.000000348 39 1 -0.000000755 -0.000002289 -0.000001533 40 1 -0.000001219 -0.000000972 -0.000000690 41 1 -0.000001315 -0.000000375 -0.000000649 42 1 -0.000000838 0.000000689 0.000000341 43 1 -0.000000252 0.000001858 0.000001259 44 1 0.000000688 0.000001155 0.000000895 45 1 0.000001081 0.000000048 0.000000298 46 1 -0.000002085 0.000000921 0.000000139 47 1 -0.000002219 0.000001960 0.000000892 48 1 -0.000001834 0.000001682 0.000000812 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004806 RMS 0.000001295 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000002205 RMS 0.000000467 Search for a local minimum. Step number 121 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 43 42 45 44 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 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= -1.06D-08 DEPred=-1.09D-08 R= 9.73D-01 Trust test= 9.73D-01 RLast= 8.20D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 ITU= -1 0 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 -1 -1 0 -1 -1 ITU= 0 -1 -1 0 0 -1 0 0 -1 0 -1 -1 0 0 -1 -1 -1 -1 0 0 ITU= -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 1 -1 0 0 0 0 0 ITU= -1 0 0 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 0 -1 0 0 0 -1 Eigenvalues --- 0.00000 0.00120 0.00233 0.00354 0.00480 Eigenvalues --- 0.00571 0.00733 0.00872 0.00961 0.01132 Eigenvalues --- 0.01375 0.01482 0.01806 0.01872 0.01965 Eigenvalues --- 0.02041 0.02093 0.02113 0.02118 0.02144 Eigenvalues --- 0.02182 0.02207 0.02231 0.02246 0.02272 Eigenvalues --- 0.02310 0.02385 0.02470 0.02529 0.02691 Eigenvalues --- 0.02746 0.02794 0.03307 0.04093 0.04400 Eigenvalues --- 0.04690 0.04755 0.05226 0.05411 0.05488 Eigenvalues --- 0.05591 0.05800 0.05954 0.06112 0.06360 Eigenvalues --- 0.07396 0.08328 0.08382 0.09118 0.10960 Eigenvalues --- 0.11348 0.13079 0.14180 0.14512 0.14751 Eigenvalues --- 0.15156 0.15512 0.15548 0.15633 0.15818 Eigenvalues --- 0.15940 0.15983 0.16076 0.16558 0.16666 Eigenvalues --- 0.17353 0.17914 0.19352 0.19507 0.20198 Eigenvalues --- 0.21612 0.21748 0.22164 0.22233 0.22588 Eigenvalues --- 0.22768 0.23044 0.23221 0.23900 0.24407 Eigenvalues --- 0.24670 0.24933 0.25173 0.25745 0.27771 Eigenvalues --- 0.28193 0.28830 0.29652 0.29827 0.31058 Eigenvalues --- 0.31462 0.31898 0.32822 0.34206 0.34302 Eigenvalues --- 0.34464 0.34489 0.34772 0.34987 0.35438 Eigenvalues --- 0.35520 0.35528 0.35569 0.35611 0.35669 Eigenvalues --- 0.35773 0.36143 0.36258 0.37270 0.37395 Eigenvalues --- 0.37970 0.38827 0.39165 0.40379 0.41261 Eigenvalues --- 0.42153 0.42619 0.42896 0.43792 0.44651 Eigenvalues --- 0.45829 0.46269 0.46612 0.46937 0.47845 Eigenvalues --- 0.48325 0.48491 0.49720 0.50525 0.51117 Eigenvalues --- 0.52434 0.52703 0.53399 0.56062 0.58562 Eigenvalues --- 0.62361 0.63743 1.26560 Eigenvalue 1 is 1.89D-09 Eigenvector: D73 D37 D34 D38 D35 1 -0.27260 0.21920 0.21855 0.21238 0.21173 D74 D36 D33 D31 D32 1 -0.20517 0.18724 0.18659 0.17272 0.16590 En-DIIS/RFO-DIIS IScMMF= 0 using points: 121 120 119 118 117 RFO step: Lambda=-9.50171327D-11. DidBck=T Rises=F RFO-DIIS coefs: 0.03057 0.00362 0.65546 0.24736 0.06299 Iteration 1 RMS(Cart)= 0.00003141 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27539 0.00000 0.00000 0.00000 0.00000 3.27539 R2 3.24657 0.00000 0.00000 0.00000 0.00000 3.24657 R3 2.55986 0.00000 0.00000 0.00000 0.00000 2.55986 R4 2.54146 0.00000 0.00000 0.00000 0.00000 2.54146 R5 2.65406 0.00000 0.00000 0.00000 0.00000 2.65406 R6 1.84110 0.00000 0.00000 0.00000 0.00000 1.84110 R7 2.55558 0.00000 0.00000 0.00000 0.00000 2.55559 R8 2.54013 0.00000 0.00000 0.00000 0.00000 2.54013 R9 2.73568 0.00000 0.00000 0.00000 0.00000 2.73568 R10 2.49454 0.00000 0.00000 0.00000 0.00000 2.49454 R11 2.56897 0.00000 0.00000 0.00000 0.00000 2.56897 R12 2.49730 0.00000 0.00000 0.00000 0.00000 2.49730 R13 2.46222 0.00000 0.00000 0.00000 0.00000 2.46222 R14 2.60716 0.00000 0.00000 0.00000 0.00000 2.60716 R15 2.19182 0.00000 0.00000 0.00000 0.00000 2.19181 R16 2.04249 0.00000 0.00000 0.00000 0.00000 2.04249 R17 2.04180 0.00000 0.00000 0.00000 0.00000 2.04181 R18 2.93580 0.00000 0.00000 0.00000 -0.00001 2.93579 R19 2.06050 0.00000 0.00000 0.00000 0.00000 2.06050 R20 2.06040 0.00000 0.00000 0.00000 0.00000 2.06040 R21 2.95523 0.00000 0.00000 0.00000 0.00000 2.95522 R22 2.88413 0.00000 0.00000 0.00000 0.00000 2.88413 R23 2.90171 0.00000 0.00000 0.00000 0.00000 2.90171 R24 2.84683 0.00000 0.00000 0.00000 0.00000 2.84683 R25 2.06379 0.00000 0.00000 0.00000 0.00000 2.06379 R26 2.06364 0.00000 0.00000 0.00000 0.00000 2.06364 R27 2.06424 0.00000 0.00000 0.00000 0.00000 2.06424 R28 2.06410 0.00000 0.00000 0.00000 0.00000 2.06410 R29 2.58135 0.00000 0.00000 0.00000 0.00000 2.58135 R30 2.04049 0.00000 0.00000 0.00000 0.00000 2.04049 R31 2.78674 0.00000 0.00000 0.00000 0.00000 2.78674 R32 2.71258 0.00000 0.00000 0.00000 0.00001 2.71259 R33 2.64609 0.00000 0.00000 0.00000 0.00000 2.64609 R34 2.64535 0.00000 0.00000 0.00000 0.00000 2.64535 R35 2.61841 0.00000 0.00000 0.00000 0.00000 2.61841 R36 2.04922 0.00000 0.00000 0.00000 0.00000 2.04922 R37 2.64503 0.00000 0.00000 0.00000 0.00000 2.64503 R38 2.04820 0.00000 0.00000 0.00000 0.00000 2.04820 R39 2.64400 0.00000 0.00000 0.00000 0.00000 2.64400 R40 2.61939 0.00000 0.00000 0.00000 0.00000 2.61939 R41 2.04843 0.00000 0.00000 0.00000 0.00000 2.04843 R42 2.04765 0.00000 0.00000 0.00000 0.00000 2.04765 R43 2.63380 0.00000 0.00000 0.00000 0.00000 2.63380 R44 2.63595 0.00000 0.00000 0.00000 0.00000 2.63595 R45 2.61785 0.00000 0.00000 0.00000 0.00000 2.61785 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61717 0.00000 0.00000 0.00000 0.00000 2.61717 R48 2.62747 0.00000 0.00000 0.00000 0.00000 2.62746 R49 2.04688 0.00000 0.00000 0.00000 0.00000 2.04688 R50 2.61597 0.00000 0.00000 0.00000 0.00000 2.61597 R51 2.04730 0.00000 0.00000 0.00000 0.00000 2.04730 A1 1.56333 0.00000 0.00000 0.00000 0.00000 1.56333 A2 1.86063 0.00000 0.00000 0.00000 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Value Threshold Converged? Maximum Force 0.000002 0.000002 NO RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000165 0.000006 NO RMS Displacement 0.000031 0.000004 NO Predicted change in Energy=-1.454618D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992907 7.927684 6.677244 2 9 0 -2.007032 10.812336 2.835645 3 9 0 2.412023 9.469441 -0.000118 4 8 0 1.072978 8.393434 4.471209 5 7 0 1.117261 11.169688 5.084442 6 7 0 2.151760 10.906538 5.914764 7 7 0 2.699683 12.550823 4.462385 8 7 0 -0.511386 7.358198 6.486228 9 7 0 3.789809 4.281889 11.978579 10 6 0 3.071519 11.759303 5.503207 11 6 0 1.464098 12.145294 4.227288 12 6 0 -0.104887 10.396144 5.145307 13 6 0 -0.064489 9.169026 4.193428 14 6 0 -1.365206 8.319452 4.372162 15 6 0 -1.373776 7.104249 3.433534 16 6 0 -1.499389 7.859314 5.800360 17 6 0 -2.209265 7.235658 8.040537 18 6 0 -0.890947 7.007110 7.765330 19 6 0 2.997864 4.744248 11.268425 20 6 0 0.109688 6.428986 8.681395 21 6 0 -0.108399 6.398437 10.064218 22 6 0 0.832823 5.843592 10.916355 23 6 0 2.017521 5.316180 10.389616 24 6 0 2.251300 5.348959 9.010531 25 6 0 1.300616 5.902633 8.167338 26 6 0 0.062450 9.652386 2.751349 27 6 0 1.187974 9.325459 1.997128 28 6 0 1.313248 9.799678 0.701558 29 6 0 0.352929 10.600264 0.105796 30 6 0 -0.775611 10.932574 0.846852 31 6 0 -0.899277 10.457743 2.141285 32 1 0 4.042589 11.816628 5.974316 33 1 0 0.794643 12.524689 3.468789 34 1 0 0.904671 7.946528 5.320412 35 1 0 -2.219804 8.957047 4.135849 36 1 0 -2.757782 7.022037 8.945754 37 1 0 -1.011582 6.825542 10.485836 38 1 0 0.658230 5.825415 11.985908 39 1 0 3.170027 4.940485 8.605431 40 1 0 1.475443 5.924325 7.098186 41 1 0 1.961286 8.705440 2.430137 42 1 0 0.485431 10.953797 -0.909436 43 1 0 -1.558939 11.555846 0.432539 44 1 0 -0.946206 11.045180 4.900691 45 1 0 -0.210299 10.061444 6.177611 46 1 0 -0.494598 6.482336 3.614652 47 1 0 -2.270380 6.502889 3.599948 48 1 0 -1.365065 7.426661 2.389962 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.904187 0.000000 3 F 8.727969 5.419683 0.000000 4 O 4.649187 4.244127 4.789947 0.000000 5 N 5.471845 3.866005 5.515433 2.843520 0.000000 6 N 5.993542 5.175461 6.092521 3.092461 1.352358 7 N 7.660588 5.274636 5.430617 4.464318 2.190560 8 N 2.553184 5.243547 7.421345 2.764458 4.375495 9 N 9.348862 12.642917 13.126240 8.980344 10.105118 10 C 7.268901 5.814147 5.997081 4.048241 2.083778 11 C 6.607224 3.970162 5.092123 3.780069 1.344178 12 C 4.096436 3.020912 5.802501 2.419220 1.447660 13 C 4.035580 2.884010 4.879466 1.404470 2.488592 14 C 2.848911 2.997882 5.891245 2.441316 3.846275 15 C 3.717698 3.808988 5.631730 2.953874 5.045647 16 C 1.733262 4.215160 7.178941 2.944317 4.279950 17 C 1.718011 6.318578 9.539299 4.985346 5.939770 18 C 2.539611 6.326704 8.790613 4.078006 5.342950 19 C 8.191615 11.531802 12.233181 7.951345 9.113977 20 C 3.986078 7.607040 9.482288 4.744750 6.035522 21 C 4.704315 8.679838 10.820095 6.054537 7.004659 22 C 6.078628 9.902074 11.610773 6.935365 7.903127 23 C 6.760625 10.171884 11.196061 6.737150 7.951031 24 C 6.292516 9.279606 9.909390 5.591307 7.112040 25 C 4.975495 7.966973 8.981352 4.462878 6.105714 26 C 5.265211 2.373887 3.622780 2.358823 2.976266 27 C 6.429387 3.622426 2.346917 2.646313 3.596900 28 C 7.599747 4.074808 1.344884 4.030573 4.596195 29 C 7.843547 3.614756 2.351563 4.944229 5.069060 30 C 6.923817 2.342254 3.608203 4.795881 4.647189 31 C 5.599947 1.354619 4.065348 3.685066 3.638058 32 H 8.069460 6.888960 6.622831 4.774534 3.125372 33 H 6.765514 3.344011 4.897323 4.260233 2.133177 34 H 4.127041 4.781729 5.735801 0.974268 3.238771 35 H 2.848853 2.275500 6.230779 3.357461 4.114804 36 H 2.453899 7.229344 10.618159 6.047893 6.865034 37 H 4.432351 8.683943 11.343126 6.555869 7.251112 38 H 6.777334 10.756408 12.649883 7.952198 8.740835 39 H 7.114986 9.724762 9.754050 5.780334 7.444070 40 H 4.914956 7.361354 7.989428 3.627601 5.630035 41 H 6.571670 4.511207 2.587084 2.247757 3.718902 42 H 8.877719 4.500890 2.596522 5.987654 6.030953 43 H 7.363162 2.555095 4.506531 5.765301 5.380648 44 H 4.130848 2.333234 6.146429 3.360553 2.075370 45 H 3.541959 3.867922 6.737312 2.709403 2.045883 46 H 4.208331 4.652226 5.517047 2.615967 5.170072 47 H 3.467252 4.384614 6.609524 3.938439 5.954733 48 H 4.613207 3.474701 4.914451 3.348178 5.237597 6 7 8 9 10 6 N 0.000000 7 N 2.261260 0.000000 8 N 4.473214 6.431973 0.000000 9 N 9.129021 11.227503 7.624295 0.000000 10 C 1.320054 1.359440 5.759624 9.917565 0.000000 11 C 2.203399 1.321513 5.649923 11.283819 2.088243 12 C 2.438241 3.602032 3.345509 9.962248 3.475031 13 C 3.300562 4.376019 2.955630 9.967362 4.273125 14 C 4.630517 5.868217 2.474327 10.036616 5.726810 15 C 5.748331 6.878719 3.182318 10.375265 6.761191 16 C 4.757053 6.436819 1.302951 8.885042 6.015929 17 C 6.083816 8.071675 2.305143 7.760272 7.401897 18 C 5.280928 7.384770 1.379649 6.862053 6.587994 19 C 8.206790 10.361163 6.482050 1.159858 9.080427 20 C 5.645598 7.873056 2.463316 5.387461 6.876452 21 C 6.530641 8.781670 3.726332 4.831209 7.723573 22 C 7.238020 9.493464 4.871032 3.508704 8.325237 23 C 7.162013 9.377498 5.079532 2.595297 8.154860 24 C 6.362419 8.529568 4.247538 3.509267 7.352999 25 C 5.553162 7.738379 2.868475 4.832023 6.673401 26 C 3.993158 4.275931 4.420623 11.308281 4.589805 27 C 4.333194 4.331943 5.187482 11.482008 4.665182 28 C 5.394975 4.861566 6.538541 12.796505 5.476082 29 C 6.088818 5.319004 7.208880 13.881534 6.153547 30 C 5.852684 5.269581 6.681957 13.747364 6.096353 31 C 4.873334 4.766655 5.351278 12.526015 5.363188 32 H 2.099296 2.151366 6.393617 9.637808 1.080837 33 H 3.231558 2.148742 6.123993 12.220118 3.147830 34 H 3.266519 5.015756 1.926261 8.129255 4.389292 35 H 5.106430 6.101083 3.316518 10.930735 6.141694 36 H 6.955563 8.969504 3.347919 7.718639 8.262782 37 H 6.896083 9.101335 4.065806 5.634875 8.114203 38 H 8.056503 10.295730 5.827856 3.491320 9.113748 39 H 6.623470 8.677748 4.887653 3.492278 7.491981 40 H 5.165302 7.235793 2.525465 5.645540 6.256068 41 H 4.125983 4.411602 4.937717 10.681013 4.472410 42 H 7.024855 6.025767 8.283588 14.884024 6.961226 43 H 6.651743 5.946890 7.440751 14.657100 6.869804 44 H 3.262662 3.968826 4.036934 10.875130 4.124937 45 H 2.522418 4.196070 2.737414 9.113471 3.756044 46 H 5.645112 6.910038 3.002227 9.651600 6.643057 47 H 6.656262 7.875458 3.486578 10.576397 7.732280 48 H 6.074689 6.861061 4.184836 11.331544 6.938829 11 12 13 14 15 11 C 0.000000 12 C 2.522696 0.000000 13 C 3.346027 1.553553 0.000000 14 C 4.760568 2.549276 1.563837 0.000000 15 C 5.839152 3.921329 2.560268 1.535517 0.000000 16 C 5.443016 2.968036 2.521213 1.506479 2.487521 17 C 7.220733 4.774876 4.810221 3.917144 4.683992 18 C 6.668201 4.355223 4.256219 3.668890 4.359704 19 C 10.329836 8.891769 8.888883 8.909371 9.277195 20 C 7.372222 5.318675 5.261179 4.931396 5.495151 21 C 8.340795 6.338561 6.491862 6.137537 6.787144 22 C 9.211600 7.410130 7.553902 7.334008 7.902591 23 C 9.215061 7.603514 7.587617 7.528096 7.942617 24 C 8.348010 6.779798 6.569648 6.589189 6.879325 25 C 7.383870 5.594618 5.322105 5.229816 5.568227 26 C 3.218323 2.512412 1.526218 2.538099 3.003518 27 C 3.605735 3.567757 2.533154 3.629265 3.682336 28 C 4.237386 4.702529 3.806446 4.778966 4.684990 29 C 4.539660 5.064379 4.351024 5.133807 5.126156 30 C 4.232533 4.383417 3.849074 4.427623 4.658841 31 C 3.575580 3.107893 2.562997 3.125091 3.625049 32 H 3.131892 4.461679 5.200908 6.636368 7.615714 33 H 1.080477 2.854920 3.538882 4.813008 5.838189 34 H 4.374644 2.655276 1.924543 2.488090 3.075884 35 H 4.872824 2.750070 2.166480 1.092113 2.154499 36 H 8.144688 5.732874 5.869241 4.953816 5.683906 37 H 8.578937 6.487876 6.781098 6.303477 7.067094 38 H 10.039247 8.262429 8.510276 8.263391 8.882993 39 H 8.601604 7.243047 6.914363 7.064440 7.216407 40 H 6.851470 5.129166 4.619209 4.608375 4.789566 41 H 3.912741 3.807847 2.725412 3.871175 3.833179 42 H 5.363151 6.108958 5.433879 6.185459 6.094018 43 H 4.887364 5.066494 4.698359 5.102196 5.371868 44 H 2.733731 1.090368 2.190343 2.807935 4.226855 45 H 3.309047 1.090315 2.180516 2.761882 4.198647 46 H 6.023363 4.220507 2.781776 2.169510 1.092032 47 H 6.795337 4.715393 3.510905 2.171533 1.092349 48 H 5.800468 4.242383 2.824858 2.173981 1.092277 16 17 18 19 20 16 C 0.000000 17 C 2.431309 0.000000 18 C 2.226559 1.365993 0.000000 19 C 7.734899 6.613666 5.702198 0.000000 20 C 3.596572 2.537512 1.474677 4.227603 0.000000 21 C 4.716938 3.034776 2.503547 3.719587 1.400248 22 C 5.972919 4.411630 3.775462 2.453551 2.420879 23 C 6.316444 5.202720 4.266768 1.435438 2.792164 24 C 5.538479 4.939349 3.764798 2.453797 2.421010 25 C 4.155865 3.756634 2.486851 3.720114 1.399861 26 C 3.866641 6.243138 5.748604 10.258998 6.749665 27 C 4.882220 7.240946 6.555060 10.498578 7.364216 28 C 6.137891 8.534805 7.909095 11.834440 8.745737 29 C 6.585738 8.991414 8.551400 12.879941 9.539372 30 C 5.874183 8.214114 7.955370 12.694238 9.079985 31 C 4.527781 6.848290 6.598244 11.451481 7.747382 32 H 6.812056 8.021236 7.118916 8.895931 7.198796 33 H 5.697765 7.609086 7.193411 11.234935 8.049721 34 H 2.453052 4.195357 3.175591 7.072122 3.772418 35 H 2.120050 4.267303 4.329116 9.790065 5.699089 36 H 3.489712 1.079779 2.208777 6.611398 2.940065 37 H 4.822896 2.753566 2.729225 4.584746 2.161136 38 H 6.859524 5.077132 4.648616 2.675368 3.403675 39 H 6.179921 5.875688 4.633381 2.675759 3.403980 40 H 3.778645 4.023020 2.686504 4.593609 2.150935 41 H 4.904141 7.143553 6.283617 9.740681 6.905714 42 H 7.650927 10.059222 9.629243 13.898601 10.611274 43 H 6.517775 8.773174 8.654885 13.585976 9.854574 44 H 3.356361 5.095725 4.951285 9.788027 6.059529 45 H 2.579428 3.930830 3.509001 8.030023 4.423356 46 H 2.771821 4.805834 4.202453 8.590605 5.102930 47 H 2.697429 4.501057 4.416728 9.468514 5.611710 48 H 3.440356 5.716481 5.412523 10.249761 6.538531 21 22 23 24 25 21 C 0.000000 22 C 1.385601 0.000000 23 C 2.407634 1.399689 0.000000 24 C 2.789237 2.426707 1.399143 0.000000 25 C 2.414395 2.789160 2.407571 1.386120 0.000000 26 C 8.005962 9.042550 8.998228 7.904929 6.702734 27 C 8.679055 9.581344 9.337897 8.132099 7.056906 28 C 10.062252 10.964648 10.698421 9.472480 8.421697 29 C 10.818426 11.820508 11.681154 10.510677 9.378396 30 C 10.293853 11.396478 11.419712 10.343337 9.121433 31 C 8.937356 10.064413 10.147825 9.122081 7.867774 32 H 7.957059 8.390679 8.114899 7.366007 6.877725 33 H 9.046885 10.005236 10.067565 9.182802 8.135355 34 H 5.091817 5.978468 5.818419 4.709326 3.526935 35 H 6.793384 8.061476 8.385728 7.534693 6.162443 36 H 2.942630 4.261977 5.272401 5.281504 4.281307 37 H 1.084398 2.133402 3.385691 3.873399 3.401978 38 H 2.146850 1.083862 2.157578 3.408482 3.872996 39 H 3.873211 3.408591 2.157019 1.083982 2.147638 40 H 3.395687 3.872712 3.390752 2.142444 1.083569 41 H 8.239239 9.026600 8.651217 7.392676 6.419322 42 H 11.896429 12.887366 12.720007 11.529885 10.419530 43 H 11.021442 12.176238 12.282828 11.252791 9.998149 44 H 6.996868 8.149214 8.469559 7.717628 6.493458 45 H 5.341696 6.429158 6.724708 6.024319 4.851555 46 H 6.461664 7.448820 7.319208 6.159547 4.928063 47 H 6.817027 7.974607 8.117509 7.145037 5.828668 48 H 7.844149 8.946296 8.938148 7.824761 6.542675 26 27 28 29 30 26 C 0.000000 27 C 1.393749 0.000000 28 C 2.405792 1.385308 0.000000 29 C 2.825208 2.428901 1.384949 0.000000 30 C 2.443018 2.785968 2.380734 1.390394 0.000000 31 C 1.394882 2.378963 2.720501 2.394065 1.384310 32 H 5.559943 5.492975 6.270515 7.037944 7.091368 33 H 3.049746 3.543383 3.918188 3.899775 3.446024 34 H 3.196775 3.609145 4.993486 5.876985 5.634941 35 H 2.758445 4.040149 4.998684 5.055734 4.099501 36 H 7.296786 8.316137 9.604964 10.031205 9.209425 37 H 8.304629 9.118431 10.487249 11.129045 10.480143 38 H 10.013877 10.597484 11.981668 12.807398 12.337648 39 H 8.131993 8.174729 9.462060 10.593060 10.567343 40 H 5.898303 6.137683 7.480743 8.486340 8.320396 41 H 2.146034 1.081634 2.145995 3.402900 3.867496 42 H 3.908188 3.404873 2.147690 1.083161 2.162226 43 H 3.410123 3.868862 3.377270 2.162207 1.083386 44 H 2.752622 3.992849 4.928399 4.987656 4.058989 45 H 3.461356 4.469147 5.690067 6.121641 5.430970 46 H 3.332388 3.678421 4.770658 5.476102 5.248267 47 H 4.010180 4.743010 5.666733 5.989935 5.425494 48 H 2.668755 3.205895 3.956675 4.270910 3.875574 31 32 33 34 35 31 C 0.000000 32 H 6.400057 0.000000 33 H 2.983940 4.162711 0.000000 34 H 4.434780 5.025115 4.939652 0.000000 35 H 2.823857 7.125639 4.718043 3.490943 0.000000 36 H 7.845949 8.835303 8.537918 5.235585 5.212376 37 H 9.101485 8.414831 9.218550 5.622298 6.806279 38 H 10.990946 9.137163 10.836983 6.999192 8.928248 39 H 9.422555 7.413870 9.462964 4.995946 8.072187 40 H 7.124749 6.524765 7.563122 2.752375 5.623850 41 H 3.367020 5.154853 4.126319 3.169554 4.522641 42 H 3.386795 7.796402 4.661777 6.930399 6.063020 43 H 2.135602 7.883934 3.961922 6.556512 4.572199 44 H 2.821631 5.160996 2.696265 3.633670 2.562681 45 H 4.113839 4.605328 3.796735 2.539845 3.070276 46 H 4.258924 7.389773 6.180084 2.647911 3.061401 47 H 4.432662 8.586444 6.758228 3.889093 2.512496 48 H 3.076729 7.833398 5.640753 3.742928 2.474022 36 37 38 39 40 36 H 0.000000 37 H 2.336595 0.000000 38 H 4.726900 2.457386 0.000000 39 H 6.291867 4.957340 4.303470 0.000000 40 H 4.747491 4.298099 4.956556 2.472113 0.000000 41 H 8.219289 8.790122 10.065052 7.332816 5.455394 42 H 11.095131 12.212115 13.878763 11.571502 9.507771 43 H 9.719438 11.124034 13.085641 11.529192 9.238634 44 H 5.985819 7.000247 8.945416 8.242316 6.075898 45 H 4.836350 5.447377 7.241174 6.598873 4.561243 46 H 5.816694 6.899147 8.475759 6.380804 4.040724 47 H 5.393024 7.007433 8.908426 7.556056 5.157867 48 H 6.714297 8.125852 9.936795 8.085802 5.700252 41 42 43 44 45 41 H 0.000000 42 H 4.287890 0.000000 43 H 4.950474 2.518493 0.000000 44 H 4.475660 5.984606 4.538788 0.000000 45 H 4.538511 7.176807 6.087521 1.771954 0.000000 46 H 3.518044 6.435976 6.082694 4.762079 4.411303 47 H 4.911892 6.909386 6.005914 4.906911 4.852998 48 H 3.563917 5.172141 4.573757 4.424125 4.756243 46 47 48 46 H 0.000000 47 H 1.775962 0.000000 48 H 1.774635 1.771162 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2319117 0.0729733 0.0655470 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.4768484834 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4343922823 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-13308.chk" B after Tr= 0.000003 0.000000 -0.000003 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 6.77D-15 for 919. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 3666 3557. Iteration 1 A^-1*A deviation from unit magnitude is 6.99D-15 for 919. Iteration 1 A^-1*A deviation from orthogonality is 2.19D-15 for 3662 3566. Error on total polarization charges = 0.01037 SCF Done: E(RwB97XD) = -1794.99735037 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 -0.000000077 0.000001920 0.000001189 2 9 0.000000553 0.000001764 0.000001427 3 9 -0.000001525 -0.000000549 -0.000000667 4 8 -0.000000337 -0.000000263 -0.000000975 5 7 0.000001111 -0.000000820 0.000000297 6 7 0.000001135 -0.000000862 -0.000000849 7 7 0.000002628 -0.000001099 -0.000000083 8 7 -0.000000729 0.000000329 0.000000274 9 7 0.000000175 -0.000003159 -0.000001739 10 6 0.000002355 -0.000001596 -0.000000708 11 6 0.000001646 -0.000001146 -0.000000019 12 6 0.000001017 0.000000803 0.000000553 13 6 -0.000000114 0.000000287 0.000000065 14 6 -0.000000506 0.000001398 0.000000227 15 6 -0.000001767 0.000001487 0.000000433 16 6 -0.000000098 0.000001060 0.000001010 17 6 0.000000425 0.000001396 0.000000915 18 6 0.000000032 0.000000284 -0.000000019 19 6 -0.000000723 -0.000002324 -0.000001966 20 6 -0.000000142 -0.000000302 -0.000000401 21 6 0.000000466 -0.000000123 -0.000000082 22 6 0.000000558 -0.000001074 -0.000000427 23 6 0.000000383 -0.000001913 -0.000001255 24 6 -0.000000519 -0.000001560 -0.000000982 25 6 -0.000000558 -0.000001208 -0.000000752 26 6 -0.000000422 0.000000414 0.000000360 27 6 -0.000001111 -0.000000072 0.000000002 28 6 -0.000000853 0.000000216 -0.000000467 29 6 -0.000000848 0.000000552 0.000000215 30 6 -0.000000414 0.000001340 0.000001036 31 6 0.000000066 0.000001476 0.000000690 32 1 0.000002327 -0.000002471 -0.000001054 33 1 0.000001713 0.000000055 0.000000468 34 1 -0.000000440 -0.000000351 0.000000027 35 1 -0.000000175 0.000001657 0.000001117 36 1 0.000000339 0.000001385 0.000001123 37 1 0.000000874 0.000000020 0.000000273 38 1 0.000000899 -0.000001127 -0.000000525 39 1 -0.000001103 -0.000002269 -0.000001631 40 1 -0.000001004 -0.000001058 -0.000000730 41 1 -0.000001014 -0.000000679 -0.000000493 42 1 -0.000000984 0.000000834 0.000000244 43 1 -0.000000063 0.000001874 0.000001252 44 1 0.000001269 0.000000881 0.000000976 45 1 0.000001422 0.000000445 0.000000236 46 1 -0.000001955 0.000000689 0.000000031 47 1 -0.000002012 0.000001967 0.000000751 48 1 -0.000001901 0.000001489 0.000000633 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003159 RMS 0.000001097 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000000571 RMS 0.000000141 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 43 42 45 44 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 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= -2.50D-10 DEPred=-1.45D-10 R= 1.72D+00 Trust test= 1.72D+00 RLast= 1.42D-04 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 0 ITU= -1 -1 0 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 -1 -1 0 -1 ITU= -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 -1 0 0 -1 -1 -1 -1 0 ITU= 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 1 -1 0 0 0 0 ITU= 0 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 0 -1 0 0 0 Eigenvalues --- 0.00000 0.00214 0.00263 0.00414 0.00475 Eigenvalues --- 0.00659 0.00876 0.00985 0.01360 0.01484 Eigenvalues --- 0.01729 0.01844 0.01882 0.01932 0.01976 Eigenvalues --- 0.02009 0.02088 0.02131 0.02151 0.02173 Eigenvalues --- 0.02196 0.02230 0.02247 0.02257 0.02306 Eigenvalues --- 0.02346 0.02380 0.02432 0.02667 0.02762 Eigenvalues --- 0.02779 0.03281 0.03467 0.04062 0.04262 Eigenvalues --- 0.04608 0.04804 0.05255 0.05418 0.05509 Eigenvalues --- 0.05581 0.05868 0.06148 0.06250 0.06876 Eigenvalues --- 0.08080 0.08461 0.09190 0.09469 0.11037 Eigenvalues --- 0.11888 0.12712 0.13686 0.14427 0.14682 Eigenvalues --- 0.15069 0.15427 0.15530 0.15711 0.15800 Eigenvalues --- 0.15959 0.16009 0.16071 0.16382 0.16720 Eigenvalues --- 0.17532 0.18006 0.19425 0.20204 0.21491 Eigenvalues --- 0.21665 0.21996 0.22151 0.22339 0.22703 Eigenvalues --- 0.22992 0.23380 0.24155 0.24426 0.24497 Eigenvalues --- 0.24961 0.25120 0.25812 0.26934 0.28568 Eigenvalues --- 0.28947 0.29227 0.29646 0.30255 0.31347 Eigenvalues --- 0.32701 0.33025 0.33670 0.34256 0.34458 Eigenvalues --- 0.34469 0.34589 0.34864 0.34905 0.35475 Eigenvalues --- 0.35523 0.35556 0.35595 0.35645 0.35708 Eigenvalues --- 0.35867 0.36159 0.36478 0.37287 0.37375 Eigenvalues --- 0.38063 0.38919 0.40381 0.40872 0.41766 Eigenvalues --- 0.42712 0.43428 0.43571 0.44463 0.44502 Eigenvalues --- 0.45868 0.46063 0.46850 0.47422 0.47695 Eigenvalues --- 0.48477 0.48700 0.49545 0.50782 0.51372 Eigenvalues --- 0.52738 0.53154 0.53804 0.56550 0.58972 Eigenvalues --- 0.62309 0.64857 1.27033 Eigenvalue 1 is 6.20D-08 Eigenvector: A85 D22 D93 D9 D94 1 -0.28528 -0.20069 -0.19714 -0.19173 -0.18915 D20 D68 D105 D66 D47 1 0.18535 0.16135 -0.15225 0.15147 -0.14999 En-DIIS/RFO-DIIS IScMMF= 0 using points: 122 121 120 119 118 RFO step: Lambda=-1.05263851D-11. DidBck=T Rises=F RFO-DIIS coefs: 0.19655 0.04978 0.00299 0.59156 0.15912 Iteration 1 RMS(Cart)= 0.00001700 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27539 0.00000 0.00000 0.00000 0.00000 3.27539 R2 3.24657 0.00000 0.00000 0.00000 0.00000 3.24657 R3 2.55986 0.00000 0.00000 0.00000 0.00000 2.55986 R4 2.54146 0.00000 0.00000 0.00000 0.00000 2.54147 R5 2.65406 0.00000 0.00000 0.00000 0.00000 2.65407 R6 1.84110 0.00000 0.00000 0.00000 0.00000 1.84110 R7 2.55559 0.00000 0.00000 0.00000 0.00000 2.55558 R8 2.54013 0.00000 0.00000 0.00000 0.00000 2.54013 R9 2.73568 0.00000 0.00000 0.00000 0.00000 2.73568 R10 2.49454 0.00000 0.00000 0.00000 0.00000 2.49454 R11 2.56897 0.00000 0.00000 0.00000 0.00000 2.56897 R12 2.49730 0.00000 0.00000 0.00000 0.00000 2.49730 R13 2.46222 0.00000 0.00000 0.00000 0.00000 2.46222 R14 2.60716 0.00000 0.00000 0.00000 0.00000 2.60716 R15 2.19181 0.00000 0.00000 0.00000 0.00000 2.19182 R16 2.04249 0.00000 0.00000 0.00000 0.00000 2.04249 R17 2.04181 0.00000 0.00000 0.00000 0.00000 2.04181 R18 2.93579 0.00000 0.00000 0.00000 0.00001 2.93580 R19 2.06050 0.00000 0.00000 0.00000 0.00000 2.06050 R20 2.06040 0.00000 0.00000 0.00000 0.00000 2.06040 R21 2.95522 0.00000 0.00000 -0.00001 -0.00001 2.95522 R22 2.88413 0.00000 0.00000 0.00000 0.00000 2.88413 R23 2.90171 0.00000 0.00000 0.00000 0.00000 2.90171 R24 2.84683 0.00000 0.00000 0.00000 0.00000 2.84683 R25 2.06379 0.00000 0.00000 0.00000 0.00000 2.06379 R26 2.06364 0.00000 0.00000 0.00000 0.00000 2.06364 R27 2.06424 0.00000 0.00000 0.00000 0.00000 2.06424 R28 2.06410 0.00000 0.00000 0.00000 0.00000 2.06410 R29 2.58135 0.00000 0.00000 0.00000 0.00000 2.58135 R30 2.04049 0.00000 0.00000 0.00000 0.00000 2.04049 R31 2.78674 0.00000 0.00000 0.00000 0.00000 2.78673 R32 2.71259 0.00000 0.00000 0.00000 0.00000 2.71258 R33 2.64609 0.00000 0.00000 0.00000 0.00000 2.64608 R34 2.64535 0.00000 0.00000 0.00000 0.00000 2.64535 R35 2.61841 0.00000 0.00000 0.00000 0.00000 2.61841 R36 2.04922 0.00000 0.00000 0.00000 0.00000 2.04922 R37 2.64503 0.00000 0.00000 0.00000 0.00000 2.64503 R38 2.04820 0.00000 0.00000 0.00000 0.00000 2.04820 R39 2.64400 0.00000 0.00000 0.00000 0.00000 2.64400 R40 2.61939 0.00000 0.00000 0.00000 0.00000 2.61939 R41 2.04843 0.00000 0.00000 0.00000 0.00000 2.04843 R42 2.04765 0.00000 0.00000 0.00000 0.00000 2.04765 R43 2.63380 0.00000 0.00000 0.00000 0.00000 2.63380 R44 2.63595 0.00000 0.00000 0.00000 0.00000 2.63595 R45 2.61785 0.00000 0.00000 0.00000 0.00000 2.61785 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61717 0.00000 0.00000 0.00000 0.00000 2.61717 R48 2.62746 0.00000 0.00000 0.00000 0.00000 2.62747 R49 2.04688 0.00000 0.00000 0.00000 0.00000 2.04688 R50 2.61597 0.00000 0.00000 0.00000 0.00000 2.61597 R51 2.04730 0.00000 0.00000 0.00000 0.00000 2.04730 A1 1.56333 0.00000 0.00000 0.00000 0.00000 1.56332 A2 1.86063 0.00000 0.00000 -0.00001 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-3.11603 D88 0.01591 0.00000 0.00000 0.00000 0.00000 0.01590 D89 3.13798 0.00000 0.00000 0.00001 0.00001 3.13799 D90 0.00040 0.00000 0.00000 0.00000 0.00000 0.00041 D91 0.00603 0.00000 0.00000 0.00001 0.00001 0.00604 D92 -3.13154 0.00000 0.00000 0.00000 0.00000 -3.13154 D93 -3.14159 0.00000 0.00000 -0.00002 -0.00002 3.14158 D94 0.00317 0.00000 0.00000 -0.00002 -0.00001 0.00315 D95 -0.00402 0.00000 0.00000 -0.00001 -0.00001 -0.00403 D96 3.14074 0.00000 0.00000 -0.00001 -0.00001 3.14073 D97 -0.00002 0.00000 0.00000 0.00001 0.00001 -0.00001 D98 -3.13507 0.00000 0.00000 0.00000 0.00000 -3.13507 D99 3.13841 0.00000 0.00000 0.00001 0.00001 3.13841 D100 0.00335 0.00000 0.00000 0.00000 0.00000 0.00335 D101 -3.10965 0.00000 0.00000 0.00000 0.00000 -3.10965 D102 0.02720 0.00000 0.00000 0.00000 0.00000 0.02720 D103 0.00176 0.00000 0.00000 0.00000 0.00000 0.00176 D104 3.13861 0.00000 0.00000 0.00000 0.00000 3.13861 D105 -0.02215 0.00000 0.00000 -0.00001 -0.00001 -0.02216 D106 3.10872 0.00000 0.00000 -0.00001 0.00000 3.10871 D107 -3.13280 0.00000 0.00000 -0.00001 -0.00001 -3.13281 D108 -0.00194 0.00000 0.00000 0.00000 0.00000 -0.00194 D109 3.13917 0.00000 0.00000 0.00000 0.00000 3.13917 D110 -0.00043 0.00000 0.00000 0.00000 0.00000 -0.00043 D111 0.00235 0.00000 0.00000 0.00000 0.00001 0.00236 D112 -3.13725 0.00000 0.00000 0.00000 0.00000 -3.13725 D113 -3.14043 0.00000 0.00000 0.00000 0.00000 -3.14043 D114 0.00062 0.00000 0.00000 0.00000 0.00000 0.00062 D115 -0.00083 0.00000 0.00000 0.00000 0.00000 -0.00083 D116 3.14022 0.00000 0.00000 0.00000 0.00000 3.14022 D117 0.00069 0.00000 0.00000 0.00000 0.00000 0.00069 D118 3.14116 0.00000 0.00000 0.00001 0.00000 3.14117 D119 -3.14036 0.00000 0.00000 0.00000 0.00000 -3.14036 D120 0.00012 0.00000 0.00000 0.00000 0.00001 0.00012 D121 3.13176 0.00000 0.00000 0.00001 0.00001 3.13177 D122 0.00072 0.00000 0.00000 0.00000 0.00000 0.00072 D123 -0.00873 0.00000 0.00000 0.00000 0.00000 -0.00873 D124 -3.13978 0.00000 0.00000 0.00000 0.00000 -3.13978 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000114 0.000006 NO RMS Displacement 0.000017 0.000004 NO Predicted change in Energy=-2.058301D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992910 7.927672 6.677246 2 9 0 -2.007033 10.812331 2.835647 3 9 0 2.412033 9.469437 -0.000101 4 8 0 1.072975 8.393431 4.471218 5 7 0 1.117256 11.169699 5.084440 6 7 0 2.151767 10.906555 5.914748 7 7 0 2.699669 12.550830 4.462349 8 7 0 -0.511388 7.358182 6.486221 9 7 0 3.789800 4.281899 11.978594 10 6 0 3.071523 11.759308 5.503162 11 6 0 1.464080 12.145297 4.227273 12 6 0 -0.104886 10.396149 5.145319 13 6 0 -0.064491 9.169028 4.193439 14 6 0 -1.365207 8.319458 4.372166 15 6 0 -1.373786 7.104261 3.433531 16 6 0 -1.499393 7.859307 5.800360 17 6 0 -2.209265 7.235634 8.040531 18 6 0 -0.890946 7.007091 7.765322 19 6 0 2.997850 4.744243 11.268436 20 6 0 0.109691 6.428974 8.681387 21 6 0 -0.108396 6.398442 10.064210 22 6 0 0.832825 5.843600 10.916352 23 6 0 2.017521 5.316181 10.389618 24 6 0 2.251303 5.348953 9.010535 25 6 0 1.300618 5.902616 8.167335 26 6 0 0.062452 9.652386 2.751360 27 6 0 1.187978 9.325456 1.997143 28 6 0 1.313257 9.799678 0.701575 29 6 0 0.352944 10.600266 0.105809 30 6 0 -0.775598 10.932579 0.846861 31 6 0 -0.899272 10.457747 2.141294 32 1 0 4.042602 11.816634 5.974256 33 1 0 0.794617 12.524692 3.468782 34 1 0 0.904655 7.946526 5.320421 35 1 0 -2.219802 8.957061 4.135862 36 1 0 -2.757776 7.022008 8.945750 37 1 0 -1.011579 6.825550 10.485822 38 1 0 0.658230 5.825429 11.985904 39 1 0 3.170032 4.940480 8.605440 40 1 0 1.475448 5.924302 7.098183 41 1 0 1.961287 8.705435 2.430157 42 1 0 0.485450 10.953801 -0.909421 43 1 0 -1.558926 11.555850 0.432546 44 1 0 -0.946211 11.045181 4.900709 45 1 0 -0.210285 10.061451 6.177625 46 1 0 -0.494612 6.482340 3.614646 47 1 0 -2.270393 6.502905 3.599938 48 1 0 -1.365069 7.426676 2.389959 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.904191 0.000000 3 F 8.727967 5.419684 0.000000 4 O 4.649183 4.244128 4.789944 0.000000 5 N 5.471858 3.866001 5.515424 2.843531 0.000000 6 N 5.993567 5.175458 6.092494 3.092469 1.352357 7 N 7.660601 5.274617 5.430578 4.464323 2.190559 8 N 2.553186 5.243547 7.421331 2.764449 4.375515 9 N 9.348856 12.642915 13.126231 8.980341 10.105130 10 C 7.268924 5.814133 5.997028 4.048238 2.083777 11 C 6.607229 3.970144 5.092105 3.780075 1.344178 12 C 4.096445 3.020920 5.802502 2.419225 1.447659 13 C 4.035579 2.884010 4.879466 1.404472 2.488593 14 C 2.848913 2.997874 5.891240 2.441313 3.846274 15 C 3.717695 3.808969 5.631724 2.953878 5.045650 16 C 1.733262 4.215160 7.178935 2.944313 4.279963 17 C 1.718011 6.318582 9.539289 4.985337 5.939788 18 C 2.539612 6.326705 8.790598 4.077995 5.342968 19 C 8.191608 11.531802 12.233174 7.951344 9.113996 20 C 3.986076 7.607037 9.482269 4.744737 6.035536 21 C 4.704306 8.679825 10.820071 6.054517 7.004657 22 C 6.078619 9.902064 11.610751 6.935348 7.903127 23 C 6.760622 10.171882 11.196046 6.737143 7.951042 24 C 6.292519 9.279610 9.909378 5.591305 7.112058 25 C 4.975500 7.966979 8.981340 4.462876 6.105737 26 C 5.265212 2.373889 3.622780 2.358821 2.976258 27 C 6.429385 3.622428 2.346918 2.646308 3.596894 28 C 7.599745 4.074807 1.344886 4.030568 4.596182 29 C 7.843550 3.614758 2.351561 4.944226 5.069043 30 C 6.923823 2.342255 3.608202 4.795880 4.647171 31 C 5.599952 1.354618 4.065350 3.685066 3.638045 32 H 8.069488 6.888946 6.622766 4.774529 3.125371 33 H 6.765515 3.343992 4.897322 4.260244 2.133179 34 H 4.127026 4.781722 5.735799 0.974269 3.238785 35 H 2.848854 2.275490 6.230780 3.357458 4.114793 36 H 2.453900 7.229351 10.618148 6.047882 6.865051 37 H 4.432335 8.683924 11.343097 6.555843 7.251104 38 H 6.777322 10.756394 12.649859 7.952179 8.740831 39 H 7.114991 9.724770 9.754042 5.780338 7.444092 40 H 4.914967 7.361367 7.989419 3.627606 5.630067 41 H 6.571663 4.511208 2.587088 2.247750 3.718899 42 H 8.877723 4.500891 2.596521 5.987651 6.030934 43 H 7.363169 2.555095 4.506531 5.765299 5.380630 44 H 4.130850 2.333247 6.146439 3.360558 2.075369 45 H 3.541982 3.867937 6.737309 2.709404 2.045881 46 H 4.208324 4.652212 5.517040 2.615972 5.170082 47 H 3.467249 4.384593 6.609517 3.938443 5.954736 48 H 4.613209 3.474682 4.914444 3.348180 5.237594 6 7 8 9 10 6 N 0.000000 7 N 2.261260 0.000000 8 N 4.473246 6.431993 0.000000 9 N 9.129045 11.227535 7.624297 0.000000 10 C 1.320054 1.359439 5.759650 9.917600 0.000000 11 C 2.203399 1.321514 5.649937 11.283837 2.088242 12 C 2.438241 3.602031 3.345520 9.962243 3.475030 13 C 3.300561 4.376011 2.955627 9.967359 4.273115 14 C 4.630522 5.868207 2.474325 10.036619 5.726805 15 C 5.748339 6.878707 3.182314 10.375281 6.761184 16 C 4.757076 6.436830 1.302952 8.885043 6.015946 17 C 6.083849 8.071699 2.305143 7.760262 7.401932 18 C 5.280961 7.384794 1.379648 6.862049 6.588027 19 C 8.206821 10.361202 6.482053 1.159859 9.080470 20 C 5.645627 7.873080 2.463315 5.387459 6.876484 21 C 6.530655 8.781682 3.726327 4.831206 7.723596 22 C 7.238036 9.493481 4.871029 3.508700 8.325263 23 C 7.162037 9.377526 5.079534 2.595295 8.154892 24 C 6.362448 8.529599 4.247543 3.509267 7.353032 25 C 5.553198 7.738411 2.868482 4.832023 6.673437 26 C 3.993144 4.275906 4.420616 11.308276 4.589776 27 C 4.333174 4.331915 5.187469 11.482000 4.665142 28 C 5.394947 4.861523 6.538529 12.796496 5.476029 29 C 6.088789 5.318953 7.208872 13.881526 6.153493 30 C 5.852660 5.269533 6.681953 13.747360 6.096307 31 C 4.873318 4.766621 5.351275 12.526012 5.363156 32 H 2.099295 2.151365 6.393647 9.637854 1.080837 33 H 3.231559 2.148740 6.124003 12.220134 3.147828 34 H 3.266540 5.015772 1.926245 8.129258 4.389307 35 H 5.106425 6.101063 3.316516 10.930732 6.141679 36 H 6.955594 8.969529 3.347918 7.718620 8.262818 37 H 6.896092 9.101342 4.065797 5.634871 8.114223 38 H 8.056515 10.295745 5.827852 3.491314 9.113773 39 H 6.623499 8.677780 4.887661 3.492279 7.492013 40 H 5.165344 7.235828 2.525476 5.645540 6.256105 41 H 4.125965 4.411584 4.937699 10.681001 4.472374 42 H 7.024822 6.025710 8.283579 14.884016 6.961166 43 H 6.651719 5.946842 7.440747 14.657096 6.869760 44 H 3.262662 3.968826 4.036939 10.875121 4.124938 45 H 2.522418 4.196070 2.737437 9.113460 3.756046 46 H 5.645128 6.910036 3.002219 9.651619 6.643057 47 H 6.656274 7.875447 3.486578 10.576421 7.732277 48 H 6.074688 6.861038 4.184832 11.331559 6.938810 11 12 13 14 15 11 C 0.000000 12 C 2.522693 0.000000 13 C 3.346020 1.553556 0.000000 14 C 4.760556 2.549278 1.563833 0.000000 15 C 5.839139 3.921333 2.560269 1.535517 0.000000 16 C 5.443021 2.968046 2.521211 1.506480 2.487519 17 C 7.220747 4.774884 4.810217 3.917143 4.683987 18 C 6.668215 4.355229 4.256213 3.668888 4.359701 19 C 10.329860 8.891770 8.888883 8.909375 9.277210 20 C 7.372235 5.318675 5.261171 4.931393 5.495153 21 C 8.340795 6.338546 6.491843 6.137527 6.787142 22 C 9.211604 7.410116 7.553887 7.334002 7.902595 23 C 9.215076 7.603510 7.587612 7.528098 7.942629 24 C 8.348030 6.779802 6.569649 6.589196 6.879342 25 C 7.383893 5.594628 5.322107 5.229824 5.568240 26 C 3.218304 2.512415 1.526218 2.538093 3.003511 27 C 3.605720 3.567759 2.533153 3.629259 3.682330 28 C 4.237360 4.702528 3.806445 4.778960 4.684982 29 C 4.539626 5.064379 4.351024 5.133803 5.126147 30 C 4.232496 4.383418 3.849074 4.427620 4.658831 31 C 3.575551 3.107895 2.562998 3.125087 3.625039 32 H 3.131891 4.461678 5.200898 6.636364 7.615708 33 H 1.080477 2.854921 3.538880 4.812996 5.838175 34 H 4.374655 2.655276 1.924537 2.488079 3.075883 35 H 4.872801 2.750064 2.166475 1.092113 2.154502 36 H 8.144702 5.732881 5.869237 4.953816 5.683903 37 H 8.578930 6.487854 6.781074 6.303460 7.067085 38 H 10.039247 8.262411 8.510258 8.263382 8.882994 39 H 8.601628 7.243056 6.914370 7.064452 7.216431 40 H 6.851499 5.129187 4.619221 4.608390 4.789584 41 H 3.912734 3.807847 2.725410 3.871168 3.833176 42 H 5.363115 6.108957 5.433878 6.185455 6.094009 43 H 4.887327 5.066494 4.698358 5.102192 5.371855 44 H 2.733729 1.090368 2.190345 2.807931 4.226852 45 H 3.309045 1.090315 2.180520 2.761895 4.198662 46 H 6.023360 4.220515 2.781779 2.169510 1.092033 47 H 6.795324 4.715398 3.510906 2.171535 1.092349 48 H 5.800447 4.242387 2.824860 2.173984 1.092277 16 17 18 19 20 16 C 0.000000 17 C 2.431307 0.000000 18 C 2.226557 1.365992 0.000000 19 C 7.734899 6.613655 5.702194 0.000000 20 C 3.596571 2.537508 1.474676 4.227600 0.000000 21 C 4.716929 3.034768 2.503542 3.719582 1.400247 22 C 5.972913 4.411622 3.775458 2.453545 2.420878 23 C 6.316444 5.202714 4.266766 1.435436 2.792164 24 C 5.538485 4.939345 3.764798 2.453798 2.421009 25 C 4.155872 3.756633 2.486852 3.720114 1.399861 26 C 3.866638 6.243134 5.748597 10.258996 6.749655 27 C 4.882214 7.240936 6.555047 10.498572 7.364200 28 C 6.137886 8.534797 7.909082 11.834433 8.745720 29 C 6.585736 8.991411 8.551392 12.879937 9.539360 30 C 5.874183 8.214115 7.955367 12.694236 9.079978 31 C 4.527781 6.848291 6.598242 11.451481 7.747376 32 H 6.812076 8.021277 7.118955 8.895985 7.198835 33 H 5.697767 7.609095 7.193421 11.234955 8.049730 34 H 2.453038 4.195339 3.175573 7.072126 3.772404 35 H 2.120049 4.267302 4.329113 9.790063 5.699084 36 H 3.489710 1.079778 2.208775 6.611378 2.940058 37 H 4.822881 2.753556 2.729218 4.584740 2.161135 38 H 6.859516 5.077122 4.648611 2.675359 3.403674 39 H 6.179931 5.875686 4.633381 2.675762 3.403979 40 H 3.778660 4.023024 2.686509 4.593610 2.150936 41 H 4.904132 7.143537 6.283598 9.740671 6.905691 42 H 7.650925 10.059219 9.629234 13.898595 10.611261 43 H 6.517775 8.773177 8.654883 13.585974 9.854568 44 H 3.356363 5.095727 4.951286 9.788022 6.059523 45 H 2.579451 3.930850 3.509017 8.030018 4.423359 46 H 2.771816 4.805824 4.202446 8.590621 5.102930 47 H 2.697429 4.501055 4.416730 9.468534 5.611719 48 H 3.440355 5.716479 5.412520 10.249773 6.538531 21 22 23 24 25 21 C 0.000000 22 C 1.385601 0.000000 23 C 2.407634 1.399688 0.000000 24 C 2.789236 2.426705 1.399142 0.000000 25 C 2.414394 2.789159 2.407571 1.386120 0.000000 26 C 8.005942 9.042533 8.998220 7.904927 6.702732 27 C 8.679031 9.581323 9.337884 8.132091 7.056897 28 C 10.062228 10.964626 10.698407 9.472470 8.421688 29 C 10.818406 11.820490 11.681143 10.510671 9.378390 30 C 10.293837 11.396463 11.419705 10.343335 9.121433 31 C 8.937340 10.064401 10.147820 9.122082 7.867777 32 H 7.957092 8.390716 8.114941 7.366047 6.877767 33 H 9.046880 10.005236 10.067577 9.182821 8.135375 34 H 5.091795 5.978453 5.818415 4.709330 3.526936 35 H 6.793370 8.061465 8.385725 7.534697 6.162448 36 H 2.942619 4.261963 5.272387 5.281494 4.281300 37 H 1.084398 2.133402 3.385690 3.873398 3.401977 38 H 2.146850 1.083862 2.157577 3.408480 3.872995 39 H 3.873210 3.408589 2.157018 1.083981 2.147638 40 H 3.395686 3.872711 3.390752 2.142444 1.083569 41 H 8.239210 9.026574 8.651199 7.392663 6.419306 42 H 11.896408 12.887347 12.719996 11.529878 10.419524 43 H 11.021426 12.176225 12.282823 11.252791 9.998150 44 H 6.996847 8.149195 8.469550 7.717628 6.493463 45 H 5.341682 6.429143 6.724701 6.024320 4.851565 46 H 6.461662 7.448824 7.319220 6.159564 4.928073 47 H 6.817034 7.974619 8.117529 7.145061 5.828686 48 H 7.844146 8.946297 8.938157 7.824775 6.542684 26 27 28 29 30 26 C 0.000000 27 C 1.393749 0.000000 28 C 2.405790 1.385307 0.000000 29 C 2.825208 2.428902 1.384948 0.000000 30 C 2.443019 2.785970 2.380733 1.390395 0.000000 31 C 1.394884 2.378966 2.720502 2.394066 1.384311 32 H 5.559912 5.492930 6.270455 7.037883 7.091317 33 H 3.049738 3.543384 3.918179 3.899753 3.445993 34 H 3.196769 3.609141 4.993482 5.876980 5.634936 35 H 2.758443 4.040149 4.998684 5.055737 4.099503 36 H 7.296783 8.316128 9.604956 10.031204 9.209429 37 H 8.304604 9.118403 10.487221 11.129020 10.480122 38 H 10.013858 10.597461 11.981644 12.807378 12.337631 39 H 8.131996 8.174726 9.462056 10.593058 10.567346 40 H 5.898308 6.137679 7.480738 8.486339 8.320401 41 H 2.146034 1.081635 2.145997 3.402903 3.867498 42 H 3.908187 3.404874 2.147690 1.083161 2.162226 43 H 3.410123 3.868863 3.377270 2.162208 1.083386 44 H 2.752631 3.992858 4.928407 4.987666 4.058998 45 H 3.461360 4.469145 5.690064 6.121641 5.430975 46 H 3.332382 3.678415 4.770650 5.476094 5.248258 47 H 4.010173 4.743004 5.666725 5.989926 5.425483 48 H 2.668747 3.205888 3.956666 4.270900 3.875562 31 32 33 34 35 31 C 0.000000 32 H 6.400023 0.000000 33 H 2.983915 4.162710 0.000000 34 H 4.434776 5.025131 4.939664 0.000000 35 H 2.823856 7.125626 4.718019 3.490931 0.000000 36 H 7.845952 8.835347 8.537927 5.235566 5.212376 37 H 9.101463 8.414862 9.218537 5.622270 6.806257 38 H 10.990930 9.137200 10.836978 6.999175 8.928233 39 H 9.422561 7.413906 9.462987 4.995958 8.072197 40 H 7.124758 6.524804 7.563150 2.752387 5.623864 41 H 3.367023 5.154810 4.126328 3.169549 4.522638 42 H 3.386796 7.796334 4.661753 6.930394 6.063022 43 H 2.135601 7.883887 3.961887 6.556506 4.572199 44 H 2.821640 5.160997 2.696266 3.633666 2.562668 45 H 4.113845 4.605331 3.796737 2.539842 3.070282 46 H 4.258917 7.389774 6.180081 2.647915 3.061404 47 H 4.432651 8.586444 6.758211 3.889092 2.512500 48 H 3.076718 7.833378 5.640733 3.742926 2.474030 36 37 38 39 40 36 H 0.000000 37 H 2.336584 0.000000 38 H 4.726884 2.457387 0.000000 39 H 6.291858 4.957338 4.303467 0.000000 40 H 4.747489 4.298099 4.956556 2.472113 0.000000 41 H 8.219272 8.790089 10.065024 7.332808 5.455384 42 H 11.095129 12.212089 13.878742 11.571499 9.507770 43 H 9.719444 11.124014 13.085625 11.529196 9.238640 44 H 5.985820 7.000218 8.945392 8.242321 6.075914 45 H 4.836366 5.447357 7.241154 6.598877 4.561264 46 H 5.816684 6.899138 8.475762 6.380828 4.040739 47 H 5.393024 7.007433 8.908436 7.556086 5.157890 48 H 6.714297 8.125842 9.936795 8.085821 5.700266 41 42 43 44 45 41 H 0.000000 42 H 4.287893 0.000000 43 H 4.950476 2.518494 0.000000 44 H 4.475666 5.984614 4.538797 0.000000 45 H 4.538504 7.176807 6.087527 1.771955 0.000000 46 H 3.518040 6.435967 6.082682 4.762081 4.411319 47 H 4.911889 6.909376 6.005898 4.906907 4.853016 48 H 3.563915 5.172131 4.573743 4.424125 4.756257 46 47 48 46 H 0.000000 47 H 1.775962 0.000000 48 H 1.774633 1.771162 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2319120 0.0729734 0.0655470 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.4778830991 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4354268228 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-13308.chk" B after Tr= 0.000024 -0.000005 0.000002 Rot= 1.000000 0.000000 0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 6.00D-15 for 3656. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 3672 3572. Iteration 1 A^-1*A deviation from unit magnitude is 6.00D-15 for 3665. Iteration 1 A^-1*A deviation from orthogonality is 2.98D-15 for 2802 2683. Error on total polarization charges = 0.01037 SCF Done: E(RwB97XD) = -1794.99735037 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 0.000000472 0.000001592 0.000000985 2 9 0.000000685 0.000002451 0.000001504 3 9 -0.000001961 -0.000000335 -0.000000159 4 8 -0.000001607 0.000000524 0.000000430 5 7 0.000000682 -0.000000782 -0.000000222 6 7 0.000002282 -0.000002438 -0.000002112 7 7 0.000002741 -0.000002466 -0.000001966 8 7 -0.000001324 0.000001403 0.000000468 9 7 -0.000001445 -0.000003620 -0.000002492 10 6 0.000002081 0.000000055 0.000002334 11 6 0.000002363 0.000000650 0.000000319 12 6 0.000000727 -0.000000181 -0.000000068 13 6 0.000001702 0.000000526 -0.000000827 14 6 -0.000002948 0.000000566 0.000000990 15 6 -0.000000824 0.000001171 0.000000177 16 6 0.000000567 0.000001260 0.000000312 17 6 0.000000169 0.000001817 0.000001572 18 6 -0.000000343 -0.000000062 -0.000000406 19 6 0.000003221 -0.000001448 -0.000000775 20 6 0.000000482 -0.000000411 -0.000000394 21 6 0.000000361 -0.000000978 0.000000893 22 6 -0.000000604 -0.000000755 -0.000000257 23 6 -0.000001277 -0.000002287 -0.000001345 24 6 -0.000000097 -0.000002212 -0.000001756 25 6 -0.000000327 -0.000000324 -0.000000793 26 6 -0.000001417 0.000001958 -0.000000138 27 6 -0.000001781 0.000000526 0.000000760 28 6 0.000000700 -0.000000698 -0.000001463 29 6 -0.000001770 0.000001126 0.000000956 30 6 -0.000001206 0.000001203 0.000001606 31 6 0.000001877 -0.000000345 0.000000311 32 1 0.000002164 -0.000002439 -0.000001180 33 1 0.000001363 -0.000000285 0.000000590 34 1 0.000000759 -0.000000881 -0.000000254 35 1 -0.000000113 0.000001128 0.000000921 36 1 0.000000084 0.000001435 0.000001061 37 1 0.000001027 0.000000200 0.000000361 38 1 0.000000773 -0.000001136 -0.000000465 39 1 -0.000001115 -0.000002512 -0.000001720 40 1 -0.000001133 -0.000001130 -0.000000577 41 1 -0.000001164 -0.000000441 -0.000000973 42 1 -0.000000815 0.000000810 -0.000000102 43 1 0.000000165 0.000001949 0.000001026 44 1 0.000001211 0.000000729 0.000000968 45 1 0.000001102 0.000000086 0.000000199 46 1 -0.000002404 0.000001026 0.000000040 47 1 -0.000002007 0.000002264 0.000000947 48 1 -0.000002080 0.000001711 0.000000713 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003620 RMS 0.000001334 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000002378 RMS 0.000000465 Search for a local minimum. Step number 123 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 43 42 45 44 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 DE= 2.19D-10 DEPred=-2.06D-11 R=-1.06D+01 Trust test=-1.06D+01 RLast= 9.79D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 ITU= 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 -1 -1 0 ITU= -1 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 -1 0 0 -1 -1 -1 -1 ITU= 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 1 -1 0 0 0 ITU= 0 0 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 0 -1 0 0 Eigenvalues --- 0.00000 0.00210 0.00305 0.00475 0.00589 Eigenvalues --- 0.00662 0.00738 0.00988 0.01294 0.01537 Eigenvalues --- 0.01600 0.01668 0.01844 0.01929 0.01961 Eigenvalues --- 0.02066 0.02088 0.02119 0.02149 0.02190 Eigenvalues --- 0.02201 0.02224 0.02242 0.02262 0.02302 Eigenvalues --- 0.02361 0.02405 0.02532 0.02575 0.02711 Eigenvalues --- 0.02846 0.02976 0.03471 0.04224 0.04620 Eigenvalues --- 0.04808 0.05161 0.05384 0.05473 0.05593 Eigenvalues --- 0.05679 0.05935 0.06235 0.06810 0.06945 Eigenvalues --- 0.07729 0.08339 0.08929 0.09169 0.10745 Eigenvalues --- 0.11610 0.12749 0.13930 0.14517 0.14735 Eigenvalues --- 0.14856 0.15448 0.15548 0.15681 0.15792 Eigenvalues --- 0.15954 0.15990 0.16015 0.16142 0.16720 Eigenvalues --- 0.17406 0.18219 0.19348 0.20409 0.21506 Eigenvalues --- 0.21729 0.21838 0.22215 0.22276 0.22451 Eigenvalues --- 0.22880 0.23123 0.23671 0.23947 0.24394 Eigenvalues --- 0.24579 0.24840 0.25242 0.26006 0.28520 Eigenvalues --- 0.29023 0.29300 0.29609 0.29849 0.31355 Eigenvalues --- 0.31852 0.32707 0.33400 0.34180 0.34368 Eigenvalues --- 0.34532 0.34641 0.34749 0.35020 0.35454 Eigenvalues --- 0.35529 0.35551 0.35580 0.35601 0.35698 Eigenvalues --- 0.35867 0.36169 0.36334 0.37220 0.37662 Eigenvalues --- 0.38071 0.39089 0.39768 0.40930 0.41134 Eigenvalues --- 0.42195 0.42891 0.43164 0.43612 0.44459 Eigenvalues --- 0.45763 0.46311 0.46664 0.47221 0.47884 Eigenvalues --- 0.48390 0.48786 0.49679 0.50602 0.51156 Eigenvalues --- 0.52024 0.52949 0.53539 0.55693 0.58541 Eigenvalues --- 0.61912 0.64699 1.26857 Eigenvalue 1 is 2.75D-06 Eigenvector: D34 D33 D35 D65 D31 1 0.28717 0.27796 0.25637 -0.21489 0.20643 D48 D30 D63 D37 D36 1 -0.20188 0.19722 -0.19688 0.19382 0.18460 En-DIIS/RFO-DIIS IScMMF= 0 using points: 123 122 121 120 119 RFO step: Lambda=-1.21917076D-10. DidBck=T Rises=F RFO-DIIS coefs: 0.06505 0.59923 0.09932 0.00152 0.23487 Iteration 1 RMS(Cart)= 0.00003534 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27539 0.00000 0.00000 0.00000 0.00000 3.27539 R2 3.24657 0.00000 0.00000 0.00000 0.00000 3.24657 R3 2.55986 0.00000 0.00000 0.00000 0.00000 2.55986 R4 2.54147 0.00000 0.00000 0.00001 0.00000 2.54147 R5 2.65407 0.00000 0.00000 0.00001 0.00001 2.65407 R6 1.84110 0.00000 0.00000 0.00000 0.00000 1.84110 R7 2.55558 0.00000 0.00000 0.00000 0.00000 2.55559 R8 2.54013 0.00000 0.00000 -0.00001 0.00000 2.54012 R9 2.73568 0.00000 0.00000 0.00001 0.00001 2.73569 R10 2.49454 0.00000 0.00000 0.00000 0.00000 2.49454 R11 2.56897 0.00000 0.00000 0.00000 0.00000 2.56897 R12 2.49730 0.00000 0.00000 0.00000 0.00000 2.49730 R13 2.46222 0.00000 0.00000 0.00000 0.00000 2.46222 R14 2.60716 0.00000 0.00000 0.00000 0.00000 2.60716 R15 2.19182 0.00000 0.00000 0.00000 0.00000 2.19182 R16 2.04249 0.00000 0.00000 0.00000 0.00000 2.04248 R17 2.04181 0.00000 0.00000 0.00000 0.00000 2.04180 R18 2.93580 0.00000 0.00000 0.00000 -0.00001 2.93579 R19 2.06050 0.00000 0.00000 0.00000 0.00000 2.06050 R20 2.06040 0.00000 0.00000 0.00000 0.00000 2.06040 R21 2.95522 0.00000 0.00001 0.00000 0.00001 2.95522 R22 2.88413 0.00000 0.00000 0.00000 0.00000 2.88413 R23 2.90171 0.00000 0.00000 0.00000 0.00000 2.90170 R24 2.84683 0.00000 0.00000 0.00000 0.00000 2.84683 R25 2.06379 0.00000 0.00000 0.00000 0.00000 2.06379 R26 2.06364 0.00000 0.00000 0.00000 0.00000 2.06364 R27 2.06424 0.00000 0.00000 0.00000 0.00000 2.06424 R28 2.06410 0.00000 0.00000 0.00000 0.00000 2.06410 R29 2.58135 0.00000 0.00000 0.00000 0.00000 2.58135 R30 2.04049 0.00000 0.00000 0.00000 0.00000 2.04049 R31 2.78673 0.00000 0.00000 0.00000 0.00000 2.78673 R32 2.71258 0.00000 0.00000 0.00000 0.00001 2.71259 R33 2.64608 0.00000 0.00000 0.00000 0.00000 2.64608 R34 2.64535 0.00000 0.00000 0.00000 0.00000 2.64536 R35 2.61841 0.00000 0.00000 0.00000 0.00000 2.61841 R36 2.04922 0.00000 0.00000 0.00000 0.00000 2.04921 R37 2.64503 0.00000 0.00000 0.00000 0.00000 2.64503 R38 2.04820 0.00000 0.00000 0.00000 0.00000 2.04820 R39 2.64400 0.00000 0.00000 0.00000 0.00000 2.64400 R40 2.61939 0.00000 0.00000 0.00000 0.00000 2.61939 R41 2.04843 0.00000 0.00000 0.00000 0.00000 2.04843 R42 2.04765 0.00000 0.00000 0.00000 0.00000 2.04765 R43 2.63380 0.00000 0.00000 0.00000 0.00000 2.63381 R44 2.63595 0.00000 0.00000 0.00000 0.00000 2.63595 R45 2.61785 0.00000 0.00000 0.00000 0.00000 2.61785 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61717 0.00000 0.00000 0.00000 0.00000 2.61717 R48 2.62747 0.00000 0.00000 0.00000 0.00000 2.62746 R49 2.04688 0.00000 0.00000 0.00000 0.00000 2.04688 R50 2.61597 0.00000 0.00000 0.00000 0.00000 2.61597 R51 2.04730 0.00000 0.00000 0.00000 0.00000 2.04730 A1 1.56332 0.00000 0.00000 0.00000 0.00000 1.56333 A2 1.86062 0.00000 0.00001 0.00000 0.00001 1.86063 A3 1.91280 0.00000 0.00000 0.00000 0.00000 1.91280 A4 2.11298 0.00000 0.00000 0.00000 0.00000 2.11298 A5 2.25553 0.00000 0.00000 0.00000 0.00000 2.25553 A6 1.78837 0.00000 0.00000 0.00000 0.00000 1.78837 A7 1.78572 0.00000 0.00000 0.00000 0.00000 1.78572 A8 1.95766 0.00000 0.00000 0.00000 0.00000 1.95767 A9 2.00894 0.00000 0.00000 0.00000 0.00000 2.00894 A10 2.12277 0.00000 0.00000 0.00000 0.00000 2.12277 A11 2.15146 0.00000 0.00000 0.00000 0.00000 2.15146 A12 1.92894 0.00000 0.00000 0.00000 0.00000 1.92894 A13 2.14437 0.00000 0.00000 0.00000 0.00000 2.14437 A14 2.20985 0.00000 0.00000 0.00000 0.00000 2.20985 A15 1.95449 0.00000 0.00000 -0.00002 -0.00002 1.95448 A16 1.90064 0.00000 0.00000 0.00000 0.00000 1.90064 A17 1.86028 0.00000 0.00000 0.00000 0.00000 1.86028 A18 1.93133 0.00000 0.00000 0.00000 0.00000 1.93134 A19 1.91788 0.00000 0.00000 0.00001 0.00001 1.91788 A20 1.89709 0.00000 0.00000 0.00001 0.00001 1.89710 A21 1.91354 0.00000 0.00000 0.00000 -0.00001 1.91354 A22 1.92945 0.00000 0.00000 0.00000 0.00000 1.92945 A23 1.86963 0.00000 0.00000 0.00000 0.00001 1.86964 A24 1.91501 0.00000 0.00000 0.00001 0.00000 1.91501 A25 1.90809 0.00000 0.00000 -0.00001 -0.00001 1.90808 A26 1.92754 0.00000 0.00000 0.00001 0.00001 1.92754 A27 1.94413 0.00000 0.00000 0.00001 0.00000 1.94413 A28 1.92663 0.00000 0.00000 0.00000 0.00000 1.92663 A29 1.88489 0.00000 0.00000 0.00001 0.00001 1.88490 A30 1.91483 0.00000 0.00000 -0.00001 -0.00001 1.91483 A31 1.90223 0.00000 0.00000 0.00000 0.00000 1.90222 A32 1.88994 0.00000 0.00000 0.00000 0.00000 1.88994 A33 1.92285 0.00000 0.00000 0.00001 0.00001 1.92285 A34 1.92532 0.00000 0.00000 0.00000 0.00000 1.92531 A35 1.92877 0.00000 0.00000 0.00000 0.00000 1.92877 A36 1.89867 0.00000 0.00000 0.00000 0.00000 1.89866 A37 1.89667 0.00000 0.00000 0.00000 0.00000 1.89667 A38 1.89083 0.00000 0.00000 0.00000 0.00000 1.89083 A39 1.98478 0.00000 0.00000 0.00000 0.00000 1.98477 A40 2.14639 0.00000 0.00000 0.00000 0.00000 2.14638 A41 2.15193 0.00000 0.00000 0.00000 0.00001 2.15193 A42 1.92595 0.00000 0.00000 0.00000 0.00000 1.92595 A43 2.10973 0.00000 0.00000 0.00000 0.00000 2.10973 A44 2.24728 0.00000 0.00000 0.00000 0.00000 2.24729 A45 1.99295 0.00000 0.00000 0.00000 0.00000 1.99295 A46 2.08175 0.00000 0.00000 0.00000 0.00000 2.08175 A47 2.20844 0.00000 0.00000 0.00000 0.00000 2.20844 A48 2.11336 0.00000 0.00000 0.00000 0.00000 2.11336 A49 2.09043 0.00000 0.00000 0.00000 0.00000 2.09043 A50 2.07939 0.00000 0.00000 0.00000 0.00000 2.07939 A51 2.10631 0.00000 0.00000 0.00000 0.00000 2.10631 A52 2.10029 0.00000 0.00000 0.00000 0.00000 2.10029 A53 2.07645 0.00000 0.00000 0.00000 0.00000 2.07645 A54 2.08794 0.00000 0.00000 0.00000 0.00000 2.08794 A55 2.09922 0.00000 0.00000 0.00000 0.00000 2.09921 A56 2.09599 0.00000 0.00000 0.00000 0.00000 2.09599 A57 2.09185 0.00000 0.00000 -0.00001 0.00000 2.09184 A58 2.09286 0.00000 0.00000 0.00001 0.00000 2.09286 A59 2.09847 0.00000 0.00000 0.00000 0.00000 2.09847 A60 2.08789 0.00000 0.00000 0.00000 0.00000 2.08788 A61 2.09572 0.00000 0.00000 0.00000 0.00000 2.09572 A62 2.09958 0.00000 0.00000 0.00000 0.00000 2.09958 A63 2.10633 0.00000 0.00000 0.00000 0.00000 2.10633 A64 2.08526 0.00000 0.00000 0.00000 0.00000 2.08526 A65 2.09158 0.00000 0.00000 0.00000 0.00000 2.09157 A66 2.09924 0.00000 0.00000 0.00000 0.00000 2.09924 A67 2.13976 0.00000 0.00000 0.00000 0.00000 2.13976 A68 2.04377 0.00000 0.00000 0.00000 0.00000 2.04377 A69 2.09303 0.00000 0.00000 0.00000 0.00000 2.09303 A70 2.08884 0.00000 0.00000 0.00000 0.00000 2.08884 A71 2.10131 0.00000 0.00000 0.00000 0.00000 2.10130 A72 2.06891 0.00000 0.00000 0.00000 0.00000 2.06890 A73 2.07603 0.00000 0.00000 0.00000 0.00000 2.07603 A74 2.13825 0.00000 0.00000 0.00000 0.00000 2.13825 A75 2.06201 0.00000 0.00000 0.00000 0.00000 2.06201 A76 2.10255 0.00000 0.00000 0.00000 0.00000 2.10255 A77 2.11863 0.00000 0.00000 0.00000 0.00000 2.11863 A78 2.08163 0.00000 0.00000 0.00000 0.00000 2.08163 A79 2.11828 0.00000 0.00000 0.00000 0.00000 2.11828 A80 2.08327 0.00000 0.00000 0.00000 0.00000 2.08327 A81 2.08377 0.00000 0.00000 0.00000 0.00000 2.08377 A82 2.05169 0.00000 0.00000 0.00000 0.00000 2.05169 A83 2.14767 0.00000 0.00000 0.00000 0.00000 2.14768 A84 3.14150 0.00000 -0.00001 0.00000 0.00000 3.14150 A85 3.14187 0.00000 0.00002 0.00000 0.00003 3.14189 D1 0.00026 0.00000 0.00000 0.00000 0.00000 0.00025 D2 3.12762 0.00000 0.00000 -0.00002 -0.00002 3.12760 D3 0.00807 0.00000 0.00000 0.00000 0.00000 0.00807 D4 -3.11310 0.00000 0.00000 0.00000 0.00001 -3.11309 D5 1.26436 0.00000 -0.00001 0.00001 0.00001 1.26436 D6 -0.84909 0.00000 0.00000 0.00001 0.00001 -0.84908 D7 -2.95012 0.00000 -0.00001 0.00000 -0.00001 -2.95012 D8 0.00507 0.00000 0.00001 0.00000 0.00001 0.00508 D9 3.08665 0.00000 0.00002 0.00001 0.00003 3.08667 D10 -0.00609 0.00000 0.00000 -0.00001 0.00000 -0.00609 D11 -3.14016 0.00000 0.00000 -0.00001 -0.00001 -3.14017 D12 -3.08130 0.00000 -0.00001 -0.00001 -0.00002 -3.08132 D13 0.06782 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0.00000 -0.00001 -2.84752 D69 -0.01467 0.00000 0.00001 0.00000 0.00001 -0.01466 D70 3.13763 0.00000 0.00001 0.00000 0.00001 3.13764 D71 3.10445 0.00000 0.00000 0.00000 0.00000 3.10444 D72 -0.02644 0.00000 0.00000 -0.00001 0.00000 -0.02644 D73 2.83198 0.00000 0.00001 -0.00003 -0.00002 2.83196 D74 -0.30740 0.00000 0.00000 -0.00001 -0.00001 -0.30741 D75 -0.32081 0.00000 0.00000 -0.00003 -0.00002 -0.32083 D76 2.82300 0.00000 0.00000 -0.00001 -0.00001 2.82299 D77 3.13258 0.00000 0.00000 0.00001 0.00001 3.13259 D78 -0.02754 0.00000 0.00000 0.00001 0.00001 -0.02754 D79 -0.01122 0.00000 0.00001 -0.00001 0.00000 -0.01122 D80 3.11185 0.00000 0.00000 0.00000 0.00000 3.11184 D81 -3.13623 0.00000 0.00000 -0.00001 -0.00001 -3.13623 D82 -0.00114 0.00000 0.00000 -0.00001 -0.00001 -0.00115 D83 0.00754 0.00000 0.00000 0.00001 0.00000 0.00754 D84 -3.14056 0.00000 -0.00001 0.00000 0.00000 -3.14056 D85 0.00728 0.00000 0.00000 0.00000 0.00000 0.00728 D86 3.13921 0.00000 -0.00001 0.00000 0.00000 3.13921 D87 -3.11603 0.00000 0.00000 0.00000 0.00000 -3.11603 D88 0.01590 0.00000 0.00000 0.00000 0.00000 0.01590 D89 3.13799 0.00000 -0.00001 0.00001 0.00000 3.13798 D90 0.00041 0.00000 0.00000 0.00001 0.00000 0.00041 D91 0.00604 0.00000 -0.00001 0.00000 0.00000 0.00604 D92 -3.13154 0.00000 0.00000 0.00000 0.00000 -3.13154 D93 3.14158 0.00000 0.00002 -0.00001 0.00001 3.14159 D94 0.00315 0.00000 0.00001 0.00000 0.00001 0.00316 D95 -0.00403 0.00000 0.00001 -0.00001 0.00000 -0.00402 D96 3.14073 0.00000 0.00001 0.00000 0.00000 3.14074 D97 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 D98 -3.13507 0.00000 0.00000 0.00000 0.00000 -3.13507 D99 3.13841 0.00000 0.00000 0.00000 -0.00001 3.13841 D100 0.00335 0.00000 0.00000 0.00000 0.00000 0.00335 D101 -3.10965 0.00000 0.00000 -0.00002 -0.00002 -3.10967 D102 0.02720 0.00000 0.00000 -0.00001 -0.00001 0.02719 D103 0.00176 0.00000 0.00000 -0.00001 -0.00001 0.00175 D104 3.13861 0.00000 0.00000 0.00000 0.00000 3.13861 D105 -0.02216 0.00000 0.00001 0.00002 0.00003 -0.02213 D106 3.10871 0.00000 0.00000 0.00002 0.00002 3.10874 D107 -3.13281 0.00000 0.00001 0.00001 0.00002 -3.13279 D108 -0.00194 0.00000 0.00000 0.00001 0.00001 -0.00193 D109 3.13917 0.00000 0.00000 0.00001 0.00001 3.13918 D110 -0.00043 0.00000 0.00000 0.00000 0.00000 -0.00043 D111 0.00236 0.00000 0.00000 0.00000 0.00000 0.00236 D112 -3.13725 0.00000 0.00000 0.00000 -0.00001 -3.13725 D113 -3.14043 0.00000 0.00000 -0.00001 0.00000 -3.14043 D114 0.00062 0.00000 0.00000 -0.00001 0.00000 0.00062 D115 -0.00083 0.00000 0.00000 0.00000 0.00000 -0.00083 D116 3.14022 0.00000 0.00000 0.00000 0.00000 3.14022 D117 0.00069 0.00000 0.00000 0.00000 0.00000 0.00069 D118 3.14117 0.00000 0.00000 0.00000 -0.00001 3.14116 D119 -3.14036 0.00000 0.00000 0.00000 0.00000 -3.14035 D120 0.00012 0.00000 0.00000 0.00000 -0.00001 0.00012 D121 3.13177 0.00000 -0.00001 -0.00001 -0.00002 3.13176 D122 0.00072 0.00000 0.00000 -0.00001 -0.00001 0.00071 D123 -0.00873 0.00000 0.00000 0.00000 -0.00001 -0.00874 D124 -3.13978 0.00000 0.00000 0.00000 0.00000 -3.13978 Item Value Threshold Converged? Maximum Force 0.000002 0.000002 NO RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000173 0.000006 NO RMS Displacement 0.000035 0.000004 NO Predicted change in Energy=-1.987586D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992918 7.927634 6.677233 2 9 0 -2.007003 10.812402 2.835662 3 9 0 2.411998 9.469387 -0.000129 4 8 0 1.072974 8.393468 4.471236 5 7 0 1.117257 11.169696 5.084436 6 7 0 2.151737 10.906542 5.914784 7 7 0 2.699717 12.550788 4.462382 8 7 0 -0.511384 7.358205 6.486230 9 7 0 3.789821 4.281921 11.978594 10 6 0 3.071519 11.759281 5.503227 11 6 0 1.464129 12.145273 4.227269 12 6 0 -0.104911 10.396179 5.145298 13 6 0 -0.064501 9.169048 4.193435 14 6 0 -1.365210 8.319463 4.372168 15 6 0 -1.373778 7.104259 3.433545 16 6 0 -1.499390 7.859316 5.800362 17 6 0 -2.209278 7.235596 8.040519 18 6 0 -0.890951 7.007083 7.765323 19 6 0 2.997876 4.744271 11.268434 20 6 0 0.109687 6.428966 8.681387 21 6 0 -0.108398 6.398427 10.064210 22 6 0 0.832830 5.843596 10.916350 23 6 0 2.017535 5.316192 10.389614 24 6 0 2.251316 5.348971 9.010529 25 6 0 1.300623 5.902627 8.167334 26 6 0 0.062449 9.652406 2.751358 27 6 0 1.187963 9.325453 1.997131 28 6 0 1.313234 9.799657 0.701556 29 6 0 0.352925 10.600252 0.105792 30 6 0 -0.775602 10.932590 0.846854 31 6 0 -0.899265 10.457778 2.141295 32 1 0 4.042584 11.816593 5.974348 33 1 0 0.794701 12.524661 3.468746 34 1 0 0.904661 7.946565 5.320440 35 1 0 -2.219817 8.957048 4.135860 36 1 0 -2.757801 7.021942 8.945725 37 1 0 -1.011585 6.825522 10.485827 38 1 0 0.658237 5.825423 11.985903 39 1 0 3.170048 4.940508 8.605429 40 1 0 1.475452 5.924315 7.098182 41 1 0 1.961268 8.705423 2.430138 42 1 0 0.485421 10.953773 -0.909445 43 1 0 -1.558922 11.555871 0.432541 44 1 0 -0.946212 11.045227 4.900646 45 1 0 -0.210347 10.061503 6.177608 46 1 0 -0.494602 6.482342 3.614664 47 1 0 -2.270382 6.502900 3.599959 48 1 0 -1.365066 7.426664 2.389971 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.904241 0.000000 3 F 8.727959 5.419683 0.000000 4 O 4.649182 4.244126 4.789958 0.000000 5 N 5.471883 3.865960 5.515452 2.843487 0.000000 6 N 5.993554 5.175419 6.092565 3.092426 1.352359 7 N 7.660627 5.274601 5.430637 4.464267 2.190558 8 N 2.553182 5.243567 7.421328 2.764446 4.375496 9 N 9.348861 12.642925 13.126234 8.980339 10.105120 10 C 7.268920 5.814108 5.997125 4.048195 2.083779 11 C 6.607274 3.970122 5.092123 3.780022 1.344175 12 C 4.096476 3.020863 5.802516 2.419220 1.447663 13 C 4.035589 2.884003 4.879471 1.404475 2.488579 14 C 2.848910 2.997914 5.891231 2.441318 3.846271 15 C 3.717670 3.809037 5.631700 2.953888 5.045639 16 C 1.733261 4.215191 7.178926 2.944308 4.279955 17 C 1.718010 6.318623 9.539289 4.985341 5.939815 18 C 2.539610 6.326735 8.790600 4.077998 5.342976 19 C 8.191614 11.531811 12.233172 7.951338 9.113980 20 C 3.986075 7.607061 9.482274 4.744740 6.035542 21 C 4.704311 8.679849 10.820079 6.054518 7.004669 22 C 6.078624 9.902080 11.610755 6.935344 7.903129 23 C 6.760624 10.171893 11.196043 6.737137 7.951032 24 C 6.292516 9.279619 9.909369 5.591299 7.112042 25 C 4.975495 7.966994 8.981335 4.462874 6.105726 26 C 5.265225 2.373885 3.622783 2.358827 2.976247 27 C 6.429387 3.622424 2.346918 2.646322 3.596900 28 C 7.599745 4.074805 1.344887 4.030581 4.596200 29 C 7.843557 3.614756 2.351564 4.944236 5.069061 30 C 6.923840 2.342254 3.608204 4.795886 4.647176 31 C 5.599977 1.354617 4.065350 3.685069 3.638032 32 H 8.069469 6.888922 6.622881 4.774485 3.125372 33 H 6.765582 3.343975 4.897289 4.260185 2.133173 34 H 4.127028 4.781729 5.735809 0.974268 3.238745 35 H 2.848851 2.275554 6.230779 3.357465 4.114811 36 H 2.453898 7.229395 10.618150 6.047890 6.865092 37 H 4.432349 8.683956 11.343113 6.555848 7.251127 38 H 6.777330 10.756410 12.649866 7.952174 8.740835 39 H 7.114985 9.724773 9.754026 5.780329 7.444066 40 H 4.914958 7.361383 7.989409 3.627609 5.630053 41 H 6.571661 4.511206 2.587082 2.247769 3.718911 42 H 8.877727 4.500888 2.596528 5.987663 6.030958 43 H 7.363194 2.555096 4.506531 5.765304 5.380632 44 H 4.130938 2.333162 6.146417 3.360556 2.075374 45 H 3.541994 3.867870 6.737338 2.709421 2.045886 46 H 4.208298 4.652271 5.517018 2.615992 5.170069 47 H 3.467209 4.384670 6.609490 3.938452 5.954726 48 H 4.613186 3.474759 4.914418 3.348196 5.237591 6 7 8 9 10 6 N 0.000000 7 N 2.261260 0.000000 8 N 4.473193 6.431955 0.000000 9 N 9.129004 11.227463 7.624300 0.000000 10 C 1.320054 1.359440 5.759597 9.917522 0.000000 11 C 2.203399 1.321514 5.649918 11.283803 2.088244 12 C 2.438245 3.602035 3.345535 9.962280 3.475035 13 C 3.300551 4.376002 2.955633 9.967372 4.273111 14 C 4.630503 5.868209 2.474327 10.036624 5.726797 15 C 5.748317 6.878702 3.182310 10.375268 6.761174 16 C 4.757038 6.436816 1.302952 8.885047 6.015914 17 C 6.083835 8.071714 2.305145 7.760271 7.401918 18 C 5.280930 7.384780 1.379650 6.862054 6.587991 19 C 8.206772 10.361126 6.482055 1.159859 9.080385 20 C 5.645595 7.873052 2.463317 5.387463 6.876438 21 C 6.530624 8.781659 3.726327 4.831208 7.723548 22 C 7.237996 9.493439 4.871028 3.508702 8.325200 23 C 7.161991 9.377463 5.079533 2.595298 8.154817 24 C 6.362401 8.529529 4.247543 3.509274 7.352957 25 C 5.553156 7.738357 2.868482 4.832029 6.673375 26 C 3.993149 4.275910 4.420623 11.308284 4.589793 27 C 4.333210 4.331934 5.187471 11.482008 4.665191 28 C 5.395000 4.861571 6.538530 12.796503 5.476106 29 C 6.088836 5.319014 7.208876 13.881535 6.153569 30 C 5.852684 5.269578 6.681961 13.747368 6.096357 31 C 4.873318 4.766636 5.351286 12.526021 5.363173 32 H 2.099296 2.151365 6.393580 9.637746 1.080836 33 H 3.231556 2.148740 6.123997 12.220107 3.147827 34 H 3.266482 5.015711 1.926244 8.129255 4.389247 35 H 5.106425 6.101098 3.316516 10.930738 6.141696 36 H 6.955594 8.969560 3.347921 7.718637 8.262817 37 H 6.896068 9.101336 4.065800 5.634870 8.114186 38 H 8.056475 10.295704 5.827850 3.491313 9.113709 39 H 6.623450 8.677696 4.887659 3.492291 7.491931 40 H 5.165304 7.235772 2.525479 5.645546 6.256047 41 H 4.126011 4.411594 4.937701 10.681011 4.472425 42 H 7.024880 6.025785 8.283582 14.884026 6.961257 43 H 6.651737 5.946889 7.440759 14.657106 6.869805 44 H 3.262667 3.968827 4.036989 10.875186 4.124940 45 H 2.522421 4.196071 2.737461 9.113526 3.756046 46 H 5.645104 6.910017 3.002217 9.651604 6.643039 47 H 6.656246 7.875443 3.486572 10.576405 7.732262 48 H 6.074682 6.861049 4.184830 11.331547 6.938819 11 12 13 14 15 11 C 0.000000 12 C 2.522696 0.000000 13 C 3.346008 1.553553 0.000000 14 C 4.760565 2.549281 1.563836 0.000000 15 C 5.839138 3.921334 2.560272 1.535515 0.000000 16 C 5.443023 2.968056 2.521214 1.506479 2.487511 17 C 7.220785 4.774929 4.810235 3.917145 4.683964 18 C 6.668225 4.355268 4.256230 3.668891 4.359685 19 C 10.329822 8.891802 8.888893 8.909378 9.277197 20 C 7.372235 5.318717 5.261188 4.931397 5.495137 21 C 8.340801 6.338590 6.491861 6.137532 6.787127 22 C 9.211595 7.410155 7.553900 7.334004 7.902578 23 C 9.215047 7.603544 7.587621 7.528098 7.942611 24 C 8.347992 6.779832 6.569657 6.589194 6.879323 25 C 7.383866 5.594661 5.322118 5.229823 5.568221 26 C 3.218292 2.512401 1.526217 2.538103 3.003528 27 C 3.605713 3.567764 2.533157 3.629257 3.682324 28 C 4.237374 4.702534 3.806448 4.778957 4.684973 29 C 4.539652 5.064374 4.351025 5.133805 5.126150 30 C 4.232517 4.383399 3.849072 4.427630 4.658853 31 C 3.575550 3.107866 2.562994 3.125106 3.625074 32 H 3.131892 4.461683 5.200893 6.636349 7.615690 33 H 1.080474 2.854919 3.538861 4.813011 5.838176 34 H 4.374606 2.655282 1.924547 2.488089 3.075895 35 H 4.872842 2.750071 2.166482 1.092112 2.154497 36 H 8.144756 5.732935 5.869258 4.953816 5.683873 37 H 8.578955 6.487904 6.781097 6.303470 7.067075 38 H 10.039242 8.262450 8.510272 8.263385 8.882979 39 H 8.601575 7.243080 6.914373 7.064447 7.216409 40 H 6.851466 5.129217 4.619231 4.608389 4.789565 41 H 3.912723 3.807867 2.725419 3.871163 3.833155 42 H 5.363149 6.108954 5.433879 6.185455 6.094009 43 H 4.887350 5.066470 4.698356 5.102207 5.371886 44 H 2.733730 1.090369 2.190344 2.807960 4.226870 45 H 3.309047 1.090315 2.180524 2.761888 4.198660 46 H 6.023347 4.220524 2.781790 2.169513 1.092032 47 H 6.795327 4.715396 3.510907 2.171531 1.092349 48 H 5.800455 4.242386 2.824864 2.173981 1.092277 16 17 18 19 20 16 C 0.000000 17 C 2.431311 0.000000 18 C 2.226560 1.365993 0.000000 19 C 7.734903 6.613666 5.702200 0.000000 20 C 3.596573 2.537511 1.474676 4.227605 0.000000 21 C 4.716933 3.034777 2.503545 3.719586 1.400247 22 C 5.972915 4.411631 3.775459 2.453549 2.420878 23 C 6.316444 5.202720 4.266767 1.435440 2.792165 24 C 5.538483 4.939349 3.764799 2.453803 2.421012 25 C 4.155871 3.756633 2.486852 3.720118 1.399862 26 C 3.866644 6.243151 5.748612 10.259001 6.749669 27 C 4.882212 7.240946 6.555056 10.498575 7.364211 28 C 6.137883 8.534805 7.909090 11.834436 8.745730 29 C 6.585737 8.991424 8.551404 12.879940 9.539372 30 C 5.874192 8.214135 7.955383 12.694241 9.079993 31 C 4.527795 6.848317 6.598261 11.451487 7.747394 32 H 6.812033 8.021245 7.118900 8.895870 7.198768 33 H 5.697783 7.609153 7.193445 11.234927 8.049743 34 H 2.453039 4.195346 3.175578 7.072119 3.772407 35 H 2.120046 4.267302 4.329116 9.790067 5.699088 36 H 3.489714 1.079779 2.208778 6.611397 2.940065 37 H 4.822890 2.753572 2.729223 4.584742 2.161136 38 H 6.859518 5.077133 4.648613 2.675362 3.403674 39 H 6.179927 5.875687 4.633382 2.675770 3.403981 40 H 3.778657 4.023021 2.686508 4.593613 2.150936 41 H 4.904127 7.143544 6.283606 9.740676 6.905702 42 H 7.650925 10.059230 9.629244 13.898600 10.611273 43 H 6.517789 8.773202 8.654903 13.585981 9.854587 44 H 3.356416 5.095825 4.951367 9.788084 6.059603 45 H 2.579453 3.930893 3.509066 8.030079 4.423421 46 H 2.771810 4.805799 4.202429 8.590604 5.102911 47 H 2.697418 4.501017 4.416705 9.468518 5.611694 48 H 3.440348 5.716459 5.412508 10.249761 6.538518 21 22 23 24 25 21 C 0.000000 22 C 1.385601 0.000000 23 C 2.407636 1.399690 0.000000 24 C 2.789238 2.426707 1.399143 0.000000 25 C 2.414394 2.789158 2.407571 1.386120 0.000000 26 C 8.005958 9.042544 8.998225 7.904929 6.702738 27 C 8.679044 9.581332 9.337887 8.132090 7.056900 28 C 10.062241 10.964635 10.698409 9.472468 8.421689 29 C 10.818422 11.820501 11.681147 10.510670 9.378394 30 C 10.293855 11.396476 11.419711 10.343337 9.121440 31 C 8.937359 10.064413 10.147827 9.122086 7.867786 32 H 7.957019 8.390625 8.114838 7.365947 6.877683 33 H 9.046904 10.005243 10.067559 9.182789 8.135356 34 H 5.091795 5.978448 5.818408 4.709324 3.526935 35 H 6.793376 8.061468 8.385726 7.534696 6.162448 36 H 2.942638 4.261982 5.272403 5.281504 4.281304 37 H 1.084398 2.133400 3.385691 3.873400 3.401978 38 H 2.146850 1.083862 2.157579 3.408483 3.872995 39 H 3.873213 3.408593 2.157021 1.083982 2.147638 40 H 3.395687 3.872711 3.390751 2.142442 1.083569 41 H 8.239224 9.026584 8.651203 7.392662 6.419309 42 H 11.896424 12.887359 12.720000 11.529877 10.419527 43 H 11.021447 12.176240 12.282831 11.252795 9.998159 44 H 6.996933 8.149272 8.469616 7.717685 6.493524 45 H 5.341741 6.429202 6.724762 6.024383 4.851628 46 H 6.461644 7.448804 7.319199 6.159541 4.928052 47 H 6.817011 7.974596 8.117507 7.145038 5.828663 48 H 7.844134 8.946283 8.938141 7.824757 6.542668 26 27 28 29 30 26 C 0.000000 27 C 1.393750 0.000000 28 C 2.405793 1.385307 0.000000 29 C 2.825210 2.428902 1.384948 0.000000 30 C 2.443018 2.785967 2.380732 1.390394 0.000000 31 C 1.394882 2.378963 2.720501 2.394066 1.384311 32 H 5.559932 5.492986 6.270543 7.037970 7.091373 33 H 3.049703 3.543337 3.918145 3.899741 3.445992 34 H 3.196779 3.609152 4.993493 5.876991 5.634945 35 H 2.758461 4.040155 4.998689 5.055747 4.099523 36 H 7.296803 8.316140 9.604965 10.031218 9.209451 37 H 8.304627 9.118423 10.487241 11.129043 10.480148 38 H 10.013869 10.597471 11.981655 12.807390 12.337644 39 H 8.131992 8.174718 9.462046 10.593051 10.567341 40 H 5.898314 6.137679 7.480736 8.486340 8.320406 41 H 2.146037 1.081634 2.145994 3.402900 3.867495 42 H 3.908189 3.404875 2.147692 1.083161 2.162224 43 H 3.410123 3.868861 3.377268 2.162206 1.083386 44 H 2.752596 3.992835 4.928377 4.987624 4.058944 45 H 3.461353 4.469164 5.690080 6.121640 5.430952 46 H 3.332403 3.678413 4.770645 5.476100 5.248280 47 H 4.010188 4.742997 5.666715 5.989928 5.425505 48 H 2.668769 3.205882 3.956657 4.270905 3.875590 31 32 33 34 35 31 C 0.000000 32 H 6.400043 0.000000 33 H 2.983899 4.162709 0.000000 34 H 4.434784 5.025064 4.939618 0.000000 35 H 2.823887 7.125636 4.718074 3.490941 0.000000 36 H 7.845980 8.835327 8.538003 5.235575 5.212376 37 H 9.101490 8.414800 9.218583 5.622273 6.806269 38 H 10.990943 9.137106 10.836991 6.999169 8.928238 39 H 9.422559 7.413801 9.462936 4.995950 8.072192 40 H 7.124766 6.524730 7.563120 2.752392 5.623862 41 H 3.367021 5.154870 4.126277 3.169563 4.522640 42 H 3.386795 7.796439 4.661748 6.930406 6.063030 43 H 2.135602 7.883937 3.961898 6.556515 4.572225 44 H 2.821582 5.161000 2.696264 3.633685 2.562705 45 H 4.113814 4.605331 3.796735 2.539871 3.070264 46 H 4.258951 7.389749 6.180066 2.647934 3.061402 47 H 4.432688 8.586419 6.758221 3.889103 2.512487 48 H 3.076761 7.833384 5.640738 3.742941 2.474026 36 37 38 39 40 36 H 0.000000 37 H 2.336614 0.000000 38 H 4.726907 2.457383 0.000000 39 H 6.291865 4.957341 4.303472 0.000000 40 H 4.747487 4.298101 4.956555 2.472110 0.000000 41 H 8.219282 8.790109 10.065035 7.332800 5.455384 42 H 11.095141 12.212113 13.878754 11.571491 9.507770 43 H 9.719472 11.124043 13.085641 11.529193 9.238648 44 H 5.985929 7.000316 8.945472 8.242367 6.075965 45 H 4.836417 5.447413 7.241209 6.598938 4.561326 46 H 5.816652 6.899125 8.475743 6.380803 4.040718 47 H 5.392976 7.007413 8.908414 7.556063 5.157868 48 H 6.714270 8.125836 9.936782 8.085800 5.700249 41 42 43 44 45 41 H 0.000000 42 H 4.287891 0.000000 43 H 4.950473 2.518489 0.000000 44 H 4.475660 5.984571 4.538738 0.000000 45 H 4.538546 7.176806 6.087494 1.771959 0.000000 46 H 3.518023 6.435970 6.082712 4.762103 4.411335 47 H 4.911868 6.909374 6.005933 4.906929 4.853007 48 H 3.563893 5.172132 4.573780 4.424131 4.756254 46 47 48 46 H 0.000000 47 H 1.775960 0.000000 48 H 1.774634 1.771160 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2319115 0.0729734 0.0655469 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.4770320238 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4345758192 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-13308.chk" B after Tr= -0.000018 0.000001 -0.000001 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 6.66D-15 for 3639. Iteration 1 A*A^-1 deviation from orthogonality is 3.41D-15 for 3670 3580. Iteration 1 A^-1*A deviation from unit magnitude is 6.44D-15 for 3639. Iteration 1 A^-1*A deviation from orthogonality is 3.08D-15 for 3670 3580. Error on total polarization charges = 0.01037 SCF Done: E(RwB97XD) = -1794.99735037 A.U. after 4 cycles NFock= 4 Conv=0.84D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000001287 0.000002480 0.000000802 2 9 -0.000001163 0.000001318 0.000001575 3 9 -0.000003038 0.000000295 0.000000418 4 8 -0.000002570 0.000001159 -0.000002924 5 7 -0.000000410 -0.000002788 0.000003223 6 7 0.000000194 -0.000000248 -0.000001242 7 7 0.000002861 -0.000001602 -0.000000558 8 7 -0.000001058 0.000000029 0.000001789 9 7 -0.000000374 -0.000002980 -0.000001974 10 6 0.000001847 -0.000001615 -0.000001450 11 6 0.000003848 0.000000435 0.000000734 12 6 0.000003652 0.000001499 0.000000339 13 6 0.000002054 -0.000000604 0.000002093 14 6 -0.000000040 0.000001442 0.000000791 15 6 -0.000001802 0.000000722 -0.000000998 16 6 0.000000178 0.000000578 0.000002009 17 6 0.000001390 0.000001098 0.000001063 18 6 -0.000000421 0.000000705 -0.000001493 19 6 -0.000000193 -0.000002005 -0.000003115 20 6 0.000000961 0.000000641 -0.000000666 21 6 0.000000243 -0.000000913 0.000000568 22 6 0.000001465 -0.000001781 -0.000000711 23 6 -0.000000272 -0.000001588 0.000000097 24 6 -0.000000669 -0.000002119 -0.000000357 25 6 -0.000000487 -0.000001229 -0.000001069 26 6 0.000000164 -0.000001416 -0.000001390 27 6 -0.000002131 -0.000000337 0.000000804 28 6 0.000001381 -0.000001069 -0.000001531 29 6 -0.000001437 0.000000945 0.000000407 30 6 -0.000000697 0.000001884 0.000001475 31 6 0.000000900 0.000000943 -0.000000276 32 1 0.000002413 -0.000002288 -0.000000615 33 1 0.000000421 0.000000928 -0.000000525 34 1 -0.000000519 -0.000000475 -0.000000033 35 1 -0.000000462 0.000002866 0.000000320 36 1 0.000000598 0.000001576 0.000001009 37 1 0.000000555 0.000000434 0.000000115 38 1 0.000000896 -0.000001188 -0.000000589 39 1 -0.000001260 -0.000002277 -0.000001443 40 1 -0.000001264 -0.000000820 -0.000000673 41 1 -0.000001214 -0.000000633 -0.000000408 42 1 -0.000000640 0.000000635 0.000000018 43 1 -0.000000133 0.000001977 0.000001274 44 1 0.000001863 0.000000240 0.000001844 45 1 0.000001252 0.000000181 -0.000000221 46 1 -0.000001825 0.000001176 0.000000297 47 1 -0.000002017 0.000001984 0.000000846 48 1 -0.000001755 0.000001805 0.000000349 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003848 RMS 0.000001424 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000003991 RMS 0.000000699 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 43 42 45 44 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 DE= 2.38D-10 DEPred=-1.99D-10 R=-1.20D+00 Trust test=-1.20D+00 RLast= 1.91D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 -1 ITU= 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 -1 -1 ITU= 0 -1 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 -1 0 0 -1 -1 -1 ITU= -1 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 1 -1 0 0 ITU= 0 0 0 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 0 -1 0 Eigenvalues --- 0.00025 0.00259 0.00284 0.00393 0.00539 Eigenvalues --- 0.00641 0.00773 0.01090 0.01261 0.01448 Eigenvalues --- 0.01572 0.01670 0.01898 0.01917 0.02015 Eigenvalues --- 0.02077 0.02121 0.02145 0.02161 0.02193 Eigenvalues --- 0.02219 0.02236 0.02240 0.02273 0.02329 Eigenvalues --- 0.02352 0.02403 0.02536 0.02638 0.02718 Eigenvalues --- 0.02802 0.03083 0.03731 0.04170 0.04338 Eigenvalues --- 0.04833 0.04995 0.05372 0.05457 0.05566 Eigenvalues --- 0.05678 0.05861 0.06167 0.06708 0.06925 Eigenvalues --- 0.08065 0.08459 0.08961 0.09113 0.11380 Eigenvalues --- 0.11606 0.12434 0.13770 0.14541 0.14754 Eigenvalues --- 0.15344 0.15446 0.15587 0.15644 0.15802 Eigenvalues --- 0.15962 0.15995 0.16074 0.16400 0.17356 Eigenvalues --- 0.18104 0.18302 0.19672 0.19928 0.21265 Eigenvalues --- 0.21615 0.22048 0.22231 0.22340 0.22356 Eigenvalues --- 0.22698 0.23105 0.23699 0.24411 0.24457 Eigenvalues --- 0.24740 0.25177 0.25808 0.26850 0.28542 Eigenvalues --- 0.28902 0.29183 0.29827 0.30137 0.31359 Eigenvalues --- 0.32193 0.32733 0.33164 0.33914 0.34310 Eigenvalues --- 0.34443 0.34584 0.34829 0.34901 0.35405 Eigenvalues --- 0.35525 0.35532 0.35588 0.35610 0.35709 Eigenvalues --- 0.35778 0.36179 0.36322 0.36578 0.37457 Eigenvalues --- 0.38106 0.38320 0.39219 0.40706 0.41143 Eigenvalues --- 0.41844 0.42984 0.43549 0.43576 0.44411 Eigenvalues --- 0.45637 0.46204 0.46577 0.47072 0.47736 Eigenvalues --- 0.48388 0.48801 0.49420 0.50583 0.51404 Eigenvalues --- 0.51780 0.52732 0.53414 0.55144 0.58007 Eigenvalues --- 0.61589 0.64851 1.26966 En-DIIS/RFO-DIIS IScMMF= 0 using points: 124 123 122 121 120 RFO step: Lambda=-2.87022574D-10. DidBck=T Rises=F RFO-DIIS coefs: -0.02376 -0.05484 0.78654 0.28900 0.00305 Iteration 1 RMS(Cart)= 0.00003442 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27539 0.00000 0.00000 0.00000 0.00000 3.27539 R2 3.24657 0.00000 0.00000 0.00000 0.00000 3.24657 R3 2.55986 0.00000 0.00000 0.00000 0.00000 2.55986 R4 2.54147 0.00000 -0.00001 0.00000 -0.00001 2.54146 R5 2.65407 0.00000 -0.00001 0.00000 -0.00001 2.65406 R6 1.84110 0.00000 0.00000 0.00000 0.00000 1.84110 R7 2.55559 0.00000 0.00000 0.00000 -0.00001 2.55558 R8 2.54012 0.00000 0.00001 0.00000 0.00001 2.54013 R9 2.73569 0.00000 -0.00001 0.00000 -0.00001 2.73568 R10 2.49454 0.00000 0.00000 0.00000 0.00000 2.49454 R11 2.56897 0.00000 0.00000 0.00000 0.00000 2.56897 R12 2.49730 0.00000 0.00000 0.00000 0.00000 2.49730 R13 2.46222 0.00000 0.00000 0.00000 0.00000 2.46222 R14 2.60716 0.00000 0.00000 0.00000 -0.00001 2.60716 R15 2.19182 0.00000 0.00000 0.00000 0.00000 2.19181 R16 2.04248 0.00000 0.00000 0.00000 0.00000 2.04249 R17 2.04180 0.00000 0.00000 0.00000 0.00001 2.04181 R18 2.93579 0.00000 0.00000 0.00000 0.00000 2.93579 R19 2.06050 0.00000 0.00000 0.00000 0.00000 2.06050 R20 2.06040 0.00000 0.00000 0.00000 0.00000 2.06039 R21 2.95522 0.00000 0.00000 0.00000 0.00001 2.95523 R22 2.88413 0.00000 0.00000 0.00000 0.00000 2.88413 R23 2.90170 0.00000 0.00000 0.00000 0.00000 2.90171 R24 2.84683 0.00000 0.00000 0.00000 0.00000 2.84684 R25 2.06379 0.00000 0.00000 0.00000 0.00000 2.06379 R26 2.06364 0.00000 0.00000 0.00000 0.00000 2.06364 R27 2.06424 0.00000 0.00000 0.00000 0.00000 2.06424 R28 2.06410 0.00000 0.00000 0.00000 0.00000 2.06410 R29 2.58135 0.00000 0.00000 0.00000 0.00000 2.58135 R30 2.04049 0.00000 0.00000 0.00000 0.00000 2.04049 R31 2.78673 0.00000 0.00000 0.00000 0.00000 2.78674 R32 2.71259 0.00000 0.00000 0.00000 0.00000 2.71259 R33 2.64608 0.00000 0.00000 0.00000 0.00000 2.64609 R34 2.64536 0.00000 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0.00001 0.00000 0.00000 -3.13978 Item Value Threshold Converged? Maximum Force 0.000004 0.000002 NO RMS Force 0.000001 0.000001 YES Maximum Displacement 0.000146 0.000006 NO RMS Displacement 0.000034 0.000004 NO Predicted change in Energy=-4.714434D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992910 7.927676 6.677242 2 9 0 -2.007012 10.812362 2.835666 3 9 0 2.412020 9.469432 -0.000117 4 8 0 1.072983 8.393438 4.471210 5 7 0 1.117255 11.169699 5.084437 6 7 0 2.151761 10.906553 5.914749 7 7 0 2.699673 12.550835 4.462361 8 7 0 -0.511390 7.358182 6.486227 9 7 0 3.789821 4.281929 11.978595 10 6 0 3.071515 11.759318 5.503183 11 6 0 1.464087 12.145300 4.227274 12 6 0 -0.104884 10.396146 5.145311 13 6 0 -0.064485 9.169027 4.193432 14 6 0 -1.365203 8.319451 4.372164 15 6 0 -1.373772 7.104255 3.433529 16 6 0 -1.499390 7.859307 5.800360 17 6 0 -2.209270 7.235640 8.040533 18 6 0 -0.890953 7.007088 7.765325 19 6 0 2.997873 4.744273 11.268435 20 6 0 0.109682 6.428966 8.681393 21 6 0 -0.108400 6.398437 10.064218 22 6 0 0.832827 5.843606 10.916359 23 6 0 2.017522 5.316184 10.389621 24 6 0 2.251291 5.348932 9.010535 25 6 0 1.300603 5.902594 8.167337 26 6 0 0.062452 9.652386 2.751354 27 6 0 1.187971 9.325452 1.997130 28 6 0 1.313248 9.799672 0.701560 29 6 0 0.352932 10.600266 0.105803 30 6 0 -0.775602 10.932588 0.846865 31 6 0 -0.899267 10.457756 2.141297 32 1 0 4.042589 11.816644 5.974286 33 1 0 0.794624 12.524693 3.468781 34 1 0 0.904682 7.946531 5.320414 35 1 0 -2.219800 8.957047 4.135850 36 1 0 -2.757787 7.022016 8.945749 37 1 0 -1.011582 6.825549 10.485831 38 1 0 0.658239 5.825445 11.985913 39 1 0 3.170011 4.940444 8.605436 40 1 0 1.475421 5.924264 7.098184 41 1 0 1.961279 8.705426 2.430137 42 1 0 0.485434 10.953800 -0.909429 43 1 0 -1.558924 11.555870 0.432557 44 1 0 -0.946215 11.045173 4.900709 45 1 0 -0.210281 10.061440 6.177614 46 1 0 -0.494605 6.482329 3.614656 47 1 0 -2.270387 6.502907 3.599924 48 1 0 -1.365041 7.426676 2.389959 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.904194 0.000000 3 F 8.727966 5.419683 0.000000 4 O 4.649193 4.244121 4.789942 0.000000 5 N 5.471855 3.865967 5.515434 2.843525 0.000000 6 N 5.993558 5.175424 6.092511 3.092461 1.352356 7 N 7.660600 5.274590 5.430607 4.464319 2.190562 8 N 2.553184 5.243552 7.421344 2.764469 4.375518 9 N 9.348864 12.642902 13.126235 8.980342 10.105118 10 C 7.268916 5.814104 5.997068 4.048240 2.083778 11 C 6.607232 3.970116 5.092119 3.780071 1.344179 12 C 4.096443 3.020891 5.802503 2.419220 1.447659 13 C 4.035584 2.884006 4.879464 1.404469 2.488592 14 C 2.848913 2.997891 5.891240 2.441319 3.846277 15 C 3.717702 3.809001 5.631714 2.953877 5.045647 16 C 1.733263 4.215166 7.178938 2.944323 4.279962 17 C 1.718013 6.318583 9.539298 4.985354 5.939789 18 C 2.539612 6.326708 8.790611 4.078015 5.342976 19 C 8.191617 11.531789 12.233176 7.951344 9.113981 20 C 3.986079 7.607041 9.482289 4.744759 6.035549 21 C 4.704314 8.679828 10.820090 6.054538 7.004669 22 C 6.078628 9.902062 11.610767 6.935364 7.903131 23 C 6.760627 10.171877 11.196060 6.737154 7.951044 24 C 6.292520 9.279612 9.909399 5.591323 7.112075 25 C 4.975499 7.966985 8.981363 4.462899 6.105758 26 C 5.265212 2.373886 3.622780 2.358819 2.976260 27 C 6.429385 3.622424 2.346917 2.646307 3.596903 28 C 7.599746 4.074809 1.344883 4.030568 4.596194 29 C 7.843545 3.614757 2.351563 4.944223 5.069047 30 C 6.923818 2.342254 3.608204 4.795876 4.647166 31 C 5.599951 1.354619 4.065348 3.685061 3.638035 32 H 8.069477 6.888917 6.622813 4.774530 3.125372 33 H 6.765515 3.343961 4.897331 4.260237 2.133177 34 H 4.127052 4.781727 5.735795 0.974268 3.238778 35 H 2.848856 2.275511 6.230772 3.357461 4.114801 36 H 2.453900 7.229350 10.618158 6.047901 6.865054 37 H 4.432346 8.683927 11.343115 6.555864 7.251113 38 H 6.777333 10.756390 12.649874 7.952193 8.740831 39 H 7.114990 9.724774 9.754066 5.780356 7.444116 40 H 4.914959 7.361378 7.989449 3.627639 5.630102 41 H 6.571665 4.511205 2.587084 2.247751 3.718915 42 H 8.877718 4.500892 2.596523 5.987649 6.030940 43 H 7.363165 2.555097 4.506532 5.765295 5.380618 44 H 4.130837 2.333215 6.146445 3.360555 2.075372 45 H 3.541977 3.867911 6.737306 2.709393 2.045880 46 H 4.208324 4.652246 5.517049 2.615981 5.170087 47 H 3.467261 4.384617 6.609501 3.938448 5.954734 48 H 4.613216 3.474717 4.914418 3.348163 5.237579 6 7 8 9 10 6 N 0.000000 7 N 2.261261 0.000000 8 N 4.473243 6.431998 0.000000 9 N 9.129026 11.227511 7.624294 0.000000 10 C 1.320054 1.359440 5.759651 9.917574 0.000000 11 C 2.203398 1.321513 5.649945 11.283821 2.088241 12 C 2.438237 3.602034 3.345523 9.962236 3.475029 13 C 3.300557 4.376016 2.955637 9.967355 4.273120 14 C 4.630519 5.868216 2.474327 10.036616 5.726811 15 C 5.748331 6.878713 3.182318 10.375277 6.761188 16 C 4.757068 6.436832 1.302951 8.885042 6.015943 17 C 6.083844 8.071700 2.305143 7.760273 7.401926 18 C 5.280963 7.384802 1.379647 6.862054 6.588030 19 C 8.206799 10.361176 6.482050 1.159858 9.080441 20 C 5.645635 7.873091 2.463317 5.387461 6.876491 21 C 6.530661 8.781690 3.726330 4.831208 7.723596 22 C 7.238034 9.493479 4.871030 3.508703 8.325254 23 C 7.162034 9.377522 5.079532 2.595297 8.154886 24 C 6.362464 8.529615 4.247543 3.509267 7.353049 25 C 5.553218 7.738433 2.868482 4.832023 6.673459 26 C 3.993146 4.275919 4.420626 11.308274 4.589791 27 C 4.333187 4.331939 5.187482 11.482003 4.665174 28 C 5.394963 4.861552 6.538543 12.796500 5.476066 29 C 6.088797 5.318976 7.208881 13.881526 6.153520 30 C 5.852656 5.269542 6.681960 13.747355 6.096318 31 C 4.873308 4.766622 5.351282 12.526006 5.363157 32 H 2.099295 2.151366 6.393645 9.637819 1.080837 33 H 3.231557 2.148743 6.124009 12.220119 3.147829 34 H 3.266523 5.015761 1.926275 8.129250 4.389295 35 H 5.106428 6.101077 3.316520 10.930733 6.141689 36 H 6.955592 8.969531 3.347919 7.718640 8.262812 37 H 6.896095 9.101346 4.065799 5.634875 8.114218 38 H 8.056507 10.295736 5.827853 3.491319 9.113756 39 H 6.623525 8.677807 4.887660 3.492279 7.492043 40 H 5.165381 7.235869 2.525476 5.645541 6.256149 41 H 4.125987 4.411613 4.937714 10.681008 4.472415 42 H 7.024833 6.025736 8.283589 14.884018 6.961197 43 H 6.651709 5.946841 7.440754 14.657090 6.869760 44 H 3.262659 3.968837 4.036934 10.875108 4.124940 45 H 2.522411 4.196071 2.737428 9.113449 3.756039 46 H 5.645126 6.910050 3.002219 9.651609 6.643069 47 H 6.656269 7.875451 3.486590 10.576436 7.732282 48 H 6.074668 6.861032 4.184832 11.331548 6.938803 11 12 13 14 15 11 C 0.000000 12 C 2.522698 0.000000 13 C 3.346024 1.553553 0.000000 14 C 4.760566 2.549278 1.563839 0.000000 15 C 5.839145 3.921329 2.560268 1.535517 0.000000 16 C 5.443026 2.968044 2.521217 1.506480 2.487523 17 C 7.220752 4.774887 4.810226 3.917146 4.683995 18 C 6.668226 4.355237 4.256225 3.668890 4.359703 19 C 10.329842 8.891761 8.888878 8.909371 9.277206 20 C 7.372250 5.318687 5.261184 4.931397 5.495155 21 C 8.340807 6.338559 6.491858 6.137535 6.787149 22 C 9.211607 7.410123 7.553896 7.334006 7.902599 23 C 9.215077 7.603513 7.587616 7.528097 7.942626 24 C 8.348047 6.779814 6.569658 6.589195 6.879334 25 C 7.383915 5.594644 5.322121 5.229824 5.568233 26 C 3.218313 2.512411 1.526217 2.538097 3.003511 27 C 3.605735 3.567759 2.533152 3.629259 3.682321 28 C 4.237378 4.702531 3.806446 4.778962 4.684976 29 C 4.539638 5.064376 4.351022 5.133803 5.126145 30 C 4.232498 4.383409 3.849071 4.427623 4.658838 31 C 3.575548 3.107884 2.562995 3.125094 3.625050 32 H 3.131890 4.461676 5.200901 6.636367 7.615709 33 H 1.080478 2.854923 3.538882 4.813005 5.838179 34 H 4.374648 2.655277 1.924543 2.488097 3.075893 35 H 4.872817 2.750070 2.166480 1.092112 2.154497 36 H 8.144708 5.732885 5.869246 4.953818 5.683910 37 H 8.578941 6.487866 6.781089 6.303469 7.067095 38 H 10.039245 8.262415 8.510266 8.263387 8.883001 39 H 8.601652 7.243071 6.914380 7.064450 7.216416 40 H 6.851535 5.129210 4.619240 4.608389 4.789569 41 H 3.912753 3.807852 2.725409 3.871166 3.833159 42 H 5.363128 6.108955 5.433877 6.185456 6.094007 43 H 4.887320 5.066483 4.698356 5.102199 5.371870 44 H 2.733743 1.090368 2.190345 2.807930 4.226850 45 H 3.309049 1.090314 2.180512 2.761887 4.198650 46 H 6.023373 4.220516 2.781786 2.169511 1.092032 47 H 6.795327 4.715393 3.510905 2.171531 1.092348 48 H 5.800440 4.242371 2.824845 2.173979 1.092277 16 17 18 19 20 16 C 0.000000 17 C 2.431310 0.000000 18 C 2.226558 1.365993 0.000000 19 C 7.734898 6.613668 5.702199 0.000000 20 C 3.596573 2.537512 1.474678 4.227602 0.000000 21 C 4.716935 3.034776 2.503548 3.719587 1.400249 22 C 5.972917 4.411631 3.775464 2.453552 2.420880 23 C 6.316444 5.202721 4.266769 1.435438 2.792164 24 C 5.538484 4.939349 3.764800 2.453796 2.421010 25 C 4.155871 3.756634 2.486852 3.720113 1.399861 26 C 3.866642 6.243140 5.748607 10.258993 6.749669 27 C 4.882217 7.240945 6.555059 10.498573 7.364218 28 C 6.137891 8.534806 7.909096 11.834435 8.745739 29 C 6.585736 8.991414 8.551400 12.879935 9.539374 30 C 5.874184 8.214116 7.955372 12.694230 9.079987 31 C 4.527784 6.848294 6.598248 11.451473 7.747386 32 H 6.812070 8.021267 7.118953 8.895947 7.198838 33 H 5.697771 7.609099 7.193430 11.234939 8.049743 34 H 2.453063 4.195368 3.175602 7.072118 3.772427 35 H 2.120052 4.267307 4.329118 9.790064 5.699092 36 H 3.489713 1.079779 2.208777 6.611400 2.940064 37 H 4.822888 2.753564 2.729224 4.584747 2.161136 38 H 6.859521 5.077133 4.648617 2.675369 3.403676 39 H 6.179928 5.875688 4.633382 2.675758 3.403980 40 H 3.778655 4.023018 2.686505 4.593608 2.150934 41 H 4.904136 7.143549 6.283614 9.740676 6.905713 42 H 7.650926 10.059223 9.629243 13.898595 10.611276 43 H 6.517778 8.773177 8.654888 13.585967 9.854577 44 H 3.356355 5.095718 4.951284 9.788008 6.059526 45 H 2.579441 3.930849 3.509019 8.030005 4.423365 46 H 2.771816 4.805824 4.202442 8.590610 5.102924 47 H 2.697439 4.501071 4.416741 9.468549 5.611731 48 H 3.440356 5.716486 5.412520 10.249763 6.538530 21 22 23 24 25 21 C 0.000000 22 C 1.385601 0.000000 23 C 2.407635 1.399689 0.000000 24 C 2.789238 2.426707 1.399143 0.000000 25 C 2.414395 2.789161 2.407571 1.386121 0.000000 26 C 8.005957 9.042543 8.998226 7.904939 6.702748 27 C 8.679049 9.581338 9.337896 8.132109 7.056918 28 C 10.062248 10.964642 10.698420 9.472490 8.421710 29 C 10.818420 11.820501 11.681152 10.510686 9.378408 30 C 10.293847 11.396469 11.419709 10.343345 9.121446 31 C 8.937350 10.064405 10.147822 9.122090 7.867788 32 H 7.957086 8.390701 8.114929 7.366061 6.877787 33 H 9.046892 10.005239 10.067578 9.182835 8.135394 34 H 5.091818 5.978467 5.818419 4.709338 3.526954 35 H 6.793383 8.061474 8.385729 7.534699 6.162452 36 H 2.942631 4.261979 5.272401 5.281502 4.281304 37 H 1.084398 2.133403 3.385692 3.873400 3.401978 38 H 2.146851 1.083862 2.157579 3.408483 3.872997 39 H 3.873212 3.408592 2.157019 1.083981 2.147638 40 H 3.395687 3.872712 3.390752 2.142444 1.083568 41 H 8.239233 9.026593 8.651215 7.392685 6.419332 42 H 11.896423 12.887359 12.720006 11.529894 10.419542 43 H 11.021435 12.176229 12.282825 11.252800 9.998162 44 H 6.996850 8.149193 8.469546 7.717633 6.493471 45 H 5.341691 6.429146 6.724699 6.024326 4.851574 46 H 6.461660 7.448820 7.319210 6.159549 4.928060 47 H 6.817052 7.974638 8.117541 7.145064 5.828688 48 H 7.844149 8.946297 8.938149 7.824761 6.542674 26 27 28 29 30 26 C 0.000000 27 C 1.393748 0.000000 28 C 2.405792 1.385309 0.000000 29 C 2.825207 2.428901 1.384949 0.000000 30 C 2.443017 2.785968 2.380736 1.390395 0.000000 31 C 1.394882 2.378961 2.720503 2.394064 1.384309 32 H 5.559927 5.492963 6.270495 7.037914 7.091330 33 H 3.049742 3.543392 3.918191 3.899760 3.445991 34 H 3.196773 3.609140 4.993482 5.876981 5.634939 35 H 2.758442 4.040142 4.998679 5.055729 4.099499 36 H 7.296789 8.316137 9.604965 10.031206 9.209428 37 H 8.304618 9.118420 10.487239 11.129032 10.480130 38 H 10.013866 10.597474 11.981658 12.807386 12.337634 39 H 8.132010 8.174746 9.462078 10.593077 10.567359 40 H 5.898330 6.137707 7.480767 8.486363 8.320421 41 H 2.146033 1.081634 2.145996 3.402900 3.867496 42 H 3.908187 3.404873 2.147690 1.083162 2.162228 43 H 3.410122 3.868861 3.377272 2.162207 1.083386 44 H 2.752633 3.992863 4.928416 4.987669 4.058994 45 H 3.461353 4.469142 5.690063 6.121636 5.430964 46 H 3.332397 3.678424 4.770663 5.476109 5.248279 47 H 4.010166 4.742990 5.666711 5.989911 5.425476 48 H 2.668732 3.205859 3.956644 4.270887 3.875565 31 32 33 34 35 31 C 0.000000 32 H 6.400025 0.000000 33 H 2.983908 4.162711 0.000000 34 H 4.434779 5.025115 4.939658 0.000000 35 H 2.823859 7.125634 4.718033 3.490949 0.000000 36 H 7.845953 8.835337 8.537931 5.235596 5.212380 37 H 9.101472 8.414851 9.218547 5.622295 6.806272 38 H 10.990933 9.137175 10.836977 6.999187 8.928244 39 H 9.422571 7.413938 9.463008 4.995963 8.072197 40 H 7.124775 6.524848 7.563181 2.752412 5.623864 41 H 3.367018 5.154854 4.126339 3.169546 4.522631 42 H 3.386795 7.796369 4.661762 6.930395 6.063015 43 H 2.135602 7.883889 3.961876 6.556510 4.572200 44 H 2.821634 5.160998 2.696278 3.633669 2.562674 45 H 4.113833 4.605321 3.796739 2.539837 3.070286 46 H 4.258939 7.389784 6.180094 2.647925 3.061400 47 H 4.432651 8.586447 6.758210 3.889113 2.512485 48 H 3.076723 7.833370 5.640726 3.742921 2.474022 36 37 38 39 40 36 H 0.000000 37 H 2.336597 0.000000 38 H 4.726903 2.457388 0.000000 39 H 6.291864 4.957340 4.303470 0.000000 40 H 4.747484 4.298098 4.956557 2.472114 0.000000 41 H 8.219286 8.790110 10.065042 7.332833 5.455417 42 H 11.095132 12.212103 13.878751 11.571519 9.507795 43 H 9.719442 11.124021 13.085627 11.529208 9.238659 44 H 5.985811 7.000220 8.945387 8.242331 6.075929 45 H 4.836369 5.447367 7.241155 6.598886 4.561279 46 H 5.816684 6.899138 8.475759 6.380808 4.040718 47 H 5.393040 7.007453 8.908458 7.556082 5.157880 48 H 6.714304 8.125849 9.936797 8.085802 5.700249 41 42 43 44 45 41 H 0.000000 42 H 4.287890 0.000000 43 H 4.950474 2.518495 0.000000 44 H 4.475674 5.984619 4.538789 0.000000 45 H 4.538505 7.176803 6.087515 1.771952 0.000000 46 H 3.518041 6.435983 6.082709 4.762082 4.411308 47 H 4.911872 6.909360 6.005900 4.906899 4.853008 48 H 3.563877 5.172120 4.573758 4.424116 4.756236 46 47 48 46 H 0.000000 47 H 1.775962 0.000000 48 H 1.774635 1.771162 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2319116 0.0729733 0.0655469 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.4765321834 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4340759579 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-13308.chk" B after Tr= 0.000012 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= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 5.33D-15 for 3673. Iteration 1 A*A^-1 deviation from orthogonality is 2.65D-15 for 3670 3559. Iteration 1 A^-1*A deviation from unit magnitude is 5.22D-15 for 3673. Iteration 1 A^-1*A deviation from orthogonality is 2.62D-15 for 3670 3559. Error on total polarization charges = 0.01037 SCF Done: E(RwB97XD) = -1794.99735037 A.U. after 4 cycles NFock= 4 Conv=0.69D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000338 0.000001758 0.000001552 2 9 0.000000429 0.000001534 0.000000906 3 9 -0.000001049 -0.000000842 -0.000001235 4 8 0.000000205 -0.000001181 0.000000309 5 7 0.000002085 -0.000000046 -0.000001389 6 7 0.000002441 -0.000000585 0.000000347 7 7 0.000001670 -0.000002061 0.000000020 8 7 0.000000198 0.000000452 -0.000000632 9 7 0.000000475 -0.000003149 -0.000001717 10 6 0.000002853 -0.000002074 -0.000000413 11 6 0.000000059 -0.000000421 0.000000090 12 6 0.000000364 0.000000249 0.000000676 13 6 -0.000001656 0.000000485 -0.000000156 14 6 0.000000550 0.000001445 0.000000340 15 6 -0.000002166 0.000001674 0.000000998 16 6 -0.000000318 0.000001177 0.000000329 17 6 -0.000000108 0.000001193 0.000000568 18 6 0.000000202 0.000000661 0.000001440 19 6 -0.000001144 -0.000002660 -0.000001713 20 6 -0.000000706 -0.000000538 -0.000000114 21 6 0.000000767 -0.000000148 -0.000000663 22 6 0.000000539 -0.000001236 -0.000000954 23 6 0.000000104 -0.000001760 -0.000000972 24 6 -0.000000953 -0.000001312 -0.000001280 25 6 -0.000000633 -0.000001066 -0.000000667 26 6 -0.000000110 0.000000906 0.000000566 27 6 -0.000000221 -0.000000345 -0.000001076 28 6 -0.000002523 0.000000647 0.000000876 29 6 -0.000000380 0.000000700 -0.000000025 30 6 0.000000212 0.000001169 0.000000162 31 6 -0.000000743 0.000001710 0.000001396 32 1 0.000002319 -0.000002402 -0.000001024 33 1 0.000002254 -0.000000155 0.000000582 34 1 -0.000000689 -0.000000245 -0.000000428 35 1 -0.000000425 0.000002030 0.000001291 36 1 0.000000436 0.000001445 0.000000864 37 1 0.000001060 0.000000102 0.000000441 38 1 0.000000979 -0.000001021 -0.000000490 39 1 -0.000000825 -0.000002155 -0.000001696 40 1 -0.000000812 -0.000000906 -0.000000984 41 1 -0.000001010 -0.000000593 -0.000000600 42 1 -0.000001164 0.000000841 0.000000563 43 1 -0.000000175 0.000001889 0.000001151 44 1 0.000001606 0.000000960 0.000000584 45 1 0.000001317 0.000000255 0.000001098 46 1 -0.000001813 0.000000650 -0.000000043 47 1 -0.000001930 0.000001723 0.000000721 48 1 -0.000001907 0.000001246 0.000000403 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003149 RMS 0.000001173 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000001267 RMS 0.000000275 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 43 42 45 44 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 DE= -3.29D-10 DEPred=-4.71D-10 R= 6.98D-01 Trust test= 6.98D-01 RLast= 1.88D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 ITU= -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 -1 ITU= -1 0 -1 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 -1 0 0 -1 -1 ITU= -1 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 1 -1 0 ITU= 0 0 0 0 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 0 -1 Eigenvalues --- 0.00219 0.00349 0.00412 0.00530 0.00651 Eigenvalues --- 0.00909 0.00980 0.01351 0.01555 0.01628 Eigenvalues --- 0.01690 0.01768 0.01914 0.01976 0.02043 Eigenvalues --- 0.02084 0.02133 0.02157 0.02185 0.02195 Eigenvalues --- 0.02226 0.02238 0.02255 0.02300 0.02348 Eigenvalues --- 0.02401 0.02472 0.02635 0.02652 0.02793 Eigenvalues --- 0.02930 0.03376 0.04029 0.04407 0.04637 Eigenvalues --- 0.04978 0.05419 0.05465 0.05522 0.05676 Eigenvalues --- 0.05881 0.06231 0.06356 0.06453 0.07310 Eigenvalues --- 0.08378 0.08675 0.09192 0.09539 0.11771 Eigenvalues --- 0.12276 0.13621 0.14105 0.14610 0.14839 Eigenvalues --- 0.15298 0.15521 0.15618 0.15753 0.15793 Eigenvalues --- 0.15993 0.16002 0.16109 0.16281 0.17471 Eigenvalues --- 0.18208 0.18720 0.19765 0.21040 0.21704 Eigenvalues --- 0.21901 0.22131 0.22305 0.22406 0.22743 Eigenvalues --- 0.23159 0.23704 0.24345 0.24499 0.24839 Eigenvalues --- 0.25185 0.25494 0.26350 0.27182 0.29059 Eigenvalues --- 0.29364 0.29861 0.29942 0.30486 0.31455 Eigenvalues --- 0.32736 0.33347 0.34072 0.34257 0.34492 Eigenvalues --- 0.34577 0.34685 0.35145 0.35386 0.35422 Eigenvalues --- 0.35501 0.35542 0.35619 0.35670 0.35722 Eigenvalues --- 0.35950 0.36212 0.36496 0.37611 0.37785 Eigenvalues --- 0.38315 0.38765 0.40451 0.41166 0.42240 Eigenvalues --- 0.42515 0.43189 0.44052 0.44173 0.45448 Eigenvalues --- 0.46019 0.46541 0.46945 0.47034 0.48316 Eigenvalues --- 0.48503 0.49332 0.49627 0.51172 0.51630 Eigenvalues --- 0.52673 0.53215 0.54315 0.56643 0.59059 Eigenvalues --- 0.62261 0.65220 1.27689 En-DIIS/RFO-DIIS IScMMF= 0 using points: 125 124 123 122 121 RFO step: Lambda=-4.14779491D-11. DidBck=T Rises=F RFO-DIIS coefs: 0.31736 0.06430 0.11031 0.46228 0.04575 Iteration 1 RMS(Cart)= 0.00001126 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27539 0.00000 0.00000 0.00000 0.00000 3.27539 R2 3.24657 0.00000 0.00000 0.00000 0.00000 3.24657 R3 2.55986 0.00000 0.00000 0.00000 0.00000 2.55986 R4 2.54146 0.00000 0.00000 0.00000 0.00000 2.54146 R5 2.65406 0.00000 0.00000 0.00000 0.00000 2.65406 R6 1.84110 0.00000 0.00000 0.00000 0.00000 1.84110 R7 2.55558 0.00000 0.00000 0.00000 0.00000 2.55558 R8 2.54013 0.00000 0.00000 0.00000 0.00000 2.54013 R9 2.73568 0.00000 0.00000 0.00000 0.00000 2.73568 R10 2.49454 0.00000 0.00000 0.00000 0.00000 2.49454 R11 2.56897 0.00000 0.00000 0.00000 0.00000 2.56897 R12 2.49730 0.00000 0.00000 0.00000 0.00000 2.49730 R13 2.46222 0.00000 0.00000 0.00000 0.00000 2.46222 R14 2.60716 0.00000 0.00000 0.00000 0.00000 2.60716 R15 2.19181 0.00000 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0.00000 0.00000 0.00000 0.00000 3.10872 D107 -3.13279 0.00000 -0.00001 0.00000 -0.00001 -3.13280 D108 -0.00193 0.00000 0.00000 0.00000 0.00000 -0.00194 D109 3.13917 0.00000 0.00000 0.00000 0.00000 3.13917 D110 -0.00043 0.00000 0.00000 0.00000 0.00000 -0.00043 D111 0.00235 0.00000 0.00000 0.00000 0.00000 0.00235 D112 -3.13725 0.00000 0.00000 0.00000 0.00000 -3.13725 D113 -3.14042 0.00000 -0.00001 0.00000 -0.00001 -3.14042 D114 0.00063 0.00000 0.00000 0.00000 0.00000 0.00062 D115 -0.00083 0.00000 0.00000 0.00000 0.00000 -0.00083 D116 3.14022 0.00000 0.00000 0.00000 0.00000 3.14022 D117 0.00069 0.00000 0.00000 0.00000 0.00000 0.00069 D118 3.14116 0.00000 0.00000 0.00000 0.00000 3.14116 D119 -3.14036 0.00000 0.00000 0.00000 0.00000 -3.14035 D120 0.00012 0.00000 0.00000 0.00000 0.00000 0.00012 D121 3.13176 0.00000 0.00000 0.00000 0.00001 3.13176 D122 0.00072 0.00000 0.00000 0.00000 0.00000 0.00071 D123 -0.00873 0.00000 0.00000 0.00000 0.00000 -0.00873 D124 -3.13978 0.00000 0.00000 0.00000 0.00000 -3.13978 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000065 0.000006 NO RMS Displacement 0.000011 0.000004 NO Predicted change in Energy=-6.499431D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992906 7.927684 6.677244 2 9 0 -2.007026 10.812341 2.835652 3 9 0 2.412024 9.469440 -0.000116 4 8 0 1.072981 8.393438 4.471211 5 7 0 1.117257 11.169696 5.084437 6 7 0 2.151758 10.906553 5.914758 7 7 0 2.699676 12.550832 4.462371 8 7 0 -0.511386 7.358191 6.486228 9 7 0 3.789808 4.281894 11.978586 10 6 0 3.071514 11.759317 5.503195 11 6 0 1.464090 12.145298 4.227278 12 6 0 -0.104888 10.396149 5.145309 13 6 0 -0.064488 9.169028 4.193430 14 6 0 -1.365203 8.319452 4.372163 15 6 0 -1.373771 7.104251 3.433535 16 6 0 -1.499387 7.859312 5.800360 17 6 0 -2.209266 7.235652 8.040536 18 6 0 -0.890948 7.007100 7.765328 19 6 0 2.997863 4.744249 11.268430 20 6 0 0.109686 6.428975 8.681393 21 6 0 -0.108395 6.398443 10.064218 22 6 0 0.832828 5.843601 10.916356 23 6 0 2.017520 5.316176 10.389617 24 6 0 2.251292 5.348937 9.010531 25 6 0 1.300607 5.902606 8.167336 26 6 0 0.062452 9.652388 2.751352 27 6 0 1.187975 9.325459 1.997131 28 6 0 1.313250 9.799678 0.701561 29 6 0 0.352931 10.600264 0.105799 30 6 0 -0.775608 10.932577 0.846856 31 6 0 -0.899273 10.457748 2.141290 32 1 0 4.042586 11.816645 5.974302 33 1 0 0.794633 12.524690 3.468780 34 1 0 0.904676 7.946535 5.320416 35 1 0 -2.219802 8.957046 4.135850 36 1 0 -2.757783 7.022029 8.945752 37 1 0 -1.011574 6.825557 10.485835 38 1 0 0.658240 5.825437 11.985910 39 1 0 3.170013 4.940452 8.605431 40 1 0 1.475428 5.924283 7.098183 41 1 0 1.961287 8.705439 2.430140 42 1 0 0.485432 10.953797 -0.909433 43 1 0 -1.558935 11.555850 0.432544 44 1 0 -0.946211 11.045180 4.900696 45 1 0 -0.210291 10.061449 6.177614 46 1 0 -0.494595 6.482335 3.614654 47 1 0 -2.270376 6.502892 3.599945 48 1 0 -1.365056 7.426663 2.389962 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.904186 0.000000 3 F 8.727967 5.419683 0.000000 4 O 4.649187 4.244124 4.789946 0.000000 5 N 5.471847 3.865990 5.515431 2.843522 0.000000 6 N 5.993547 5.175447 6.092517 3.092464 1.352357 7 N 7.660590 5.274619 5.430609 4.464319 2.190560 8 N 2.553184 5.243549 7.421344 2.764462 4.375508 9 N 9.348862 12.642914 13.126241 8.980347 10.105129 10 C 7.268906 5.814131 5.997074 4.048243 2.083779 11 C 6.607224 3.970144 5.092117 3.780069 1.344178 12 C 4.096436 3.020905 5.802502 2.419222 1.447659 13 C 4.035579 2.884007 4.879466 1.404470 2.488591 14 C 2.848912 2.997883 5.891242 2.441316 3.846275 15 C 3.717700 3.808991 5.631725 2.953874 5.045646 16 C 1.733262 4.215160 7.178939 2.944317 4.279955 17 C 1.718012 6.318578 9.539298 4.985348 5.939779 18 C 2.539611 6.326705 8.790612 4.078009 5.342964 19 C 8.191614 11.531799 12.233182 7.951348 9.113990 20 C 3.986078 7.607041 9.482288 4.744754 6.035539 21 C 4.704314 8.679831 10.820090 6.054534 7.004662 22 C 6.078627 9.902068 11.610768 6.935362 7.903130 23 C 6.760626 10.171883 11.196061 6.737153 7.951045 24 C 6.292517 9.279612 9.909396 5.591318 7.112067 25 C 4.975496 7.966982 8.981360 4.462891 6.105745 26 C 5.265210 2.373886 3.622780 2.358821 2.976260 27 C 6.429386 3.622425 2.346917 2.646310 3.596898 28 C 7.599745 4.074808 1.344884 4.030571 4.596191 29 C 7.843545 3.614757 2.351563 4.944226 5.069052 30 C 6.923815 2.342254 3.608203 4.795879 4.647177 31 C 5.599947 1.354619 4.065349 3.685063 3.638046 32 H 8.069466 6.888945 6.622822 4.774535 3.125373 33 H 6.765513 3.343992 4.897320 4.260233 2.133177 34 H 4.127043 4.781727 5.735800 0.974268 3.238772 35 H 2.848852 2.275503 6.230777 3.357460 4.114803 36 H 2.453899 7.229345 10.618158 6.047895 6.865044 37 H 4.432349 8.683932 11.343116 6.555861 7.251107 38 H 6.777333 10.756398 12.649875 7.952191 8.740831 39 H 7.114987 9.724771 9.754061 5.780349 7.444105 40 H 4.914958 7.361370 7.989443 3.627626 5.630081 41 H 6.571668 4.511206 2.587084 2.247755 3.718904 42 H 8.877717 4.500890 2.596523 5.987652 6.030945 43 H 7.363161 2.555096 4.506531 5.765298 5.380634 44 H 4.130843 2.333228 6.146435 3.360555 2.075371 45 H 3.541967 3.867920 6.737310 2.709402 2.045881 46 H 4.208331 4.652230 5.517045 2.615969 5.170075 47 H 3.467254 4.384616 6.609517 3.938439 5.954732 48 H 4.613210 3.474706 4.914443 3.348175 5.237592 6 7 8 9 10 6 N 0.000000 7 N 2.261260 0.000000 8 N 4.473230 6.431986 0.000000 9 N 9.129038 11.227521 7.624295 0.000000 10 C 1.320054 1.359439 5.759639 9.917585 0.000000 11 C 2.203398 1.321514 5.649934 11.283832 2.088243 12 C 2.438240 3.602033 3.345518 9.962251 3.475031 13 C 3.300561 4.376017 2.955634 9.967363 4.273124 14 C 4.630518 5.868215 2.474327 10.036617 5.726811 15 C 5.748332 6.878716 3.182314 10.375266 6.761191 16 C 4.757060 6.436824 1.302951 8.885042 6.015936 17 C 6.083829 8.071686 2.305143 7.760271 7.401911 18 C 5.280947 7.384786 1.379648 6.862053 6.588013 19 C 8.206807 10.361182 6.482050 1.159859 9.080448 20 C 5.645621 7.873077 2.463316 5.387461 6.876476 21 C 6.530648 8.781677 3.726330 4.831208 7.723582 22 C 7.238028 9.493471 4.871030 3.508702 8.325246 23 C 7.162032 9.377518 5.079532 2.595296 8.154882 24 C 6.362454 8.529602 4.247541 3.509268 7.353037 25 C 5.553202 7.738416 2.868479 4.832024 6.673442 26 C 3.993152 4.275923 4.420625 11.308281 4.589798 27 C 4.333190 4.331938 5.187481 11.482009 4.665177 28 C 5.394969 4.861555 6.538541 12.796506 5.476073 29 C 6.088809 5.318989 7.208880 13.881534 6.153535 30 C 5.852672 5.269563 6.681958 13.747364 6.096338 31 C 4.873323 4.766639 5.351280 12.526015 5.363175 32 H 2.099296 2.151366 6.393633 9.637831 1.080837 33 H 3.231557 2.148742 6.124001 12.220129 3.147829 34 H 3.266521 5.015757 1.926265 8.129256 4.389295 35 H 5.106430 6.101080 3.316519 10.930735 6.141693 36 H 6.955577 8.969517 3.347919 7.718638 8.262797 37 H 6.896081 9.101333 4.065802 5.634873 8.114203 38 H 8.056502 10.295730 5.827853 3.491317 9.113749 39 H 6.623514 8.677791 4.887657 3.492280 7.492029 40 H 5.165358 7.235844 2.525472 5.645541 6.256125 41 H 4.125984 4.411602 4.937716 10.681014 4.472410 42 H 7.024845 6.025751 8.283588 14.884026 6.961213 43 H 6.651729 5.946870 7.440752 14.657100 6.869786 44 H 3.262660 3.968830 4.036939 10.875129 4.124939 45 H 2.522413 4.196069 2.737428 9.113470 3.756041 46 H 5.645118 6.910039 3.002222 9.651601 6.643061 47 H 6.656265 7.875454 3.486575 10.576402 7.732281 48 H 6.074685 6.861052 4.184833 11.331545 6.938824 11 12 13 14 15 11 C 0.000000 12 C 2.522696 0.000000 13 C 3.346024 1.553554 0.000000 14 C 4.760566 2.549278 1.563837 0.000000 15 C 5.839148 3.921330 2.560268 1.535516 0.000000 16 C 5.443019 2.968040 2.521213 1.506480 2.487521 17 C 7.220741 4.774881 4.810222 3.917145 4.683991 18 C 6.668214 4.355231 4.256222 3.668890 4.359700 19 C 10.329850 8.891773 8.888885 8.909372 9.277196 20 C 7.372239 5.318684 5.261183 4.931396 5.495149 21 C 8.340798 6.338559 6.491858 6.137535 6.787142 22 C 9.211604 7.410127 7.553898 7.334006 7.902590 23 C 9.215076 7.603520 7.587619 7.528097 7.942616 24 C 8.348037 6.779814 6.569657 6.589193 6.879324 25 C 7.383901 5.594639 5.322117 5.229821 5.568224 26 C 3.218315 2.512412 1.526217 2.538098 3.003517 27 C 3.605730 3.567758 2.533153 3.629262 3.682332 28 C 4.237377 4.702530 3.806446 4.778964 4.684986 29 C 4.539647 5.064378 4.351023 5.133804 5.126152 30 C 4.232516 4.383414 3.849072 4.427622 4.658840 31 C 3.575564 3.107889 2.562995 3.125091 3.625050 32 H 3.131892 4.461679 5.200907 6.636368 7.615713 33 H 1.080477 2.854922 3.538880 4.813005 5.838183 34 H 4.374644 2.655276 1.924543 2.488092 3.075888 35 H 4.872820 2.750071 2.166479 1.092112 2.154499 36 H 8.144698 5.732879 5.869243 4.953817 5.683906 37 H 8.578932 6.487867 6.781090 6.303472 7.067092 38 H 10.039244 8.262421 8.510269 8.263388 8.882993 39 H 8.601640 7.243069 6.914377 7.064445 7.216406 40 H 6.851514 5.129200 4.619232 4.608384 4.789562 41 H 3.912741 3.807850 2.725412 3.871172 3.833173 42 H 5.363138 6.108957 5.433877 6.185457 6.094015 43 H 4.887344 5.066489 4.698357 5.102196 5.371868 44 H 2.733735 1.090368 2.190344 2.807934 4.226854 45 H 3.309046 1.090315 2.180518 2.761888 4.198652 46 H 6.023363 4.220511 2.781779 2.169511 1.092032 47 H 6.795332 4.715394 3.510905 2.171532 1.092349 48 H 5.800458 4.242382 2.824856 2.173981 1.092277 16 17 18 19 20 16 C 0.000000 17 C 2.431310 0.000000 18 C 2.226558 1.365993 0.000000 19 C 7.734898 6.613665 5.702198 0.000000 20 C 3.596572 2.537511 1.474677 4.227602 0.000000 21 C 4.716935 3.034776 2.503547 3.719586 1.400249 22 C 5.972917 4.411630 3.775462 2.453550 2.420879 23 C 6.316444 5.202720 4.266768 1.435438 2.792165 24 C 5.538481 4.939348 3.764799 2.453797 2.421010 25 C 4.155868 3.756633 2.486852 3.720114 1.399861 26 C 3.866641 6.243138 5.748606 10.258999 6.749667 27 C 4.882218 7.240945 6.555060 10.498579 7.364217 28 C 6.137890 8.534805 7.909095 11.834441 8.745738 29 C 6.585736 8.991413 8.551400 12.879941 9.539373 30 C 5.874182 8.214114 7.955371 12.694238 9.079986 31 C 4.527781 6.848291 6.598246 11.451481 7.747384 32 H 6.812063 8.021251 7.118936 8.895955 7.198822 33 H 5.697767 7.609093 7.193421 11.234946 8.049735 34 H 2.453054 4.195359 3.175594 7.072123 3.772421 35 H 2.120050 4.267304 4.329117 9.790065 5.699089 36 H 3.489712 1.079779 2.208777 6.611397 2.940064 37 H 4.822891 2.753567 2.729224 4.584744 2.161136 38 H 6.859521 5.077132 4.648615 2.675366 3.403675 39 H 6.179925 5.875687 4.633381 2.675760 3.403980 40 H 3.778651 4.023019 2.686505 4.593609 2.150935 41 H 4.904139 7.143551 6.283616 9.740681 6.905714 42 H 7.650926 10.059222 9.629243 13.898602 10.611274 43 H 6.517775 8.773174 8.654886 13.585975 9.854575 44 H 3.356360 5.095724 4.951288 9.788027 6.059533 45 H 2.579437 3.930841 3.509014 8.030023 4.423366 46 H 2.771820 4.805831 4.202448 8.590604 5.102925 47 H 2.697429 4.501057 4.416725 9.468517 5.611709 48 H 3.440355 5.716481 5.412519 10.249760 6.538528 21 22 23 24 25 21 C 0.000000 22 C 1.385601 0.000000 23 C 2.407635 1.399689 0.000000 24 C 2.789237 2.426706 1.399143 0.000000 25 C 2.414395 2.789160 2.407571 1.386121 0.000000 26 C 8.005957 9.042545 8.998229 7.904937 6.702744 27 C 8.679049 9.581339 9.337897 8.132107 7.056915 28 C 10.062247 10.964643 10.698422 9.472487 8.421706 29 C 10.818421 11.820503 11.681154 10.510684 9.378404 30 C 10.293848 11.396472 11.419712 10.343344 9.121442 31 C 8.937351 10.064409 10.147825 9.122088 7.867784 32 H 7.957070 8.390691 8.114924 7.366048 6.877769 33 H 9.046887 10.005239 10.067578 9.182826 8.135382 34 H 5.091813 5.978464 5.818420 4.709335 3.526948 35 H 6.793382 8.061473 8.385728 7.534697 6.162448 36 H 2.942632 4.261979 5.272401 5.281502 4.281304 37 H 1.084398 2.133402 3.385691 3.873399 3.401978 38 H 2.146850 1.083862 2.157578 3.408482 3.872996 39 H 3.873211 3.408591 2.157019 1.083981 2.147638 40 H 3.395686 3.872711 3.390752 2.142443 1.083569 41 H 8.239233 9.026594 8.651216 7.392683 6.419329 42 H 11.896424 12.887361 12.720008 11.529892 10.419538 43 H 11.021436 12.176233 12.282828 11.252798 9.998158 44 H 6.996860 8.149207 8.469560 7.717640 6.493473 45 H 5.341694 6.429154 6.724711 6.024333 4.851576 46 H 6.461661 7.448818 7.319206 6.159543 4.928057 47 H 6.817030 7.974611 8.117512 7.145036 5.828664 48 H 7.844146 8.946294 8.938146 7.824759 6.542672 26 27 28 29 30 26 C 0.000000 27 C 1.393748 0.000000 28 C 2.405792 1.385308 0.000000 29 C 2.825208 2.428901 1.384949 0.000000 30 C 2.443018 2.785968 2.380735 1.390395 0.000000 31 C 1.394882 2.378962 2.720502 2.394065 1.384310 32 H 5.559935 5.492969 6.270505 7.037931 7.091352 33 H 3.049739 3.543381 3.918182 3.899763 3.446007 34 H 3.196774 3.609144 4.993485 5.876983 5.634940 35 H 2.758445 4.040147 4.998682 5.055733 4.099500 36 H 7.296787 8.316137 9.604964 10.031205 9.209426 37 H 8.304620 9.118422 10.487240 11.129035 10.480133 38 H 10.013869 10.597476 11.981660 12.807390 12.337639 39 H 8.132006 8.174741 9.462072 10.593072 10.567354 40 H 5.898322 6.137700 7.480759 8.486356 8.320412 41 H 2.146034 1.081634 2.145996 3.402901 3.867496 42 H 3.908187 3.404873 2.147690 1.083161 2.162226 43 H 3.410123 3.868862 3.377271 2.162207 1.083386 44 H 2.752626 3.992854 4.928405 4.987661 4.058991 45 H 3.461356 4.469146 5.690066 6.121640 5.430969 46 H 3.332390 3.678420 4.770658 5.476103 5.248269 47 H 4.010177 4.743004 5.666728 5.989929 5.425490 48 H 2.668751 3.205887 3.956668 4.270905 3.875573 31 32 33 34 35 31 C 0.000000 32 H 6.400043 0.000000 33 H 2.983923 4.162712 0.000000 34 H 4.434779 5.025117 4.939653 0.000000 35 H 2.823858 7.125638 4.718039 3.490945 0.000000 36 H 7.845950 8.835320 8.537925 5.235587 5.212377 37 H 9.101475 8.414833 9.218544 5.622290 6.806274 38 H 10.990937 9.137166 10.836979 6.999185 8.928244 39 H 9.422567 7.413923 9.462996 4.995959 8.072193 40 H 7.124766 6.524824 7.563162 2.752401 5.623859 41 H 3.367020 5.154852 4.126322 3.169552 4.522638 42 H 3.386795 7.796388 4.661765 6.930398 6.063018 43 H 2.135602 7.883916 3.961901 6.556511 4.572199 44 H 2.821632 5.160997 2.696271 3.633669 2.562680 45 H 4.113837 4.605324 3.796736 2.539843 3.070284 46 H 4.258929 7.389777 6.180084 2.647917 3.061401 47 H 4.432661 8.586445 6.758220 3.889098 2.512493 48 H 3.076730 7.833392 5.640743 3.742928 2.474022 36 37 38 39 40 36 H 0.000000 37 H 2.336601 0.000000 38 H 4.726903 2.457386 0.000000 39 H 6.291864 4.957340 4.303470 0.000000 40 H 4.747487 4.298099 4.956556 2.472112 0.000000 41 H 8.219287 8.790112 10.065043 7.332828 5.455411 42 H 11.095130 12.212105 13.878754 11.571514 9.507787 43 H 9.719438 11.124025 13.085632 11.529203 9.238650 44 H 5.985818 7.000233 8.945403 8.242334 6.075925 45 H 4.836361 5.447368 7.241164 6.598892 4.561276 46 H 5.816691 6.899144 8.475758 6.380800 4.040716 47 H 5.393025 7.007437 8.908431 7.556054 5.157859 48 H 6.714297 8.125849 9.936794 8.085799 5.700249 41 42 43 44 45 41 H 0.000000 42 H 4.287891 0.000000 43 H 4.950474 2.518493 0.000000 44 H 4.475665 5.984610 4.538788 0.000000 45 H 4.538510 7.176806 6.087520 1.771954 0.000000 46 H 3.518041 6.435976 6.082697 4.762081 4.411309 47 H 4.911886 6.909380 6.005911 4.906908 4.853005 48 H 3.563908 5.172136 4.573758 4.424125 4.756247 46 47 48 46 H 0.000000 47 H 1.775962 0.000000 48 H 1.774635 1.771162 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2319118 0.0729733 0.0655469 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.4767097867 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4342535756 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-13308.chk" B after Tr= -0.000010 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= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 6.44D-15 for 3663. Iteration 1 A*A^-1 deviation from orthogonality is 2.49D-15 for 3245 386. Iteration 1 A^-1*A deviation from unit magnitude is 6.44D-15 for 3663. Iteration 1 A^-1*A deviation from orthogonality is 2.25D-15 for 3672 3473. Error on total polarization charges = 0.01037 SCF Done: E(RwB97XD) = -1794.99735037 A.U. after 3 cycles NFock= 3 Conv=0.46D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000086 0.000001904 0.000001158 2 9 0.000000484 0.000001919 0.000001300 3 9 -0.000001522 -0.000000548 -0.000000729 4 8 -0.000000351 -0.000000327 -0.000000121 5 7 0.000001411 -0.000000430 0.000000195 6 7 0.000001815 -0.000001185 -0.000000278 7 7 0.000002116 -0.000001252 -0.000000318 8 7 -0.000000443 0.000000393 0.000000008 9 7 -0.000000150 -0.000002966 -0.000002016 10 6 0.000001985 -0.000001911 -0.000000824 11 6 0.000001934 -0.000000507 0.000000045 12 6 0.000001177 0.000000193 0.000000232 13 6 -0.000000172 0.000000450 0.000000461 14 6 -0.000000559 0.000001266 0.000000801 15 6 -0.000001792 0.000001296 0.000000404 16 6 -0.000000221 0.000001221 0.000000702 17 6 0.000000198 0.000001258 0.000000893 18 6 -0.000000096 0.000000418 0.000000267 19 6 -0.000000078 -0.000002568 -0.000001668 20 6 0.000000016 -0.000000274 -0.000000204 21 6 0.000000432 -0.000000406 -0.000000022 22 6 0.000000558 -0.000001047 -0.000000582 23 6 -0.000000017 -0.000001726 -0.000001076 24 6 -0.000000651 -0.000001753 -0.000001174 25 6 -0.000000439 -0.000001076 -0.000000767 26 6 -0.000000321 0.000000502 0.000000211 27 6 -0.000000810 -0.000000074 -0.000000226 28 6 -0.000001138 -0.000000021 -0.000000157 29 6 -0.000000802 0.000000801 0.000000234 30 6 -0.000000323 0.000001384 0.000000834 31 6 -0.000000191 0.000001261 0.000000683 32 1 0.000002281 -0.000002428 -0.000000999 33 1 0.000001695 0.000000060 0.000000346 34 1 -0.000000414 -0.000000323 -0.000000453 35 1 -0.000000248 0.000001785 0.000001085 36 1 0.000000453 0.000001443 0.000001040 37 1 0.000000886 0.000000141 0.000000284 38 1 0.000000863 -0.000001124 -0.000000508 39 1 -0.000001039 -0.000002245 -0.000001630 40 1 -0.000001013 -0.000000975 -0.000000827 41 1 -0.000001151 -0.000000583 -0.000000635 42 1 -0.000000971 0.000000801 0.000000273 43 1 -0.000000080 0.000001937 0.000001199 44 1 0.000001300 0.000000908 0.000000900 45 1 0.000001214 0.000000195 0.000000378 46 1 -0.000002011 0.000000794 0.000000064 47 1 -0.000002005 0.000001919 0.000000720 48 1 -0.000001894 0.000001499 0.000000495 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002966 RMS 0.000001083 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000000256 RMS 0.000000071 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 43 42 45 44 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 DE= -4.37D-11 DEPred=-6.50D-11 R= 6.72D-01 Trust test= 6.72D-01 RLast= 7.59D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 ITU= -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 ITU= -1 -1 0 -1 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 -1 0 0 -1 ITU= -1 -1 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 1 -1 ITU= 0 0 0 0 0 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 0 Eigenvalues --- 0.00031 0.00146 0.00320 0.00390 0.00500 Eigenvalues --- 0.00608 0.00884 0.00978 0.01315 0.01459 Eigenvalues --- 0.01625 0.01775 0.01905 0.01979 0.02033 Eigenvalues --- 0.02083 0.02090 0.02121 0.02164 0.02196 Eigenvalues --- 0.02202 0.02216 0.02257 0.02261 0.02296 Eigenvalues --- 0.02395 0.02446 0.02546 0.02713 0.02720 Eigenvalues --- 0.02946 0.03162 0.03841 0.04379 0.04397 Eigenvalues --- 0.04810 0.05012 0.05454 0.05487 0.05503 Eigenvalues --- 0.05743 0.06139 0.06425 0.06847 0.07403 Eigenvalues --- 0.08042 0.08931 0.09056 0.09238 0.11357 Eigenvalues --- 0.12539 0.13657 0.14175 0.14646 0.15016 Eigenvalues --- 0.15167 0.15316 0.15602 0.15770 0.15904 Eigenvalues --- 0.15934 0.16030 0.16062 0.16786 0.17425 Eigenvalues --- 0.18226 0.18965 0.19237 0.19741 0.21124 Eigenvalues --- 0.21444 0.22034 0.22073 0.22195 0.22424 Eigenvalues --- 0.22883 0.23235 0.24150 0.24344 0.24560 Eigenvalues --- 0.24908 0.25412 0.26207 0.26628 0.28064 Eigenvalues --- 0.28503 0.29510 0.30503 0.30939 0.31200 Eigenvalues --- 0.32061 0.32422 0.33491 0.34054 0.34410 Eigenvalues --- 0.34525 0.34638 0.34727 0.35154 0.35409 Eigenvalues --- 0.35501 0.35545 0.35583 0.35641 0.35728 Eigenvalues --- 0.35772 0.36156 0.36441 0.36855 0.37118 Eigenvalues --- 0.38415 0.38767 0.40262 0.40596 0.41974 Eigenvalues --- 0.42581 0.43048 0.43679 0.43947 0.45098 Eigenvalues --- 0.45400 0.45850 0.46431 0.47655 0.48331 Eigenvalues --- 0.48408 0.48800 0.49482 0.50866 0.51138 Eigenvalues --- 0.52129 0.53118 0.53609 0.56776 0.60500 Eigenvalues --- 0.60814 0.63940 1.29350 En-DIIS/RFO-DIIS IScMMF= 0 using points: 126 125 124 123 122 RFO step: Lambda=-3.24311091D-12. DidBck=T Rises=F RFO-DIIS coefs: 0.41162 0.26469 0.06978 0.13934 0.11456 Iteration 1 RMS(Cart)= 0.00001581 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27539 0.00000 0.00000 0.00000 0.00000 3.27539 R2 3.24657 0.00000 0.00000 0.00000 0.00000 3.24657 R3 2.55986 0.00000 0.00000 0.00000 0.00000 2.55986 R4 2.54146 0.00000 0.00000 0.00000 0.00000 2.54147 R5 2.65406 0.00000 0.00000 0.00001 0.00001 2.65407 R6 1.84110 0.00000 0.00000 0.00000 0.00000 1.84110 R7 2.55558 0.00000 0.00000 0.00000 0.00000 2.55558 R8 2.54013 0.00000 0.00000 0.00000 0.00000 2.54013 R9 2.73568 0.00000 0.00000 0.00000 0.00000 2.73568 R10 2.49454 0.00000 0.00000 0.00000 0.00000 2.49454 R11 2.56897 0.00000 0.00000 0.00000 0.00000 2.56897 R12 2.49730 0.00000 0.00000 0.00000 0.00000 2.49730 R13 2.46222 0.00000 0.00000 0.00000 0.00000 2.46222 R14 2.60716 0.00000 0.00000 0.00000 0.00000 2.60716 R15 2.19182 0.00000 0.00000 0.00000 0.00000 2.19181 R16 2.04249 0.00000 0.00000 0.00000 0.00000 2.04248 R17 2.04181 0.00000 0.00000 0.00000 0.00000 2.04181 R18 2.93579 0.00000 0.00000 0.00000 -0.00001 2.93579 R19 2.06050 0.00000 0.00000 0.00000 0.00000 2.06050 R20 2.06040 0.00000 0.00000 0.00000 0.00000 2.06040 R21 2.95522 0.00000 0.00000 0.00000 0.00000 2.95523 R22 2.88413 0.00000 0.00000 0.00000 0.00000 2.88413 R23 2.90171 0.00000 0.00000 0.00000 0.00000 2.90170 R24 2.84683 0.00000 0.00000 0.00000 0.00000 2.84684 R25 2.06379 0.00000 0.00000 0.00000 0.00000 2.06379 R26 2.06364 0.00000 0.00000 0.00000 0.00000 2.06364 R27 2.06424 0.00000 0.00000 0.00000 0.00000 2.06424 R28 2.06410 0.00000 0.00000 0.00000 0.00000 2.06410 R29 2.58135 0.00000 0.00000 0.00000 0.00000 2.58135 R30 2.04049 0.00000 0.00000 0.00000 0.00000 2.04049 R31 2.78674 0.00000 0.00000 0.00000 0.00000 2.78674 R32 2.71258 0.00000 0.00000 0.00000 0.00000 2.71258 R33 2.64609 0.00000 0.00000 0.00000 0.00000 2.64609 R34 2.64535 0.00000 0.00000 0.00000 0.00000 2.64536 R35 2.61841 0.00000 0.00000 0.00000 0.00000 2.61841 R36 2.04922 0.00000 0.00000 0.00000 0.00000 2.04921 R37 2.64503 0.00000 0.00000 0.00000 0.00000 2.64503 R38 2.04820 0.00000 0.00000 0.00000 0.00000 2.04820 R39 2.64400 0.00000 0.00000 0.00000 0.00000 2.64400 R40 2.61939 0.00000 0.00000 0.00000 0.00000 2.61939 R41 2.04843 0.00000 0.00000 0.00000 0.00000 2.04843 R42 2.04765 0.00000 0.00000 0.00000 0.00000 2.04765 R43 2.63380 0.00000 0.00000 0.00000 0.00000 2.63380 R44 2.63594 0.00000 0.00000 0.00000 0.00000 2.63594 R45 2.61785 0.00000 0.00000 0.00000 0.00000 2.61785 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61717 0.00000 0.00000 0.00000 0.00000 2.61717 R48 2.62746 0.00000 0.00000 0.00000 0.00000 2.62747 R49 2.04688 0.00000 0.00000 0.00000 0.00000 2.04688 R50 2.61597 0.00000 0.00000 0.00000 0.00000 2.61597 R51 2.04730 0.00000 0.00000 0.00000 0.00000 2.04730 A1 1.56332 0.00000 0.00000 0.00000 0.00000 1.56332 A2 1.86063 0.00000 0.00000 0.00000 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0.00000 2.04345 D51 -1.06626 0.00000 0.00000 0.00000 0.00001 -1.06625 D52 -2.13105 0.00000 0.00000 0.00000 0.00001 -2.13104 D53 1.04244 0.00000 0.00000 0.00001 0.00001 1.04245 D54 1.00704 0.00000 0.00000 -0.00002 -0.00002 1.00702 D55 3.10351 0.00000 0.00000 -0.00002 -0.00002 3.10349 D56 -1.08916 0.00000 0.00000 -0.00002 -0.00002 -1.08918 D57 -1.13155 0.00000 0.00000 -0.00002 -0.00001 -1.13156 D58 0.96492 0.00000 0.00000 -0.00002 -0.00001 0.96491 D59 3.05543 0.00000 0.00000 -0.00002 -0.00001 3.05542 D60 3.08500 0.00000 0.00000 -0.00002 -0.00002 3.08499 D61 -1.10171 0.00000 0.00000 -0.00002 -0.00001 -1.10173 D62 0.98880 0.00000 0.00000 -0.00002 -0.00002 0.98878 D63 2.36968 0.00000 0.00000 0.00000 0.00001 2.36969 D64 -0.78750 0.00000 0.00000 0.00000 0.00000 -0.78750 D65 -1.76457 0.00000 0.00000 0.00000 0.00001 -1.76456 D66 1.36144 0.00000 0.00000 0.00000 0.00000 1.36144 D67 0.30965 0.00000 0.00000 0.00000 0.00001 0.30966 D68 -2.84753 0.00000 0.00000 0.00000 0.00000 -2.84753 D69 -0.01466 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-3.11603 D88 0.01590 0.00000 0.00000 0.00000 0.00000 0.01590 D89 3.13798 0.00000 0.00000 0.00000 0.00000 3.13798 D90 0.00040 0.00000 0.00000 0.00000 0.00000 0.00040 D91 0.00603 0.00000 0.00000 0.00000 0.00000 0.00603 D92 -3.13155 0.00000 0.00000 0.00000 0.00000 -3.13155 D93 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D94 0.00317 0.00000 0.00000 0.00000 0.00000 0.00317 D95 -0.00402 0.00000 0.00000 0.00000 0.00000 -0.00402 D96 3.14074 0.00000 0.00000 0.00000 0.00000 3.14075 D97 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 D98 -3.13507 0.00000 0.00000 0.00000 0.00000 -3.13507 D99 3.13841 0.00000 0.00000 0.00000 0.00000 3.13841 D100 0.00335 0.00000 0.00000 0.00000 0.00000 0.00335 D101 -3.10965 0.00000 0.00000 0.00000 0.00000 -3.10965 D102 0.02720 0.00000 0.00000 0.00000 0.00000 0.02720 D103 0.00176 0.00000 0.00000 0.00000 0.00000 0.00176 D104 3.13861 0.00000 0.00000 0.00000 0.00000 3.13861 D105 -0.02215 0.00000 0.00000 -0.00001 -0.00001 -0.02215 D106 3.10872 0.00000 0.00000 0.00000 0.00000 3.10872 D107 -3.13280 0.00000 0.00000 -0.00001 -0.00001 -3.13281 D108 -0.00194 0.00000 0.00000 0.00000 0.00000 -0.00194 D109 3.13917 0.00000 0.00000 0.00000 0.00000 3.13917 D110 -0.00043 0.00000 0.00000 0.00000 0.00000 -0.00043 D111 0.00235 0.00000 0.00000 0.00000 0.00000 0.00235 D112 -3.13725 0.00000 0.00000 0.00000 0.00000 -3.13725 D113 -3.14042 0.00000 0.00000 0.00000 0.00000 -3.14042 D114 0.00062 0.00000 0.00000 0.00000 0.00000 0.00062 D115 -0.00083 0.00000 0.00000 0.00000 0.00000 -0.00083 D116 3.14022 0.00000 0.00000 0.00000 0.00000 3.14022 D117 0.00069 0.00000 0.00000 0.00000 0.00000 0.00069 D118 3.14116 0.00000 0.00000 0.00000 0.00000 3.14116 D119 -3.14035 0.00000 0.00000 0.00000 0.00000 -3.14035 D120 0.00012 0.00000 0.00000 0.00000 0.00000 0.00012 D121 3.13176 0.00000 0.00000 0.00000 0.00000 3.13177 D122 0.00071 0.00000 0.00000 0.00000 0.00000 0.00071 D123 -0.00873 0.00000 0.00000 0.00001 0.00001 -0.00873 D124 -3.13978 0.00000 0.00000 0.00000 0.00000 -3.13978 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000075 0.000006 NO RMS Displacement 0.000016 0.000004 NO Predicted change in Energy=-1.073787D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992914 7.927682 6.677250 2 9 0 -2.007014 10.812354 2.835649 3 9 0 2.412033 9.469416 -0.000106 4 8 0 1.072970 8.393433 4.471220 5 7 0 1.117251 11.169691 5.084437 6 7 0 2.151747 10.906547 5.914764 7 7 0 2.699681 12.550820 4.462377 8 7 0 -0.511394 7.358188 6.486223 9 7 0 3.789827 4.281934 11.978588 10 6 0 3.071509 11.759304 5.503203 11 6 0 1.464091 12.145295 4.227283 12 6 0 -0.104894 10.396147 5.145309 13 6 0 -0.064497 9.169027 4.193433 14 6 0 -1.365217 8.319456 4.372163 15 6 0 -1.373793 7.104259 3.433529 16 6 0 -1.499397 7.859314 5.800361 17 6 0 -2.209270 7.235641 8.040535 18 6 0 -0.890952 7.007094 7.765324 19 6 0 2.997880 4.744274 11.268424 20 6 0 0.109687 6.428972 8.681386 21 6 0 -0.108392 6.398439 10.064212 22 6 0 0.832836 5.843603 10.916350 23 6 0 2.017534 5.316191 10.389610 24 6 0 2.251305 5.348954 9.010524 25 6 0 1.300613 5.902612 8.167328 26 6 0 0.062453 9.652383 2.751354 27 6 0 1.187974 9.325442 1.997135 28 6 0 1.313258 9.799663 0.701568 29 6 0 0.352949 10.600261 0.105804 30 6 0 -0.775589 10.932585 0.846858 31 6 0 -0.899261 10.457755 2.141291 32 1 0 4.042579 11.816625 5.974313 33 1 0 0.794636 12.524696 3.468786 34 1 0 0.904663 7.946531 5.320424 35 1 0 -2.219814 8.957054 4.135855 36 1 0 -2.757786 7.022004 8.945747 37 1 0 -1.011576 6.825541 10.485828 38 1 0 0.658246 5.825433 11.985903 39 1 0 3.170029 4.940477 8.605423 40 1 0 1.475432 5.924290 7.098175 41 1 0 1.961276 8.705411 2.430146 42 1 0 0.485459 10.953796 -0.909426 43 1 0 -1.558909 11.555866 0.432545 44 1 0 -0.946217 11.045181 4.900703 45 1 0 -0.210297 10.061445 6.177612 46 1 0 -0.494610 6.482347 3.614631 47 1 0 -2.270393 6.502897 3.599950 48 1 0 -1.365095 7.426678 2.389959 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.904205 0.000000 3 F 8.727971 5.419684 0.000000 4 O 4.649183 4.244122 4.789946 0.000000 5 N 5.471849 3.865976 5.515431 2.843520 0.000000 6 N 5.993543 5.175434 6.092519 3.092462 1.352357 7 N 7.660594 5.274607 5.430612 4.464318 2.190562 8 N 2.553185 5.243551 7.421332 2.764449 4.375505 9 N 9.348863 12.642906 13.126211 8.980329 10.105106 10 C 7.268902 5.814117 5.997075 4.048239 2.083779 11 C 6.607230 3.970132 5.092126 3.780073 1.344179 12 C 4.096440 3.020897 5.802504 2.419220 1.447658 13 C 4.035581 2.884002 4.879468 1.404473 2.488588 14 C 2.848913 2.997885 5.891245 2.441320 3.846274 15 C 3.717701 3.808989 5.631723 2.953883 5.045645 16 C 1.733263 4.215167 7.178937 2.944312 4.279951 17 C 1.718012 6.318592 9.539292 4.985337 5.939781 18 C 2.539612 6.326712 8.790600 4.077996 5.342962 19 C 8.191616 11.531793 12.233150 7.951329 9.113969 20 C 3.986079 7.607043 9.482269 4.744737 6.035532 21 C 4.704313 8.679835 10.820072 6.054517 7.004656 22 C 6.078627 9.902068 11.610745 6.935344 7.903120 23 C 6.760628 10.171878 11.196031 6.737133 7.951026 24 C 6.292522 9.279606 9.909364 5.591297 7.112047 25 C 4.975501 7.966979 8.981333 4.462872 6.105731 26 C 5.265217 2.373885 3.622781 2.358821 2.976256 27 C 6.429388 3.622425 2.346918 2.646311 3.596900 28 C 7.599750 4.074807 1.344885 4.030571 4.596188 29 C 7.843556 3.614757 2.351564 4.944227 5.069043 30 C 6.923831 2.342254 3.608205 4.795880 4.647165 31 C 5.599962 1.354618 4.065350 3.685063 3.638034 32 H 8.069459 6.888930 6.622821 4.774528 3.125372 33 H 6.765524 3.343983 4.897339 4.260244 2.133179 34 H 4.127037 4.781727 5.735799 0.974268 3.238772 35 H 2.848855 2.275512 6.230787 3.357465 4.114799 36 H 2.453899 7.229364 10.618152 6.047885 6.865051 37 H 4.432345 8.683940 11.343104 6.555848 7.251108 38 H 6.777331 10.756400 12.649854 7.952175 8.740824 39 H 7.114992 9.724762 9.754024 5.780328 7.444081 40 H 4.914964 7.361367 7.989414 3.627608 5.630068 41 H 6.571663 4.511205 2.587085 2.247755 3.718913 42 H 8.877730 4.500891 2.596523 5.987652 6.030934 43 H 7.363180 2.555096 4.506533 5.765298 5.380619 44 H 4.130846 2.333226 6.146447 3.360557 2.075370 45 H 3.541968 3.867916 6.737308 2.709394 2.045880 46 H 4.208343 4.652219 5.517018 2.615971 5.170070 47 H 3.467250 4.384626 6.609520 3.938441 5.954729 48 H 4.613205 3.474694 4.914457 3.348197 5.237594 6 7 8 9 10 6 N 0.000000 7 N 2.261260 0.000000 8 N 4.473224 6.431981 0.000000 9 N 9.129007 11.227481 7.624298 0.000000 10 C 1.320053 1.359439 5.759631 9.917543 0.000000 11 C 2.203398 1.321515 5.649933 11.283804 2.088242 12 C 2.438237 3.602035 3.345517 9.962236 3.475029 13 C 3.300560 4.376018 2.955629 9.967354 4.273121 14 C 4.630518 5.868217 2.474328 10.036621 5.726810 15 C 5.748335 6.878717 3.182318 10.375284 6.761191 16 C 4.757054 6.436822 1.302952 8.885045 6.015929 17 C 6.083824 8.071687 2.305143 7.760271 7.401905 18 C 5.280939 7.384782 1.379649 6.862054 6.588003 19 C 8.206779 10.361147 6.482052 1.159858 9.080410 20 C 5.645607 7.873064 2.463317 5.387461 6.876458 21 C 6.530634 8.781664 3.726330 4.831205 7.723565 22 C 7.238009 9.493452 4.871031 3.508697 8.325222 23 C 7.162006 9.377488 5.079533 2.595296 8.154847 24 C 6.362427 8.529570 4.247543 3.509272 7.353000 25 C 5.553182 7.738393 2.868481 4.832027 6.673415 26 C 3.993149 4.275922 4.420619 11.308266 4.589794 27 C 4.333194 4.331944 5.187470 11.481987 4.665180 28 C 5.394968 4.861555 6.538531 12.796481 5.476070 29 C 6.088801 5.318980 7.208874 13.881513 6.153525 30 C 5.852662 5.269550 6.681957 13.747349 6.096325 31 C 4.873312 4.766628 5.351279 12.526002 5.363162 32 H 2.099294 2.151365 6.393621 9.637779 1.080836 33 H 3.231558 2.148744 6.124006 12.220108 3.147830 34 H 3.266520 5.015757 1.926253 8.129243 4.389291 35 H 5.106426 6.101082 3.316519 10.930736 6.141690 36 H 6.955576 8.969524 3.347919 7.718636 8.262796 37 H 6.896075 9.101331 4.065802 5.634868 8.114195 38 H 8.056487 10.295714 5.827854 3.491309 9.113729 39 H 6.623484 8.677753 4.887660 3.492288 7.491987 40 H 5.165341 7.235822 2.525476 5.645546 6.256100 41 H 4.125996 4.411618 4.937699 10.680988 4.472422 42 H 7.024836 6.025739 8.283582 14.884002 6.961201 43 H 6.651714 5.946853 7.440752 14.657086 6.869769 44 H 3.262655 3.968834 4.036937 10.875113 4.124936 45 H 2.522407 4.196068 2.737426 9.113455 3.756036 46 H 5.645119 6.910032 3.002235 9.651632 6.643056 47 H 6.656262 7.875455 3.486570 10.576414 7.732277 48 H 6.074694 6.861060 4.184838 11.331568 6.938832 11 12 13 14 15 11 C 0.000000 12 C 2.522698 0.000000 13 C 3.346027 1.553551 0.000000 14 C 4.760570 2.549277 1.563838 0.000000 15 C 5.839150 3.921329 2.560269 1.535516 0.000000 16 C 5.443020 2.968038 2.521211 1.506481 2.487524 17 C 7.220746 4.774885 4.810221 3.917146 4.683992 18 C 6.668213 4.355232 4.256218 3.668891 4.359704 19 C 10.329826 8.891761 8.888875 8.909375 9.277210 20 C 7.372232 5.318681 5.261176 4.931397 5.495155 21 C 8.340792 6.338556 6.491852 6.137535 6.787148 22 C 9.211592 7.410122 7.553891 7.334007 7.902599 23 C 9.215055 7.603508 7.587609 7.528099 7.942628 24 C 8.348015 6.779802 6.569647 6.589196 6.879339 25 C 7.383886 5.594631 5.322108 5.229824 5.568236 26 C 3.218318 2.512411 1.526217 2.538101 3.003514 27 C 3.605742 3.567760 2.533155 3.629263 3.682327 28 C 4.237382 4.702529 3.806446 4.778966 4.684982 29 C 4.539642 5.064375 4.351023 5.133808 5.126151 30 C 4.232506 4.383409 3.849071 4.427627 4.658840 31 C 3.575555 3.107884 2.562994 3.125097 3.625051 32 H 3.131891 4.461675 5.200902 6.636365 7.615712 33 H 1.080478 2.854927 3.538889 4.813014 5.838190 34 H 4.374648 2.655276 1.924546 2.488097 3.075899 35 H 4.872822 2.750068 2.166481 1.092112 2.154498 36 H 8.144707 5.732888 5.869243 4.953817 5.683903 37 H 8.578934 6.487869 6.781086 6.303471 7.067094 38 H 10.039234 8.262417 8.510263 8.263389 8.883000 39 H 8.601613 7.243055 6.914366 7.064450 7.216423 40 H 6.851501 5.129193 4.619224 4.608389 4.789576 41 H 3.912761 3.807855 2.725413 3.871169 3.833165 42 H 5.363131 6.108953 5.433877 6.185462 6.094015 43 H 4.887329 5.066483 4.698355 5.102201 5.371869 44 H 2.733739 1.090368 2.190345 2.807934 4.226853 45 H 3.309047 1.090314 2.180513 2.761886 4.198650 46 H 6.023358 4.220508 2.781773 2.169512 1.092033 47 H 6.795335 4.715391 3.510905 2.171530 1.092348 48 H 5.800465 4.242381 2.824863 2.173979 1.092277 16 17 18 19 20 16 C 0.000000 17 C 2.431310 0.000000 18 C 2.226559 1.365992 0.000000 19 C 7.734901 6.613666 5.702200 0.000000 20 C 3.596573 2.537512 1.474678 4.227603 0.000000 21 C 4.716935 3.034776 2.503547 3.719585 1.400249 22 C 5.972917 4.411631 3.775463 2.453548 2.420880 23 C 6.316445 5.202721 4.266769 1.435438 2.792165 24 C 5.538485 4.939351 3.764801 2.453798 2.421011 25 C 4.155872 3.756636 2.486854 3.720116 1.399862 26 C 3.866640 6.243139 5.748602 10.258984 6.749658 27 C 4.882214 7.240940 6.555049 10.498555 7.364201 28 C 6.137888 8.534802 7.909086 11.834415 8.745722 29 C 6.585739 8.991417 8.551397 12.879920 9.539363 30 C 5.874188 8.214123 7.955373 12.694223 9.079982 31 C 4.527786 6.848300 6.598248 11.451469 7.747382 32 H 6.812053 8.021241 7.118921 8.895907 7.198798 33 H 5.697773 7.609102 7.193426 11.234928 8.049734 34 H 2.453048 4.195347 3.175580 7.072108 3.772405 35 H 2.120051 4.267306 4.329118 9.790066 5.699091 36 H 3.489712 1.079778 2.208776 6.611397 2.940064 37 H 4.822889 2.753564 2.729223 4.584743 2.161136 38 H 6.859521 5.077132 4.648616 2.675363 3.403676 39 H 6.179929 5.875690 4.633384 2.675763 3.403981 40 H 3.778657 4.023022 2.686508 4.593611 2.150935 41 H 4.904130 7.143538 6.283599 9.740653 6.905691 42 H 7.650929 10.059226 9.629239 13.898578 10.611264 43 H 6.517782 8.773187 8.654891 13.585963 9.854574 44 H 3.356358 5.095728 4.951288 9.788013 6.059529 45 H 2.579433 3.930845 3.509014 8.030011 4.423363 46 H 2.771832 4.805844 4.202463 8.590631 5.102944 47 H 2.697427 4.501049 4.416720 9.468524 5.611706 48 H 3.440356 5.716479 5.412523 10.249780 6.538536 21 22 23 24 25 21 C 0.000000 22 C 1.385601 0.000000 23 C 2.407635 1.399689 0.000000 24 C 2.789238 2.426707 1.399143 0.000000 25 C 2.414396 2.789160 2.407572 1.386121 0.000000 26 C 8.005949 9.042535 8.998213 7.904921 6.702730 27 C 8.679035 9.581321 9.337874 8.132082 7.056893 28 C 10.062233 10.964624 10.698397 9.472460 8.421683 29 C 10.818412 11.820490 11.681134 10.510662 9.378387 30 C 10.293845 11.396465 11.419699 10.343329 9.121432 31 C 8.937349 10.064403 10.147814 9.122076 7.867776 32 H 7.957046 8.390660 8.114881 7.366004 6.877736 33 H 9.046886 10.005232 10.067563 9.182811 8.135374 34 H 5.091796 5.978448 5.818403 4.709319 3.526931 35 H 6.793382 8.061474 8.385729 7.534699 6.162451 36 H 2.942632 4.261979 5.272401 5.281504 4.281305 37 H 1.084398 2.133402 3.385691 3.873400 3.401979 38 H 2.146851 1.083862 2.157578 3.408482 3.872997 39 H 3.873212 3.408592 2.157019 1.083982 2.147639 40 H 3.395687 3.872712 3.390752 2.142444 1.083568 41 H 8.239212 9.026571 8.651188 7.392652 6.419301 42 H 11.896414 12.887347 12.719986 11.529869 10.419520 43 H 11.021436 12.176229 12.282818 11.252786 9.998150 44 H 6.996856 8.149199 8.469548 7.717627 6.493466 45 H 5.341691 6.429148 6.724700 6.024321 4.851568 46 H 6.461679 7.448839 7.319230 6.159569 4.928080 47 H 6.817026 7.974610 8.117516 7.145044 5.828668 48 H 7.844153 8.946304 8.938162 7.824779 6.542688 26 27 28 29 30 26 C 0.000000 27 C 1.393749 0.000000 28 C 2.405791 1.385308 0.000000 29 C 2.825208 2.428902 1.384949 0.000000 30 C 2.443018 2.785969 2.380735 1.390395 0.000000 31 C 1.394882 2.378963 2.720501 2.394065 1.384310 32 H 5.559930 5.492970 6.270501 7.037919 7.091338 33 H 3.049752 3.543402 3.918197 3.899767 3.446002 34 H 3.196775 3.609143 4.993484 5.876984 5.634941 35 H 2.758453 4.040155 4.998692 5.055745 4.099513 36 H 7.296790 8.316132 9.604962 10.031211 9.209438 37 H 8.304617 9.118412 10.487231 11.129032 10.480136 38 H 10.013861 10.597460 11.981643 12.807379 12.337634 39 H 8.131987 8.174713 9.462041 10.593046 10.567336 40 H 5.898308 6.137677 7.480736 8.486338 8.320401 41 H 2.146034 1.081634 2.145995 3.402901 3.867496 42 H 3.908187 3.404873 2.147690 1.083161 2.162227 43 H 3.410123 3.868862 3.377272 2.162208 1.083386 44 H 2.752635 3.992866 4.928415 4.987669 4.058996 45 H 3.461353 4.469145 5.690063 6.121636 5.430965 46 H 3.332371 3.678393 4.770630 5.476079 5.248251 47 H 4.010180 4.743003 5.666731 5.989940 5.425504 48 H 2.668756 3.205896 3.956677 4.270910 3.875572 31 32 33 34 35 31 C 0.000000 32 H 6.400030 0.000000 33 H 2.983920 4.162712 0.000000 34 H 4.434781 5.025109 4.939663 0.000000 35 H 2.823871 7.125633 4.718046 3.490948 0.000000 36 H 7.845962 8.835314 8.537940 5.235575 5.212379 37 H 9.101478 8.414819 9.218550 5.622276 6.806273 38 H 10.990934 9.137139 10.836974 6.999170 8.928244 39 H 9.422552 7.413872 9.462976 4.995945 8.072196 40 H 7.124758 6.524794 7.563155 2.752387 5.623864 41 H 3.367019 5.154862 4.126349 3.169549 4.522641 42 H 3.386795 7.796374 4.661765 6.930398 6.063031 43 H 2.135601 7.883899 3.961888 6.556512 4.572212 44 H 2.821636 5.160993 2.696279 3.633670 2.562678 45 H 4.113833 4.605317 3.796740 2.539837 3.070279 46 H 4.258913 7.389771 6.180082 2.647929 3.061402 47 H 4.432673 8.586439 6.758230 3.889099 2.512497 48 H 3.076729 7.833401 5.640752 3.742949 2.474014 36 37 38 39 40 36 H 0.000000 37 H 2.336599 0.000000 38 H 4.726902 2.457386 0.000000 39 H 6.291866 4.957340 4.303470 0.000000 40 H 4.747487 4.298100 4.956557 2.472113 0.000000 41 H 8.219275 8.790096 10.065022 7.332794 5.455381 42 H 11.095137 12.212102 13.878742 11.571485 9.507768 43 H 9.719456 11.124030 13.085630 11.529187 9.238641 44 H 5.985826 7.000233 8.945397 8.242320 6.075919 45 H 4.836370 5.447371 7.241161 6.598878 4.561269 46 H 5.816700 6.899159 8.475778 6.380827 4.040739 47 H 5.393012 7.007428 8.908429 7.556065 5.157865 48 H 6.714292 8.125850 9.936802 8.085823 5.700268 41 42 43 44 45 41 H 0.000000 42 H 4.287891 0.000000 43 H 4.950475 2.518495 0.000000 44 H 4.475678 5.984617 4.538791 0.000000 45 H 4.538509 7.176801 6.087515 1.771951 0.000000 46 H 3.518011 6.435953 6.082680 4.762078 4.411310 47 H 4.911877 6.909392 6.005927 4.906908 4.853000 48 H 3.563919 5.172142 4.573754 4.424122 4.756245 46 47 48 46 H 0.000000 47 H 1.775963 0.000000 48 H 1.774634 1.771162 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2319112 0.0729735 0.0655471 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.4774152736 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4349590495 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-13308.chk" B after Tr= 0.000010 -0.000008 0.000013 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 6.33D-15 for 3657. Iteration 1 A*A^-1 deviation from orthogonality is 2.81D-15 for 3670 3559. Iteration 1 A^-1*A deviation from unit magnitude is 6.00D-15 for 3655. Iteration 1 A^-1*A deviation from orthogonality is 2.64D-15 for 3634 726. Error on total polarization charges = 0.01037 SCF Done: E(RwB97XD) = -1794.99735037 A.U. after 3 cycles NFock= 3 Conv=0.60D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000608 0.000001588 0.000000927 2 9 0.000000201 0.000002158 0.000001376 3 9 -0.000002392 -0.000000290 -0.000000267 4 8 -0.000001432 0.000000873 -0.000001706 5 7 0.000002172 0.000001263 0.000001152 6 7 0.000001753 -0.000002465 -0.000000753 7 7 0.000000285 -0.000001147 0.000000111 8 7 -0.000001056 0.000000907 0.000000805 9 7 0.000000197 -0.000003623 -0.000001925 10 6 0.000002934 -0.000001419 -0.000000735 11 6 0.000002171 -0.000000922 -0.000001184 12 6 0.000000566 0.000000643 0.000001198 13 6 0.000001054 -0.000001219 -0.000000294 14 6 0.000000652 0.000001958 0.000001384 15 6 -0.000001390 0.000001295 0.000000839 16 6 -0.000000618 0.000000234 0.000000317 17 6 0.000000083 0.000001237 0.000000760 18 6 0.000000677 -0.000000114 -0.000000094 19 6 -0.000000107 -0.000001837 -0.000001652 20 6 0.000000136 -0.000000193 -0.000000127 21 6 0.000000745 -0.000000960 -0.000000404 22 6 -0.000000038 -0.000000689 -0.000000878 23 6 -0.000000198 -0.000002104 -0.000001036 24 6 -0.000001030 -0.000001877 -0.000001767 25 6 -0.000000860 -0.000000690 -0.000000132 26 6 -0.000000430 0.000000751 0.000000232 27 6 -0.000001064 0.000000052 0.000000368 28 6 -0.000000616 0.000000134 -0.000001099 29 6 -0.000000516 0.000000558 0.000000448 30 6 -0.000000103 0.000001404 0.000000942 31 6 -0.000000278 0.000000609 0.000000400 32 1 0.000002531 -0.000002342 -0.000000861 33 1 0.000002346 -0.000000543 0.000000778 34 1 -0.000000839 -0.000000626 0.000000209 35 1 -0.000000207 0.000001879 0.000001049 36 1 0.000000322 0.000001831 0.000001478 37 1 0.000000879 0.000000395 0.000000398 38 1 0.000000963 -0.000001026 -0.000000488 39 1 -0.000001024 -0.000002209 -0.000001580 40 1 -0.000000895 -0.000000941 -0.000000862 41 1 -0.000000900 -0.000000535 -0.000000573 42 1 -0.000001063 0.000000787 0.000000210 43 1 -0.000000097 0.000001875 0.000001075 44 1 0.000000961 0.000000948 0.000000278 45 1 0.000001369 0.000000293 0.000000641 46 1 -0.000002363 0.000001000 0.000000211 47 1 -0.000002136 0.000001634 0.000000583 48 1 -0.000001950 0.000001464 0.000000250 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003623 RMS 0.000001194 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000001794 RMS 0.000000326 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 43 42 45 44 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 DE= 3.00D-11 DEPred=-1.07D-11 R=-2.80D+00 Trust test=-2.80D+00 RLast= 7.90D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 ITU= 0 -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 ITU= -1 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 -1 0 0 ITU= -1 -1 -1 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 1 ITU= -1 0 0 0 0 0 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 Eigenvalues --- 0.00218 0.00318 0.00336 0.00443 0.00548 Eigenvalues --- 0.00733 0.00932 0.01022 0.01332 0.01603 Eigenvalues --- 0.01652 0.01792 0.01892 0.01973 0.02048 Eigenvalues --- 0.02055 0.02126 0.02148 0.02174 0.02192 Eigenvalues --- 0.02222 0.02244 0.02254 0.02287 0.02340 Eigenvalues --- 0.02419 0.02430 0.02570 0.02630 0.02802 Eigenvalues --- 0.02926 0.03014 0.04043 0.04459 0.04559 Eigenvalues --- 0.05017 0.05325 0.05450 0.05475 0.05753 Eigenvalues --- 0.05761 0.06108 0.06483 0.07013 0.07447 Eigenvalues --- 0.07805 0.08375 0.09040 0.09287 0.11589 Eigenvalues --- 0.11788 0.13691 0.13940 0.14530 0.14871 Eigenvalues --- 0.15327 0.15526 0.15544 0.15711 0.15766 Eigenvalues --- 0.15988 0.16015 0.16070 0.16419 0.17720 Eigenvalues --- 0.18664 0.19077 0.19563 0.20291 0.21417 Eigenvalues --- 0.21731 0.22002 0.22140 0.22434 0.22613 Eigenvalues --- 0.22944 0.23241 0.23718 0.24241 0.24456 Eigenvalues --- 0.24818 0.25242 0.25842 0.26693 0.27270 Eigenvalues --- 0.28947 0.29322 0.29999 0.30371 0.31229 Eigenvalues --- 0.32242 0.32950 0.33718 0.34176 0.34442 Eigenvalues --- 0.34508 0.34649 0.34725 0.35191 0.35342 Eigenvalues --- 0.35491 0.35529 0.35587 0.35659 0.35762 Eigenvalues --- 0.35873 0.36112 0.36211 0.36823 0.37348 Eigenvalues --- 0.38015 0.38920 0.39541 0.40161 0.42000 Eigenvalues --- 0.42365 0.43052 0.43277 0.43708 0.45181 Eigenvalues --- 0.45873 0.46142 0.46295 0.47220 0.48174 Eigenvalues --- 0.48361 0.48786 0.49623 0.50613 0.51114 Eigenvalues --- 0.52095 0.52676 0.53993 0.56028 0.58759 Eigenvalues --- 0.61733 0.63500 1.27722 En-DIIS/RFO-DIIS IScMMF= 0 using points: 127 126 125 124 123 RFO step: Lambda=-6.21146556D-11. DidBck=T Rises=F RFO-DIIS coefs: 0.03898 0.56825 0.26467 0.04518 0.08293 Iteration 1 RMS(Cart)= 0.00001359 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27539 0.00000 0.00000 0.00000 0.00000 3.27539 R2 3.24657 0.00000 0.00000 0.00000 0.00000 3.24657 R3 2.55986 0.00000 0.00000 0.00000 0.00000 2.55986 R4 2.54147 0.00000 0.00000 0.00000 0.00000 2.54146 R5 2.65407 0.00000 -0.00001 0.00000 0.00000 2.65406 R6 1.84110 0.00000 0.00000 0.00000 0.00000 1.84110 R7 2.55558 0.00000 0.00000 0.00000 0.00000 2.55559 R8 2.54013 0.00000 0.00000 0.00000 0.00000 2.54013 R9 2.73568 0.00000 0.00000 0.00000 0.00000 2.73568 R10 2.49454 0.00000 0.00000 0.00000 0.00000 2.49454 R11 2.56897 0.00000 0.00000 0.00000 0.00000 2.56897 R12 2.49730 0.00000 0.00000 0.00000 0.00000 2.49730 R13 2.46222 0.00000 0.00000 0.00000 0.00000 2.46222 R14 2.60716 0.00000 0.00000 0.00000 0.00000 2.60716 R15 2.19181 0.00000 0.00000 0.00000 0.00000 2.19182 R16 2.04248 0.00000 0.00000 0.00000 0.00000 2.04249 R17 2.04181 0.00000 0.00000 0.00000 0.00000 2.04180 R18 2.93579 0.00000 0.00000 0.00000 0.00001 2.93579 R19 2.06050 0.00000 0.00000 0.00000 0.00000 2.06050 R20 2.06040 0.00000 0.00000 0.00000 0.00000 2.06040 R21 2.95523 0.00000 0.00000 0.00000 0.00000 2.95522 R22 2.88413 0.00000 0.00000 0.00000 0.00000 2.88413 R23 2.90170 0.00000 0.00000 0.00000 0.00000 2.90171 R24 2.84684 0.00000 0.00000 0.00000 0.00000 2.84684 R25 2.06379 0.00000 0.00000 0.00000 0.00000 2.06379 R26 2.06364 0.00000 0.00000 0.00000 0.00000 2.06364 R27 2.06424 0.00000 0.00000 0.00000 0.00000 2.06424 R28 2.06410 0.00000 0.00000 0.00000 0.00000 2.06410 R29 2.58135 0.00000 0.00000 0.00000 0.00000 2.58135 R30 2.04049 0.00000 0.00000 0.00000 0.00000 2.04049 R31 2.78674 0.00000 0.00000 0.00000 0.00000 2.78674 R32 2.71258 0.00000 0.00000 0.00000 0.00000 2.71258 R33 2.64609 0.00000 0.00000 0.00000 0.00000 2.64609 R34 2.64536 0.00000 0.00000 0.00000 0.00000 2.64535 R35 2.61841 0.00000 0.00000 0.00000 0.00000 2.61841 R36 2.04921 0.00000 0.00000 0.00000 0.00000 2.04922 R37 2.64503 0.00000 0.00000 0.00000 0.00000 2.64503 R38 2.04820 0.00000 0.00000 0.00000 0.00000 2.04820 R39 2.64400 0.00000 0.00000 0.00000 0.00000 2.64400 R40 2.61939 0.00000 0.00000 0.00000 0.00000 2.61939 R41 2.04843 0.00000 0.00000 0.00000 0.00000 2.04843 R42 2.04765 0.00000 0.00000 0.00000 0.00000 2.04765 R43 2.63380 0.00000 0.00000 0.00000 0.00000 2.63380 R44 2.63594 0.00000 0.00000 0.00000 0.00000 2.63594 R45 2.61785 0.00000 0.00000 0.00000 0.00000 2.61785 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61717 0.00000 0.00000 0.00000 0.00000 2.61717 R48 2.62747 0.00000 0.00000 0.00000 0.00000 2.62746 R49 2.04688 0.00000 0.00000 0.00000 0.00000 2.04688 R50 2.61597 0.00000 0.00000 0.00000 0.00000 2.61597 R51 2.04730 0.00000 0.00000 0.00000 0.00000 2.04730 A1 1.56332 0.00000 0.00000 0.00000 0.00000 1.56333 A2 1.86064 0.00000 0.00000 0.00000 0.00000 1.86063 A3 1.91279 0.00000 0.00000 0.00000 0.00000 1.91280 A4 2.11298 0.00000 0.00000 0.00000 0.00000 2.11298 A5 2.25554 0.00000 0.00000 0.00000 0.00000 2.25553 A6 1.78838 0.00000 0.00000 0.00000 0.00000 1.78838 A7 1.78572 0.00000 0.00000 0.00000 0.00000 1.78572 A8 1.95767 0.00000 0.00000 0.00000 0.00000 1.95767 A9 2.00894 0.00000 0.00000 0.00000 0.00000 2.00893 A10 2.12277 0.00000 0.00000 0.00000 0.00000 2.12277 A11 2.15146 0.00000 0.00000 0.00000 0.00000 2.15146 A12 1.92894 0.00000 0.00000 0.00000 0.00000 1.92894 A13 2.14437 0.00000 0.00000 0.00000 0.00000 2.14437 A14 2.20985 0.00000 0.00000 0.00000 0.00000 2.20985 A15 1.95449 0.00000 0.00000 0.00000 0.00000 1.95449 A16 1.90065 0.00000 0.00000 0.00000 0.00000 1.90065 A17 1.86028 0.00000 0.00000 0.00000 0.00000 1.86028 A18 1.93134 0.00000 0.00000 0.00000 -0.00001 1.93133 A19 1.91787 0.00000 0.00000 0.00000 0.00000 1.91787 A20 1.89709 0.00000 0.00000 0.00000 0.00000 1.89709 A21 1.91354 0.00000 0.00000 0.00000 0.00000 1.91354 A22 1.92945 0.00000 0.00000 0.00000 0.00000 1.92945 A23 1.86963 0.00000 0.00000 0.00000 0.00000 1.86964 A24 1.91501 0.00000 0.00000 0.00000 0.00000 1.91501 A25 1.90809 0.00000 0.00000 0.00000 0.00000 1.90809 A26 1.92754 0.00000 0.00000 0.00000 0.00000 1.92754 A27 1.94412 0.00000 0.00000 0.00000 0.00000 1.94412 A28 1.92662 0.00000 0.00001 0.00000 0.00001 1.92663 A29 1.88490 0.00000 0.00000 0.00000 0.00000 1.88490 A30 1.91484 0.00000 0.00000 0.00000 0.00000 1.91484 A31 1.90222 0.00000 0.00000 0.00000 0.00000 1.90222 A32 1.88995 0.00000 0.00000 0.00000 0.00000 1.88994 A33 1.92285 0.00000 0.00000 0.00000 0.00000 1.92285 A34 1.92531 0.00000 0.00000 0.00000 0.00000 1.92531 A35 1.92877 0.00000 0.00000 0.00000 0.00000 1.92877 A36 1.89867 0.00000 0.00000 0.00000 0.00000 1.89867 A37 1.89667 0.00000 0.00000 0.00000 0.00000 1.89667 A38 1.89083 0.00000 0.00000 0.00000 0.00000 1.89083 A39 1.98477 0.00000 0.00000 0.00000 0.00000 1.98477 A40 2.14638 0.00000 0.00000 0.00000 0.00000 2.14638 A41 2.15193 0.00000 0.00000 0.00000 0.00000 2.15193 A42 1.92595 0.00000 0.00000 0.00000 0.00000 1.92595 A43 2.10973 0.00000 0.00000 0.00000 0.00000 2.10973 A44 2.24728 0.00000 0.00000 0.00000 0.00000 2.24729 A45 1.99295 0.00000 0.00000 0.00000 0.00000 1.99295 A46 2.08175 0.00000 0.00000 0.00000 0.00000 2.08175 A47 2.20844 0.00000 0.00000 0.00000 0.00000 2.20844 A48 2.11336 0.00000 0.00000 0.00000 0.00000 2.11336 A49 2.09043 0.00000 0.00000 0.00000 0.00000 2.09043 A50 2.07939 0.00000 0.00000 0.00000 0.00000 2.07939 A51 2.10631 0.00000 0.00000 0.00000 0.00000 2.10631 A52 2.10029 0.00000 0.00000 0.00000 0.00000 2.10029 A53 2.07645 0.00000 0.00000 0.00000 0.00000 2.07645 A54 2.08794 0.00000 0.00000 0.00000 0.00000 2.08794 A55 2.09921 0.00000 0.00000 0.00000 0.00000 2.09922 A56 2.09599 0.00000 0.00000 0.00000 0.00000 2.09599 A57 2.09185 0.00000 0.00000 0.00000 0.00000 2.09185 A58 2.09286 0.00000 0.00000 0.00000 0.00000 2.09286 A59 2.09847 0.00000 0.00000 0.00000 0.00000 2.09847 A60 2.08788 0.00000 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0.01590 0.00000 0.00000 0.00000 0.00000 0.01590 D89 3.13798 0.00000 0.00000 0.00000 0.00000 3.13798 D90 0.00040 0.00000 0.00000 0.00000 0.00000 0.00040 D91 0.00603 0.00000 0.00000 0.00000 0.00000 0.00603 D92 -3.13155 0.00000 0.00000 0.00000 0.00001 -3.13154 D93 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D94 0.00317 0.00000 0.00000 0.00000 0.00000 0.00317 D95 -0.00402 0.00000 0.00000 0.00000 0.00000 -0.00401 D96 3.14075 0.00000 0.00000 0.00000 0.00000 3.14074 D97 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 D98 -3.13507 0.00000 0.00000 0.00000 0.00000 -3.13507 D99 3.13841 0.00000 0.00000 0.00000 0.00000 3.13841 D100 0.00335 0.00000 0.00000 0.00000 0.00000 0.00335 D101 -3.10965 0.00000 0.00000 0.00000 -0.00001 -3.10965 D102 0.02720 0.00000 0.00000 0.00000 0.00000 0.02720 D103 0.00176 0.00000 0.00000 0.00000 0.00000 0.00176 D104 3.13861 0.00000 0.00000 0.00000 0.00000 3.13861 D105 -0.02215 0.00000 0.00001 0.00000 0.00001 -0.02215 D106 3.10872 0.00000 0.00000 0.00000 0.00000 3.10872 D107 -3.13281 0.00000 0.00001 0.00000 0.00000 -3.13280 D108 -0.00194 0.00000 0.00000 0.00000 0.00000 -0.00194 D109 3.13917 0.00000 0.00000 0.00000 0.00000 3.13917 D110 -0.00043 0.00000 0.00000 0.00000 0.00000 -0.00043 D111 0.00235 0.00000 0.00000 0.00000 0.00000 0.00235 D112 -3.13725 0.00000 0.00000 0.00000 0.00000 -3.13725 D113 -3.14042 0.00000 0.00000 0.00000 0.00000 -3.14043 D114 0.00062 0.00000 0.00000 0.00000 0.00000 0.00062 D115 -0.00083 0.00000 0.00000 0.00000 0.00000 -0.00083 D116 3.14022 0.00000 0.00000 0.00000 0.00000 3.14022 D117 0.00069 0.00000 0.00000 0.00000 0.00000 0.00069 D118 3.14116 0.00000 0.00000 0.00000 0.00000 3.14116 D119 -3.14035 0.00000 0.00000 0.00000 0.00000 -3.14036 D120 0.00012 0.00000 0.00000 0.00000 0.00000 0.00012 D121 3.13177 0.00000 0.00000 0.00000 0.00000 3.13177 D122 0.00071 0.00000 0.00000 0.00000 0.00000 0.00072 D123 -0.00873 0.00000 -0.00001 0.00000 0.00000 -0.00873 D124 -3.13978 0.00000 0.00000 0.00000 0.00000 -3.13978 Item Value Threshold Converged? Maximum Force 0.000002 0.000002 NO 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=-9.783520D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992916 7.927665 6.677236 2 9 0 -2.007022 10.812349 2.835657 3 9 0 2.412020 9.469438 -0.000118 4 8 0 1.072977 8.393428 4.471207 5 7 0 1.117262 11.169684 5.084445 6 7 0 2.151766 10.906532 5.914761 7 7 0 2.699684 12.550818 4.462383 8 7 0 -0.511395 7.358180 6.486224 9 7 0 3.789831 4.281948 11.978589 10 6 0 3.071524 11.759295 5.503201 11 6 0 1.464097 12.145290 4.227289 12 6 0 -0.104884 10.396139 5.145314 13 6 0 -0.064489 9.169023 4.193430 14 6 0 -1.365208 8.319451 4.372160 15 6 0 -1.373781 7.104255 3.433525 16 6 0 -1.499394 7.859303 5.800355 17 6 0 -2.209276 7.235636 8.040530 18 6 0 -0.890958 7.007085 7.765323 19 6 0 2.997879 4.744290 11.268431 20 6 0 0.109678 6.428967 8.681390 21 6 0 -0.108399 6.398442 10.064215 22 6 0 0.832831 5.843617 10.916355 23 6 0 2.017528 5.316199 10.389617 24 6 0 2.251294 5.348949 9.010530 25 6 0 1.300602 5.902604 8.167333 26 6 0 0.062452 9.652388 2.751354 27 6 0 1.187972 9.325456 1.997129 28 6 0 1.313248 9.799680 0.701561 29 6 0 0.352933 10.600274 0.105804 30 6 0 -0.775603 10.932590 0.846863 31 6 0 -0.899270 10.457755 2.141294 32 1 0 4.042597 11.816617 5.974306 33 1 0 0.794640 12.524689 3.468796 34 1 0 0.904672 7.946526 5.320413 35 1 0 -2.219805 8.957048 4.135851 36 1 0 -2.757795 7.022012 8.945745 37 1 0 -1.011580 6.825554 10.485831 38 1 0 0.658248 5.825462 11.985910 39 1 0 3.170019 4.940470 8.605430 40 1 0 1.475420 5.924275 7.098180 41 1 0 1.961280 8.705430 2.430135 42 1 0 0.485436 10.953810 -0.909427 43 1 0 -1.558928 11.555868 0.432554 44 1 0 -0.946205 11.045175 4.900705 45 1 0 -0.210288 10.061436 6.177617 46 1 0 -0.494607 6.482334 3.614643 47 1 0 -2.270389 6.502900 3.599929 48 1 0 -1.365061 7.426674 2.389955 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.904194 0.000000 3 F 8.727970 5.419683 0.000000 4 O 4.649192 4.244125 4.789946 0.000000 5 N 5.471859 3.865991 5.515434 2.843523 0.000000 6 N 5.993560 5.175448 6.092517 3.092463 1.352358 7 N 7.660602 5.274618 5.430614 4.464320 2.190560 8 N 2.553183 5.243550 7.421347 2.764465 4.375508 9 N 9.348863 12.642897 13.126227 8.980331 10.105086 10 C 7.268919 5.814132 5.997075 4.048242 2.083780 11 C 6.607235 3.970143 5.092123 3.780071 1.344178 12 C 4.096447 3.020906 5.802504 2.419221 1.447660 13 C 4.035585 2.884008 4.879466 1.404471 2.488592 14 C 2.848913 2.997884 5.891242 2.441317 3.846276 15 C 3.717696 3.808990 5.631721 2.953875 5.045647 16 C 1.733263 4.215163 7.178941 2.944320 4.279959 17 C 1.718012 6.318582 9.539301 4.985352 5.939784 18 C 2.539611 6.326708 8.790616 4.078013 5.342966 19 C 8.191616 11.531784 12.233170 7.951334 9.113951 20 C 3.986078 7.607039 9.482289 4.744754 6.035531 21 C 4.704315 8.679826 10.820089 6.054532 7.004649 22 C 6.078629 9.902058 11.610762 6.935354 7.903106 23 C 6.760627 10.171872 11.196053 6.737142 7.951014 24 C 6.292517 9.279603 9.909391 5.591308 7.112041 25 C 4.975496 7.966978 8.981359 4.462887 6.105731 26 C 5.265216 2.373886 3.622781 2.358822 2.976260 27 C 6.429389 3.622425 2.346917 2.646311 3.596901 28 C 7.599749 4.074808 1.344884 4.030572 4.596193 29 C 7.843550 3.614757 2.351563 4.944227 5.069052 30 C 6.923821 2.342254 3.608203 4.795880 4.647177 31 C 5.599953 1.354619 4.065349 3.685064 3.638046 32 H 8.069479 6.888945 6.622822 4.774534 3.125373 33 H 6.765523 3.343992 4.897330 4.260237 2.133177 34 H 4.127047 4.781727 5.735801 0.974268 3.238769 35 H 2.848854 2.275504 6.230777 3.357462 4.114804 36 H 2.453899 7.229349 10.618161 6.047899 6.865049 37 H 4.432351 8.683928 11.343116 6.555861 7.251098 38 H 6.777335 10.756386 12.649867 7.952183 8.740803 39 H 7.114986 9.724762 9.754054 5.780337 7.444076 40 H 4.914956 7.361370 7.989445 3.627625 5.630073 41 H 6.571670 4.511206 2.587084 2.247755 3.718908 42 H 8.877722 4.500890 2.596523 5.987653 6.030945 43 H 7.363167 2.555096 4.506531 5.765299 5.380634 44 H 4.130854 2.333229 6.146437 3.360555 2.075370 45 H 3.541978 3.867922 6.737312 2.709401 2.045882 46 H 4.208326 4.652230 5.517043 2.615970 5.170076 47 H 3.467250 4.384613 6.609512 3.938441 5.954733 48 H 4.613208 3.474703 4.914436 3.348172 5.237589 6 7 8 9 10 6 N 0.000000 7 N 2.261259 0.000000 8 N 4.473231 6.431987 0.000000 9 N 9.128986 11.227466 7.624291 0.000000 10 C 1.320054 1.359439 5.759641 9.917527 0.000000 11 C 2.203399 1.321514 5.649936 11.283786 2.088244 12 C 2.438241 3.602033 3.345518 9.962218 3.475032 13 C 3.300561 4.376017 2.955636 9.967346 4.273124 14 C 4.630520 5.868216 2.474329 10.036613 5.726812 15 C 5.748333 6.878715 3.182320 10.375279 6.761191 16 C 4.757065 6.436828 1.302951 8.885040 6.015941 17 C 6.083836 8.071691 2.305143 7.760275 7.401918 18 C 5.280951 7.384789 1.379649 6.862053 6.588017 19 C 8.206761 10.361134 6.482047 1.159859 9.080397 20 C 5.645613 7.873069 2.463315 5.387461 6.876468 21 C 6.530635 8.781662 3.726328 4.831208 7.723568 22 C 7.238000 9.493443 4.871028 3.508703 8.325217 23 C 7.161996 9.377482 5.079529 2.595297 8.154843 24 C 6.362422 8.529573 4.247538 3.509268 7.353004 25 C 5.553185 7.738400 2.868478 4.832024 6.673425 26 C 3.993151 4.275922 4.420627 11.308265 4.589797 27 C 4.333191 4.331940 5.187485 11.481994 4.665178 28 C 5.394969 4.861558 6.538545 12.796491 5.476072 29 C 6.088808 5.318989 7.208883 13.881518 6.153533 30 C 5.852671 5.269561 6.681961 13.747347 6.096336 31 C 4.873322 4.766638 5.351282 12.525997 5.363173 32 H 2.099296 2.151366 6.393635 9.637766 1.080837 33 H 3.231558 2.148742 6.124003 12.220087 3.147830 34 H 3.266516 5.015754 1.926269 8.129242 4.389290 35 H 5.106432 6.101081 3.316519 10.930729 6.141694 36 H 6.955584 8.969522 3.347919 7.718646 8.262804 37 H 6.896073 9.101322 4.065801 5.634873 8.114194 38 H 8.056471 10.295695 5.827850 3.491318 9.113715 39 H 6.623477 8.677757 4.887654 3.492280 7.491990 40 H 5.165347 7.235836 2.525472 5.645540 6.256115 41 H 4.125986 4.411608 4.937719 10.681000 4.472412 42 H 7.024844 6.025751 8.283591 14.884009 6.961211 43 H 6.651727 5.946867 7.440754 14.657082 6.869784 44 H 3.262661 3.968829 4.036937 10.875096 4.124939 45 H 2.522416 4.196069 2.737425 9.113435 3.756043 46 H 5.645118 6.910040 3.002227 9.651616 6.643061 47 H 6.656266 7.875454 3.486583 10.576428 7.732282 48 H 6.074681 6.861048 4.184837 11.331554 6.938819 11 12 13 14 15 11 C 0.000000 12 C 2.522696 0.000000 13 C 3.346025 1.553554 0.000000 14 C 4.760567 2.549278 1.563837 0.000000 15 C 5.839148 3.921330 2.560267 1.535516 0.000000 16 C 5.443023 2.968043 2.521216 1.506481 2.487521 17 C 7.220746 4.774885 4.810226 3.917147 4.683995 18 C 6.668217 4.355232 4.256225 3.668892 4.359706 19 C 10.329809 8.891744 8.888870 8.909369 9.277208 20 C 7.372232 5.318677 5.261181 4.931397 5.495157 21 C 8.340785 6.338547 6.491854 6.137535 6.787150 22 C 9.211579 7.410107 7.553889 7.334005 7.902600 23 C 9.215045 7.603495 7.587607 7.528095 7.942627 24 C 8.348012 6.779793 6.569647 6.589191 6.879335 25 C 7.383888 5.594627 5.322112 5.229821 5.568234 26 C 3.218315 2.512412 1.526217 2.538099 3.003516 27 C 3.605734 3.567759 2.533153 3.629262 3.682329 28 C 4.237381 4.702531 3.806446 4.778964 4.684983 29 C 4.539648 5.064379 4.351024 5.133806 5.126151 30 C 4.232515 4.383415 3.849073 4.427623 4.658839 31 C 3.575563 3.107890 2.562996 3.125092 3.625049 32 H 3.131893 4.461679 5.200907 6.636369 7.615713 33 H 1.080477 2.854922 3.538883 4.813008 5.838185 34 H 4.374642 2.655272 1.924543 2.488094 3.075893 35 H 4.872821 2.750071 2.166480 1.092112 2.154498 36 H 8.144702 5.732883 5.869246 4.953819 5.683909 37 H 8.578923 6.487858 6.781087 6.303472 7.067099 38 H 10.039214 8.262398 8.510258 8.263386 8.883003 39 H 8.601611 7.243047 6.914365 7.064444 7.216417 40 H 6.851508 5.129193 4.619230 4.608386 4.789571 41 H 3.912747 3.807851 2.725412 3.871171 3.833169 42 H 5.363139 6.108957 5.433878 6.185458 6.094013 43 H 4.887342 5.066490 4.698357 5.102197 5.371868 44 H 2.733734 1.090368 2.190344 2.807934 4.226853 45 H 3.309047 1.090315 2.180518 2.761888 4.198652 46 H 6.023365 4.220510 2.781778 2.169510 1.092032 47 H 6.795332 4.715394 3.510905 2.171532 1.092348 48 H 5.800455 4.242379 2.824853 2.173980 1.092277 16 17 18 19 20 16 C 0.000000 17 C 2.431311 0.000000 18 C 2.226559 1.365993 0.000000 19 C 7.734896 6.613669 5.702198 0.000000 20 C 3.596572 2.537512 1.474677 4.227603 0.000000 21 C 4.716935 3.034778 2.503547 3.719586 1.400249 22 C 5.972916 4.411633 3.775462 2.453550 2.420880 23 C 6.316442 5.202723 4.266768 1.435438 2.792165 24 C 5.538480 4.939350 3.764798 2.453797 2.421010 25 C 4.155867 3.756634 2.486851 3.720114 1.399861 26 C 3.866643 6.243142 5.748609 10.258985 6.749667 27 C 4.882220 7.240949 6.555063 10.498566 7.364218 28 C 6.137893 8.534809 7.909099 11.834428 8.745739 29 C 6.585739 8.991417 8.551404 12.879928 9.539374 30 C 5.874185 8.214118 7.955374 12.694223 9.079986 31 C 4.527784 6.848295 6.598249 11.451466 7.747383 32 H 6.812068 8.021259 7.118940 8.895899 7.198814 33 H 5.697771 7.609097 7.193424 11.234909 8.049729 34 H 2.453057 4.195364 3.175598 7.072111 3.772421 35 H 2.120050 4.267305 4.329118 9.790059 5.699089 36 H 3.489714 1.079779 2.208777 6.611405 2.940066 37 H 4.822892 2.753569 2.729225 4.584744 2.161136 38 H 6.859520 5.077136 4.648616 2.675366 3.403675 39 H 6.179923 5.875688 4.633381 2.675760 3.403980 40 H 3.778651 4.023019 2.686505 4.593609 2.150935 41 H 4.904140 7.143554 6.283620 9.740670 6.905715 42 H 7.650928 10.059226 9.629246 13.898588 10.611275 43 H 6.517778 8.773178 8.654889 13.585960 9.854575 44 H 3.356363 5.095727 4.951289 9.787997 6.059525 45 H 2.579440 3.930845 3.509014 8.029992 4.423357 46 H 2.771818 4.805833 4.202452 8.590619 5.102933 47 H 2.697431 4.501063 4.416734 9.468541 5.611722 48 H 3.440355 5.716484 5.412524 10.249769 6.538534 21 22 23 24 25 21 C 0.000000 22 C 1.385601 0.000000 23 C 2.407635 1.399689 0.000000 24 C 2.789237 2.426706 1.399143 0.000000 25 C 2.414394 2.789159 2.407571 1.386120 0.000000 26 C 8.005954 9.042537 8.998218 7.904929 6.702741 27 C 8.679047 9.581332 9.337888 8.132100 7.056913 28 C 10.062246 10.964637 10.698413 9.472481 8.421705 29 C 10.818418 11.820496 11.681145 10.510677 9.378403 30 C 10.293844 11.396464 11.419701 10.343336 9.121440 31 C 8.937346 10.064399 10.147814 9.122080 7.867781 32 H 7.957056 8.390660 8.114882 7.366013 6.877751 33 H 9.046874 10.005215 10.067550 9.182805 8.135371 34 H 5.091810 5.978458 5.818410 4.709326 3.526944 35 H 6.793379 8.061469 8.385724 7.534693 6.162447 36 H 2.942637 4.261986 5.272407 5.281507 4.281306 37 H 1.084398 2.133402 3.385691 3.873399 3.401978 38 H 2.146850 1.083862 2.157578 3.408482 3.872996 39 H 3.873211 3.408591 2.157019 1.083982 2.147638 40 H 3.395686 3.872711 3.390751 2.142443 1.083568 41 H 8.239232 9.026589 8.651208 7.392677 6.419328 42 H 11.896421 12.887354 12.719998 11.529886 10.419537 43 H 11.021432 12.176223 12.282817 11.252791 9.998155 44 H 6.996848 8.149186 8.469536 7.717620 6.493461 45 H 5.341680 6.429132 6.724685 6.024310 4.851561 46 H 6.461670 7.448829 7.319219 6.159556 4.928068 47 H 6.817045 7.974630 8.117533 7.145056 5.828680 48 H 7.844153 8.946301 8.938155 7.824767 6.542679 26 27 28 29 30 26 C 0.000000 27 C 1.393748 0.000000 28 C 2.405792 1.385308 0.000000 29 C 2.825208 2.428901 1.384949 0.000000 30 C 2.443018 2.785968 2.380734 1.390394 0.000000 31 C 1.394882 2.378962 2.720502 2.394065 1.384310 32 H 5.559934 5.492969 6.270504 7.037928 7.091349 33 H 3.049743 3.543389 3.918190 3.899768 3.446009 34 H 3.196775 3.609144 4.993486 5.876984 5.634940 35 H 2.758446 4.040148 4.998684 5.055735 4.099503 36 H 7.296791 8.316140 9.604967 10.031209 9.209429 37 H 8.304618 9.118421 10.487240 11.129033 10.480131 38 H 10.013859 10.597467 11.981651 12.807380 12.337628 39 H 8.131996 8.174733 9.462064 10.593064 10.567346 40 H 5.898322 6.137701 7.480762 8.486358 8.320414 41 H 2.146034 1.081634 2.145995 3.402900 3.867495 42 H 3.908188 3.404873 2.147690 1.083161 2.162226 43 H 3.410123 3.868861 3.377270 2.162207 1.083386 44 H 2.752626 3.992855 4.928407 4.987662 4.058991 45 H 3.461356 4.469147 5.690067 6.121641 5.430969 46 H 3.332390 3.678419 4.770657 5.476103 5.248270 47 H 4.010175 4.743001 5.666724 5.989926 5.425487 48 H 2.668747 3.205880 3.956662 4.270901 3.875570 31 32 33 34 35 31 C 0.000000 32 H 6.400042 0.000000 33 H 2.983925 4.162712 0.000000 34 H 4.434780 5.025112 4.939653 0.000000 35 H 2.823861 7.125639 4.718040 3.490946 0.000000 36 H 7.845954 8.835328 8.537929 5.235592 5.212377 37 H 9.101472 8.414825 9.218534 5.622290 6.806271 38 H 10.990926 9.137130 10.836950 6.999178 8.928239 39 H 9.422557 7.413880 9.462971 4.995949 8.072190 40 H 7.124767 6.524813 7.563158 2.752400 5.623860 41 H 3.367019 5.154854 4.126331 3.169553 4.522638 42 H 3.386795 7.796385 4.661770 6.930399 6.063020 43 H 2.135602 7.883913 3.961901 6.556511 4.572202 44 H 2.821632 5.160997 2.696269 3.633666 2.562680 45 H 4.113838 4.605326 3.796737 2.539839 3.070283 46 H 4.258929 7.389777 6.180088 2.647922 3.061401 47 H 4.432659 8.586446 6.758221 3.889105 2.512492 48 H 3.076726 7.833387 5.640742 3.742930 2.474022 36 37 38 39 40 36 H 0.000000 37 H 2.336607 0.000000 38 H 4.726911 2.457386 0.000000 39 H 6.291868 4.957339 4.303469 0.000000 40 H 4.747488 4.298099 4.956556 2.472112 0.000000 41 H 8.219291 8.790113 10.065036 7.332820 5.455413 42 H 11.095134 12.212103 13.878744 11.571506 9.507790 43 H 9.719442 11.124021 13.085620 11.529195 9.238651 44 H 5.985820 7.000223 8.945379 8.242312 6.075918 45 H 4.836364 5.447358 7.241139 6.598867 4.561266 46 H 5.816693 6.899151 8.475770 6.380814 4.040726 47 H 5.393031 7.007450 8.908451 7.556074 5.157873 48 H 6.714301 8.125855 9.936801 8.085808 5.700256 41 42 43 44 45 41 H 0.000000 42 H 4.287891 0.000000 43 H 4.950474 2.518493 0.000000 44 H 4.475667 5.984611 4.538789 0.000000 45 H 4.538512 7.176807 6.087520 1.771954 0.000000 46 H 3.518039 6.435976 6.082698 4.762080 4.411308 47 H 4.911882 6.909376 6.005908 4.906908 4.853006 48 H 3.563900 5.172132 4.573756 4.424122 4.756244 46 47 48 46 H 0.000000 47 H 1.775962 0.000000 48 H 1.774635 1.771162 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2319112 0.0729735 0.0655470 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.4767191356 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4342629335 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-13308.chk" B after Tr= 0.000015 0.000002 -0.000007 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 8.22D-15 for 3645. Iteration 1 A*A^-1 deviation from orthogonality is 2.32D-15 for 2415 618. Iteration 1 A^-1*A deviation from unit magnitude is 8.22D-15 for 3658. Iteration 1 A^-1*A deviation from orthogonality is 3.13D-15 for 2932 913. Error on total polarization charges = 0.01037 SCF Done: E(RwB97XD) = -1794.99735037 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 0.000000126 0.000002414 0.000001299 2 9 0.000000485 0.000001928 0.000001369 3 9 -0.000001531 -0.000000500 -0.000000715 4 8 -0.000000636 -0.000000258 -0.000000294 5 7 0.000001851 -0.000000725 0.000000327 6 7 0.000001116 -0.000001156 -0.000000615 7 7 0.000002580 -0.000000998 -0.000000811 8 7 -0.000000117 0.000000347 -0.000000153 9 7 -0.000000181 -0.000002976 -0.000001924 10 6 0.000001446 -0.000001747 -0.000000742 11 6 0.000002159 -0.000000867 0.000000812 12 6 0.000001296 0.000000176 0.000000458 13 6 -0.000000222 0.000000634 0.000000579 14 6 -0.000000435 0.000001068 0.000000912 15 6 -0.000001622 0.000001250 0.000000517 16 6 -0.000000383 0.000001077 0.000000837 17 6 -0.000000023 0.000000849 0.000000407 18 6 0.000000129 0.000001117 0.000000089 19 6 -0.000000130 -0.000002612 -0.000001855 20 6 0.000000107 -0.000000176 -0.000000077 21 6 0.000000520 -0.000000147 0.000000002 22 6 0.000000674 -0.000001104 -0.000000668 23 6 -0.000000114 -0.000001895 -0.000000955 24 6 -0.000000502 -0.000001645 -0.000001091 25 6 -0.000000369 -0.000001229 -0.000000836 26 6 -0.000000331 0.000000189 0.000000245 27 6 -0.000000798 0.000000003 -0.000000203 28 6 -0.000001167 -0.000000032 -0.000000044 29 6 -0.000000775 0.000000713 0.000000215 30 6 -0.000000312 0.000001366 0.000000776 31 6 -0.000000297 0.000001374 0.000000719 32 1 0.000002335 -0.000002394 -0.000001025 33 1 0.000001620 0.000000048 0.000000196 34 1 -0.000000417 -0.000000515 -0.000000289 35 1 -0.000000175 0.000001843 0.000001112 36 1 0.000000463 0.000001351 0.000001045 37 1 0.000000765 0.000000089 0.000000247 38 1 0.000000756 -0.000001272 -0.000000517 39 1 -0.000001097 -0.000002220 -0.000001636 40 1 -0.000000993 -0.000000865 -0.000000849 41 1 -0.000001050 -0.000000598 -0.000000569 42 1 -0.000000986 0.000000850 0.000000276 43 1 -0.000000081 0.000001875 0.000001223 44 1 0.000001103 0.000000993 0.000000833 45 1 0.000001279 0.000000283 0.000000239 46 1 -0.000002096 0.000000798 -0.000000030 47 1 -0.000002020 0.000001855 0.000000771 48 1 -0.000001951 0.000001439 0.000000392 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002976 RMS 0.000001095 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000000796 RMS 0.000000163 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 43 42 45 44 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 DE= 3.14D-11 DEPred=-9.78D-11 R=-3.21D-01 Trust test=-3.21D-01 RLast= 8.76D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 ITU= -1 0 -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 -1 -1 0 ITU= -1 -1 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 -1 0 ITU= 0 -1 -1 -1 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 ITU= 1 -1 0 0 0 0 0 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 0 0 Eigenvalues --- 0.00089 0.00226 0.00293 0.00407 0.00563 Eigenvalues --- 0.00723 0.00764 0.01165 0.01532 0.01540 Eigenvalues --- 0.01706 0.01827 0.01926 0.01949 0.02045 Eigenvalues --- 0.02089 0.02101 0.02142 0.02177 0.02200 Eigenvalues --- 0.02227 0.02236 0.02284 0.02305 0.02372 Eigenvalues --- 0.02389 0.02525 0.02560 0.02603 0.02855 Eigenvalues --- 0.02908 0.03474 0.03753 0.04118 0.04638 Eigenvalues --- 0.04946 0.05111 0.05440 0.05493 0.05603 Eigenvalues --- 0.05797 0.06253 0.06296 0.07214 0.07378 Eigenvalues --- 0.08097 0.08932 0.09044 0.09474 0.11707 Eigenvalues --- 0.12383 0.13435 0.14110 0.14652 0.14847 Eigenvalues --- 0.15082 0.15452 0.15591 0.15791 0.15862 Eigenvalues --- 0.15938 0.16021 0.16084 0.16211 0.17677 Eigenvalues --- 0.18043 0.19113 0.19530 0.20268 0.20707 Eigenvalues --- 0.21536 0.21820 0.22244 0.22449 0.22726 Eigenvalues --- 0.23001 0.23363 0.23450 0.24291 0.24354 Eigenvalues --- 0.24811 0.25220 0.26372 0.27356 0.28116 Eigenvalues --- 0.28490 0.29140 0.29823 0.30483 0.30966 Eigenvalues --- 0.32415 0.33614 0.33754 0.34330 0.34484 Eigenvalues --- 0.34595 0.34641 0.34987 0.35279 0.35491 Eigenvalues --- 0.35510 0.35542 0.35604 0.35723 0.35851 Eigenvalues --- 0.35983 0.36054 0.36415 0.36533 0.37714 Eigenvalues --- 0.38118 0.38746 0.39986 0.41130 0.41422 Eigenvalues --- 0.43160 0.43720 0.44248 0.44545 0.45938 Eigenvalues --- 0.46247 0.46586 0.46855 0.47050 0.47830 Eigenvalues --- 0.48318 0.49034 0.49630 0.50292 0.52317 Eigenvalues --- 0.52535 0.53154 0.54911 0.56327 0.59148 Eigenvalues --- 0.61949 0.63759 1.28564 En-DIIS/RFO-DIIS IScMMF= 0 using points: 128 127 126 125 124 RFO step: Lambda=-1.72304326D-11. DidBck=T Rises=F RFO-DIIS coefs: 0.18117 0.07050 0.47677 0.22070 0.05086 Iteration 1 RMS(Cart)= 0.00000858 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27539 0.00000 0.00000 0.00000 0.00000 3.27539 R2 3.24657 0.00000 0.00000 0.00000 0.00000 3.24657 R3 2.55986 0.00000 0.00000 0.00000 0.00000 2.55986 R4 2.54146 0.00000 0.00000 0.00000 0.00000 2.54146 R5 2.65406 0.00000 0.00000 0.00000 0.00000 2.65406 R6 1.84110 0.00000 0.00000 0.00000 0.00000 1.84110 R7 2.55559 0.00000 0.00000 0.00000 0.00000 2.55558 R8 2.54013 0.00000 0.00000 0.00000 0.00000 2.54013 R9 2.73568 0.00000 0.00000 0.00000 0.00000 2.73568 R10 2.49454 0.00000 0.00000 0.00000 0.00000 2.49454 R11 2.56897 0.00000 0.00000 0.00000 0.00000 2.56897 R12 2.49730 0.00000 0.00000 0.00000 0.00000 2.49730 R13 2.46222 0.00000 0.00000 0.00000 0.00000 2.46222 R14 2.60716 0.00000 0.00000 0.00000 0.00000 2.60716 R15 2.19182 0.00000 0.00000 0.00000 0.00000 2.19181 R16 2.04249 0.00000 0.00000 0.00000 0.00000 2.04249 R17 2.04180 0.00000 0.00000 0.00000 0.00000 2.04181 R18 2.93579 0.00000 0.00000 0.00000 0.00000 2.93579 R19 2.06050 0.00000 0.00000 0.00000 0.00000 2.06050 R20 2.06040 0.00000 0.00000 0.00000 0.00000 2.06040 R21 2.95522 0.00000 0.00000 0.00000 0.00000 2.95522 R22 2.88413 0.00000 0.00000 0.00000 0.00000 2.88413 R23 2.90171 0.00000 0.00000 0.00000 0.00000 2.90171 R24 2.84684 0.00000 0.00000 0.00000 0.00000 2.84683 R25 2.06379 0.00000 0.00000 0.00000 0.00000 2.06379 R26 2.06364 0.00000 0.00000 0.00000 0.00000 2.06364 R27 2.06424 0.00000 0.00000 0.00000 0.00000 2.06424 R28 2.06410 0.00000 0.00000 0.00000 0.00000 2.06411 R29 2.58135 0.00000 0.00000 0.00000 0.00000 2.58135 R30 2.04049 0.00000 0.00000 0.00000 0.00000 2.04049 R31 2.78674 0.00000 0.00000 0.00000 0.00000 2.78674 R32 2.71258 0.00000 0.00000 0.00000 0.00000 2.71259 R33 2.64609 0.00000 0.00000 0.00000 0.00000 2.64609 R34 2.64535 0.00000 0.00000 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0.00000 1.86063 A3 1.91280 0.00000 0.00000 0.00000 0.00000 1.91280 A4 2.11298 0.00000 0.00000 0.00000 0.00000 2.11298 A5 2.25553 0.00000 0.00000 0.00000 0.00000 2.25553 A6 1.78838 0.00000 0.00000 0.00000 0.00000 1.78837 A7 1.78572 0.00000 0.00000 0.00000 0.00000 1.78572 A8 1.95767 0.00000 0.00000 0.00000 0.00000 1.95766 A9 2.00893 0.00000 0.00000 0.00000 0.00000 2.00894 A10 2.12277 0.00000 0.00000 0.00000 0.00000 2.12277 A11 2.15146 0.00000 0.00000 0.00000 0.00000 2.15146 A12 1.92894 0.00000 0.00000 0.00000 0.00000 1.92894 A13 2.14437 0.00000 0.00000 0.00000 0.00000 2.14437 A14 2.20985 0.00000 0.00000 0.00000 0.00000 2.20985 A15 1.95449 0.00000 0.00000 0.00000 0.00000 1.95449 A16 1.90065 0.00000 0.00000 0.00000 0.00000 1.90065 A17 1.86028 0.00000 0.00000 0.00000 0.00000 1.86028 A18 1.93133 0.00000 0.00000 0.00000 0.00000 1.93134 A19 1.91787 0.00000 0.00000 0.00000 -0.00001 1.91787 A20 1.89709 0.00000 0.00000 0.00000 0.00000 1.89709 A21 1.91354 0.00000 0.00000 0.00000 0.00000 1.91354 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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 0.000009 0.000004 NO Predicted change in Energy=-2.867261D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992908 7.927674 6.677240 2 9 0 -2.007017 10.812355 2.835659 3 9 0 2.412018 9.469429 -0.000122 4 8 0 1.072981 8.393433 4.471212 5 7 0 1.117260 11.169691 5.084441 6 7 0 2.151764 10.906541 5.914756 7 7 0 2.699676 12.550834 4.462382 8 7 0 -0.511387 7.358186 6.486223 9 7 0 3.789816 4.281930 11.978597 10 6 0 3.071518 11.759310 5.503198 11 6 0 1.464091 12.145301 4.227289 12 6 0 -0.104884 10.396143 5.145311 13 6 0 -0.064487 9.169025 4.193430 14 6 0 -1.365204 8.319452 4.372162 15 6 0 -1.373782 7.104254 3.433529 16 6 0 -1.499389 7.859306 5.800357 17 6 0 -2.209268 7.235640 8.040530 18 6 0 -0.890949 7.007093 7.765323 19 6 0 2.997869 4.744272 11.268434 20 6 0 0.109686 6.428972 8.681389 21 6 0 -0.108397 6.398443 10.064214 22 6 0 0.832827 5.843608 10.916354 23 6 0 2.017522 5.316186 10.389618 24 6 0 2.251295 5.348942 9.010532 25 6 0 1.300609 5.902605 8.167334 26 6 0 0.062453 9.652386 2.751353 27 6 0 1.187973 9.325453 1.997128 28 6 0 1.313247 9.799673 0.701559 29 6 0 0.352932 10.600265 0.105800 30 6 0 -0.775603 10.932584 0.846859 31 6 0 -0.899269 10.457753 2.141293 32 1 0 4.042591 11.816634 5.974302 33 1 0 0.794631 12.524698 3.468794 34 1 0 0.904671 7.946528 5.320415 35 1 0 -2.219800 8.957052 4.135853 36 1 0 -2.757785 7.022015 8.945746 37 1 0 -1.011579 6.825553 10.485827 38 1 0 0.658236 5.825443 11.985908 39 1 0 3.170019 4.940460 8.605434 40 1 0 1.475431 5.924280 7.098181 41 1 0 1.961283 8.705429 2.430135 42 1 0 0.485433 10.953798 -0.909432 43 1 0 -1.558928 11.555862 0.432550 44 1 0 -0.946210 11.045176 4.900706 45 1 0 -0.210283 10.061436 6.177613 46 1 0 -0.494610 6.482333 3.614647 47 1 0 -2.270391 6.502901 3.599939 48 1 0 -1.365065 7.426669 2.389957 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.904193 0.000000 3 F 8.727966 5.419683 0.000000 4 O 4.649187 4.244125 4.789949 0.000000 5 N 5.471852 3.865982 5.515439 2.843523 0.000000 6 N 5.993553 5.175439 6.092520 3.092460 1.352357 7 N 7.660595 5.274608 5.430630 4.464326 2.190560 8 N 2.553184 5.243550 7.421342 2.764458 4.375507 9 N 9.348860 12.642905 13.126240 8.980339 10.105107 10 C 7.268911 5.814121 5.997084 4.048244 2.083778 11 C 6.607229 3.970134 5.092136 3.780077 1.344179 12 C 4.096441 3.020899 5.802506 2.419220 1.447660 13 C 4.035580 2.884008 4.879467 1.404471 2.488593 14 C 2.848911 2.997888 5.891240 2.441317 3.846275 15 C 3.717694 3.808996 5.631722 2.953881 5.045650 16 C 1.733262 4.215165 7.178938 2.944317 4.279958 17 C 1.718011 6.318582 9.539296 4.985346 5.939782 18 C 2.539611 6.326706 8.790610 4.078005 5.342964 19 C 8.191613 11.531791 12.233180 7.951340 9.113971 20 C 3.986077 7.607039 9.482286 4.744749 6.035533 21 C 4.704311 8.679826 10.820088 6.054528 7.004655 22 C 6.078624 9.902060 11.610766 6.935355 7.903119 23 C 6.760623 10.171877 11.196059 6.737146 7.951031 24 C 6.292517 9.279610 9.909396 5.591313 7.112056 25 C 4.975497 7.966981 8.981359 4.462887 6.105739 26 C 5.265211 2.373888 3.622780 2.358822 2.976262 27 C 6.429386 3.622427 2.346917 2.646313 3.596904 28 C 7.599744 4.074808 1.344884 4.030574 4.596196 29 C 7.843546 3.614758 2.351562 4.944229 5.069055 30 C 6.923819 2.342255 3.608202 4.795881 4.647177 31 C 5.599950 1.354619 4.065349 3.685066 3.638045 32 H 8.069472 6.888934 6.622830 4.774534 3.125372 33 H 6.765516 3.343981 4.897345 4.260243 2.133178 34 H 4.127040 4.781726 5.735802 0.974268 3.238774 35 H 2.848853 2.275507 6.230775 3.357460 4.114798 36 H 2.453899 7.229349 10.618156 6.047893 6.865047 37 H 4.432344 8.683925 11.343114 6.555855 7.251101 38 H 6.777329 10.756390 12.649873 7.952185 8.740820 39 H 7.114988 9.724770 9.754062 5.780345 7.444094 40 H 4.914960 7.361374 7.989442 3.627624 5.630078 41 H 6.571667 4.511207 2.587084 2.247758 3.718912 42 H 8.877718 4.500891 2.596522 5.987655 6.030948 43 H 7.363165 2.555097 4.506530 5.765300 5.380632 44 H 4.130843 2.333224 6.146445 3.360557 2.075373 45 H 3.541973 3.867918 6.737309 2.709392 2.045880 46 H 4.208323 4.652235 5.517045 2.615979 5.170082 47 H 3.467245 4.384619 6.609514 3.938447 5.954734 48 H 4.613206 3.474712 4.914438 3.348181 5.237595 6 7 8 9 10 6 N 0.000000 7 N 2.261260 0.000000 8 N 4.473229 6.431987 0.000000 9 N 9.129012 11.227496 7.624294 0.000000 10 C 1.320054 1.359439 5.759639 9.917558 0.000000 11 C 2.203399 1.321513 5.649936 11.283811 2.088242 12 C 2.438240 3.602034 3.345516 9.962233 3.475031 13 C 3.300560 4.376022 2.955631 9.967355 4.273125 14 C 4.630517 5.868218 2.474327 10.036616 5.726811 15 C 5.748334 6.878723 3.182318 10.375280 6.761195 16 C 4.757063 6.436829 1.302952 8.885041 6.015939 17 C 6.083834 8.071689 2.305144 7.760269 7.401915 18 C 5.280947 7.384787 1.379648 6.862052 6.588014 19 C 8.206785 10.361162 6.482049 1.159858 9.080426 20 C 5.645615 7.873073 2.463316 5.387460 6.876471 21 C 6.530642 8.781670 3.726328 4.831207 7.723576 22 C 7.238016 9.493460 4.871028 3.508701 8.325235 23 C 7.162016 9.377505 5.079531 2.595297 8.154867 24 C 6.362440 8.529593 4.247541 3.509269 7.353025 25 C 5.553193 7.738412 2.868480 4.832025 6.673435 26 C 3.993150 4.275930 4.420623 11.308274 4.589799 27 C 4.333190 4.331952 5.187479 11.482005 4.665182 28 C 5.394969 4.861570 6.538539 12.796502 5.476078 29 C 6.088807 5.318998 7.208879 13.881529 6.153535 30 C 5.852669 5.269564 6.681958 13.747357 6.096335 31 C 4.873319 4.766639 5.351280 12.526007 5.363171 32 H 2.099295 2.151366 6.393632 9.637801 1.080837 33 H 3.231559 2.148743 6.124003 12.220111 3.147829 34 H 3.266521 5.015765 1.926260 8.129252 4.389298 35 H 5.106425 6.101077 3.316518 10.930731 6.141688 36 H 6.955582 8.969520 3.347920 7.718636 8.262801 37 H 6.896078 9.101327 4.065799 5.634872 8.114200 38 H 8.056492 10.295718 5.827851 3.491315 9.113739 39 H 6.623497 8.677782 4.887658 3.492283 7.492015 40 H 5.165351 7.235844 2.525475 5.645542 6.256121 41 H 4.125986 4.411621 4.937713 10.681011 4.472419 42 H 7.024844 6.025760 8.283586 14.884020 6.961214 43 H 6.651725 5.946867 7.440752 14.657092 6.869781 44 H 3.262662 3.968831 4.036934 10.875109 4.124939 45 H 2.522412 4.196068 2.737420 9.113446 3.756039 46 H 5.645123 6.910053 3.002224 9.651618 6.643070 47 H 6.656266 7.875460 3.486581 10.576424 7.732284 48 H 6.074685 6.861059 4.184836 11.331557 6.938826 11 12 13 14 15 11 C 0.000000 12 C 2.522697 0.000000 13 C 3.346030 1.553553 0.000000 14 C 4.760569 2.549276 1.563836 0.000000 15 C 5.839155 3.921330 2.560270 1.535517 0.000000 16 C 5.443024 2.968042 2.521214 1.506480 2.487519 17 C 7.220744 4.774883 4.810222 3.917144 4.683989 18 C 6.668214 4.355229 4.256220 3.668889 4.359702 19 C 10.329832 8.891758 8.888877 8.909371 9.277208 20 C 7.372235 5.318678 5.261179 4.931395 5.495154 21 C 8.340791 6.338551 6.491853 6.137531 6.787145 22 C 9.211593 7.410116 7.553892 7.334003 7.902596 23 C 9.215064 7.603507 7.587613 7.528095 7.942625 24 C 8.348030 6.779805 6.569653 6.589193 6.879336 25 C 7.383897 5.594633 5.322114 5.229822 5.568234 26 C 3.218323 2.512412 1.526217 2.538097 3.003516 27 C 3.605745 3.567760 2.533154 3.629261 3.682331 28 C 4.237393 4.702532 3.806447 4.778962 4.684983 29 C 4.539656 5.064379 4.351024 5.133804 5.126150 30 C 4.232518 4.383414 3.849073 4.427623 4.658840 31 C 3.575565 3.107888 2.562996 3.125093 3.625051 32 H 3.131891 4.461678 5.200906 6.636368 7.615717 33 H 1.080477 2.854923 3.538888 4.813009 5.838191 34 H 4.374651 2.655274 1.924541 2.488089 3.075892 35 H 4.872817 2.750065 2.166477 1.092113 2.154499 36 H 8.144700 5.732881 5.869242 4.953816 5.683903 37 H 8.578926 6.487860 6.781084 6.303466 7.067091 38 H 10.039232 8.262410 8.510263 8.263384 8.882997 39 H 8.601633 7.243060 6.914374 7.064448 7.216421 40 H 6.851515 5.129197 4.619231 4.608388 4.789575 41 H 3.912759 3.807853 2.725413 3.871170 3.833173 42 H 5.363147 6.108958 5.433878 6.185456 6.094012 43 H 4.887343 5.066489 4.698358 5.102198 5.371868 44 H 2.733737 1.090369 2.190347 2.807933 4.226854 45 H 3.309046 1.090314 2.180513 2.761884 4.198649 46 H 6.023375 4.220513 2.781782 2.169510 1.092032 47 H 6.795337 4.715393 3.510906 2.171532 1.092349 48 H 5.800465 4.242382 2.824858 2.173982 1.092277 16 17 18 19 20 16 C 0.000000 17 C 2.431309 0.000000 18 C 2.226557 1.365993 0.000000 19 C 7.734897 6.613664 5.702197 0.000000 20 C 3.596572 2.537511 1.474677 4.227602 0.000000 21 C 4.716933 3.034774 2.503546 3.719586 1.400248 22 C 5.972914 4.411627 3.775461 2.453550 2.420878 23 C 6.316442 5.202718 4.266767 1.435439 2.792163 24 C 5.538482 4.939347 3.764799 2.453798 2.421010 25 C 4.155869 3.756633 2.486852 3.720114 1.399861 26 C 3.866641 6.243138 5.748604 10.258992 6.749664 27 C 4.882218 7.240944 6.555058 10.498574 7.364215 28 C 6.137889 8.534804 7.909093 11.834437 8.745735 29 C 6.585737 8.991414 8.551399 12.879936 9.539371 30 C 5.874184 8.214115 7.955371 12.694232 9.079985 31 C 4.527783 6.848293 6.598245 11.451474 7.747382 32 H 6.812066 8.021256 7.118937 8.895930 7.198817 33 H 5.697771 7.609095 7.193421 11.234931 8.049732 34 H 2.453051 4.195356 3.175589 7.072118 3.772417 35 H 2.120050 4.267303 4.329115 9.790061 5.699087 36 H 3.489712 1.079779 2.208778 6.611396 2.940064 37 H 4.822887 2.753563 2.729222 4.584744 2.161136 38 H 6.859518 5.077129 4.648614 2.675366 3.403674 39 H 6.179927 5.875687 4.633381 2.675761 3.403980 40 H 3.778654 4.023020 2.686506 4.593609 2.150935 41 H 4.904138 7.143550 6.283614 9.740678 6.905711 42 H 7.650926 10.059221 9.629241 13.898596 10.611272 43 H 6.517778 8.773177 8.654886 13.585969 9.854574 44 H 3.356359 5.095722 4.951283 9.788009 6.059524 45 H 2.579437 3.930843 3.509009 8.030002 4.423355 46 H 2.771816 4.805826 4.202447 8.590618 5.102930 47 H 2.697428 4.501055 4.416729 9.468536 5.611718 48 H 3.440355 5.716480 5.412521 10.249770 6.538532 21 22 23 24 25 21 C 0.000000 22 C 1.385600 0.000000 23 C 2.407634 1.399689 0.000000 24 C 2.789238 2.426707 1.399143 0.000000 25 C 2.414395 2.789160 2.407570 1.386120 0.000000 26 C 8.005952 9.042540 8.998223 7.904934 6.702741 27 C 8.679046 9.581335 9.337894 8.132104 7.056913 28 C 10.062244 10.964639 10.698418 9.472485 8.421704 29 C 10.818417 11.820498 11.681150 10.510681 9.378403 30 C 10.293844 11.396467 11.419707 10.343342 9.121442 31 C 8.937346 10.064403 10.147820 9.122086 7.867783 32 H 7.957064 8.390680 8.114908 7.366034 6.877761 33 H 9.046879 10.005228 10.067567 9.182821 8.135380 34 H 5.091808 5.978460 5.818415 4.709333 3.526945 35 H 6.793376 8.061468 8.385724 7.534696 6.162448 36 H 2.942630 4.261976 5.272398 5.281501 4.281304 37 H 1.084398 2.133402 3.385691 3.873400 3.401978 38 H 2.146850 1.083862 2.157579 3.408483 3.872996 39 H 3.873212 3.408592 2.157019 1.083982 2.147639 40 H 3.395687 3.872712 3.390751 2.142443 1.083569 41 H 8.239230 9.026592 8.651213 7.392681 6.419328 42 H 11.896419 12.887356 12.720003 11.529890 10.419537 43 H 11.021432 12.176227 12.282824 11.252796 9.998158 44 H 6.996848 8.149191 8.469545 7.717629 6.493465 45 H 5.341682 6.429138 6.724693 6.024317 4.851562 46 H 6.461664 7.448825 7.319217 6.159557 4.928068 47 H 6.817036 7.974620 8.117526 7.145053 5.828679 48 H 7.844149 8.946299 8.938154 7.824769 6.542681 26 27 28 29 30 26 C 0.000000 27 C 1.393749 0.000000 28 C 2.405792 1.385308 0.000000 29 C 2.825208 2.428901 1.384948 0.000000 30 C 2.443019 2.785968 2.380734 1.390394 0.000000 31 C 1.394883 2.378963 2.720502 2.394065 1.384310 32 H 5.559935 5.492971 6.270508 7.037930 7.091347 33 H 3.049752 3.543401 3.918203 3.899779 3.446013 34 H 3.196774 3.609145 4.993487 5.876984 5.634940 35 H 2.758443 4.040147 4.998681 5.055732 4.099501 36 H 7.296787 8.316136 9.604962 10.031205 9.209428 37 H 8.304615 9.118418 10.487236 11.129030 10.480128 38 H 10.013863 10.597472 11.981656 12.807385 12.337633 39 H 8.132003 8.174740 9.462072 10.593071 10.567354 40 H 5.898322 6.137700 7.480759 8.486356 8.320414 41 H 2.146034 1.081634 2.145996 3.402900 3.867496 42 H 3.908188 3.404873 2.147690 1.083161 2.162226 43 H 3.410124 3.868862 3.377270 2.162207 1.083386 44 H 2.752633 3.992863 4.928414 4.987669 4.058997 45 H 3.461354 4.469144 5.690065 6.121639 5.430969 46 H 3.332391 3.678422 4.770658 5.476103 5.248271 47 H 4.010176 4.743004 5.666725 5.989927 5.425489 48 H 2.668750 3.205885 3.956664 4.270902 3.875572 31 32 33 34 35 31 C 0.000000 32 H 6.400039 0.000000 33 H 2.983927 4.162711 0.000000 34 H 4.434779 5.025119 4.939661 0.000000 35 H 2.823859 7.125633 4.718036 3.490941 0.000000 36 H 7.845952 8.835325 8.537926 5.235584 5.212376 37 H 9.101470 8.414831 9.218536 5.622285 6.806266 38 H 10.990931 9.137156 10.836967 6.999181 8.928238 39 H 9.422566 7.413906 9.462991 4.995958 8.072194 40 H 7.124768 6.524818 7.563165 2.752401 5.623862 41 H 3.367020 5.154858 4.126343 3.169554 4.522637 42 H 3.386795 7.796387 4.661780 6.930398 6.063018 43 H 2.135602 7.883910 3.961902 6.556511 4.572201 44 H 2.821636 5.160997 2.696273 3.633668 2.562673 45 H 4.113837 4.605322 3.796737 2.539832 3.070278 46 H 4.258931 7.389786 6.180097 2.647924 3.061401 47 H 4.432660 8.586449 6.758225 3.889103 2.512493 48 H 3.076731 7.833394 5.640752 3.742931 2.474025 36 37 38 39 40 36 H 0.000000 37 H 2.336597 0.000000 38 H 4.726899 2.457386 0.000000 39 H 6.291864 4.957340 4.303470 0.000000 40 H 4.747487 4.298100 4.956556 2.472113 0.000000 41 H 8.219286 8.790109 10.065041 7.332827 5.455410 42 H 11.095130 12.212100 13.878749 11.571513 9.507787 43 H 9.719441 11.124019 13.085626 11.529203 9.238652 44 H 5.985815 7.000219 8.945387 8.242325 6.075922 45 H 4.836363 5.447359 7.241150 6.598875 4.561265 46 H 5.816686 6.899143 8.475764 6.380817 4.040730 47 H 5.393022 7.007437 8.908439 7.556075 5.157876 48 H 6.714296 8.125848 9.936797 8.085813 5.700260 41 42 43 44 45 41 H 0.000000 42 H 4.287890 0.000000 43 H 4.950475 2.518493 0.000000 44 H 4.475674 5.984618 4.538793 0.000000 45 H 4.538507 7.176806 6.087521 1.771956 0.000000 46 H 3.518044 6.435975 6.082698 4.762083 4.411306 47 H 4.911887 6.909376 6.005909 4.906905 4.853001 48 H 3.563906 5.172132 4.573758 4.424127 4.756244 46 47 48 46 H 0.000000 47 H 1.775961 0.000000 48 H 1.774635 1.771163 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2319115 0.0729734 0.0655470 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.4767083298 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4342521376 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-13308.chk" B after Tr= -0.000010 0.000002 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 8.66D-15 for 3657. Iteration 1 A*A^-1 deviation from orthogonality is 2.51D-15 for 3673 3672. Iteration 1 A^-1*A deviation from unit magnitude is 8.88D-15 for 3657. Iteration 1 A^-1*A deviation from orthogonality is 2.55D-15 for 3673 3672. Error on total polarization charges = 0.01037 SCF Done: E(RwB97XD) = -1794.99735037 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 -0.000000058 0.000001782 0.000001171 2 9 0.000000524 0.000001559 0.000000972 3 9 -0.000001383 -0.000000574 -0.000000702 4 8 -0.000000598 -0.000000077 -0.000001135 5 7 0.000001036 -0.000000576 -0.000000408 6 7 0.000001385 -0.000000650 -0.000000614 7 7 0.000002157 -0.000001289 -0.000000550 8 7 -0.000000988 0.000000369 0.000000104 9 7 0.000000203 -0.000003242 -0.000001914 10 6 0.000002789 -0.000002035 -0.000000239 11 6 0.000001263 -0.000000935 0.000000131 12 6 0.000001029 0.000000604 0.000000814 13 6 0.000000370 0.000000697 -0.000000256 14 6 -0.000001186 0.000001346 0.000000269 15 6 -0.000001779 0.000001502 0.000000280 16 6 0.000000187 0.000001594 0.000000686 17 6 0.000000456 0.000001391 0.000000721 18 6 0.000000005 0.000000304 0.000000712 19 6 -0.000000716 -0.000002322 -0.000001861 20 6 -0.000000443 -0.000000331 -0.000000445 21 6 0.000000176 -0.000000246 -0.000000150 22 6 0.000000981 -0.000001524 -0.000000392 23 6 0.000000254 -0.000001752 -0.000000785 24 6 -0.000000510 -0.000001604 -0.000000854 25 6 -0.000000393 -0.000001087 -0.000001043 26 6 -0.000000614 0.000001181 -0.000000035 27 6 -0.000001564 -0.000000136 0.000000089 28 6 -0.000000421 -0.000000221 -0.000000147 29 6 -0.000001401 0.000000999 0.000000171 30 6 -0.000000666 0.000001287 0.000001291 31 6 0.000000573 0.000001070 0.000000964 32 1 0.000002333 -0.000002362 -0.000001029 33 1 0.000001911 -0.000000075 0.000000678 34 1 -0.000000264 -0.000000762 0.000000251 35 1 -0.000000299 0.000001597 0.000001101 36 1 0.000000452 0.000001396 0.000001072 37 1 0.000001000 0.000000152 0.000000252 38 1 0.000000982 -0.000000992 -0.000000541 39 1 -0.000001106 -0.000002237 -0.000001627 40 1 -0.000001103 -0.000000919 -0.000000744 41 1 -0.000000974 -0.000000693 -0.000000574 42 1 -0.000000905 0.000000855 0.000000148 43 1 -0.000000024 0.000001917 0.000001218 44 1 0.000001926 0.000000443 0.000000884 45 1 0.000001020 0.000000513 0.000000617 46 1 -0.000001772 0.000000589 0.000000022 47 1 -0.000001906 0.000001998 0.000000698 48 1 -0.000001938 0.000001495 0.000000732 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003242 RMS 0.000001118 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000878 RMS 0.000000197 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 43 42 45 44 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 DE= 1.27D-11 DEPred=-2.87D-11 R=-4.44D-01 Trust test=-4.44D-01 RLast= 4.44D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 ITU= 0 -1 0 -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 -1 -1 ITU= 0 -1 -1 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 -1 ITU= 0 0 -1 -1 -1 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 ITU= 0 1 -1 0 0 0 0 0 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 0 Eigenvalues --- 0.00221 0.00383 0.00477 0.00531 0.00790 Eigenvalues --- 0.00948 0.01039 0.01477 0.01647 0.01722 Eigenvalues --- 0.01780 0.01914 0.01930 0.02010 0.02067 Eigenvalues --- 0.02110 0.02124 0.02174 0.02189 0.02215 Eigenvalues --- 0.02238 0.02253 0.02302 0.02341 0.02366 Eigenvalues --- 0.02439 0.02537 0.02696 0.02753 0.02914 Eigenvalues --- 0.02974 0.03818 0.04168 0.04704 0.04866 Eigenvalues --- 0.05083 0.05322 0.05380 0.05548 0.05594 Eigenvalues --- 0.06110 0.06280 0.06578 0.07133 0.07757 Eigenvalues --- 0.08082 0.08834 0.09462 0.09622 0.11653 Eigenvalues --- 0.12206 0.13883 0.14140 0.14722 0.14914 Eigenvalues --- 0.15264 0.15506 0.15633 0.15783 0.15807 Eigenvalues --- 0.15985 0.16014 0.16088 0.16405 0.17915 Eigenvalues --- 0.18365 0.19380 0.19897 0.21125 0.21513 Eigenvalues --- 0.21727 0.22125 0.22284 0.22563 0.22875 Eigenvalues --- 0.22991 0.23343 0.24198 0.24503 0.24584 Eigenvalues --- 0.25100 0.25327 0.26523 0.26839 0.28610 Eigenvalues --- 0.29264 0.29971 0.30361 0.30802 0.31492 Eigenvalues --- 0.33213 0.33896 0.34167 0.34436 0.34574 Eigenvalues --- 0.34658 0.34750 0.34966 0.35357 0.35488 Eigenvalues --- 0.35515 0.35546 0.35609 0.35734 0.35813 Eigenvalues --- 0.36170 0.36293 0.36403 0.37189 0.37648 Eigenvalues --- 0.38137 0.39722 0.39947 0.41024 0.42297 Eigenvalues --- 0.42841 0.43425 0.43835 0.44405 0.45463 Eigenvalues --- 0.46325 0.46427 0.46785 0.47089 0.47818 Eigenvalues --- 0.48490 0.49317 0.49865 0.50438 0.51771 Eigenvalues --- 0.52686 0.53170 0.54543 0.56731 0.59222 Eigenvalues --- 0.62979 0.64340 1.29204 En-DIIS/RFO-DIIS IScMMF= 0 using points: 129 128 127 126 125 RFO step: Lambda=-2.13284608D-11. DidBck=T Rises=F RFO-DIIS coefs: 0.13696 0.20139 0.07333 0.49990 0.08842 Iteration 1 RMS(Cart)= 0.00000459 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27539 0.00000 0.00000 0.00000 0.00000 3.27539 R2 3.24657 0.00000 0.00000 0.00000 0.00000 3.24657 R3 2.55986 0.00000 0.00000 0.00000 0.00000 2.55986 R4 2.54146 0.00000 0.00000 0.00000 0.00000 2.54146 R5 2.65406 0.00000 0.00000 0.00000 0.00000 2.65406 R6 1.84110 0.00000 0.00000 0.00000 0.00000 1.84110 R7 2.55558 0.00000 0.00000 0.00000 0.00000 2.55558 R8 2.54013 0.00000 0.00000 0.00000 0.00000 2.54013 R9 2.73568 0.00000 0.00000 0.00000 0.00000 2.73568 R10 2.49454 0.00000 0.00000 0.00000 0.00000 2.49454 R11 2.56897 0.00000 0.00000 0.00000 0.00000 2.56897 R12 2.49730 0.00000 0.00000 0.00000 0.00000 2.49730 R13 2.46222 0.00000 0.00000 0.00000 0.00000 2.46222 R14 2.60716 0.00000 0.00000 0.00000 0.00000 2.60716 R15 2.19181 0.00000 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Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000019 0.000006 NO RMS Displacement 0.000005 0.000004 NO Predicted change in Energy=-2.818601D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992910 7.927677 6.677240 2 9 0 -2.007020 10.812351 2.835658 3 9 0 2.412020 9.469435 -0.000118 4 8 0 1.072979 8.393434 4.471210 5 7 0 1.117257 11.169691 5.084443 6 7 0 2.151760 10.906542 5.914759 7 7 0 2.699679 12.550825 4.462376 8 7 0 -0.511390 7.358187 6.486225 9 7 0 3.789819 4.281922 11.978588 10 6 0 3.071518 11.759305 5.503197 11 6 0 1.464092 12.145294 4.227285 12 6 0 -0.104887 10.396144 5.145312 13 6 0 -0.064488 9.169026 4.193430 14 6 0 -1.365205 8.319451 4.372161 15 6 0 -1.373775 7.104251 3.433531 16 6 0 -1.499391 7.859309 5.800357 17 6 0 -2.209270 7.235644 8.040532 18 6 0 -0.890951 7.007096 7.765325 19 6 0 2.997870 4.744269 11.268430 20 6 0 0.109684 6.428974 8.681391 21 6 0 -0.108397 6.398444 10.064215 22 6 0 0.832829 5.843608 10.916355 23 6 0 2.017524 5.316187 10.389617 24 6 0 2.251294 5.348945 9.010531 25 6 0 1.300607 5.902608 8.167334 26 6 0 0.062452 9.652387 2.751353 27 6 0 1.187972 9.325455 1.997130 28 6 0 1.313248 9.799676 0.701561 29 6 0 0.352932 10.600268 0.105802 30 6 0 -0.775604 10.932585 0.846861 31 6 0 -0.899270 10.457753 2.141293 32 1 0 4.042591 11.816628 5.974302 33 1 0 0.794634 12.524691 3.468790 34 1 0 0.904673 7.946528 5.320414 35 1 0 -2.219803 8.957047 4.135849 36 1 0 -2.757787 7.022020 8.945748 37 1 0 -1.011578 6.825555 10.485831 38 1 0 0.658240 5.825445 11.985909 39 1 0 3.170017 4.940462 8.605431 40 1 0 1.475428 5.924283 7.098181 41 1 0 1.961282 8.705430 2.430137 42 1 0 0.485434 10.953803 -0.909429 43 1 0 -1.558929 11.555863 0.432552 44 1 0 -0.946211 11.045176 4.900700 45 1 0 -0.210292 10.061442 6.177615 46 1 0 -0.494601 6.482333 3.614651 47 1 0 -2.270382 6.502895 3.599938 48 1 0 -1.365057 7.426665 2.389958 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.904191 0.000000 3 F 8.727967 5.419683 0.000000 4 O 4.649189 4.244124 4.789946 0.000000 5 N 5.471849 3.865984 5.515436 2.843522 0.000000 6 N 5.993550 5.175441 6.092519 3.092462 1.352357 7 N 7.660593 5.274610 5.430614 4.464317 2.190560 8 N 2.553184 5.243548 7.421343 2.764461 4.375505 9 N 9.348862 12.642904 13.126234 8.980338 10.105107 10 C 7.268909 5.814123 5.997076 4.048240 2.083779 11 C 6.607227 3.970136 5.092124 3.780070 1.344178 12 C 4.096439 3.020900 5.802505 2.419221 1.447659 13 C 4.035581 2.884007 4.879466 1.404470 2.488591 14 C 2.848912 2.997886 5.891241 2.441317 3.846275 15 C 3.717698 3.808997 5.631721 2.953875 5.045647 16 C 1.733262 4.215162 7.178938 2.944318 4.279955 17 C 1.718012 6.318580 9.539297 4.985348 5.939778 18 C 2.539612 6.326705 8.790611 4.078008 5.342961 19 C 8.191615 11.531791 12.233176 7.951340 9.113970 20 C 3.986078 7.607038 9.482286 4.744751 6.035531 21 C 4.704314 8.679827 10.820088 6.054531 7.004653 22 C 6.078627 9.902061 11.610764 6.935357 7.903117 23 C 6.760626 10.171877 11.196057 6.737147 7.951029 24 C 6.292518 9.279607 9.909392 5.591312 7.112053 25 C 4.975497 7.966979 8.981357 4.462888 6.105735 26 C 5.265212 2.373886 3.622780 2.358821 2.976261 27 C 6.429385 3.622425 2.346918 2.646310 3.596903 28 C 7.599745 4.074808 1.344884 4.030571 4.596195 29 C 7.843546 3.614757 2.351563 4.944226 5.069053 30 C 6.923817 2.342254 3.608204 4.795879 4.647175 31 C 5.599949 1.354619 4.065349 3.685063 3.638044 32 H 8.069469 6.888936 6.622822 4.774531 3.125373 33 H 6.765514 3.343984 4.897331 4.260236 2.133177 34 H 4.127044 4.781727 5.735799 0.974268 3.238773 35 H 2.848854 2.275506 6.230775 3.357461 4.114802 36 H 2.453899 7.229347 10.618157 6.047895 6.865043 37 H 4.432348 8.683928 11.343115 6.555859 7.251100 38 H 6.777333 10.756391 12.649871 7.952187 8.740818 39 H 7.114987 9.724766 9.754057 5.780343 7.444090 40 H 4.914959 7.361369 7.989440 3.627623 5.630074 41 H 6.571667 4.511206 2.587085 2.247755 3.718910 42 H 8.877718 4.500890 2.596523 5.987652 6.030946 43 H 7.363164 2.555096 4.506531 5.765298 5.380631 44 H 4.130845 2.333222 6.146438 3.360555 2.075371 45 H 3.541969 3.867916 6.737313 2.709401 2.045881 46 H 4.208328 4.652236 5.517044 2.615971 5.170077 47 H 3.467253 4.384621 6.609513 3.938441 5.954733 48 H 4.613210 3.474714 4.914437 3.348174 5.237592 6 7 8 9 10 6 N 0.000000 7 N 2.261260 0.000000 8 N 4.473227 6.431983 0.000000 9 N 9.129011 11.227493 7.624294 0.000000 10 C 1.320054 1.359439 5.759636 9.917555 0.000000 11 C 2.203398 1.321514 5.649931 11.283808 2.088243 12 C 2.438240 3.602033 3.345515 9.962234 3.475031 13 C 3.300560 4.376016 2.955632 9.967354 4.273122 14 C 4.630517 5.868214 2.474327 10.036615 5.726809 15 C 5.748331 6.878715 3.182316 10.375271 6.761189 16 C 4.757060 6.436824 1.302951 8.885042 6.015936 17 C 6.083829 8.071686 2.305143 7.760272 7.401911 18 C 5.280944 7.384783 1.379648 6.862053 6.588010 19 C 8.206784 10.361158 6.482049 1.159858 9.080422 20 C 5.645612 7.873069 2.463316 5.387461 6.876467 21 C 6.530639 8.781667 3.726329 4.831208 7.723573 22 C 7.238014 9.493457 4.871030 3.508702 8.325232 23 C 7.162014 9.377500 5.079532 2.595296 8.154862 24 C 6.362436 8.529586 4.247541 3.509268 7.353018 25 C 5.553190 7.738404 2.868479 4.832024 6.673429 26 C 3.993150 4.275921 4.420623 11.308272 4.589796 27 C 4.333191 4.331941 5.187480 11.482001 4.665177 28 C 5.394969 4.861558 6.538540 12.796498 5.476073 29 C 6.088807 5.318988 7.208879 13.881525 6.153532 30 C 5.852669 5.269558 6.681957 13.747354 6.096333 31 C 4.873319 4.766635 5.351279 12.526005 5.363170 32 H 2.099296 2.151366 6.393630 9.637798 1.080837 33 H 3.231557 2.148742 6.123999 12.220108 3.147829 34 H 3.266521 5.015757 1.926264 8.129249 4.389293 35 H 5.106429 6.101079 3.316518 10.930732 6.141691 36 H 6.955577 8.969517 3.347919 7.718640 8.262797 37 H 6.896076 9.101327 4.065801 5.634873 8.114198 38 H 8.056488 10.295715 5.827852 3.491318 9.113734 39 H 6.623494 8.677773 4.887657 3.492280 7.492008 40 H 5.165348 7.235835 2.525474 5.645540 6.256113 41 H 4.125987 4.411608 4.937713 10.681006 4.472412 42 H 7.024844 6.025749 8.283587 14.884017 6.961210 43 H 6.651724 5.946862 7.440751 14.657090 6.869779 44 H 3.262661 3.968830 4.036935 10.875113 4.124939 45 H 2.522415 4.196070 2.737423 9.113453 3.756042 46 H 5.645117 6.910040 3.002222 9.651606 6.643059 47 H 6.656264 7.875453 3.486579 10.576414 7.732279 48 H 6.074683 6.861050 4.184834 11.331548 6.938820 11 12 13 14 15 11 C 0.000000 12 C 2.522696 0.000000 13 C 3.346024 1.553554 0.000000 14 C 4.760565 2.549277 1.563837 0.000000 15 C 5.839148 3.921330 2.560268 1.535517 0.000000 16 C 5.443019 2.968039 2.521214 1.506480 2.487521 17 C 7.220741 4.774880 4.810222 3.917145 4.683992 18 C 6.668211 4.355228 4.256220 3.668890 4.359702 19 C 10.329829 8.891759 8.888877 8.909370 9.277201 20 C 7.372231 5.318678 5.261179 4.931396 5.495151 21 C 8.340789 6.338551 6.491854 6.137534 6.787144 22 C 9.211590 7.410117 7.553893 7.334005 7.902593 23 C 9.215060 7.603508 7.587613 7.528096 7.942620 24 C 8.348023 6.779803 6.569652 6.589192 6.879329 25 C 7.383891 5.594632 5.322113 5.229821 5.568228 26 C 3.218315 2.512412 1.526217 2.538098 3.003517 27 C 3.605736 3.567760 2.533153 3.629260 3.682328 28 C 4.237383 4.702532 3.806446 4.778962 4.684983 29 C 4.539648 5.064378 4.351023 5.133804 5.126152 30 C 4.232513 4.383413 3.849072 4.427622 4.658842 31 C 3.575561 3.107888 2.562995 3.125092 3.625053 32 H 3.131892 4.461679 5.200904 6.636366 7.615710 33 H 1.080477 2.854922 3.538882 4.813006 5.838185 34 H 4.374645 2.655276 1.924543 2.488092 3.075888 35 H 4.872819 2.750070 2.166479 1.092112 2.154499 36 H 8.144697 5.732879 5.869243 4.953817 5.683906 37 H 8.578926 6.487861 6.781087 6.303470 7.067093 38 H 10.039230 8.262410 8.510264 8.263386 8.882995 39 H 8.601625 7.243058 6.914371 7.064445 7.216411 40 H 6.851507 5.129194 4.619229 4.608385 4.789567 41 H 3.912749 3.807853 2.725412 3.871169 3.833168 42 H 5.363139 6.108957 5.433877 6.185457 6.094014 43 H 4.887339 5.066487 4.698357 5.102197 5.371872 44 H 2.733735 1.090368 2.190344 2.807933 4.226854 45 H 3.309046 1.090315 2.180517 2.761887 4.198651 46 H 6.023365 4.220511 2.781780 2.169511 1.092032 47 H 6.795332 4.715394 3.510905 2.171532 1.092348 48 H 5.800458 4.242382 2.824856 2.173981 1.092277 16 17 18 19 20 16 C 0.000000 17 C 2.431310 0.000000 18 C 2.226558 1.365993 0.000000 19 C 7.734898 6.613666 5.702198 0.000000 20 C 3.596572 2.537511 1.474677 4.227602 0.000000 21 C 4.716935 3.034776 2.503547 3.719586 1.400249 22 C 5.972916 4.411631 3.775462 2.453550 2.420879 23 C 6.316443 5.202720 4.266768 1.435438 2.792165 24 C 5.538482 4.939349 3.764799 2.453797 2.421010 25 C 4.155869 3.756634 2.486852 3.720114 1.399861 26 C 3.866641 6.243138 5.748605 10.258992 6.749664 27 C 4.882217 7.240944 6.555058 10.498572 7.364214 28 C 6.137890 8.534804 7.909094 11.834434 8.745735 29 C 6.585736 8.991413 8.551399 12.879934 9.539371 30 C 5.874183 8.214114 7.955370 12.694230 9.079984 31 C 4.527782 6.848292 6.598245 11.451473 7.747382 32 H 6.812062 8.021252 7.118933 8.895926 7.198813 33 H 5.697767 7.609092 7.193418 11.234928 8.049729 34 H 2.453054 4.195359 3.175593 7.072117 3.772419 35 H 2.120050 4.267304 4.329117 9.790063 5.699089 36 H 3.489713 1.079779 2.208777 6.611399 2.940065 37 H 4.822890 2.753566 2.729224 4.584744 2.161136 38 H 6.859520 5.077133 4.648615 2.675366 3.403675 39 H 6.179925 5.875687 4.633381 2.675760 3.403980 40 H 3.778653 4.023020 2.686506 4.593609 2.150935 41 H 4.904137 7.143549 6.283614 9.740675 6.905711 42 H 7.650926 10.059222 9.629242 13.898594 10.611272 43 H 6.517776 8.773175 8.654885 13.585967 9.854573 44 H 3.356359 5.095723 4.951285 9.788013 6.059526 45 H 2.579436 3.930840 3.509010 8.030008 4.423359 46 H 2.771818 4.805829 4.202447 8.590609 5.102926 47 H 2.697431 4.501059 4.416729 9.468528 5.611715 48 H 3.440356 5.716482 5.412520 10.249763 6.538529 21 22 23 24 25 21 C 0.000000 22 C 1.385601 0.000000 23 C 2.407635 1.399689 0.000000 24 C 2.789237 2.426706 1.399143 0.000000 25 C 2.414395 2.789160 2.407571 1.386120 0.000000 26 C 8.005953 9.042540 8.998223 7.904932 6.702740 27 C 8.679046 9.581334 9.337892 8.132102 7.056911 28 C 10.062244 10.964639 10.698416 9.472482 8.421703 29 C 10.818418 11.820498 11.681149 10.510679 9.378401 30 C 10.293844 11.396467 11.419706 10.343339 9.121439 31 C 8.937347 10.064403 10.147819 9.122083 7.867781 32 H 7.957061 8.390676 8.114903 7.366028 6.877755 33 H 9.046878 10.005226 10.067564 9.182815 8.135374 34 H 5.091810 5.978461 5.818415 4.709330 3.526944 35 H 6.793380 8.061472 8.385727 7.534696 6.162448 36 H 2.942632 4.261980 5.272402 5.281503 4.281305 37 H 1.084398 2.133402 3.385691 3.873399 3.401978 38 H 2.146850 1.083862 2.157578 3.408482 3.872996 39 H 3.873211 3.408591 2.157019 1.083981 2.147638 40 H 3.395687 3.872711 3.390752 2.142443 1.083569 41 H 8.239230 9.026590 8.651211 7.392678 6.419325 42 H 11.896420 12.887356 12.720003 11.529888 10.419536 43 H 11.021432 12.176227 12.282822 11.252794 9.998155 44 H 6.996853 8.149196 8.469548 7.717629 6.493466 45 H 5.341685 6.429143 6.724698 6.024322 4.851567 46 H 6.461662 7.448820 7.319210 6.159548 4.928060 47 H 6.817036 7.974618 8.117521 7.145045 5.828672 48 H 7.844148 8.946296 8.938149 7.824762 6.542674 26 27 28 29 30 26 C 0.000000 27 C 1.393748 0.000000 28 C 2.405792 1.385308 0.000000 29 C 2.825208 2.428902 1.384949 0.000000 30 C 2.443018 2.785968 2.380735 1.390395 0.000000 31 C 1.394882 2.378963 2.720502 2.394065 1.384310 32 H 5.559932 5.492968 6.270503 7.037926 7.091346 33 H 3.049743 3.543390 3.918191 3.899768 3.446006 34 H 3.196774 3.609143 4.993485 5.876983 5.634939 35 H 2.758444 4.040146 4.998681 5.055732 4.099501 36 H 7.296787 8.316136 9.604963 10.031205 9.209426 37 H 8.304617 9.118419 10.487238 11.129032 10.480130 38 H 10.013864 10.597471 11.981655 12.807384 12.337633 39 H 8.132000 8.174736 9.462067 10.593067 10.567350 40 H 5.898320 6.137697 7.480757 8.486354 8.320411 41 H 2.146034 1.081634 2.145996 3.402901 3.867496 42 H 3.908187 3.404874 2.147690 1.083161 2.162227 43 H 3.410123 3.868862 3.377271 2.162207 1.083386 44 H 2.752627 3.992856 4.928407 4.987662 4.058990 45 H 3.461356 4.469147 5.690067 6.121640 5.430967 46 H 3.332391 3.678419 4.770657 5.476105 5.248273 47 H 4.010177 4.743001 5.666724 5.989928 5.425491 48 H 2.668751 3.205882 3.956664 4.270904 3.875575 31 32 33 34 35 31 C 0.000000 32 H 6.400038 0.000000 33 H 2.983922 4.162711 0.000000 34 H 4.434779 5.025114 4.939655 0.000000 35 H 2.823859 7.125636 4.718038 3.490945 0.000000 36 H 7.845951 8.835321 8.537924 5.235587 5.212378 37 H 9.101472 8.414828 9.218537 5.622289 6.806272 38 H 10.990931 9.137151 10.836965 6.999182 8.928242 39 H 9.422562 7.413898 9.462984 4.995954 8.072192 40 H 7.124765 6.524811 7.563157 2.752398 5.623860 41 H 3.367020 5.154853 4.126332 3.169551 4.522636 42 H 3.386795 7.796383 4.661770 6.930397 6.063017 43 H 2.135601 7.883908 3.961897 6.556510 4.572200 44 H 2.821630 5.160998 2.696270 3.633669 2.562679 45 H 4.113836 4.605326 3.796736 2.539843 3.070282 46 H 4.258932 7.389774 6.180088 2.647916 3.061401 47 H 4.432663 8.586443 6.758221 3.889099 2.512493 48 H 3.076733 7.833387 5.640746 3.742927 2.474024 36 37 38 39 40 36 H 0.000000 37 H 2.336601 0.000000 38 H 4.726903 2.457386 0.000000 39 H 6.291865 4.957340 4.303470 0.000000 40 H 4.747487 4.298099 4.956556 2.472112 0.000000 41 H 8.219286 8.790110 10.065039 7.332822 5.455407 42 H 11.095130 12.212102 13.878749 11.571509 9.507786 43 H 9.719439 11.124021 13.085625 11.529199 9.238649 44 H 5.985817 7.000226 8.945392 8.242324 6.075920 45 H 4.836360 5.447362 7.241153 6.598880 4.561269 46 H 5.816689 6.899144 8.475760 6.380805 4.040720 47 H 5.393026 7.007440 8.908438 7.556064 5.157867 48 H 6.714299 8.125850 9.936795 8.085803 5.700252 41 42 43 44 45 41 H 0.000000 42 H 4.287891 0.000000 43 H 4.950474 2.518494 0.000000 44 H 4.475668 5.984611 4.538786 0.000000 45 H 4.538512 7.176806 6.087518 1.771954 0.000000 46 H 3.518038 6.435978 6.082701 4.762081 4.411308 47 H 4.911881 6.909378 6.005913 4.906907 4.853004 48 H 3.563900 5.172135 4.573763 4.424125 4.756246 46 47 48 46 H 0.000000 47 H 1.775962 0.000000 48 H 1.774635 1.771162 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2319116 0.0729734 0.0655470 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.4771273685 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4346711514 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-13308.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= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 7.77D-15 for 3668. Iteration 1 A*A^-1 deviation from orthogonality is 2.36D-15 for 3671 3559. Iteration 1 A^-1*A deviation from unit magnitude is 7.77D-15 for 3668. Iteration 1 A^-1*A deviation from orthogonality is 2.01D-15 for 3667 3479. Error on total polarization charges = 0.01037 SCF Done: E(RwB97XD) = -1794.99735037 A.U. after 2 cycles NFock= 2 Conv=0.80D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000096 0.000001912 0.000001277 2 9 0.000000458 0.000001821 0.000001201 3 9 -0.000001533 -0.000000590 -0.000000757 4 8 -0.000000447 -0.000000356 -0.000000257 5 7 0.000001629 -0.000000308 -0.000000200 6 7 0.000001655 -0.000001404 -0.000000526 7 7 0.000002055 -0.000001129 -0.000000354 8 7 -0.000000126 0.000000301 0.000000214 9 7 -0.000000094 -0.000003034 -0.000001858 10 6 0.000002182 -0.000001788 -0.000000484 11 6 0.000001532 -0.000000658 0.000000180 12 6 0.000001106 0.000000422 0.000000413 13 6 -0.000000061 0.000000496 0.000000149 14 6 -0.000000560 0.000001158 0.000000530 15 6 -0.000001693 0.000001354 0.000000487 16 6 -0.000000441 0.000001193 0.000000590 17 6 0.000000209 0.000001239 0.000000785 18 6 -0.000000140 0.000000442 0.000000359 19 6 0.000000006 -0.000002655 -0.000001645 20 6 -0.000000039 -0.000000302 -0.000000193 21 6 0.000000465 -0.000000365 -0.000000178 22 6 0.000000481 -0.000001072 -0.000000499 23 6 -0.000000177 -0.000001687 -0.000001135 24 6 -0.000000558 -0.000001768 -0.000001270 25 6 -0.000000633 -0.000000944 -0.000000754 26 6 -0.000000466 0.000000631 0.000000128 27 6 -0.000000986 0.000000022 -0.000000106 28 6 -0.000001047 0.000000059 -0.000000136 29 6 -0.000000871 0.000000763 0.000000262 30 6 -0.000000354 0.000001361 0.000000847 31 6 0.000000030 0.000001167 0.000000900 32 1 0.000002325 -0.000002420 -0.000000989 33 1 0.000001807 -0.000000023 0.000000454 34 1 -0.000000421 -0.000000343 -0.000000288 35 1 -0.000000249 0.000001797 0.000001100 36 1 0.000000471 0.000001461 0.000000981 37 1 0.000000938 0.000000152 0.000000284 38 1 0.000000896 -0.000001131 -0.000000527 39 1 -0.000000999 -0.000002234 -0.000001621 40 1 -0.000000998 -0.000000954 -0.000000833 41 1 -0.000001076 -0.000000598 -0.000000646 42 1 -0.000000984 0.000000802 0.000000249 43 1 -0.000000082 0.000001899 0.000001150 44 1 0.000001426 0.000000860 0.000000921 45 1 0.000001259 0.000000203 0.000000439 46 1 -0.000002044 0.000000798 0.000000027 47 1 -0.000002026 0.000001913 0.000000767 48 1 -0.000001919 0.000001536 0.000000560 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003034 RMS 0.000001081 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000000384 RMS 0.000000083 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 43 42 45 44 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 DE= -3.91D-11 DEPred=-2.82D-11 R= 1.39D+00 Trust test= 1.39D+00 RLast= 3.42D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 ITU= -1 0 -1 0 -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 -1 ITU= -1 0 -1 -1 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 ITU= -1 0 0 -1 -1 -1 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 ITU= -1 0 1 -1 0 0 0 0 0 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 Eigenvalues --- 0.00002 0.00108 0.00246 0.00279 0.00641 Eigenvalues --- 0.00805 0.00892 0.01024 0.01239 0.01266 Eigenvalues --- 0.01674 0.01799 0.01862 0.01930 0.02025 Eigenvalues --- 0.02095 0.02110 0.02147 0.02160 0.02187 Eigenvalues --- 0.02216 0.02224 0.02253 0.02265 0.02378 Eigenvalues --- 0.02453 0.02498 0.02552 0.02775 0.02887 Eigenvalues --- 0.03070 0.03424 0.03725 0.04088 0.04413 Eigenvalues --- 0.04740 0.04986 0.05356 0.05486 0.05683 Eigenvalues --- 0.05771 0.06333 0.06510 0.06757 0.07300 Eigenvalues --- 0.07635 0.08542 0.09309 0.09735 0.10982 Eigenvalues --- 0.12358 0.13459 0.13986 0.14356 0.14918 Eigenvalues --- 0.14991 0.15403 0.15495 0.15717 0.15808 Eigenvalues --- 0.15899 0.15984 0.16069 0.16563 0.16695 Eigenvalues --- 0.17575 0.18266 0.18937 0.20517 0.20666 Eigenvalues --- 0.21352 0.21767 0.22207 0.22672 0.22842 Eigenvalues --- 0.23127 0.23345 0.23930 0.24110 0.24181 Eigenvalues --- 0.24667 0.25135 0.26043 0.26980 0.27446 Eigenvalues --- 0.29046 0.29432 0.30084 0.30499 0.31045 Eigenvalues --- 0.32018 0.32870 0.33582 0.34445 0.34516 Eigenvalues --- 0.34606 0.34668 0.34847 0.35257 0.35499 Eigenvalues --- 0.35516 0.35548 0.35634 0.35719 0.35848 Eigenvalues --- 0.36042 0.36077 0.36315 0.37378 0.37892 Eigenvalues --- 0.37971 0.39480 0.40767 0.41206 0.41958 Eigenvalues --- 0.42596 0.43461 0.43711 0.44501 0.45104 Eigenvalues --- 0.45850 0.46240 0.47045 0.47437 0.47666 Eigenvalues --- 0.48378 0.48872 0.49605 0.50534 0.51421 Eigenvalues --- 0.52653 0.53471 0.54722 0.56013 0.59557 Eigenvalues --- 0.64949 0.73206 1.28820 Eigenvalue 1 is 2.31D-05 Eigenvector: D76 D74 D75 D34 D73 1 -0.36257 -0.32759 -0.27171 0.23921 -0.23673 D35 D65 D63 D67 D37 1 0.21835 0.21131 0.21123 0.20043 0.17886 En-DIIS/RFO-DIIS IScMMF= 0 using points: 130 129 128 127 126 RFO step: Lambda=-3.12868507D-12. DidBck=F Rises=F RFO-DIIS coefs: 1.22351 0.20390 0.25587 0.04627 -0.72956 Iteration 1 RMS(Cart)= 0.00008632 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27539 0.00000 0.00000 0.00000 0.00000 3.27539 R2 3.24657 0.00000 0.00000 0.00001 0.00001 3.24658 R3 2.55986 0.00000 0.00000 0.00001 0.00001 2.55986 R4 2.54146 0.00000 0.00000 -0.00001 -0.00001 2.54145 R5 2.65406 0.00000 0.00000 -0.00002 -0.00002 2.65404 R6 1.84110 0.00000 0.00000 0.00001 0.00001 1.84111 R7 2.55558 0.00000 0.00000 -0.00001 -0.00001 2.55558 R8 2.54013 0.00000 0.00000 0.00000 0.00001 2.54013 R9 2.73568 0.00000 0.00000 -0.00002 -0.00002 2.73566 R10 2.49454 0.00000 0.00000 0.00000 0.00000 2.49454 R11 2.56897 0.00000 0.00000 0.00000 0.00000 2.56897 R12 2.49730 0.00000 0.00000 0.00000 0.00000 2.49730 R13 2.46222 0.00000 0.00000 0.00000 0.00000 2.46222 R14 2.60716 0.00000 0.00000 0.00000 0.00000 2.60716 R15 2.19181 0.00000 0.00000 0.00000 0.00000 2.19181 R16 2.04249 0.00000 0.00000 0.00000 0.00000 2.04249 R17 2.04181 0.00000 0.00000 0.00000 0.00000 2.04180 R18 2.93579 0.00000 0.00000 0.00001 0.00001 2.93580 R19 2.06050 0.00000 0.00000 0.00000 0.00000 2.06050 R20 2.06040 0.00000 0.00000 0.00000 0.00000 2.06039 R21 2.95522 0.00000 0.00000 0.00000 0.00000 2.95522 R22 2.88413 0.00000 0.00000 0.00001 0.00001 2.88414 R23 2.90171 0.00000 0.00000 0.00001 0.00001 2.90172 R24 2.84683 0.00000 0.00000 0.00000 0.00000 2.84683 R25 2.06379 0.00000 0.00000 -0.00001 -0.00001 2.06379 R26 2.06364 0.00000 0.00000 0.00000 0.00000 2.06364 R27 2.06424 0.00000 0.00000 0.00000 0.00000 2.06424 R28 2.06410 0.00000 0.00000 0.00000 0.00000 2.06411 R29 2.58135 0.00000 0.00000 0.00000 0.00000 2.58135 R30 2.04049 0.00000 0.00000 0.00000 0.00000 2.04049 R31 2.78674 0.00000 0.00000 0.00000 0.00000 2.78674 R32 2.71258 0.00000 0.00000 0.00000 0.00000 2.71258 R33 2.64609 0.00000 0.00000 0.00000 0.00000 2.64609 R34 2.64535 0.00000 0.00000 0.00001 0.00001 2.64536 R35 2.61841 0.00000 0.00000 0.00000 0.00000 2.61841 R36 2.04922 0.00000 0.00000 0.00000 0.00000 2.04922 R37 2.64503 0.00000 0.00000 0.00001 0.00001 2.64504 R38 2.04820 0.00000 0.00000 0.00000 0.00000 2.04820 R39 2.64400 0.00000 0.00000 0.00000 0.00001 2.64400 R40 2.61939 0.00000 0.00000 -0.00001 -0.00001 2.61938 R41 2.04843 0.00000 0.00000 0.00000 0.00000 2.04843 R42 2.04765 0.00000 0.00000 0.00000 0.00000 2.04765 R43 2.63380 0.00000 0.00000 -0.00001 -0.00001 2.63379 R44 2.63595 0.00000 0.00000 0.00000 0.00000 2.63594 R45 2.61785 0.00000 0.00000 0.00001 0.00001 2.61786 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61717 0.00000 0.00000 0.00000 0.00000 2.61718 R48 2.62747 0.00000 0.00000 0.00000 0.00000 2.62747 R49 2.04688 0.00000 0.00000 0.00000 0.00000 2.04688 R50 2.61597 0.00000 0.00000 -0.00001 -0.00001 2.61596 R51 2.04730 0.00000 0.00000 0.00000 0.00000 2.04730 A1 1.56332 0.00000 0.00000 0.00000 0.00000 1.56332 A2 1.86063 0.00000 0.00000 0.00000 0.00000 1.86064 A3 1.91280 0.00000 0.00000 -0.00002 -0.00002 1.91278 A4 2.11298 0.00000 0.00000 0.00001 0.00001 2.11299 A5 2.25553 0.00000 0.00000 0.00001 0.00001 2.25554 A6 1.78838 0.00000 0.00000 0.00002 0.00002 1.78840 A7 1.78572 0.00000 0.00000 0.00000 0.00000 1.78572 A8 1.95767 0.00000 0.00000 0.00000 0.00000 1.95766 A9 2.00893 0.00000 0.00000 -0.00002 -0.00002 2.00892 A10 2.12277 0.00000 0.00000 0.00000 0.00000 2.12277 A11 2.15146 0.00000 0.00000 0.00001 0.00001 2.15148 A12 1.92894 0.00000 0.00000 0.00001 0.00001 1.92894 A13 2.14437 0.00000 0.00000 -0.00001 -0.00001 2.14436 A14 2.20985 0.00000 0.00000 0.00000 0.00000 2.20985 A15 1.95449 0.00000 0.00000 -0.00001 -0.00001 1.95448 A16 1.90065 0.00000 0.00000 0.00002 0.00002 1.90067 A17 1.86028 0.00000 0.00000 0.00001 0.00001 1.86029 A18 1.93133 0.00000 0.00000 0.00001 0.00001 1.93134 A19 1.91787 0.00000 0.00000 -0.00001 -0.00001 1.91787 A20 1.89709 0.00000 0.00000 -0.00002 -0.00002 1.89707 A21 1.91354 0.00000 0.00000 0.00001 0.00000 1.91354 A22 1.92945 0.00000 0.00000 0.00002 0.00002 1.92947 A23 1.86964 0.00000 0.00000 -0.00002 -0.00002 1.86962 A24 1.91501 0.00000 0.00000 0.00002 0.00002 1.91503 A25 1.90809 0.00000 0.00000 -0.00001 -0.00001 1.90808 A26 1.92754 0.00000 0.00000 -0.00001 -0.00001 1.92753 A27 1.94412 0.00000 0.00000 0.00000 0.00000 1.94412 A28 1.92663 0.00000 0.00000 0.00000 0.00000 1.92663 A29 1.88490 0.00000 0.00000 0.00000 0.00000 1.88490 A30 1.91484 0.00000 0.00000 0.00001 0.00001 1.91484 A31 1.90222 0.00000 0.00000 0.00000 0.00000 1.90222 A32 1.88995 0.00000 0.00000 -0.00001 -0.00001 1.88994 A33 1.92285 0.00000 0.00000 -0.00001 -0.00001 1.92284 A34 1.92531 0.00000 0.00000 0.00001 0.00001 1.92532 A35 1.92877 0.00000 0.00000 0.00000 0.00000 1.92877 A36 1.89867 0.00000 0.00000 0.00001 0.00001 1.89867 A37 1.89667 0.00000 0.00000 0.00000 0.00000 1.89667 A38 1.89083 0.00000 0.00000 0.00000 0.00000 1.89083 A39 1.98477 0.00000 0.00000 0.00001 0.00001 1.98478 A40 2.14639 0.00000 0.00000 0.00001 0.00002 2.14640 A41 2.15193 0.00000 0.00000 -0.00002 -0.00002 2.15191 A42 1.92595 0.00000 0.00000 0.00000 0.00000 1.92595 A43 2.10973 0.00000 0.00000 0.00001 0.00001 2.10974 A44 2.24729 0.00000 0.00000 -0.00001 -0.00001 2.24728 A45 1.99295 0.00000 0.00000 0.00000 0.00000 1.99295 A46 2.08175 0.00000 0.00000 0.00001 0.00001 2.08176 A47 2.20844 0.00000 0.00000 -0.00001 -0.00001 2.20843 A48 2.11336 0.00000 0.00000 -0.00001 -0.00001 2.11335 A49 2.09043 0.00000 0.00000 0.00000 0.00000 2.09043 A50 2.07939 0.00000 0.00000 0.00001 0.00001 2.07940 A51 2.10631 0.00000 0.00000 0.00000 0.00000 2.10630 A52 2.10029 0.00000 0.00000 -0.00001 -0.00001 2.10028 A53 2.07645 0.00000 0.00000 0.00001 0.00001 2.07646 A54 2.08794 0.00000 0.00000 0.00000 0.00000 2.08794 A55 2.09921 0.00000 0.00000 0.00000 0.00000 2.09922 A56 2.09599 0.00000 0.00000 0.00000 0.00000 2.09599 A57 2.09185 0.00000 0.00000 0.00001 0.00001 2.09186 A58 2.09286 0.00000 0.00000 -0.00001 -0.00001 2.09285 A59 2.09847 0.00000 0.00000 0.00000 0.00000 2.09848 A60 2.08788 0.00000 0.00000 0.00000 0.00000 2.08788 A61 2.09572 0.00000 0.00000 0.00000 0.00000 2.09571 A62 2.09958 0.00000 0.00000 0.00000 0.00000 2.09958 A63 2.10633 0.00000 0.00000 -0.00001 -0.00001 2.10633 A64 2.08526 0.00000 0.00000 0.00000 0.00000 2.08526 A65 2.09157 0.00000 0.00000 0.00001 0.00001 2.09158 A66 2.09924 0.00000 0.00000 -0.00001 -0.00001 2.09923 A67 2.13976 0.00000 0.00000 0.00001 0.00001 2.13977 A68 2.04377 0.00000 0.00000 0.00000 0.00000 2.04377 A69 2.09304 0.00000 0.00000 0.00000 0.00000 2.09304 A70 2.08884 0.00000 0.00000 -0.00001 -0.00001 2.08883 A71 2.10130 0.00000 0.00000 0.00001 0.00001 2.10131 A72 2.06891 0.00000 0.00000 0.00001 0.00001 2.06891 A73 2.07603 0.00000 0.00000 0.00000 0.00000 2.07604 A74 2.13824 0.00000 0.00000 -0.00001 -0.00001 2.13823 A75 2.06201 0.00000 0.00000 0.00001 0.00001 2.06202 A76 2.10255 0.00000 0.00000 -0.00001 -0.00001 2.10253 A77 2.11863 0.00000 0.00000 0.00001 0.00001 2.11864 A78 2.08163 0.00000 0.00000 0.00000 0.00000 2.08163 A79 2.11828 0.00000 0.00000 0.00001 0.00001 2.11829 A80 2.08327 0.00000 0.00000 0.00000 0.00000 2.08327 A81 2.08377 0.00000 0.00000 0.00000 0.00000 2.08377 A82 2.05169 0.00000 0.00000 0.00000 0.00000 2.05169 A83 2.14768 0.00000 0.00000 0.00000 0.00000 2.14768 A84 3.14150 0.00000 0.00000 -0.00003 -0.00003 3.14147 A85 3.14189 0.00000 0.00000 -0.00005 -0.00005 3.14184 D1 0.00026 0.00000 0.00000 0.00002 0.00002 0.00027 D2 3.12762 0.00000 0.00000 -0.00005 -0.00005 3.12757 D3 0.00807 0.00000 0.00000 0.00000 0.00000 0.00807 D4 -3.11309 0.00000 0.00000 0.00001 0.00001 -3.11308 D5 1.26435 0.00000 0.00000 0.00002 0.00002 1.26437 D6 -0.84910 0.00000 0.00000 -0.00001 -0.00001 -0.84911 D7 -2.95012 0.00000 0.00000 0.00000 0.00000 -2.95012 D8 0.00508 0.00000 0.00000 0.00002 0.00002 0.00511 D9 3.08666 0.00000 0.00000 -0.00001 -0.00001 3.08666 D10 -0.00609 0.00000 0.00000 -0.00001 -0.00001 -0.00610 D11 -3.14016 0.00000 0.00000 -0.00003 -0.00003 -3.14018 D12 -3.08131 0.00000 0.00000 0.00002 0.00002 -3.08129 D13 0.06781 0.00000 0.00000 0.00001 0.00001 0.06782 D14 -1.58267 0.00000 0.00000 0.00006 0.00006 -1.58261 D15 2.55889 0.00000 0.00000 0.00004 0.00005 2.55893 D16 0.51518 0.00000 0.00000 0.00005 0.00005 0.51523 D17 1.48591 0.00000 0.00000 0.00002 0.00002 1.48593 D18 -0.65572 0.00000 0.00000 0.00001 0.00001 -0.65571 D19 -2.69942 0.00000 0.00000 0.00001 0.00001 -2.69941 D20 -0.00262 0.00000 0.00000 -0.00003 -0.00003 -0.00265 D21 3.13199 0.00000 0.00000 0.00000 0.00000 3.13200 D22 -0.00086 0.00000 0.00000 0.00002 0.00002 -0.00084 D23 -3.13534 0.00000 0.00000 -0.00001 -0.00001 -3.13535 D24 0.00412 0.00000 0.00000 0.00000 0.00000 0.00412 D25 3.13784 0.00000 0.00000 0.00001 0.00001 3.13785 D26 -0.00852 0.00000 0.00000 -0.00003 -0.00003 -0.00856 D27 -3.13583 0.00000 0.00000 0.00004 0.00004 -3.13580 D28 0.01515 0.00000 0.00000 0.00003 0.00003 0.01518 D29 -3.13630 0.00000 0.00000 0.00001 0.00001 -3.13629 D30 0.95264 0.00000 0.00000 0.00003 0.00003 0.95267 D31 3.07478 0.00000 0.00000 0.00006 0.00006 3.07484 D32 -1.09210 0.00000 0.00000 0.00005 0.00006 -1.09205 D33 3.07674 0.00000 0.00000 0.00006 0.00006 3.07680 D34 -1.08430 0.00000 0.00000 0.00009 0.00009 -1.08421 D35 1.03200 0.00000 0.00000 0.00008 0.00008 1.03209 D36 -1.11129 0.00000 0.00000 0.00003 0.00003 -1.11126 D37 1.01085 0.00000 0.00000 0.00006 0.00007 1.01091 D38 3.12716 0.00000 0.00000 0.00006 0.00006 3.12721 D39 -1.04230 0.00000 0.00000 0.00001 0.00001 -1.04228 D40 1.08949 0.00000 0.00000 0.00002 0.00002 1.08951 D41 -3.13057 0.00000 0.00000 0.00001 0.00001 -3.13055 D42 3.12832 0.00000 0.00000 -0.00001 -0.00002 3.12830 D43 -1.02308 0.00000 0.00000 -0.00001 -0.00001 -1.02309 D44 1.04005 0.00000 0.00000 -0.00001 -0.00001 1.04003 D45 1.02375 0.00000 0.00000 0.00000 -0.00001 1.02374 D46 -3.12765 0.00000 0.00000 0.00000 0.00000 -3.12765 D47 -1.06452 0.00000 0.00000 0.00000 0.00000 -1.06452 D48 -0.02880 0.00000 0.00000 0.00001 0.00002 -0.02878 D49 -3.13850 0.00000 0.00000 0.00001 0.00001 -3.13848 D50 2.04345 0.00000 0.00000 0.00000 0.00001 2.04345 D51 -1.06625 0.00000 0.00000 0.00000 0.00000 -1.06625 D52 -2.13104 0.00000 0.00000 0.00001 0.00001 -2.13103 D53 1.04244 0.00000 0.00000 0.00001 0.00001 1.04245 D54 1.00704 0.00000 0.00000 -0.00001 -0.00001 1.00703 D55 3.10351 0.00000 0.00000 0.00000 0.00000 3.10351 D56 -1.08916 0.00000 0.00000 0.00000 0.00000 -1.08916 D57 -1.13155 0.00000 0.00000 -0.00001 -0.00001 -1.13156 D58 0.96492 0.00000 0.00000 -0.00001 -0.00001 0.96492 D59 3.05543 0.00000 0.00000 0.00000 0.00000 3.05544 D60 3.08501 0.00000 0.00000 -0.00001 0.00000 3.08500 D61 -1.10171 0.00000 0.00000 0.00000 0.00000 -1.10171 D62 0.98880 0.00000 0.00000 0.00001 0.00001 0.98881 D63 2.36969 0.00000 0.00000 0.00007 0.00007 2.36976 D64 -0.78750 0.00000 0.00000 -0.00001 -0.00001 -0.78750 D65 -1.76456 0.00000 0.00000 0.00007 0.00007 -1.76449 D66 1.36144 0.00000 0.00000 -0.00001 0.00000 1.36144 D67 0.30966 0.00000 0.00000 0.00007 0.00007 0.30973 D68 -2.84752 0.00000 0.00000 -0.00001 -0.00001 -2.84753 D69 -0.01466 0.00000 0.00000 -0.00002 -0.00002 -0.01468 D70 3.13764 0.00000 0.00000 0.00001 0.00001 3.13764 D71 3.10445 0.00000 0.00000 -0.00003 -0.00003 3.10441 D72 -0.02645 0.00000 0.00000 0.00000 -0.00001 -0.02645 D73 2.83197 0.00000 0.00000 -0.00008 -0.00009 2.83189 D74 -0.30740 0.00000 0.00000 -0.00012 -0.00012 -0.30752 D75 -0.32081 0.00000 0.00000 -0.00011 -0.00011 -0.32092 D76 2.82300 0.00000 0.00000 -0.00015 -0.00015 2.82285 D77 3.13259 0.00000 0.00000 -0.00004 -0.00003 3.13255 D78 -0.02754 0.00000 0.00000 -0.00002 -0.00001 -0.02756 D79 -0.01121 0.00000 0.00000 0.00000 0.00000 -0.01121 D80 3.11185 0.00000 0.00000 0.00002 0.00002 3.11187 D81 -3.13623 0.00000 0.00000 0.00004 0.00004 -3.13619 D82 -0.00115 0.00000 0.00000 0.00004 0.00003 -0.00111 D83 0.00753 0.00000 0.00000 0.00001 0.00001 0.00754 D84 -3.14057 0.00000 0.00000 0.00000 0.00000 -3.14057 D85 0.00728 0.00000 0.00000 0.00000 0.00000 0.00728 D86 3.13921 0.00000 0.00000 0.00002 0.00002 3.13923 D87 -3.11603 0.00000 0.00000 -0.00002 -0.00002 -3.11605 D88 0.01590 0.00000 0.00000 0.00000 0.00000 0.01591 D89 3.13797 0.00000 0.00000 0.00001 0.00001 3.13799 D90 0.00040 0.00000 0.00000 0.00000 0.00000 0.00040 D91 0.00603 0.00000 0.00000 -0.00001 -0.00001 0.00601 D92 -3.13155 0.00000 0.00000 -0.00002 -0.00002 -3.13157 D93 -3.14159 0.00000 0.00000 -0.00001 -0.00001 3.14159 D94 0.00317 0.00000 0.00000 -0.00001 0.00000 0.00317 D95 -0.00401 0.00000 0.00000 0.00000 0.00000 -0.00401 D96 3.14074 0.00000 0.00000 0.00001 0.00001 3.14075 D97 -0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00002 D98 -3.13507 0.00000 0.00000 0.00000 0.00000 -3.13507 D99 3.13841 0.00000 0.00000 -0.00001 -0.00001 3.13840 D100 0.00335 0.00000 0.00000 -0.00001 -0.00001 0.00334 D101 -3.10965 0.00000 0.00000 -0.00002 -0.00002 -3.10967 D102 0.02720 0.00000 0.00000 -0.00002 -0.00002 0.02718 D103 0.00176 0.00000 0.00000 -0.00001 -0.00001 0.00174 D104 3.13861 0.00000 0.00000 -0.00002 -0.00002 3.13859 D105 -0.02215 0.00000 0.00000 0.00002 0.00002 -0.02213 D106 3.10872 0.00000 0.00000 0.00002 0.00002 3.10874 D107 -3.13280 0.00000 0.00000 0.00002 0.00002 -3.13278 D108 -0.00194 0.00000 0.00000 0.00002 0.00002 -0.00191 D109 3.13917 0.00000 0.00000 0.00000 0.00000 3.13917 D110 -0.00043 0.00000 0.00000 0.00000 0.00000 -0.00043 D111 0.00235 0.00000 0.00000 0.00000 0.00000 0.00235 D112 -3.13725 0.00000 0.00000 0.00000 0.00000 -3.13725 D113 -3.14042 0.00000 0.00000 0.00001 0.00001 -3.14041 D114 0.00062 0.00000 0.00000 0.00001 0.00001 0.00063 D115 -0.00083 0.00000 0.00000 0.00001 0.00001 -0.00082 D116 3.14022 0.00000 0.00000 0.00001 0.00001 3.14023 D117 0.00069 0.00000 0.00000 -0.00001 -0.00001 0.00068 D118 3.14116 0.00000 0.00000 0.00000 0.00000 3.14116 D119 -3.14035 0.00000 0.00000 0.00000 0.00000 -3.14036 D120 0.00012 0.00000 0.00000 0.00000 0.00000 0.00012 D121 3.13176 0.00000 0.00000 -0.00001 -0.00001 3.13176 D122 0.00072 0.00000 0.00000 -0.00001 -0.00001 0.00070 D123 -0.00873 0.00000 0.00000 -0.00001 -0.00001 -0.00874 D124 -3.13978 0.00000 0.00000 -0.00001 -0.00001 -3.13979 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000490 0.000006 NO RMS Displacement 0.000086 0.000004 NO Predicted change in Energy=-3.062794D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992933 7.927587 6.677238 2 9 0 -2.006993 10.812398 2.835678 3 9 0 2.412050 9.469399 -0.000057 4 8 0 1.072999 8.393491 4.471243 5 7 0 1.117234 11.169770 5.084394 6 7 0 2.151812 10.906630 5.914613 7 7 0 2.699599 12.550930 4.462216 8 7 0 -0.511382 7.358219 6.486242 9 7 0 3.789753 4.281830 11.978614 10 6 0 3.071531 11.759416 5.503009 11 6 0 1.464000 12.145384 4.227216 12 6 0 -0.104880 10.396196 5.145340 13 6 0 -0.064477 9.169057 4.193477 14 6 0 -1.365191 8.319474 4.372193 15 6 0 -1.373741 7.104272 3.433553 16 6 0 -1.499391 7.859334 5.800386 17 6 0 -2.209280 7.235541 8.040521 18 6 0 -0.890944 7.007076 7.765329 19 6 0 2.997818 4.744162 11.268431 20 6 0 0.109695 6.428963 8.681399 21 6 0 -0.108377 6.398489 10.064228 22 6 0 0.832828 5.843627 10.916373 23 6 0 2.017490 5.316124 10.389629 24 6 0 2.251246 5.348826 9.010537 25 6 0 1.300584 5.902519 8.167337 26 6 0 0.062466 9.652410 2.751393 27 6 0 1.187988 9.325463 1.997188 28 6 0 1.313276 9.799651 0.701603 29 6 0 0.352955 10.600224 0.105824 30 6 0 -0.775583 10.932569 0.846873 31 6 0 -0.899246 10.457772 2.141316 32 1 0 4.042639 11.816739 5.974043 33 1 0 0.794483 12.524766 3.468766 34 1 0 0.904711 7.946576 5.320450 35 1 0 -2.219791 8.957060 4.135874 36 1 0 -2.757799 7.021836 8.945719 37 1 0 -1.011544 6.825649 10.485828 38 1 0 0.658244 5.825484 11.985928 39 1 0 3.169940 4.940273 8.605443 40 1 0 1.475388 5.924156 7.098181 41 1 0 1.961291 8.705450 2.430227 42 1 0 0.485466 10.953725 -0.909420 43 1 0 -1.558909 11.555836 0.432550 44 1 0 -0.946251 11.045184 4.900774 45 1 0 -0.210228 10.061501 6.177649 46 1 0 -0.494556 6.482374 3.614686 47 1 0 -2.270339 6.502901 3.599945 48 1 0 -1.365010 7.426694 2.389983 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.904263 0.000000 3 F 8.727961 5.419685 0.000000 4 O 4.649224 4.244118 4.789902 0.000000 5 N 5.471963 3.865907 5.515384 2.843526 0.000000 6 N 5.993722 5.175363 6.092347 3.092414 1.352353 7 N 7.660714 5.274478 5.430506 4.464326 2.190568 8 N 2.553186 5.243551 7.421295 2.764466 4.375556 9 N 9.348848 12.642937 13.126214 8.980374 10.105263 10 C 7.269075 5.814026 5.996901 4.048225 2.083794 11 C 6.607319 3.970015 5.092105 3.780096 1.344181 12 C 4.096534 3.020893 5.802500 2.419221 1.447651 13 C 4.035613 2.884018 4.879459 1.404460 2.488580 14 C 2.848921 2.997909 5.891218 2.441323 3.846278 15 C 3.717677 3.809024 5.631672 2.953883 5.045643 16 C 1.733261 4.215181 7.178916 2.944340 4.279995 17 C 1.718017 6.318640 9.539272 4.985373 5.939910 18 C 2.539615 6.326729 8.790565 4.078016 5.343053 19 C 8.191602 11.531824 12.233145 7.951371 9.114129 20 C 3.986080 7.607058 9.482235 4.744759 6.035630 21 C 4.704307 8.679820 10.820023 6.054516 7.004712 22 C 6.078619 9.902066 11.610711 6.935357 7.903206 23 C 6.760616 10.171907 11.196025 6.737177 7.951174 24 C 6.292512 9.279661 9.909379 5.591372 7.112241 25 C 4.975498 7.967030 8.981332 4.462942 6.105906 26 C 5.265238 2.373886 3.622778 2.358800 2.976208 27 C 6.429387 3.622423 2.346920 2.646269 3.596849 28 C 7.599754 4.074815 1.344879 4.030534 4.596142 29 C 7.843560 3.614758 2.351563 4.944191 5.068991 30 C 6.923851 2.342255 3.608207 4.795855 4.647107 31 C 5.599996 1.354622 4.065347 3.685047 3.637973 32 H 8.069651 6.888838 6.622590 4.774494 3.125387 33 H 6.765564 3.343840 4.897400 4.260277 2.133175 34 H 4.127089 4.781741 5.735753 0.974272 3.238807 35 H 2.848875 2.275539 6.230760 3.357461 4.114792 36 H 2.453911 7.229431 10.618136 6.047923 6.865206 37 H 4.432328 8.683887 11.343024 6.555813 7.251108 38 H 6.777324 10.756388 12.649814 7.952180 8.740894 39 H 7.114986 9.724849 9.754077 5.780440 7.444328 40 H 4.914959 7.361442 7.989435 3.627717 5.630282 41 H 6.571644 4.511197 2.587099 2.247694 3.718859 42 H 8.877733 4.500898 2.596515 5.987615 6.030889 43 H 7.363202 2.555093 4.506538 5.765276 5.380561 44 H 4.130877 2.333234 6.146497 3.360557 2.075381 45 H 3.542121 3.867943 6.737283 2.709382 2.045879 46 H 4.208296 4.652251 5.516978 2.615968 5.170068 47 H 3.467218 4.384657 6.609455 3.938452 5.954738 48 H 4.613196 3.474735 4.914380 3.348168 5.237558 6 7 8 9 10 6 N 0.000000 7 N 2.261249 0.000000 8 N 4.473319 6.432054 0.000000 9 N 9.129235 11.227764 7.624308 0.000000 10 C 1.320055 1.359440 5.759735 9.917843 0.000000 11 C 2.203385 1.321513 5.649980 11.284005 2.088247 12 C 2.438234 3.602032 3.345529 9.962292 3.475037 13 C 3.300517 4.376003 2.955610 9.967368 4.273100 14 C 4.630524 5.868205 2.474309 10.036616 5.726818 15 C 5.748315 6.878687 3.182305 10.375255 6.761173 16 C 4.757137 6.436869 1.302949 8.885048 6.016013 17 C 6.084036 8.071846 2.305144 7.760243 7.402119 18 C 5.281102 7.384908 1.379649 6.862045 6.588174 19 C 8.207016 10.361425 6.482060 1.159858 9.080712 20 C 5.645781 7.873219 2.463324 5.387452 6.876654 21 C 6.530781 8.781788 3.726322 4.831204 7.723735 22 C 7.238185 9.493623 4.871031 3.508699 8.325435 23 C 7.162233 9.377736 5.079545 2.595294 8.155126 24 C 6.362689 8.529861 4.247568 3.509268 7.353318 25 C 5.553421 7.738639 2.868512 4.832021 6.673690 26 C 3.993044 4.275839 4.420601 11.308289 4.589699 27 C 4.333044 4.331855 5.187438 11.481998 4.665045 28 C 5.394814 4.861443 6.538502 12.796494 5.475914 29 C 6.088663 5.318848 7.208843 13.881529 6.153372 30 C 5.852547 5.269410 6.681936 13.747373 6.096192 31 C 4.873213 4.766505 5.351267 12.526029 5.363052 32 H 2.099299 2.151376 6.393736 9.638136 1.080838 33 H 3.231543 2.148742 6.124022 12.220276 3.147833 34 H 3.266529 5.015801 1.926280 8.129267 4.389327 35 H 5.106433 6.101049 3.316502 10.930734 6.141689 36 H 6.955825 8.969719 3.347920 7.718583 8.263050 37 H 6.896175 9.101391 4.065769 5.634880 8.114311 38 H 8.056653 10.295872 5.827850 3.491313 9.113931 39 H 6.623788 8.678113 4.887699 3.492277 7.492363 40 H 5.165600 7.236099 2.525521 5.645542 6.256397 41 H 4.125826 4.411552 4.937652 10.680983 4.472285 42 H 7.024697 6.025606 8.283550 14.884016 6.961043 43 H 6.651611 5.946705 7.440732 14.657112 6.869641 44 H 3.262678 3.968857 4.036897 10.875133 4.124971 45 H 2.522433 4.196077 2.737455 9.113487 3.756062 46 H 5.645085 6.910015 3.002204 9.651580 6.643036 47 H 6.656271 7.875433 3.486576 10.576388 7.732282 48 H 6.074621 6.860976 4.184819 11.331531 6.938754 11 12 13 14 15 11 C 0.000000 12 C 2.522696 0.000000 13 C 3.346028 1.553559 0.000000 14 C 4.760559 2.549296 1.563837 0.000000 15 C 5.839134 3.921350 2.560272 1.535524 0.000000 16 C 5.443048 2.968066 2.521212 1.506478 2.487530 17 C 7.220860 4.774967 4.810240 3.917145 4.683963 18 C 6.668299 4.355270 4.256211 3.668879 4.359681 19 C 10.330024 8.891821 8.888888 8.909366 9.277175 20 C 7.372337 5.318711 5.261168 4.931387 5.495135 21 C 8.340856 6.338544 6.491818 6.137510 6.787130 22 C 9.211695 7.410128 7.553871 7.333989 7.902580 23 C 9.215231 7.603562 7.587620 7.528093 7.942602 24 C 8.348240 6.779898 6.569688 6.589203 6.879308 25 C 7.384079 5.594723 5.322145 5.229832 5.568208 26 C 3.218271 2.512409 1.526221 2.538092 3.003505 27 C 3.605713 3.567750 2.533144 3.629240 3.682294 28 C 4.237349 4.702534 3.806446 4.778947 4.684941 29 C 4.539583 5.064382 4.351023 5.133785 5.126104 30 C 4.232419 4.383418 3.849078 4.427616 4.658816 31 C 3.575464 3.107888 2.563005 3.125098 3.625050 32 H 3.131900 4.461682 5.200869 6.636370 7.615682 33 H 1.080477 2.854919 3.538898 4.812987 5.838167 34 H 4.374694 2.655292 1.924539 2.488111 3.075906 35 H 4.872788 2.750087 2.166481 1.092110 2.154502 36 H 8.144850 5.732989 5.869271 4.953823 5.683870 37 H 8.578935 6.487809 6.781016 6.303421 7.067065 38 H 10.039322 8.262409 8.510235 8.263367 8.882982 39 H 8.601902 7.243194 6.914442 7.064475 7.216396 40 H 6.851732 5.129325 4.619293 4.608410 4.789542 41 H 3.912750 3.807824 2.725384 3.871136 3.833129 42 H 5.363079 6.108966 5.433879 6.185438 6.093961 43 H 4.887231 5.066493 4.698363 5.102191 5.371846 44 H 2.733757 1.090369 2.190353 2.807918 4.226852 45 H 3.309047 1.090312 2.180513 2.761932 4.198694 46 H 6.023356 4.220516 2.781768 2.169507 1.092032 47 H 6.795319 4.715422 3.510911 2.171543 1.092346 48 H 5.800410 4.242389 2.824855 2.173985 1.092278 16 17 18 19 20 16 C 0.000000 17 C 2.431309 0.000000 18 C 2.226556 1.365993 0.000000 19 C 7.734901 6.613641 5.702190 0.000000 20 C 3.596575 2.537506 1.474678 4.227594 0.000000 21 C 4.716920 3.034772 2.503543 3.719590 1.400250 22 C 5.972909 4.411617 3.775458 2.453558 2.420878 23 C 6.316448 5.202697 4.266762 1.435436 2.792158 24 C 5.538501 4.939323 3.764796 2.453788 2.421006 25 C 4.155892 3.756617 2.486855 3.720105 1.399864 26 C 3.866637 6.243152 5.748594 10.259002 6.749652 27 C 4.882198 7.240930 6.555023 10.498559 7.364177 28 C 6.137875 8.534797 7.909063 11.834420 8.745700 29 C 6.585720 8.991416 8.551375 12.879929 9.539344 30 C 5.874178 8.214138 7.955365 12.694243 9.079976 31 C 4.527787 6.848327 6.598250 11.451493 7.747383 32 H 6.812144 8.021483 7.119116 8.896266 7.199024 33 H 5.697768 7.609167 7.193470 11.235090 8.049800 34 H 2.453091 4.195389 3.175605 7.072131 3.772423 35 H 2.120042 4.267318 4.329112 9.790062 5.699085 36 H 3.489715 1.079781 2.208775 6.611347 2.940048 37 H 4.822848 2.753563 2.729208 4.584761 2.161134 38 H 6.859509 5.077124 4.648613 2.675381 3.403675 39 H 6.179960 5.875661 4.633383 2.675742 3.403978 40 H 3.778689 4.022998 2.686509 4.593601 2.150937 41 H 4.904101 7.143507 6.283553 9.740639 6.905647 42 H 7.650910 10.059224 9.629217 13.898585 10.611243 43 H 6.517771 8.773206 8.654885 13.585985 9.854571 44 H 3.356324 5.095746 4.951268 9.788035 6.059508 45 H 2.579498 3.930972 3.509076 8.030051 4.423397 46 H 2.771822 4.805784 4.202413 8.590569 5.102897 47 H 2.697446 4.501023 4.416712 9.468492 5.611703 48 H 3.440361 5.716459 5.412500 10.249736 6.538512 21 22 23 24 25 21 C 0.000000 22 C 1.385601 0.000000 23 C 2.407636 1.399693 0.000000 24 C 2.789243 2.426715 1.399145 0.000000 25 C 2.414405 2.789168 2.407570 1.386117 0.000000 26 C 8.005919 9.042520 8.998230 7.904965 6.702766 27 C 8.678990 9.581293 9.337877 8.132110 7.056909 28 C 10.062194 10.964600 10.698401 9.472487 8.421697 29 C 10.818375 11.820468 11.681141 10.510690 9.378403 30 C 10.293818 11.396453 11.419716 10.343369 9.121462 31 C 8.937326 10.064395 10.147836 9.122123 7.867815 32 H 7.957260 8.390922 8.115210 7.366361 6.878037 33 H 9.046908 10.005295 10.067701 9.183000 8.135530 34 H 5.091793 5.978454 5.818431 4.709374 3.526989 35 H 6.793359 8.061458 8.385727 7.534710 6.162463 36 H 2.942628 4.261954 5.272353 5.281448 4.281263 37 H 1.084399 2.133411 3.385700 3.873408 3.401985 38 H 2.146852 1.083862 2.157583 3.408491 3.873005 39 H 3.873217 3.408598 2.157018 1.083981 2.147637 40 H 3.395695 3.872720 3.390754 2.142444 1.083569 41 H 8.239149 9.026524 8.651173 7.392664 6.419299 42 H 11.896377 12.887325 12.719991 11.529893 10.419531 43 H 11.021411 12.176217 12.282836 11.252826 9.998181 44 H 6.996790 8.149157 8.469559 7.717683 6.493513 45 H 5.341679 6.429147 6.724739 6.024402 4.851654 46 H 6.461638 7.448797 7.319179 6.159511 4.928022 47 H 6.817033 7.974610 8.117496 7.145008 5.828639 48 H 7.844130 8.946279 8.938129 7.824741 6.542654 26 27 28 29 30 26 C 0.000000 27 C 1.393743 0.000000 28 C 2.405794 1.385313 0.000000 29 C 2.825203 2.428901 1.384951 0.000000 30 C 2.443016 2.785969 2.380743 1.390397 0.000000 31 C 1.394881 2.378959 2.720505 2.394061 1.384307 32 H 5.559817 5.492801 6.270302 7.037733 7.091184 33 H 3.049737 3.543435 3.918238 3.899768 3.445943 34 H 3.196764 3.609106 4.993451 5.876956 5.634929 35 H 2.758441 4.040131 4.998673 5.055722 4.099500 36 H 7.296813 8.316129 9.604964 10.031221 9.209468 37 H 8.304550 9.118334 10.487160 11.128961 10.480073 38 H 10.013837 10.597424 11.981613 12.807350 12.337614 39 H 8.132068 8.174781 9.462105 10.593110 10.567410 40 H 5.898372 6.137720 7.480771 8.486373 8.320451 41 H 2.146024 1.081635 2.146005 3.402905 3.867498 42 H 3.908184 3.404871 2.147686 1.083163 2.162234 43 H 3.410120 3.868863 3.377280 2.162213 1.083386 44 H 2.752665 3.992897 4.928473 4.987732 4.059054 45 H 3.461350 4.469118 5.690053 6.121639 5.430981 46 H 3.332368 3.678370 4.770601 5.476046 5.248238 47 H 4.010165 4.742964 5.666677 5.989875 5.425463 48 H 2.668730 3.205840 3.956610 4.270841 3.875535 31 32 33 34 35 31 C 0.000000 32 H 6.399908 0.000000 33 H 2.983841 4.162720 0.000000 34 H 4.434779 5.025131 4.939707 0.000000 35 H 2.823870 7.125634 4.717987 3.490961 0.000000 36 H 7.846004 8.835604 8.538029 5.235617 5.212403 37 H 9.101418 8.414984 9.218504 5.622245 6.806224 38 H 10.990917 9.137397 10.837019 6.999169 8.928224 39 H 9.422633 7.414287 9.463233 4.996029 8.072225 40 H 7.124821 6.525104 7.563354 2.752486 5.623887 41 H 3.367013 5.154683 4.126400 3.169486 4.522609 42 H 3.386796 7.796175 4.661778 6.930368 6.063010 43 H 2.135598 7.883752 3.961803 6.556504 4.572200 44 H 2.821679 5.161030 2.696287 3.633670 2.562662 45 H 4.113850 4.605345 3.796731 2.539840 3.070338 46 H 4.258919 7.389733 6.180082 2.647918 3.061396 47 H 4.432663 8.586438 6.758194 3.889123 2.512502 48 H 3.076721 7.833304 5.640702 3.742933 2.474026 36 37 38 39 40 36 H 0.000000 37 H 2.336629 0.000000 38 H 4.726889 2.457401 0.000000 39 H 6.291802 4.957348 4.303475 0.000000 40 H 4.747438 4.298101 4.956564 2.472119 0.000000 41 H 8.219246 8.790001 10.064967 7.332850 5.455410 42 H 11.095146 12.212032 13.878714 11.571544 9.507796 43 H 9.719492 11.123968 13.085611 11.529261 9.238691 44 H 5.985868 7.000112 8.945339 8.242423 6.076007 45 H 4.836516 5.447316 7.241145 6.598992 4.561393 46 H 5.816631 6.899110 8.475739 6.380773 4.040671 47 H 5.392978 7.007434 8.908435 7.556021 5.157817 48 H 6.714271 8.125817 9.936779 8.085790 5.700229 41 42 43 44 45 41 H 0.000000 42 H 4.287895 0.000000 43 H 4.950476 2.518510 0.000000 44 H 4.475685 5.984692 4.538847 0.000000 45 H 4.538452 7.176810 6.087539 1.771940 0.000000 46 H 3.517982 6.435912 6.082668 4.762068 4.411324 47 H 4.911839 6.909317 6.005886 4.906903 4.853066 48 H 3.563863 5.172067 4.573724 4.424127 4.756274 46 47 48 46 H 0.000000 47 H 1.775963 0.000000 48 H 1.774635 1.771163 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2319117 0.0729728 0.0655467 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.4756042260 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4331478473 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-13308.chk" B after Tr= 0.000037 0.000007 -0.000018 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 3654. Iteration 1 A*A^-1 deviation from orthogonality is 2.41D-15 for 3667 3666. Iteration 1 A^-1*A deviation from unit magnitude is 7.99D-15 for 3654. Iteration 1 A^-1*A deviation from orthogonality is 2.70D-15 for 3667 3666. Error on total polarization charges = 0.01037 SCF Done: E(RwB97XD) = -1794.99735037 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 0.000001111 0.000002271 0.000003187 2 9 0.000001663 0.000000825 0.000000293 3 9 0.000000895 -0.000001541 -0.000002469 4 8 0.000001630 -0.000007233 0.000008080 5 7 0.000011745 0.000007027 -0.000003489 6 7 0.000003428 -0.000003853 0.000010478 7 7 0.000001415 0.000001042 -0.000000457 8 7 0.000002446 0.000001904 0.000005205 9 7 0.000000397 -0.000005441 -0.000002824 10 6 -0.000004339 -0.000006487 -0.000005066 11 6 -0.000000018 -0.000000342 -0.000001056 12 6 -0.000003540 -0.000007025 0.000000945 13 6 -0.000004157 0.000007635 -0.000006730 14 6 -0.000001266 0.000000920 0.000000243 15 6 0.000000614 0.000005361 0.000002934 16 6 0.000000620 -0.000004230 -0.000003494 17 6 -0.000000389 0.000001894 0.000000562 18 6 -0.000000584 -0.000000705 0.000000147 19 6 -0.000000684 0.000001702 0.000002369 20 6 -0.000000750 -0.000001898 -0.000001254 21 6 0.000000803 -0.000000964 -0.000003012 22 6 0.000003399 -0.000003862 -0.000001261 23 6 -0.000002319 -0.000002674 -0.000004048 24 6 0.000000361 -0.000001843 0.000002157 25 6 -0.000004578 0.000001917 -0.000000566 26 6 -0.000002558 0.000001145 0.000002014 27 6 0.000003136 -0.000000446 -0.000005149 28 6 -0.000007234 0.000001572 0.000005315 29 6 0.000000941 0.000000767 -0.000001012 30 6 0.000001759 0.000000876 -0.000001112 31 6 -0.000003401 0.000000883 0.000003777 32 1 0.000001122 -0.000001916 -0.000001687 33 1 0.000001880 0.000001070 0.000000255 34 1 -0.000000456 0.000001366 -0.000003357 35 1 -0.000001163 0.000003815 -0.000000352 36 1 0.000000668 0.000002725 -0.000000150 37 1 0.000002311 0.000000189 0.000000863 38 1 0.000001474 -0.000000431 -0.000000547 39 1 -0.000000942 -0.000002029 -0.000001873 40 1 -0.000001060 -0.000001067 -0.000001028 41 1 -0.000001151 -0.000000257 -0.000002263 42 1 -0.000002053 0.000001058 0.000001435 43 1 0.000000369 0.000002025 0.000000659 44 1 0.000003579 0.000002266 -0.000001193 45 1 0.000002068 -0.000000546 0.000002507 46 1 -0.000002010 -0.000000309 -0.000000369 47 1 -0.000003015 0.000001536 0.000001420 48 1 -0.000002167 0.000001308 0.000000971 ------------------------------------------------------------------- Cartesian Forces: Max 0.000011745 RMS 0.000003046 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000007848 RMS 0.000001640 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 43 42 45 44 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 DE= 1.88D-09 DEPred=-3.06D-11 R=-6.14D+01 Trust test=-6.14D+01 RLast= 3.92D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 ITU= -1 -1 0 -1 0 -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 ITU= -1 -1 0 -1 -1 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 0 0 -1 0 ITU= -1 -1 0 0 -1 -1 -1 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 ITU= 0 -1 0 1 -1 0 0 0 0 0 -1 0 0 -1 -1 0 -1 -1 0 -1 Eigenvalues --- 0.00062 0.00223 0.00303 0.00369 0.00437 Eigenvalues --- 0.00569 0.00802 0.00833 0.01121 0.01131 Eigenvalues --- 0.01448 0.01600 0.01844 0.01886 0.02022 Eigenvalues --- 0.02036 0.02092 0.02144 0.02154 0.02176 Eigenvalues --- 0.02202 0.02227 0.02241 0.02272 0.02316 Eigenvalues --- 0.02385 0.02487 0.02543 0.02612 0.02792 Eigenvalues --- 0.02864 0.03071 0.03679 0.04161 0.04663 Eigenvalues --- 0.04725 0.04958 0.05098 0.05439 0.05488 Eigenvalues --- 0.05683 0.05745 0.06379 0.06675 0.07241 Eigenvalues --- 0.07495 0.07961 0.08818 0.09227 0.10871 Eigenvalues --- 0.11898 0.13556 0.13880 0.14530 0.14804 Eigenvalues --- 0.15096 0.15295 0.15568 0.15712 0.15749 Eigenvalues --- 0.15974 0.15978 0.16070 0.16359 0.16561 Eigenvalues --- 0.17925 0.19385 0.19438 0.20460 0.20699 Eigenvalues --- 0.21671 0.21855 0.22146 0.22415 0.22525 Eigenvalues --- 0.22745 0.23088 0.23474 0.24194 0.24345 Eigenvalues --- 0.24482 0.25117 0.25755 0.26872 0.28267 Eigenvalues --- 0.29323 0.29545 0.30488 0.30761 0.31227 Eigenvalues --- 0.32354 0.32928 0.33662 0.33900 0.34520 Eigenvalues --- 0.34533 0.34651 0.34833 0.35147 0.35357 Eigenvalues --- 0.35519 0.35559 0.35595 0.35619 0.35722 Eigenvalues --- 0.35945 0.36147 0.36254 0.36429 0.37584 Eigenvalues --- 0.37889 0.39655 0.39975 0.40855 0.41467 Eigenvalues --- 0.42018 0.42700 0.42980 0.44028 0.44680 Eigenvalues --- 0.45627 0.46439 0.46499 0.47315 0.47908 Eigenvalues --- 0.48424 0.49200 0.49650 0.50326 0.51305 Eigenvalues --- 0.52157 0.52306 0.53816 0.55348 0.58845 Eigenvalues --- 0.61661 0.64306 1.28011 En-DIIS/RFO-DIIS IScMMF= 0 using points: 131 130 129 128 127 RFO step: Lambda=-1.35788158D-09. DidBck=T Rises=F RFO-DIIS coefs: 0.00949 0.48174 0.28168 0.20211 0.02498 Iteration 1 RMS(Cart)= 0.00008318 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27539 0.00000 0.00000 0.00000 0.00000 3.27539 R2 3.24658 0.00000 -0.00001 0.00000 -0.00001 3.24657 R3 2.55986 0.00000 -0.00001 0.00000 -0.00001 2.55986 R4 2.54145 0.00000 0.00001 0.00000 0.00001 2.54146 R5 2.65404 0.00001 0.00002 0.00000 0.00002 2.65406 R6 1.84111 0.00000 -0.00001 0.00000 -0.00001 1.84110 R7 2.55558 0.00000 0.00001 0.00000 0.00001 2.55558 R8 2.54013 0.00000 -0.00001 0.00000 -0.00001 2.54013 R9 2.73566 0.00000 0.00002 0.00000 0.00002 2.73568 R10 2.49454 0.00000 0.00000 0.00000 0.00000 2.49454 R11 2.56897 0.00000 0.00000 0.00000 0.00000 2.56897 R12 2.49730 0.00000 0.00000 0.00000 0.00000 2.49730 R13 2.46222 0.00000 0.00000 0.00000 0.00000 2.46222 R14 2.60716 0.00000 0.00000 0.00000 0.00000 2.60716 R15 2.19181 0.00000 0.00000 0.00000 0.00000 2.19181 R16 2.04249 0.00000 0.00000 0.00000 0.00000 2.04249 R17 2.04180 0.00000 0.00000 0.00000 0.00000 2.04181 R18 2.93580 0.00000 -0.00001 0.00000 -0.00001 2.93579 R19 2.06050 0.00000 0.00000 0.00000 0.00000 2.06050 R20 2.06039 0.00000 0.00000 0.00000 0.00000 2.06040 R21 2.95522 0.00000 0.00000 0.00000 0.00000 2.95522 R22 2.88414 0.00000 -0.00001 0.00000 -0.00001 2.88413 R23 2.90172 0.00000 -0.00001 0.00000 -0.00001 2.90171 R24 2.84683 0.00000 0.00000 0.00000 0.00000 2.84683 R25 2.06379 0.00000 0.00001 0.00000 0.00000 2.06379 R26 2.06364 0.00000 0.00000 0.00000 0.00000 2.06364 R27 2.06424 0.00000 0.00000 0.00000 0.00000 2.06424 R28 2.06411 0.00000 0.00000 0.00000 0.00000 2.06410 R29 2.58135 0.00000 0.00000 0.00000 0.00000 2.58135 R30 2.04049 0.00000 0.00000 0.00000 0.00000 2.04049 R31 2.78674 0.00000 0.00000 0.00000 0.00000 2.78674 R32 2.71258 0.00000 0.00000 0.00000 0.00000 2.71258 R33 2.64609 0.00000 0.00000 0.00000 0.00000 2.64609 R34 2.64536 0.00000 -0.00001 0.00000 -0.00001 2.64535 R35 2.61841 0.00000 0.00000 0.00000 0.00000 2.61841 R36 2.04922 0.00000 0.00000 0.00000 0.00000 2.04922 R37 2.64504 0.00000 -0.00001 0.00000 -0.00001 2.64503 R38 2.04820 0.00000 0.00000 0.00000 0.00000 2.04820 R39 2.64400 0.00000 0.00000 0.00000 -0.00001 2.64400 R40 2.61938 0.00000 0.00001 0.00000 0.00001 2.61939 R41 2.04843 0.00000 0.00000 0.00000 0.00000 2.04843 R42 2.04765 0.00000 0.00000 0.00000 0.00000 2.04765 R43 2.63379 0.00000 0.00001 0.00000 0.00001 2.63380 R44 2.63594 0.00000 0.00000 0.00000 0.00000 2.63595 R45 2.61786 0.00000 -0.00001 0.00000 -0.00001 2.61785 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61718 0.00000 0.00000 0.00000 0.00000 2.61717 R48 2.62747 0.00000 0.00000 0.00000 0.00000 2.62747 R49 2.04688 0.00000 0.00000 0.00000 0.00000 2.04688 R50 2.61596 0.00000 0.00001 0.00000 0.00000 2.61597 R51 2.04730 0.00000 0.00000 0.00000 0.00000 2.04730 A1 1.56332 0.00000 0.00000 0.00000 0.00000 1.56332 A2 1.86064 0.00000 0.00000 0.00000 0.00000 1.86063 A3 1.91278 0.00001 0.00002 0.00000 0.00002 1.91280 A4 2.11299 0.00000 -0.00001 0.00000 -0.00001 2.11298 A5 2.25554 0.00000 -0.00001 0.00000 -0.00001 2.25553 A6 1.78840 -0.00001 -0.00002 0.00000 -0.00002 1.78838 A7 1.78572 0.00000 0.00000 0.00000 -0.00001 1.78572 A8 1.95766 0.00000 0.00000 0.00000 0.00000 1.95767 A9 2.00892 0.00001 0.00002 0.00000 0.00002 2.00893 A10 2.12277 0.00000 0.00000 0.00000 0.00000 2.12277 A11 2.15148 0.00000 -0.00001 0.00000 -0.00001 2.15146 A12 1.92894 0.00000 -0.00001 0.00000 -0.00001 1.92894 A13 2.14436 0.00000 0.00001 0.00000 0.00001 2.14437 A14 2.20985 0.00000 0.00000 0.00000 0.00000 2.20985 A15 1.95448 0.00001 0.00001 0.00000 0.00001 1.95449 A16 1.90067 0.00000 -0.00002 0.00000 -0.00002 1.90065 A17 1.86029 0.00000 -0.00001 0.00000 -0.00001 1.86028 A18 1.93134 0.00000 -0.00001 0.00000 -0.00001 1.93133 A19 1.91787 0.00000 0.00001 0.00000 0.00001 1.91788 A20 1.89707 0.00000 0.00002 0.00000 0.00002 1.89709 A21 1.91354 0.00000 -0.00001 0.00000 0.00000 1.91354 A22 1.92947 0.00000 -0.00002 0.00000 -0.00002 1.92945 A23 1.86962 0.00000 0.00002 0.00000 0.00002 1.86964 A24 1.91503 0.00000 -0.00002 0.00000 -0.00002 1.91501 A25 1.90808 0.00000 0.00001 0.00000 0.00001 1.90809 A26 1.92753 0.00000 0.00001 0.00000 0.00001 1.92754 A27 1.94412 0.00000 0.00000 0.00000 0.00000 1.94412 A28 1.92663 0.00000 0.00000 0.00000 0.00000 1.92663 A29 1.88490 0.00000 0.00000 0.00000 0.00000 1.88490 A30 1.91484 0.00000 -0.00001 0.00000 -0.00001 1.91483 A31 1.90222 0.00000 0.00000 0.00000 0.00000 1.90223 A32 1.88994 0.00000 0.00001 0.00000 0.00000 1.88994 A33 1.92284 0.00000 0.00001 0.00000 0.00001 1.92285 A34 1.92532 0.00000 -0.00001 0.00000 -0.00001 1.92531 A35 1.92877 0.00000 0.00000 0.00000 0.00001 1.92877 A36 1.89867 0.00000 -0.00001 0.00000 -0.00001 1.89867 A37 1.89667 0.00000 0.00000 0.00000 0.00000 1.89667 A38 1.89083 0.00000 0.00000 0.00000 0.00000 1.89083 A39 1.98478 0.00000 0.00000 0.00000 0.00000 1.98477 A40 2.14640 0.00000 -0.00002 0.00000 -0.00002 2.14639 A41 2.15191 0.00000 0.00002 0.00000 0.00002 2.15193 A42 1.92595 0.00000 0.00000 0.00000 0.00000 1.92595 A43 2.10974 0.00000 -0.00001 0.00000 -0.00001 2.10973 A44 2.24728 0.00000 0.00001 0.00000 0.00001 2.24729 A45 1.99295 0.00000 0.00000 0.00000 0.00000 1.99295 A46 2.08176 0.00000 -0.00001 0.00000 -0.00001 2.08175 A47 2.20843 0.00000 0.00001 0.00000 0.00001 2.20844 A48 2.11335 0.00000 0.00001 0.00000 0.00001 2.11336 A49 2.09043 0.00000 0.00000 0.00000 0.00000 2.09043 A50 2.07940 0.00000 -0.00001 0.00000 -0.00001 2.07939 A51 2.10630 0.00000 0.00000 0.00000 0.00000 2.10631 A52 2.10028 0.00000 0.00001 0.00000 0.00001 2.10029 A53 2.07646 0.00000 -0.00001 0.00000 -0.00001 2.07645 A54 2.08794 0.00000 0.00000 0.00000 0.00000 2.08794 A55 2.09922 0.00000 0.00000 0.00000 0.00000 2.09921 A56 2.09599 0.00000 0.00000 0.00000 0.00000 2.09599 A57 2.09186 0.00000 -0.00001 0.00000 -0.00001 2.09185 A58 2.09285 0.00000 0.00001 0.00000 0.00001 2.09286 A59 2.09848 0.00000 0.00000 0.00000 0.00000 2.09847 A60 2.08788 0.00000 0.00000 0.00000 0.00000 2.08788 A61 2.09571 0.00000 0.00000 0.00000 0.00000 2.09572 A62 2.09958 0.00000 0.00000 0.00000 0.00000 2.09958 A63 2.10633 0.00000 0.00001 0.00000 0.00001 2.10633 A64 2.08526 0.00000 0.00000 0.00000 0.00000 2.08526 A65 2.09158 0.00000 -0.00001 0.00000 -0.00001 2.09157 A66 2.09923 0.00001 0.00001 0.00000 0.00001 2.09924 A67 2.13977 0.00000 -0.00001 0.00000 -0.00001 2.13976 A68 2.04377 0.00000 0.00000 0.00000 0.00000 2.04377 A69 2.09304 0.00000 0.00000 0.00000 0.00000 2.09303 A70 2.08883 0.00000 0.00001 0.00000 0.00001 2.08884 A71 2.10131 0.00000 -0.00001 0.00000 -0.00001 2.10130 A72 2.06891 0.00000 -0.00001 0.00000 -0.00001 2.06891 A73 2.07604 0.00000 0.00000 0.00000 0.00000 2.07603 A74 2.13823 0.00000 0.00001 0.00000 0.00001 2.13824 A75 2.06202 0.00000 -0.00001 0.00000 -0.00001 2.06201 A76 2.10253 0.00000 0.00001 0.00000 0.00001 2.10255 A77 2.11864 0.00000 -0.00001 0.00000 -0.00001 2.11863 A78 2.08163 0.00000 0.00000 0.00000 0.00001 2.08163 A79 2.11829 0.00000 -0.00001 0.00000 -0.00001 2.11828 A80 2.08327 0.00000 0.00000 0.00000 0.00000 2.08327 A81 2.08377 0.00000 0.00000 0.00000 0.00000 2.08377 A82 2.05169 0.00000 0.00000 0.00000 0.00000 2.05169 A83 2.14768 0.00000 0.00000 0.00000 0.00000 2.14768 A84 3.14147 0.00000 0.00003 0.00000 0.00003 3.14150 A85 3.14184 0.00000 0.00005 0.00000 0.00005 3.14189 D1 0.00027 0.00000 -0.00002 0.00000 -0.00002 0.00025 D2 3.12757 0.00000 0.00005 0.00000 0.00005 3.12762 D3 0.00807 0.00000 0.00000 0.00000 0.00000 0.00807 D4 -3.11308 0.00000 -0.00001 0.00000 -0.00001 -3.11309 D5 1.26437 0.00000 -0.00002 0.00000 -0.00002 1.26435 D6 -0.84911 0.00000 0.00001 0.00000 0.00001 -0.84909 D7 -2.95012 0.00000 0.00000 0.00000 0.00000 -2.95012 D8 0.00511 0.00000 -0.00002 0.00000 -0.00003 0.00508 D9 3.08666 0.00000 0.00001 0.00000 0.00001 3.08666 D10 -0.00610 0.00000 0.00001 0.00000 0.00001 -0.00609 D11 -3.14018 0.00000 0.00002 0.00000 0.00003 -3.14016 D12 -3.08129 0.00000 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D105 -0.02213 0.00000 -0.00002 0.00000 -0.00002 -0.02214 D106 3.10874 0.00000 -0.00002 0.00000 -0.00002 3.10872 D107 -3.13278 0.00000 -0.00002 0.00000 -0.00001 -3.13279 D108 -0.00191 0.00000 -0.00002 0.00000 -0.00002 -0.00193 D109 3.13917 0.00000 0.00000 0.00000 0.00000 3.13917 D110 -0.00043 0.00000 0.00000 0.00000 0.00000 -0.00043 D111 0.00235 0.00000 0.00000 0.00000 0.00000 0.00235 D112 -3.13725 0.00000 0.00000 0.00000 0.00000 -3.13725 D113 -3.14041 0.00000 -0.00001 0.00000 -0.00001 -3.14042 D114 0.00063 0.00000 -0.00001 0.00000 -0.00001 0.00062 D115 -0.00082 0.00000 -0.00001 0.00000 -0.00001 -0.00083 D116 3.14023 0.00000 -0.00001 0.00000 -0.00001 3.14022 D117 0.00068 0.00000 0.00001 0.00000 0.00001 0.00069 D118 3.14116 0.00000 0.00001 0.00000 0.00000 3.14116 D119 -3.14036 0.00000 0.00000 0.00000 0.00000 -3.14035 D120 0.00012 0.00000 0.00000 0.00000 0.00000 0.00012 D121 3.13176 0.00000 0.00001 0.00000 0.00000 3.13176 D122 0.00070 0.00000 0.00001 0.00000 0.00001 0.00071 D123 -0.00874 0.00000 0.00001 0.00000 0.00000 -0.00873 D124 -3.13979 0.00000 0.00001 0.00000 0.00001 -3.13978 Item Value Threshold Converged? Maximum Force 0.000008 0.000002 NO RMS Force 0.000002 0.000001 NO Maximum Displacement 0.000426 0.000006 NO RMS Displacement 0.000083 0.000004 NO Predicted change in Energy=-1.917341D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992909 7.927676 6.677238 2 9 0 -2.007015 10.812355 2.835665 3 9 0 2.412022 9.469444 -0.000119 4 8 0 1.072980 8.393424 4.471204 5 7 0 1.117259 11.169687 5.084440 6 7 0 2.151772 10.906534 5.914741 7 7 0 2.699667 12.550834 4.462369 8 7 0 -0.511388 7.358187 6.486224 9 7 0 3.789814 4.281925 11.978596 10 6 0 3.071523 11.759304 5.503175 11 6 0 1.464078 12.145301 4.227289 12 6 0 -0.104883 10.396135 5.145314 13 6 0 -0.064486 9.169020 4.193429 14 6 0 -1.365203 8.319448 4.372159 15 6 0 -1.373776 7.104246 3.433531 16 6 0 -1.499389 7.859306 5.800356 17 6 0 -2.209269 7.235644 8.040530 18 6 0 -0.890950 7.007097 7.765324 19 6 0 2.997864 4.744270 11.268438 20 6 0 0.109684 6.428976 8.681391 21 6 0 -0.108399 6.398447 10.064216 22 6 0 0.832824 5.843610 10.916358 23 6 0 2.017520 5.316187 10.389622 24 6 0 2.251292 5.348944 9.010536 25 6 0 1.300607 5.902607 8.167338 26 6 0 0.062454 9.652386 2.751353 27 6 0 1.187974 9.325456 1.997128 28 6 0 1.313249 9.799683 0.701561 29 6 0 0.352934 10.600278 0.105805 30 6 0 -0.775602 10.932593 0.846867 31 6 0 -0.899267 10.457756 2.141297 32 1 0 4.042601 11.816627 5.974268 33 1 0 0.794610 12.524704 3.468806 34 1 0 0.904673 7.946514 5.320405 35 1 0 -2.219801 8.957044 4.135847 36 1 0 -2.757786 7.022019 8.945746 37 1 0 -1.011581 6.825558 10.485830 38 1 0 0.658234 5.825448 11.985911 39 1 0 3.170015 4.940459 8.605438 40 1 0 1.475430 5.924281 7.098185 41 1 0 1.961283 8.705430 2.430134 42 1 0 0.485436 10.953817 -0.909424 43 1 0 -1.558926 11.555874 0.432561 44 1 0 -0.946209 11.045166 4.900708 45 1 0 -0.210281 10.061431 6.177617 46 1 0 -0.494602 6.482327 3.614651 47 1 0 -2.270383 6.502890 3.599940 48 1 0 -1.365059 7.426657 2.389958 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.904187 0.000000 3 F 8.727968 5.419683 0.000000 4 O 4.649190 4.244123 4.789946 0.000000 5 N 5.471848 3.865975 5.515431 2.843528 0.000000 6 N 5.993559 5.175431 6.092497 3.092460 1.352357 7 N 7.660591 5.274592 5.430607 4.464330 2.190560 8 N 2.553184 5.243544 7.421346 2.764461 4.375502 9 N 9.348861 12.642900 13.126244 8.980342 10.105108 10 C 7.268915 5.814109 5.997053 4.048244 2.083779 11 C 6.607219 3.970119 5.092129 3.780083 1.344177 12 C 4.096435 3.020898 5.802504 2.419222 1.447659 13 C 4.035580 2.884006 4.879466 1.404471 2.488592 14 C 2.848912 2.997887 5.891242 2.441315 3.846274 15 C 3.717697 3.809004 5.631729 2.953872 5.045648 16 C 1.733262 4.215160 7.178941 2.944319 4.279954 17 C 1.718012 6.318575 9.539299 4.985349 5.939777 18 C 2.539612 6.326700 8.790613 4.078009 5.342958 19 C 8.191614 11.531787 12.233186 7.951345 9.113972 20 C 3.986078 7.607033 9.482290 4.744752 6.035529 21 C 4.704312 8.679820 10.820092 6.054534 7.004651 22 C 6.078626 9.902055 11.610771 6.935361 7.903117 23 C 6.760626 10.171873 11.196066 6.737152 7.951031 24 C 6.292518 9.279606 9.909403 5.591317 7.112055 25 C 4.975498 7.966977 8.981365 4.462890 6.105735 26 C 5.265210 2.373886 3.622780 2.358821 2.976258 27 C 6.429385 3.622425 2.346918 2.646310 3.596899 28 C 7.599745 4.074807 1.344885 4.030570 4.596188 29 C 7.843545 3.614757 2.351563 4.944226 5.069045 30 C 6.923815 2.342254 3.608204 4.795879 4.647167 31 C 5.599947 1.354618 4.065349 3.685063 3.638037 32 H 8.069480 6.888922 6.622791 4.774533 3.125373 33 H 6.765501 3.343966 4.897354 4.260253 2.133177 34 H 4.127044 4.781726 5.735799 0.974269 3.238783 35 H 2.848853 2.275507 6.230775 3.357460 4.114801 36 H 2.453900 7.229343 10.618159 6.047897 6.865043 37 H 4.432346 8.683919 11.343117 6.555862 7.251098 38 H 6.777331 10.756384 12.649877 7.952191 8.740818 39 H 7.114988 9.724766 9.754069 5.780347 7.444093 40 H 4.914960 7.361370 7.989449 3.627625 5.630075 41 H 6.571668 4.511206 2.587085 2.247754 3.718908 42 H 8.877717 4.500890 2.596524 5.987652 6.030937 43 H 7.363160 2.555096 4.506532 5.765298 5.380621 44 H 4.130833 2.333219 6.146440 3.360555 2.075371 45 H 3.541970 3.867917 6.737310 2.709401 2.045881 46 H 4.208327 4.652242 5.517055 2.615968 5.170079 47 H 3.467250 4.384628 6.609522 3.938439 5.954733 48 H 4.613208 3.474726 4.914447 3.348173 5.237596 6 7 8 9 10 6 N 0.000000 7 N 2.261260 0.000000 8 N 4.473229 6.431986 0.000000 9 N 9.129017 11.227509 7.624295 0.000000 10 C 1.320054 1.359440 5.759641 9.917570 0.000000 11 C 2.203398 1.321514 5.649930 11.283815 2.088243 12 C 2.438240 3.602032 3.345506 9.962227 3.475031 13 C 3.300556 4.376018 2.955630 9.967354 4.273120 14 C 4.630517 5.868214 2.474326 10.036616 5.726809 15 C 5.748329 6.878718 3.182316 10.375273 6.761189 16 C 4.757064 6.436825 1.302951 8.885042 6.015940 17 C 6.083839 8.071687 2.305143 7.760271 7.401920 18 C 5.280949 7.384786 1.379648 6.862053 6.588018 19 C 8.206792 10.361175 6.482051 1.159858 9.080439 20 C 5.645618 7.873075 2.463316 5.387461 6.876477 21 C 6.530648 8.781674 3.726329 4.831209 7.723586 22 C 7.238024 9.493468 4.871030 3.508703 8.325247 23 C 7.162022 9.377515 5.079533 2.595296 8.154878 24 C 6.362441 8.529601 4.247542 3.509267 7.353032 25 C 5.553193 7.738416 2.868481 4.832023 6.673440 26 C 3.993140 4.275917 4.420623 11.308275 4.589785 27 C 4.333175 4.331938 5.187481 11.482006 4.665162 28 C 5.394950 4.861549 6.538542 12.796505 5.476051 29 C 6.088789 5.318972 7.208880 13.881530 6.153509 30 C 5.852653 5.269539 6.681956 13.747356 6.096312 31 C 4.873307 4.766621 5.351277 12.526005 5.363154 32 H 2.099296 2.151366 6.393637 9.637820 1.080837 33 H 3.231557 2.148741 6.123996 12.220113 3.147828 34 H 3.266529 5.015774 1.926264 8.129253 4.389306 35 H 5.106430 6.101074 3.316517 10.930732 6.141690 36 H 6.955589 8.969518 3.347919 7.718637 8.262808 37 H 6.896087 9.101331 4.065800 5.634874 8.114211 38 H 8.056500 10.295725 5.827852 3.491319 9.113752 39 H 6.623497 8.677791 4.887659 3.492279 7.492021 40 H 5.165348 7.235847 2.525476 5.645540 6.256121 41 H 4.125971 4.411612 4.937716 10.681014 4.472400 42 H 7.024823 6.025731 8.283588 14.884022 6.961184 43 H 6.651709 5.946840 7.440749 14.657089 6.869758 44 H 3.262663 3.968827 4.036922 10.875101 4.124940 45 H 2.522419 4.196070 2.737413 9.113440 3.756045 46 H 5.645115 6.910047 3.002223 9.651609 6.643060 47 H 6.656263 7.875456 3.486579 10.576414 7.732279 48 H 6.074681 6.861055 4.184835 11.331550 6.938819 11 12 13 14 15 11 C 0.000000 12 C 2.522695 0.000000 13 C 3.346028 1.553554 0.000000 14 C 4.760564 2.549276 1.563836 0.000000 15 C 5.839152 3.921330 2.560269 1.535517 0.000000 16 C 5.443016 2.968035 2.521213 1.506480 2.487520 17 C 7.220735 4.774874 4.810221 3.917145 4.683990 18 C 6.668207 4.355219 4.256218 3.668889 4.359701 19 C 10.329837 8.891752 8.888878 8.909372 9.277203 20 C 7.372230 5.318669 5.261177 4.931395 5.495151 21 C 8.340787 6.338542 6.491853 6.137533 6.787144 22 C 9.211592 7.410109 7.553892 7.334005 7.902594 23 C 9.215066 7.603501 7.587614 7.528097 7.942622 24 C 8.348031 6.779797 6.569653 6.589194 6.879331 25 C 7.383896 5.594624 5.322113 5.229822 5.568230 26 C 3.218316 2.512412 1.526217 2.538098 3.003521 27 C 3.605742 3.567759 2.533153 3.629261 3.682334 28 C 4.237384 4.702531 3.806445 4.778963 4.684991 29 C 4.539644 5.064377 4.351023 5.133805 5.126160 30 C 4.232503 4.383412 3.849071 4.427623 4.658850 31 C 3.575552 3.107887 2.562995 3.125093 3.625059 32 H 3.131892 4.461679 5.200901 6.636367 7.615709 33 H 1.080477 2.854920 3.538889 4.813005 5.838194 34 H 4.374660 2.655279 1.924543 2.488089 3.075880 35 H 4.872813 2.750070 2.166479 1.092112 2.154499 36 H 8.144691 5.732874 5.869242 4.953817 5.683904 37 H 8.578921 6.487852 6.781085 6.303469 7.067091 38 H 10.039230 8.262402 8.510263 8.263386 8.882995 39 H 8.601636 7.243053 6.914373 7.064447 7.216414 40 H 6.851515 5.129188 4.619230 4.608387 4.789570 41 H 3.912759 3.807851 2.725411 3.871170 3.833173 42 H 5.363133 6.108956 5.433877 6.185458 6.094024 43 H 4.887325 5.066486 4.698356 5.102198 5.371880 44 H 2.733729 1.090368 2.190343 2.807928 4.226851 45 H 3.309044 1.090314 2.180518 2.761889 4.198652 46 H 6.023373 4.220510 2.781781 2.169511 1.092033 47 H 6.795334 4.715393 3.510906 2.171532 1.092349 48 H 5.800466 4.242386 2.824859 2.173982 1.092277 16 17 18 19 20 16 C 0.000000 17 C 2.431309 0.000000 18 C 2.226558 1.365993 0.000000 19 C 7.734899 6.613665 5.702198 0.000000 20 C 3.596572 2.537510 1.474677 4.227603 0.000000 21 C 4.716934 3.034774 2.503547 3.719586 1.400249 22 C 5.972916 4.411629 3.775462 2.453550 2.420880 23 C 6.316444 5.202719 4.266768 1.435438 2.792165 24 C 5.538483 4.939348 3.764799 2.453797 2.421010 25 C 4.155870 3.756633 2.486852 3.720114 1.399861 26 C 3.866640 6.243137 5.748603 10.258994 6.749664 27 C 4.882218 7.240945 6.555059 10.498578 7.364216 28 C 6.137891 8.534805 7.909094 11.834441 8.745737 29 C 6.585737 8.991413 8.551399 12.879939 9.539371 30 C 5.874182 8.214111 7.955368 12.694232 9.079982 31 C 4.527781 6.848289 6.598242 11.451474 7.747379 32 H 6.812069 8.021267 7.118945 8.895950 7.198828 33 H 5.697762 7.609080 7.193411 11.234933 8.049724 34 H 2.453054 4.195361 3.175593 7.072122 3.772420 35 H 2.120049 4.267303 4.329115 9.790063 5.699087 36 H 3.489712 1.079779 2.208777 6.611395 2.940063 37 H 4.822889 2.753564 2.729223 4.584745 2.161136 38 H 6.859520 5.077130 4.648615 2.675366 3.403675 39 H 6.179927 5.875686 4.633381 2.675760 3.403979 40 H 3.778655 4.023020 2.686507 4.593609 2.150935 41 H 4.904139 7.143552 6.283616 9.740683 6.905714 42 H 7.650927 10.059221 9.629242 13.898600 10.611273 43 H 6.517774 8.773171 8.654882 13.585967 9.854570 44 H 3.356348 5.095710 4.951270 9.788002 6.059512 45 H 2.579434 3.930836 3.509000 8.029997 4.423346 46 H 2.771818 4.805828 4.202447 8.590612 5.102927 47 H 2.697429 4.501056 4.416727 9.468528 5.611714 48 H 3.440356 5.716480 5.412520 10.249766 6.538530 21 22 23 24 25 21 C 0.000000 22 C 1.385601 0.000000 23 C 2.407635 1.399689 0.000000 24 C 2.789237 2.426706 1.399143 0.000000 25 C 2.414395 2.789160 2.407572 1.386121 0.000000 26 C 8.005952 9.042541 8.998225 7.904936 6.702742 27 C 8.679048 9.581338 9.337898 8.132109 7.056916 28 C 10.062246 10.964642 10.698423 9.472490 8.421709 29 C 10.818417 11.820500 11.681154 10.510685 9.378406 30 C 10.293841 11.396465 11.419708 10.343342 9.121441 31 C 8.937343 10.064401 10.147820 9.122085 7.867782 32 H 7.957081 8.390699 8.114926 7.366046 6.877769 33 H 9.046871 10.005223 10.067567 9.182822 8.135379 34 H 5.091814 5.978465 5.818420 4.709333 3.526945 35 H 6.793378 8.061470 8.385727 7.534697 6.162448 36 H 2.942630 4.261976 5.272399 5.281501 4.281304 37 H 1.084398 2.133402 3.385691 3.873399 3.401978 38 H 2.146850 1.083862 2.157578 3.408482 3.872996 39 H 3.873211 3.408591 2.157019 1.083981 2.147638 40 H 3.395687 3.872711 3.390752 2.142444 1.083568 41 H 8.239234 9.026596 8.651219 7.392686 6.419332 42 H 11.896420 12.887358 12.720008 11.529895 10.419541 43 H 11.021427 12.176224 12.282822 11.252796 9.998156 44 H 6.996837 8.149182 8.469537 7.717619 6.493455 45 H 5.341674 6.429132 6.724687 6.024310 4.851555 46 H 6.461662 7.448821 7.319212 6.159551 4.928063 47 H 6.817034 7.974617 8.117521 7.145047 5.828673 48 H 7.844148 8.946296 8.938151 7.824765 6.542677 26 27 28 29 30 26 C 0.000000 27 C 1.393748 0.000000 28 C 2.405791 1.385308 0.000000 29 C 2.825208 2.428902 1.384949 0.000000 30 C 2.443017 2.785968 2.380735 1.390395 0.000000 31 C 1.394882 2.378963 2.720502 2.394065 1.384310 32 H 5.559919 5.492948 6.270476 7.037898 7.091322 33 H 3.049754 3.543410 3.918210 3.899778 3.446005 34 H 3.196774 3.609143 4.993485 5.876983 5.634939 35 H 2.758443 4.040145 4.998680 5.055731 4.099500 36 H 7.296786 8.316137 9.604964 10.031204 9.209424 37 H 8.304615 9.118420 10.487238 11.129030 10.480125 38 H 10.013864 10.597474 11.981658 12.807385 12.337630 39 H 8.132005 8.174744 9.462077 10.593076 10.567355 40 H 5.898323 6.137703 7.480764 8.486360 8.320415 41 H 2.146034 1.081635 2.145996 3.402901 3.867496 42 H 3.908187 3.404874 2.147691 1.083161 2.162227 43 H 3.410122 3.868862 3.377271 2.162207 1.083386 44 H 2.752628 3.992858 4.928409 4.987664 4.058991 45 H 3.461356 4.469146 5.690066 6.121639 5.430968 46 H 3.332397 3.678427 4.770667 5.476115 5.248281 47 H 4.010181 4.743007 5.666733 5.989938 5.425500 48 H 2.668758 3.205890 3.956674 4.270916 3.875588 31 32 33 34 35 31 C 0.000000 32 H 6.400021 0.000000 33 H 2.983919 4.162711 0.000000 34 H 4.434779 5.025127 4.939671 0.000000 35 H 2.823858 7.125636 4.718031 3.490943 0.000000 36 H 7.845948 8.835339 8.537911 5.235589 5.212377 37 H 9.101467 8.414850 9.218525 5.622293 6.806269 38 H 10.990928 9.137177 10.836960 6.999187 8.928240 39 H 9.422565 7.413915 9.462996 4.995956 8.072193 40 H 7.124768 6.524821 7.563166 2.752397 5.623862 41 H 3.367020 5.154834 4.126356 3.169551 4.522636 42 H 3.386795 7.796351 4.661778 6.930397 6.063017 43 H 2.135601 7.883884 3.961887 6.556510 4.572199 44 H 2.821631 5.160999 2.696262 3.633669 2.562675 45 H 4.113837 4.605330 3.796732 2.539844 3.070288 46 H 4.258939 7.389774 6.180101 2.647907 3.061402 47 H 4.432670 8.586443 6.758226 3.889091 2.512493 48 H 3.076745 7.833384 5.640759 3.742921 2.474025 36 37 38 39 40 36 H 0.000000 37 H 2.336598 0.000000 38 H 4.726900 2.457386 0.000000 39 H 6.291863 4.957340 4.303470 0.000000 40 H 4.747487 4.298100 4.956556 2.472112 0.000000 41 H 8.219288 8.790113 10.065045 7.332832 5.455415 42 H 11.095130 12.212100 13.878750 11.571519 9.507793 43 H 9.719436 11.124014 13.085621 11.529203 9.238652 44 H 5.985804 7.000210 8.945378 8.242316 6.075911 45 H 4.836357 5.447352 7.241142 6.598869 4.561258 46 H 5.816687 6.899143 8.475761 6.380809 4.040724 47 H 5.393023 7.007437 8.908436 7.556066 5.157870 48 H 6.714297 8.125848 9.936795 8.085806 5.700255 41 42 43 44 45 41 H 0.000000 42 H 4.287892 0.000000 43 H 4.950474 2.518493 0.000000 44 H 4.475669 5.984613 4.538787 0.000000 45 H 4.538509 7.176805 6.087518 1.771954 0.000000 46 H 3.518045 6.435989 6.082710 4.762078 4.411306 47 H 4.911887 6.909389 6.005923 4.906903 4.853005 48 H 3.563906 5.172148 4.573776 4.424128 4.756250 46 47 48 46 H 0.000000 47 H 1.775962 0.000000 48 H 1.774635 1.771162 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2319120 0.0729734 0.0655470 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.4774080346 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4349518099 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-13308.chk" B after Tr= -0.000032 -0.000007 0.000019 Rot= 1.000000 0.000000 -0.000001 0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 8.33D-15 for 3662. Iteration 1 A*A^-1 deviation from orthogonality is 2.96D-15 for 3671 3581. Iteration 1 A^-1*A deviation from unit magnitude is 8.44D-15 for 3662. Iteration 1 A^-1*A deviation from orthogonality is 3.04D-15 for 3665 3568. Error on total polarization charges = 0.01037 SCF Done: E(RwB97XD) = -1794.99735037 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 0.000000055 0.000001711 0.000001280 2 9 0.000000132 0.000001750 0.000001261 3 9 -0.000001725 -0.000000522 -0.000000585 4 8 -0.000000558 -0.000000403 -0.000000064 5 7 0.000001107 -0.000000707 0.000000086 6 7 0.000002195 -0.000001401 -0.000000350 7 7 0.000002282 -0.000001681 -0.000000266 8 7 -0.000000122 0.000000231 -0.000000093 9 7 -0.000000094 -0.000003186 -0.000001851 10 6 0.000001914 -0.000001497 -0.000000380 11 6 0.000002010 0.000000100 -0.000000370 12 6 0.000001204 0.000000419 0.000000303 13 6 0.000000126 0.000000191 0.000000499 14 6 -0.000000879 0.000000996 0.000000578 15 6 -0.000001598 0.000001259 0.000000472 16 6 -0.000000273 0.000001374 0.000000546 17 6 0.000000191 0.000001388 0.000000908 18 6 -0.000000327 0.000000236 0.000000613 19 6 0.000000142 -0.000002569 -0.000001629 20 6 0.000000040 -0.000000455 0.000000096 21 6 0.000000593 -0.000000544 -0.000000291 22 6 0.000000300 -0.000000998 -0.000000485 23 6 -0.000000374 -0.000001505 -0.000001226 24 6 -0.000000518 -0.000001838 -0.000001462 25 6 -0.000000704 -0.000000851 -0.000000544 26 6 -0.000000381 0.000000629 0.000000456 27 6 -0.000000766 -0.000000013 -0.000000400 28 6 -0.000001014 0.000000120 -0.000000405 29 6 -0.000000835 0.000000644 0.000000578 30 6 -0.000000198 0.000001438 0.000000371 31 6 0.000000091 0.000001237 0.000000924 32 1 0.000002175 -0.000002494 -0.000001016 33 1 0.000001542 -0.000000022 0.000000259 34 1 -0.000000336 -0.000000034 -0.000000435 35 1 -0.000000285 0.000001825 0.000000960 36 1 0.000000498 0.000001493 0.000000888 37 1 0.000001009 0.000000224 0.000000306 38 1 0.000000936 -0.000001118 -0.000000544 39 1 -0.000000974 -0.000002245 -0.000001587 40 1 -0.000000976 -0.000000962 -0.000000889 41 1 -0.000001167 -0.000000591 -0.000000685 42 1 -0.000000977 0.000000768 0.000000281 43 1 -0.000000109 0.000001915 0.000001164 44 1 0.000001391 0.000001027 0.000000936 45 1 0.000001250 0.000000103 0.000000433 46 1 -0.000002123 0.000000902 0.000000030 47 1 -0.000001995 0.000001980 0.000000784 48 1 -0.000001874 0.000001677 0.000000544 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003186 RMS 0.000001092 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000000577 RMS 0.000000116 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 43 42 45 44 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 DE= -2.05D-09 DEPred=-1.92D-09 R= 1.07D+00 Trust test= 1.07D+00 RLast= 3.77D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 ITU= 0 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 ITU= -1 -1 -1 0 -1 -1 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 0 0 -1 ITU= 0 -1 -1 0 0 -1 -1 -1 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 ITU= -1 0 -1 0 1 -1 0 0 0 0 0 -1 0 0 -1 -1 0 -1 -1 0 Eigenvalues --- 0.00108 0.00377 0.00417 0.00569 0.00849 Eigenvalues --- 0.00913 0.00957 0.01179 0.01670 0.01715 Eigenvalues --- 0.01823 0.01926 0.01961 0.02029 0.02095 Eigenvalues --- 0.02124 0.02148 0.02162 0.02184 0.02220 Eigenvalues --- 0.02234 0.02275 0.02300 0.02392 0.02411 Eigenvalues --- 0.02473 0.02608 0.02725 0.02763 0.02988 Eigenvalues --- 0.03182 0.03761 0.04219 0.04609 0.04928 Eigenvalues --- 0.05007 0.05140 0.05482 0.05550 0.05646 Eigenvalues --- 0.06212 0.06369 0.06526 0.07072 0.08127 Eigenvalues --- 0.08397 0.08898 0.09361 0.10003 0.11774 Eigenvalues --- 0.12047 0.13560 0.14077 0.14709 0.14846 Eigenvalues --- 0.15212 0.15300 0.15673 0.15769 0.15895 Eigenvalues --- 0.15923 0.15994 0.16067 0.16406 0.16899 Eigenvalues --- 0.18117 0.19670 0.20232 0.21001 0.21283 Eigenvalues --- 0.21861 0.22185 0.22306 0.22487 0.22741 Eigenvalues --- 0.22990 0.23310 0.24166 0.24496 0.24570 Eigenvalues --- 0.25045 0.25538 0.26539 0.27341 0.28904 Eigenvalues --- 0.29411 0.29784 0.30952 0.31329 0.31386 Eigenvalues --- 0.32106 0.33406 0.33841 0.34254 0.34465 Eigenvalues --- 0.34554 0.34756 0.34848 0.35384 0.35440 Eigenvalues --- 0.35518 0.35541 0.35634 0.35677 0.35742 Eigenvalues --- 0.36045 0.36272 0.36370 0.36981 0.37952 Eigenvalues --- 0.38242 0.39839 0.40672 0.41133 0.41831 Eigenvalues --- 0.42886 0.43103 0.43485 0.44852 0.45493 Eigenvalues --- 0.46249 0.46768 0.47126 0.47869 0.48067 Eigenvalues --- 0.48370 0.49311 0.50046 0.51187 0.51999 Eigenvalues --- 0.52549 0.53645 0.54245 0.57003 0.59141 Eigenvalues --- 0.63393 0.64174 1.29122 En-DIIS/RFO-DIIS IScMMF= 0 using points: 132 131 130 129 128 RFO step: Lambda=-7.55337530D-12. DidBck=T Rises=F RFO-DIIS coefs: 0.25564 0.00891 0.32454 0.16843 0.24248 Iteration 1 RMS(Cart)= 0.00000706 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27539 0.00000 0.00000 0.00000 0.00000 3.27539 R2 3.24657 0.00000 0.00000 0.00000 0.00000 3.24657 R3 2.55986 0.00000 0.00000 0.00000 0.00000 2.55986 R4 2.54146 0.00000 0.00000 0.00000 0.00000 2.54146 R5 2.65406 0.00000 0.00000 0.00000 0.00000 2.65406 R6 1.84110 0.00000 0.00000 0.00000 0.00000 1.84110 R7 2.55558 0.00000 0.00000 0.00000 0.00000 2.55558 R8 2.54013 0.00000 0.00000 0.00000 0.00000 2.54013 R9 2.73568 0.00000 0.00000 0.00000 0.00000 2.73568 R10 2.49454 0.00000 0.00000 0.00000 0.00000 2.49454 R11 2.56897 0.00000 0.00000 0.00000 0.00000 2.56897 R12 2.49730 0.00000 0.00000 0.00000 0.00000 2.49730 R13 2.46222 0.00000 0.00000 0.00000 0.00000 2.46222 R14 2.60716 0.00000 0.00000 0.00000 0.00000 2.60716 R15 2.19181 0.00000 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Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000046 0.000006 NO RMS Displacement 0.000007 0.000004 NO Predicted change in Energy=-1.040452D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992910 7.927675 6.677240 2 9 0 -2.007021 10.812348 2.835658 3 9 0 2.412022 9.469438 -0.000117 4 8 0 1.072979 8.393430 4.471208 5 7 0 1.117259 11.169689 5.084440 6 7 0 2.151766 10.906539 5.914752 7 7 0 2.699675 12.550831 4.462376 8 7 0 -0.511389 7.358186 6.486225 9 7 0 3.789816 4.281923 11.978593 10 6 0 3.071520 11.759306 5.503191 11 6 0 1.464088 12.145299 4.227287 12 6 0 -0.104884 10.396142 5.145312 13 6 0 -0.064488 9.169024 4.193430 14 6 0 -1.365205 8.319451 4.372161 15 6 0 -1.373777 7.104252 3.433530 16 6 0 -1.499390 7.859308 5.800357 17 6 0 -2.209270 7.235642 8.040531 18 6 0 -0.890951 7.007094 7.765324 19 6 0 2.997868 4.744269 11.268433 20 6 0 0.109684 6.428973 8.681391 21 6 0 -0.108397 6.398445 10.064216 22 6 0 0.832828 5.843609 10.916356 23 6 0 2.017523 5.316186 10.389619 24 6 0 2.251293 5.348942 9.010532 25 6 0 1.300606 5.902605 8.167335 26 6 0 0.062453 9.652387 2.751353 27 6 0 1.187974 9.325456 1.997130 28 6 0 1.313249 9.799679 0.701561 29 6 0 0.352933 10.600270 0.105802 30 6 0 -0.775604 10.932585 0.846861 31 6 0 -0.899270 10.457752 2.141294 32 1 0 4.042594 11.816629 5.974293 33 1 0 0.794627 12.524698 3.468797 34 1 0 0.904674 7.946526 5.320412 35 1 0 -2.219803 8.957047 4.135850 36 1 0 -2.757787 7.022017 8.945747 37 1 0 -1.011577 6.825558 10.485831 38 1 0 0.658240 5.825448 11.985910 39 1 0 3.170016 4.940458 8.605433 40 1 0 1.475427 5.924279 7.098182 41 1 0 1.961284 8.705432 2.430137 42 1 0 0.485435 10.953805 -0.909429 43 1 0 -1.558930 11.555862 0.432552 44 1 0 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6.318579 9.539298 4.985348 5.939781 18 C 2.539611 6.326704 8.790612 4.078008 5.342963 19 C 8.191614 11.531791 12.233179 7.951342 9.113972 20 C 3.986078 7.607037 9.482288 4.744752 6.035533 21 C 4.704313 8.679825 10.820089 6.054531 7.004654 22 C 6.078627 9.902060 11.610766 6.935358 7.903118 23 C 6.760626 10.171876 11.196059 6.737149 7.951031 24 C 6.292518 9.279608 9.909396 5.591314 7.112055 25 C 4.975497 7.966979 8.981360 4.462889 6.105738 26 C 5.265212 2.373886 3.622780 2.358821 2.976259 27 C 6.429387 3.622425 2.346917 2.646311 3.596899 28 C 7.599746 4.074808 1.344884 4.030571 4.596191 29 C 7.843546 3.614757 2.351563 4.944227 5.069050 30 C 6.923817 2.342254 3.608204 4.795879 4.647174 31 C 5.599949 1.354619 4.065349 3.685064 3.638043 32 H 8.069475 6.888937 6.622813 4.774534 3.125373 33 H 6.765513 3.343985 4.897341 4.260245 2.133177 34 H 4.127044 4.781727 5.735800 0.974268 3.238775 35 H 2.848853 2.275504 6.230776 3.357461 4.114802 36 H 2.453899 7.229347 10.618158 6.047896 6.865047 37 H 4.432347 8.683925 11.343115 6.555859 7.251100 38 H 6.777332 10.756389 12.649872 7.952188 8.740818 39 H 7.114987 9.724768 9.754061 5.780345 7.444093 40 H 4.914959 7.361370 7.989444 3.627625 5.630077 41 H 6.571668 4.511206 2.587084 2.247755 3.718906 42 H 8.877719 4.500890 2.596523 5.987652 6.030943 43 H 7.363163 2.555096 4.506531 5.765298 5.380630 44 H 4.130844 2.333226 6.146438 3.360555 2.075371 45 H 3.541972 3.867919 6.737310 2.709400 2.045881 46 H 4.208330 4.652231 5.517043 2.615969 5.170076 47 H 3.467250 4.384619 6.609517 3.938440 5.954733 48 H 4.613207 3.474708 4.914443 3.348176 5.237593 6 7 8 9 10 6 N 0.000000 7 N 2.261260 0.000000 8 N 4.473229 6.431987 0.000000 9 N 9.129015 11.227500 7.624295 0.000000 10 C 1.320054 1.359440 5.759640 9.917562 0.000000 11 C 2.203398 1.321514 5.649934 11.283813 2.088243 12 C 2.438240 3.602033 3.345514 9.962233 3.475031 13 C 3.300558 4.376019 2.955632 9.967355 4.273123 14 C 4.630518 5.868217 2.474327 10.036617 5.726811 15 C 5.748330 6.878718 3.182317 10.375275 6.761191 16 C 4.757062 6.436826 1.302951 8.885042 6.015938 17 C 6.083835 8.071689 2.305143 7.760271 7.401917 18 C 5.280948 7.384787 1.379648 6.862053 6.588015 19 C 8.206788 10.361165 6.482050 1.159858 9.080429 20 C 5.645617 7.873073 2.463316 5.387461 6.876473 21 C 6.530643 8.781670 3.726329 4.831208 7.723578 22 C 7.238017 9.493461 4.871030 3.508702 8.325237 23 C 7.162017 9.377506 5.079532 2.595296 8.154868 24 C 6.362440 8.529594 4.247541 3.509268 7.353025 25 C 5.553193 7.738412 2.868480 4.832024 6.673436 26 C 3.993146 4.275924 4.420624 11.308274 4.589794 27 C 4.333184 4.331943 5.187481 11.482004 4.665173 28 C 5.394961 4.861558 6.538541 12.796501 5.476067 29 C 6.088801 5.318988 7.208880 13.881528 6.153527 30 C 5.852665 5.269557 6.681957 13.747356 6.096330 31 C 4.873316 4.766635 5.351279 12.526007 5.363168 32 H 2.099296 2.151366 6.393634 9.637806 1.080837 33 H 3.231557 2.148742 6.124002 12.220112 3.147829 34 H 3.266521 5.015764 1.926265 8.129251 4.389297 35 H 5.106429 6.101079 3.316518 10.930732 6.141692 36 H 6.955584 8.969520 3.347919 7.718638 8.262804 37 H 6.896079 9.101327 4.065800 5.634873 8.114201 38 H 8.056492 10.295717 5.827852 3.491317 9.113739 39 H 6.623497 8.677783 4.887658 3.492281 7.492015 40 H 5.165351 7.235844 2.525474 5.645541 6.256121 41 H 4.125978 4.411611 4.937715 10.681010 4.472408 42 H 7.024837 6.025749 8.283587 14.884020 6.961204 43 H 6.651721 5.946862 7.440751 14.657091 6.869777 44 H 3.262661 3.968828 4.036933 10.875110 4.124939 45 H 2.522416 4.196069 2.737422 9.113449 3.756042 46 H 5.645115 6.910043 3.002226 9.651613 6.643060 47 H 6.656263 7.875457 3.486578 10.576415 7.732280 48 H 6.074682 6.861055 4.184835 11.331553 6.938822 11 12 13 14 15 11 C 0.000000 12 C 2.522696 0.000000 13 C 3.346028 1.553554 0.000000 14 C 4.760567 2.549277 1.563837 0.000000 15 C 5.839151 3.921330 2.560268 1.535517 0.000000 16 C 5.443021 2.968039 2.521214 1.506480 2.487521 17 C 7.220742 4.774881 4.810223 3.917145 4.683991 18 C 6.668213 4.355228 4.256221 3.668890 4.359703 19 C 10.329834 8.891758 8.888878 8.909371 9.277204 20 C 7.372234 5.318677 5.261180 4.931396 5.495153 21 C 8.340790 6.338549 6.491854 6.137534 6.787146 22 C 9.211592 7.410115 7.553893 7.334005 7.902596 23 C 9.215063 7.603507 7.587614 7.528097 7.942623 24 C 8.348029 6.779803 6.569653 6.589193 6.879332 25 C 7.383897 5.594631 5.322114 5.229822 5.568231 26 C 3.218319 2.512411 1.526217 2.538098 3.003517 27 C 3.605739 3.567758 2.533153 3.629262 3.682331 28 C 4.237385 4.702530 3.806446 4.778964 4.684985 29 C 4.539650 5.064378 4.351023 5.133805 5.126152 30 C 4.232514 4.383413 3.849072 4.427622 4.658841 31 C 3.575562 3.107888 2.562995 3.125092 3.625051 32 H 3.131892 4.461679 5.200905 6.636368 7.615712 33 H 1.080477 2.854922 3.538887 4.813008 5.838190 34 H 4.374650 2.655275 1.924543 2.488092 3.075889 35 H 4.872819 2.750070 2.166480 1.092112 2.154499 36 H 8.144698 5.732881 5.869244 4.953817 5.683906 37 H 8.578924 6.487858 6.781086 6.303469 7.067093 38 H 10.039230 8.262408 8.510263 8.263386 8.882997 39 H 8.601632 7.243058 6.914373 7.064447 7.216415 40 H 6.851514 5.129195 4.619231 4.608387 4.789570 41 H 3.912753 3.807850 2.725412 3.871171 3.833172 42 H 5.363140 6.108956 5.433877 6.185457 6.094015 43 H 4.887340 5.066488 4.698357 5.102196 5.371870 44 H 2.733732 1.090368 2.190344 2.807932 4.226853 45 H 3.309045 1.090315 2.180517 2.761888 4.198651 46 H 6.023368 4.220510 2.781778 2.169510 1.092032 47 H 6.795335 4.715393 3.510905 2.171532 1.092348 48 H 5.800462 4.242382 2.824857 2.173981 1.092277 16 17 18 19 20 16 C 0.000000 17 C 2.431310 0.000000 18 C 2.226558 1.365993 0.000000 19 C 7.734898 6.613666 5.702198 0.000000 20 C 3.596572 2.537511 1.474677 4.227602 0.000000 21 C 4.716935 3.034776 2.503547 3.719586 1.400249 22 C 5.972916 4.411630 3.775462 2.453550 2.420879 23 C 6.316444 5.202720 4.266768 1.435438 2.792165 24 C 5.538482 4.939348 3.764799 2.453797 2.421010 25 C 4.155869 3.756633 2.486852 3.720114 1.399861 26 C 3.866641 6.243139 5.748605 10.258993 6.749665 27 C 4.882218 7.240945 6.555059 10.498574 7.364216 28 C 6.137891 8.534805 7.909095 11.834437 8.745737 29 C 6.585737 8.991414 8.551400 12.879936 9.539372 30 C 5.874183 8.214114 7.955370 12.694231 9.079984 31 C 4.527782 6.848292 6.598245 11.451474 7.747382 32 H 6.812066 8.021259 7.118939 8.895935 7.198820 33 H 5.697768 7.609091 7.193419 11.234932 8.049730 34 H 2.453055 4.195360 3.175594 7.072118 3.772420 35 H 2.120050 4.267304 4.329116 9.790063 5.699089 36 H 3.489713 1.079779 2.208777 6.611397 2.940064 37 H 4.822889 2.753566 2.729223 4.584744 2.161136 38 H 6.859520 5.077132 4.648615 2.675366 3.403675 39 H 6.179926 5.875687 4.633381 2.675760 3.403980 40 H 3.778653 4.023019 2.686506 4.593609 2.150935 41 H 4.904139 7.143551 6.283615 9.740678 6.905713 42 H 7.650926 10.059222 9.629242 13.898596 10.611273 43 H 6.517775 8.773175 8.654885 13.585968 9.854573 44 H 3.356357 5.095722 4.951283 9.788010 6.059524 45 H 2.579437 3.930842 3.509009 8.030005 4.423357 46 H 2.771821 4.805832 4.202451 8.590615 5.102932 47 H 2.697430 4.501056 4.416727 9.468528 5.611714 48 H 3.440355 5.716481 5.412521 10.249768 6.538532 21 22 23 24 25 21 C 0.000000 22 C 1.385601 0.000000 23 C 2.407635 1.399689 0.000000 24 C 2.789237 2.426706 1.399143 0.000000 25 C 2.414395 2.789160 2.407571 1.386120 0.000000 26 C 8.005953 9.042540 8.998224 7.904934 6.702742 27 C 8.679047 9.581335 9.337894 8.132105 7.056914 28 C 10.062245 10.964640 10.698418 9.472485 8.421706 29 C 10.818418 11.820499 11.681150 10.510682 9.378404 30 C 10.293844 11.396467 11.419707 10.343341 9.121441 31 C 8.937346 10.064403 10.147820 9.122085 7.867782 32 H 7.957067 8.390683 8.114911 7.366036 6.877762 33 H 9.046877 10.005226 10.067567 9.182820 8.135379 34 H 5.091811 5.978462 5.818416 4.709332 3.526945 35 H 6.793379 8.061471 8.385727 7.534696 6.162448 36 H 2.942632 4.261979 5.272400 5.281502 4.281304 37 H 1.084398 2.133402 3.385691 3.873399 3.401978 38 H 2.146850 1.083862 2.157578 3.408482 3.872996 39 H 3.873211 3.408591 2.157019 1.083981 2.147638 40 H 3.395687 3.872711 3.390752 2.142444 1.083569 41 H 8.239231 9.026592 8.651214 7.392681 6.419329 42 H 11.896420 12.887357 12.720004 11.529890 10.419538 43 H 11.021431 12.176226 12.282823 11.252795 9.998156 44 H 6.996848 8.149192 8.469545 7.717627 6.493464 45 H 5.341682 6.429140 6.724695 6.024319 4.851565 46 H 6.461667 7.448826 7.319216 6.159554 4.928066 47 H 6.817035 7.974618 8.117521 7.145045 5.828672 48 H 7.844150 8.946299 8.938153 7.824767 6.542679 26 27 28 29 30 26 C 0.000000 27 C 1.393748 0.000000 28 C 2.405792 1.385308 0.000000 29 C 2.825208 2.428901 1.384949 0.000000 30 C 2.443018 2.785968 2.380735 1.390395 0.000000 31 C 1.394882 2.378962 2.720502 2.394065 1.384310 32 H 5.559929 5.492962 6.270496 7.037920 7.091341 33 H 3.049750 3.543399 3.918200 3.899776 3.446011 34 H 3.196774 3.609144 4.993485 5.876984 5.634940 35 H 2.758445 4.040147 4.998682 5.055733 4.099501 36 H 7.296788 8.316137 9.604964 10.031206 9.209427 37 H 8.304616 9.118419 10.487237 11.129031 10.480128 38 H 10.013864 10.597472 11.981656 12.807384 12.337632 39 H 8.132003 8.174740 9.462071 10.593071 10.567352 40 H 5.898322 6.137701 7.480761 8.486357 8.320413 41 H 2.146034 1.081634 2.145996 3.402901 3.867496 42 H 3.908187 3.404873 2.147690 1.083161 2.162227 43 H 3.410123 3.868862 3.377271 2.162207 1.083386 44 H 2.752628 3.992856 4.928408 4.987663 4.058992 45 H 3.461355 4.469145 5.690065 6.121639 5.430968 46 H 3.332389 3.678418 4.770656 5.476102 5.248269 47 H 4.010178 4.743004 5.666728 5.989931 5.425492 48 H 2.668752 3.205887 3.956668 4.270905 3.875574 31 32 33 34 35 31 C 0.000000 32 H 6.400035 0.000000 33 H 2.983926 4.162711 0.000000 34 H 4.434779 5.025118 4.939662 0.000000 35 H 2.823859 7.125637 4.718038 3.490945 0.000000 36 H 7.845951 8.835329 8.537923 5.235588 5.212377 37 H 9.101470 8.414834 9.218533 5.622289 6.806270 38 H 10.990930 9.137158 10.836964 6.999183 8.928241 39 H 9.422564 7.413907 9.462991 4.995956 8.072193 40 H 7.124767 6.524819 7.563165 2.752400 5.623861 41 H 3.367020 5.154847 4.126342 3.169552 4.522638 42 H 3.386795 7.796376 4.661777 6.930398 6.063018 43 H 2.135602 7.883905 3.961900 6.556511 4.572200 44 H 2.821632 5.160997 2.696267 3.633668 2.562678 45 H 4.113837 4.605326 3.796735 2.539841 3.070284 46 H 4.258928 7.389775 6.180092 2.647917 3.061401 47 H 4.432663 8.586444 6.758225 3.889098 2.512494 48 H 3.076732 7.833389 5.640752 3.742929 2.474022 36 37 38 39 40 36 H 0.000000 37 H 2.336601 0.000000 38 H 4.726903 2.457386 0.000000 39 H 6.291864 4.957340 4.303470 0.000000 40 H 4.747486 4.298099 4.956556 2.472113 0.000000 41 H 8.219288 8.790110 10.065040 7.332827 5.455412 42 H 11.095131 12.212101 13.878749 11.571513 9.507789 43 H 9.719439 11.124019 13.085625 11.529201 9.238651 44 H 5.985816 7.000221 8.945387 8.242323 6.075919 45 H 4.836362 5.447359 7.241149 6.598877 4.561268 46 H 5.816692 6.899148 8.475766 6.380812 4.040725 47 H 5.393024 7.007439 8.908438 7.556065 5.157867 48 H 6.714297 8.125850 9.936798 8.085809 5.700257 41 42 43 44 45 41 H 0.000000 42 H 4.287891 0.000000 43 H 4.950474 2.518494 0.000000 44 H 4.475668 5.984612 4.538789 0.000000 45 H 4.538509 7.176805 6.087519 1.771954 0.000000 46 H 3.518038 6.435975 6.082697 4.762079 4.411307 47 H 4.911885 6.909381 6.005913 4.906907 4.853004 48 H 3.563908 5.172137 4.573760 4.424124 4.756246 46 47 48 46 H 0.000000 47 H 1.775962 0.000000 48 H 1.774635 1.771162 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2319116 0.0729734 0.0655470 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.4769264635 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4344702565 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-13308.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= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 6.99D-15 for 903. Iteration 1 A*A^-1 deviation from orthogonality is 2.76D-15 for 3664 3476. Iteration 1 A^-1*A deviation from unit magnitude is 6.99D-15 for 903. Iteration 1 A^-1*A deviation from orthogonality is 3.34D-15 for 3042 2472. Error on total polarization charges = 0.01037 SCF Done: E(RwB97XD) = -1794.99735037 A.U. after 3 cycles NFock= 3 Conv=0.41D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000106 0.000001926 0.000001217 2 9 0.000000402 0.000001881 0.000001278 3 9 -0.000001571 -0.000000508 -0.000000673 4 8 -0.000000479 -0.000000274 -0.000000351 5 7 0.000001526 -0.000000414 0.000000217 6 7 0.000001806 -0.000001336 -0.000000438 7 7 0.000002152 -0.000001369 -0.000000299 8 7 -0.000000382 0.000000464 0.000000145 9 7 -0.000000040 -0.000003157 -0.000001974 10 6 0.000002019 -0.000001701 -0.000000708 11 6 0.000001848 -0.000000420 0.000000007 12 6 0.000001011 0.000000290 0.000000465 13 6 -0.000000079 0.000000333 0.000000324 14 6 -0.000000585 0.000001276 0.000000690 15 6 -0.000001722 0.000001337 0.000000469 16 6 -0.000000232 0.000001016 0.000000609 17 6 0.000000193 0.000001248 0.000000810 18 6 0.000000018 0.000000463 0.000000279 19 6 -0.000000173 -0.000002419 -0.000001648 20 6 -0.000000046 -0.000000316 -0.000000192 21 6 0.000000484 -0.000000379 -0.000000141 22 6 0.000000491 -0.000001086 -0.000000573 23 6 -0.000000076 -0.000001798 -0.000001093 24 6 -0.000000597 -0.000001718 -0.000001232 25 6 -0.000000554 -0.000001000 -0.000000715 26 6 -0.000000357 0.000000566 0.000000304 27 6 -0.000000840 -0.000000079 -0.000000251 28 6 -0.000001102 0.000000035 -0.000000249 29 6 -0.000000801 0.000000749 0.000000315 30 6 -0.000000294 0.000001355 0.000000756 31 6 -0.000000150 0.000001228 0.000000685 32 1 0.000002268 -0.000002445 -0.000001033 33 1 0.000001697 0.000000013 0.000000395 34 1 -0.000000447 -0.000000345 -0.000000305 35 1 -0.000000228 0.000001802 0.000001075 36 1 0.000000426 0.000001485 0.000001037 37 1 0.000000927 0.000000144 0.000000303 38 1 0.000000880 -0.000001124 -0.000000510 39 1 -0.000001026 -0.000002235 -0.000001632 40 1 -0.000000979 -0.000000950 -0.000000814 41 1 -0.000001085 -0.000000606 -0.000000617 42 1 -0.000000989 0.000000822 0.000000294 43 1 -0.000000068 0.000001922 0.000001196 44 1 0.000001335 0.000000897 0.000000849 45 1 0.000001251 0.000000247 0.000000433 46 1 -0.000002023 0.000000773 0.000000055 47 1 -0.000002003 0.000001913 0.000000730 48 1 -0.000001911 0.000001494 0.000000510 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003157 RMS 0.000001081 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000000202 RMS 0.000000043 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 43 42 45 44 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 DE= 8.46D-11 DEPred=-1.04D-11 R=-8.13D+00 Trust test=-8.13D+00 RLast= 3.06D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 ITU= -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 ITU= 0 -1 -1 -1 0 -1 -1 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 0 0 ITU= -1 0 -1 -1 0 0 -1 -1 -1 -1 0 0 -1 0 -1 0 0 -1 0 -1 ITU= 0 -1 0 -1 0 1 -1 0 0 0 0 0 -1 0 0 -1 -1 0 -1 -1 Eigenvalues --- 0.00000 0.00058 0.00159 0.00242 0.00444 Eigenvalues --- 0.00674 0.00795 0.01074 0.01128 0.01221 Eigenvalues --- 0.01465 0.01683 0.01812 0.01922 0.01980 Eigenvalues --- 0.02020 0.02067 0.02121 0.02163 0.02186 Eigenvalues --- 0.02208 0.02222 0.02237 0.02243 0.02295 Eigenvalues --- 0.02311 0.02403 0.02626 0.02720 0.02863 Eigenvalues --- 0.03051 0.03249 0.03822 0.04030 0.04295 Eigenvalues --- 0.04912 0.05086 0.05299 0.05391 0.05630 Eigenvalues --- 0.05788 0.06062 0.06286 0.06471 0.06959 Eigenvalues --- 0.08011 0.08258 0.09167 0.09689 0.10830 Eigenvalues --- 0.11843 0.12986 0.13572 0.14110 0.14662 Eigenvalues --- 0.14943 0.15323 0.15528 0.15671 0.15792 Eigenvalues --- 0.15885 0.16005 0.16066 0.16134 0.16628 Eigenvalues --- 0.17586 0.18252 0.18613 0.19845 0.20286 Eigenvalues --- 0.21217 0.21637 0.22126 0.22263 0.22398 Eigenvalues --- 0.22642 0.23066 0.23550 0.24156 0.24373 Eigenvalues --- 0.24921 0.25308 0.26091 0.27262 0.27627 Eigenvalues --- 0.28521 0.29290 0.29598 0.30567 0.30936 Eigenvalues --- 0.31409 0.32254 0.33442 0.33794 0.33906 Eigenvalues --- 0.34520 0.34715 0.34756 0.35184 0.35374 Eigenvalues --- 0.35448 0.35543 0.35577 0.35616 0.35712 Eigenvalues --- 0.35911 0.35973 0.36289 0.37086 0.37409 Eigenvalues --- 0.38171 0.38542 0.39572 0.40416 0.41198 Eigenvalues --- 0.41803 0.42471 0.43117 0.43614 0.44205 Eigenvalues --- 0.45826 0.46103 0.46893 0.47363 0.47482 Eigenvalues --- 0.48311 0.48670 0.49076 0.49952 0.50328 Eigenvalues --- 0.52377 0.53397 0.54493 0.55159 0.58245 Eigenvalues --- 0.63428 0.65306 1.27344 Eigenvalue 1 is 3.02D-09 Eigenvector: D19 D18 D17 D16 D15 1 -0.38130 -0.36117 -0.31425 -0.21923 -0.19911 D66 D65 D54 D60 D56 1 0.18520 0.16486 0.16253 0.15612 0.15546 En-DIIS/RFO-DIIS IScMMF= 0 using points: 133 132 131 130 129 RFO step: Lambda=-1.74295428D-12. DidBck=F Rises=F RFO-DIIS coefs: 1.41228 0.42043 0.00401 -0.83764 0.00092 Iteration 1 RMS(Cart)= 0.00001575 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27539 0.00000 0.00000 0.00000 0.00000 3.27539 R2 3.24657 0.00000 0.00000 0.00000 0.00000 3.24657 R3 2.55986 0.00000 0.00000 0.00000 0.00000 2.55986 R4 2.54146 0.00000 0.00000 0.00000 0.00000 2.54146 R5 2.65406 0.00000 0.00000 0.00000 0.00000 2.65406 R6 1.84110 0.00000 0.00000 0.00000 0.00000 1.84110 R7 2.55558 0.00000 0.00000 0.00000 0.00000 2.55558 R8 2.54013 0.00000 0.00000 0.00000 0.00000 2.54013 R9 2.73568 0.00000 0.00000 0.00000 0.00000 2.73568 R10 2.49454 0.00000 0.00000 0.00000 0.00000 2.49454 R11 2.56897 0.00000 0.00000 0.00000 0.00000 2.56897 R12 2.49730 0.00000 0.00000 0.00000 0.00000 2.49730 R13 2.46222 0.00000 0.00000 0.00000 0.00000 2.46222 R14 2.60716 0.00000 0.00000 0.00000 0.00000 2.60716 R15 2.19181 0.00000 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3.10872 D107 -3.13280 0.00000 0.00000 0.00000 0.00000 -3.13280 D108 -0.00194 0.00000 0.00000 0.00000 0.00000 -0.00194 D109 3.13917 0.00000 0.00000 0.00000 0.00000 3.13917 D110 -0.00043 0.00000 0.00000 0.00000 0.00000 -0.00043 D111 0.00235 0.00000 0.00000 0.00000 0.00000 0.00235 D112 -3.13725 0.00000 0.00000 0.00000 0.00000 -3.13725 D113 -3.14042 0.00000 0.00000 0.00000 0.00000 -3.14043 D114 0.00062 0.00000 0.00000 0.00000 0.00000 0.00063 D115 -0.00083 0.00000 0.00000 0.00000 0.00000 -0.00083 D116 3.14022 0.00000 0.00000 0.00000 0.00000 3.14022 D117 0.00069 0.00000 0.00000 0.00000 0.00000 0.00069 D118 3.14116 0.00000 0.00000 0.00000 0.00000 3.14116 D119 -3.14035 0.00000 0.00000 0.00000 0.00000 -3.14035 D120 0.00012 0.00000 0.00000 0.00000 0.00000 0.00012 D121 3.13176 0.00000 0.00000 0.00000 0.00000 3.13176 D122 0.00071 0.00000 0.00000 0.00000 0.00000 0.00071 D123 -0.00873 0.00000 0.00000 0.00000 0.00000 -0.00873 D124 -3.13978 0.00000 0.00000 0.00000 0.00000 -3.13978 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000086 0.000006 NO RMS Displacement 0.000016 0.000004 NO Predicted change in Energy=-1.245227D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992909 7.927671 6.677240 2 9 0 -2.007029 10.812330 2.835653 3 9 0 2.412035 9.469462 -0.000109 4 8 0 1.072980 8.393424 4.471204 5 7 0 1.117257 11.169685 5.084434 6 7 0 2.151778 10.906518 5.914723 7 7 0 2.699659 12.550844 4.462374 8 7 0 -0.511387 7.358186 6.486226 9 7 0 3.789799 4.281892 11.978597 10 6 0 3.071524 11.759292 5.503161 11 6 0 1.464068 12.145317 4.227299 12 6 0 -0.104884 10.396135 5.145309 13 6 0 -0.064487 9.169019 4.193429 14 6 0 -1.365206 8.319444 4.372159 15 6 0 -1.373775 7.104249 3.433523 16 6 0 -1.499389 7.859302 5.800356 17 6 0 -2.209266 7.235645 8.040534 18 6 0 -0.890947 7.007101 7.765329 19 6 0 2.997856 4.744247 11.268439 20 6 0 0.109689 6.428984 8.681398 21 6 0 -0.108390 6.398462 10.064223 22 6 0 0.832830 5.843619 10.916364 23 6 0 2.017518 5.316183 10.389627 24 6 0 2.251290 5.348937 9.010541 25 6 0 1.300608 5.902608 8.167343 26 6 0 0.062454 9.652386 2.751354 27 6 0 1.187979 9.325465 1.997132 28 6 0 1.313256 9.799692 0.701567 29 6 0 0.352937 10.600279 0.105807 30 6 0 -0.775606 10.932583 0.846862 31 6 0 -0.899272 10.457746 2.141293 32 1 0 4.042607 11.816607 5.974247 33 1 0 0.794591 12.524732 3.468829 34 1 0 0.904679 7.946520 5.320410 35 1 0 -2.219804 8.957040 4.135848 36 1 0 -2.757780 7.022021 8.945751 37 1 0 -1.011567 6.825584 10.485836 38 1 0 0.658242 5.825459 11.985918 39 1 0 3.170009 4.940443 8.605443 40 1 0 1.475427 5.924280 7.098189 41 1 0 1.961291 8.705443 2.430139 42 1 0 0.485441 10.953818 -0.909423 43 1 0 -1.558935 11.555855 0.432551 44 1 0 -0.946208 11.045167 4.900699 45 1 0 -0.210291 10.061435 6.177613 46 1 0 -0.494593 6.482338 3.614631 47 1 0 -2.270376 6.502885 3.599933 48 1 0 -1.365067 7.426673 2.389954 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.904183 0.000000 3 F 8.727974 5.419683 0.000000 4 O 4.649190 4.244124 4.789945 0.000000 5 N 5.471851 3.865991 5.515414 2.843526 0.000000 6 N 5.993560 5.175445 6.092463 3.092441 1.352357 7 N 7.660593 5.274616 5.430599 4.464337 2.190560 8 N 2.553184 5.243543 7.421349 2.764462 4.375503 9 N 9.348861 12.642914 13.126253 8.980353 10.105130 10 C 7.268915 5.814125 5.997019 4.048232 2.083778 11 C 6.607222 3.970145 5.092133 3.780098 1.344178 12 C 4.096439 3.020909 5.802494 2.419222 1.447659 13 C 4.035581 2.884007 4.879466 1.404471 2.488589 14 C 2.848912 2.997878 5.891250 2.441318 3.846275 15 C 3.717704 3.808979 5.631733 2.953872 5.045643 16 C 1.733263 4.215156 7.178945 2.944319 4.279955 17 C 1.718012 6.318573 9.539303 4.985349 5.939777 18 C 2.539612 6.326699 8.790617 4.078009 5.342957 19 C 8.191614 11.531799 12.233193 7.951354 9.113990 20 C 3.986079 7.607034 9.482293 4.744754 6.035528 21 C 4.704315 8.679821 10.820091 6.054533 7.004647 22 C 6.078629 9.902060 11.610772 6.935363 7.903119 23 C 6.760626 10.171880 11.196070 6.737157 7.951039 24 C 6.292518 9.279611 9.909408 5.591323 7.112064 25 C 4.975497 7.966979 8.981369 4.462893 6.105739 26 C 5.265212 2.373886 3.622781 2.358821 2.976252 27 C 6.429390 3.622425 2.346917 2.646310 3.596885 28 C 7.599749 4.074807 1.344885 4.030569 4.596175 29 C 7.843548 3.614756 2.351564 4.944226 5.069037 30 C 6.923817 2.342254 3.608204 4.795879 4.647168 31 C 5.599947 1.354618 4.065349 3.685063 3.638039 32 H 8.069479 6.888937 6.622748 4.774516 3.125371 33 H 6.765503 3.343997 4.897380 4.260277 2.133177 34 H 4.127048 4.781728 5.735799 0.974268 3.238775 35 H 2.848853 2.275496 6.230782 3.357462 4.114802 36 H 2.453901 7.229341 10.618162 6.047896 6.865042 37 H 4.432348 8.683916 11.343112 6.555856 7.251086 38 H 6.777334 10.756389 12.649877 7.952193 8.740820 39 H 7.114988 9.724776 9.754079 5.780358 7.444109 40 H 4.914957 7.361369 7.989454 3.627628 5.630077 41 H 6.571673 4.511206 2.587084 2.247754 3.718893 42 H 8.877721 4.500891 2.596522 5.987651 6.030930 43 H 7.363160 2.555095 4.506532 5.765298 5.380627 44 H 4.130843 2.333232 6.146426 3.360554 2.075368 45 H 3.541968 3.867921 6.737305 2.709405 2.045884 46 H 4.208342 4.652215 5.517041 2.615961 5.170069 47 H 3.467260 4.384608 6.609527 3.938436 5.954731 48 H 4.613208 3.474685 4.914457 3.348177 5.237586 6 7 8 9 10 6 N 0.000000 7 N 2.261261 0.000000 8 N 4.473223 6.431990 0.000000 9 N 9.129039 11.227537 7.624298 0.000000 10 C 1.320053 1.359440 5.759636 9.917595 0.000000 11 C 2.203399 1.321513 5.649937 11.283842 2.088242 12 C 2.438240 3.602032 3.345510 9.962246 3.475029 13 C 3.300544 4.376023 2.955630 9.967365 4.273112 14 C 4.630511 5.868221 2.474328 10.036623 5.726805 15 C 5.748315 6.878720 3.182325 10.375282 6.761177 16 C 4.757060 6.436829 1.302952 8.885046 6.015937 17 C 6.083838 8.071686 2.305143 7.760269 7.401918 18 C 5.280944 7.384785 1.379649 6.862053 6.588012 19 C 8.206808 10.361197 6.482054 1.159858 9.080457 20 C 5.645611 7.873074 2.463318 5.387460 6.876470 21 C 6.530641 8.781666 3.726331 4.831208 7.723577 22 C 7.238023 9.493467 4.871033 3.508702 8.325245 23 C 7.162027 9.377524 5.079535 2.595296 8.154883 24 C 6.362444 8.529614 4.247544 3.509267 7.353036 25 C 5.553188 7.738423 2.868482 4.832023 6.673436 26 C 3.993123 4.275922 4.420624 11.308286 4.589772 27 C 4.333146 4.331936 5.187484 11.482018 4.665136 28 C 5.394922 4.861546 6.538544 12.796515 5.476025 29 C 6.088770 5.318974 7.208882 13.881541 6.153492 30 C 5.852647 5.269550 6.681957 13.747368 6.096309 31 C 4.873303 4.766633 5.351277 12.526017 5.363153 32 H 2.099295 2.151366 6.393629 9.637845 1.080837 33 H 3.231558 2.148743 6.124007 12.220140 3.147829 34 H 3.266504 5.015773 1.926268 8.129261 4.389288 35 H 5.106426 6.101079 3.316519 10.930738 6.141687 36 H 6.955588 8.969515 3.347918 7.718630 8.262805 37 H 6.896074 9.101313 4.065800 5.634875 8.114195 38 H 8.056501 10.295723 5.827855 3.491318 9.113750 39 H 6.623505 8.677814 4.887662 3.492277 7.492033 40 H 5.165339 7.235856 2.525473 5.645541 6.256117 41 H 4.125935 4.411607 4.937720 10.681025 4.472368 42 H 7.024805 6.025733 8.283590 14.884033 6.961167 43 H 6.651709 5.946856 7.440749 14.657103 6.869762 44 H 3.262665 3.968821 4.036929 10.875123 4.124937 45 H 2.522428 4.196071 2.737417 9.113465 3.756050 46 H 5.645093 6.910043 3.002241 9.651627 6.643041 47 H 6.656251 7.875460 3.486584 10.576414 7.732270 48 H 6.074662 6.861054 4.184843 11.331565 6.938804 11 12 13 14 15 11 C 0.000000 12 C 2.522695 0.000000 13 C 3.346039 1.553552 0.000000 14 C 4.760576 2.549278 1.563839 0.000000 15 C 5.839160 3.921327 2.560266 1.535516 0.000000 16 C 5.443024 2.968038 2.521213 1.506480 2.487526 17 C 7.220735 4.774876 4.810221 3.917145 4.684001 18 C 6.668209 4.355221 4.256218 3.668892 4.359714 19 C 10.329859 8.891768 8.888887 8.909377 9.277212 20 C 7.372232 5.318670 5.261178 4.931399 5.495166 21 C 8.340782 6.338542 6.491852 6.137536 6.787159 22 C 9.211593 7.410114 7.553894 7.334009 7.902608 23 C 9.215077 7.603510 7.587618 7.528101 7.942634 24 C 8.348047 6.779807 6.569659 6.589198 6.879342 25 C 7.383907 5.594629 5.322116 5.229826 5.568242 26 C 3.218329 2.512407 1.526217 2.538101 3.003515 27 C 3.605750 3.567751 2.533154 3.629268 3.682336 28 C 4.237392 4.702522 3.806446 4.778969 4.684990 29 C 4.539653 5.064372 4.351024 5.133809 5.126154 30 C 4.232519 4.383411 3.849073 4.427623 4.658837 31 C 3.575569 3.107887 2.562995 3.125091 3.625045 32 H 3.131891 4.461677 5.200890 6.636360 7.615693 33 H 1.080477 2.854920 3.538908 4.813022 5.838209 34 H 4.374665 2.655276 1.924544 2.488097 3.075892 35 H 4.872821 2.750071 2.166481 1.092112 2.154497 36 H 8.144689 5.732875 5.869241 4.953818 5.683916 37 H 8.578905 6.487845 6.781079 6.303469 7.067105 38 H 10.039230 8.262407 8.510265 8.263391 8.883010 39 H 8.601662 7.243067 6.914382 7.064454 7.216424 40 H 6.851528 5.129192 4.619231 4.608388 4.789578 41 H 3.912766 3.807843 2.725412 3.871178 3.833179 42 H 5.363142 6.108951 5.433878 6.185461 6.094017 43 H 4.887343 5.066488 4.698357 5.102195 5.371862 44 H 2.733720 1.090368 2.190341 2.807932 4.226849 45 H 3.309043 1.090315 2.180516 2.761888 4.198651 46 H 6.023375 4.220505 2.781772 2.169511 1.092032 47 H 6.795344 4.715394 3.510905 2.171532 1.092348 48 H 5.800470 4.242376 2.824854 2.173978 1.092277 16 17 18 19 20 16 C 0.000000 17 C 2.431310 0.000000 18 C 2.226560 1.365992 0.000000 19 C 7.734902 6.613664 5.702199 0.000000 20 C 3.596575 2.537512 1.474678 4.227602 0.000000 21 C 4.716937 3.034777 2.503547 3.719587 1.400248 22 C 5.972920 4.411631 3.775463 2.453550 2.420880 23 C 6.316447 5.202718 4.266768 1.435438 2.792164 24 C 5.538485 4.939347 3.764800 2.453796 2.421010 25 C 4.155871 3.756633 2.486853 3.720114 1.399862 26 C 3.866642 6.243138 5.748605 10.259003 6.749665 27 C 4.882222 7.240948 6.555062 10.498587 7.364219 28 C 6.137894 8.534808 7.909097 11.834449 8.745739 29 C 6.585739 8.991415 8.551401 12.879948 9.539374 30 C 5.874183 8.214113 7.955370 12.694242 9.079984 31 C 4.527780 6.848289 6.598242 11.451483 7.747381 32 H 6.812064 8.021263 7.118937 8.895967 7.198818 33 H 5.697771 7.609079 7.193414 11.234955 8.049728 34 H 2.453059 4.195363 3.175596 7.072128 3.772422 35 H 2.120050 4.267304 4.329117 9.790069 5.699091 36 H 3.489713 1.079778 2.208775 6.611390 2.940061 37 H 4.822890 2.753568 2.729222 4.584747 2.161135 38 H 6.859524 5.077133 4.648616 2.675367 3.403675 39 H 6.179930 5.875685 4.633382 2.675757 3.403980 40 H 3.778652 4.023016 2.686504 4.593610 2.150934 41 H 4.904143 7.143555 6.283620 9.740692 6.905718 42 H 7.650929 10.059224 9.629244 13.898608 10.611275 43 H 6.517774 8.773171 8.654883 13.585978 9.854572 44 H 3.356356 5.095718 4.951276 9.788020 6.059518 45 H 2.579435 3.930835 3.509001 8.030018 4.423350 46 H 2.771830 4.805850 4.202472 8.590630 5.102953 47 H 2.697434 4.501068 4.416739 9.468530 5.611726 48 H 3.440357 5.716487 5.412531 10.249780 6.538545 21 22 23 24 25 21 C 0.000000 22 C 1.385602 0.000000 23 C 2.407634 1.399688 0.000000 24 C 2.789237 2.426706 1.399143 0.000000 25 C 2.414395 2.789161 2.407572 1.386121 0.000000 26 C 8.005952 9.042543 8.998230 7.904941 6.702745 27 C 8.679048 9.581340 9.337903 8.132115 7.056921 28 C 10.062245 10.964644 10.698427 9.472496 8.421712 29 C 10.818417 11.820502 11.681158 10.510691 9.378409 30 C 10.293842 11.396469 11.419713 10.343348 9.121445 31 C 8.937343 10.064404 10.147824 9.122090 7.867784 32 H 7.957071 8.390695 8.114928 7.366047 6.877762 33 H 9.046866 10.005224 10.067580 9.182841 8.135392 34 H 5.091813 5.978467 5.818423 4.709339 3.526949 35 H 6.793381 8.061474 8.385731 7.534701 6.162451 36 H 2.942630 4.261975 5.272394 5.281496 4.281300 37 H 1.084398 2.133404 3.385691 3.873399 3.401978 38 H 2.146851 1.083862 2.157577 3.408482 3.872997 39 H 3.873211 3.408591 2.157018 1.083981 2.147639 40 H 3.395687 3.872712 3.390753 2.142445 1.083569 41 H 8.239234 9.026598 8.651224 7.392693 6.419337 42 H 11.896420 12.887360 12.720012 11.529900 10.419544 43 H 11.021428 12.176227 12.282828 11.252801 9.998159 44 H 6.996842 8.149191 8.469549 7.717631 6.493463 45 H 5.341675 6.429139 6.724701 6.024325 4.851564 46 H 6.461689 7.448847 7.319234 6.159571 4.928084 47 H 6.817048 7.974628 8.117527 7.145050 5.828679 48 H 7.844161 8.946312 8.938166 7.824781 6.542692 26 27 28 29 30 26 C 0.000000 27 C 1.393749 0.000000 28 C 2.405792 1.385307 0.000000 29 C 2.825208 2.428901 1.384949 0.000000 30 C 2.443018 2.785968 2.380735 1.390394 0.000000 31 C 1.394882 2.378962 2.720502 2.394065 1.384311 32 H 5.559902 5.492916 6.270443 7.037877 7.091315 33 H 3.049782 3.543438 3.918239 3.899807 3.446037 34 H 3.196775 3.609144 4.993485 5.876984 5.634941 35 H 2.758447 4.040152 4.998686 5.055736 4.099501 36 H 7.296787 8.316140 9.604966 10.031207 9.209426 37 H 8.304610 9.118415 10.487233 11.129025 10.480121 38 H 10.013866 10.597476 11.981659 12.807387 12.337634 39 H 8.132015 8.174755 9.462087 10.593085 10.567365 40 H 5.898325 6.137708 7.480768 8.486363 8.320417 41 H 2.146034 1.081634 2.145994 3.402900 3.867496 42 H 3.908187 3.404873 2.147690 1.083161 2.162227 43 H 3.410123 3.868862 3.377271 2.162207 1.083386 44 H 2.752621 3.992847 4.928397 4.987654 4.058987 45 H 3.461353 4.469142 5.690061 6.121635 5.430966 46 H 3.332380 3.678413 4.770650 5.476094 5.248257 47 H 4.010179 4.743010 5.666734 5.989935 5.425492 48 H 2.668750 3.205896 3.956676 4.270907 3.875565 31 32 33 34 35 31 C 0.000000 32 H 6.400016 0.000000 33 H 2.983950 4.162711 0.000000 34 H 4.434780 5.025103 4.939685 0.000000 35 H 2.823858 7.125631 4.718042 3.490949 0.000000 36 H 7.845949 8.835335 8.537906 5.235590 5.212378 37 H 9.101462 8.414833 9.218507 5.622288 6.806268 38 H 10.990932 9.137175 10.836958 6.999188 8.928244 39 H 9.422575 7.413923 9.463025 4.995965 8.072200 40 H 7.124768 6.524811 7.563184 2.752400 5.623862 41 H 3.367019 5.154795 4.126382 3.169551 4.522643 42 H 3.386796 7.796329 4.661806 6.930398 6.063022 43 H 2.135602 7.883886 3.961918 6.556511 4.572198 44 H 2.821629 5.160997 2.696246 3.633669 2.562678 45 H 4.113835 4.605336 3.796727 2.539846 3.070283 46 H 4.258915 7.389749 6.180112 2.647918 3.061400 47 H 4.432660 8.586429 6.758243 3.889099 2.512496 48 H 3.076719 7.833366 5.640772 3.742935 2.474014 36 37 38 39 40 36 H 0.000000 37 H 2.336602 0.000000 38 H 4.726900 2.457389 0.000000 39 H 6.291857 4.957340 4.303469 0.000000 40 H 4.747480 4.298098 4.956557 2.472116 0.000000 41 H 8.219291 8.790108 10.065046 7.332844 5.455421 42 H 11.095133 12.212095 13.878752 11.571528 9.507795 43 H 9.719437 11.124010 13.085625 11.529212 9.238653 44 H 5.985812 7.000208 8.945387 8.242331 6.075917 45 H 4.836355 5.447344 7.241149 6.598889 4.561266 46 H 5.816710 6.899169 8.475787 6.380826 4.040740 47 H 5.393037 7.007453 8.908449 7.556067 5.157870 48 H 6.714304 8.125859 9.936810 8.085824 5.700269 41 42 43 44 45 41 H 0.000000 42 H 4.287890 0.000000 43 H 4.950474 2.518495 0.000000 44 H 4.475659 5.984603 4.538786 0.000000 45 H 4.538506 7.176801 6.087517 1.771952 0.000000 46 H 3.518037 6.435967 6.082683 4.762073 4.411308 47 H 4.911892 6.909386 6.005910 4.906907 4.853006 48 H 3.563920 5.172139 4.573746 4.424114 4.756243 46 47 48 46 H 0.000000 47 H 1.775963 0.000000 48 H 1.774635 1.771162 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2319123 0.0729733 0.0655469 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.4770133408 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4345571347 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-13308.chk" B after Tr= 0.000010 0.000000 -0.000004 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 6.88D-15 for 1838. Iteration 1 A*A^-1 deviation from orthogonality is 3.39D-15 for 1331 711. Iteration 1 A^-1*A deviation from unit magnitude is 6.66D-15 for 1838. Iteration 1 A^-1*A deviation from orthogonality is 2.46D-15 for 3668 3569. Error on total polarization charges = 0.01037 SCF Done: E(RwB97XD) = -1794.99735037 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 -0.000000035 0.000001751 0.000001308 2 9 0.000000375 0.000002081 0.000001427 3 9 -0.000001835 -0.000000519 -0.000000566 4 8 -0.000000610 -0.000000207 -0.000000617 5 7 0.000001552 -0.000000089 0.000000885 6 7 0.000001333 -0.000001430 -0.000001432 7 7 0.000002409 -0.000002194 -0.000000393 8 7 -0.000000517 0.000000674 0.000000353 9 7 0.000000224 -0.000003567 -0.000001728 10 6 0.000002514 -0.000000289 0.000000142 11 6 0.000001349 -0.000001206 -0.000000224 12 6 0.000000645 0.000000952 0.000000880 13 6 -0.000000478 -0.000000261 -0.000000414 14 6 0.000000500 0.000001804 0.000000409 15 6 -0.000001709 0.000001309 0.000000699 16 6 0.000000157 0.000000589 0.000001307 17 6 0.000000270 0.000001557 0.000001052 18 6 0.000000649 0.000000146 -0.000000761 19 6 -0.000000263 -0.000001586 -0.000001535 20 6 -0.000000106 -0.000000357 -0.000000831 21 6 0.000000732 -0.000000456 -0.000000095 22 6 -0.000000626 -0.000000685 -0.000000597 23 6 0.000000544 -0.000002528 -0.000001667 24 6 -0.000000931 -0.000001502 -0.000001663 25 6 -0.000000922 -0.000000912 -0.000000333 26 6 -0.000000462 0.000000339 0.000000163 27 6 -0.000001108 -0.000000186 0.000000288 28 6 -0.000000950 0.000000512 -0.000000912 29 6 -0.000000665 0.000000408 0.000000223 30 6 -0.000000261 0.000001294 0.000001185 31 6 -0.000000006 0.000001263 0.000000209 32 1 0.000002509 -0.000002438 -0.000000978 33 1 0.000001935 -0.000000077 0.000000519 34 1 -0.000000698 -0.000000356 0.000000000 35 1 -0.000000242 0.000001804 0.000001270 36 1 0.000000035 0.000001545 0.000001135 37 1 0.000000931 0.000000011 0.000000521 38 1 0.000000893 -0.000001066 -0.000000380 39 1 -0.000000905 -0.000002198 -0.000001704 40 1 -0.000000818 -0.000001111 -0.000000681 41 1 -0.000000900 -0.000000658 -0.000000486 42 1 -0.000001072 0.000000857 0.000000324 43 1 0.000000004 0.000001914 0.000001190 44 1 0.000001045 0.000000933 0.000000775 45 1 0.000001650 0.000000253 0.000000474 46 1 -0.000002174 0.000000782 0.000000066 47 1 -0.000002063 0.000001818 0.000000747 48 1 -0.000001901 0.000001281 0.000000446 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003567 RMS 0.000001142 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000001011 RMS 0.000000254 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 43 42 45 44 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 DE= -3.50D-11 DEPred=-1.25D-11 R= 2.81D+00 Trust test= 2.81D+00 RLast= 9.30D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 ITU= 0 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 ITU= -1 0 -1 -1 -1 0 -1 -1 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 0 ITU= 0 -1 0 -1 -1 0 0 -1 -1 -1 -1 0 0 -1 0 -1 0 0 -1 0 ITU= -1 0 -1 0 -1 0 1 -1 0 0 0 0 0 -1 0 0 -1 -1 0 -1 Eigenvalues --- 0.00000 0.00158 0.00179 0.00414 0.00569 Eigenvalues --- 0.00681 0.00799 0.01032 0.01038 0.01293 Eigenvalues --- 0.01518 0.01660 0.01749 0.01888 0.02001 Eigenvalues --- 0.02033 0.02080 0.02129 0.02166 0.02196 Eigenvalues --- 0.02198 0.02232 0.02250 0.02263 0.02314 Eigenvalues --- 0.02398 0.02491 0.02565 0.02644 0.02707 Eigenvalues --- 0.02925 0.03414 0.03801 0.03895 0.04376 Eigenvalues --- 0.04937 0.05074 0.05402 0.05504 0.05544 Eigenvalues --- 0.05628 0.06019 0.06211 0.06579 0.06814 Eigenvalues --- 0.07527 0.08293 0.08992 0.09563 0.10844 Eigenvalues --- 0.11935 0.12669 0.13704 0.14230 0.14532 Eigenvalues --- 0.15014 0.15281 0.15455 0.15719 0.15760 Eigenvalues --- 0.15853 0.15963 0.16057 0.16173 0.16661 Eigenvalues --- 0.17116 0.18961 0.19156 0.20097 0.21071 Eigenvalues --- 0.21103 0.21760 0.22138 0.22380 0.22451 Eigenvalues --- 0.22737 0.23161 0.23413 0.23997 0.24355 Eigenvalues --- 0.24794 0.24936 0.25851 0.27358 0.28274 Eigenvalues --- 0.28759 0.29435 0.30239 0.30420 0.31152 Eigenvalues --- 0.31361 0.32356 0.33263 0.33641 0.34154 Eigenvalues --- 0.34465 0.34537 0.34737 0.35205 0.35343 Eigenvalues --- 0.35439 0.35517 0.35602 0.35606 0.35790 Eigenvalues --- 0.35873 0.36165 0.36363 0.36781 0.37284 Eigenvalues --- 0.38145 0.39575 0.39679 0.40216 0.41281 Eigenvalues --- 0.42242 0.42862 0.43156 0.43543 0.45058 Eigenvalues --- 0.45950 0.46350 0.47258 0.47367 0.47991 Eigenvalues --- 0.48324 0.49000 0.49435 0.50265 0.50978 Eigenvalues --- 0.51628 0.52592 0.53489 0.56289 0.58447 Eigenvalues --- 0.62008 0.63959 1.26455 Eigenvalue 1 is 1.20D-07 Eigenvector: D30 D18 D19 D5 D36 1 -0.23014 -0.22972 -0.22186 0.22125 -0.20024 D6 D33 D32 D7 D9 1 0.18428 -0.18064 -0.17969 0.17745 -0.15337 En-DIIS/RFO-DIIS IScMMF= 0 using points: 134 133 132 131 130 RFO step: Lambda=-3.58158676D-11. DidBck=T Rises=F RFO-DIIS coefs: 0.09968 0.79218 0.28732 0.00388 -0.18305 Iteration 1 RMS(Cart)= 0.00001351 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27539 0.00000 0.00000 0.00000 0.00000 3.27539 R2 3.24657 0.00000 0.00000 0.00000 0.00000 3.24657 R3 2.55986 0.00000 0.00000 0.00000 0.00000 2.55986 R4 2.54146 0.00000 0.00000 0.00000 0.00000 2.54146 R5 2.65406 0.00000 0.00000 0.00000 0.00000 2.65406 R6 1.84110 0.00000 0.00000 0.00000 0.00000 1.84110 R7 2.55558 0.00000 0.00000 0.00000 0.00000 2.55559 R8 2.54013 0.00000 0.00000 0.00000 0.00000 2.54013 R9 2.73568 0.00000 0.00000 0.00000 0.00000 2.73568 R10 2.49454 0.00000 0.00000 0.00000 0.00000 2.49454 R11 2.56897 0.00000 0.00000 0.00000 0.00000 2.56897 R12 2.49730 0.00000 0.00000 0.00000 0.00000 2.49730 R13 2.46222 0.00000 0.00000 0.00000 0.00000 2.46222 R14 2.60716 0.00000 0.00000 0.00000 0.00000 2.60716 R15 2.19181 0.00000 0.00000 0.00000 0.00000 2.19182 R16 2.04249 0.00000 0.00000 0.00000 0.00000 2.04249 R17 2.04181 0.00000 0.00000 0.00000 0.00000 2.04180 R18 2.93579 0.00000 0.00000 0.00000 0.00001 2.93579 R19 2.06050 0.00000 0.00000 0.00000 0.00000 2.06050 R20 2.06040 0.00000 0.00000 0.00000 0.00000 2.06040 R21 2.95523 0.00000 0.00000 0.00000 -0.00001 2.95522 R22 2.88413 0.00000 0.00000 0.00000 0.00000 2.88413 R23 2.90171 0.00000 0.00000 0.00000 0.00000 2.90171 R24 2.84683 0.00000 0.00000 0.00000 0.00000 2.84684 R25 2.06379 0.00000 0.00000 0.00000 0.00000 2.06379 R26 2.06364 0.00000 0.00000 0.00000 0.00000 2.06364 R27 2.06424 0.00000 0.00000 0.00000 0.00000 2.06424 R28 2.06410 0.00000 0.00000 0.00000 0.00000 2.06410 R29 2.58135 0.00000 0.00000 0.00000 0.00000 2.58135 R30 2.04049 0.00000 0.00000 0.00000 0.00000 2.04049 R31 2.78674 0.00000 0.00000 0.00000 0.00000 2.78674 R32 2.71258 0.00000 0.00000 0.00000 0.00000 2.71258 R33 2.64609 0.00000 0.00000 0.00000 0.00000 2.64609 R34 2.64536 0.00000 0.00000 0.00000 0.00000 2.64535 R35 2.61841 0.00000 0.00000 0.00000 0.00000 2.61841 R36 2.04922 0.00000 0.00000 0.00000 0.00000 2.04921 R37 2.64503 0.00000 0.00000 0.00000 0.00000 2.64503 R38 2.04820 0.00000 0.00000 0.00000 0.00000 2.04820 R39 2.64400 0.00000 0.00000 0.00000 0.00000 2.64400 R40 2.61939 0.00000 0.00000 0.00000 0.00000 2.61939 R41 2.04843 0.00000 0.00000 0.00000 0.00000 2.04843 R42 2.04765 0.00000 0.00000 0.00000 0.00000 2.04765 R43 2.63380 0.00000 0.00000 0.00000 0.00000 2.63380 R44 2.63594 0.00000 0.00000 0.00000 0.00000 2.63594 R45 2.61785 0.00000 0.00000 0.00000 0.00000 2.61785 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61717 0.00000 0.00000 0.00000 0.00000 2.61717 R48 2.62746 0.00000 0.00000 0.00000 0.00000 2.62746 R49 2.04688 0.00000 0.00000 0.00000 0.00000 2.04688 R50 2.61597 0.00000 0.00000 0.00000 0.00000 2.61597 R51 2.04730 0.00000 0.00000 0.00000 0.00000 2.04730 A1 1.56333 0.00000 0.00000 0.00000 0.00000 1.56332 A2 1.86064 0.00000 0.00000 0.00000 0.00000 1.86063 A3 1.91280 0.00000 0.00000 0.00000 0.00000 1.91279 A4 2.11298 0.00000 0.00000 0.00000 0.00000 2.11298 A5 2.25553 0.00000 0.00000 0.00000 0.00000 2.25553 A6 1.78837 0.00000 0.00000 0.00000 0.00000 1.78838 A7 1.78572 0.00000 0.00000 0.00000 0.00000 1.78572 A8 1.95767 0.00000 0.00000 0.00000 0.00000 1.95767 A9 2.00894 0.00000 0.00000 0.00000 0.00000 2.00893 A10 2.12277 0.00000 0.00000 0.00000 0.00000 2.12277 A11 2.15146 0.00000 0.00000 0.00000 0.00000 2.15146 A12 1.92894 0.00000 0.00000 0.00000 0.00000 1.92894 A13 2.14437 0.00000 0.00000 0.00000 0.00000 2.14437 A14 2.20985 0.00000 0.00000 0.00000 0.00000 2.20985 A15 1.95449 0.00000 0.00000 0.00000 0.00000 1.95449 A16 1.90064 0.00000 0.00000 0.00000 0.00000 1.90065 A17 1.86028 0.00000 0.00000 0.00000 0.00000 1.86028 A18 1.93133 0.00000 0.00000 0.00000 0.00000 1.93134 A19 1.91788 0.00000 0.00000 0.00000 0.00000 1.91787 A20 1.89709 0.00000 0.00000 0.00000 0.00000 1.89709 A21 1.91354 0.00000 0.00000 0.00000 0.00000 1.91354 A22 1.92945 0.00000 0.00000 0.00000 0.00000 1.92945 A23 1.86964 0.00000 0.00000 0.00000 0.00000 1.86964 A24 1.91501 0.00000 0.00000 0.00000 0.00000 1.91501 A25 1.90809 0.00000 0.00000 0.00000 0.00000 1.90809 A26 1.92754 0.00000 0.00000 0.00000 0.00000 1.92754 A27 1.94412 0.00000 0.00000 0.00000 0.00000 1.94412 A28 1.92663 0.00000 0.00000 0.00000 0.00000 1.92663 A29 1.88490 0.00000 0.00000 0.00000 0.00000 1.88490 A30 1.91484 0.00000 -0.00001 0.00000 -0.00001 1.91484 A31 1.90222 0.00000 0.00000 0.00000 0.00000 1.90223 A32 1.88995 0.00000 0.00000 0.00000 0.00000 1.88995 A33 1.92285 0.00000 0.00000 0.00000 0.00000 1.92285 A34 1.92531 0.00000 0.00000 0.00000 0.00000 1.92531 A35 1.92877 0.00000 0.00000 0.00000 0.00000 1.92877 A36 1.89867 0.00000 0.00000 0.00000 0.00000 1.89867 A37 1.89667 0.00000 0.00000 0.00000 0.00000 1.89667 A38 1.89083 0.00000 0.00000 0.00000 0.00000 1.89083 A39 1.98477 0.00000 0.00000 0.00000 0.00000 1.98477 A40 2.14638 0.00000 0.00000 0.00000 0.00000 2.14638 A41 2.15193 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2.04344 D51 -1.06626 0.00000 0.00001 0.00000 0.00001 -1.06626 D52 -2.13105 0.00000 0.00001 0.00000 0.00000 -2.13105 D53 1.04243 0.00000 0.00001 0.00000 0.00001 1.04244 D54 1.00703 0.00000 0.00001 0.00000 0.00001 1.00704 D55 3.10350 0.00000 0.00001 0.00000 0.00001 3.10351 D56 -1.08917 0.00000 0.00001 0.00001 0.00001 -1.08916 D57 -1.13156 0.00000 0.00001 0.00001 0.00001 -1.13155 D58 0.96491 0.00000 0.00000 0.00001 0.00001 0.96492 D59 3.05542 0.00000 0.00001 0.00001 0.00001 3.05544 D60 3.08499 0.00000 0.00001 0.00001 0.00002 3.08501 D61 -1.10172 0.00000 0.00001 0.00001 0.00001 -1.10171 D62 0.98879 0.00000 0.00001 0.00001 0.00002 0.98880 D63 2.36969 0.00000 0.00000 0.00000 0.00000 2.36968 D64 -0.78749 0.00000 0.00000 0.00000 -0.00001 -0.78750 D65 -1.76456 0.00000 0.00000 0.00000 0.00000 -1.76457 D66 1.36145 0.00000 0.00000 -0.00001 -0.00001 1.36144 D67 0.30966 0.00000 0.00000 0.00000 0.00000 0.30965 D68 -2.84752 0.00000 0.00000 -0.00001 -0.00001 -2.84753 D69 -0.01466 0.00000 0.00000 0.00000 0.00000 -0.01466 D70 3.13764 0.00000 0.00000 0.00000 -0.00001 3.13763 D71 3.10444 0.00000 0.00000 0.00000 0.00000 3.10445 D72 -0.02644 0.00000 0.00000 0.00000 -0.00001 -0.02645 D73 2.83197 0.00000 0.00000 0.00000 0.00000 2.83198 D74 -0.30741 0.00000 0.00000 0.00001 0.00001 -0.30740 D75 -0.32082 0.00000 0.00000 0.00001 0.00001 -0.32081 D76 2.82299 0.00000 0.00001 0.00001 0.00002 2.82301 D77 3.13258 0.00000 0.00001 0.00001 0.00001 3.13259 D78 -0.02755 0.00000 0.00001 0.00000 0.00001 -0.02754 D79 -0.01121 0.00000 0.00000 0.00000 0.00000 -0.01121 D80 3.11184 0.00000 0.00000 -0.00001 0.00000 3.11184 D81 -3.13622 0.00000 -0.00001 0.00000 -0.00001 -3.13623 D82 -0.00114 0.00000 -0.00001 -0.00001 -0.00001 -0.00115 D83 0.00754 0.00000 -0.00001 0.00000 0.00000 0.00754 D84 -3.14056 0.00000 0.00000 0.00000 0.00000 -3.14057 D85 0.00728 0.00000 0.00000 0.00000 0.00000 0.00728 D86 3.13921 0.00000 0.00000 -0.00001 -0.00001 3.13920 D87 -3.11603 0.00000 0.00000 0.00000 0.00000 -3.11602 D88 0.01591 0.00000 0.00000 0.00000 0.00000 0.01590 D89 3.13798 0.00000 -0.00001 0.00000 0.00000 3.13798 D90 0.00040 0.00000 0.00000 0.00000 0.00000 0.00040 D91 0.00603 0.00000 -0.00001 0.00001 0.00000 0.00604 D92 -3.13155 0.00000 0.00000 0.00001 0.00001 -3.13154 D93 3.14159 0.00000 0.00001 0.00000 0.00001 -3.14159 D94 0.00317 0.00000 0.00001 0.00000 0.00000 0.00317 D95 -0.00402 0.00000 0.00000 0.00000 0.00000 -0.00401 D96 3.14074 0.00000 0.00000 0.00000 0.00000 3.14074 D97 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00002 D98 -3.13507 0.00000 0.00000 0.00000 0.00000 -3.13507 D99 3.13840 0.00000 0.00000 0.00000 0.00000 3.13841 D100 0.00335 0.00000 0.00000 0.00000 0.00000 0.00335 D101 -3.10965 0.00000 0.00000 0.00001 0.00001 -3.10965 D102 0.02720 0.00000 0.00000 0.00000 0.00000 0.02720 D103 0.00176 0.00000 0.00000 0.00000 0.00000 0.00176 D104 3.13861 0.00000 0.00000 0.00000 0.00000 3.13861 D105 -0.02215 0.00000 0.00000 0.00000 0.00000 -0.02215 D106 3.10872 0.00000 0.00000 -0.00001 -0.00001 3.10871 D107 -3.13280 0.00000 0.00000 0.00000 0.00000 -3.13280 D108 -0.00194 0.00000 0.00000 0.00000 0.00000 -0.00194 D109 3.13917 0.00000 0.00000 0.00000 0.00000 3.13917 D110 -0.00043 0.00000 0.00000 0.00000 0.00000 -0.00043 D111 0.00235 0.00000 0.00000 0.00000 0.00001 0.00236 D112 -3.13725 0.00000 0.00000 0.00000 0.00000 -3.13725 D113 -3.14043 0.00000 0.00000 0.00000 0.00000 -3.14043 D114 0.00063 0.00000 0.00000 0.00000 0.00000 0.00062 D115 -0.00083 0.00000 0.00000 0.00000 0.00000 -0.00083 D116 3.14022 0.00000 0.00000 0.00000 0.00000 3.14022 D117 0.00069 0.00000 0.00000 0.00000 0.00000 0.00069 D118 3.14116 0.00000 0.00000 0.00000 0.00000 3.14116 D119 -3.14035 0.00000 0.00000 0.00000 0.00000 -3.14035 D120 0.00012 0.00000 0.00000 0.00000 0.00000 0.00012 D121 3.13176 0.00000 0.00000 0.00000 0.00000 3.13176 D122 0.00071 0.00000 0.00000 0.00000 0.00000 0.00071 D123 -0.00873 0.00000 0.00000 0.00000 0.00000 -0.00873 D124 -3.13978 0.00000 0.00000 0.00000 0.00000 -3.13978 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000065 0.000006 NO RMS Displacement 0.000014 0.000004 NO Predicted change in Energy=-7.227614D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992907 7.927678 6.677239 2 9 0 -2.007023 10.812342 2.835665 3 9 0 2.412022 9.469460 -0.000119 4 8 0 1.072980 8.393421 4.471201 5 7 0 1.117263 11.169685 5.084431 6 7 0 2.151782 10.906528 5.914726 7 7 0 2.699668 12.550834 4.462358 8 7 0 -0.511388 7.358179 6.486225 9 7 0 3.789804 4.281926 11.978612 10 6 0 3.071529 11.759302 5.503162 11 6 0 1.464079 12.145303 4.227283 12 6 0 -0.104879 10.396134 5.145312 13 6 0 -0.064486 9.169017 4.193427 14 6 0 -1.365203 8.319445 4.372160 15 6 0 -1.373774 7.104245 3.433530 16 6 0 -1.499386 7.859303 5.800357 17 6 0 -2.209270 7.235642 8.040530 18 6 0 -0.890951 7.007089 7.765325 19 6 0 2.997859 4.744269 11.268446 20 6 0 0.109681 6.428968 8.681394 21 6 0 -0.108404 6.398440 10.064218 22 6 0 0.832820 5.843608 10.916362 23 6 0 2.017518 5.316188 10.389628 24 6 0 2.251294 5.348945 9.010542 25 6 0 1.300608 5.902606 8.167343 26 6 0 0.062451 9.652385 2.751352 27 6 0 1.187973 9.325461 1.997126 28 6 0 1.313249 9.799695 0.701562 29 6 0 0.352932 10.600290 0.105809 30 6 0 -0.775606 10.932597 0.846870 31 6 0 -0.899271 10.457753 2.141298 32 1 0 4.042610 11.816619 5.974248 33 1 0 0.794608 12.524707 3.468805 34 1 0 0.904679 7.946521 5.320409 35 1 0 -2.219801 8.957041 4.135849 36 1 0 -2.757790 7.022020 8.945745 37 1 0 -1.011584 6.825552 10.485832 38 1 0 0.658230 5.825450 11.985915 39 1 0 3.170019 4.940464 8.605446 40 1 0 1.475433 5.924281 7.098190 41 1 0 1.961283 8.705434 2.430128 42 1 0 0.485434 10.953835 -0.909418 43 1 0 -1.558932 11.555876 0.432566 44 1 0 -0.946206 11.045165 4.900711 45 1 0 -0.210272 10.061429 6.177615 46 1 0 -0.494600 6.482327 3.614651 47 1 0 -2.270382 6.502890 3.599938 48 1 0 -1.365055 7.426658 2.389958 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.904177 0.000000 3 F 8.727971 5.419683 0.000000 4 O 4.649189 4.244123 4.789948 0.000000 5 N 5.471850 3.865980 5.515416 2.843528 0.000000 6 N 5.993563 5.175437 6.092478 3.092456 1.352358 7 N 7.660593 5.274602 5.430590 4.464333 2.190560 8 N 2.553185 5.243545 7.421354 2.764465 4.375512 9 N 9.348862 12.642904 13.126263 8.980353 10.105118 10 C 7.268919 5.814117 5.997035 4.048245 2.083780 11 C 6.607221 3.970130 5.092117 3.780089 1.344178 12 C 4.096436 3.020902 5.802497 2.419222 1.447659 13 C 4.035579 2.884005 4.879466 1.404471 2.488592 14 C 2.848911 2.997880 5.891246 2.441315 3.846275 15 C 3.717698 3.808994 5.631736 2.953869 5.045646 16 C 1.733263 4.215155 7.178945 2.944318 4.279956 17 C 1.718011 6.318569 9.539304 4.985351 5.939784 18 C 2.539612 6.326698 8.790622 4.078014 5.342969 19 C 8.191615 11.531789 12.233201 7.951353 9.113981 20 C 3.986078 7.607033 9.482301 4.744759 6.035541 21 C 4.704312 8.679820 10.820102 6.054540 7.004664 22 C 6.078626 9.902055 11.610781 6.935367 7.903126 23 C 6.760626 10.171873 11.196077 6.737158 7.951037 24 C 6.292520 9.279605 9.909415 5.591321 7.112059 25 C 4.975499 7.966976 8.981376 4.462895 6.105741 26 C 5.265209 2.373886 3.622781 2.358822 2.976253 27 C 6.429387 3.622424 2.346918 2.646312 3.596889 28 C 7.599747 4.074808 1.344884 4.030573 4.596175 29 C 7.843544 3.614756 2.351563 4.944227 5.069032 30 C 6.923812 2.342254 3.608203 4.795879 4.647159 31 C 5.599942 1.354619 4.065348 3.685063 3.638034 32 H 8.069484 6.888929 6.622767 4.774530 3.125373 33 H 6.765500 3.343978 4.897346 4.260260 2.133176 34 H 4.127047 4.781724 5.735804 0.974268 3.238775 35 H 2.848850 2.275499 6.230778 3.357460 4.114802 36 H 2.453897 7.229334 10.618164 6.047899 6.865049 37 H 4.432347 8.683919 11.343126 6.555868 7.251111 38 H 6.777330 10.756382 12.649886 7.952196 8.740826 39 H 7.114990 9.724767 9.754082 5.780352 7.444094 40 H 4.914964 7.361370 7.989462 3.627629 5.630078 41 H 6.571671 4.511205 2.587084 2.247757 3.718901 42 H 8.877717 4.500890 2.596523 5.987653 6.030923 43 H 7.363155 2.555095 4.506531 5.765298 5.380615 44 H 4.130831 2.333228 6.146436 3.360556 2.075371 45 H 3.541973 3.867921 6.737304 2.709398 2.045882 46 H 4.208328 4.652234 5.517063 2.615964 5.170076 47 H 3.467253 4.384615 6.609528 3.938436 5.954732 48 H 4.613209 3.474713 4.914451 3.348166 5.237588 6 7 8 9 10 6 N 0.000000 7 N 2.261260 0.000000 8 N 4.473238 6.431997 0.000000 9 N 9.129029 11.227524 7.624296 0.000000 10 C 1.320054 1.359440 5.759651 9.917586 0.000000 11 C 2.203398 1.321513 5.649942 11.283828 2.088243 12 C 2.438241 3.602033 3.345515 9.962233 3.475032 13 C 3.300554 4.376021 2.955635 9.967362 4.273121 14 C 4.630517 5.868216 2.474329 10.036621 5.726811 15 C 5.748324 6.878717 3.182316 10.375280 6.761187 16 C 4.757067 6.436828 1.302951 8.885043 6.015943 17 C 6.083849 8.071695 2.305143 7.760271 7.401930 18 C 5.280962 7.384798 1.379648 6.862053 6.588031 19 C 8.206802 10.361188 6.482051 1.159859 9.080452 20 C 5.645632 7.873089 2.463316 5.387461 6.876493 21 C 6.530664 8.781689 3.726329 4.831206 7.723603 22 C 7.238036 9.493480 4.871030 3.508700 8.325261 23 C 7.162029 9.377524 5.079532 2.595297 8.154888 24 C 6.362445 8.529609 4.247541 3.509271 7.353038 25 C 5.553198 7.738424 2.868480 4.832026 6.673447 26 C 3.993133 4.275916 4.420628 11.308285 4.589782 27 C 4.333162 4.331930 5.187488 11.482022 4.665153 28 C 5.394933 4.861534 6.538549 12.796521 5.476036 29 C 6.088773 5.318957 7.208886 13.881543 6.153494 30 C 5.852644 5.269533 6.681960 13.747365 6.096305 31 C 4.873303 4.766621 5.351280 12.526013 5.363153 32 H 2.099296 2.151366 6.393646 9.637837 1.080837 33 H 3.231557 2.148741 6.124007 12.220125 3.147828 34 H 3.266515 5.015769 1.926270 8.129260 4.389297 35 H 5.106431 6.101077 3.316520 10.930736 6.141692 36 H 6.955600 8.969526 3.347920 7.718639 8.262819 37 H 6.896104 9.101345 4.065802 5.634869 8.114228 38 H 8.056511 10.295735 5.827852 3.491314 9.113764 39 H 6.623496 8.677796 4.887658 3.492285 7.492023 40 H 5.165348 7.235853 2.525475 5.645543 6.256125 41 H 4.125957 4.411606 4.937724 10.681032 4.472391 42 H 7.024806 6.025713 8.283594 14.884036 6.961167 43 H 6.651702 5.946835 7.440753 14.657097 6.869752 44 H 3.262664 3.968828 4.036929 10.875103 4.124940 45 H 2.522420 4.196070 2.737421 9.113442 3.756045 46 H 5.645107 6.910046 3.002221 9.651617 6.643057 47 H 6.656260 7.875455 3.486578 10.576422 7.732279 48 H 6.074671 6.861049 4.184834 11.331557 6.938812 11 12 13 14 15 11 C 0.000000 12 C 2.522696 0.000000 13 C 3.346032 1.553554 0.000000 14 C 4.760568 2.549278 1.563836 0.000000 15 C 5.839154 3.921330 2.560266 1.535516 0.000000 16 C 5.443021 2.968037 2.521213 1.506481 2.487521 17 C 7.220742 4.774878 4.810223 3.917145 4.683990 18 C 6.668219 4.355227 4.256223 3.668891 4.359702 19 C 10.329848 8.891757 8.888884 8.909375 9.277207 20 C 7.372243 5.318676 5.261183 4.931398 5.495153 21 C 8.340800 6.338550 6.491858 6.137535 6.787145 22 C 9.211602 7.410114 7.553896 7.334007 7.902596 23 C 9.215074 7.603504 7.587617 7.528099 7.942626 24 C 8.348039 6.779799 6.569656 6.589196 6.879335 25 C 7.383905 5.594627 5.322117 5.229825 5.568234 26 C 3.218318 2.512410 1.526217 2.538098 3.003520 27 C 3.605737 3.567755 2.533153 3.629264 3.682337 28 C 4.237374 4.702525 3.806446 4.778968 4.684997 29 C 4.539632 5.064371 4.351023 5.133808 5.126166 30 C 4.232498 4.383408 3.849071 4.427624 4.658851 31 C 3.575554 3.107886 2.562994 3.125091 3.625056 32 H 3.131891 4.461679 5.200900 6.636366 7.615704 33 H 1.080476 2.854921 3.538894 4.813009 5.838196 34 H 4.374656 2.655272 1.924543 2.488094 3.075888 35 H 4.872817 2.750073 2.166479 1.092112 2.154499 36 H 8.144697 5.732877 5.869243 4.953816 5.683904 37 H 8.578933 6.487860 6.781090 6.303471 7.067093 38 H 10.039238 8.262406 8.510266 8.263387 8.882997 39 H 8.601642 7.243053 6.914376 7.064451 7.216420 40 H 6.851522 5.129191 4.619233 4.608391 4.789575 41 H 3.912757 3.807849 2.725412 3.871173 3.833175 42 H 5.363119 6.108949 5.433877 6.185461 6.094030 43 H 4.887321 5.066483 4.698355 5.102197 5.371880 44 H 2.733731 1.090368 2.190345 2.807930 4.226853 45 H 3.309045 1.090315 2.180517 2.761891 4.198652 46 H 6.023375 4.220509 2.781778 2.169510 1.092032 47 H 6.795335 4.715393 3.510903 2.171531 1.092348 48 H 5.800463 4.242382 2.824853 2.173980 1.092277 16 17 18 19 20 16 C 0.000000 17 C 2.431309 0.000000 18 C 2.226558 1.365993 0.000000 19 C 7.734899 6.613666 5.702198 0.000000 20 C 3.596572 2.537511 1.474677 4.227603 0.000000 21 C 4.716934 3.034775 2.503547 3.719585 1.400249 22 C 5.972915 4.411629 3.775462 2.453549 2.420880 23 C 6.316443 5.202720 4.266768 1.435438 2.792165 24 C 5.538482 4.939349 3.764799 2.453798 2.421011 25 C 4.155869 3.756635 2.486852 3.720115 1.399861 26 C 3.866641 6.243138 5.748608 10.259002 6.749670 27 C 4.882221 7.240948 6.555066 10.498590 7.364225 28 C 6.137895 8.534809 7.909102 11.834454 8.745747 29 C 6.585739 8.991414 8.551404 12.879949 9.539378 30 C 5.874183 8.214111 7.955371 12.694238 9.079987 31 C 4.527780 6.848287 6.598244 11.451478 7.747383 32 H 6.812071 8.021277 7.118958 8.895964 7.198844 33 H 5.697766 7.609084 7.193420 11.234943 8.049735 34 H 2.453057 4.195365 3.175600 7.072127 3.772427 35 H 2.120050 4.267302 4.329116 9.790065 5.699089 36 H 3.489712 1.079779 2.208778 6.611399 2.940065 37 H 4.822890 2.753566 2.729225 4.584742 2.161137 38 H 6.859519 5.077131 4.648615 2.675365 3.403675 39 H 6.179927 5.875689 4.633382 2.675762 3.403980 40 H 3.778655 4.023022 2.686507 4.593609 2.150935 41 H 4.904142 7.143557 6.283625 9.740697 6.905725 42 H 7.650930 10.059223 9.629247 13.898610 10.611281 43 H 6.517774 8.773169 8.654884 13.585972 9.854573 44 H 3.356350 5.095710 4.951275 9.788003 6.059516 45 H 2.579437 3.930842 3.509008 8.029997 4.423352 46 H 2.771817 4.805827 4.202447 8.590617 5.102928 47 H 2.697431 4.501057 4.416728 9.468534 5.611716 48 H 3.440356 5.716480 5.412520 10.249770 6.538531 21 22 23 24 25 21 C 0.000000 22 C 1.385600 0.000000 23 C 2.407634 1.399689 0.000000 24 C 2.789237 2.426707 1.399143 0.000000 25 C 2.414394 2.789160 2.407571 1.386120 0.000000 26 C 8.005958 9.042546 8.998230 7.904941 6.702748 27 C 8.679056 9.581346 9.337906 8.132117 7.056925 28 C 10.062255 10.964651 10.698432 9.472500 8.421718 29 C 10.818423 11.820506 11.681160 10.510693 9.378413 30 C 10.293845 11.396469 11.419712 10.343347 9.121446 31 C 8.937346 10.064403 10.147822 9.122088 7.867785 32 H 7.957100 8.390715 8.114936 7.366051 6.877775 33 H 9.046881 10.005231 10.067574 9.182829 8.135386 34 H 5.091819 5.978469 5.818423 4.709337 3.526950 35 H 6.793379 8.061471 8.385728 7.534698 6.162450 36 H 2.942632 4.261979 5.272403 5.281505 4.281307 37 H 1.084398 2.133400 3.385690 3.873399 3.401978 38 H 2.146850 1.083862 2.157579 3.408483 3.872996 39 H 3.873211 3.408592 2.157019 1.083982 2.147639 40 H 3.395687 3.872711 3.390751 2.142442 1.083568 41 H 8.239245 9.026607 8.651230 7.392697 6.419343 42 H 11.896426 12.887364 12.720015 11.529903 10.419549 43 H 11.021430 12.176225 12.282825 11.252799 9.998160 44 H 6.996841 8.149183 8.469537 7.717619 6.493456 45 H 5.341680 6.429134 6.724687 6.024308 4.851554 46 H 6.461663 7.448824 7.319216 6.159555 4.928067 47 H 6.817035 7.974620 8.117526 7.145052 5.828678 48 H 7.844149 8.946298 8.938154 7.824768 6.542680 26 27 28 29 30 26 C 0.000000 27 C 1.393748 0.000000 28 C 2.405792 1.385308 0.000000 29 C 2.825208 2.428901 1.384949 0.000000 30 C 2.443017 2.785968 2.380735 1.390394 0.000000 31 C 1.394881 2.378961 2.720501 2.394064 1.384310 32 H 5.559913 5.492934 6.270456 7.037880 7.091312 33 H 3.049758 3.543409 3.918203 3.899768 3.446002 34 H 3.196775 3.609146 4.993489 5.876986 5.634940 35 H 2.758444 4.040147 4.998683 5.055733 4.099500 36 H 7.296786 8.316140 9.604967 10.031205 9.209421 37 H 8.304620 9.118428 10.487246 11.129035 10.480128 38 H 10.013867 10.597481 11.981665 12.807389 12.337632 39 H 8.132011 8.174754 9.462088 10.593084 10.567361 40 H 5.898329 6.137713 7.480775 8.486369 8.320421 41 H 2.146034 1.081635 2.145996 3.402901 3.867496 42 H 3.908187 3.404873 2.147690 1.083161 2.162226 43 H 3.410122 3.868861 3.377271 2.162207 1.083386 44 H 2.752629 3.992857 4.928406 4.987660 4.058990 45 H 3.461354 4.469141 5.690060 6.121633 5.430965 46 H 3.332396 3.678431 4.770675 5.476122 5.248284 47 H 4.010179 4.743009 5.666738 5.989942 5.425499 48 H 2.668753 3.205888 3.956678 4.270920 3.875587 31 32 33 34 35 31 C 0.000000 32 H 6.400017 0.000000 33 H 2.983924 4.162710 0.000000 34 H 4.434779 5.025115 4.939670 0.000000 35 H 2.823857 7.125637 4.718034 3.490946 0.000000 36 H 7.845945 8.835351 8.537914 5.235594 5.212374 37 H 9.101469 8.414869 9.218534 5.622298 6.806271 38 H 10.990929 9.137192 10.836965 6.999190 8.928240 39 H 9.422569 7.413914 9.463002 4.995960 8.072196 40 H 7.124772 6.524822 7.563173 2.752403 5.623865 41 H 3.367019 5.154821 4.126357 3.169555 4.522638 42 H 3.386795 7.796330 4.661766 6.930400 6.063019 43 H 2.135601 7.883877 3.961885 6.556511 4.572198 44 H 2.821633 5.161000 2.696262 3.633664 2.562678 45 H 4.113836 4.605330 3.796732 2.539833 3.070291 46 H 4.258937 7.389767 6.180104 2.647915 3.061401 47 H 4.432665 8.586439 6.758227 3.889100 2.512492 48 H 3.076738 7.833373 5.640758 3.742925 2.474024 36 37 38 39 40 36 H 0.000000 37 H 2.336601 0.000000 38 H 4.726903 2.457384 0.000000 39 H 6.291868 4.957340 4.303470 0.000000 40 H 4.747491 4.298100 4.956556 2.472112 0.000000 41 H 8.219294 8.790123 10.065054 7.332843 5.455425 42 H 11.095130 12.212105 13.878754 11.571528 9.507803 43 H 9.719430 11.124015 13.085621 11.529208 9.238657 44 H 5.985803 7.000214 8.945377 8.242315 6.075913 45 H 4.836362 5.447360 7.241143 6.598864 4.561256 46 H 5.816687 6.899145 8.475763 6.380816 4.040729 47 H 5.393024 7.007440 8.908440 7.556074 5.157876 48 H 6.714296 8.125850 9.936797 8.085812 5.700260 41 42 43 44 45 41 H 0.000000 42 H 4.287891 0.000000 43 H 4.950474 2.518493 0.000000 44 H 4.475669 5.984608 4.538786 0.000000 45 H 4.538505 7.176799 6.087516 1.771954 0.000000 46 H 3.518049 6.435997 6.082711 4.762079 4.411303 47 H 4.911889 6.909395 6.005920 4.906905 4.853006 48 H 3.563904 5.172154 4.573774 4.424127 4.756247 46 47 48 46 H 0.000000 47 H 1.775962 0.000000 48 H 1.774635 1.771163 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2319124 0.0729733 0.0655469 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.4770343499 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4345781270 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-13308.chk" B after Tr= -0.000009 -0.000001 0.000005 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 9.99D-15 for 3661. Iteration 1 A*A^-1 deviation from orthogonality is 2.60D-15 for 2953 902. Iteration 1 A^-1*A deviation from unit magnitude is 9.99D-15 for 3661. Iteration 1 A^-1*A deviation from orthogonality is 2.02D-15 for 3654 3476. Error on total polarization charges = 0.01037 SCF Done: E(RwB97XD) = -1794.99735037 A.U. after 4 cycles NFock= 4 Conv=0.35D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000629 0.000001712 0.000000911 2 9 0.000000407 0.000001884 0.000001202 3 9 -0.000001520 -0.000000429 -0.000000683 4 8 -0.000000524 -0.000000193 -0.000000146 5 7 0.000001982 -0.000000372 0.000000491 6 7 0.000001593 -0.000000778 -0.000000402 7 7 0.000002573 -0.000000907 0.000000145 8 7 -0.000000431 0.000000746 -0.000000131 9 7 -0.000000328 -0.000003194 -0.000002279 10 6 0.000001808 -0.000002554 -0.000001106 11 6 0.000001459 -0.000000978 -0.000000107 12 6 0.000001307 -0.000000125 0.000000557 13 6 0.000000026 0.000000815 0.000000382 14 6 -0.000000473 0.000000895 0.000001281 15 6 -0.000001571 0.000001363 0.000000404 16 6 -0.000000889 0.000001239 0.000000274 17 6 0.000000181 0.000001315 0.000001134 18 6 -0.000000537 0.000000414 0.000000382 19 6 0.000000266 -0.000002140 -0.000001340 20 6 0.000000280 -0.000000218 0.000000091 21 6 0.000000366 0.000000057 -0.000000189 22 6 0.000001012 -0.000001264 -0.000000568 23 6 -0.000000296 -0.000002042 -0.000001170 24 6 -0.000000429 -0.000001774 -0.000000843 25 6 -0.000000660 -0.000001319 -0.000000813 26 6 0.000000210 0.000000095 0.000000507 27 6 -0.000000439 0.000000041 -0.000000548 28 6 -0.000001456 -0.000000199 0.000000146 29 6 -0.000000479 0.000000554 0.000000007 30 6 -0.000000312 0.000001498 0.000000622 31 6 -0.000000888 0.000001749 0.000000817 32 1 0.000002320 -0.000002262 -0.000000853 33 1 0.000001423 0.000000203 0.000000044 34 1 -0.000000384 -0.000000396 -0.000000532 35 1 -0.000000288 0.000001820 0.000001105 36 1 0.000000674 0.000001426 0.000001072 37 1 0.000000719 0.000000119 0.000000118 38 1 0.000000826 -0.000001282 -0.000000561 39 1 -0.000001226 -0.000002198 -0.000001586 40 1 -0.000001063 -0.000000827 -0.000000983 41 1 -0.000001149 -0.000000534 -0.000000586 42 1 -0.000001031 0.000000814 0.000000300 43 1 -0.000000121 0.000001912 0.000001181 44 1 0.000001325 0.000000938 0.000000758 45 1 0.000001264 0.000000332 0.000000318 46 1 -0.000002083 0.000000760 0.000000002 47 1 -0.000002107 0.000001810 0.000000710 48 1 -0.000001967 0.000001472 0.000000465 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003194 RMS 0.000001110 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS 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 0.000000158 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 43 42 45 44 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 DE= -4.46D-11 DEPred=-7.23D-11 R= 6.17D-01 Trust test= 6.17D-01 RLast= 9.01D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 -1 -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 ITU= 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 0 0 -1 0 -1 ITU= 0 -1 0 -1 -1 -1 0 -1 -1 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 ITU= 0 0 -1 0 -1 -1 0 0 -1 -1 -1 -1 0 0 -1 0 -1 0 0 -1 ITU= 0 -1 0 -1 0 -1 0 1 -1 0 0 0 0 0 -1 0 0 -1 -1 0 Eigenvalues --- 0.00000 0.00183 0.00385 0.00558 0.00810 Eigenvalues --- 0.00903 0.00925 0.01042 0.01168 0.01641 Eigenvalues --- 0.01739 0.01815 0.01926 0.02003 0.02013 Eigenvalues --- 0.02076 0.02140 0.02162 0.02172 0.02193 Eigenvalues --- 0.02235 0.02255 0.02268 0.02361 0.02407 Eigenvalues --- 0.02479 0.02603 0.02671 0.02743 0.02956 Eigenvalues --- 0.03050 0.03710 0.04281 0.04405 0.04735 Eigenvalues --- 0.04983 0.05301 0.05410 0.05511 0.05625 Eigenvalues --- 0.05963 0.06320 0.06555 0.07310 0.07718 Eigenvalues --- 0.07868 0.08858 0.09296 0.09380 0.11136 Eigenvalues --- 0.12097 0.13282 0.13936 0.14461 0.14715 Eigenvalues --- 0.15052 0.15305 0.15630 0.15703 0.15769 Eigenvalues --- 0.15931 0.16006 0.16023 0.16275 0.17095 Eigenvalues --- 0.17227 0.19007 0.19670 0.20195 0.21065 Eigenvalues --- 0.21677 0.21960 0.22120 0.22384 0.22459 Eigenvalues --- 0.22841 0.23208 0.23629 0.24378 0.24400 Eigenvalues --- 0.25019 0.25182 0.26440 0.27129 0.28295 Eigenvalues --- 0.29135 0.29818 0.30193 0.30469 0.31137 Eigenvalues --- 0.32247 0.32907 0.33348 0.33860 0.34171 Eigenvalues --- 0.34466 0.34602 0.34724 0.35189 0.35386 Eigenvalues --- 0.35481 0.35525 0.35592 0.35623 0.35758 Eigenvalues --- 0.35885 0.36302 0.36526 0.36809 0.37436 Eigenvalues --- 0.37904 0.39469 0.40147 0.41063 0.42226 Eigenvalues --- 0.42437 0.42990 0.43601 0.44967 0.45478 Eigenvalues --- 0.46151 0.46312 0.47256 0.47746 0.48251 Eigenvalues --- 0.48529 0.49514 0.50106 0.50699 0.51261 Eigenvalues --- 0.52717 0.53332 0.53670 0.56705 0.59072 Eigenvalues --- 0.62858 0.63607 1.26245 Eigenvalue 1 is 3.88D-07 Eigenvector: D60 D105 D19 D76 D61 1 -0.19536 0.19316 -0.17985 0.17860 -0.16464 D18 D63 D48 D62 D54 1 -0.16301 -0.16118 0.15915 -0.15360 -0.14895 En-DIIS/RFO-DIIS IScMMF= 0 using points: 135 134 133 132 131 RFO step: Lambda=-1.33599151D-11. DidBck=T Rises=F RFO-DIIS coefs: 0.12406 0.10447 0.62255 0.14617 0.00275 Iteration 1 RMS(Cart)= 0.00001575 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27539 0.00000 0.00000 0.00000 0.00000 3.27539 R2 3.24657 0.00000 0.00000 0.00000 0.00000 3.24657 R3 2.55986 0.00000 0.00000 0.00000 0.00000 2.55986 R4 2.54146 0.00000 0.00000 0.00000 0.00000 2.54146 R5 2.65406 0.00000 0.00000 0.00000 0.00000 2.65406 R6 1.84110 0.00000 0.00000 0.00000 0.00000 1.84110 R7 2.55559 0.00000 0.00000 0.00000 -0.00001 2.55558 R8 2.54013 0.00000 0.00000 0.00000 0.00000 2.54013 R9 2.73568 0.00000 0.00000 -0.00001 -0.00001 2.73567 R10 2.49454 0.00000 0.00000 0.00000 0.00000 2.49454 R11 2.56897 0.00000 0.00000 0.00000 0.00000 2.56897 R12 2.49730 0.00000 0.00000 0.00000 0.00000 2.49730 R13 2.46222 0.00000 0.00000 0.00000 0.00000 2.46222 R14 2.60716 0.00000 0.00000 0.00000 0.00000 2.60716 R15 2.19182 0.00000 0.00000 0.00000 0.00000 2.19181 R16 2.04249 0.00000 0.00000 0.00000 0.00000 2.04249 R17 2.04180 0.00000 0.00000 0.00000 0.00000 2.04181 R18 2.93579 0.00000 0.00000 0.00000 0.00000 2.93579 R19 2.06050 0.00000 0.00000 0.00000 0.00000 2.06050 R20 2.06040 0.00000 0.00000 0.00000 0.00000 2.06040 R21 2.95522 0.00000 0.00000 0.00000 0.00000 2.95523 R22 2.88413 0.00000 0.00000 0.00000 0.00000 2.88413 R23 2.90171 0.00000 0.00000 0.00000 0.00000 2.90171 R24 2.84684 0.00000 0.00000 0.00000 0.00000 2.84684 R25 2.06379 0.00000 0.00000 0.00000 0.00000 2.06379 R26 2.06364 0.00000 0.00000 0.00000 0.00000 2.06364 R27 2.06424 0.00000 0.00000 0.00000 0.00000 2.06424 R28 2.06410 0.00000 0.00000 0.00000 0.00000 2.06411 R29 2.58135 0.00000 0.00000 0.00000 0.00000 2.58135 R30 2.04049 0.00000 0.00000 0.00000 0.00000 2.04049 R31 2.78674 0.00000 0.00000 0.00000 0.00000 2.78674 R32 2.71258 0.00000 0.00000 0.00000 0.00000 2.71259 R33 2.64609 0.00000 0.00000 0.00000 0.00000 2.64609 R34 2.64535 0.00000 0.00000 0.00000 0.00000 2.64536 R35 2.61841 0.00000 0.00000 0.00000 0.00000 2.61841 R36 2.04921 0.00000 0.00000 0.00000 0.00000 2.04922 R37 2.64503 0.00000 0.00000 0.00000 0.00000 2.64503 R38 2.04820 0.00000 0.00000 0.00000 0.00000 2.04820 R39 2.64400 0.00000 0.00000 0.00000 0.00000 2.64400 R40 2.61939 0.00000 0.00000 0.00000 0.00000 2.61939 R41 2.04843 0.00000 0.00000 0.00000 0.00000 2.04843 R42 2.04765 0.00000 0.00000 0.00000 0.00000 2.04765 R43 2.63380 0.00000 0.00000 0.00000 0.00000 2.63380 R44 2.63594 0.00000 0.00000 0.00000 0.00000 2.63594 R45 2.61785 0.00000 0.00000 0.00000 0.00000 2.61785 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61717 0.00000 0.00000 0.00000 0.00000 2.61717 R48 2.62746 0.00000 0.00000 0.00000 0.00000 2.62746 R49 2.04688 0.00000 0.00000 0.00000 0.00000 2.04688 R50 2.61597 0.00000 0.00000 0.00000 0.00000 2.61597 R51 2.04730 0.00000 0.00000 0.00000 0.00000 2.04730 A1 1.56332 0.00000 0.00000 0.00000 0.00000 1.56333 A2 1.86063 0.00000 0.00000 0.00000 0.00000 1.86063 A3 1.91279 0.00000 0.00000 0.00000 0.00000 1.91280 A4 2.11298 0.00000 0.00000 0.00000 0.00000 2.11298 A5 2.25553 0.00000 0.00000 0.00000 0.00000 2.25553 A6 1.78838 0.00000 0.00000 0.00000 0.00000 1.78838 A7 1.78572 0.00000 0.00000 0.00000 0.00000 1.78572 A8 1.95767 0.00000 0.00000 0.00000 0.00000 1.95767 A9 2.00893 0.00000 0.00000 0.00000 0.00000 2.00893 A10 2.12277 0.00000 0.00000 0.00000 0.00000 2.12277 A11 2.15146 0.00000 0.00000 0.00000 0.00000 2.15146 A12 1.92894 0.00000 0.00000 0.00000 0.00000 1.92893 A13 2.14437 0.00000 0.00000 0.00000 0.00000 2.14437 A14 2.20985 0.00000 0.00000 0.00000 0.00000 2.20985 A15 1.95449 0.00000 0.00000 0.00000 0.00000 1.95450 A16 1.90065 0.00000 0.00000 0.00000 0.00000 1.90065 A17 1.86028 0.00000 0.00000 0.00000 0.00000 1.86028 A18 1.93134 0.00000 0.00000 0.00000 -0.00001 1.93133 A19 1.91787 0.00000 0.00000 0.00000 0.00000 1.91788 A20 1.89709 0.00000 0.00000 0.00000 0.00000 1.89709 A21 1.91354 0.00000 0.00000 0.00000 0.00000 1.91354 A22 1.92945 0.00000 0.00000 -0.00001 -0.00001 1.92944 A23 1.86964 0.00000 0.00000 0.00000 0.00000 1.86964 A24 1.91501 0.00000 0.00000 0.00000 0.00000 1.91501 A25 1.90809 0.00000 0.00000 0.00000 0.00000 1.90809 A26 1.92754 0.00000 0.00000 0.00000 0.00000 1.92754 A27 1.94412 0.00000 0.00000 0.00000 0.00000 1.94412 A28 1.92663 0.00000 0.00000 0.00000 0.00000 1.92663 A29 1.88490 0.00000 0.00000 0.00001 0.00001 1.88490 A30 1.91484 0.00000 0.00000 0.00000 0.00000 1.91484 A31 1.90223 0.00000 0.00000 0.00000 0.00000 1.90222 A32 1.88995 0.00000 0.00000 0.00000 0.00000 1.88994 A33 1.92285 0.00000 0.00000 0.00000 0.00000 1.92285 A34 1.92531 0.00000 0.00000 0.00000 0.00000 1.92531 A35 1.92877 0.00000 0.00000 0.00000 0.00000 1.92877 A36 1.89867 0.00000 0.00000 0.00000 0.00000 1.89867 A37 1.89667 0.00000 0.00000 0.00000 0.00000 1.89667 A38 1.89083 0.00000 0.00000 0.00000 0.00000 1.89083 A39 1.98477 0.00000 0.00000 0.00000 0.00000 1.98477 A40 2.14638 0.00000 0.00000 0.00000 0.00000 2.14638 A41 2.15194 0.00000 0.00000 0.00000 0.00000 2.15193 A42 1.92595 0.00000 0.00000 0.00000 0.00000 1.92595 A43 2.10973 0.00000 0.00000 0.00000 0.00000 2.10973 A44 2.24729 0.00000 0.00000 0.00000 0.00000 2.24729 A45 1.99295 0.00000 0.00000 0.00000 0.00000 1.99295 A46 2.08175 0.00000 0.00000 0.00000 0.00000 2.08175 A47 2.20844 0.00000 0.00000 0.00000 0.00000 2.20844 A48 2.11336 0.00000 0.00000 0.00000 0.00000 2.11336 A49 2.09043 0.00000 0.00000 0.00000 0.00000 2.09043 A50 2.07939 0.00000 0.00000 0.00000 0.00000 2.07939 A51 2.10631 0.00000 0.00000 0.00000 0.00000 2.10631 A52 2.10029 0.00000 0.00000 0.00000 0.00000 2.10029 A53 2.07645 0.00000 0.00000 0.00000 0.00000 2.07644 A54 2.08794 0.00000 0.00000 0.00000 0.00000 2.08794 A55 2.09921 0.00000 0.00000 0.00000 0.00000 2.09921 A56 2.09599 0.00000 0.00000 0.00000 0.00000 2.09599 A57 2.09185 0.00000 0.00000 0.00000 0.00000 2.09184 A58 2.09286 0.00000 0.00000 0.00001 0.00001 2.09287 A59 2.09847 0.00000 0.00000 0.00000 0.00000 2.09847 A60 2.08788 0.00000 0.00000 0.00000 0.00000 2.08789 A61 2.09572 0.00000 0.00000 0.00000 0.00000 2.09572 A62 2.09958 0.00000 0.00000 0.00000 0.00000 2.09958 A63 2.10633 0.00000 0.00000 0.00000 0.00000 2.10633 A64 2.08526 0.00000 0.00000 0.00000 0.00000 2.08526 A65 2.09157 0.00000 0.00000 0.00000 0.00000 2.09157 A66 2.09924 0.00000 0.00000 0.00000 0.00000 2.09924 A67 2.13976 0.00000 0.00000 0.00000 0.00000 2.13976 A68 2.04377 0.00000 0.00000 0.00000 0.00000 2.04377 A69 2.09304 0.00000 0.00000 0.00000 0.00000 2.09304 A70 2.08884 0.00000 0.00000 0.00000 0.00000 2.08884 A71 2.10130 0.00000 0.00000 0.00000 0.00000 2.10130 A72 2.06891 0.00000 0.00000 0.00000 0.00000 2.06891 A73 2.07604 0.00000 0.00000 0.00000 0.00000 2.07603 A74 2.13824 0.00000 0.00000 0.00000 0.00000 2.13824 A75 2.06201 0.00000 0.00000 0.00000 0.00000 2.06201 A76 2.10255 0.00000 0.00000 0.00000 0.00000 2.10255 A77 2.11863 0.00000 0.00000 0.00000 0.00000 2.11863 A78 2.08163 0.00000 0.00000 0.00000 0.00000 2.08163 A79 2.11828 0.00000 0.00000 0.00000 0.00000 2.11828 A80 2.08327 0.00000 0.00000 0.00000 0.00000 2.08327 A81 2.08377 0.00000 0.00000 0.00000 0.00000 2.08377 A82 2.05169 0.00000 0.00000 0.00000 0.00000 2.05169 A83 2.14768 0.00000 0.00000 0.00000 0.00000 2.14768 A84 3.14149 0.00000 0.00000 -0.00001 0.00000 3.14149 A85 3.14189 0.00000 0.00000 0.00000 0.00000 3.14189 D1 0.00025 0.00000 0.00000 0.00000 0.00000 0.00026 D2 3.12761 0.00000 0.00000 0.00000 0.00000 3.12762 D3 0.00807 0.00000 0.00000 0.00000 0.00000 0.00807 D4 -3.11309 0.00000 0.00000 0.00001 0.00001 -3.11308 D5 1.26434 0.00000 0.00001 0.00000 0.00001 1.26434 D6 -0.84911 0.00000 0.00001 0.00000 0.00001 -0.84910 D7 -2.95013 0.00000 0.00001 0.00000 0.00001 -2.95013 D8 0.00508 0.00000 0.00000 0.00001 0.00000 0.00509 D9 3.08667 0.00000 0.00000 0.00001 0.00000 3.08667 D10 -0.00609 0.00000 0.00000 0.00000 0.00000 -0.00609 D11 -3.14016 0.00000 0.00000 0.00000 0.00000 -3.14015 D12 -3.08131 0.00000 0.00000 0.00000 -0.00001 -3.08132 D13 0.06780 0.00000 0.00000 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0.00001 -0.00001 0.00000 3.10871 D107 -3.13280 0.00000 0.00000 0.00000 0.00000 -3.13280 D108 -0.00194 0.00000 0.00000 0.00000 0.00001 -0.00193 D109 3.13917 0.00000 0.00000 0.00000 0.00000 3.13917 D110 -0.00043 0.00000 0.00000 0.00000 0.00000 -0.00043 D111 0.00236 0.00000 0.00000 0.00000 0.00000 0.00235 D112 -3.13725 0.00000 0.00000 0.00000 0.00000 -3.13725 D113 -3.14043 0.00000 0.00000 0.00000 0.00000 -3.14042 D114 0.00062 0.00000 0.00000 0.00000 0.00000 0.00062 D115 -0.00083 0.00000 0.00000 0.00000 0.00000 -0.00083 D116 3.14022 0.00000 0.00000 0.00001 0.00001 3.14022 D117 0.00069 0.00000 0.00000 0.00000 0.00000 0.00069 D118 3.14116 0.00000 0.00000 0.00000 0.00000 3.14116 D119 -3.14035 0.00000 0.00000 0.00000 0.00000 -3.14036 D120 0.00012 0.00000 0.00000 0.00000 0.00000 0.00012 D121 3.13176 0.00000 0.00000 0.00001 0.00001 3.13177 D122 0.00071 0.00000 0.00000 0.00000 0.00000 0.00071 D123 -0.00873 0.00000 0.00000 0.00000 0.00000 -0.00873 D124 -3.13978 0.00000 0.00000 -0.00001 -0.00001 -3.13979 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000053 0.000006 NO RMS Displacement 0.000016 0.000004 NO Predicted change in Energy=-2.444270D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992913 7.927664 6.677248 2 9 0 -2.007021 10.812338 2.835644 3 9 0 2.412040 9.469446 -0.000109 4 8 0 1.072971 8.393425 4.471214 5 7 0 1.117257 11.169697 5.084428 6 7 0 2.151774 10.906543 5.914722 7 7 0 2.699657 12.550853 4.462359 8 7 0 -0.511390 7.358194 6.486234 9 7 0 3.789804 4.281904 11.978606 10 6 0 3.071519 11.759321 5.503162 11 6 0 1.464069 12.145316 4.227279 12 6 0 -0.104881 10.396146 5.145308 13 6 0 -0.064489 9.169025 4.193430 14 6 0 -1.365209 8.319455 4.372169 15 6 0 -1.373787 7.104257 3.433535 16 6 0 -1.499391 7.859309 5.800366 17 6 0 -2.209269 7.235634 8.040538 18 6 0 -0.890950 7.007096 7.765332 19 6 0 2.997865 4.744250 11.268439 20 6 0 0.109688 6.428975 8.681396 21 6 0 -0.108391 6.398442 10.064222 22 6 0 0.832832 5.843600 10.916359 23 6 0 2.017525 5.316172 10.389621 24 6 0 2.251294 5.348933 9.010535 25 6 0 1.300609 5.902603 8.167340 26 6 0 0.062456 9.652382 2.751351 27 6 0 1.187982 9.325455 1.997132 28 6 0 1.313265 9.799682 0.701567 29 6 0 0.352949 10.600272 0.105803 30 6 0 -0.775591 10.932585 0.846857 31 6 0 -0.899263 10.457749 2.141288 32 1 0 4.042598 11.816648 5.974253 33 1 0 0.794594 12.524722 3.468802 34 1 0 0.904662 7.946526 5.320419 35 1 0 -2.219810 8.957049 4.135862 36 1 0 -2.757792 7.021996 8.945748 37 1 0 -1.011568 6.825558 10.485843 38 1 0 0.658244 5.825439 11.985913 39 1 0 3.170011 4.940443 8.605430 40 1 0 1.475428 5.924272 7.098186 41 1 0 1.961291 8.705432 2.430142 42 1 0 0.485455 10.953807 -0.909428 43 1 0 -1.558918 11.555857 0.432542 44 1 0 -0.946207 11.045175 4.900698 45 1 0 -0.210278 10.061451 6.177614 46 1 0 -0.494619 6.482331 3.614656 47 1 0 -2.270400 6.502909 3.599943 48 1 0 -1.365065 7.426669 2.389962 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.904207 0.000000 3 F 8.727984 5.419682 0.000000 4 O 4.649186 4.244123 4.789953 0.000000 5 N 5.471869 3.865987 5.515418 2.843533 0.000000 6 N 5.993578 5.175440 6.092471 3.092458 1.352355 7 N 7.660611 5.274605 5.430599 4.464346 2.190559 8 N 2.553182 5.243552 7.421352 2.764454 4.375512 9 N 9.348862 12.642924 13.126250 8.980352 10.105141 10 C 7.268935 5.814121 5.997035 4.048255 2.083778 11 C 6.607240 3.970132 5.092125 3.780099 1.344178 12 C 4.096459 3.020911 5.802498 2.419222 1.447656 13 C 4.035591 2.884007 4.879469 1.404470 2.488591 14 C 2.848914 2.997882 5.891256 2.441312 3.846274 15 C 3.717693 3.808979 5.631742 2.953871 5.045646 16 C 1.733263 4.215169 7.178951 2.944312 4.279963 17 C 1.718011 6.318595 9.539309 4.985345 5.939799 18 C 2.539610 6.326714 8.790619 4.078003 5.342975 19 C 8.191616 11.531809 12.233186 7.951350 9.114002 20 C 3.986077 7.607046 9.482290 4.744746 6.035546 21 C 4.704315 8.679839 10.820092 6.054528 7.004672 22 C 6.078627 9.902075 11.610767 6.935356 7.903140 23 C 6.760628 10.171892 11.196062 6.737151 7.951056 24 C 6.292518 9.279618 9.909398 5.591316 7.112077 25 C 4.975497 7.966988 8.981362 4.462887 6.105754 26 C 5.265225 2.373887 3.622781 2.358822 2.976256 27 C 6.429400 3.622426 2.346918 2.646316 3.596891 28 C 7.599762 4.074808 1.344883 4.030576 4.596176 29 C 7.843565 3.614756 2.351561 4.944230 5.069036 30 C 6.923837 2.342254 3.608202 4.795881 4.647162 31 C 5.599967 1.354619 4.065348 3.685064 3.638035 32 H 8.069499 6.888933 6.622769 4.774543 3.125372 33 H 6.765521 3.343980 4.897365 4.260275 2.133179 34 H 4.127036 4.781724 5.735808 0.974268 3.238784 35 H 2.848853 2.275510 6.230798 3.357461 4.114804 36 H 2.453896 7.229365 10.618169 6.047893 6.865072 37 H 4.432354 8.683944 11.343122 6.555858 7.251118 38 H 6.777332 10.756404 12.649874 7.952186 8.740839 39 H 7.114985 9.724775 9.754060 5.780347 7.444115 40 H 4.914961 7.361380 7.989449 3.627626 5.630097 41 H 6.571679 4.511207 2.587085 2.247762 3.718902 42 H 8.877738 4.500890 2.596521 5.987657 6.030928 43 H 7.363184 2.555096 4.506529 5.765300 5.380621 44 H 4.130861 2.333236 6.146434 3.360553 2.075367 45 H 3.541996 3.867930 6.737305 2.709399 2.045877 46 H 4.208316 4.652224 5.517069 2.615972 5.170085 47 H 3.467240 4.384597 6.609535 3.938438 5.954731 48 H 4.613209 3.474693 4.914458 3.348170 5.237588 6 7 8 9 10 6 N 0.000000 7 N 2.261258 0.000000 8 N 4.473237 6.431998 0.000000 9 N 9.129056 11.227551 7.624302 0.000000 10 C 1.320054 1.359439 5.759652 9.917615 0.000000 11 C 2.203398 1.321514 5.649942 11.283854 2.088244 12 C 2.438236 3.602029 3.345517 9.962254 3.475028 13 C 3.300551 4.376023 2.955635 9.967371 4.273122 14 C 4.630514 5.868218 2.474328 10.036626 5.726812 15 C 5.748326 6.878722 3.182323 10.375287 6.761192 16 C 4.757071 6.436835 1.302950 8.885048 6.015949 17 C 6.083861 8.071708 2.305142 7.760270 7.401942 18 C 5.280967 7.384804 1.379648 6.862056 6.588036 19 C 8.206827 10.361211 6.482056 1.159858 9.080477 20 C 5.645637 7.873093 2.463315 5.387464 6.876497 21 C 6.530671 8.781694 3.726329 4.831204 7.723608 22 C 7.238050 9.493492 4.871030 3.508696 8.325273 23 C 7.162052 9.377545 5.079536 2.595296 8.154910 24 C 6.362467 8.529629 4.247545 3.509275 7.353061 25 C 5.553214 7.738439 2.868484 4.832030 6.673464 26 C 3.993130 4.275922 4.420628 11.308289 4.589784 27 C 4.333156 4.331938 5.187486 11.482017 4.665153 28 C 5.394926 4.861541 6.538547 12.796513 5.476035 29 C 6.088770 5.318964 7.208887 13.881542 6.153495 30 C 5.852641 5.269534 6.681964 13.747372 6.096304 31 C 4.873300 4.766621 5.351284 12.526023 5.363152 32 H 2.099297 2.151365 6.393648 9.637869 1.080837 33 H 3.231558 2.148744 6.124010 12.220151 3.147832 34 H 3.266525 5.015785 1.926255 8.129265 4.389314 35 H 5.106429 6.101080 3.316517 10.930740 6.141694 36 H 6.955620 8.969547 3.347919 7.718637 8.262839 37 H 6.896109 9.101349 4.065803 5.634864 8.114230 38 H 8.056526 10.295748 5.827852 3.491307 9.113776 39 H 6.623524 8.677823 4.887661 3.492296 7.492054 40 H 5.165371 7.235876 2.525483 5.645548 6.256150 41 H 4.125951 4.411615 4.937720 10.681022 4.472393 42 H 7.024804 6.025723 8.283594 14.884033 6.961170 43 H 6.651702 5.946839 7.440758 14.657108 6.869754 44 H 3.262661 3.968820 4.036932 10.875129 4.124935 45 H 2.522417 4.196063 2.737429 9.113470 3.756040 46 H 5.645118 6.910062 3.002228 9.651622 6.643073 47 H 6.656262 7.875458 3.486589 10.576434 7.732284 48 H 6.074670 6.861053 4.184841 11.331563 6.938816 11 12 13 14 15 11 C 0.000000 12 C 2.522692 0.000000 13 C 3.346033 1.553554 0.000000 14 C 4.760568 2.549278 1.563838 0.000000 15 C 5.839154 3.921329 2.560267 1.535517 0.000000 16 C 5.443028 2.968047 2.521219 1.506481 2.487522 17 C 7.220757 4.774897 4.810231 3.917147 4.683991 18 C 6.668226 4.355237 4.256226 3.668892 4.359706 19 C 10.329871 8.891777 8.888891 8.909380 9.277213 20 C 7.372249 5.318684 5.261183 4.931397 5.495157 21 C 8.340808 6.338561 6.491860 6.137536 6.787150 22 C 9.211616 7.410129 7.553900 7.334007 7.902599 23 C 9.215095 7.603523 7.587624 7.528102 7.942630 24 C 8.348058 6.779815 6.569661 6.589198 6.879338 25 C 7.383919 5.594641 5.322120 5.229826 5.568238 26 C 3.218322 2.512413 1.526218 2.538104 3.003516 27 C 3.605744 3.567757 2.533156 3.629272 3.682341 28 C 4.237380 4.702526 3.806448 4.778976 4.684999 29 C 4.539638 5.064375 4.351025 5.133816 5.126162 30 C 4.232499 4.383412 3.849073 4.427631 4.658845 31 C 3.575553 3.107889 2.562996 3.125098 3.625050 32 H 3.131893 4.461676 5.200903 6.636370 7.615714 33 H 1.080478 2.854919 3.538900 4.813012 5.838198 34 H 4.374669 2.655274 1.924542 2.488085 3.075886 35 H 4.872819 2.750074 2.166485 1.092113 2.154497 36 H 8.144719 5.732902 5.869253 4.953818 5.683900 37 H 8.578940 6.487873 6.781095 6.303475 7.067101 38 H 10.039253 8.262421 8.510270 8.263388 8.883000 39 H 8.601665 7.243070 6.914379 7.064450 7.216418 40 H 6.851542 5.129208 4.619240 4.608393 4.789578 41 H 3.912766 3.807849 2.725415 3.871181 3.833184 42 H 5.363127 6.108953 5.433879 6.185469 6.094025 43 H 4.887324 5.066489 4.698358 5.102203 5.371869 44 H 2.733721 1.090368 2.190341 2.807927 4.226846 45 H 3.309038 1.090314 2.180519 2.761892 4.198657 46 H 6.023385 4.220515 2.781784 2.169511 1.092032 47 H 6.795333 4.715392 3.510904 2.171530 1.092349 48 H 5.800462 4.242381 2.824854 2.173985 1.092277 16 17 18 19 20 16 C 0.000000 17 C 2.431310 0.000000 18 C 2.226558 1.365992 0.000000 19 C 7.734903 6.613667 5.702202 0.000000 20 C 3.596571 2.537511 1.474677 4.227606 0.000000 21 C 4.716935 3.034777 2.503547 3.719586 1.400249 22 C 5.972917 4.411631 3.775462 2.453547 2.420880 23 C 6.316447 5.202721 4.266771 1.435438 2.792168 24 C 5.538484 4.939348 3.764801 2.453802 2.421012 25 C 4.155871 3.756634 2.486855 3.720118 1.399863 26 C 3.866649 6.243149 5.748611 10.259005 6.749668 27 C 4.882228 7.240955 6.555065 10.498583 7.364218 28 C 6.137902 8.534817 7.909102 11.834444 8.745739 29 C 6.585749 8.991428 8.551408 12.879946 9.539376 30 C 5.874194 8.214130 7.955380 12.694244 9.079990 31 C 4.527792 6.848306 6.598254 11.451487 7.747388 32 H 6.812079 8.021288 7.118964 8.895992 7.198849 33 H 5.697775 7.609101 7.193429 11.234967 8.049743 34 H 2.453044 4.195352 3.175586 7.072129 3.772414 35 H 2.120049 4.267303 4.329115 9.790069 5.699087 36 H 3.489712 1.079779 2.208778 6.611400 2.940067 37 H 4.822894 2.753573 2.729227 4.584741 2.161138 38 H 6.859520 5.077132 4.648615 2.675363 3.403675 39 H 6.179926 5.875685 4.633382 2.675769 3.403980 40 H 3.778658 4.023021 2.686510 4.593613 2.150936 41 H 4.904146 7.143558 6.283620 9.740685 6.905713 42 H 7.650938 10.059236 9.629251 13.898605 10.611277 43 H 6.517787 8.773191 8.654896 13.585982 9.854580 44 H 3.356361 5.095736 4.951289 9.788028 6.059529 45 H 2.579450 3.930864 3.509024 8.030025 4.423368 46 H 2.771816 4.805822 4.202448 8.590620 5.102929 47 H 2.697431 4.501057 4.416736 9.468545 5.611725 48 H 3.440359 5.716484 5.412525 10.249775 6.538534 21 22 23 24 25 21 C 0.000000 22 C 1.385601 0.000000 23 C 2.407636 1.399688 0.000000 24 C 2.789236 2.426704 1.399142 0.000000 25 C 2.414394 2.789158 2.407572 1.386120 0.000000 26 C 8.005960 9.042547 8.998232 7.904939 6.702746 27 C 8.679051 9.581338 9.337899 8.132107 7.056916 28 C 10.062249 10.964642 10.698422 9.472487 8.421707 29 C 10.818424 11.820505 11.681157 10.510686 9.378407 30 C 10.293853 11.396476 11.419717 10.343347 9.121447 31 C 8.937356 10.064412 10.147830 9.122092 7.867788 32 H 7.957104 8.390727 8.114960 7.366078 6.877795 33 H 9.046891 10.005246 10.067596 9.182849 8.135402 34 H 5.091807 5.978461 5.818421 4.709337 3.526946 35 H 6.793379 8.061472 8.385731 7.534700 6.162451 36 H 2.942639 4.261984 5.272405 5.281503 4.281305 37 H 1.084398 2.133401 3.385691 3.873399 3.401979 38 H 2.146849 1.083863 2.157579 3.408481 3.872995 39 H 3.873210 3.408590 2.157020 1.083982 2.147636 40 H 3.395687 3.872710 3.390752 2.142443 1.083569 41 H 8.239233 9.026593 8.651217 7.392682 6.419329 42 H 11.896427 12.887362 12.720010 11.529894 10.419541 43 H 11.021443 12.176237 12.282834 11.252803 9.998163 44 H 6.996859 8.149205 8.469560 7.717638 6.493472 45 H 5.341698 6.429156 6.724714 6.024334 4.851578 46 H 6.461664 7.448823 7.319217 6.159556 4.928068 47 H 6.817045 7.974628 8.117535 7.145060 5.828687 48 H 7.844153 8.946301 8.938157 7.824770 6.542682 26 27 28 29 30 26 C 0.000000 27 C 1.393749 0.000000 28 C 2.405792 1.385308 0.000000 29 C 2.825209 2.428902 1.384949 0.000000 30 C 2.443018 2.785968 2.380735 1.390394 0.000000 31 C 1.394882 2.378963 2.720502 2.394065 1.384310 32 H 5.559917 5.492937 6.270457 7.037882 7.091312 33 H 3.049770 3.543427 3.918221 3.899785 3.446010 34 H 3.196775 3.609149 4.993491 5.876987 5.634941 35 H 2.758460 4.040166 4.998703 5.055754 4.099520 36 H 7.296799 8.316148 9.604976 10.031220 9.209443 37 H 8.304627 9.118427 10.487246 11.129043 10.480143 38 H 10.013870 10.597475 11.981658 12.807390 12.337641 39 H 8.132006 8.174740 9.462070 10.593072 10.567355 40 H 5.898328 6.137705 7.480765 8.486363 8.320421 41 H 2.146035 1.081634 2.145995 3.402901 3.867496 42 H 3.908188 3.404874 2.147691 1.083161 2.162226 43 H 3.410123 3.868862 3.377271 2.162206 1.083386 44 H 2.752629 3.992855 4.928404 4.987661 4.058992 45 H 3.461359 4.469144 5.690062 6.121637 5.430969 46 H 3.332395 3.678436 4.770677 5.476118 5.248278 47 H 4.010175 4.743014 5.666741 5.989938 5.425491 48 H 2.668748 3.205894 3.956681 4.270914 3.875577 31 32 33 34 35 31 C 0.000000 32 H 6.400017 0.000000 33 H 2.983928 4.162713 0.000000 34 H 4.434779 5.025136 4.939685 0.000000 35 H 2.823876 7.125640 4.718039 3.490939 0.000000 36 H 7.845967 8.835370 8.537937 5.235582 5.212375 37 H 9.101485 8.414869 9.218544 5.622286 6.806273 38 H 10.990940 9.137204 10.836981 6.999181 8.928240 39 H 9.422569 7.413953 9.463025 4.995962 8.072195 40 H 7.124775 6.524851 7.563194 2.752406 5.623868 41 H 3.367019 5.154825 4.126376 3.169560 4.522654 42 H 3.386795 7.796334 4.661785 6.930402 6.063040 43 H 2.135602 7.883879 3.961892 6.556511 4.572216 44 H 2.821634 5.160995 2.696252 3.633663 2.562676 45 H 4.113840 4.605326 3.796727 2.539839 3.070289 46 H 4.258932 7.389788 6.180117 2.647920 3.061400 47 H 4.432657 8.586449 6.758226 3.889098 2.512483 48 H 3.076728 7.833382 5.640760 3.742925 2.474029 36 37 38 39 40 36 H 0.000000 37 H 2.336617 0.000000 38 H 4.726907 2.457381 0.000000 39 H 6.291862 4.957339 4.303471 0.000000 40 H 4.747487 4.298102 4.956555 2.472108 0.000000 41 H 8.219295 8.790115 10.065041 7.332826 5.455415 42 H 11.095146 12.212113 13.878754 11.571513 9.507794 43 H 9.719458 11.124036 13.085636 11.529205 9.238659 44 H 5.985836 7.000235 8.945400 8.242333 6.075930 45 H 4.836390 5.447376 7.241165 6.598892 4.561284 46 H 5.816677 6.899148 8.475762 6.380811 4.040729 47 H 5.393017 7.007452 8.908447 7.556076 5.157883 48 H 6.714296 8.125858 9.936800 8.085807 5.700260 41 42 43 44 45 41 H 0.000000 42 H 4.287891 0.000000 43 H 4.950474 2.518493 0.000000 44 H 4.475666 5.984610 4.538791 0.000000 45 H 4.538508 7.176803 6.087522 1.771954 0.000000 46 H 3.518060 6.435991 6.082701 4.762078 4.411316 47 H 4.911899 6.909388 6.005907 4.906896 4.853011 48 H 3.563915 5.172146 4.573758 4.424118 4.756251 46 47 48 46 H 0.000000 47 H 1.775962 0.000000 48 H 1.774635 1.771162 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2319116 0.0729732 0.0655468 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.4755825500 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4331263773 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-13308.chk" B after Tr= 0.000016 -0.000001 -0.000001 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 6.66D-15 for 3668. Iteration 1 A*A^-1 deviation from orthogonality is 2.84D-15 for 3660 3510. Iteration 1 A^-1*A deviation from unit magnitude is 6.44D-15 for 3668. Iteration 1 A^-1*A deviation from orthogonality is 3.26D-15 for 3660 3510. Error on total polarization charges = 0.01037 SCF Done: E(RwB97XD) = -1794.99735037 A.U. after 3 cycles NFock= 3 Conv=0.60D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000052 0.000002263 0.000000714 2 9 0.000000705 0.000002022 0.000001575 3 9 -0.000000897 -0.000000809 -0.000000780 4 8 0.000000685 0.000000059 -0.000001328 5 7 0.000001601 0.000000617 -0.000001832 6 7 0.000002728 -0.000001333 0.000001659 7 7 0.000001456 -0.000000904 -0.000000811 8 7 0.000000871 -0.000000191 0.000000524 9 7 0.000001542 -0.000004055 -0.000000782 10 6 0.000001954 -0.000001979 -0.000001623 11 6 0.000002837 0.000000299 0.000000405 12 6 -0.000000382 -0.000000473 0.000000133 13 6 -0.000000842 -0.000000474 0.000000812 14 6 -0.000001136 0.000001221 -0.000000156 15 6 -0.000002458 0.000000890 0.000000989 16 6 -0.000001155 0.000002077 -0.000000300 17 6 -0.000000648 0.000001225 0.000000591 18 6 0.000000958 0.000000076 0.000000354 19 6 -0.000001883 -0.000001456 -0.000003455 20 6 0.000000557 -0.000001348 0.000000230 21 6 0.000000553 -0.000000037 -0.000000334 22 6 0.000000139 -0.000000823 0.000000447 23 6 -0.000000230 -0.000001315 -0.000000768 24 6 0.000000192 -0.000002495 -0.000001748 25 6 -0.000001883 -0.000000716 -0.000000592 26 6 -0.000000313 0.000001188 0.000000911 27 6 -0.000001233 0.000000039 0.000000449 28 6 -0.000002027 0.000000271 -0.000000704 29 6 -0.000000507 0.000000642 0.000000704 30 6 -0.000000453 0.000001163 0.000000655 31 6 -0.000000627 0.000000728 0.000000473 32 1 0.000002230 -0.000002624 -0.000000951 33 1 0.000002224 -0.000000526 0.000000850 34 1 -0.000000305 -0.000000669 0.000000263 35 1 0.000000366 0.000002109 0.000001018 36 1 0.000000744 0.000001601 0.000001498 37 1 0.000000845 0.000000094 -0.000000110 38 1 0.000001057 -0.000001310 -0.000001013 39 1 -0.000001070 -0.000001988 -0.000001261 40 1 -0.000000943 -0.000000576 -0.000000803 41 1 -0.000000904 -0.000000722 -0.000000437 42 1 -0.000000917 0.000000920 0.000000279 43 1 -0.000000037 0.000001991 0.000001338 44 1 0.000001075 0.000001245 0.000000967 45 1 0.000000883 -0.000000361 0.000000501 46 1 -0.000001860 0.000000748 0.000000011 47 1 -0.000001629 0.000001896 0.000000547 48 1 -0.000001915 0.000001798 0.000000892 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004055 RMS 0.000001251 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000002223 RMS 0.000000389 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 43 42 45 44 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 DE= 2.01D-10 DEPred=-2.44D-11 R=-8.24D+00 Trust test=-8.24D+00 RLast= 8.45D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 0 -1 -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 ITU= -1 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 0 0 -1 0 ITU= -1 0 -1 0 -1 -1 -1 0 -1 -1 -1 -1 0 -1 -1 0 -1 -1 0 0 ITU= -1 0 0 -1 0 -1 -1 0 0 -1 -1 -1 -1 0 0 -1 0 -1 0 0 ITU= -1 0 -1 0 -1 0 -1 0 1 -1 0 0 0 0 0 -1 0 0 -1 -1 Eigenvalues --- 0.00004 0.00177 0.00359 0.00434 0.00607 Eigenvalues --- 0.00736 0.00880 0.01092 0.01325 0.01548 Eigenvalues --- 0.01653 0.01798 0.01951 0.01967 0.02008 Eigenvalues --- 0.02081 0.02109 0.02165 0.02182 0.02196 Eigenvalues --- 0.02227 0.02251 0.02257 0.02332 0.02401 Eigenvalues --- 0.02436 0.02614 0.02637 0.02739 0.02886 Eigenvalues --- 0.03099 0.03276 0.03981 0.04411 0.04681 Eigenvalues --- 0.05014 0.05147 0.05423 0.05452 0.05663 Eigenvalues --- 0.05905 0.06048 0.06651 0.07219 0.07476 Eigenvalues --- 0.08377 0.08566 0.08751 0.09300 0.11737 Eigenvalues --- 0.12307 0.13213 0.14021 0.14267 0.14599 Eigenvalues --- 0.14791 0.15166 0.15649 0.15709 0.15753 Eigenvalues --- 0.15899 0.16005 0.16076 0.16313 0.16949 Eigenvalues --- 0.17222 0.19210 0.19753 0.20671 0.21138 Eigenvalues --- 0.21710 0.22070 0.22365 0.22374 0.22807 Eigenvalues --- 0.23042 0.23194 0.23459 0.24343 0.24647 Eigenvalues --- 0.24715 0.25531 0.26627 0.27271 0.27783 Eigenvalues --- 0.29195 0.29803 0.29935 0.30803 0.31352 Eigenvalues --- 0.31895 0.32482 0.33589 0.33939 0.34425 Eigenvalues --- 0.34501 0.34613 0.34811 0.35193 0.35410 Eigenvalues --- 0.35446 0.35548 0.35616 0.35629 0.35806 Eigenvalues --- 0.36082 0.36262 0.36379 0.37039 0.37324 Eigenvalues --- 0.38229 0.38539 0.40172 0.40514 0.41570 Eigenvalues --- 0.42640 0.42983 0.43835 0.44321 0.45263 Eigenvalues --- 0.45977 0.46233 0.47012 0.47554 0.48257 Eigenvalues --- 0.48507 0.49441 0.50036 0.50369 0.51290 Eigenvalues --- 0.51831 0.53055 0.53713 0.55946 0.59215 Eigenvalues --- 0.62288 0.64285 1.27157 Eigenvalue 1 is 4.19D-05 Eigenvector: D15 D16 D14 D13 D12 1 -0.29250 -0.25304 -0.24205 -0.20406 -0.19219 D89 D29 D18 D94 D72 1 0.18888 0.18114 -0.17184 -0.17146 -0.15038 En-DIIS/RFO-DIIS IScMMF= 0 using points: 136 135 134 133 132 RFO step: Lambda=-7.26452992D-11. DidBck=T Rises=F RFO-DIIS coefs: 0.01623 0.11555 0.10307 0.45764 0.30751 Iteration 1 RMS(Cart)= 0.00001231 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27539 0.00000 0.00000 0.00000 0.00000 3.27539 R2 3.24657 0.00000 0.00000 0.00000 0.00000 3.24657 R3 2.55986 0.00000 0.00000 0.00000 0.00000 2.55986 R4 2.54146 0.00000 0.00000 0.00000 0.00000 2.54146 R5 2.65406 0.00000 0.00000 0.00000 0.00000 2.65406 R6 1.84110 0.00000 0.00000 0.00000 0.00000 1.84110 R7 2.55558 0.00000 0.00000 0.00000 0.00000 2.55558 R8 2.54013 0.00000 0.00000 0.00000 0.00000 2.54013 R9 2.73567 0.00000 0.00001 0.00000 0.00001 2.73568 R10 2.49454 0.00000 0.00000 0.00000 0.00000 2.49454 R11 2.56897 0.00000 0.00000 0.00000 0.00000 2.56897 R12 2.49730 0.00000 0.00000 0.00000 0.00000 2.49730 R13 2.46222 0.00000 0.00000 0.00000 0.00000 2.46222 R14 2.60716 0.00000 0.00000 0.00000 0.00000 2.60716 R15 2.19181 0.00000 0.00000 0.00000 0.00000 2.19181 R16 2.04249 0.00000 0.00000 0.00000 0.00000 2.04249 R17 2.04181 0.00000 0.00000 0.00000 0.00000 2.04181 R18 2.93579 0.00000 0.00000 0.00000 0.00000 2.93579 R19 2.06050 0.00000 0.00000 0.00000 0.00000 2.06050 R20 2.06040 0.00000 0.00000 0.00000 0.00000 2.06040 R21 2.95523 0.00000 0.00000 0.00000 0.00000 2.95522 R22 2.88413 0.00000 0.00000 0.00000 0.00000 2.88413 R23 2.90171 0.00000 0.00000 0.00000 0.00000 2.90171 R24 2.84684 0.00000 0.00000 0.00000 0.00000 2.84683 R25 2.06379 0.00000 0.00000 0.00000 0.00000 2.06379 R26 2.06364 0.00000 0.00000 0.00000 0.00000 2.06364 R27 2.06424 0.00000 0.00000 0.00000 0.00000 2.06424 R28 2.06411 0.00000 0.00000 0.00000 0.00000 2.06410 R29 2.58135 0.00000 0.00000 0.00000 0.00000 2.58135 R30 2.04049 0.00000 0.00000 0.00000 0.00000 2.04049 R31 2.78674 0.00000 0.00000 0.00000 0.00000 2.78674 R32 2.71259 0.00000 0.00000 0.00000 0.00000 2.71258 R33 2.64609 0.00000 0.00000 0.00000 0.00000 2.64609 R34 2.64536 0.00000 0.00000 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-3.13978 Item Value Threshold Converged? Maximum Force 0.000002 0.000002 NO RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000043 0.000006 NO RMS Displacement 0.000012 0.000004 NO Predicted change in Energy=-1.088606D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992910 7.927674 6.677239 2 9 0 -2.007019 10.812348 2.835660 3 9 0 2.412025 9.469444 -0.000115 4 8 0 1.072980 8.393428 4.471208 5 7 0 1.117259 11.169689 5.084439 6 7 0 2.151772 10.906534 5.914740 7 7 0 2.699668 12.550836 4.462371 8 7 0 -0.511389 7.358187 6.486225 9 7 0 3.789814 4.281921 11.978593 10 6 0 3.071522 11.759305 5.503177 11 6 0 1.464079 12.145305 4.227290 12 6 0 -0.104884 10.396139 5.145313 13 6 0 -0.064487 9.169022 4.193430 14 6 0 -1.365204 8.319448 4.372161 15 6 0 -1.373776 7.104249 3.433530 16 6 0 -1.499390 7.859306 5.800357 17 6 0 -2.209270 7.235642 8.040531 18 6 0 -0.890951 7.007095 7.765325 19 6 0 2.997866 4.744268 11.268434 20 6 0 0.109683 6.428974 8.681392 21 6 0 -0.108397 6.398449 10.064217 22 6 0 0.832827 5.843612 10.916358 23 6 0 2.017520 5.316186 10.389620 24 6 0 2.251291 5.348939 9.010534 25 6 0 1.300604 5.902603 8.167337 26 6 0 0.062453 9.652386 2.751354 27 6 0 1.187975 9.325457 1.997131 28 6 0 1.313251 9.799682 0.701563 29 6 0 0.352935 10.600274 0.105805 30 6 0 -0.775602 10.932588 0.846864 31 6 0 -0.899269 10.457752 2.141295 32 1 0 4.042601 11.816625 5.974270 33 1 0 0.794611 12.524709 3.468807 34 1 0 0.904675 7.946524 5.320412 35 1 0 -2.219802 8.957044 4.135849 36 1 0 -2.757788 7.022017 8.945746 37 1 0 -1.011576 6.825564 10.485832 38 1 0 0.658239 5.825452 11.985912 39 1 0 3.170012 4.940453 8.605435 40 1 0 1.475425 5.924276 7.098183 41 1 0 1.961285 8.705433 2.430137 42 1 0 0.485438 10.953812 -0.909425 43 1 0 -1.558927 11.555866 0.432556 44 1 0 -0.946210 11.045170 4.900706 45 1 0 -0.210283 10.061435 6.177617 46 1 0 -0.494601 6.482330 3.614649 47 1 0 -2.270383 6.502892 3.599938 48 1 0 -1.365058 7.426662 2.389958 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.904188 0.000000 3 F 8.727969 5.419683 0.000000 4 O 4.649189 4.244124 4.789946 0.000000 5 N 5.471852 3.865981 5.515428 2.843527 0.000000 6 N 5.993561 5.175437 6.092493 3.092456 1.352357 7 N 7.660595 5.274603 5.430607 4.464330 2.190560 8 N 2.553184 5.243545 7.421345 2.764461 4.375506 9 N 9.348862 12.642902 13.126238 8.980340 10.105111 10 C 7.268917 5.814117 5.997051 4.048242 2.083779 11 C 6.607225 3.970130 5.092129 3.780084 1.344178 12 C 4.096439 3.020902 5.802502 2.419222 1.447660 13 C 4.035581 2.884007 4.879466 1.404470 2.488592 14 C 2.848912 2.997884 5.891243 2.441316 3.846276 15 C 3.717697 3.808996 5.631728 2.953874 5.045648 16 C 1.733262 4.215160 7.178941 2.944318 4.279956 17 C 1.718012 6.318577 9.539299 4.985349 5.939781 18 C 2.539612 6.326702 8.790613 4.078008 5.342962 19 C 8.191614 11.531789 12.233181 7.951342 9.113974 20 C 3.986078 7.607035 9.482289 4.744752 6.035533 21 C 4.704314 8.679822 10.820089 6.054531 7.004653 22 C 6.078627 9.902058 11.610767 6.935358 7.903118 23 C 6.760625 10.171875 11.196061 6.737149 7.951033 24 C 6.292518 9.279607 9.909399 5.591315 7.112059 25 C 4.975497 7.966978 8.981363 4.462890 6.105741 26 C 5.265211 2.373886 3.622780 2.358821 2.976257 27 C 6.429386 3.622425 2.346918 2.646310 3.596897 28 C 7.599746 4.074808 1.344884 4.030571 4.596187 29 C 7.843546 3.614757 2.351563 4.944226 5.069045 30 C 6.923816 2.342254 3.608203 4.795879 4.647169 31 C 5.599948 1.354619 4.065349 3.685063 3.638040 32 H 8.069481 6.888930 6.622787 4.774529 3.125372 33 H 6.765507 3.343978 4.897356 4.260256 2.133177 34 H 4.127045 4.781726 5.735800 0.974268 3.238776 35 H 2.848853 2.275504 6.230776 3.357461 4.114802 36 H 2.453899 7.229344 10.618159 6.047896 6.865047 37 H 4.432348 8.683921 11.343114 6.555858 7.251097 38 H 6.777333 10.756386 12.649873 7.952188 8.740818 39 H 7.114987 9.724768 9.754065 5.780347 7.444098 40 H 4.914958 7.361370 7.989448 3.627627 5.630081 41 H 6.571669 4.511206 2.587085 2.247755 3.718905 42 H 8.877718 4.500890 2.596523 5.987652 6.030937 43 H 7.363162 2.555096 4.506531 5.765298 5.380625 44 H 4.130839 2.333225 6.146438 3.360556 2.075371 45 H 3.541973 3.867920 6.737308 2.709399 2.045882 46 H 4.208327 4.652235 5.517050 2.615969 5.170078 47 H 3.467251 4.384620 6.609520 3.938440 5.954733 48 H 4.613208 3.474713 4.914445 3.348173 5.237593 6 7 8 9 10 6 N 0.000000 7 N 2.261260 0.000000 8 N 4.473230 6.431989 0.000000 9 N 9.129019 11.227509 7.624294 0.000000 10 C 1.320054 1.359439 5.759642 9.917571 0.000000 11 C 2.203398 1.321514 5.649935 11.283818 2.088243 12 C 2.438241 3.602033 3.345511 9.962230 3.475031 13 C 3.300554 4.376020 2.955631 9.967354 4.273120 14 C 4.630517 5.868216 2.474327 10.036616 5.726810 15 C 5.748327 6.878719 3.182317 10.375273 6.761188 16 C 4.757065 6.436827 1.302951 8.885041 6.015941 17 C 6.083841 8.071691 2.305143 7.760271 7.401922 18 C 5.280952 7.384789 1.379648 6.862052 6.588020 19 C 8.206792 10.361174 6.482049 1.159858 9.080438 20 C 5.645621 7.873078 2.463316 5.387461 6.876479 21 C 6.530648 8.781673 3.726329 4.831208 7.723584 22 C 7.238023 9.493466 4.871030 3.508703 8.325245 23 C 7.162023 9.377515 5.079532 2.595296 8.154878 24 C 6.362444 8.529604 4.247541 3.509267 7.353034 25 C 5.553197 7.738421 2.868480 4.832023 6.673444 26 C 3.993138 4.275920 4.420623 11.308273 4.589785 27 C 4.333171 4.331939 5.187481 11.482003 4.665161 28 C 5.394947 4.861551 6.538541 12.796501 5.476051 29 C 6.088788 5.318976 7.208880 13.881527 6.153510 30 C 5.852655 5.269546 6.681957 13.747355 6.096317 31 C 4.873309 4.766627 5.351278 12.526005 5.363159 32 H 2.099296 2.151366 6.393637 9.637819 1.080837 33 H 3.231558 2.148742 6.124002 12.220116 3.147829 34 H 3.266517 5.015768 1.926265 8.129250 4.389297 35 H 5.106430 6.101077 3.316518 10.930732 6.141690 36 H 6.955591 8.969522 3.347919 7.718638 8.262810 37 H 6.896084 9.101328 4.065800 5.634874 8.114206 38 H 8.056498 10.295722 5.827852 3.491318 9.113747 39 H 6.623501 8.677795 4.887658 3.492279 7.492025 40 H 5.165354 7.235854 2.525475 5.645540 6.256128 41 H 4.125965 4.411610 4.937716 10.681010 4.472396 42 H 7.024823 6.025735 8.283588 14.884019 6.961186 43 H 6.651712 5.946848 7.440750 14.657090 6.869764 44 H 3.262664 3.968827 4.036928 10.875106 4.124940 45 H 2.522420 4.196070 2.737418 9.113445 3.756045 46 H 5.645112 6.910047 3.002225 9.651609 6.643059 47 H 6.656262 7.875456 3.486580 10.576415 7.732279 48 H 6.074676 6.861053 4.184835 11.331550 6.938816 11 12 13 14 15 11 C 0.000000 12 C 2.522696 0.000000 13 C 3.346031 1.553554 0.000000 14 C 4.760568 2.549278 1.563837 0.000000 15 C 5.839154 3.921330 2.560268 1.535517 0.000000 16 C 5.443021 2.968038 2.521213 1.506480 2.487521 17 C 7.220740 4.774878 4.810222 3.917145 4.683991 18 C 6.668213 4.355224 4.256219 3.668890 4.359703 19 C 10.329839 8.891755 8.888877 8.909371 9.277203 20 C 7.372236 5.318674 5.261178 4.931396 5.495153 21 C 8.340789 6.338545 6.491852 6.137533 6.787146 22 C 9.211593 7.410112 7.553892 7.334005 7.902595 23 C 9.215068 7.603504 7.587613 7.528096 7.942622 24 C 8.348036 6.779802 6.569653 6.589193 6.879331 25 C 7.383903 5.594630 5.322114 5.229822 5.568230 26 C 3.218320 2.512411 1.526217 2.538098 3.003518 27 C 3.605743 3.567758 2.533153 3.629262 3.682333 28 C 4.237386 4.702530 3.806446 4.778964 4.684988 29 C 4.539647 5.064377 4.351023 5.133805 5.126156 30 C 4.232509 4.383413 3.849072 4.427623 4.658844 31 C 3.575559 3.107888 2.562995 3.125092 3.625054 32 H 3.131892 4.461679 5.200900 6.636366 7.615707 33 H 1.080477 2.854921 3.538893 4.813010 5.838196 34 H 4.374656 2.655274 1.924543 2.488093 3.075888 35 H 4.872817 2.750071 2.166479 1.092112 2.154499 36 H 8.144696 5.732878 5.869242 4.953817 5.683905 37 H 8.578920 6.487853 6.781083 6.303469 7.067094 38 H 10.039230 8.262404 8.510262 8.263386 8.882997 39 H 8.601642 7.243058 6.914374 7.064447 7.216413 40 H 6.851523 5.129195 4.619231 4.608387 4.789568 41 H 3.912760 3.807850 2.725412 3.871172 3.833173 42 H 5.363136 6.108955 5.433877 6.185458 6.094019 43 H 4.887332 5.066487 4.698357 5.102197 5.371873 44 H 2.733730 1.090368 2.190344 2.807931 4.226852 45 H 3.309045 1.090315 2.180517 2.761889 4.198652 46 H 6.023374 4.220511 2.781779 2.169511 1.092032 47 H 6.795336 4.715394 3.510905 2.171532 1.092348 48 H 5.800465 4.242383 2.824857 2.173981 1.092277 16 17 18 19 20 16 C 0.000000 17 C 2.431310 0.000000 18 C 2.226558 1.365993 0.000000 19 C 7.734898 6.613665 5.702198 0.000000 20 C 3.596572 2.537511 1.474677 4.227602 0.000000 21 C 4.716934 3.034776 2.503547 3.719586 1.400249 22 C 5.972916 4.411630 3.775462 2.453550 2.420879 23 C 6.316443 5.202719 4.266768 1.435438 2.792164 24 C 5.538482 4.939348 3.764799 2.453797 2.421010 25 C 4.155869 3.756633 2.486852 3.720114 1.399861 26 C 3.866640 6.243138 5.748604 10.258993 6.749664 27 C 4.882219 7.240945 6.555059 10.498575 7.364216 28 C 6.137891 8.534805 7.909095 11.834437 8.745737 29 C 6.585737 8.991413 8.551399 12.879936 9.539371 30 C 5.874182 8.214113 7.955369 12.694231 9.079983 31 C 4.527781 6.848290 6.598243 11.451473 7.747381 32 H 6.812069 8.021267 7.118946 8.895948 7.198829 33 H 5.697767 7.609086 7.193417 11.234936 8.049730 34 H 2.453055 4.195361 3.175594 7.072118 3.772420 35 H 2.120050 4.267304 4.329116 9.790062 5.699088 36 H 3.489712 1.079779 2.208777 6.611397 2.940064 37 H 4.822889 2.753567 2.729224 4.584745 2.161136 38 H 6.859520 5.077133 4.648615 2.675366 3.403675 39 H 6.179926 5.875686 4.633381 2.675760 3.403980 40 H 3.778653 4.023019 2.686506 4.593608 2.150935 41 H 4.904139 7.143552 6.283616 9.740679 6.905714 42 H 7.650927 10.059222 9.629242 13.898597 10.611273 43 H 6.517775 8.773173 8.654884 13.585967 9.854572 44 H 3.356353 5.095716 4.951277 9.788006 6.059518 45 H 2.579436 3.930840 3.509005 8.030001 4.423352 46 H 2.771819 4.805830 4.202450 8.590612 5.102930 47 H 2.697431 4.501058 4.416730 9.468529 5.611716 48 H 3.440356 5.716481 5.412521 10.249766 6.538531 21 22 23 24 25 21 C 0.000000 22 C 1.385601 0.000000 23 C 2.407635 1.399689 0.000000 24 C 2.789237 2.426707 1.399143 0.000000 25 C 2.414395 2.789160 2.407571 1.386120 0.000000 26 C 8.005952 9.042540 8.998224 7.904935 6.702742 27 C 8.679046 9.581335 9.337895 8.132106 7.056915 28 C 10.062244 10.964640 10.698419 9.472487 8.421707 29 C 10.818416 11.820498 11.681151 10.510683 9.378405 30 C 10.293842 11.396465 11.419706 10.343341 9.121441 31 C 8.937344 10.064401 10.147819 9.122085 7.867782 32 H 7.957078 8.390695 8.114923 7.366047 6.877771 33 H 9.046873 10.005225 10.067570 9.182827 8.135385 34 H 5.091811 5.978462 5.818416 4.709333 3.526946 35 H 6.793379 8.061471 8.385727 7.534696 6.162448 36 H 2.942633 4.261979 5.272400 5.281501 4.281303 37 H 1.084398 2.133402 3.385691 3.873400 3.401978 38 H 2.146850 1.083862 2.157578 3.408482 3.872996 39 H 3.873211 3.408592 2.157019 1.083981 2.147638 40 H 3.395687 3.872712 3.390752 2.142443 1.083569 41 H 8.239231 9.026593 8.651215 7.392683 6.419331 42 H 11.896419 12.887357 12.720005 11.529892 10.419540 43 H 11.021429 12.176224 12.282822 11.252795 9.998157 44 H 6.996842 8.149186 8.469541 7.717625 6.493461 45 H 5.341677 6.429135 6.724691 6.024316 4.851561 46 H 6.461665 7.448824 7.319213 6.159551 4.928063 47 H 6.817037 7.974620 8.117522 7.145046 5.828673 48 H 7.844149 8.946298 8.938151 7.824764 6.542677 26 27 28 29 30 26 C 0.000000 27 C 1.393748 0.000000 28 C 2.405792 1.385308 0.000000 29 C 2.825208 2.428902 1.384949 0.000000 30 C 2.443018 2.785968 2.380735 1.390395 0.000000 31 C 1.394882 2.378963 2.720502 2.394065 1.384310 32 H 5.559918 5.492945 6.270474 7.037899 7.091325 33 H 3.049759 3.543414 3.918214 3.899783 3.446013 34 H 3.196774 3.609143 4.993485 5.876984 5.634939 35 H 2.758444 4.040147 4.998682 5.055732 4.099500 36 H 7.296787 8.316137 9.604964 10.031205 9.209425 37 H 8.304614 9.118418 10.487236 11.129029 10.480125 38 H 10.013862 10.597471 11.981655 12.807383 12.337630 39 H 8.132004 8.174742 9.462074 10.593073 10.567354 40 H 5.898323 6.137703 7.480763 8.486359 8.320415 41 H 2.146034 1.081634 2.145996 3.402901 3.867496 42 H 3.908187 3.404874 2.147690 1.083161 2.162227 43 H 3.410123 3.868862 3.377271 2.162207 1.083386 44 H 2.752629 3.992857 4.928408 4.987664 4.058992 45 H 3.461355 4.469144 5.690064 6.121638 5.430968 46 H 3.332393 3.678423 4.770662 5.476109 5.248275 47 H 4.010178 4.743005 5.666730 5.989933 5.425494 48 H 2.668753 3.205887 3.956670 4.270909 3.875579 31 32 33 34 35 31 C 0.000000 32 H 6.400024 0.000000 33 H 2.983928 4.162711 0.000000 34 H 4.434779 5.025116 4.939669 0.000000 35 H 2.823858 7.125636 4.718035 3.490945 0.000000 36 H 7.845949 8.835339 8.537916 5.235589 5.212377 37 H 9.101467 8.414843 9.218525 5.622288 6.806270 38 H 10.990929 9.137171 10.836960 6.999183 8.928241 39 H 9.422565 7.413918 9.463002 4.995957 8.072193 40 H 7.124768 6.524826 7.563174 2.752401 5.623861 41 H 3.367020 5.154830 4.126358 3.169552 4.522637 42 H 3.386795 7.796352 4.661783 6.930398 6.063018 43 H 2.135602 7.883889 3.961896 6.556510 4.572199 44 H 2.821633 5.160999 2.696261 3.633667 2.562677 45 H 4.113838 4.605330 3.796733 2.539839 3.070287 46 H 4.258933 7.389771 6.180103 2.647917 3.061401 47 H 4.432664 8.586441 6.758229 3.889099 2.512493 48 H 3.076735 7.833380 5.640759 3.742928 2.474023 36 37 38 39 40 36 H 0.000000 37 H 2.336603 0.000000 38 H 4.726903 2.457386 0.000000 39 H 6.291863 4.957340 4.303470 0.000000 40 H 4.747485 4.298099 4.956556 2.472112 0.000000 41 H 8.219288 8.790110 10.065041 7.332830 5.455415 42 H 11.095131 12.212099 13.878748 11.571516 9.507791 43 H 9.719438 11.124015 13.085622 11.529202 9.238652 44 H 5.985810 7.000213 8.945381 8.242322 6.075918 45 H 4.836361 5.447353 7.241144 6.598875 4.561265 46 H 5.816689 6.899147 8.475764 6.380809 4.040722 47 H 5.393025 7.007442 8.908440 7.556065 5.157867 48 H 6.714298 8.125851 9.936797 8.085806 5.700254 41 42 43 44 45 41 H 0.000000 42 H 4.287891 0.000000 43 H 4.950474 2.518493 0.000000 44 H 4.475668 5.984612 4.538789 0.000000 45 H 4.538508 7.176804 6.087519 1.771954 0.000000 46 H 3.518044 6.435983 6.082703 4.762079 4.411307 47 H 4.911887 6.909384 6.005915 4.906905 4.853006 48 H 3.563906 5.172141 4.573765 4.424126 4.756248 46 47 48 46 H 0.000000 47 H 1.775962 0.000000 48 H 1.774635 1.771162 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2319118 0.0729734 0.0655470 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.4771167555 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4346605418 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-13308.chk" B after Tr= -0.000014 0.000002 -0.000001 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 6.22D-15 for 908. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 3611 3361. Iteration 1 A^-1*A deviation from unit magnitude is 6.22D-15 for 908. Iteration 1 A^-1*A deviation from orthogonality is 3.11D-15 for 1282 226. Error on total polarization charges = 0.01037 SCF Done: E(RwB97XD) = -1794.99735037 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 0.000000069 0.000001793 0.000001263 2 9 0.000000316 0.000001780 0.000001215 3 9 -0.000001574 -0.000000556 -0.000000693 4 8 -0.000000496 -0.000000303 -0.000000305 5 7 0.000001477 -0.000000441 0.000000046 6 7 0.000001664 -0.000001241 -0.000000534 7 7 0.000002076 -0.000001220 -0.000000333 8 7 -0.000000356 0.000000447 0.000000166 9 7 -0.000000152 -0.000003127 -0.000001822 10 6 0.000002053 -0.000001818 -0.000000592 11 6 0.000001777 -0.000000641 0.000000062 12 6 0.000001175 0.000000318 0.000000401 13 6 -0.000000084 0.000000470 0.000000188 14 6 -0.000000533 0.000001242 0.000000586 15 6 -0.000001646 0.000001346 0.000000485 16 6 -0.000000225 0.000001133 0.000000636 17 6 0.000000213 0.000001306 0.000000879 18 6 -0.000000068 0.000000345 0.000000248 19 6 -0.000000038 -0.000002566 -0.000001734 20 6 -0.000000034 -0.000000261 -0.000000150 21 6 0.000000480 -0.000000404 -0.000000137 22 6 0.000000458 -0.000001089 -0.000000601 23 6 -0.000000004 -0.000001720 -0.000001043 24 6 -0.000000650 -0.000001735 -0.000001218 25 6 -0.000000571 -0.000000916 -0.000000792 26 6 -0.000000390 0.000000530 0.000000276 27 6 -0.000000848 0.000000012 -0.000000314 28 6 -0.000001070 0.000000119 -0.000000155 29 6 -0.000000809 0.000000748 0.000000338 30 6 -0.000000265 0.000001384 0.000000635 31 6 -0.000000008 0.000001306 0.000000915 32 1 0.000002299 -0.000002391 -0.000000981 33 1 0.000001762 -0.000000022 0.000000410 34 1 -0.000000418 -0.000000374 -0.000000272 35 1 -0.000000262 0.000001804 0.000001076 36 1 0.000000424 0.000001445 0.000001003 37 1 0.000000944 0.000000146 0.000000278 38 1 0.000000900 -0.000001131 -0.000000540 39 1 -0.000001018 -0.000002241 -0.000001623 40 1 -0.000001025 -0.000000959 -0.000000814 41 1 -0.000001095 -0.000000599 -0.000000619 42 1 -0.000000996 0.000000779 0.000000293 43 1 -0.000000115 0.000001880 0.000001169 44 1 0.000001416 0.000000884 0.000000889 45 1 0.000001252 0.000000265 0.000000442 46 1 -0.000002048 0.000000809 0.000000038 47 1 -0.000002054 0.000001909 0.000000759 48 1 -0.000001903 0.000001556 0.000000573 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003127 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 0.000000322 RMS 0.000000055 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 43 42 45 44 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 DE= -1.38D-10 DEPred=-1.09D-10 R= 1.27D+00 Trust test= 1.27D+00 RLast= 7.69D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 -1 0 -1 -1 -1 0 0 -1 -1 0 0 -1 0 -1 ITU= 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 0 0 -1 ITU= 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 -1 -1 0 -1 -1 0 -1 -1 0 ITU= 0 -1 0 0 -1 0 -1 -1 0 0 -1 -1 -1 -1 0 0 -1 0 -1 0 ITU= 0 -1 0 -1 0 -1 0 -1 0 1 -1 0 0 0 0 0 -1 0 0 -1 Eigenvalues --- 0.00000 0.00018 0.00047 0.00177 0.00236 Eigenvalues --- 0.00364 0.00667 0.00756 0.00901 0.01161 Eigenvalues --- 0.01373 0.01685 0.01722 0.01868 0.01965 Eigenvalues --- 0.02009 0.02044 0.02106 0.02133 0.02176 Eigenvalues --- 0.02220 0.02228 0.02240 0.02251 0.02302 Eigenvalues --- 0.02350 0.02370 0.02536 0.02689 0.02749 Eigenvalues --- 0.02901 0.03128 0.03698 0.04122 0.04298 Eigenvalues --- 0.04498 0.04738 0.04962 0.05275 0.05379 Eigenvalues --- 0.05536 0.05837 0.06233 0.06390 0.06763 Eigenvalues --- 0.07486 0.08555 0.08713 0.08979 0.10392 Eigenvalues --- 0.11344 0.12484 0.13260 0.13928 0.14028 Eigenvalues --- 0.14901 0.14969 0.15576 0.15691 0.15726 Eigenvalues --- 0.15876 0.15961 0.16028 0.16134 0.16509 Eigenvalues --- 0.16760 0.17844 0.18471 0.19647 0.20531 Eigenvalues --- 0.21276 0.21838 0.22105 0.22285 0.22610 Eigenvalues --- 0.22723 0.22943 0.23168 0.23706 0.24341 Eigenvalues --- 0.24720 0.24845 0.25266 0.26047 0.27224 Eigenvalues --- 0.27984 0.28608 0.28948 0.30006 0.30582 Eigenvalues --- 0.31684 0.32798 0.33208 0.33489 0.34074 Eigenvalues --- 0.34439 0.34554 0.34760 0.35207 0.35336 Eigenvalues --- 0.35402 0.35436 0.35538 0.35622 0.35715 Eigenvalues --- 0.35819 0.35957 0.36176 0.36445 0.36994 Eigenvalues --- 0.37426 0.38225 0.38908 0.39923 0.41263 Eigenvalues --- 0.41811 0.42294 0.42733 0.44019 0.44583 Eigenvalues --- 0.45315 0.45545 0.45964 0.46924 0.47366 Eigenvalues --- 0.48055 0.48359 0.49571 0.50116 0.50330 Eigenvalues --- 0.51831 0.52226 0.53503 0.55333 0.58904 Eigenvalues --- 0.61607 0.63040 1.25758 Eigenvalue 1 is 2.80D-08 Eigenvector: D64 D63 D66 D65 D68 1 -0.34270 -0.31531 -0.31351 -0.28612 -0.24533 D67 D12 D13 D75 D14 1 -0.21795 0.19431 0.16120 -0.15568 0.13837 En-DIIS/RFO-DIIS IScMMF= 0 using points: 137 136 135 134 133 RFO step: Lambda=-1.79096610D-12. DidBck=T Rises=F RFO-DIIS coefs: 0.66581 0.06691 -0.03761 0.03561 0.26928 Iteration 1 RMS(Cart)= 0.00006801 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27539 0.00000 0.00000 0.00000 0.00000 3.27539 R2 3.24657 0.00000 0.00000 0.00000 0.00000 3.24657 R3 2.55986 0.00000 0.00000 0.00000 0.00000 2.55986 R4 2.54146 0.00000 0.00000 -0.00001 -0.00001 2.54146 R5 2.65406 0.00000 0.00000 -0.00001 -0.00001 2.65406 R6 1.84110 0.00000 0.00000 0.00000 0.00000 1.84110 R7 2.55558 0.00000 0.00000 0.00000 0.00000 2.55558 R8 2.54013 0.00000 0.00000 0.00000 0.00000 2.54013 R9 2.73568 0.00000 0.00000 0.00001 0.00001 2.73569 R10 2.49454 0.00000 0.00000 0.00000 0.00000 2.49454 R11 2.56897 0.00000 0.00000 0.00000 0.00000 2.56897 R12 2.49730 0.00000 0.00000 -0.00001 0.00000 2.49729 R13 2.46222 0.00000 0.00000 0.00000 0.00000 2.46222 R14 2.60716 0.00000 0.00000 0.00000 0.00000 2.60716 R15 2.19181 0.00000 0.00000 0.00000 0.00000 2.19182 R16 2.04249 0.00000 0.00000 0.00000 0.00000 2.04249 R17 2.04181 0.00000 0.00000 0.00000 0.00000 2.04180 R18 2.93579 0.00000 0.00000 0.00001 0.00001 2.93580 R19 2.06050 0.00000 0.00000 0.00000 0.00000 2.06050 R20 2.06040 0.00000 0.00000 0.00000 0.00000 2.06040 R21 2.95522 0.00000 0.00000 0.00001 0.00001 2.95523 R22 2.88413 0.00000 0.00000 0.00000 0.00000 2.88413 R23 2.90171 0.00000 0.00000 0.00000 0.00000 2.90170 R24 2.84683 0.00000 0.00000 -0.00001 -0.00001 2.84683 R25 2.06379 0.00000 0.00000 0.00000 0.00000 2.06379 R26 2.06364 0.00000 0.00000 0.00000 0.00000 2.06364 R27 2.06424 0.00000 0.00000 0.00000 0.00000 2.06424 R28 2.06410 0.00000 0.00000 0.00000 0.00000 2.06411 R29 2.58135 0.00000 0.00000 0.00000 0.00000 2.58135 R30 2.04049 0.00000 0.00000 0.00000 0.00000 2.04049 R31 2.78674 0.00000 0.00000 0.00000 0.00000 2.78673 R32 2.71258 0.00000 0.00000 0.00000 0.00000 2.71258 R33 2.64609 0.00000 0.00000 -0.00001 -0.00001 2.64608 R34 2.64535 0.00000 0.00000 -0.00001 -0.00001 2.64535 R35 2.61841 0.00000 0.00000 0.00000 0.00000 2.61841 R36 2.04922 0.00000 0.00000 0.00000 0.00000 2.04922 R37 2.64503 0.00000 0.00000 0.00000 0.00000 2.64503 R38 2.04820 0.00000 0.00000 0.00000 0.00000 2.04820 R39 2.64400 0.00000 0.00000 0.00000 0.00000 2.64399 R40 2.61939 0.00000 0.00000 0.00000 0.00000 2.61939 R41 2.04843 0.00000 0.00000 0.00000 0.00000 2.04843 R42 2.04765 0.00000 0.00000 0.00000 0.00000 2.04765 R43 2.63380 0.00000 0.00000 0.00000 0.00000 2.63380 R44 2.63595 0.00000 0.00000 0.00001 0.00001 2.63595 R45 2.61785 0.00000 0.00000 0.00000 0.00000 2.61785 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04400 R47 2.61717 0.00000 0.00000 0.00000 0.00000 2.61717 R48 2.62746 0.00000 0.00000 0.00000 0.00000 2.62746 R49 2.04688 0.00000 0.00000 0.00000 0.00000 2.04688 R50 2.61597 0.00000 0.00000 0.00001 0.00001 2.61597 R51 2.04730 0.00000 0.00000 0.00000 0.00000 2.04730 A1 1.56332 0.00000 0.00000 0.00001 0.00001 1.56333 A2 1.86063 0.00000 0.00000 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0.00000 0.00000 0.00000 -3.11602 D88 0.01590 0.00000 0.00000 0.00000 0.00000 0.01590 D89 3.13797 0.00000 0.00000 -0.00002 -0.00002 3.13795 D90 0.00040 0.00000 0.00000 -0.00001 -0.00001 0.00039 D91 0.00603 0.00000 0.00000 -0.00001 -0.00001 0.00601 D92 -3.13155 0.00000 0.00000 0.00000 0.00000 -3.13155 D93 -3.14159 0.00000 0.00000 0.00001 0.00001 -3.14158 D94 0.00317 0.00000 0.00000 -0.00001 -0.00001 0.00317 D95 -0.00401 0.00000 0.00000 0.00000 0.00000 -0.00402 D96 3.14074 0.00000 0.00000 -0.00002 -0.00002 3.14073 D97 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D98 -3.13507 0.00000 0.00000 -0.00001 -0.00001 -3.13508 D99 3.13841 0.00000 0.00000 0.00003 0.00003 3.13843 D100 0.00335 0.00000 0.00000 0.00001 0.00001 0.00335 D101 -3.10965 0.00000 0.00000 0.00000 0.00000 -3.10965 D102 0.02720 0.00000 0.00000 0.00000 0.00000 0.02720 D103 0.00176 0.00000 0.00000 0.00000 0.00000 0.00176 D104 3.13861 0.00000 0.00000 0.00000 0.00000 3.13861 D105 -0.02215 0.00000 0.00000 -0.00002 -0.00002 -0.02217 D106 3.10872 0.00000 0.00000 -0.00002 -0.00002 3.10870 D107 -3.13280 0.00000 0.00000 -0.00002 -0.00002 -3.13282 D108 -0.00194 0.00000 0.00000 -0.00002 -0.00002 -0.00195 D109 3.13917 0.00000 0.00000 0.00001 0.00001 3.13918 D110 -0.00043 0.00000 0.00000 0.00001 0.00001 -0.00042 D111 0.00235 0.00000 0.00000 0.00001 0.00001 0.00237 D112 -3.13725 0.00000 0.00000 0.00001 0.00001 -3.13724 D113 -3.14042 0.00000 0.00000 -0.00001 -0.00001 -3.14043 D114 0.00062 0.00000 0.00000 -0.00002 -0.00001 0.00061 D115 -0.00083 0.00000 0.00000 -0.00001 -0.00001 -0.00084 D116 3.14022 0.00000 0.00000 -0.00001 -0.00001 3.14021 D117 0.00069 0.00000 0.00000 -0.00001 -0.00001 0.00068 D118 3.14116 0.00000 0.00000 0.00000 0.00000 3.14116 D119 -3.14035 0.00000 0.00000 0.00000 0.00000 -3.14036 D120 0.00012 0.00000 0.00000 0.00001 0.00001 0.00013 D121 3.13176 0.00000 0.00000 0.00002 0.00002 3.13178 D122 0.00072 0.00000 0.00000 0.00002 0.00002 0.00074 D123 -0.00873 0.00000 0.00000 0.00001 0.00001 -0.00872 D124 -3.13978 0.00000 0.00000 0.00001 0.00001 -3.13977 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000394 0.000006 NO RMS Displacement 0.000068 0.000004 NO Predicted change in Energy=-1.117469D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992947 7.927582 6.677207 2 9 0 -2.007020 10.812416 2.835686 3 9 0 2.411945 9.469380 -0.000152 4 8 0 1.072962 8.393391 4.471160 5 7 0 1.117321 11.169640 5.084444 6 7 0 2.151843 10.906453 5.914725 7 7 0 2.699718 12.550805 4.462397 8 7 0 -0.511405 7.358198 6.486226 9 7 0 3.789815 4.282051 11.978644 10 6 0 3.071587 11.759234 5.503172 11 6 0 1.464131 12.145279 4.227315 12 6 0 -0.104842 10.396118 5.145328 13 6 0 -0.064494 9.169010 4.193423 14 6 0 -1.365216 8.319438 4.372160 15 6 0 -1.373782 7.104237 3.433533 16 6 0 -1.499410 7.859298 5.800351 17 6 0 -2.209308 7.235566 8.040507 18 6 0 -0.890976 7.007073 7.765314 19 6 0 2.997891 4.744383 11.268446 20 6 0 0.109665 6.428981 8.681390 21 6 0 -0.108444 6.398402 10.064206 22 6 0 0.832792 5.843588 10.916349 23 6 0 2.017529 5.316253 10.389621 24 6 0 2.251327 5.349064 9.010542 25 6 0 1.300622 5.902692 8.167342 26 6 0 0.062428 9.652390 2.751353 27 6 0 1.187926 9.325429 1.997110 28 6 0 1.313202 9.799664 0.701547 29 6 0 0.352916 10.600307 0.105815 30 6 0 -0.775597 10.932659 0.846891 31 6 0 -0.899278 10.457800 2.141316 32 1 0 4.042670 11.816548 5.974260 33 1 0 0.794660 12.524697 3.468843 34 1 0 0.904680 7.946505 5.320379 35 1 0 -2.219821 8.957024 4.135847 36 1 0 -2.757826 7.021900 8.945712 37 1 0 -1.011659 6.825451 10.485812 38 1 0 0.658184 5.825381 11.985897 39 1 0 3.170089 4.940662 8.605453 40 1 0 1.475463 5.924417 7.098192 41 1 0 1.961218 8.705369 2.430101 42 1 0 0.485423 10.953860 -0.909409 43 1 0 -1.558902 11.555976 0.432601 44 1 0 -0.946149 11.045176 4.900725 45 1 0 -0.210234 10.061413 6.177632 46 1 0 -0.494618 6.482310 3.614660 47 1 0 -2.270397 6.502885 3.599925 48 1 0 -1.365048 7.426652 2.389962 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.904243 0.000000 3 F 8.727951 5.419684 0.000000 4 O 4.649219 4.244142 4.789912 0.000000 5 N 5.471941 3.866009 5.515437 2.843526 0.000000 6 N 5.993656 5.175467 6.092504 3.092465 1.352357 7 N 7.660679 5.274615 5.430685 4.464358 2.190556 8 N 2.553179 5.243561 7.421332 2.764478 4.375481 9 N 9.348850 12.642889 13.126251 8.980353 10.105004 10 C 7.269008 5.814137 5.997094 4.048264 2.083772 11 C 6.607305 3.970143 5.092176 3.780097 1.344179 12 C 4.096520 3.020931 5.802501 2.419223 1.447663 13 C 4.035611 2.884032 4.879452 1.404467 2.488600 14 C 2.848912 2.997933 5.891216 2.441308 3.846296 15 C 3.717661 3.809068 5.631681 2.953836 5.045652 16 C 1.733260 4.215189 7.178921 2.944334 4.279973 17 C 1.718012 6.318618 9.539293 4.985388 5.939841 18 C 2.539606 6.326723 8.790604 4.078037 5.342967 19 C 8.191603 11.531764 12.233161 7.951334 9.113855 20 C 3.986070 7.607043 9.482283 4.744775 6.035499 21 C 4.704308 8.679839 10.820100 6.054574 7.004659 22 C 6.078621 9.902065 11.610774 6.935390 7.903095 23 C 6.760617 10.171861 11.196045 6.737149 7.950939 24 C 6.292505 9.279579 9.909360 5.591285 7.111914 25 C 4.975482 7.966960 8.981329 4.462867 6.105621 26 C 5.265226 2.373897 3.622776 2.358812 2.976266 27 C 6.429384 3.622433 2.346913 2.646287 3.596906 28 C 7.599745 4.074812 1.344881 4.030545 4.596192 29 C 7.843561 3.614760 2.351558 4.944207 5.069044 30 C 6.923851 2.342257 3.608198 4.795870 4.647166 31 C 5.599978 1.354620 4.065348 3.685062 3.638047 32 H 8.069578 6.888953 6.622844 4.774565 3.125368 33 H 6.765577 3.343980 4.897396 4.260255 2.133179 34 H 4.127086 4.781751 5.735769 0.974269 3.238747 35 H 2.848857 2.275562 6.230751 3.357460 4.114854 36 H 2.453907 7.229394 10.618153 6.047938 6.865123 37 H 4.432343 8.683954 11.343142 6.555923 7.251160 38 H 6.777330 10.756402 12.649893 7.952232 8.740822 39 H 7.114973 9.724719 9.754000 5.780282 7.443892 40 H 4.914935 7.361330 7.989384 3.627553 5.629904 41 H 6.571652 4.511214 2.587083 2.247720 3.718915 42 H 8.877733 4.500891 2.596520 5.987631 6.030931 43 H 7.363208 2.555095 4.506526 5.765293 5.380619 44 H 4.130939 2.333240 6.146424 3.360550 2.075368 45 H 3.542076 3.867951 6.737310 2.709417 2.045882 46 H 4.208284 4.652309 5.517025 2.615938 5.170075 47 H 3.467204 4.384688 6.609461 3.938415 5.954749 48 H 4.613183 3.474795 4.914372 3.348113 5.237590 6 7 8 9 10 6 N 0.000000 7 N 2.261264 0.000000 8 N 4.473210 6.431979 0.000000 9 N 9.128897 11.227402 7.624292 0.000000 10 C 1.320053 1.359442 5.759630 9.917452 0.000000 11 C 2.203405 1.321511 5.649917 11.283717 2.088243 12 C 2.438246 3.602031 3.345483 9.962148 3.475031 13 C 3.300566 4.376043 2.955624 9.967333 4.273138 14 C 4.630535 5.868245 2.474319 10.036605 5.726832 15 C 5.748320 6.878740 3.182314 10.375278 6.761191 16 C 4.757087 6.436849 1.302950 8.885038 6.015964 17 C 6.083912 8.071751 2.305147 7.760261 7.401992 18 C 5.280965 7.384802 1.379648 6.862048 6.588036 19 C 8.206657 10.361053 6.482037 1.159861 9.080305 20 C 5.645589 7.873055 2.463314 5.387457 6.876456 21 C 6.530666 8.781690 3.726328 4.831194 7.723609 22 C 7.238006 9.493453 4.871026 3.508683 8.325236 23 C 7.161918 9.377425 5.079522 2.595296 8.154780 24 C 6.362275 8.529463 4.247526 3.509287 7.352874 25 C 5.553061 7.738313 2.868465 4.832037 6.673320 26 C 3.993150 4.275954 4.420620 11.308265 4.589808 27 C 4.333184 4.331998 5.187474 11.482009 4.665196 28 C 5.394953 4.861604 6.538536 12.796507 5.476078 29 C 6.088785 5.318998 7.208881 13.881524 6.153515 30 C 5.852651 5.269544 6.681966 13.747345 6.096310 31 C 4.873319 4.766640 5.351282 12.525992 5.363168 32 H 2.099296 2.151367 6.393637 9.637697 1.080838 33 H 3.231563 2.148739 6.123979 12.220020 3.147828 34 H 3.266489 5.015762 1.926292 8.129251 4.389282 35 H 5.106478 6.101127 3.316506 10.930717 6.141738 36 H 6.955680 8.969598 3.347921 7.718617 8.262897 37 H 6.896169 9.101402 4.065804 5.634854 8.114296 38 H 8.056515 10.295738 5.827851 3.491280 9.113772 39 H 6.623255 8.677582 4.887637 3.492313 7.491781 40 H 5.165149 7.235691 2.525445 5.645565 6.255940 41 H 4.125980 4.411687 4.937700 10.681020 4.472446 42 H 7.024814 6.025748 8.283590 14.884017 6.961183 43 H 6.651706 5.946830 7.440764 14.657076 6.869747 44 H 3.262666 3.968803 4.036907 10.875024 4.124926 45 H 2.522423 4.196060 2.737390 9.113351 3.756040 46 H 5.645095 6.910070 3.002225 9.651619 6.643058 47 H 6.656269 7.875483 3.486596 10.576446 7.732292 48 H 6.074660 6.861068 4.184827 11.331547 6.938809 11 12 13 14 15 11 C 0.000000 12 C 2.522694 0.000000 13 C 3.346046 1.553559 0.000000 14 C 4.760592 2.549300 1.563840 0.000000 15 C 5.839173 3.921342 2.560264 1.535515 0.000000 16 C 5.443037 2.968052 2.521219 1.506476 2.487514 17 C 7.220794 4.774927 4.810248 3.917147 4.683968 18 C 6.668218 4.355223 4.256225 3.668883 4.359687 19 C 10.329724 8.891661 8.888839 8.909348 9.277192 20 C 7.372206 5.318639 5.261172 4.931386 5.495142 21 C 8.340796 6.338541 6.491863 6.137528 6.787128 22 C 9.211573 7.410086 7.553891 7.333995 7.902577 23 C 9.214981 7.603428 7.587584 7.528077 7.942609 24 C 8.347903 6.779688 6.569600 6.589165 6.879322 25 C 7.383796 5.594531 5.322068 5.229796 5.568222 26 C 3.218342 2.512414 1.526215 2.538098 3.003523 27 C 3.605781 3.567758 2.533144 3.629244 3.682303 28 C 4.237419 4.702530 3.806438 4.778953 4.684972 29 C 4.539658 5.064378 4.351021 5.133813 5.126178 30 C 4.232504 4.383417 3.849078 4.427651 4.658901 31 C 3.575566 3.107896 2.563003 3.125116 3.625102 32 H 3.131892 4.461682 5.200926 6.636395 7.615715 33 H 1.080476 2.854917 3.538898 4.813029 5.838216 34 H 4.374640 2.655255 1.924538 2.488097 3.075873 35 H 4.872867 2.750123 2.166492 1.092112 2.154494 36 H 8.144765 5.732939 5.869273 4.953822 5.683878 37 H 8.578979 6.487893 6.781117 6.303471 7.067070 38 H 10.039236 8.262399 8.510274 8.263381 8.882977 39 H 8.601447 7.242903 6.914294 7.064410 7.216410 40 H 6.851364 5.129050 4.619148 4.608344 4.789561 41 H 3.912806 3.807846 2.725394 3.871136 3.833109 42 H 5.363141 6.108954 5.433875 6.185467 6.094045 43 H 4.887315 5.066493 4.698367 5.102236 5.371950 44 H 2.733707 1.090368 2.190340 2.807961 4.226881 45 H 3.309038 1.090315 2.180529 2.761918 4.198668 46 H 6.023393 4.220517 2.781785 2.169513 1.092030 47 H 6.795360 4.715417 3.510907 2.171535 1.092350 48 H 5.800479 4.242391 2.824840 2.173977 1.092277 16 17 18 19 20 16 C 0.000000 17 C 2.431315 0.000000 18 C 2.226558 1.365994 0.000000 19 C 7.734886 6.613660 5.702191 0.000000 20 C 3.596569 2.537508 1.474675 4.227597 0.000000 21 C 4.716933 3.034770 2.503545 3.719581 1.400245 22 C 5.972912 4.411625 3.775459 2.453544 2.420875 23 C 6.316434 5.202716 4.266763 1.435436 2.792161 24 C 5.538468 4.939344 3.764791 2.453798 2.421007 25 C 4.155855 3.756627 2.486843 3.720113 1.399858 26 C 3.866640 6.243154 5.748608 10.258964 6.749662 27 C 4.882209 7.240951 6.555059 10.498553 7.364215 28 C 6.137883 8.534811 7.909094 11.834415 8.745736 29 C 6.585741 8.991430 8.551405 12.879909 9.539372 30 C 5.874199 8.214142 7.955383 12.694202 9.079987 31 C 4.527793 6.848315 6.598253 11.451443 7.747381 32 H 6.812101 8.021346 7.118974 8.895812 7.198816 33 H 5.697774 7.609129 7.193414 11.234825 8.049697 34 H 2.453085 4.195408 3.175629 7.072101 3.772442 35 H 2.120040 4.267306 4.329108 9.790037 5.699076 36 H 3.489719 1.079779 2.208775 6.611388 2.940055 37 H 4.822891 2.753556 2.729223 4.584741 2.161133 38 H 6.859519 5.077129 4.648614 2.675354 3.403671 39 H 6.179907 5.875684 4.633372 2.675763 3.403976 40 H 3.778627 4.023010 2.686491 4.593613 2.150931 41 H 4.904117 7.143546 6.283607 9.740659 6.905708 42 H 7.650932 10.059238 9.629248 13.898570 10.611274 43 H 6.517800 8.773210 8.654902 13.585937 9.854578 44 H 3.356373 5.095775 4.951282 9.787916 6.059490 45 H 2.579462 3.930904 3.509008 8.029898 4.423314 46 H 2.771813 4.805796 4.202429 8.590602 5.102916 47 H 2.697435 4.501036 4.416727 9.468548 5.611724 48 H 3.440348 5.716463 5.412505 10.249745 6.538516 21 22 23 24 25 21 C 0.000000 22 C 1.385601 0.000000 23 C 2.407635 1.399689 0.000000 24 C 2.789236 2.426705 1.399142 0.000000 25 C 2.414391 2.789157 2.407570 1.386120 0.000000 26 C 8.005963 9.042543 8.998203 7.904893 6.702708 27 C 8.679061 9.581344 9.337879 8.132068 7.056883 28 C 10.062258 10.964648 10.698403 9.472450 8.421677 29 C 10.818429 11.820503 11.681132 10.510646 9.378377 30 C 10.293856 11.396470 11.419688 10.343307 9.121418 31 C 8.937354 10.064403 10.147798 9.122048 7.867754 32 H 7.957117 8.390698 8.114829 7.365886 6.877654 33 H 9.046872 10.005199 10.067485 9.182702 8.135284 34 H 5.091850 5.978486 5.818409 4.709295 3.526917 35 H 6.793372 8.061459 8.385705 7.534666 6.162420 36 H 2.942618 4.261967 5.272393 5.281495 4.281295 37 H 1.084398 2.133404 3.385692 3.873398 3.401974 38 H 2.146851 1.083861 2.157575 3.408478 3.872992 39 H 3.873209 3.408589 2.157017 1.083981 2.147638 40 H 3.395683 3.872710 3.390753 2.142447 1.083570 41 H 8.239244 9.026601 8.651199 7.392642 6.419293 42 H 11.896432 12.887361 12.719986 11.529856 10.419513 43 H 11.021443 12.176228 12.282804 11.252763 9.998136 44 H 6.996841 8.149163 8.469470 7.717521 6.493374 45 H 5.341673 6.429105 6.724607 6.024193 4.851453 46 H 6.461642 7.448801 7.319199 6.159546 4.928059 47 H 6.817029 7.974617 8.117536 7.145073 5.828697 48 H 7.844130 8.946277 8.938130 7.824744 6.542658 26 27 28 29 30 26 C 0.000000 27 C 1.393748 0.000000 28 C 2.405791 1.385307 0.000000 29 C 2.825209 2.428899 1.384946 0.000000 30 C 2.443020 2.785967 2.380732 1.390394 0.000000 31 C 1.394886 2.378966 2.720505 2.394069 1.384314 32 H 5.559949 5.492992 6.270512 7.037910 7.091323 33 H 3.049770 3.543440 3.918241 3.899791 3.446001 34 H 3.196768 3.609125 4.993465 5.876971 5.634939 35 H 2.758444 4.040131 4.998671 5.055741 4.099530 36 H 7.296807 8.316146 9.604973 10.031226 9.209461 37 H 8.304643 9.118450 10.487266 11.129058 10.480156 38 H 10.013877 10.597492 11.981675 12.807399 12.337644 39 H 8.131939 8.174678 9.462011 10.593012 10.567296 40 H 5.898259 6.137638 7.480704 8.486307 8.320368 41 H 2.146032 1.081636 2.145997 3.402900 3.867496 42 H 3.908187 3.404871 2.147689 1.083161 2.162224 43 H 3.410126 3.868861 3.377269 2.162207 1.083387 44 H 2.752613 3.992842 4.928394 4.987649 4.058980 45 H 3.461362 4.469149 5.690068 6.121643 5.430976 46 H 3.332418 3.678417 4.770669 5.476149 5.248343 47 H 4.010178 4.742970 5.666703 5.989945 5.425543 48 H 2.668745 3.205832 3.956634 4.270926 3.875642 31 32 33 34 35 31 C 0.000000 32 H 6.400039 0.000000 33 H 2.983926 4.162710 0.000000 34 H 4.434784 5.025114 4.939649 0.000000 35 H 2.823883 7.125688 4.718080 3.490956 0.000000 36 H 7.845981 8.835435 8.537976 5.235636 5.212385 37 H 9.101494 8.414950 9.218571 5.622349 6.806270 38 H 10.990940 9.137210 10.836958 6.999218 8.928236 39 H 9.422506 7.413662 9.462822 4.995886 8.072154 40 H 7.124716 6.524644 7.563026 2.752318 5.623817 41 H 3.367023 5.154895 4.126391 3.169519 4.522608 42 H 3.386797 7.796354 4.661786 6.930384 6.063027 43 H 2.135604 7.883875 3.961873 6.556515 4.572242 44 H 2.821621 5.160988 2.696235 3.633653 2.562744 45 H 4.113848 4.605329 3.796725 2.539833 3.070342 46 H 4.258992 7.389776 6.180125 2.647902 3.061400 47 H 4.432703 8.586460 6.758252 3.889103 2.512483 48 H 3.076788 7.833377 5.640778 3.742895 2.474023 36 37 38 39 40 36 H 0.000000 37 H 2.336578 0.000000 38 H 4.726892 2.457391 0.000000 39 H 6.291860 4.957338 4.303464 0.000000 40 H 4.747477 4.298094 4.956553 2.472118 0.000000 41 H 8.219284 8.790140 10.065062 7.332759 5.455339 42 H 11.095151 12.212128 13.878763 11.571455 9.507741 43 H 9.719482 11.124046 13.085635 11.529148 9.238611 44 H 5.985887 7.000254 8.945379 8.242179 6.075791 45 H 4.836438 5.447398 7.241137 6.598712 4.561112 46 H 5.816647 6.899116 8.475737 6.380813 4.040725 47 H 5.392996 7.007418 8.908431 7.556106 5.157904 48 H 6.714278 8.125830 9.936776 8.085787 5.700232 41 42 43 44 45 41 H 0.000000 42 H 4.287891 0.000000 43 H 4.950475 2.518491 0.000000 44 H 4.475652 5.984597 4.538779 0.000000 45 H 4.538507 7.176806 6.087528 1.771962 0.000000 46 H 3.517997 6.436026 6.082786 4.762099 4.411313 47 H 4.911821 6.909400 6.005988 4.906946 4.853037 48 H 3.563814 5.172164 4.573856 4.424152 4.756260 46 47 48 46 H 0.000000 47 H 1.775959 0.000000 48 H 1.774631 1.771162 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2319107 0.0729739 0.0655469 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.4762988443 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4338426821 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-13308.chk" B after Tr= -0.000013 -0.000030 0.000033 Rot= 1.000000 0.000001 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 6.22D-15 for 3666. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 3665 3575. Iteration 1 A^-1*A deviation from unit magnitude is 6.44D-15 for 3666. Iteration 1 A^-1*A deviation from orthogonality is 2.26D-15 for 3671 3559. Error on total polarization charges = 0.01037 SCF Done: E(RwB97XD) = -1794.99735037 A.U. after 5 cycles NFock= 5 Conv=0.28D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000002404 0.000003732 0.000001725 2 9 0.000002683 0.000000759 0.000002066 3 9 0.000001050 -0.000000877 -0.000002143 4 8 0.000001565 -0.000002383 0.000003661 5 7 -0.000003680 -0.000002991 -0.000001842 6 7 0.000000469 0.000000910 -0.000002817 7 7 0.000005827 -0.000003209 0.000000203 8 7 0.000000816 0.000000719 0.000001948 9 7 -0.000002437 0.000000142 -0.000006300 10 6 0.000004927 0.000001470 0.000000571 11 6 0.000001608 -0.000002215 0.000002608 12 6 0.000001754 -0.000000461 -0.000001829 13 6 -0.000002135 0.000000801 0.000001613 14 6 -0.000001673 0.000004410 0.000000245 15 6 -0.000003574 0.000000438 -0.000001727 16 6 0.000000717 -0.000001994 0.000002150 17 6 0.000002261 0.000000632 -0.000001465 18 6 -0.000000752 0.000001189 0.000000756 19 6 0.000002018 -0.000007749 0.000004234 20 6 -0.000000926 -0.000000194 -0.000002188 21 6 -0.000000601 -0.000001351 0.000002086 22 6 0.000000623 -0.000000341 -0.000000571 23 6 0.000000163 -0.000000029 -0.000002250 24 6 -0.000000116 -0.000001173 -0.000001662 25 6 0.000002363 -0.000000991 -0.000002255 26 6 -0.000002842 0.000003202 -0.000001249 27 6 -0.000000528 -0.000000355 0.000000475 28 6 -0.000001253 -0.000000714 0.000000505 29 6 -0.000002006 0.000002560 -0.000000012 30 6 -0.000002292 -0.000000066 0.000003655 31 6 0.000001755 0.000000872 -0.000000816 32 1 0.000001586 -0.000002885 -0.000001733 33 1 0.000000656 0.000000500 0.000000461 34 1 -0.000000327 0.000000057 -0.000001358 35 1 0.000000375 0.000003445 0.000000023 36 1 -0.000000300 0.000002005 0.000000569 37 1 0.000001375 0.000000102 0.000000582 38 1 0.000000473 -0.000000874 0.000000334 39 1 -0.000000768 -0.000003066 -0.000002080 40 1 -0.000000876 -0.000001699 0.000000442 41 1 -0.000001648 0.000000031 -0.000001519 42 1 -0.000000867 0.000000668 -0.000000234 43 1 0.000000223 0.000001652 0.000001264 44 1 0.000000773 0.000000727 0.000002166 45 1 0.000000322 -0.000000232 -0.000000504 46 1 -0.000000909 0.000000600 0.000000680 47 1 -0.000001483 0.000002830 0.000000995 48 1 -0.000001984 0.000001397 0.000000535 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007749 RMS 0.000001987 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000005546 RMS 0.000001233 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 43 42 45 44 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 DE= 8.46D-10 DEPred=-1.12D-11 R=-7.57D+01 Trust test=-7.57D+01 RLast= 2.43D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 0 -1 0 -1 -1 -1 0 0 -1 -1 0 0 -1 0 ITU= -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 0 0 ITU= -1 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 -1 -1 0 -1 -1 0 -1 -1 ITU= 0 0 -1 0 0 -1 0 -1 -1 0 0 -1 -1 -1 -1 0 0 -1 0 -1 ITU= 0 0 -1 0 -1 0 -1 0 -1 0 1 -1 0 0 0 0 0 -1 0 0 Eigenvalues --- 0.00000 0.00060 0.00120 0.00201 0.00402 Eigenvalues --- 0.00445 0.00632 0.00703 0.00875 0.01100 Eigenvalues --- 0.01181 0.01296 0.01391 0.01670 0.01855 Eigenvalues --- 0.01900 0.02003 0.02055 0.02086 0.02136 Eigenvalues --- 0.02188 0.02199 0.02221 0.02241 0.02268 Eigenvalues --- 0.02284 0.02327 0.02423 0.02475 0.02638 Eigenvalues --- 0.02782 0.02924 0.03298 0.03665 0.04328 Eigenvalues --- 0.04520 0.04713 0.04854 0.05025 0.05369 Eigenvalues --- 0.05569 0.05758 0.05939 0.06427 0.06956 Eigenvalues --- 0.07437 0.07588 0.08533 0.09089 0.10585 Eigenvalues --- 0.11802 0.12646 0.13574 0.13933 0.14213 Eigenvalues --- 0.14719 0.15017 0.15169 0.15685 0.15712 Eigenvalues --- 0.15784 0.15977 0.16049 0.16205 0.16469 Eigenvalues --- 0.16854 0.17951 0.19153 0.19390 0.20756 Eigenvalues --- 0.21041 0.21409 0.21736 0.22101 0.22417 Eigenvalues --- 0.22815 0.23029 0.23341 0.23990 0.24337 Eigenvalues --- 0.24562 0.25082 0.25557 0.26526 0.27396 Eigenvalues --- 0.27748 0.28800 0.29890 0.30168 0.30975 Eigenvalues --- 0.31204 0.32476 0.32836 0.33158 0.33623 Eigenvalues --- 0.34440 0.34494 0.34676 0.34851 0.35216 Eigenvalues --- 0.35295 0.35391 0.35549 0.35574 0.35632 Eigenvalues --- 0.35824 0.35970 0.36246 0.36397 0.36664 Eigenvalues --- 0.37400 0.38034 0.38944 0.39586 0.40564 Eigenvalues --- 0.41860 0.42180 0.43006 0.43248 0.44439 Eigenvalues --- 0.45016 0.45527 0.46246 0.46478 0.47319 Eigenvalues --- 0.48133 0.48571 0.49125 0.49673 0.50740 Eigenvalues --- 0.51744 0.52797 0.53382 0.54976 0.58881 Eigenvalues --- 0.60466 0.63053 1.27656 Eigenvalue 1 is 7.85D-08 Eigenvector: D64 D66 A85 D68 D75 1 -0.29467 -0.28368 0.22158 -0.22073 -0.18945 D63 D38 D65 D36 D42 1 -0.18318 0.17499 -0.17220 0.15465 0.15371 En-DIIS/RFO-DIIS IScMMF= 0 using points: 138 137 136 135 134 RFO step: Lambda=-6.77193391D-10. DidBck=T Rises=F RFO-DIIS coefs: 0.01009 0.71038 0.06341 0.10013 0.11598 Iteration 1 RMS(Cart)= 0.00006691 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27539 0.00000 0.00000 0.00000 0.00000 3.27539 R2 3.24657 0.00000 0.00000 0.00000 0.00000 3.24657 R3 2.55986 0.00000 0.00000 0.00000 0.00000 2.55986 R4 2.54146 0.00000 0.00001 0.00000 0.00000 2.54146 R5 2.65406 0.00000 0.00001 0.00000 0.00000 2.65406 R6 1.84110 0.00000 0.00000 0.00000 0.00000 1.84110 R7 2.55558 0.00000 0.00000 0.00000 0.00000 2.55559 R8 2.54013 0.00000 0.00000 0.00000 0.00000 2.54013 R9 2.73569 0.00000 -0.00001 0.00000 -0.00001 2.73568 R10 2.49454 0.00000 0.00000 0.00000 0.00000 2.49454 R11 2.56897 0.00000 0.00000 0.00000 0.00000 2.56897 R12 2.49729 0.00000 0.00000 0.00000 0.00000 2.49730 R13 2.46222 0.00000 0.00000 0.00000 0.00000 2.46222 R14 2.60716 0.00000 0.00000 0.00000 0.00000 2.60716 R15 2.19182 -0.00001 0.00000 0.00000 -0.00001 2.19181 R16 2.04249 0.00000 0.00000 0.00000 0.00000 2.04249 R17 2.04180 0.00000 0.00000 0.00000 0.00000 2.04180 R18 2.93580 0.00000 -0.00001 0.00000 -0.00001 2.93579 R19 2.06050 0.00000 0.00000 0.00000 0.00000 2.06050 R20 2.06040 0.00000 0.00000 0.00000 0.00000 2.06040 R21 2.95523 0.00000 -0.00001 0.00000 -0.00001 2.95522 R22 2.88413 0.00000 0.00000 0.00000 0.00000 2.88413 R23 2.90170 0.00000 0.00000 0.00000 0.00000 2.90171 R24 2.84683 0.00000 0.00001 0.00000 0.00001 2.84683 R25 2.06379 0.00000 0.00000 0.00000 0.00000 2.06379 R26 2.06364 0.00000 0.00000 0.00000 0.00000 2.06364 R27 2.06424 0.00000 0.00000 0.00000 0.00000 2.06424 R28 2.06411 0.00000 0.00000 0.00000 0.00000 2.06411 R29 2.58135 0.00000 0.00000 0.00000 0.00000 2.58135 R30 2.04049 0.00000 0.00000 0.00000 0.00000 2.04049 R31 2.78673 0.00000 0.00000 0.00000 0.00000 2.78674 R32 2.71258 0.00000 0.00000 0.00000 0.00001 2.71259 R33 2.64608 0.00000 0.00001 0.00000 0.00001 2.64609 R34 2.64535 0.00000 0.00001 0.00000 0.00001 2.64535 R35 2.61841 0.00000 0.00000 0.00000 0.00000 2.61841 R36 2.04922 0.00000 0.00000 0.00000 0.00000 2.04922 R37 2.64503 0.00000 0.00000 0.00000 0.00000 2.64503 R38 2.04820 0.00000 0.00000 0.00000 0.00000 2.04820 R39 2.64399 0.00000 0.00000 0.00000 0.00000 2.64400 R40 2.61939 0.00000 0.00000 0.00000 0.00000 2.61939 R41 2.04843 0.00000 0.00000 0.00000 0.00000 2.04843 R42 2.04765 0.00000 0.00000 0.00000 0.00000 2.04765 R43 2.63380 0.00000 0.00000 0.00000 0.00000 2.63380 R44 2.63595 0.00000 -0.00001 0.00000 -0.00001 2.63595 R45 2.61785 0.00000 0.00000 0.00000 0.00000 2.61785 R46 2.04400 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61717 0.00000 0.00000 0.00000 0.00000 2.61717 R48 2.62746 0.00000 0.00000 0.00000 0.00000 2.62747 R49 2.04688 0.00000 0.00000 0.00000 0.00000 2.04688 R50 2.61597 0.00000 -0.00001 0.00000 -0.00001 2.61597 R51 2.04730 0.00000 0.00000 0.00000 0.00000 2.04730 A1 1.56333 0.00000 -0.00001 0.00000 -0.00001 1.56332 A2 1.86063 0.00000 0.00000 0.00000 0.00001 1.86064 A3 1.91280 0.00000 -0.00001 0.00000 -0.00001 1.91280 A4 2.11298 0.00000 0.00000 0.00000 0.00000 2.11298 A5 2.25553 0.00000 0.00001 0.00000 0.00001 2.25553 A6 1.78837 0.00000 0.00001 0.00000 0.00001 1.78837 A7 1.78572 0.00000 0.00000 0.00000 0.00000 1.78572 A8 1.95767 0.00000 0.00000 0.00000 0.00000 1.95767 A9 2.00894 0.00000 0.00000 0.00000 0.00000 2.00893 A10 2.12277 0.00000 0.00000 0.00000 0.00000 2.12277 A11 2.15146 0.00000 0.00000 0.00000 0.00000 2.15146 A12 1.92893 0.00000 0.00000 0.00000 0.00000 1.92894 A13 2.14437 0.00000 0.00000 0.00000 0.00000 2.14437 A14 2.20985 0.00000 0.00000 0.00000 0.00000 2.20985 A15 1.95449 0.00000 0.00000 0.00000 0.00000 1.95450 A16 1.90064 0.00000 0.00001 0.00000 0.00001 1.90064 A17 1.86027 0.00000 0.00000 0.00000 0.00000 1.86028 A18 1.93132 0.00000 0.00001 0.00000 0.00001 1.93134 A19 1.91788 0.00000 -0.00001 0.00000 -0.00001 1.91787 A20 1.89710 0.00000 -0.00001 0.00000 -0.00001 1.89709 A21 1.91354 0.00000 0.00000 0.00000 0.00000 1.91354 A22 1.92944 0.00000 0.00001 0.00000 0.00001 1.92945 A23 1.86963 0.00000 0.00001 0.00000 0.00001 1.86964 A24 1.91503 0.00000 -0.00002 0.00000 -0.00002 1.91501 A25 1.90809 0.00000 0.00000 0.00000 0.00000 1.90809 A26 1.92754 0.00000 0.00000 0.00000 0.00000 1.92754 A27 1.94412 0.00000 0.00001 0.00000 0.00000 1.94412 A28 1.92664 0.00000 -0.00001 0.00000 0.00000 1.92663 A29 1.88491 0.00000 -0.00001 0.00000 -0.00001 1.88490 A30 1.91483 0.00000 0.00000 0.00000 0.00000 1.91484 A31 1.90222 0.00000 0.00000 0.00000 0.00000 1.90222 A32 1.88994 0.00000 0.00001 0.00000 0.00001 1.88994 A33 1.92286 0.00000 -0.00001 0.00000 -0.00001 1.92285 A34 1.92532 0.00000 -0.00001 0.00000 0.00000 1.92531 A35 1.92877 0.00000 0.00000 0.00000 0.00000 1.92877 A36 1.89866 0.00000 0.00000 0.00000 0.00000 1.89867 A37 1.89667 0.00000 0.00000 0.00000 0.00000 1.89667 A38 1.89083 0.00000 0.00000 0.00000 0.00000 1.89083 A39 1.98477 0.00000 0.00000 0.00000 0.00000 1.98478 A40 2.14639 0.00000 -0.00001 0.00000 -0.00001 2.14638 A41 2.15193 0.00000 0.00001 0.00000 0.00001 2.15193 A42 1.92594 0.00000 0.00001 0.00000 0.00001 1.92595 A43 2.10975 0.00000 -0.00001 0.00000 -0.00001 2.10973 A44 2.24728 0.00000 0.00000 0.00000 0.00000 2.24728 A45 1.99295 0.00000 0.00000 0.00000 0.00000 1.99295 A46 2.08175 0.00000 0.00000 0.00000 0.00000 2.08175 A47 2.20844 0.00000 0.00000 0.00000 0.00000 2.20844 A48 2.11337 0.00000 0.00000 0.00000 -0.00001 2.11336 A49 2.09042 0.00000 0.00001 0.00000 0.00001 2.09043 A50 2.07939 0.00000 0.00000 0.00000 0.00000 2.07939 A51 2.10630 0.00000 0.00000 0.00000 0.00000 2.10630 A52 2.10029 0.00000 0.00000 0.00000 0.00000 2.10029 A53 2.07645 0.00000 0.00000 0.00000 0.00000 2.07645 A54 2.08794 0.00000 0.00000 0.00000 0.00000 2.08794 A55 2.09922 0.00000 0.00000 0.00000 0.00000 2.09921 A56 2.09599 0.00000 0.00000 0.00000 0.00000 2.09599 A57 2.09184 0.00000 0.00000 0.00000 0.00000 2.09185 A58 2.09286 0.00000 -0.00001 0.00000 -0.00001 2.09286 A59 2.09847 0.00000 0.00000 0.00000 0.00000 2.09847 A60 2.08788 0.00000 0.00000 0.00000 0.00000 2.08788 A61 2.09572 0.00000 0.00000 0.00000 0.00000 2.09572 A62 2.09958 0.00000 0.00000 0.00000 0.00000 2.09958 A63 2.10633 0.00000 0.00000 0.00000 0.00000 2.10633 A64 2.08526 0.00000 0.00000 0.00000 0.00000 2.08526 A65 2.09158 0.00000 0.00000 0.00000 0.00000 2.09158 A66 2.09923 0.00000 0.00001 0.00000 0.00001 2.09924 A67 2.13977 -0.00001 -0.00001 0.00000 -0.00001 2.13976 A68 2.04377 0.00000 0.00000 0.00000 0.00000 2.04377 A69 2.09304 0.00000 0.00000 0.00000 0.00000 2.09304 A70 2.08883 0.00000 0.00000 0.00000 0.00000 2.08884 A71 2.10130 0.00000 0.00000 0.00000 0.00000 2.10130 A72 2.06890 0.00000 0.00000 0.00000 0.00000 2.06891 A73 2.07603 0.00000 0.00000 0.00000 0.00000 2.07603 A74 2.13825 0.00000 0.00000 0.00000 0.00000 2.13824 A75 2.06201 0.00000 0.00000 0.00000 0.00000 2.06201 A76 2.10255 0.00000 0.00000 0.00000 0.00000 2.10255 A77 2.11863 0.00000 0.00000 0.00000 0.00000 2.11863 A78 2.08163 0.00000 0.00000 0.00000 0.00000 2.08163 A79 2.11828 0.00000 0.00000 0.00000 0.00000 2.11828 A80 2.08327 0.00000 0.00000 0.00000 0.00000 2.08327 A81 2.08378 0.00000 -0.00001 0.00000 -0.00001 2.08377 A82 2.05169 0.00000 0.00000 0.00000 0.00000 2.05169 A83 2.14767 0.00000 0.00001 0.00000 0.00001 2.14768 A84 3.14146 0.00000 0.00004 0.00000 0.00004 3.14150 A85 3.14193 0.00000 -0.00004 -0.00001 -0.00005 3.14188 D1 0.00027 0.00000 -0.00001 0.00000 -0.00001 0.00025 D2 3.12759 0.00000 0.00002 0.00000 0.00003 3.12762 D3 0.00806 0.00000 0.00001 0.00000 0.00001 0.00807 D4 -3.11309 0.00000 0.00000 0.00000 0.00000 -3.11309 D5 1.26431 0.00000 0.00003 0.00001 0.00004 1.26435 D6 -0.84915 0.00000 0.00005 0.00001 0.00006 -0.84909 D7 -2.95016 0.00000 0.00004 0.00001 0.00004 -2.95012 D8 0.00508 0.00000 0.00000 0.00000 0.00000 0.00508 D9 3.08669 0.00000 -0.00003 0.00000 -0.00003 3.08666 D10 -0.00610 0.00000 0.00001 0.00000 0.00001 -0.00609 D11 -3.14017 0.00000 0.00002 0.00000 0.00002 -3.14016 D12 -3.08135 0.00000 0.00004 0.00000 0.00003 -3.08132 D13 0.06776 0.00000 0.00005 0.00000 0.00005 0.06781 D14 -1.58266 0.00000 0.00001 -0.00001 0.00000 -1.58267 D15 2.55891 0.00000 -0.00001 -0.00001 -0.00002 2.55889 D16 0.51520 0.00000 0.00000 -0.00001 -0.00001 0.51519 D17 1.48595 0.00000 -0.00002 -0.00001 -0.00003 1.48592 D18 -0.65566 0.00000 -0.00004 -0.00001 -0.00005 -0.65571 D19 -2.69937 0.00000 -0.00003 -0.00001 -0.00004 -2.69941 D20 -0.00261 0.00000 -0.00001 0.00000 0.00000 -0.00261 D21 3.13198 0.00000 0.00001 0.00000 0.00001 3.13199 D22 -0.00087 0.00000 0.00001 -0.00001 0.00000 -0.00086 D23 -3.13534 0.00000 -0.00001 0.00000 -0.00001 -3.13534 D24 0.00414 0.00000 -0.00001 0.00001 -0.00001 0.00413 D25 3.13786 0.00000 -0.00002 0.00000 -0.00002 3.13784 D26 -0.00854 0.00000 0.00001 0.00000 0.00002 -0.00852 D27 -3.13581 0.00000 -0.00002 0.00000 -0.00002 -3.13584 D28 0.01516 0.00000 0.00000 0.00000 -0.00001 0.01515 D29 -3.13629 0.00000 -0.00001 0.00000 -0.00001 -3.13630 D30 0.95263 0.00000 0.00001 0.00000 0.00001 0.95264 D31 3.07477 0.00000 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0.00000 -0.00002 -3.13850 D50 2.04345 0.00000 -0.00001 0.00000 -0.00001 2.04344 D51 -1.06625 0.00000 -0.00001 0.00000 -0.00001 -1.06626 D52 -2.13102 0.00000 -0.00003 0.00000 -0.00003 -2.13105 D53 1.04247 0.00000 -0.00003 0.00000 -0.00003 1.04244 D54 1.00705 0.00000 -0.00001 0.00000 -0.00001 1.00704 D55 3.10353 0.00000 -0.00002 0.00000 -0.00001 3.10351 D56 -1.08915 0.00000 -0.00001 0.00000 -0.00001 -1.08916 D57 -1.13154 0.00000 -0.00001 0.00000 -0.00001 -1.13155 D58 0.96493 0.00000 -0.00001 0.00000 -0.00001 0.96492 D59 3.05544 0.00000 -0.00001 0.00000 -0.00001 3.05543 D60 3.08503 0.00000 -0.00002 0.00000 -0.00002 3.08501 D61 -1.10168 0.00000 -0.00003 0.00000 -0.00003 -1.10171 D62 0.98883 0.00000 -0.00002 0.00000 -0.00002 0.98880 D63 2.36975 0.00000 -0.00006 0.00001 -0.00005 2.36970 D64 -0.78747 0.00000 -0.00002 0.00001 -0.00001 -0.78748 D65 -1.76450 0.00000 -0.00006 0.00001 -0.00005 -1.76455 D66 1.36146 0.00000 -0.00002 0.00001 -0.00001 1.36146 D67 0.30971 0.00000 -0.00005 0.00000 -0.00004 0.30966 D68 -2.84751 0.00000 -0.00001 0.00001 0.00000 -2.84751 D69 -0.01465 0.00000 -0.00001 0.00000 0.00000 -0.01466 D70 3.13764 0.00000 0.00000 0.00000 0.00000 3.13763 D71 3.10444 0.00000 0.00000 0.00001 0.00001 3.10445 D72 -0.02645 0.00000 0.00001 0.00000 0.00001 -0.02645 D73 2.83199 0.00000 -0.00002 0.00000 -0.00001 2.83198 D74 -0.30739 0.00000 -0.00002 0.00000 -0.00002 -0.30741 D75 -0.32079 0.00000 -0.00003 0.00001 -0.00001 -0.32080 D76 2.82302 0.00000 -0.00003 0.00001 -0.00002 2.82300 D77 3.13259 0.00000 0.00000 -0.00001 0.00000 3.13258 D78 -0.02754 0.00000 -0.00001 -0.00001 -0.00001 -0.02755 D79 -0.01121 0.00000 0.00000 0.00000 0.00000 -0.01121 D80 3.11185 0.00000 -0.00001 0.00000 -0.00001 3.11185 D81 -3.13624 0.00000 0.00001 0.00001 0.00002 -3.13622 D82 -0.00114 0.00000 -0.00001 0.00000 -0.00001 -0.00114 D83 0.00753 0.00000 0.00001 0.00000 0.00001 0.00754 D84 -3.14056 0.00000 -0.00001 0.00000 -0.00001 -3.14057 D85 0.00729 0.00000 -0.00001 0.00000 -0.00001 0.00728 D86 3.13921 0.00000 0.00000 0.00000 0.00000 3.13921 D87 -3.11602 0.00000 0.00000 0.00000 0.00000 -3.11603 D88 0.01590 0.00000 0.00000 0.00000 0.00001 0.01591 D89 3.13795 0.00000 0.00002 0.00001 0.00003 3.13798 D90 0.00039 0.00000 0.00001 0.00000 0.00001 0.00040 D91 0.00601 0.00000 0.00001 0.00000 0.00001 0.00603 D92 -3.13155 0.00000 0.00000 0.00000 0.00000 -3.13155 D93 -3.14158 0.00000 -0.00001 0.00000 -0.00001 -3.14159 D94 0.00317 0.00000 0.00001 0.00000 0.00000 0.00317 D95 -0.00402 0.00000 0.00000 0.00000 0.00000 -0.00401 D96 3.14073 0.00000 0.00002 0.00000 0.00002 3.14075 D97 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00002 D98 -3.13508 0.00000 0.00001 0.00000 0.00001 -3.13507 D99 3.13843 0.00000 -0.00003 0.00000 -0.00003 3.13840 D100 0.00335 0.00000 -0.00001 0.00000 -0.00001 0.00335 D101 -3.10965 0.00000 0.00000 0.00000 -0.00001 -3.10966 D102 0.02720 0.00000 0.00000 0.00000 0.00000 0.02720 D103 0.00176 0.00000 0.00000 0.00000 0.00000 0.00175 D104 3.13861 0.00000 0.00000 0.00000 0.00000 3.13861 D105 -0.02217 0.00000 0.00002 0.00000 0.00002 -0.02215 D106 3.10870 0.00000 0.00002 0.00000 0.00002 3.10872 D107 -3.13282 0.00000 0.00002 0.00000 0.00002 -3.13280 D108 -0.00195 0.00000 0.00002 0.00000 0.00002 -0.00193 D109 3.13918 0.00000 -0.00001 0.00000 -0.00001 3.13917 D110 -0.00042 0.00000 -0.00001 0.00000 -0.00001 -0.00043 D111 0.00237 0.00000 -0.00001 0.00000 -0.00001 0.00235 D112 -3.13724 0.00000 -0.00001 0.00000 -0.00001 -3.13725 D113 -3.14043 0.00000 0.00001 0.00000 0.00001 -3.14043 D114 0.00061 0.00000 0.00001 0.00000 0.00002 0.00063 D115 -0.00084 0.00000 0.00001 0.00000 0.00000 -0.00083 D116 3.14021 0.00000 0.00001 0.00000 0.00002 3.14022 D117 0.00068 0.00000 0.00001 0.00000 0.00001 0.00069 D118 3.14116 0.00000 0.00000 0.00001 0.00000 3.14117 D119 -3.14036 0.00000 0.00000 0.00000 0.00000 -3.14036 D120 0.00013 0.00000 -0.00001 0.00000 -0.00001 0.00012 D121 3.13178 0.00000 -0.00002 0.00000 -0.00002 3.13176 D122 0.00074 0.00000 -0.00002 0.00000 -0.00002 0.00071 D123 -0.00872 0.00000 -0.00001 0.00000 -0.00001 -0.00874 D124 -3.13977 0.00000 -0.00001 -0.00001 -0.00001 -3.13979 Item Value Threshold Converged? Maximum Force 0.000006 0.000002 NO RMS Force 0.000001 0.000001 NO Maximum Displacement 0.000373 0.000006 NO RMS Displacement 0.000067 0.000004 NO Predicted change in Energy=-9.079201D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992908 7.927664 6.677241 2 9 0 -2.007023 10.812349 2.835654 3 9 0 2.412016 9.469430 -0.000122 4 8 0 1.072981 8.393432 4.471207 5 7 0 1.117263 11.169695 5.084437 6 7 0 2.151772 10.906543 5.914747 7 7 0 2.699672 12.550843 4.462375 8 7 0 -0.511384 7.358190 6.486227 9 7 0 3.789805 4.281909 11.978601 10 6 0 3.071524 11.759312 5.503184 11 6 0 1.464088 12.145307 4.227286 12 6 0 -0.104880 10.396145 5.145309 13 6 0 -0.064485 9.169026 4.193430 14 6 0 -1.365203 8.319456 4.372166 15 6 0 -1.373782 7.104261 3.433529 16 6 0 -1.499387 7.859306 5.800360 17 6 0 -2.209265 7.235633 8.040532 18 6 0 -0.890945 7.007092 7.765324 19 6 0 2.997857 4.744254 11.268442 20 6 0 0.109690 6.428975 8.681393 21 6 0 -0.108400 6.398438 10.064216 22 6 0 0.832820 5.843600 10.916359 23 6 0 2.017519 5.316181 10.389625 24 6 0 2.251299 5.348947 9.010541 25 6 0 1.300617 5.902614 8.167341 26 6 0 0.062452 9.652387 2.751352 27 6 0 1.187972 9.325456 1.997128 28 6 0 1.313246 9.799674 0.701558 29 6 0 0.352929 10.600264 0.105798 30 6 0 -0.775607 10.932580 0.846857 31 6 0 -0.899271 10.457751 2.141291 32 1 0 4.042599 11.816638 5.974285 33 1 0 0.794625 12.524707 3.468799 34 1 0 0.904676 7.946524 5.320411 35 1 0 -2.219801 8.957055 4.135860 36 1 0 -2.757780 7.022005 8.945749 37 1 0 -1.011584 6.825548 10.485827 38 1 0 0.658224 5.825429 11.985912 39 1 0 3.170024 4.940464 8.605445 40 1 0 1.475444 5.924294 7.098189 41 1 0 1.961282 8.705433 2.430136 42 1 0 0.485429 10.953793 -0.909436 43 1 0 -1.558936 11.555852 0.432545 44 1 0 -0.946204 11.045178 4.900701 45 1 0 -0.210282 10.061442 6.177612 46 1 0 -0.494609 6.482341 3.614644 47 1 0 -2.270391 6.502907 3.599936 48 1 0 -1.365066 7.426681 2.389959 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.904199 0.000000 3 F 8.727968 5.419682 0.000000 4 O 4.649191 4.244127 4.789945 0.000000 5 N 5.471864 3.865991 5.515435 2.843527 0.000000 6 N 5.993567 5.175448 6.092511 3.092462 1.352358 7 N 7.660606 5.274614 5.430628 4.464333 2.190559 8 N 2.553185 5.243551 7.421342 2.764460 4.375508 9 N 9.348858 12.642917 13.126252 8.980352 10.105126 10 C 7.268925 5.814129 5.997072 4.048247 2.083778 11 C 6.607239 3.970141 5.092137 3.780083 1.344178 12 C 4.096453 3.020907 5.802501 2.419221 1.447659 13 C 4.035587 2.884011 4.879465 1.404470 2.488594 14 C 2.848911 2.997885 5.891242 2.441316 3.846275 15 C 3.717692 3.808984 5.631718 2.953876 5.045647 16 C 1.733263 4.215168 7.178939 2.944319 4.279962 17 C 1.718012 6.318588 9.539298 4.985350 5.939792 18 C 2.539612 6.326710 8.790610 4.078009 5.342970 19 C 8.191611 11.531804 12.233194 7.951355 9.113992 20 C 3.986077 7.607043 9.482287 4.744753 6.035538 21 C 4.704308 8.679832 10.820092 6.054536 7.004666 22 C 6.078622 9.902069 11.610773 6.935366 7.903133 23 C 6.760623 10.171886 11.196068 6.737158 7.951044 24 C 6.292518 9.279617 9.909402 5.591321 7.112063 25 C 4.975499 7.966986 8.981360 4.462891 6.105739 26 C 5.265216 2.373888 3.622780 2.358822 2.976262 27 C 6.429389 3.622425 2.346917 2.646310 3.596900 28 C 7.599748 4.074808 1.344884 4.030571 4.596194 29 C 7.843551 3.614757 2.351562 4.944227 5.069054 30 C 6.923823 2.342254 3.608202 4.795880 4.647178 31 C 5.599956 1.354619 4.065348 3.685065 3.638047 32 H 8.069487 6.888942 6.622818 4.774538 3.125372 33 H 6.765524 3.343990 4.897354 4.260251 2.133176 34 H 4.127046 4.781732 5.735798 0.974269 3.238782 35 H 2.848852 2.275506 6.230779 3.357460 4.114799 36 H 2.453901 7.229357 10.618158 6.047897 6.865058 37 H 4.432339 8.683929 11.343115 6.555862 7.251111 38 H 6.777325 10.756399 12.649882 7.952197 8.740838 39 H 7.114989 9.724779 9.754070 5.780355 7.444101 40 H 4.914963 7.361376 7.989441 3.627624 5.630073 41 H 6.571669 4.511206 2.587084 2.247754 3.718907 42 H 8.877722 4.500891 2.596521 5.987652 6.030948 43 H 7.363169 2.555095 4.506530 5.765299 5.380637 44 H 4.130857 2.333231 6.146437 3.360555 2.075370 45 H 3.541983 3.867922 6.737308 2.709398 2.045882 46 H 4.208320 4.652224 5.517038 2.615971 5.170078 47 H 3.467243 4.384607 6.609509 3.938443 5.954734 48 H 4.613204 3.474694 4.914433 3.348175 5.237587 6 7 8 9 10 6 N 0.000000 7 N 2.261261 0.000000 8 N 4.473231 6.431990 0.000000 9 N 9.129034 11.227525 7.624297 0.000000 10 C 1.320054 1.359440 5.759642 9.917586 0.000000 11 C 2.203400 1.321512 5.649937 11.283833 2.088243 12 C 2.438241 3.602032 3.345516 9.962246 3.475031 13 C 3.300559 4.376023 2.955632 9.967365 4.273124 14 C 4.630517 5.868218 2.474327 10.036621 5.726810 15 C 5.748332 6.878721 3.182322 10.375286 6.761192 16 C 4.757068 6.436833 1.302951 8.885043 6.015944 17 C 6.083846 8.071699 2.305143 7.760265 7.401928 18 C 5.280955 7.384794 1.379648 6.862051 6.588023 19 C 8.206809 10.361192 6.482053 1.159858 9.080456 20 C 5.645622 7.873080 2.463317 5.387459 6.876480 21 C 6.530657 8.781684 3.726329 4.831208 7.723594 22 C 7.238035 9.493480 4.871031 3.508703 8.325258 23 C 7.162032 9.377524 5.079534 2.595296 8.154886 24 C 6.362446 8.529605 4.247545 3.509267 7.353034 25 C 5.553192 7.738415 2.868483 4.832023 6.673437 26 C 3.993148 4.275929 4.420624 11.308286 4.589796 27 C 4.333183 4.331950 5.187480 11.482017 4.665174 28 C 5.394963 4.861568 6.538540 12.796515 5.476069 29 C 6.088804 5.318996 7.208880 13.881541 6.153529 30 C 5.852669 5.269564 6.681958 13.747369 6.096333 31 C 4.873320 4.766640 5.351280 12.526019 5.363171 32 H 2.099296 2.151367 6.393638 9.637835 1.080837 33 H 3.231558 2.148740 6.124004 12.220129 3.147828 34 H 3.266526 5.015774 1.926263 8.129260 4.389304 35 H 5.106426 6.101077 3.316516 10.930734 6.141689 36 H 6.955595 8.969530 3.347920 7.718626 8.262815 37 H 6.896094 9.101341 4.065797 5.634875 8.114218 38 H 8.056515 10.295742 5.827853 3.491319 9.113767 39 H 6.623503 8.677795 4.887663 3.492278 7.492023 40 H 5.165342 7.235842 2.525478 5.645540 6.256114 41 H 4.125977 4.411620 4.937713 10.681023 4.472409 42 H 7.024841 6.025760 8.283587 14.884033 6.961209 43 H 6.651728 5.946871 7.440752 14.657104 6.869784 44 H 3.262662 3.968825 4.036934 10.875121 4.124938 45 H 2.522418 4.196068 2.737421 9.113461 3.756044 46 H 5.645119 6.910050 3.002229 9.651626 6.643065 47 H 6.656266 7.875459 3.486587 10.576428 7.732283 48 H 6.074678 6.861052 4.184839 11.331565 6.938818 11 12 13 14 15 11 C 0.000000 12 C 2.522695 0.000000 13 C 3.346032 1.553553 0.000000 14 C 4.760568 2.549274 1.563836 0.000000 15 C 5.839152 3.921326 2.560266 1.535517 0.000000 16 C 5.443027 2.968045 2.521217 1.506480 2.487521 17 C 7.220752 4.774892 4.810227 3.917145 4.683991 18 C 6.668220 4.355234 4.256222 3.668889 4.359705 19 C 10.329856 8.891772 8.888889 8.909376 9.277215 20 C 7.372240 5.318681 5.261181 4.931396 5.495159 21 C 8.340802 6.338558 6.491858 6.137532 6.787149 22 C 9.211607 7.410126 7.553899 7.334005 7.902601 23 C 9.215078 7.603516 7.587621 7.528099 7.942633 24 C 8.348038 6.779809 6.569659 6.589198 6.879346 25 C 7.383899 5.594633 5.322116 5.229826 5.568244 26 C 3.218324 2.512410 1.526217 2.538098 3.003511 27 C 3.605745 3.567756 2.533152 3.629262 3.682328 28 C 4.237393 4.702529 3.806446 4.778964 4.684980 29 C 4.539658 5.064378 4.351024 5.133806 5.126145 30 C 4.232521 4.383415 3.849074 4.427623 4.658832 31 C 3.575567 3.107889 2.562997 3.125092 3.625043 32 H 3.131892 4.461679 5.200907 6.636369 7.615715 33 H 1.080476 2.854920 3.538892 4.813009 5.838190 34 H 4.374659 2.655279 1.924544 2.488091 3.075890 35 H 4.872817 2.750065 2.166479 1.092112 2.154497 36 H 8.144709 5.732891 5.869248 4.953817 5.683906 37 H 8.578935 6.487866 6.781087 6.303463 7.067091 38 H 10.039250 8.262422 8.510271 8.263386 8.883001 39 H 8.601643 7.243065 6.914381 7.064455 7.216433 40 H 6.851512 5.129193 4.619231 4.608392 4.789587 41 H 3.912759 3.807847 2.725409 3.871171 3.833171 42 H 5.363151 6.108958 5.433878 6.185458 6.094005 43 H 4.887349 5.066492 4.698359 5.102196 5.371857 44 H 2.733730 1.090368 2.190344 2.807929 4.226847 45 H 3.309045 1.090314 2.180514 2.761882 4.198647 46 H 6.023371 4.220508 2.781776 2.169509 1.092032 47 H 6.795335 4.715392 3.510904 2.171533 1.092349 48 H 5.800457 4.242374 2.824851 2.173981 1.092277 16 17 18 19 20 16 C 0.000000 17 C 2.431309 0.000000 18 C 2.226557 1.365993 0.000000 19 C 7.734900 6.613659 5.702197 0.000000 20 C 3.596572 2.537509 1.474677 4.227601 0.000000 21 C 4.716932 3.034769 2.503545 3.719586 1.400249 22 C 5.972914 4.411623 3.775460 2.453550 2.420879 23 C 6.316444 5.202714 4.266766 1.435438 2.792163 24 C 5.538484 4.939345 3.764798 2.453797 2.421009 25 C 4.155871 3.756633 2.486852 3.720114 1.399861 26 C 3.866643 6.243142 5.748606 10.259006 6.749667 27 C 4.882219 7.240947 6.555059 10.498589 7.364217 28 C 6.137892 8.534807 7.909094 11.834451 8.745738 29 C 6.585739 8.991417 8.551401 12.879950 9.539373 30 C 5.874186 8.214119 7.955373 12.694245 9.079987 31 C 4.527786 6.848297 6.598248 11.451487 7.747385 32 H 6.812073 8.021271 7.118948 8.895966 7.198828 33 H 5.697774 7.609100 7.193425 11.234951 8.049734 34 H 2.453055 4.195361 3.175593 7.072130 3.772421 35 H 2.120049 4.267302 4.329114 9.790065 5.699086 36 H 3.489713 1.079779 2.208777 6.611385 2.940060 37 H 4.822883 2.753556 2.729220 4.584745 2.161136 38 H 6.859518 5.077123 4.648613 2.675366 3.403674 39 H 6.179930 5.875685 4.633381 2.675760 3.403979 40 H 3.778657 4.023021 2.686507 4.593610 2.150935 41 H 4.904138 7.143551 6.283614 9.740693 6.905713 42 H 7.650928 10.059225 9.629243 13.898611 10.611275 43 H 6.517778 8.773180 8.654888 13.585981 9.854576 44 H 3.356363 5.095733 4.951289 9.788022 6.059527 45 H 2.579440 3.930852 3.509015 8.030019 4.423361 46 H 2.771816 4.805828 4.202451 8.590628 5.102937 47 H 2.697431 4.501058 4.416733 9.468542 5.611725 48 H 3.440355 5.716481 5.412523 10.249780 6.538537 21 22 23 24 25 21 C 0.000000 22 C 1.385601 0.000000 23 C 2.407634 1.399689 0.000000 24 C 2.789237 2.426707 1.399143 0.000000 25 C 2.414396 2.789161 2.407571 1.386120 0.000000 26 C 8.005958 9.042548 8.998232 7.904941 6.702745 27 C 8.679051 9.581343 9.337903 8.132112 7.056916 28 C 10.062249 10.964648 10.698428 9.472492 8.421707 29 C 10.818422 11.820507 11.681160 10.510689 9.378406 30 C 10.293848 11.396474 11.419716 10.343348 9.121445 31 C 8.937351 10.064410 10.147829 9.122092 7.867786 32 H 7.957086 8.390707 8.114932 7.366047 6.877764 33 H 9.046886 10.005239 10.067579 9.182828 8.135382 34 H 5.091815 5.978469 5.818424 4.709337 3.526946 35 H 6.793374 8.061468 8.385727 7.534699 6.162450 36 H 2.942621 4.261966 5.272390 5.281496 4.281301 37 H 1.084398 2.133403 3.385691 3.873400 3.401978 38 H 2.146850 1.083862 2.157579 3.408483 3.872997 39 H 3.873211 3.408592 2.157019 1.083982 2.147638 40 H 3.395687 3.872712 3.390752 2.142444 1.083569 41 H 8.239235 9.026600 8.651223 7.392688 6.419330 42 H 11.896425 12.887365 12.720013 11.529897 10.419540 43 H 11.021436 12.176234 12.282832 11.252803 9.998160 44 H 6.996856 8.149201 8.469553 7.717633 6.493466 45 H 5.341692 6.429151 6.724705 6.024324 4.851565 46 H 6.461669 7.448832 7.319227 6.159569 4.928079 47 H 6.817040 7.974626 8.117534 7.145064 5.828691 48 H 7.844152 8.946304 8.938163 7.824780 6.542690 26 27 28 29 30 26 C 0.000000 27 C 1.393748 0.000000 28 C 2.405792 1.385308 0.000000 29 C 2.825208 2.428901 1.384948 0.000000 30 C 2.443018 2.785967 2.380734 1.390395 0.000000 31 C 1.394882 2.378962 2.720501 2.394065 1.384310 32 H 5.559932 5.492964 6.270499 7.037923 7.091345 33 H 3.049758 3.543408 3.918213 3.899788 3.446022 34 H 3.196776 3.609144 4.993485 5.876984 5.634942 35 H 2.758446 4.040150 4.998685 5.055737 4.099505 36 H 7.296792 8.316139 9.604966 10.031210 9.209433 37 H 8.304618 9.118420 10.487239 11.129033 10.480131 38 H 10.013872 10.597481 11.981666 12.807394 12.337641 39 H 8.132013 8.174750 9.462081 10.593080 10.567362 40 H 5.898323 6.137700 7.480760 8.486357 8.320415 41 H 2.146033 1.081634 2.145995 3.402900 3.867495 42 H 3.908188 3.404873 2.147689 1.083161 2.162227 43 H 3.410123 3.868861 3.377270 2.162207 1.083386 44 H 2.752627 3.992854 4.928407 4.987664 4.058994 45 H 3.461353 4.469142 5.690064 6.121639 5.430969 46 H 3.332384 3.678416 4.770651 5.476095 5.248260 47 H 4.010171 4.743000 5.666721 5.989920 5.425480 48 H 2.668741 3.205880 3.956658 4.270892 3.875558 31 32 33 34 35 31 C 0.000000 32 H 6.400039 0.000000 33 H 2.983934 4.162710 0.000000 34 H 4.434782 5.025126 4.939670 0.000000 35 H 2.823862 7.125635 4.718037 3.490944 0.000000 36 H 7.845958 8.835342 8.537932 5.235589 5.212377 37 H 9.101472 8.414854 9.218540 5.622292 6.806261 38 H 10.990940 9.137190 10.836980 6.999192 8.928237 39 H 9.422574 7.413917 9.463001 4.995963 8.072199 40 H 7.124770 6.524812 7.563163 2.752396 5.623865 41 H 3.367019 5.154849 4.126350 3.169550 4.522639 42 H 3.386796 7.796381 4.661792 6.930398 6.063022 43 H 2.135602 7.883912 3.961914 6.556513 4.572202 44 H 2.821634 5.160997 2.696263 3.633672 2.562672 45 H 4.113837 4.605329 3.796733 2.539843 3.070275 46 H 4.258921 7.389782 6.180095 2.647918 3.061398 47 H 4.432652 8.586449 6.758224 3.889102 2.512492 48 H 3.076717 7.833387 5.640746 3.742928 2.474022 36 37 38 39 40 36 H 0.000000 37 H 2.336586 0.000000 38 H 4.726887 2.457387 0.000000 39 H 6.291858 4.957340 4.303470 0.000000 40 H 4.747487 4.298099 4.956557 2.472114 0.000000 41 H 8.219288 8.790112 10.065050 7.332837 5.455410 42 H 11.095135 12.212103 13.878759 11.571522 9.507788 43 H 9.719446 11.124021 13.085634 11.529211 9.238653 44 H 5.985828 7.000227 8.945399 8.242329 6.075918 45 H 4.836373 5.447367 7.241164 6.598883 4.561264 46 H 5.816688 6.899145 8.475770 6.380831 4.040743 47 H 5.393026 7.007438 8.908442 7.556088 5.157891 48 H 6.714298 8.125847 9.936801 8.085826 5.700271 41 42 43 44 45 41 H 0.000000 42 H 4.287890 0.000000 43 H 4.950474 2.518495 0.000000 44 H 4.475665 5.984615 4.538794 0.000000 45 H 4.538505 7.176806 6.087522 1.771953 0.000000 46 H 3.518039 6.435966 6.082685 4.762075 4.411304 47 H 4.911884 6.909367 6.005896 4.906902 4.853002 48 H 3.563904 5.172122 4.573741 4.424115 4.756239 46 47 48 46 H 0.000000 47 H 1.775962 0.000000 48 H 1.774635 1.771163 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2319117 0.0729732 0.0655469 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.4759918985 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4335357152 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-13308.chk" B after Tr= 0.000011 0.000027 -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= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 7.77D-15 for 3665. Iteration 1 A*A^-1 deviation from orthogonality is 3.00D-15 for 3665 3557. Iteration 1 A^-1*A deviation from unit magnitude is 8.22D-15 for 3665. Iteration 1 A^-1*A deviation from orthogonality is 2.34D-15 for 2802 2683. Error on total polarization charges = 0.01037 SCF Done: E(RwB97XD) = -1794.99735037 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 0.000000413 0.000001714 0.000001555 2 9 0.000000651 0.000001663 0.000001313 3 9 -0.000000995 -0.000000627 -0.000000913 4 8 0.000000005 -0.000000969 0.000000003 5 7 0.000001136 -0.000001561 0.000000409 6 7 0.000001842 -0.000000568 -0.000001785 7 7 0.000004014 -0.000001985 -0.000000162 8 7 -0.000000055 -0.000000175 0.000000204 9 7 0.000000259 -0.000003874 -0.000001368 10 6 0.000001490 -0.000000896 -0.000000046 11 6 0.000001438 -0.000000769 0.000000945 12 6 0.000000858 0.000000650 0.000000993 13 6 -0.000000511 0.000001129 0.000000435 14 6 -0.000001081 0.000000712 -0.000000323 15 6 -0.000001921 0.000001420 0.000000513 16 6 -0.000000367 0.000002046 0.000000244 17 6 0.000000041 0.000001273 0.000000491 18 6 -0.000000064 0.000000947 0.000001023 19 6 -0.000000327 -0.000001173 -0.000002478 20 6 -0.000000454 -0.000000514 -0.000000393 21 6 0.000000489 0.000000040 -0.000000136 22 6 0.000000611 -0.000001409 -0.000000514 23 6 -0.000000168 -0.000002349 -0.000000982 24 6 -0.000000364 -0.000001837 -0.000000806 25 6 -0.000000738 -0.000001112 -0.000000808 26 6 -0.000000583 0.000000818 0.000000359 27 6 -0.000000620 -0.000000229 -0.000000555 28 6 -0.000001106 -0.000000110 0.000000276 29 6 -0.000001367 0.000000836 0.000000031 30 6 -0.000000412 0.000001234 0.000000754 31 6 -0.000000278 0.000001308 0.000000866 32 1 0.000002190 -0.000002490 -0.000001206 33 1 0.000001104 0.000000237 -0.000000173 34 1 -0.000000511 0.000000145 -0.000000760 35 1 -0.000000294 0.000002034 0.000001099 36 1 0.000000406 0.000001436 0.000000688 37 1 0.000001103 -0.000000069 0.000000309 38 1 0.000001002 -0.000001059 -0.000000574 39 1 -0.000001066 -0.000002119 -0.000001592 40 1 -0.000000942 -0.000000894 -0.000000766 41 1 -0.000000964 -0.000000669 -0.000000581 42 1 -0.000001005 0.000000936 0.000000331 43 1 0.000000121 0.000001968 0.000001314 44 1 0.000001307 0.000000802 0.000000704 45 1 0.000001368 0.000000342 0.000000668 46 1 -0.000001791 0.000000425 -0.000000101 47 1 -0.000001931 0.000001956 0.000000769 48 1 -0.000001934 0.000001386 0.000000725 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004014 RMS 0.000001155 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000001317 RMS 0.000000254 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 43 42 45 44 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 DE= -8.18D-10 DEPred=-9.08D-10 R= 9.01D-01 Trust test= 9.01D-01 RLast= 2.55D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 -1 0 0 -1 -1 0 0 -1 ITU= 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 0 ITU= 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 -1 -1 0 -1 -1 0 -1 ITU= -1 0 0 -1 0 0 -1 0 -1 -1 0 0 -1 -1 -1 -1 0 0 -1 0 ITU= -1 0 0 -1 0 -1 0 -1 0 -1 0 1 -1 0 0 0 0 0 -1 0 Eigenvalues --- 0.00000 0.00159 0.00330 0.00501 0.00559 Eigenvalues --- 0.00618 0.00758 0.00934 0.01162 0.01432 Eigenvalues --- 0.01494 0.01607 0.01753 0.01905 0.01983 Eigenvalues --- 0.02037 0.02087 0.02116 0.02171 0.02198 Eigenvalues --- 0.02213 0.02221 0.02237 0.02288 0.02320 Eigenvalues --- 0.02360 0.02475 0.02604 0.02718 0.02790 Eigenvalues --- 0.02854 0.03523 0.03792 0.04283 0.04486 Eigenvalues --- 0.04880 0.05203 0.05237 0.05406 0.05573 Eigenvalues --- 0.05612 0.06205 0.06510 0.06698 0.07385 Eigenvalues --- 0.07991 0.08502 0.08987 0.09441 0.11044 Eigenvalues --- 0.11642 0.12584 0.13757 0.14132 0.14334 Eigenvalues --- 0.14605 0.14988 0.15466 0.15671 0.15712 Eigenvalues --- 0.15859 0.15906 0.16066 0.16289 0.16309 Eigenvalues --- 0.17215 0.18104 0.19020 0.20013 0.20495 Eigenvalues --- 0.21273 0.21890 0.22255 0.22264 0.22617 Eigenvalues --- 0.22744 0.23095 0.23231 0.24303 0.24632 Eigenvalues --- 0.24765 0.25465 0.26474 0.26989 0.27582 Eigenvalues --- 0.29227 0.29922 0.30191 0.30802 0.31233 Eigenvalues --- 0.31803 0.32489 0.32968 0.33852 0.34078 Eigenvalues --- 0.34401 0.34562 0.34704 0.34947 0.35102 Eigenvalues --- 0.35416 0.35525 0.35589 0.35627 0.35723 Eigenvalues --- 0.35886 0.36235 0.36395 0.36816 0.37589 Eigenvalues --- 0.37700 0.37959 0.39684 0.40074 0.41117 Eigenvalues --- 0.42409 0.42789 0.43199 0.43990 0.44857 Eigenvalues --- 0.45275 0.45939 0.46133 0.47378 0.48353 Eigenvalues --- 0.48434 0.49013 0.50056 0.50462 0.51484 Eigenvalues --- 0.51662 0.52973 0.53555 0.56652 0.58856 Eigenvalues --- 0.61125 0.63722 1.27069 Eigenvalue 1 is 1.04D-06 Eigenvector: D73 D61 D60 D62 D58 1 -0.26582 -0.23017 -0.21527 -0.21301 -0.19569 D74 D57 D105 D59 D71 1 -0.18818 -0.18079 0.17918 -0.17852 0.17421 En-DIIS/RFO-DIIS IScMMF= 0 using points: 139 138 137 136 135 RFO step: Lambda=-3.02847134D-11. DidBck=T Rises=F RFO-DIIS coefs: 0.06978 0.00947 0.78218 0.07243 0.06614 Iteration 1 RMS(Cart)= 0.00001279 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27539 0.00000 0.00000 0.00000 0.00000 3.27539 R2 3.24657 0.00000 0.00000 0.00000 0.00000 3.24657 R3 2.55986 0.00000 0.00000 0.00000 0.00000 2.55986 R4 2.54146 0.00000 0.00000 0.00000 0.00000 2.54146 R5 2.65406 0.00000 0.00000 0.00000 0.00000 2.65407 R6 1.84110 0.00000 0.00000 0.00000 0.00000 1.84110 R7 2.55559 0.00000 0.00000 0.00000 0.00000 2.55558 R8 2.54013 0.00000 0.00000 0.00000 0.00000 2.54013 R9 2.73568 0.00000 0.00000 0.00000 0.00000 2.73568 R10 2.49454 0.00000 0.00000 0.00000 0.00000 2.49454 R11 2.56897 0.00000 0.00000 0.00000 0.00000 2.56897 R12 2.49730 0.00000 0.00000 0.00000 0.00000 2.49730 R13 2.46222 0.00000 0.00000 0.00000 0.00000 2.46222 R14 2.60716 0.00000 0.00000 0.00000 0.00000 2.60716 R15 2.19181 0.00000 0.00000 0.00000 0.00000 2.19181 R16 2.04249 0.00000 0.00000 0.00000 0.00000 2.04249 R17 2.04180 0.00000 0.00000 0.00000 0.00000 2.04181 R18 2.93579 0.00000 0.00000 0.00000 0.00000 2.93579 R19 2.06050 0.00000 0.00000 0.00000 0.00000 2.06050 R20 2.06040 0.00000 0.00000 0.00000 0.00000 2.06040 R21 2.95522 0.00000 0.00000 0.00000 0.00000 2.95522 R22 2.88413 0.00000 0.00000 0.00000 0.00000 2.88413 R23 2.90171 0.00000 0.00000 0.00000 0.00000 2.90171 R24 2.84683 0.00000 0.00000 0.00000 0.00000 2.84683 R25 2.06379 0.00000 0.00000 0.00000 0.00000 2.06379 R26 2.06364 0.00000 0.00000 0.00000 0.00000 2.06364 R27 2.06424 0.00000 0.00000 0.00000 0.00000 2.06424 R28 2.06411 0.00000 0.00000 0.00000 0.00000 2.06410 R29 2.58135 0.00000 0.00000 0.00000 0.00000 2.58135 R30 2.04049 0.00000 0.00000 0.00000 0.00000 2.04049 R31 2.78674 0.00000 0.00000 0.00000 0.00000 2.78674 R32 2.71259 0.00000 0.00000 0.00000 0.00000 2.71258 R33 2.64609 0.00000 0.00000 0.00000 0.00000 2.64609 R34 2.64535 0.00000 0.00000 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0.00000 1.86063 A3 1.91280 0.00000 0.00000 0.00000 0.00000 1.91279 A4 2.11298 0.00000 0.00000 0.00000 0.00000 2.11298 A5 2.25553 0.00000 0.00000 0.00000 0.00000 2.25553 A6 1.78837 0.00000 0.00000 0.00000 0.00000 1.78838 A7 1.78572 0.00000 0.00000 0.00000 0.00000 1.78572 A8 1.95767 0.00000 0.00000 0.00000 0.00000 1.95767 A9 2.00893 0.00000 0.00000 0.00000 0.00000 2.00893 A10 2.12277 0.00000 0.00000 0.00000 0.00000 2.12277 A11 2.15146 0.00000 0.00000 0.00000 0.00000 2.15146 A12 1.92894 0.00000 0.00000 0.00000 0.00000 1.92894 A13 2.14437 0.00000 0.00000 0.00000 0.00000 2.14437 A14 2.20985 0.00000 0.00000 0.00000 0.00000 2.20985 A15 1.95450 0.00000 0.00000 0.00000 0.00000 1.95449 A16 1.90064 0.00000 0.00000 0.00000 0.00000 1.90065 A17 1.86028 0.00000 0.00000 0.00000 0.00000 1.86028 A18 1.93134 0.00000 0.00000 0.00000 0.00000 1.93133 A19 1.91787 0.00000 0.00000 0.00000 0.00000 1.91787 A20 1.89709 0.00000 0.00000 0.00000 0.00000 1.89709 A21 1.91354 0.00000 0.00000 0.00000 0.00000 1.91354 A22 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Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000067 0.000006 NO RMS Displacement 0.000013 0.000004 NO Predicted change in Energy=-4.586273D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992911 7.927667 6.677239 2 9 0 -2.007021 10.812342 2.835658 3 9 0 2.412034 9.469452 -0.000108 4 8 0 1.072981 8.393425 4.471207 5 7 0 1.117260 11.169692 5.084432 6 7 0 2.151780 10.906538 5.914727 7 7 0 2.699660 12.550848 4.462360 8 7 0 -0.511388 7.358187 6.486227 9 7 0 3.789804 4.281911 11.978600 10 6 0 3.071524 11.759315 5.503162 11 6 0 1.464072 12.145311 4.227284 12 6 0 -0.104880 10.396138 5.145314 13 6 0 -0.064485 9.169022 4.193432 14 6 0 -1.365204 8.319450 4.372163 15 6 0 -1.373781 7.104252 3.433531 16 6 0 -1.499390 7.859305 5.800359 17 6 0 -2.209271 7.235638 8.040532 18 6 0 -0.890951 7.007092 7.765326 19 6 0 2.997860 4.744261 11.268439 20 6 0 0.109684 6.428971 8.681393 21 6 0 -0.108396 6.398449 10.064219 22 6 0 0.832827 5.843610 10.916359 23 6 0 2.017519 5.316182 10.389622 24 6 0 2.251290 5.348935 9.010536 25 6 0 1.300604 5.902599 8.167338 26 6 0 0.062455 9.652385 2.751355 27 6 0 1.187979 9.325460 1.997134 28 6 0 1.313256 9.799685 0.701567 29 6 0 0.352938 10.600273 0.105807 30 6 0 -0.775601 10.932583 0.846864 31 6 0 -0.899269 10.457748 2.141295 32 1 0 4.042606 11.816638 5.974249 33 1 0 0.794597 12.524715 3.468808 34 1 0 0.904677 7.946523 5.320413 35 1 0 -2.219800 8.957049 4.135852 36 1 0 -2.757788 7.022012 8.945747 37 1 0 -1.011574 6.825566 10.485833 38 1 0 0.658239 5.825451 11.985913 39 1 0 3.170012 4.940448 8.605437 40 1 0 1.475425 5.924271 7.098185 41 1 0 1.961291 8.705439 2.430143 42 1 0 0.485442 10.953812 -0.909423 43 1 0 -1.558928 11.555859 0.432554 44 1 0 -0.946208 11.045168 4.900711 45 1 0 -0.210273 10.061435 6.177618 46 1 0 -0.494605 6.482333 3.614643 47 1 0 -2.270387 6.502896 3.599944 48 1 0 -1.365070 7.426667 2.389960 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.904189 0.000000 3 F 8.727972 5.419683 0.000000 4 O 4.649192 4.244124 4.789944 0.000000 5 N 5.471861 3.865982 5.515415 2.843530 0.000000 6 N 5.993576 5.175439 6.092473 3.092458 1.352357 7 N 7.660605 5.274600 5.430594 4.464340 2.190561 8 N 2.553184 5.243545 7.421347 2.764462 4.375511 9 N 9.348860 12.642907 13.126244 8.980347 10.105126 10 C 7.268931 5.814117 5.997031 4.048249 2.083780 11 C 6.607231 3.970128 5.092122 3.780093 1.344178 12 C 4.096446 3.020906 5.802497 2.419222 1.447659 13 C 4.035584 2.884007 4.879465 1.404471 2.488591 14 C 2.848912 2.997880 5.891247 2.441317 3.846275 15 C 3.717692 3.808986 5.631736 2.953876 5.045648 16 C 1.733262 4.215159 7.178943 2.944320 4.279961 17 C 1.718011 6.318578 9.539301 4.985351 5.939791 18 C 2.539611 6.326703 8.790614 4.078010 5.342971 19 C 8.191613 11.531792 12.233183 7.951347 9.113987 20 C 3.986078 7.607036 9.482289 4.744754 6.035542 21 C 4.704313 8.679822 10.820088 6.054532 7.004660 22 C 6.078626 9.902058 11.610766 6.935360 7.903127 23 C 6.760625 10.171876 11.196061 6.737152 7.951043 24 C 6.292518 9.279609 9.909400 5.591318 7.112069 25 C 4.975497 7.966980 8.981364 4.462893 6.105751 26 C 5.265214 2.373887 3.622780 2.358820 2.976253 27 C 6.429390 3.622426 2.346917 2.646309 3.596888 28 C 7.599749 4.074808 1.344884 4.030569 4.596177 29 C 7.843549 3.614757 2.351563 4.944225 5.069037 30 C 6.923819 2.342254 3.608204 4.795878 4.647164 31 C 5.599950 1.354619 4.065349 3.685063 3.638037 32 H 8.069497 6.888929 6.622763 4.774536 3.125373 33 H 6.765508 3.343974 4.897357 4.260265 2.133177 34 H 4.127048 4.781727 5.735799 0.974268 3.238780 35 H 2.848855 2.275499 6.230780 3.357461 4.114799 36 H 2.453900 7.229346 10.618161 6.047898 6.865056 37 H 4.432348 8.683920 11.343112 6.555858 7.251103 38 H 6.777332 10.756387 12.649872 7.952189 8.740826 39 H 7.114987 9.724770 9.754067 5.780350 7.444108 40 H 4.914959 7.361372 7.989450 3.627629 5.630090 41 H 6.571672 4.511206 2.587084 2.247753 3.718895 42 H 8.877721 4.500891 2.596523 5.987651 6.030928 43 H 7.363164 2.555096 4.506532 5.765297 5.380621 44 H 4.130842 2.333232 6.146438 3.360556 2.075371 45 H 3.541986 3.867927 6.737302 2.709397 2.045882 46 H 4.208327 4.652225 5.517052 2.615970 5.170079 47 H 3.467241 4.384612 6.609531 3.938440 5.954733 48 H 4.613202 3.474700 4.914459 3.348179 5.237593 6 7 8 9 10 6 N 0.000000 7 N 2.261260 0.000000 8 N 4.473240 6.431998 0.000000 9 N 9.129040 11.227538 7.624296 0.000000 10 C 1.320054 1.359440 5.759653 9.917600 0.000000 11 C 2.203398 1.321514 5.649940 11.283838 2.088243 12 C 2.438241 3.602033 3.345512 9.962236 3.475032 13 C 3.300554 4.376022 2.955631 9.967359 4.273122 14 C 4.630519 5.868218 2.474327 10.036618 5.726813 15 C 5.748330 6.878722 3.182319 10.375279 6.761192 16 C 4.757074 6.436834 1.302951 8.885043 6.015950 17 C 6.083858 8.071702 2.305143 7.760269 7.401939 18 C 5.280967 7.384802 1.379649 6.862052 6.588036 19 C 8.206811 10.361199 6.482051 1.159858 9.080464 20 C 5.645636 7.873093 2.463316 5.387460 6.876497 21 C 6.530662 8.781687 3.726328 4.831206 7.723601 22 C 7.238039 9.493483 4.871029 3.508700 8.325265 23 C 7.162039 9.377534 5.079532 2.595296 8.154899 24 C 6.362460 8.529624 4.247543 3.509269 7.353055 25 C 5.553213 7.738439 2.868482 4.832025 6.673463 26 C 3.993131 4.275918 4.420623 11.308279 4.589781 27 C 4.333157 4.331933 5.187482 11.482009 4.665149 28 C 5.394931 4.861540 6.538542 12.796507 5.476035 29 C 6.088775 5.318966 7.208880 13.881533 6.153497 30 C 5.852647 5.269538 6.681956 13.747361 6.096308 31 C 4.873305 4.766623 5.351277 12.526011 5.363154 32 H 2.099296 2.151366 6.393651 9.637855 1.080837 33 H 3.231557 2.148742 6.124005 12.220133 3.147830 34 H 3.266522 5.015778 1.926266 8.129255 4.389306 35 H 5.106429 6.101073 3.316518 10.930734 6.141689 36 H 6.955609 8.969534 3.347919 7.718634 8.262827 37 H 6.896097 9.101337 4.065799 5.634871 8.114221 38 H 8.056514 10.295738 5.827851 3.491314 9.113767 39 H 6.623515 8.677817 4.887660 3.492283 7.492046 40 H 5.165367 7.235872 2.525477 5.645542 6.256146 41 H 4.125948 4.411606 4.937717 10.681016 4.472384 42 H 7.024809 6.025723 8.283588 14.884025 6.961171 43 H 6.651706 5.946840 7.440749 14.657095 6.869756 44 H 3.262665 3.968827 4.036925 10.875108 4.124940 45 H 2.522421 4.196069 2.737419 9.113447 3.756045 46 H 5.645116 6.910053 3.002231 9.651621 6.643065 47 H 6.656264 7.875459 3.486578 10.576415 7.732283 48 H 6.074679 6.861057 4.184838 11.331560 6.938820 11 12 13 14 15 11 C 0.000000 12 C 2.522696 0.000000 13 C 3.346033 1.553553 0.000000 14 C 4.760568 2.549277 1.563837 0.000000 15 C 5.839155 3.921330 2.560269 1.535516 0.000000 16 C 5.443024 2.968040 2.521214 1.506480 2.487520 17 C 7.220748 4.774883 4.810224 3.917145 4.683989 18 C 6.668221 4.355228 4.256221 3.668890 4.359703 19 C 10.329855 8.891759 8.888880 8.909373 9.277207 20 C 7.372245 5.318676 5.261180 4.931396 5.495155 21 C 8.340796 6.338545 6.491852 6.137533 6.787148 22 C 9.211603 7.410113 7.553892 7.334004 7.902597 23 C 9.215081 7.603506 7.587614 7.528097 7.942626 24 C 8.348050 6.779804 6.569655 6.589195 6.879335 25 C 7.383915 5.594633 5.322116 5.229824 5.568234 26 C 3.218319 2.512410 1.526217 2.538098 3.003518 27 C 3.605740 3.567754 2.533153 3.629265 3.682339 28 C 4.237380 4.702526 3.806445 4.778967 4.684993 29 C 4.539641 5.064375 4.351023 5.133806 5.126156 30 C 4.232504 4.383414 3.849072 4.427622 4.658840 31 C 3.575556 3.107890 2.562995 3.125090 3.625048 32 H 3.131892 4.461680 5.200902 6.636370 7.615712 33 H 1.080477 2.854921 3.538896 4.813008 5.838196 34 H 4.374663 2.655274 1.924543 2.488094 3.075892 35 H 4.872812 2.750069 2.166479 1.092112 2.154498 36 H 8.144703 5.732883 5.869245 4.953817 5.683904 37 H 8.578924 6.487852 6.781082 6.303468 7.067094 38 H 10.039239 8.262405 8.510262 8.263385 8.882999 39 H 8.601657 7.243060 6.914376 7.064449 7.216419 40 H 6.851535 5.129197 4.619234 4.608389 4.789574 41 H 3.912757 3.807844 2.725411 3.871175 3.833183 42 H 5.363129 6.108954 5.433877 6.185459 6.094019 43 H 4.887327 5.066489 4.698356 5.102195 5.371867 44 H 2.733728 1.090369 2.190343 2.807927 4.226849 45 H 3.309044 1.090314 2.180516 2.761891 4.198654 46 H 6.023377 4.220510 2.781779 2.169511 1.092032 47 H 6.795336 4.715393 3.510906 2.171532 1.092349 48 H 5.800466 4.242383 2.824859 2.173981 1.092277 16 17 18 19 20 16 C 0.000000 17 C 2.431310 0.000000 18 C 2.226558 1.365993 0.000000 19 C 7.734898 6.613664 5.702198 0.000000 20 C 3.596572 2.537511 1.474677 4.227602 0.000000 21 C 4.716934 3.034776 2.503547 3.719585 1.400249 22 C 5.972915 4.411630 3.775461 2.453548 2.420879 23 C 6.316444 5.202719 4.266768 1.435438 2.792164 24 C 5.538483 4.939348 3.764799 2.453798 2.421011 25 C 4.155870 3.756633 2.486852 3.720114 1.399862 26 C 3.866641 6.243139 5.748605 10.258996 6.749665 27 C 4.882221 7.240947 6.555061 10.498578 7.364217 28 C 6.137893 8.534807 7.909096 11.834440 8.745738 29 C 6.585738 8.991415 8.551400 12.879940 9.539372 30 C 5.874183 8.214114 7.955370 12.694234 9.079984 31 C 4.527781 6.848292 6.598244 11.451476 7.747381 32 H 6.812080 8.021287 7.118966 8.895979 7.198851 33 H 5.697768 7.609088 7.193421 11.234949 8.049736 34 H 2.453058 4.195363 3.175596 7.072122 3.772422 35 H 2.120050 4.267304 4.329117 9.790064 5.699089 36 H 3.489713 1.079779 2.208777 6.611394 2.940063 37 H 4.822888 2.753568 2.729223 4.584743 2.161136 38 H 6.859519 5.077132 4.648615 2.675364 3.403674 39 H 6.179927 5.875686 4.633382 2.675762 3.403980 40 H 3.778655 4.023019 2.686506 4.593610 2.150935 41 H 4.904142 7.143554 6.283618 9.740682 6.905714 42 H 7.650928 10.059224 9.629243 13.898600 10.611274 43 H 6.517774 8.773174 8.654884 13.585970 9.854572 44 H 3.356351 5.095716 4.951275 9.788006 6.059516 45 H 2.579442 3.930849 3.509010 8.030001 4.423354 46 H 2.771822 4.805833 4.202455 8.590622 5.102937 47 H 2.697426 4.501051 4.416726 9.468529 5.611713 48 H 3.440355 5.716479 5.412522 10.249773 6.538535 21 22 23 24 25 21 C 0.000000 22 C 1.385601 0.000000 23 C 2.407635 1.399689 0.000000 24 C 2.789238 2.426707 1.399143 0.000000 25 C 2.414395 2.789160 2.407571 1.386120 0.000000 26 C 8.005951 9.042540 8.998225 7.904936 6.702744 27 C 8.679046 9.581335 9.337896 8.132108 7.056917 28 C 10.062244 10.964639 10.698420 9.472489 8.421709 29 C 10.818416 11.820498 11.681152 10.510685 9.378406 30 C 10.293842 11.396466 11.419708 10.343343 9.121443 31 C 8.937344 10.064401 10.147820 9.122087 7.867784 32 H 7.957100 8.390720 8.114951 7.366073 6.877795 33 H 9.046877 10.005231 10.067580 9.182839 8.135395 34 H 5.091811 5.978463 5.818418 4.709335 3.526949 35 H 6.793378 8.061470 8.385727 7.534698 6.162450 36 H 2.942632 4.261978 5.272398 5.281500 4.281302 37 H 1.084398 2.133402 3.385691 3.873400 3.401978 38 H 2.146850 1.083862 2.157578 3.408482 3.872996 39 H 3.873212 3.408592 2.157019 1.083981 2.147638 40 H 3.395687 3.872711 3.390752 2.142444 1.083569 41 H 8.239231 9.026592 8.651216 7.392685 6.419333 42 H 11.896419 12.887356 12.720006 11.529894 10.419541 43 H 11.021429 12.176225 12.282823 11.252797 9.998158 44 H 6.996838 8.149183 8.469540 7.717624 6.493461 45 H 5.341677 6.429135 6.724691 6.024315 4.851562 46 H 6.461673 7.448832 7.319222 6.159561 4.928073 47 H 6.817034 7.974617 8.117521 7.145047 5.828673 48 H 7.844152 8.946301 8.938157 7.824772 6.542684 26 27 28 29 30 26 C 0.000000 27 C 1.393748 0.000000 28 C 2.405792 1.385308 0.000000 29 C 2.825208 2.428902 1.384949 0.000000 30 C 2.443018 2.785968 2.380734 1.390395 0.000000 31 C 1.394882 2.378963 2.720502 2.394065 1.384310 32 H 5.559913 5.492932 6.270456 7.037883 7.091315 33 H 3.049762 3.543417 3.918216 3.899784 3.446012 34 H 3.196773 3.609142 4.993484 5.876983 5.634939 35 H 2.758444 4.040149 4.998684 5.055733 4.099499 36 H 7.296788 8.316139 9.604966 10.031207 9.209427 37 H 8.304613 9.118416 10.487234 11.129028 10.480124 38 H 10.013862 10.597471 11.981655 12.807383 12.337630 39 H 8.132006 8.174744 9.462076 10.593075 10.567356 40 H 5.898325 6.137705 7.480765 8.486361 8.320416 41 H 2.146034 1.081634 2.145996 3.402901 3.867496 42 H 3.908187 3.404874 2.147691 1.083161 2.162226 43 H 3.410123 3.868862 3.377271 2.162207 1.083386 44 H 2.752630 3.992857 4.928409 4.987666 4.058997 45 H 3.461355 4.469140 5.690060 6.121637 5.430970 46 H 3.332388 3.678423 4.770661 5.476102 5.248266 47 H 4.010179 4.743012 5.666737 5.989936 5.425493 48 H 2.668755 3.205898 3.956680 4.270911 3.875573 31 32 33 34 35 31 C 0.000000 32 H 6.400019 0.000000 33 H 2.983928 4.162712 0.000000 34 H 4.434779 5.025126 4.939676 0.000000 35 H 2.823856 7.125636 4.718028 3.490946 0.000000 36 H 7.845951 8.835360 8.537918 5.235591 5.212378 37 H 9.101466 8.414863 9.218525 5.622289 6.806268 38 H 10.990929 9.137196 10.836965 6.999183 8.928240 39 H 9.422568 7.413943 9.463016 4.995959 8.072196 40 H 7.124770 6.524847 7.563185 2.752404 5.623864 41 H 3.367020 5.154815 4.126363 3.169550 4.522641 42 H 3.386795 7.796334 4.661782 6.930397 6.063019 43 H 2.135601 7.883880 3.961893 6.556510 4.572197 44 H 2.821638 5.161000 2.696259 3.633666 2.562672 45 H 4.113840 4.605331 3.796731 2.539836 3.070289 46 H 4.258924 7.389779 6.180105 2.647922 3.061400 47 H 4.432661 8.586446 6.758227 3.889101 2.512493 48 H 3.076728 7.833385 5.640759 3.742934 2.474019 36 37 38 39 40 36 H 0.000000 37 H 2.336604 0.000000 38 H 4.726902 2.457386 0.000000 39 H 6.291862 4.957340 4.303470 0.000000 40 H 4.747485 4.298100 4.956556 2.472113 0.000000 41 H 8.219290 8.790108 10.065040 7.332832 5.455417 42 H 11.095133 12.212098 13.878747 11.571518 9.507793 43 H 9.719439 11.124014 13.085622 11.529204 9.238653 44 H 5.985810 7.000207 8.945378 8.242322 6.075918 45 H 4.836369 5.447353 7.241144 6.598874 4.561266 46 H 5.816693 6.899153 8.475771 6.380819 4.040732 47 H 5.393019 7.007439 8.908437 7.556066 5.157868 48 H 6.714295 8.125851 9.936800 8.085815 5.700262 41 42 43 44 45 41 H 0.000000 42 H 4.287891 0.000000 43 H 4.950474 2.518494 0.000000 44 H 4.475666 5.984615 4.538794 0.000000 45 H 4.538500 7.176803 6.087523 1.771955 0.000000 46 H 3.518049 6.435976 6.082692 4.762076 4.411310 47 H 4.911897 6.909388 6.005912 4.906901 4.853007 48 H 3.563923 5.172143 4.573756 4.424122 4.756250 46 47 48 46 H 0.000000 47 H 1.775962 0.000000 48 H 1.774634 1.771162 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2319118 0.0729733 0.0655469 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.4767026244 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4342464122 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-13308.chk" B after Tr= 0.000013 0.000002 -0.000004 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 6.99D-15 for 903. Iteration 1 A*A^-1 deviation from orthogonality is 2.40D-15 for 3366 3323. Iteration 1 A^-1*A deviation from unit magnitude is 7.22D-15 for 903. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2708 2643. Error on total polarization charges = 0.01037 SCF Done: E(RwB97XD) = -1794.99735037 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 -0.000000015 0.000002139 0.000001200 2 9 0.000000364 0.000001856 0.000001226 3 9 -0.000001750 -0.000000566 -0.000000653 4 8 -0.000000572 -0.000000170 -0.000000222 5 7 0.000001806 -0.000000442 0.000000285 6 7 0.000001556 -0.000001324 0.000000014 7 7 0.000001972 -0.000001599 -0.000000243 8 7 -0.000000496 0.000000320 0.000000331 9 7 -0.000000059 -0.000003007 -0.000002004 10 6 0.000001887 -0.000001631 -0.000001013 11 6 0.000001895 -0.000000138 -0.000000336 12 6 0.000001058 0.000000585 0.000000400 13 6 -0.000000054 -0.000000197 0.000000128 14 6 -0.000000696 0.000001375 0.000000582 15 6 -0.000001699 0.000001385 0.000000174 16 6 -0.000000007 0.000001179 0.000000633 17 6 0.000000447 0.000001036 0.000000959 18 6 0.000000182 0.000000587 0.000000133 19 6 0.000000210 -0.000002823 -0.000001544 20 6 0.000000027 -0.000000197 -0.000000318 21 6 0.000000297 -0.000000527 -0.000000302 22 6 0.000000548 -0.000001069 -0.000000560 23 6 -0.000000337 -0.000001627 -0.000000840 24 6 -0.000000654 -0.000001706 -0.000001292 25 6 -0.000000778 -0.000000655 -0.000000821 26 6 -0.000000551 0.000000831 0.000000055 27 6 -0.000001015 0.000000040 -0.000000219 28 6 -0.000000864 0.000000036 -0.000000357 29 6 -0.000000823 0.000000816 0.000000334 30 6 -0.000000333 0.000001367 0.000000816 31 6 0.000000259 0.000001164 0.000000855 32 1 0.000002169 -0.000002419 -0.000000955 33 1 0.000001850 -0.000000095 0.000000391 34 1 -0.000000476 -0.000000437 -0.000000203 35 1 -0.000000240 0.000001711 0.000001259 36 1 0.000000350 0.000001401 0.000000977 37 1 0.000000899 0.000000092 0.000000252 38 1 0.000000922 -0.000001165 -0.000000487 39 1 -0.000000945 -0.000002266 -0.000001613 40 1 -0.000001038 -0.000000978 -0.000000715 41 1 -0.000001066 -0.000000631 -0.000000637 42 1 -0.000001003 0.000000729 0.000000286 43 1 -0.000000124 0.000001908 0.000001121 44 1 0.000001569 0.000000813 0.000000926 45 1 0.000001165 0.000000194 0.000000566 46 1 -0.000001897 0.000000713 0.000000153 47 1 -0.000002002 0.000001914 0.000000679 48 1 -0.000001936 0.000001480 0.000000602 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003007 RMS 0.000001087 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000000413 RMS 0.000000119 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 43 42 45 44 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 DE= 1.36D-11 DEPred=-4.59D-11 R=-2.97D-01 Trust test=-2.97D-01 RLast= 6.58D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 -1 0 0 -1 -1 0 0 ITU= -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 ITU= 0 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 -1 -1 0 -1 -1 0 ITU= -1 -1 0 0 -1 0 0 -1 0 -1 -1 0 0 -1 -1 -1 -1 0 0 -1 ITU= 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 1 -1 0 0 0 0 0 -1 Eigenvalues --- 0.00001 0.00187 0.00330 0.00489 0.00616 Eigenvalues --- 0.00787 0.00873 0.01092 0.01397 0.01487 Eigenvalues --- 0.01607 0.01616 0.01810 0.01948 0.01988 Eigenvalues --- 0.02036 0.02100 0.02148 0.02176 0.02199 Eigenvalues --- 0.02210 0.02229 0.02246 0.02279 0.02380 Eigenvalues --- 0.02454 0.02568 0.02586 0.02719 0.02778 Eigenvalues --- 0.03170 0.03406 0.03867 0.04282 0.04364 Eigenvalues --- 0.04790 0.05143 0.05400 0.05493 0.05710 Eigenvalues --- 0.05798 0.06136 0.06349 0.06875 0.07244 Eigenvalues --- 0.07755 0.08526 0.08616 0.09656 0.10987 Eigenvalues --- 0.12150 0.12693 0.13741 0.13839 0.14380 Eigenvalues --- 0.14714 0.15009 0.15352 0.15499 0.15714 Eigenvalues --- 0.15795 0.15920 0.16073 0.16268 0.16377 Eigenvalues --- 0.16849 0.18385 0.19282 0.19416 0.20301 Eigenvalues --- 0.21251 0.21808 0.21888 0.22145 0.22400 Eigenvalues --- 0.22671 0.23247 0.23538 0.23616 0.24416 Eigenvalues --- 0.24913 0.25152 0.26292 0.27307 0.27879 Eigenvalues --- 0.29046 0.29822 0.30237 0.30353 0.30956 Eigenvalues --- 0.32043 0.33096 0.33301 0.33786 0.34108 Eigenvalues --- 0.34381 0.34507 0.34556 0.34675 0.35083 Eigenvalues --- 0.35429 0.35523 0.35546 0.35634 0.35652 Eigenvalues --- 0.35813 0.35991 0.36243 0.36438 0.36717 Eigenvalues --- 0.37639 0.38654 0.39479 0.40253 0.40987 Eigenvalues --- 0.42472 0.43267 0.43893 0.44458 0.45001 Eigenvalues --- 0.45366 0.45790 0.46198 0.47419 0.47920 Eigenvalues --- 0.48504 0.48728 0.49394 0.50398 0.50766 Eigenvalues --- 0.52167 0.53283 0.54276 0.55804 0.58680 Eigenvalues --- 0.61226 0.63455 1.26604 Eigenvalue 1 is 8.53D-06 Eigenvector: D13 D65 D5 D102 D52 1 0.19924 0.18902 0.18477 0.17026 -0.16984 D6 D18 D50 D109 D19 1 0.16389 -0.15964 -0.15775 0.15429 -0.15349 En-DIIS/RFO-DIIS IScMMF= 0 using points: 140 139 138 137 136 RFO step: Lambda=-8.59091008D-12. DidBck=T Rises=F RFO-DIIS coefs: 0.53056 0.28036 0.00947 -0.10121 0.28082 Iteration 1 RMS(Cart)= 0.00005195 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27539 0.00000 0.00000 0.00000 0.00001 3.27540 R2 3.24657 0.00000 0.00000 0.00001 0.00001 3.24658 R3 2.55986 0.00000 0.00000 -0.00001 -0.00001 2.55985 R4 2.54146 0.00000 0.00000 0.00001 0.00001 2.54147 R5 2.65407 0.00000 0.00000 0.00002 0.00002 2.65408 R6 1.84110 0.00000 0.00000 0.00000 0.00000 1.84110 R7 2.55558 0.00000 0.00000 0.00000 0.00000 2.55559 R8 2.54013 0.00000 0.00000 -0.00001 -0.00001 2.54012 R9 2.73568 0.00000 0.00000 0.00002 0.00002 2.73570 R10 2.49454 0.00000 0.00000 0.00000 0.00000 2.49454 R11 2.56897 0.00000 0.00000 0.00000 0.00000 2.56897 R12 2.49730 0.00000 0.00000 0.00000 0.00000 2.49730 R13 2.46222 0.00000 0.00000 0.00000 0.00000 2.46222 R14 2.60716 0.00000 0.00000 0.00000 0.00000 2.60715 R15 2.19181 0.00000 0.00000 0.00000 0.00000 2.19182 R16 2.04249 0.00000 0.00000 0.00001 0.00001 2.04249 R17 2.04181 0.00000 0.00000 -0.00001 -0.00001 2.04180 R18 2.93579 0.00000 0.00000 0.00001 0.00001 2.93580 R19 2.06050 0.00000 0.00000 0.00000 0.00000 2.06050 R20 2.06040 0.00000 0.00000 0.00000 0.00000 2.06039 R21 2.95522 0.00000 0.00000 0.00001 0.00001 2.95523 R22 2.88413 0.00000 0.00000 0.00000 0.00000 2.88413 R23 2.90171 0.00000 0.00000 0.00000 0.00000 2.90171 R24 2.84683 0.00000 0.00000 0.00001 0.00002 2.84685 R25 2.06379 0.00000 0.00000 0.00000 0.00000 2.06379 R26 2.06364 0.00000 0.00000 0.00000 0.00000 2.06364 R27 2.06424 0.00000 0.00000 0.00000 0.00000 2.06424 R28 2.06410 0.00000 0.00000 0.00000 0.00000 2.06410 R29 2.58135 0.00000 0.00000 0.00000 0.00000 2.58135 R30 2.04049 0.00000 0.00000 0.00000 0.00000 2.04049 R31 2.78674 0.00000 0.00000 0.00000 0.00000 2.78674 R32 2.71258 0.00000 0.00000 0.00000 0.00000 2.71258 R33 2.64609 0.00000 0.00000 0.00001 0.00001 2.64609 R34 2.64535 0.00000 0.00000 0.00000 0.00000 2.64535 R35 2.61841 0.00000 0.00000 0.00000 0.00000 2.61841 R36 2.04922 0.00000 0.00000 0.00000 0.00000 2.04921 R37 2.64503 0.00000 0.00000 0.00002 0.00002 2.64504 R38 2.04820 0.00000 0.00000 0.00000 0.00000 2.04820 R39 2.64400 0.00000 0.00000 0.00000 0.00000 2.64400 R40 2.61939 0.00000 0.00000 0.00000 0.00000 2.61939 R41 2.04843 0.00000 0.00000 0.00000 0.00000 2.04843 R42 2.04765 0.00000 0.00000 0.00000 0.00000 2.04764 R43 2.63380 0.00000 0.00000 0.00001 0.00001 2.63381 R44 2.63595 0.00000 0.00000 0.00001 0.00001 2.63595 R45 2.61785 0.00000 0.00000 0.00000 0.00000 2.61785 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61717 0.00000 0.00000 0.00000 0.00000 2.61717 R48 2.62747 0.00000 0.00000 0.00000 0.00000 2.62746 R49 2.04688 0.00000 0.00000 0.00000 0.00000 2.04687 R50 2.61597 0.00000 0.00000 0.00000 0.00000 2.61597 R51 2.04730 0.00000 0.00000 0.00000 0.00000 2.04730 A1 1.56332 0.00000 0.00000 0.00000 0.00000 1.56333 A2 1.86063 0.00000 0.00000 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0.00000 -0.00004 -0.00004 -0.02219 D106 3.10872 0.00000 0.00000 -0.00003 -0.00003 3.10869 D107 -3.13280 0.00000 0.00000 -0.00001 -0.00001 -3.13281 D108 -0.00193 0.00000 0.00000 0.00000 0.00000 -0.00193 D109 3.13917 0.00000 0.00000 0.00004 0.00004 3.13921 D110 -0.00043 0.00000 0.00000 0.00001 0.00001 -0.00042 D111 0.00235 0.00000 0.00000 0.00001 0.00001 0.00237 D112 -3.13725 0.00000 0.00000 -0.00001 -0.00002 -3.13726 D113 -3.14042 0.00000 0.00000 -0.00003 -0.00003 -3.14045 D114 0.00062 0.00000 0.00000 -0.00001 0.00000 0.00062 D115 -0.00083 0.00000 0.00000 0.00000 0.00000 -0.00083 D116 3.14022 0.00000 0.00000 0.00002 0.00002 3.14024 D117 0.00069 0.00000 0.00000 -0.00001 -0.00001 0.00068 D118 3.14116 0.00000 0.00000 0.00002 0.00002 3.14118 D119 -3.14035 0.00000 0.00000 -0.00003 -0.00004 -3.14039 D120 0.00012 0.00000 0.00000 -0.00001 -0.00001 0.00011 D121 3.13176 0.00000 0.00000 0.00002 0.00002 3.13178 D122 0.00071 0.00000 0.00000 0.00001 0.00001 0.00072 D123 -0.00873 0.00000 0.00000 -0.00001 -0.00001 -0.00874 D124 -3.13978 0.00000 0.00000 -0.00002 -0.00002 -3.13980 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000225 0.000006 NO RMS Displacement 0.000052 0.000004 NO Predicted change in Energy=-3.814668D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992915 7.927639 6.677246 2 9 0 -2.007031 10.812280 2.835678 3 9 0 2.412032 9.469489 -0.000129 4 8 0 1.073014 8.393413 4.471202 5 7 0 1.117287 11.169722 5.084388 6 7 0 2.151834 10.906576 5.914653 7 7 0 2.699678 12.550863 4.462246 8 7 0 -0.511385 7.358201 6.486270 9 7 0 3.789771 4.281889 11.978657 10 6 0 3.071564 11.759350 5.503058 11 6 0 1.464082 12.145320 4.227216 12 6 0 -0.104843 10.396138 5.145296 13 6 0 -0.064467 9.169006 4.193426 14 6 0 -1.365192 8.319444 4.372178 15 6 0 -1.373802 7.104256 3.433530 16 6 0 -1.499379 7.859304 5.800384 17 6 0 -2.209291 7.235595 8.040545 18 6 0 -0.890962 7.007084 7.765356 19 6 0 2.997850 4.744246 11.268471 20 6 0 0.109666 6.428966 8.681433 21 6 0 -0.108442 6.398382 10.064255 22 6 0 0.832788 5.843550 10.916392 23 6 0 2.017513 5.316172 10.389654 24 6 0 2.251293 5.348963 9.010568 25 6 0 1.300607 5.902642 8.167380 26 6 0 0.062464 9.652372 2.751351 27 6 0 1.187999 9.325485 1.997125 28 6 0 1.313264 9.799733 0.701565 29 6 0 0.352937 10.600319 0.105821 30 6 0 -0.775605 10.932607 0.846886 31 6 0 -0.899272 10.457739 2.141307 32 1 0 4.042654 11.816693 5.974133 33 1 0 0.794592 12.524727 3.468758 34 1 0 0.904691 7.946493 5.320392 35 1 0 -2.219790 8.957049 4.135892 36 1 0 -2.757836 7.021938 8.945737 37 1 0 -1.011643 6.825447 10.485868 38 1 0 0.658190 5.825356 11.985943 39 1 0 3.170033 4.940521 8.605467 40 1 0 1.475442 5.924353 7.098232 41 1 0 1.961311 8.705453 2.430117 42 1 0 0.485417 10.953858 -0.909409 43 1 0 -1.558945 11.555867 0.432578 44 1 0 -0.946188 11.045156 4.900723 45 1 0 -0.210200 10.061425 6.177598 46 1 0 -0.494625 6.482328 3.614608 47 1 0 -2.270410 6.502902 3.599949 48 1 0 -1.365115 7.426698 2.389968 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.904157 0.000000 3 F 8.728006 5.419688 0.000000 4 O 4.649232 4.244117 4.789960 0.000000 5 N 5.471934 3.865983 5.515385 2.843562 0.000000 6 N 5.993668 5.175436 6.092420 3.092473 1.352358 7 N 7.660681 5.274609 5.430507 4.464360 2.190564 8 N 2.553179 5.243514 7.421407 2.764504 4.375562 9 N 9.348865 12.642902 13.126335 8.980383 10.105214 10 C 7.269019 5.814119 5.996959 4.048267 2.083781 11 C 6.607291 3.970138 5.092066 3.780115 1.344173 12 C 4.096501 3.020898 5.802477 2.419227 1.447668 13 C 4.035612 2.883987 4.879472 1.404481 2.488617 14 C 2.848918 2.997836 5.891273 2.441337 3.846301 15 C 3.717685 3.808916 5.631774 2.953912 5.045678 16 C 1.733265 4.215122 7.178982 2.944351 4.280006 17 C 1.718015 6.318561 9.539358 4.985407 5.939894 18 C 2.539609 6.326678 8.790676 4.078059 5.343052 19 C 8.191618 11.531776 12.233252 7.951370 9.114063 20 C 3.986075 7.607016 9.482362 4.744801 6.035627 21 C 4.704322 8.679830 10.820181 6.054604 7.004796 22 C 6.078635 9.902060 11.610852 6.935416 7.903248 23 C 6.760630 10.171858 11.196128 6.737177 7.951119 24 C 6.292510 9.279570 9.909452 5.591320 7.112109 25 C 4.975484 7.966935 8.981418 4.462899 6.105782 26 C 5.265234 2.373880 3.622784 2.358829 2.976250 27 C 6.429428 3.622423 2.346917 2.646325 3.596860 28 C 7.599781 4.074807 1.344890 4.030586 4.596130 29 C 7.843568 3.614761 2.351569 4.944239 5.068982 30 C 6.923828 2.342261 3.608210 4.795891 4.647116 31 C 5.599954 1.354615 4.065357 3.685073 3.638015 32 H 8.069594 6.888936 6.622696 4.774558 3.125378 33 H 6.765561 3.344003 4.897324 4.260301 2.133174 34 H 4.127074 4.781700 5.735812 0.974266 3.238842 35 H 2.848839 2.275456 6.230815 3.357481 4.114808 36 H 2.453897 7.229330 10.618218 6.047960 6.865181 37 H 4.432366 8.683952 11.343220 6.555953 7.251279 38 H 6.777346 10.756400 12.649964 7.952253 8.740965 39 H 7.114973 9.724711 9.754097 5.780320 7.444106 40 H 4.914937 7.361305 7.989488 3.627601 5.630074 41 H 6.571716 4.511201 2.587083 2.247769 3.718891 42 H 8.877732 4.500891 2.596534 5.987664 6.030875 43 H 7.363164 2.555112 4.506537 5.765311 5.380582 44 H 4.130864 2.333244 6.146440 3.360567 2.075374 45 H 3.542060 3.867921 6.737270 2.709371 2.045887 46 H 4.208340 4.652159 5.517074 2.616006 5.170123 47 H 3.467225 4.384543 6.609574 3.938477 5.954768 48 H 4.613179 3.474605 4.914510 3.348215 5.237599 6 7 8 9 10 6 N 0.000000 7 N 2.261261 0.000000 8 N 4.473304 6.432055 0.000000 9 N 9.129154 11.227674 7.624300 0.000000 10 C 1.320053 1.359441 5.759718 9.917743 0.000000 11 C 2.203392 1.321515 5.649983 11.283936 2.088240 12 C 2.438246 3.602045 3.345527 9.962273 3.475040 13 C 3.300569 4.376038 2.955653 9.967391 4.273138 14 C 4.630546 5.868235 2.474340 10.036634 5.726836 15 C 5.748366 6.878737 3.182369 10.375328 6.761222 16 C 4.757129 6.436879 1.302949 8.885047 6.016002 17 C 6.083989 8.071819 2.305144 7.760274 7.402069 18 C 5.281074 7.384898 1.379646 6.862059 6.588144 19 C 8.206913 10.361316 6.482047 1.159861 9.080590 20 C 5.645751 7.873202 2.463315 5.387467 6.876620 21 C 6.530838 8.781859 3.726337 4.831205 7.723790 22 C 7.238198 9.493647 4.871032 3.508694 8.325443 23 C 7.162142 9.377647 5.079528 2.595298 8.155022 24 C 6.362519 8.529692 4.247530 3.509289 7.353132 25 C 5.553262 7.738492 2.868466 4.832040 6.673525 26 C 3.993116 4.275899 4.420649 11.308319 4.589764 27 C 4.333112 4.331866 5.187536 11.482076 4.665092 28 C 5.394867 4.861439 6.538596 12.796581 5.475953 29 C 6.088707 5.318858 7.208919 13.881593 6.153410 30 C 5.852593 5.269457 6.681979 13.747401 6.096241 31 C 4.873278 4.766588 5.351289 12.526041 5.363124 32 H 2.099298 2.151370 6.393724 9.638025 1.080840 33 H 3.231551 2.148733 6.124047 12.220223 3.147821 34 H 3.266589 5.015837 1.926299 8.129299 4.389372 35 H 5.106441 6.101079 3.316510 10.930732 6.141699 36 H 6.955770 8.969680 3.347923 7.718654 8.262991 37 H 6.896318 9.101555 4.065817 5.634863 8.114454 38 H 8.056694 10.295927 5.827857 3.491295 9.113970 39 H 6.623520 8.677835 4.887639 3.492317 7.492068 40 H 5.165357 7.235870 2.525450 5.645561 6.256148 41 H 4.125922 4.411566 4.937782 10.681095 4.472351 42 H 7.024742 6.025617 8.283624 14.884091 6.961085 43 H 6.651662 5.946773 7.440764 14.657130 6.869700 44 H 3.262667 3.968847 4.036912 10.875120 4.124950 45 H 2.522424 4.196084 2.737410 9.113456 3.756053 46 H 5.645168 6.910078 3.002312 9.651699 6.643110 47 H 6.656308 7.875479 3.486625 10.576457 7.732319 48 H 6.074692 6.861045 4.184882 11.331621 6.938827 11 12 13 14 15 11 C 0.000000 12 C 2.522703 0.000000 13 C 3.346049 1.553557 0.000000 14 C 4.760581 2.549285 1.563840 0.000000 15 C 5.839164 3.921337 2.560272 1.535518 0.000000 16 C 5.443058 2.968063 2.521231 1.506488 2.487542 17 C 7.220841 4.774956 4.810267 3.917161 4.684003 18 C 6.668293 4.355271 4.256253 3.668902 4.359736 19 C 10.329938 8.891786 8.888900 8.909379 9.277246 20 C 7.372326 5.318715 5.261211 4.931409 5.495196 21 C 8.340932 6.338629 6.491912 6.137560 6.787187 22 C 9.211728 7.410180 7.553940 7.334025 7.902636 23 C 9.215161 7.603534 7.587635 7.528104 7.942665 24 C 8.348092 6.779800 6.569652 6.589187 6.879370 25 C 7.383945 5.594621 5.322111 5.229816 5.568274 26 C 3.218307 2.512399 1.526215 2.538105 3.003518 27 C 3.605690 3.567733 2.533159 3.629294 3.682382 28 C 4.237304 4.702496 3.806449 4.778994 4.685034 29 C 4.539555 5.064341 4.351022 5.133824 5.126180 30 C 4.232434 4.383384 3.849070 4.427631 4.658845 31 C 3.575526 3.107871 2.562991 3.125087 3.625033 32 H 3.131892 4.461690 5.200923 6.636400 7.615754 33 H 1.080474 2.854935 3.538924 4.813028 5.838208 34 H 4.374711 2.655292 1.924540 2.488085 3.075896 35 H 4.872814 2.750068 2.166485 1.092113 2.154496 36 H 8.144819 5.732971 5.869293 4.953829 5.683903 37 H 8.579101 6.487976 6.781168 6.303509 7.067133 38 H 10.039385 8.262488 8.510320 8.263411 8.883037 39 H 8.601656 7.243021 6.914346 7.064427 7.216448 40 H 6.851518 5.129145 4.619198 4.608366 4.789614 41 H 3.912734 3.807834 2.725420 3.871204 3.833229 42 H 5.363048 6.108920 5.433875 6.185471 6.094034 43 H 4.887271 5.066468 4.698356 5.102198 5.371855 44 H 2.733746 1.090368 2.190352 2.807924 4.226843 45 H 3.309053 1.090313 2.180502 2.761892 4.198658 46 H 6.023396 4.220526 2.781781 2.169514 1.092033 47 H 6.795349 4.715408 3.510914 2.171539 1.092350 48 H 5.800451 4.242369 2.824851 2.173971 1.092275 16 17 18 19 20 16 C 0.000000 17 C 2.431319 0.000000 18 C 2.226560 1.365994 0.000000 19 C 7.734897 6.613671 5.702202 0.000000 20 C 3.596573 2.537509 1.474677 4.227606 0.000000 21 C 4.716948 3.034781 2.503555 3.719590 1.400251 22 C 5.972924 4.411637 3.775467 2.453552 2.420881 23 C 6.316442 5.202727 4.266772 1.435437 2.792169 24 C 5.538469 4.939346 3.764795 2.453804 2.421013 25 C 4.155853 3.756625 2.486843 3.720119 1.399860 26 C 3.866658 6.243176 5.748636 10.259021 6.749699 27 C 4.882260 7.241004 6.555117 10.498627 7.364278 28 C 6.137929 8.534859 7.909150 11.834496 8.745799 29 C 6.585763 8.991452 8.551438 12.879981 9.539417 30 C 5.874196 8.214139 7.955393 12.694259 9.080012 31 C 4.527784 6.848311 6.598259 11.451493 7.747400 32 H 6.812139 8.021429 7.119086 8.896130 7.198991 33 H 5.697802 7.609169 7.193485 11.235023 8.049807 34 H 2.453068 4.195413 3.175643 7.072153 3.772472 35 H 2.120040 4.267297 4.329106 9.790054 5.699080 36 H 3.489720 1.079779 2.208786 6.611421 2.940075 37 H 4.822915 2.753577 2.729238 4.584746 2.161138 38 H 6.859533 5.077143 4.648623 2.675364 3.403676 39 H 6.179903 5.875681 4.633373 2.675773 3.403981 40 H 3.778625 4.023005 2.686490 4.593612 2.150931 41 H 4.904185 7.143620 6.283685 9.740743 6.905789 42 H 7.650947 10.059255 9.629278 13.898646 10.611318 43 H 6.517780 8.773190 8.654899 13.585991 9.854592 44 H 3.356347 5.095750 4.951283 9.788009 6.059522 45 H 2.579459 3.930934 3.509047 8.030004 4.423376 46 H 2.771860 4.805872 4.202519 8.590689 5.103012 47 H 2.697449 4.501052 4.416752 9.468562 5.611747 48 H 3.440364 5.716482 5.412550 10.249821 6.538576 21 22 23 24 25 21 C 0.000000 22 C 1.385602 0.000000 23 C 2.407643 1.399697 0.000000 24 C 2.789245 2.426714 1.399145 0.000000 25 C 2.414397 2.789161 2.407572 1.386121 0.000000 26 C 8.006011 9.042590 8.998250 7.904942 6.702748 27 C 8.679129 9.581408 9.337945 8.132140 7.056952 28 C 10.062326 10.964714 10.698474 9.472528 8.421750 29 C 10.818481 11.820557 11.681191 10.510710 9.378431 30 C 10.293891 11.396508 11.419732 10.343351 9.121449 31 C 8.937387 10.064437 10.147835 9.122083 7.867778 32 H 7.957310 8.390924 8.115097 7.366169 6.877874 33 H 9.046996 10.005341 10.067651 9.182877 8.135423 34 H 5.091888 5.978525 5.818452 4.709342 3.526956 35 H 6.793383 8.061470 8.385717 7.534676 6.162426 36 H 2.942651 4.262002 5.272427 5.281517 4.281310 37 H 1.084396 2.133401 3.385698 3.873405 3.401978 38 H 2.146851 1.083860 2.157583 3.408487 3.872996 39 H 3.873218 3.408599 2.157021 1.083981 2.147639 40 H 3.395686 3.872710 3.390750 2.142440 1.083566 41 H 8.239327 9.026678 8.651278 7.392730 6.419382 42 H 11.896484 12.887416 12.720049 11.529923 10.419568 43 H 11.021470 12.176261 12.282842 11.252799 9.998157 44 H 6.996884 8.149218 8.469542 7.717599 6.493426 45 H 5.341754 6.429188 6.724696 6.024281 4.851519 46 H 6.461743 7.448901 7.319290 6.159624 4.928146 47 H 6.817058 7.974643 8.117555 7.145080 5.828713 48 H 7.844191 8.946343 8.938202 7.824815 6.542729 26 27 28 29 30 26 C 0.000000 27 C 1.393751 0.000000 28 C 2.405793 1.385308 0.000000 29 C 2.825209 2.428901 1.384947 0.000000 30 C 2.443021 2.785971 2.380734 1.390394 0.000000 31 C 1.394886 2.378968 2.720504 2.394067 1.384312 32 H 5.559903 5.492883 6.270381 7.037802 7.091254 33 H 3.049772 3.543392 3.918160 3.899712 3.445951 34 H 3.196770 3.609153 4.993495 5.876986 5.634938 35 H 2.758462 4.040185 4.998719 5.055762 4.099520 36 H 7.296827 8.316198 9.605018 10.031242 9.209450 37 H 8.304695 9.118518 10.487333 11.129110 10.480193 38 H 10.013921 10.597551 11.981735 12.807448 12.337681 39 H 8.131986 8.174751 9.462093 10.593079 10.567343 40 H 5.898305 6.137721 7.480790 8.486370 8.320406 41 H 2.146035 1.081634 2.145998 3.402901 3.867498 42 H 3.908186 3.404873 2.147690 1.083159 2.162221 43 H 3.410128 3.868865 3.377269 2.162205 1.083386 44 H 2.752640 3.992857 4.928401 4.987653 4.058986 45 H 3.461335 4.469108 5.690024 6.121602 5.430943 46 H 3.332377 3.678452 4.770687 5.476111 5.248259 47 H 4.010184 4.743059 5.666784 5.989967 5.425504 48 H 2.668746 3.205949 3.956730 4.270937 3.875568 31 32 33 34 35 31 C 0.000000 32 H 6.399995 0.000000 33 H 2.983914 4.162706 0.000000 34 H 4.434773 5.025201 4.939726 0.000000 35 H 2.823864 7.125651 4.718039 3.490937 0.000000 36 H 7.845970 8.835540 8.538016 5.235650 5.212365 37 H 9.101531 8.415117 9.218682 5.622386 6.806287 38 H 10.990974 9.137427 10.837094 6.999254 8.928245 39 H 9.422542 7.413982 9.463017 4.995935 8.072162 40 H 7.124743 6.524864 7.563172 2.752367 5.623829 41 H 3.367024 5.154789 4.126362 3.169567 4.522674 42 H 3.386793 7.796253 4.661713 6.930400 6.063040 43 H 2.135605 7.883830 3.961845 6.556508 4.572210 44 H 2.821637 5.161009 2.696287 3.633674 2.562659 45 H 4.113822 4.605337 3.796746 2.539827 3.070287 46 H 4.258902 7.389838 6.180124 2.647935 3.061401 47 H 4.432651 8.586495 6.758241 3.889105 2.512497 48 H 3.076695 7.833407 5.640747 3.742938 2.474004 36 37 38 39 40 36 H 0.000000 37 H 2.336622 0.000000 38 H 4.726933 2.457386 0.000000 39 H 6.291876 4.957344 4.303475 0.000000 40 H 4.747485 4.298097 4.956553 2.472109 0.000000 41 H 8.219359 8.790222 10.065132 7.332849 5.455445 42 H 11.095160 12.212178 13.878814 11.571528 9.507806 43 H 9.719451 11.124075 13.085667 11.529187 9.238636 44 H 5.985858 7.000291 8.945428 8.242268 6.075851 45 H 4.836478 5.447481 7.241218 6.598801 4.561175 46 H 5.816720 6.899221 8.475838 6.380875 4.040809 47 H 5.392999 7.007454 8.908460 7.556101 5.157917 48 H 6.714283 8.125887 9.936840 8.085857 5.700312 41 42 43 44 45 41 H 0.000000 42 H 4.287892 0.000000 43 H 4.950477 2.518484 0.000000 44 H 4.475674 5.984602 4.538790 0.000000 45 H 4.538473 7.176768 6.087506 1.771953 0.000000 46 H 3.518085 6.435976 6.082671 4.762080 4.411321 47 H 4.911944 6.909407 6.005904 4.906899 4.853023 48 H 3.563977 5.172158 4.573728 4.424097 4.756233 46 47 48 46 H 0.000000 47 H 1.775965 0.000000 48 H 1.774635 1.771161 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2319122 0.0729727 0.0655461 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.4700400024 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4275838782 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-13308.chk" B after Tr= 0.000003 -0.000015 0.000022 Rot= 1.000000 0.000001 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40494828. Iteration 1 A*A^-1 deviation from unit magnitude is 5.55D-15 for 905. Iteration 1 A*A^-1 deviation from orthogonality is 2.30D-15 for 1656 1463. Iteration 1 A^-1*A deviation from unit magnitude is 5.66D-15 for 3664. Iteration 1 A^-1*A deviation from orthogonality is 2.78D-15 for 2370 82. Error on total polarization charges = 0.01037 SCF Done: E(RwB97XD) = -1794.99735037 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 -0.000000428 0.000000951 0.000000946 2 9 -0.000001641 0.000004483 0.000000775 3 9 -0.000004688 0.000002179 0.000001168 4 8 -0.000008722 0.000001845 -0.000002881 5 7 -0.000000545 -0.000009189 0.000000598 6 7 0.000000859 -0.000001188 0.000002779 7 7 -0.000000167 -0.000002689 0.000002935 8 7 0.000003089 -0.000000278 -0.000002612 9 7 -0.000003032 -0.000000779 -0.000006048 10 6 0.000004991 -0.000001396 -0.000001641 11 6 0.000003557 0.000004630 -0.000003193 12 6 0.000003451 0.000001050 0.000002080 13 6 0.000004773 0.000001611 0.000000247 14 6 -0.000000428 0.000001812 0.000005574 15 6 -0.000001248 0.000001139 0.000002798 16 6 -0.000001067 0.000001526 -0.000001265 17 6 -0.000000399 0.000003215 -0.000002854 18 6 -0.000001636 -0.000000032 0.000003375 19 6 0.000002486 -0.000004585 0.000002664 20 6 -0.000000368 -0.000001501 0.000000479 21 6 0.000003510 -0.000001072 -0.000002167 22 6 0.000005520 -0.000002381 -0.000004772 23 6 -0.000006038 -0.000000985 -0.000001671 24 6 -0.000000553 0.000001643 0.000002181 25 6 0.000000647 -0.000002890 0.000000626 26 6 0.000000854 0.000003060 -0.000002669 27 6 -0.000004605 -0.000000951 0.000001519 28 6 0.000002755 -0.000004103 -0.000001521 29 6 -0.000001767 0.000000962 0.000000480 30 6 -0.000002306 -0.000000324 0.000002910 31 6 0.000004495 -0.000001593 -0.000000623 32 1 0.000000325 -0.000003241 -0.000002482 33 1 -0.000000197 -0.000000378 -0.000001614 34 1 0.000000583 -0.000001048 0.000002318 35 1 0.000001014 0.000002107 -0.000000067 36 1 0.000001728 0.000001822 0.000001468 37 1 -0.000000380 0.000001235 0.000000833 38 1 0.000000528 -0.000001417 0.000000576 39 1 -0.000000887 -0.000003191 -0.000001842 40 1 -0.000000819 -0.000000853 -0.000002227 41 1 -0.000000592 -0.000000126 -0.000000574 42 1 0.000000038 0.000001686 -0.000000836 43 1 0.000000127 0.000002296 0.000001581 44 1 0.000001196 0.000000653 0.000000193 45 1 0.000001308 0.000001427 0.000002214 46 1 -0.000002445 0.000001025 0.000000028 47 1 -0.000001252 0.000002672 0.000001158 48 1 -0.000001623 0.000001162 -0.000000944 ------------------------------------------------------------------- Cartesian Forces: Max 0.000009189 RMS 0.000002508 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000006783 RMS 0.000001512 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 43 42 45 44 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 DE= 1.44D-09 DEPred=-3.81D-11 R=-3.78D+01 Trust test=-3.78D+01 RLast= 2.73D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 -1 0 0 -1 -1 0 ITU= 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 ITU= -1 0 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 -1 -1 0 -1 -1 ITU= 0 -1 -1 0 0 -1 0 0 -1 0 -1 -1 0 0 -1 -1 -1 -1 0 0 ITU= -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 1 -1 0 0 0 0 0 Eigenvalues --- 0.00037 0.00199 0.00372 0.00422 0.00512 Eigenvalues --- 0.00767 0.00866 0.01038 0.01316 0.01443 Eigenvalues --- 0.01620 0.01664 0.01809 0.01930 0.01971 Eigenvalues --- 0.01990 0.02102 0.02154 0.02181 0.02185 Eigenvalues --- 0.02197 0.02226 0.02238 0.02260 0.02328 Eigenvalues --- 0.02363 0.02508 0.02552 0.02707 0.02751 Eigenvalues --- 0.02875 0.03462 0.03578 0.04034 0.04454 Eigenvalues --- 0.04492 0.04875 0.05324 0.05424 0.05481 Eigenvalues --- 0.05612 0.05693 0.06271 0.06394 0.07107 Eigenvalues --- 0.07887 0.08376 0.08557 0.09316 0.11284 Eigenvalues --- 0.12230 0.13613 0.13815 0.14266 0.14423 Eigenvalues --- 0.14622 0.15104 0.15244 0.15580 0.15672 Eigenvalues --- 0.15831 0.15890 0.16063 0.16190 0.16356 Eigenvalues --- 0.16906 0.18872 0.19153 0.20366 0.20585 Eigenvalues --- 0.21212 0.21801 0.22030 0.22170 0.22375 Eigenvalues --- 0.22836 0.23047 0.23244 0.23845 0.24273 Eigenvalues --- 0.24644 0.25153 0.25966 0.26896 0.27777 Eigenvalues --- 0.28661 0.29178 0.29953 0.30425 0.30735 Eigenvalues --- 0.31610 0.31983 0.32737 0.33994 0.34090 Eigenvalues --- 0.34427 0.34439 0.34599 0.35014 0.35183 Eigenvalues --- 0.35397 0.35519 0.35590 0.35615 0.35652 Eigenvalues --- 0.35824 0.35893 0.36279 0.36331 0.36798 Eigenvalues --- 0.37839 0.38134 0.38959 0.39652 0.41022 Eigenvalues --- 0.42092 0.42428 0.43174 0.44039 0.44303 Eigenvalues --- 0.44906 0.45692 0.46288 0.47120 0.47553 Eigenvalues --- 0.48142 0.48378 0.48954 0.49985 0.50133 Eigenvalues --- 0.51373 0.53274 0.53569 0.54814 0.58455 Eigenvalues --- 0.60179 0.63006 1.27315 En-DIIS/RFO-DIIS IScMMF= 0 using points: 141 140 139 138 137 RFO step: Lambda=-1.06807957D-09. DidBck=T Rises=F RFO-DIIS coefs: 0.01137 0.21080 0.33135 -0.01417 0.46066 Iteration 1 RMS(Cart)= 0.00004465 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27540 0.00000 0.00000 0.00000 0.00000 3.27539 R2 3.24658 0.00000 -0.00001 0.00000 -0.00001 3.24657 R3 2.55985 0.00000 0.00001 0.00000 0.00001 2.55986 R4 2.54147 0.00000 -0.00001 0.00000 -0.00001 2.54146 R5 2.65408 -0.00001 -0.00002 0.00000 -0.00002 2.65406 R6 1.84110 0.00000 0.00001 0.00000 0.00000 1.84110 R7 2.55559 0.00000 0.00000 0.00000 0.00000 2.55558 R8 2.54012 0.00000 0.00001 0.00000 0.00001 2.54013 R9 2.73570 -0.00001 -0.00002 0.00000 -0.00002 2.73568 R10 2.49454 0.00000 0.00000 0.00000 0.00000 2.49454 R11 2.56897 0.00000 0.00000 0.00000 0.00000 2.56897 R12 2.49730 0.00000 0.00000 0.00000 0.00000 2.49730 R13 2.46222 0.00000 0.00000 0.00000 0.00000 2.46222 R14 2.60715 0.00000 0.00000 0.00000 0.00001 2.60716 R15 2.19182 -0.00001 0.00000 0.00000 0.00000 2.19182 R16 2.04249 0.00000 -0.00001 0.00000 -0.00001 2.04248 R17 2.04180 0.00000 0.00001 0.00000 0.00001 2.04181 R18 2.93580 0.00000 -0.00001 0.00000 -0.00001 2.93579 R19 2.06050 0.00000 0.00000 0.00000 0.00000 2.06050 R20 2.06039 0.00000 0.00000 0.00000 0.00000 2.06040 R21 2.95523 0.00000 -0.00001 0.00000 -0.00001 2.95522 R22 2.88413 0.00000 0.00000 0.00000 0.00001 2.88414 R23 2.90171 0.00000 0.00000 0.00000 0.00000 2.90171 R24 2.84685 -0.00001 -0.00002 0.00000 -0.00002 2.84683 R25 2.06379 0.00000 0.00000 0.00000 0.00000 2.06379 R26 2.06364 0.00000 0.00000 0.00000 0.00000 2.06364 R27 2.06424 0.00000 0.00000 0.00000 0.00000 2.06424 R28 2.06410 0.00000 0.00000 0.00000 0.00000 2.06410 R29 2.58135 0.00000 0.00000 0.00000 0.00000 2.58135 R30 2.04049 0.00000 0.00000 0.00000 0.00000 2.04049 R31 2.78674 0.00000 0.00000 0.00000 0.00000 2.78674 R32 2.71258 0.00000 0.00000 0.00000 0.00000 2.71258 R33 2.64609 0.00000 -0.00001 0.00000 -0.00001 2.64609 R34 2.64535 0.00000 0.00000 0.00000 0.00001 2.64536 R35 2.61841 0.00000 0.00000 0.00000 0.00000 2.61841 R36 2.04921 0.00000 0.00000 0.00000 0.00000 2.04921 R37 2.64504 -0.00001 -0.00002 0.00000 -0.00002 2.64503 R38 2.04820 0.00000 0.00000 0.00000 0.00000 2.04820 R39 2.64400 0.00000 0.00000 0.00000 0.00000 2.64400 R40 2.61939 0.00000 0.00000 0.00000 0.00000 2.61939 R41 2.04843 0.00000 0.00000 0.00000 0.00000 2.04843 R42 2.04764 0.00000 0.00000 0.00000 0.00000 2.04765 R43 2.63381 0.00000 -0.00001 0.00000 0.00000 2.63380 R44 2.63595 0.00000 -0.00001 0.00000 -0.00001 2.63594 R45 2.61785 0.00000 0.00000 0.00000 0.00000 2.61785 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61717 0.00000 0.00000 0.00000 0.00001 2.61718 R48 2.62746 0.00000 0.00000 0.00000 0.00000 2.62746 R49 2.04687 0.00000 0.00000 0.00000 0.00000 2.04688 R50 2.61597 0.00000 0.00000 0.00000 0.00000 2.61597 R51 2.04730 0.00000 0.00000 0.00000 0.00000 2.04730 A1 1.56333 0.00000 0.00000 0.00000 0.00000 1.56333 A2 1.86062 0.00000 0.00002 0.00000 0.00001 1.86063 A3 1.91279 0.00000 0.00001 0.00000 0.00001 1.91280 A4 2.11298 0.00000 0.00000 0.00000 0.00000 2.11298 A5 2.25554 0.00000 -0.00001 0.00000 -0.00001 2.25553 A6 1.78838 0.00000 0.00000 0.00000 0.00000 1.78837 A7 1.78571 0.00000 0.00001 0.00000 0.00001 1.78572 A8 1.95767 0.00000 -0.00001 0.00000 0.00000 1.95767 A9 2.00894 0.00000 0.00000 0.00000 0.00000 2.00894 A10 2.12277 0.00000 0.00000 0.00000 0.00000 2.12277 A11 2.15146 0.00000 0.00000 0.00000 0.00000 2.15146 A12 1.92895 0.00000 -0.00001 0.00000 -0.00001 1.92893 A13 2.14438 0.00000 -0.00001 0.00000 -0.00001 2.14437 A14 2.20984 0.00000 0.00001 0.00000 0.00002 2.20985 A15 1.95451 0.00000 -0.00002 0.00000 -0.00002 1.95449 A16 1.90064 0.00000 0.00000 0.00000 0.00000 1.90065 A17 1.86028 0.00000 0.00000 0.00000 0.00000 1.86028 A18 1.93134 0.00000 -0.00001 0.00000 -0.00001 1.93133 A19 1.91785 0.00000 0.00002 0.00000 0.00002 1.91788 A20 1.89709 0.00000 0.00000 0.00000 0.00000 1.89709 A21 1.91353 0.00000 0.00001 0.00000 0.00001 1.91354 A22 1.92946 0.00000 -0.00001 0.00000 -0.00001 1.92945 A23 1.86964 0.00000 0.00000 0.00000 0.00000 1.86964 A24 1.91501 0.00000 0.00000 0.00000 0.00000 1.91501 A25 1.90808 0.00000 0.00001 0.00000 0.00001 1.90809 A26 1.92754 0.00000 -0.00001 0.00000 0.00000 1.92754 A27 1.94412 0.00000 0.00000 0.00000 0.00000 1.94412 A28 1.92664 0.00000 -0.00001 0.00000 -0.00001 1.92663 A29 1.88490 0.00000 0.00000 0.00000 0.00000 1.88490 A30 1.91485 0.00000 -0.00002 0.00000 -0.00001 1.91484 A31 1.90222 0.00000 0.00000 0.00000 0.00000 1.90222 A32 1.88992 0.00000 0.00002 0.00000 0.00002 1.88995 A33 1.92285 0.00000 0.00000 0.00000 0.00000 1.92285 A34 1.92532 0.00000 -0.00001 0.00000 -0.00001 1.92531 A35 1.92876 0.00000 0.00001 0.00000 0.00001 1.92877 A36 1.89867 0.00000 0.00000 0.00000 0.00000 1.89867 A37 1.89667 0.00000 0.00000 0.00000 0.00000 1.89667 A38 1.89083 0.00000 0.00000 0.00000 0.00000 1.89083 A39 1.98477 0.00000 0.00001 0.00000 0.00000 1.98477 A40 2.14638 0.00000 0.00000 0.00000 0.00001 2.14639 A41 2.15194 0.00000 -0.00001 0.00000 -0.00001 2.15193 A42 1.92594 0.00000 0.00001 0.00000 0.00001 1.92595 A43 2.10972 0.00000 0.00001 0.00000 0.00001 2.10973 A44 2.24730 0.00000 -0.00002 0.00000 -0.00002 2.24729 A45 1.99295 0.00000 0.00000 0.00000 -0.00001 1.99294 A46 2.08175 0.00000 0.00000 0.00000 0.00000 2.08175 A47 2.20843 0.00000 0.00000 0.00000 0.00001 2.20844 A48 2.11337 0.00000 -0.00001 0.00000 -0.00001 2.11336 A49 2.09042 0.00000 0.00001 0.00000 0.00001 2.09043 A50 2.07939 0.00000 0.00000 0.00000 0.00000 2.07939 A51 2.10630 0.00000 0.00000 0.00000 0.00000 2.10631 A52 2.10029 0.00000 0.00000 0.00000 0.00000 2.10029 A53 2.07645 0.00000 0.00000 0.00000 0.00000 2.07644 A54 2.08794 0.00000 0.00000 0.00000 0.00000 2.08794 A55 2.09922 0.00000 0.00000 0.00000 0.00000 2.09922 A56 2.09599 0.00000 0.00000 0.00000 0.00000 2.09599 A57 2.09184 0.00000 0.00001 0.00000 0.00000 2.09185 A58 2.09287 0.00000 -0.00001 0.00000 -0.00001 2.09286 A59 2.09847 0.00000 0.00000 0.00000 0.00000 2.09847 A60 2.08788 0.00000 0.00000 0.00000 0.00000 2.08788 A61 2.09572 0.00000 0.00000 0.00000 0.00000 2.09572 A62 2.09958 0.00000 0.00000 0.00000 0.00000 2.09958 A63 2.10634 0.00000 -0.00001 0.00000 0.00000 2.10633 A64 2.08526 0.00000 0.00000 0.00000 0.00000 2.08526 A65 2.09157 0.00000 0.00000 0.00000 0.00000 2.09157 A66 2.09925 0.00000 -0.00001 0.00000 0.00000 2.09924 A67 2.13975 0.00000 0.00001 0.00000 0.00001 2.13975 A68 2.04377 0.00000 0.00000 0.00000 0.00000 2.04377 A69 2.09303 0.00000 0.00000 0.00000 0.00000 2.09304 A70 2.08884 0.00000 0.00000 0.00000 0.00000 2.08884 A71 2.10131 0.00000 0.00000 0.00000 0.00000 2.10130 A72 2.06890 0.00000 0.00001 0.00000 0.00001 2.06891 A73 2.07604 0.00000 -0.00001 0.00000 -0.00001 2.07603 A74 2.13825 0.00000 0.00000 0.00000 0.00000 2.13824 A75 2.06201 0.00000 0.00000 0.00000 0.00000 2.06201 A76 2.10255 0.00000 0.00000 0.00000 -0.00001 2.10255 A77 2.11862 0.00000 0.00001 0.00000 0.00001 2.11863 A78 2.08163 0.00000 0.00000 0.00000 0.00000 2.08163 A79 2.11828 0.00000 0.00000 0.00000 0.00000 2.11828 A80 2.08327 0.00000 0.00000 0.00000 0.00000 2.08327 A81 2.08376 0.00000 0.00001 0.00000 0.00001 2.08377 A82 2.05170 0.00000 -0.00001 0.00000 -0.00001 2.05169 A83 2.14767 0.00000 0.00000 0.00000 0.00000 2.14768 A84 3.14147 0.00000 0.00003 -0.00001 0.00002 3.14149 A85 3.14190 0.00000 -0.00002 -0.00001 -0.00002 3.14188 D1 0.00024 0.00000 0.00001 0.00000 0.00001 0.00026 D2 3.12759 0.00000 0.00003 0.00000 0.00003 3.12762 D3 0.00808 0.00000 -0.00001 0.00000 -0.00002 0.00807 D4 -3.11307 0.00000 -0.00002 0.00001 -0.00002 -3.11309 D5 1.26440 0.00000 -0.00005 0.00001 -0.00004 1.26435 D6 -0.84905 0.00000 -0.00004 0.00001 -0.00003 -0.84909 D7 -2.95010 0.00000 -0.00003 0.00001 -0.00002 -2.95012 D8 0.00510 0.00000 -0.00002 0.00000 -0.00002 0.00508 D9 3.08664 0.00000 0.00002 0.00002 0.00004 3.08668 D10 -0.00610 0.00000 0.00001 0.00000 0.00001 -0.00609 D11 -3.14015 0.00000 -0.00001 0.00000 -0.00001 -3.14016 D12 -3.08128 0.00000 -0.00003 -0.00002 -0.00005 -3.08133 D13 0.06786 0.00000 -0.00005 -0.00002 -0.00007 0.06779 D14 -1.58264 0.00000 -0.00002 0.00001 -0.00001 -1.58265 D15 2.55890 0.00000 0.00000 0.00001 0.00001 2.55891 D16 0.51520 0.00000 -0.00001 0.00001 0.00001 0.51520 D17 1.48590 0.00000 0.00002 0.00003 0.00005 1.48595 D18 -0.65574 0.00000 0.00004 0.00003 0.00007 -0.65567 D19 -2.69945 0.00000 0.00004 0.00003 0.00007 -2.69938 D20 -0.00264 0.00000 0.00002 0.00000 0.00003 -0.00261 D21 3.13197 0.00000 0.00002 0.00000 0.00002 3.13200 D22 -0.00084 0.00000 -0.00002 -0.00001 -0.00002 -0.00087 D23 -3.13532 0.00000 -0.00002 0.00000 -0.00002 -3.13535 D24 0.00412 0.00000 0.00000 0.00000 0.00001 0.00413 D25 3.13782 0.00000 0.00002 0.00000 0.00003 3.13784 D26 -0.00851 0.00000 -0.00001 0.00000 -0.00001 -0.00852 D27 -3.13581 0.00000 -0.00003 0.00000 -0.00002 -3.13583 D28 0.01515 0.00000 0.00000 0.00000 0.00000 0.01515 D29 -3.13631 0.00000 0.00001 -0.00001 0.00000 -3.13631 D30 0.95266 0.00000 -0.00002 0.00002 0.00000 0.95266 D31 3.07481 0.00000 -0.00003 0.00002 -0.00001 3.07480 D32 -1.09206 0.00000 -0.00003 0.00002 -0.00001 -1.09208 D33 3.07678 0.00000 -0.00003 0.00002 -0.00001 3.07677 D34 -1.08426 0.00000 -0.00004 0.00001 -0.00003 -1.08428 D35 1.03205 0.00000 -0.00004 0.00002 -0.00003 1.03203 D36 -1.11126 0.00000 -0.00002 0.00002 -0.00001 -1.11127 D37 1.01089 0.00000 -0.00003 0.00001 -0.00002 1.01087 D38 3.12720 0.00000 -0.00003 0.00002 -0.00002 3.12718 D39 -1.04233 0.00000 0.00003 0.00001 0.00003 -1.04229 D40 1.08949 0.00000 0.00000 0.00000 0.00001 1.08950 D41 -3.13059 0.00000 0.00002 0.00000 0.00003 -3.13056 D42 3.12829 0.00000 0.00003 0.00001 0.00003 3.12832 D43 -1.02308 0.00000 0.00000 0.00001 0.00001 -1.02307 D44 1.04002 0.00000 0.00002 0.00001 0.00003 1.04005 D45 1.02373 0.00000 0.00001 0.00001 0.00002 1.02376 D46 -3.12764 0.00000 -0.00001 0.00001 0.00000 -3.12764 D47 -1.06453 0.00000 0.00001 0.00001 0.00002 -1.06451 D48 -0.02883 0.00000 0.00003 0.00000 0.00002 -0.02881 D49 -3.13849 0.00000 -0.00001 -0.00001 -0.00001 -3.13851 D50 2.04340 0.00000 0.00004 0.00000 0.00004 2.04344 D51 -1.06627 0.00000 0.00001 -0.00001 0.00000 -1.06627 D52 -2.13110 0.00000 0.00004 0.00000 0.00004 -2.13105 D53 1.04243 0.00000 0.00001 -0.00001 0.00000 1.04243 D54 1.00703 0.00000 0.00001 0.00002 0.00003 1.00706 D55 3.10351 0.00000 0.00000 0.00002 0.00002 3.10353 D56 -1.08917 0.00000 0.00001 0.00002 0.00003 -1.08915 D57 -1.13158 0.00000 0.00003 0.00002 0.00005 -1.13153 D58 0.96490 0.00000 0.00002 0.00002 0.00005 0.96494 D59 3.05540 0.00000 0.00003 0.00002 0.00005 3.05545 D60 3.08499 0.00000 0.00001 0.00002 0.00003 3.08502 D61 -1.10171 0.00000 0.00000 0.00002 0.00002 -1.10169 D62 0.98879 0.00000 0.00001 0.00002 0.00003 0.98882 D63 2.36973 0.00000 -0.00004 -0.00001 -0.00005 2.36968 D64 -0.78747 0.00000 -0.00002 -0.00001 -0.00003 -0.78750 D65 -1.76450 0.00000 -0.00005 -0.00001 -0.00007 -1.76457 D66 1.36149 0.00000 -0.00004 -0.00001 -0.00005 1.36143 D67 0.30970 0.00000 -0.00004 -0.00001 -0.00005 0.30965 D68 -2.84749 0.00000 -0.00003 -0.00001 -0.00004 -2.84753 D69 -0.01467 0.00000 0.00001 0.00000 0.00001 -0.01465 D70 3.13764 0.00000 0.00000 0.00001 0.00001 3.13765 D71 3.10443 0.00000 0.00002 -0.00001 0.00001 3.10444 D72 -0.02645 0.00000 0.00001 0.00000 0.00001 -0.02644 D73 2.83200 0.00000 -0.00003 0.00005 0.00003 2.83202 D74 -0.30739 0.00000 -0.00001 0.00004 0.00003 -0.30736 D75 -0.32080 0.00000 -0.00002 0.00005 0.00003 -0.32077 D76 2.82300 0.00000 -0.00001 0.00004 0.00003 2.82303 D77 3.13259 0.00000 -0.00001 -0.00001 -0.00001 3.13258 D78 -0.02754 0.00000 -0.00001 0.00000 -0.00001 -0.02755 D79 -0.01119 0.00000 -0.00002 0.00000 -0.00001 -0.01120 D80 3.11186 0.00000 -0.00002 0.00000 -0.00001 3.11185 D81 -3.13622 0.00000 -0.00001 0.00001 0.00000 -3.13622 D82 -0.00114 0.00000 0.00000 0.00000 0.00000 -0.00114 D83 0.00754 0.00000 0.00000 0.00000 0.00000 0.00754 D84 -3.14058 0.00000 0.00001 -0.00001 0.00000 -3.14057 D85 0.00727 0.00000 0.00001 0.00000 0.00001 0.00727 D86 3.13919 0.00000 0.00002 0.00000 0.00002 3.13921 D87 -3.11604 0.00000 0.00001 -0.00001 0.00000 -3.11603 D88 0.01589 0.00000 0.00002 0.00000 0.00001 0.01590 D89 3.13799 0.00000 -0.00001 0.00000 -0.00001 3.13798 D90 0.00039 0.00000 0.00001 0.00000 0.00002 0.00040 D91 0.00604 0.00000 -0.00002 0.00000 -0.00002 0.00603 D92 -3.13155 0.00000 0.00001 0.00000 0.00001 -3.13155 D93 -3.14158 0.00000 -0.00001 0.00000 -0.00001 -3.14159 D94 0.00314 0.00000 0.00003 0.00000 0.00003 0.00317 D95 -0.00399 0.00000 -0.00003 0.00000 -0.00003 -0.00401 D96 3.14074 0.00000 0.00000 0.00000 0.00001 3.14075 D97 -0.00004 0.00000 0.00002 0.00000 0.00002 -0.00002 D98 -3.13509 0.00000 0.00001 0.00001 0.00002 -3.13507 D99 3.13842 0.00000 -0.00001 0.00000 -0.00001 3.13840 D100 0.00337 0.00000 -0.00002 0.00000 -0.00002 0.00335 D101 -3.10964 0.00000 -0.00002 0.00000 -0.00002 -3.10966 D102 0.02725 0.00000 -0.00005 0.00000 -0.00005 0.02720 D103 0.00174 0.00000 0.00002 0.00000 0.00002 0.00176 D104 3.13862 0.00000 -0.00001 0.00000 -0.00001 3.13861 D105 -0.02219 0.00000 0.00004 0.00000 0.00004 -0.02214 D106 3.10869 0.00000 0.00003 0.00001 0.00004 3.10872 D107 -3.13281 0.00000 0.00001 0.00000 0.00000 -3.13280 D108 -0.00193 0.00000 0.00000 0.00000 0.00000 -0.00193 D109 3.13921 0.00000 -0.00004 0.00000 -0.00005 3.13917 D110 -0.00042 0.00000 -0.00001 0.00000 -0.00002 -0.00043 D111 0.00237 0.00000 -0.00001 0.00000 -0.00002 0.00235 D112 -3.13726 0.00000 0.00002 0.00000 0.00001 -3.13725 D113 -3.14045 0.00000 0.00003 0.00000 0.00003 -3.14042 D114 0.00062 0.00000 0.00001 0.00000 0.00001 0.00062 D115 -0.00083 0.00000 0.00000 0.00000 0.00000 -0.00083 D116 3.14024 0.00000 -0.00002 0.00000 -0.00002 3.14022 D117 0.00068 0.00000 0.00001 0.00000 0.00001 0.00069 D118 3.14118 0.00000 -0.00002 0.00000 -0.00002 3.14116 D119 -3.14039 0.00000 0.00003 0.00000 0.00004 -3.14035 D120 0.00011 0.00000 0.00001 0.00000 0.00001 0.00012 D121 3.13178 0.00000 -0.00002 0.00000 -0.00002 3.13177 D122 0.00072 0.00000 -0.00001 0.00000 -0.00001 0.00071 D123 -0.00874 0.00000 0.00001 0.00001 0.00001 -0.00873 D124 -3.13980 0.00000 0.00002 0.00000 0.00002 -3.13978 Item Value Threshold Converged? Maximum Force 0.000007 0.000002 NO RMS Force 0.000002 0.000001 NO Maximum Displacement 0.000236 0.000006 NO RMS Displacement 0.000045 0.000004 NO Predicted change in Energy=-1.444420D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992899 7.927705 6.677255 2 9 0 -2.007017 10.812330 2.835657 3 9 0 2.412032 9.469446 -0.000120 4 8 0 1.072986 8.393427 4.471214 5 7 0 1.117263 11.169702 5.084412 6 7 0 2.151797 10.906553 5.914691 7 7 0 2.699635 12.550889 4.462338 8 7 0 -0.511384 7.358199 6.486237 9 7 0 3.789777 4.281846 11.978601 10 6 0 3.071523 11.759345 5.503122 11 6 0 1.464050 12.145336 4.227269 12 6 0 -0.104871 10.396143 5.145310 13 6 0 -0.064478 9.169023 4.193432 14 6 0 -1.365197 8.319453 4.372167 15 6 0 -1.373767 7.104248 3.433543 16 6 0 -1.499382 7.859321 5.800368 17 6 0 -2.209260 7.235680 8.040551 18 6 0 -0.890944 7.007116 7.765342 19 6 0 2.997839 4.744204 11.268439 20 6 0 0.109687 6.428982 8.681407 21 6 0 -0.108414 6.398406 10.064228 22 6 0 0.832802 5.843549 10.916365 23 6 0 2.017506 5.316149 10.389628 24 6 0 2.251298 5.348951 9.010546 25 6 0 1.300622 5.902639 8.167353 26 6 0 0.062463 9.652385 2.751353 27 6 0 1.187986 9.325459 1.997129 28 6 0 1.313256 9.799678 0.701559 29 6 0 0.352931 10.600259 0.105798 30 6 0 -0.775605 10.932570 0.846858 31 6 0 -0.899264 10.457741 2.141293 32 1 0 4.042609 11.816674 5.974198 33 1 0 0.794560 12.524739 3.468803 34 1 0 0.904672 7.946522 5.320415 35 1 0 -2.219795 8.957046 4.135851 36 1 0 -2.757778 7.022063 8.945767 37 1 0 -1.011604 6.825495 10.485846 38 1 0 0.658197 5.825350 11.985916 39 1 0 3.170028 4.940481 8.605448 40 1 0 1.475458 5.924343 7.098203 41 1 0 1.961300 8.705441 2.430136 42 1 0 0.485430 10.953792 -0.909435 43 1 0 -1.558937 11.555840 0.432549 44 1 0 -0.946205 11.045166 4.900712 45 1 0 -0.210256 10.061444 6.177617 46 1 0 -0.494602 6.482320 3.614679 47 1 0 -2.270383 6.502904 3.599940 48 1 0 -1.365030 7.426657 2.389970 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.904171 0.000000 3 F 8.727977 5.419683 0.000000 4 O 4.649186 4.244121 4.789957 0.000000 5 N 5.471848 3.865972 5.515411 2.843532 0.000000 6 N 5.993574 5.175428 6.092453 3.092452 1.352357 7 N 7.660589 5.274585 5.430611 4.464365 2.190560 8 N 2.553183 5.243537 7.421358 2.764461 4.375518 9 N 9.348864 12.642922 13.126276 8.980362 10.105184 10 C 7.268925 5.814102 5.997019 4.048257 2.083778 11 C 6.607211 3.970113 5.092139 3.780114 1.344179 12 C 4.096430 3.020905 5.802501 2.419220 1.447658 13 C 4.035579 2.884002 4.879471 1.404470 2.488588 14 C 2.848913 2.997871 5.891251 2.441315 3.846274 15 C 3.717706 3.808982 5.631738 2.953869 5.045643 16 C 1.733263 4.215147 7.178949 2.944316 4.279958 17 C 1.718012 6.318563 9.539310 4.985346 5.939785 18 C 2.539612 6.326695 8.790627 4.078010 5.342977 19 C 8.191616 11.531805 12.233213 7.951361 9.114043 20 C 3.986080 7.607034 9.482306 4.744757 6.035562 21 C 4.704317 8.679842 10.820122 6.054554 7.004721 22 C 6.078630 9.902080 11.610803 6.935383 7.903195 23 C 6.760628 10.171886 11.196088 6.737164 7.951090 24 C 6.292521 9.279602 9.909411 5.591313 7.112082 25 C 4.975501 7.966965 8.981368 4.462879 6.105743 26 C 5.265212 2.373885 3.622782 2.358824 2.976242 27 C 6.429393 3.622424 2.346918 2.646320 3.596880 28 C 7.599749 4.074807 1.344885 4.030579 4.596170 29 C 7.843544 3.614756 2.351564 4.944234 5.069030 30 C 6.923809 2.342254 3.608204 4.795883 4.647154 31 C 5.599941 1.354618 4.065349 3.685064 3.638024 32 H 8.069494 6.888913 6.622744 4.774541 3.125371 33 H 6.765480 3.343958 4.897394 4.260292 2.133179 34 H 4.127036 4.781717 5.735811 0.974267 3.238793 35 H 2.848854 2.275490 6.230781 3.357461 4.114799 36 H 2.453898 7.229330 10.618169 6.047894 6.865051 37 H 4.432354 8.683955 11.343158 6.555892 7.251186 38 H 6.777335 10.756419 12.649918 7.952220 8.740915 39 H 7.114991 9.724756 9.754070 5.780338 7.444107 40 H 4.914963 7.361341 7.989438 3.627593 5.630048 41 H 6.571680 4.511205 2.587084 2.247767 3.718892 42 H 8.877716 4.500891 2.596523 5.987660 6.030922 43 H 7.363149 2.555096 4.506532 5.765301 5.380611 44 H 4.130814 2.333235 6.146447 3.360554 2.075369 45 H 3.541974 3.867929 6.737306 2.709392 2.045883 46 H 4.208325 4.652231 5.517083 2.615972 5.170084 47 H 3.467269 4.384592 6.609525 3.938441 5.954730 48 H 4.613222 3.474703 4.914439 3.348155 5.237573 6 7 8 9 10 6 N 0.000000 7 N 2.261260 0.000000 8 N 4.473255 6.432017 0.000000 9 N 9.129114 11.227631 7.624302 0.000000 10 C 1.320053 1.359439 5.759672 9.917697 0.000000 11 C 2.203400 1.321514 5.649952 11.283911 2.088244 12 C 2.438240 3.602032 3.345511 9.962268 3.475030 13 C 3.300547 4.376030 2.955633 9.967379 4.273120 14 C 4.630519 5.868223 2.474328 10.036626 5.726814 15 C 5.748322 6.878729 3.182316 10.375266 6.761189 16 C 4.757078 6.436837 1.302951 8.885049 6.015955 17 C 6.083864 8.071697 2.305143 7.760272 7.401943 18 C 5.280984 7.384816 1.379650 6.862055 6.588055 19 C 8.206884 10.361287 6.482057 1.159859 9.080557 20 C 5.645668 7.873126 2.463320 5.387462 6.876535 21 C 6.530743 8.781763 3.726339 4.831205 7.723688 22 C 7.238128 9.493573 4.871040 3.508699 8.325366 23 C 7.162103 9.377608 5.079538 2.595297 8.154978 24 C 6.362481 8.529661 4.247543 3.509271 7.353091 25 C 5.553210 7.738450 2.868479 4.832026 6.673472 26 C 3.993113 4.275917 4.420628 11.308300 4.589766 27 C 4.333137 4.331943 5.187491 11.482036 4.665136 28 C 5.394911 4.861549 6.538550 12.796535 5.476021 29 C 6.088757 5.318967 7.208884 13.881560 6.153481 30 C 5.852631 5.269529 6.681957 13.747384 6.096290 31 C 4.873288 4.766612 5.351276 12.526030 5.363135 32 H 2.099294 2.151365 6.393672 9.637968 1.080836 33 H 3.231561 2.148745 6.124013 12.220199 3.147832 34 H 3.266537 5.015813 1.926261 8.129275 4.389333 35 H 5.106433 6.101072 3.316519 10.930745 6.141690 36 H 6.955617 8.969527 3.347919 7.718637 8.262833 37 H 6.896202 9.101433 4.065816 5.634867 8.114329 38 H 8.056627 10.295852 5.827864 3.491312 9.113894 39 H 6.623517 8.677842 4.887658 3.492284 7.492065 40 H 5.165321 7.235848 2.525467 5.645543 6.256113 41 H 4.125931 4.411627 4.937731 10.681045 4.472378 42 H 7.024791 6.025725 8.283592 14.884053 6.961154 43 H 6.651691 5.946827 7.440746 14.657116 6.869737 44 H 3.262665 3.968819 4.036916 10.875134 4.124935 45 H 2.522425 4.196067 2.737419 9.113476 3.756046 46 H 5.645114 6.910079 3.002214 9.651589 6.643075 47 H 6.656265 7.875464 3.486592 10.576417 7.732285 48 H 6.074652 6.861046 4.184830 11.331536 6.938796 11 12 13 14 15 11 C 0.000000 12 C 2.522695 0.000000 13 C 3.346040 1.553553 0.000000 14 C 4.760569 2.549277 1.563837 0.000000 15 C 5.839158 3.921328 2.560266 1.535516 0.000000 16 C 5.443022 2.968033 2.521212 1.506480 2.487523 17 C 7.220737 4.774871 4.810221 3.917147 4.683998 18 C 6.668228 4.355225 4.256223 3.668894 4.359706 19 C 10.329925 8.891790 8.888899 8.909380 9.277194 20 C 7.372269 5.318682 5.261186 4.931401 5.495152 21 C 8.340860 6.338586 6.491879 6.137547 6.787143 22 C 9.211678 7.410156 7.553921 7.334018 7.902590 23 C 9.215139 7.603531 7.587631 7.528104 7.942615 24 C 8.348075 6.779803 6.569654 6.589194 6.879326 25 C 7.383918 5.594617 5.322106 5.229820 5.568229 26 C 3.218319 2.512410 1.526219 2.538102 3.003521 27 C 3.605751 3.567757 2.533157 3.629270 3.682342 28 C 4.237391 4.702529 3.806449 4.778968 4.684994 29 C 4.539644 5.064379 4.351025 5.133805 5.126156 30 C 4.232497 4.383415 3.849072 4.427619 4.658840 31 C 3.575545 3.107889 2.562994 3.125088 3.625049 32 H 3.131892 4.461677 5.200899 6.636372 7.615708 33 H 1.080478 2.854921 3.538907 4.813008 5.838202 34 H 4.374690 2.655274 1.924540 2.488083 3.075873 35 H 4.872808 2.750074 2.166481 1.092112 2.154498 36 H 8.144691 5.732870 5.869241 4.953818 5.683912 37 H 8.579007 6.487913 6.781124 6.303491 7.067095 38 H 10.039334 8.262463 8.510300 8.263403 8.882991 39 H 8.601672 7.243049 6.914368 7.064445 7.216409 40 H 6.851507 5.129154 4.619204 4.608377 4.789571 41 H 3.912777 3.807848 2.725417 3.871183 3.833186 42 H 5.363133 6.108958 5.433880 6.185458 6.094018 43 H 4.887315 5.066490 4.698356 5.102189 5.371865 44 H 2.733721 1.090368 2.190342 2.807922 4.226846 45 H 3.309042 1.090315 2.180518 2.761897 4.198656 46 H 6.023398 4.220512 2.781786 2.169511 1.092033 47 H 6.795335 4.715392 3.510904 2.171531 1.092348 48 H 5.800456 4.242374 2.824845 2.173980 1.092277 16 17 18 19 20 16 C 0.000000 17 C 2.431311 0.000000 18 C 2.226561 1.365993 0.000000 19 C 7.734905 6.613667 5.702200 0.000000 20 C 3.596577 2.537513 1.474679 4.227603 0.000000 21 C 4.716945 3.034774 2.503549 3.719585 1.400249 22 C 5.972926 4.411629 3.775465 2.453549 2.420881 23 C 6.316449 5.202721 4.266770 1.435438 2.792165 24 C 5.538484 4.939353 3.764801 2.453797 2.421012 25 C 4.155869 3.756640 2.486855 3.720114 1.399862 26 C 3.866642 6.243140 5.748610 10.259016 6.749673 27 C 4.882226 7.240953 6.555071 10.498603 7.364230 28 C 6.137895 8.534811 7.909104 11.834466 8.745750 29 C 6.585737 8.991414 8.551405 12.879964 9.539382 30 C 5.874178 8.214108 7.955371 12.694255 9.079990 31 C 4.527776 6.848285 6.598243 11.451494 7.747385 32 H 6.812086 8.021296 7.118988 8.896087 7.198894 33 H 5.697761 7.609070 7.193423 11.235011 8.049754 34 H 2.453046 4.195355 3.175593 7.072140 3.772426 35 H 2.120050 4.267305 4.329120 9.790074 5.699095 36 H 3.489714 1.079778 2.208777 6.611397 2.940066 37 H 4.822907 2.753561 2.729227 4.584741 2.161137 38 H 6.859533 5.077129 4.648618 2.675364 3.403676 39 H 6.179926 5.875694 4.633384 2.675760 3.403981 40 H 3.778649 4.023029 2.686509 4.593608 2.150936 41 H 4.904151 7.143565 6.283632 9.740709 6.905732 42 H 7.650926 10.059222 9.629248 13.898625 10.611284 43 H 6.517766 8.773164 8.654881 13.585989 9.854575 44 H 3.356336 5.095692 4.951263 9.788031 6.059515 45 H 2.579440 3.930838 3.509007 8.030030 4.423360 46 H 2.771813 4.805824 4.202440 8.590589 5.102915 47 H 2.697442 4.501079 4.416747 9.468530 5.611730 48 H 3.440358 5.716490 5.412523 10.249750 6.538527 21 22 23 24 25 21 C 0.000000 22 C 1.385601 0.000000 23 C 2.407634 1.399688 0.000000 24 C 2.789237 2.426707 1.399143 0.000000 25 C 2.414395 2.789160 2.407571 1.386120 0.000000 26 C 8.005980 9.042570 8.998242 7.904937 6.702737 27 C 8.679078 9.581369 9.337918 8.132114 7.056916 28 C 10.062274 10.964673 10.698443 9.472495 8.421707 29 C 10.818445 11.820530 11.681173 10.510689 9.378403 30 C 10.293867 11.396494 11.419725 10.343343 9.121435 31 C 8.937368 10.064428 10.147835 9.122084 7.867774 32 H 7.957196 8.390834 8.115042 7.366115 6.877808 33 H 9.046930 10.005295 10.067630 9.182861 8.135397 34 H 5.091833 5.978488 5.818434 4.709335 3.526938 35 H 6.793396 8.061488 8.385737 7.534698 6.162447 36 H 2.942624 4.261973 5.272401 5.281510 4.281314 37 H 1.084398 2.133400 3.385689 3.873399 3.401979 38 H 2.146851 1.083862 2.157578 3.408482 3.872997 39 H 3.873211 3.408591 2.157019 1.083981 2.147638 40 H 3.395687 3.872712 3.390751 2.142442 1.083568 41 H 8.239266 9.026629 8.651241 7.392694 6.419335 42 H 11.896448 12.887389 12.720027 11.529898 10.419538 43 H 11.021451 12.176251 12.282838 11.252795 9.998148 44 H 6.996869 8.149219 8.469558 7.717618 6.493440 45 H 5.341720 6.429179 6.724714 6.024311 4.851543 46 H 6.461646 7.448802 7.319192 6.159535 4.928053 47 H 6.817041 7.974621 8.117526 7.145059 5.828693 48 H 7.844146 8.946290 8.938138 7.824750 6.542667 26 27 28 29 30 26 C 0.000000 27 C 1.393749 0.000000 28 C 2.405792 1.385307 0.000000 29 C 2.825209 2.428902 1.384950 0.000000 30 C 2.443018 2.785968 2.380735 1.390394 0.000000 31 C 1.394881 2.378962 2.720501 2.394065 1.384311 32 H 5.559895 5.492914 6.270436 7.037862 7.091293 33 H 3.049773 3.543445 3.918245 3.899803 3.446015 34 H 3.196774 3.609151 4.993492 5.876987 5.634939 35 H 2.758447 4.040152 4.998683 5.055729 4.099494 36 H 7.296788 8.316145 9.604969 10.031204 9.209419 37 H 8.304655 9.118461 10.487278 11.129070 10.480164 38 H 10.013902 10.597514 11.981698 12.807425 12.337670 39 H 8.132000 8.174742 9.462075 10.593072 10.567349 40 H 5.898301 6.137686 7.480747 8.486342 8.320393 41 H 2.146035 1.081634 2.145994 3.402901 3.867496 42 H 3.908188 3.404874 2.147691 1.083161 2.162227 43 H 3.410123 3.868862 3.377271 2.162207 1.083386 44 H 2.752634 3.992863 4.928416 4.987675 4.059004 45 H 3.461356 4.469143 5.690063 6.121641 5.430974 46 H 3.332411 3.678452 4.770689 5.476128 5.248287 47 H 4.010175 4.743010 5.666727 5.989920 5.425474 48 H 2.668744 3.205879 3.956661 4.270900 3.875570 31 32 33 34 35 31 C 0.000000 32 H 6.399998 0.000000 33 H 2.983924 4.162713 0.000000 34 H 4.434775 5.025152 4.939703 0.000000 35 H 2.823853 7.125637 4.718020 3.490938 0.000000 36 H 7.845943 8.835372 8.537897 5.235584 5.212378 37 H 9.101505 8.414981 9.218595 5.622320 6.806296 38 H 10.990966 9.137339 10.837048 6.999215 8.928263 39 H 9.422558 7.413967 9.463030 4.995954 8.072192 40 H 7.124743 6.524815 7.563160 2.752368 5.623852 41 H 3.367019 5.154803 4.126397 3.169564 4.522646 42 H 3.386796 7.796312 4.661803 6.930402 6.063014 43 H 2.135602 7.883858 3.961887 6.556507 4.572189 44 H 2.821642 5.160995 2.696249 3.633661 2.562672 45 H 4.113842 4.605331 3.796728 2.539834 3.070302 46 H 4.258942 7.389786 6.180133 2.647903 3.061402 47 H 4.432647 8.586450 6.758222 3.889093 2.512484 48 H 3.076727 7.833358 5.640757 3.742902 2.474028 36 37 38 39 40 36 H 0.000000 37 H 2.336580 0.000000 38 H 4.726892 2.457384 0.000000 39 H 6.291874 4.957339 4.303469 0.000000 40 H 4.747501 4.298101 4.956556 2.472112 0.000000 41 H 8.219301 8.790155 10.065085 7.332832 5.455401 42 H 11.095129 12.212140 13.878791 11.571515 9.507775 43 H 9.719426 11.124051 13.085659 11.529196 9.238629 44 H 5.985785 7.000259 8.945429 8.242307 6.075874 45 H 4.836359 5.447418 7.241204 6.598859 4.561218 46 H 5.816682 6.899130 8.475739 6.380796 4.040719 47 H 5.393046 7.007445 8.908437 7.556080 5.157897 48 H 6.714307 8.125854 9.936790 8.085789 5.700244 41 42 43 44 45 41 H 0.000000 42 H 4.287891 0.000000 43 H 4.950474 2.518495 0.000000 44 H 4.475673 5.984625 4.538800 0.000000 45 H 4.538504 7.176808 6.087526 1.771953 0.000000 46 H 3.518076 6.436002 6.082710 4.762078 4.411307 47 H 4.911900 6.909369 6.005888 4.906893 4.853015 48 H 3.563898 5.172132 4.573757 4.424121 4.756246 46 47 48 46 H 0.000000 47 H 1.775962 0.000000 48 H 1.774635 1.771162 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2319126 0.0729729 0.0655467 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.4757126120 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4332564059 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-13308.chk" B after Tr= -0.000063 0.000018 -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= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 8.44D-15 for 3670. Iteration 1 A*A^-1 deviation from orthogonality is 2.31D-15 for 3670 3559. Iteration 1 A^-1*A deviation from unit magnitude is 8.66D-15 for 3670. Iteration 1 A^-1*A deviation from orthogonality is 2.01D-15 for 3671 3510. Error on total polarization charges = 0.01037 SCF Done: E(RwB97XD) = -1794.99735037 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 0.000000059 0.000002147 0.000001130 2 9 0.000000214 0.000002302 0.000001286 3 9 -0.000002112 -0.000000533 -0.000000349 4 8 -0.000000416 0.000000158 -0.000001891 5 7 0.000001686 0.000000754 -0.000000056 6 7 0.000000747 -0.000001459 -0.000000761 7 7 0.000001597 -0.000002114 -0.000002095 8 7 0.000000169 -0.000000138 0.000001039 9 7 -0.000000490 -0.000003344 -0.000002402 10 6 0.000002344 -0.000000899 -0.000000116 11 6 0.000002250 -0.000000549 0.000001630 12 6 0.000000914 0.000000133 0.000000447 13 6 -0.000000343 0.000000462 -0.000000259 14 6 0.000000112 0.000001248 0.000000513 15 6 -0.000001484 0.000001112 0.000000821 16 6 -0.000000933 0.000000720 0.000001474 17 6 0.000000276 0.000000747 0.000000423 18 6 0.000000633 0.000000922 -0.000000781 19 6 0.000000518 -0.000001965 -0.000000927 20 6 0.000000077 -0.000000782 -0.000000887 21 6 0.000000605 0.000000055 0.000000038 22 6 -0.000000173 -0.000001019 -0.000000915 23 6 0.000000742 -0.000002318 -0.000001432 24 6 -0.000000723 -0.000001664 -0.000000845 25 6 -0.000001649 -0.000000986 -0.000000761 26 6 -0.000000239 -0.000000340 0.000000724 27 6 -0.000001265 -0.000000192 0.000000713 28 6 -0.000000936 0.000000602 -0.000001227 29 6 -0.000000138 0.000000568 0.000000567 30 6 -0.000000445 0.000001305 0.000001184 31 6 -0.000000480 0.000001402 0.000000047 32 1 0.000002761 -0.000002251 -0.000000870 33 1 0.000002313 -0.000000250 0.000001027 34 1 -0.000000064 -0.000000942 0.000000846 35 1 -0.000000154 0.000001867 0.000001154 36 1 0.000000250 0.000001521 0.000001222 37 1 0.000000715 0.000000300 0.000000197 38 1 0.000000872 -0.000001070 -0.000000449 39 1 -0.000001017 -0.000002103 -0.000001654 40 1 -0.000000960 -0.000000745 -0.000000934 41 1 -0.000000908 -0.000000745 -0.000000389 42 1 -0.000001052 0.000000773 0.000000365 43 1 -0.000000041 0.000001844 0.000001134 44 1 0.000001159 0.000001179 0.000000668 45 1 0.000001458 0.000000125 0.000000152 46 1 -0.000002293 0.000001022 -0.000000108 47 1 -0.000002220 0.000001624 0.000000834 48 1 -0.000001933 0.000001517 0.000000473 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003344 RMS 0.000001180 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000001559 RMS 0.000000355 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 42 45 44 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 DE= -1.35D-09 DEPred=-1.44D-09 R= 9.33D-01 Trust test= 9.33D-01 RLast= 3.17D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 -1 0 0 -1 -1 ITU= 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 0 ITU= -1 -1 0 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 -1 -1 0 -1 ITU= -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 -1 0 0 -1 -1 -1 -1 0 ITU= 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 1 -1 0 0 0 0 Eigenvalues --- 0.00198 0.00326 0.00449 0.00548 0.00723 Eigenvalues --- 0.00870 0.01005 0.01243 0.01552 0.01608 Eigenvalues --- 0.01681 0.01712 0.01919 0.01951 0.02026 Eigenvalues --- 0.02039 0.02127 0.02148 0.02164 0.02210 Eigenvalues --- 0.02228 0.02240 0.02269 0.02331 0.02358 Eigenvalues --- 0.02447 0.02514 0.02673 0.02715 0.02801 Eigenvalues --- 0.03075 0.03568 0.04026 0.04397 0.04710 Eigenvalues --- 0.04817 0.05249 0.05394 0.05527 0.05648 Eigenvalues --- 0.05771 0.06138 0.06419 0.07072 0.07477 Eigenvalues --- 0.08280 0.08704 0.08854 0.09213 0.11637 Eigenvalues --- 0.12245 0.13806 0.13975 0.14417 0.14664 Eigenvalues --- 0.14728 0.15162 0.15372 0.15600 0.15717 Eigenvalues --- 0.15825 0.15916 0.16076 0.16182 0.16338 Eigenvalues --- 0.17419 0.18805 0.19459 0.20545 0.20835 Eigenvalues --- 0.21178 0.21882 0.22228 0.22306 0.22882 Eigenvalues --- 0.22996 0.23194 0.23460 0.24103 0.24452 Eigenvalues --- 0.24697 0.25066 0.26531 0.27107 0.28097 Eigenvalues --- 0.29277 0.29937 0.30405 0.30835 0.30961 Eigenvalues --- 0.31987 0.32512 0.33371 0.33947 0.34227 Eigenvalues --- 0.34445 0.34625 0.34838 0.34928 0.35382 Eigenvalues --- 0.35472 0.35530 0.35615 0.35641 0.35716 Eigenvalues --- 0.36077 0.36185 0.36325 0.37063 0.37436 Eigenvalues --- 0.37961 0.38168 0.39869 0.40466 0.40924 Eigenvalues --- 0.42508 0.42727 0.43286 0.44255 0.44732 Eigenvalues --- 0.45419 0.45838 0.46685 0.47344 0.47619 Eigenvalues --- 0.48481 0.48838 0.49529 0.50177 0.50762 Eigenvalues --- 0.51845 0.53106 0.53699 0.55257 0.58764 Eigenvalues --- 0.60759 0.64406 1.27443 En-DIIS/RFO-DIIS IScMMF= 0 using points: 142 141 140 139 138 RFO step: Lambda=-6.86650483D-11. DidBck=T Rises=F RFO-DIIS coefs: 0.09369 0.01309 0.48377 0.37746 0.03199 Iteration 1 RMS(Cart)= 0.00003331 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27539 0.00000 0.00000 0.00000 0.00000 3.27539 R2 3.24657 0.00000 0.00000 0.00000 0.00000 3.24657 R3 2.55986 0.00000 0.00000 0.00000 0.00000 2.55986 R4 2.54146 0.00000 0.00000 0.00000 0.00000 2.54146 R5 2.65406 0.00000 0.00000 0.00000 0.00000 2.65406 R6 1.84110 0.00000 0.00000 0.00000 0.00000 1.84110 R7 2.55558 0.00000 0.00000 0.00000 0.00000 2.55558 R8 2.54013 0.00000 0.00000 0.00000 0.00000 2.54013 R9 2.73568 0.00000 0.00000 0.00000 0.00000 2.73568 R10 2.49454 0.00000 0.00000 0.00000 0.00000 2.49454 R11 2.56897 0.00000 0.00000 0.00000 0.00000 2.56897 R12 2.49730 0.00000 0.00000 0.00000 0.00000 2.49730 R13 2.46222 0.00000 0.00000 0.00000 0.00000 2.46222 R14 2.60716 0.00000 0.00000 0.00000 0.00000 2.60716 R15 2.19182 0.00000 0.00000 0.00000 0.00000 2.19181 R16 2.04248 0.00000 0.00000 0.00000 0.00000 2.04249 R17 2.04181 0.00000 0.00000 0.00000 0.00000 2.04181 R18 2.93579 0.00000 0.00000 0.00000 0.00000 2.93579 R19 2.06050 0.00000 0.00000 0.00000 0.00000 2.06050 R20 2.06040 0.00000 0.00000 0.00000 0.00000 2.06040 R21 2.95522 0.00000 0.00000 0.00000 0.00000 2.95522 R22 2.88414 0.00000 0.00000 0.00000 0.00000 2.88413 R23 2.90171 0.00000 0.00000 0.00000 0.00000 2.90171 R24 2.84683 0.00000 0.00000 0.00000 0.00000 2.84683 R25 2.06379 0.00000 0.00000 0.00000 0.00000 2.06379 R26 2.06364 0.00000 0.00000 0.00000 0.00000 2.06364 R27 2.06424 0.00000 0.00000 0.00000 0.00000 2.06424 R28 2.06410 0.00000 0.00000 0.00000 0.00000 2.06410 R29 2.58135 0.00000 0.00000 0.00000 0.00000 2.58135 R30 2.04049 0.00000 0.00000 0.00000 0.00000 2.04049 R31 2.78674 0.00000 0.00000 0.00000 0.00000 2.78674 R32 2.71258 0.00000 0.00000 0.00000 0.00000 2.71258 R33 2.64609 0.00000 0.00000 0.00000 0.00000 2.64609 R34 2.64536 0.00000 0.00000 0.00000 0.00000 2.64535 R35 2.61841 0.00000 0.00000 0.00000 0.00000 2.61841 R36 2.04921 0.00000 0.00000 0.00000 0.00000 2.04922 R37 2.64503 0.00000 0.00000 0.00000 0.00000 2.64503 R38 2.04820 0.00000 0.00000 0.00000 0.00000 2.04820 R39 2.64400 0.00000 0.00000 0.00000 0.00000 2.64400 R40 2.61939 0.00000 0.00000 0.00000 0.00000 2.61939 R41 2.04843 0.00000 0.00000 0.00000 0.00000 2.04843 R42 2.04765 0.00000 0.00000 0.00000 0.00000 2.04765 R43 2.63380 0.00000 0.00000 0.00000 0.00000 2.63380 R44 2.63594 0.00000 0.00000 0.00000 0.00000 2.63595 R45 2.61785 0.00000 0.00000 0.00000 0.00000 2.61785 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61718 0.00000 0.00000 0.00000 0.00000 2.61717 R48 2.62746 0.00000 0.00000 0.00000 0.00000 2.62746 R49 2.04688 0.00000 0.00000 0.00000 0.00000 2.04688 R50 2.61597 0.00000 0.00000 0.00000 0.00000 2.61597 R51 2.04730 0.00000 0.00000 0.00000 0.00000 2.04730 A1 1.56333 0.00000 0.00000 0.00000 0.00000 1.56332 A2 1.86063 0.00000 0.00000 0.00000 0.00000 1.86063 A3 1.91280 0.00000 0.00000 0.00000 0.00000 1.91280 A4 2.11298 0.00000 0.00000 0.00000 0.00000 2.11298 A5 2.25553 0.00000 0.00000 0.00000 0.00000 2.25553 A6 1.78837 0.00000 0.00000 0.00000 0.00000 1.78838 A7 1.78572 0.00000 0.00000 0.00000 0.00000 1.78572 A8 1.95767 0.00000 0.00000 0.00000 0.00000 1.95767 A9 2.00894 0.00000 0.00000 0.00000 0.00000 2.00893 A10 2.12277 0.00000 0.00000 0.00000 0.00000 2.12277 A11 2.15146 0.00000 0.00000 0.00000 0.00000 2.15146 A12 1.92893 0.00000 0.00000 0.00000 0.00000 1.92894 A13 2.14437 0.00000 0.00000 0.00000 0.00000 2.14437 A14 2.20985 0.00000 0.00000 0.00000 0.00000 2.20985 A15 1.95449 0.00000 0.00000 0.00000 0.00000 1.95449 A16 1.90065 0.00000 0.00000 0.00000 0.00000 1.90065 A17 1.86028 0.00000 0.00000 0.00000 0.00000 1.86028 A18 1.93133 0.00000 0.00000 0.00000 0.00000 1.93133 A19 1.91788 0.00000 0.00000 0.00000 0.00000 1.91787 A20 1.89709 0.00000 0.00000 0.00000 0.00000 1.89709 A21 1.91354 0.00000 0.00000 0.00000 0.00000 1.91354 A22 1.92945 0.00000 0.00000 0.00000 0.00000 1.92945 A23 1.86964 0.00000 0.00000 0.00000 0.00000 1.86964 A24 1.91501 0.00000 0.00000 0.00000 0.00000 1.91501 A25 1.90809 0.00000 0.00000 0.00000 0.00000 1.90809 A26 1.92754 0.00000 0.00000 0.00000 0.00000 1.92754 A27 1.94412 0.00000 0.00000 0.00000 0.00000 1.94412 A28 1.92663 0.00000 0.00000 0.00000 0.00000 1.92663 A29 1.88490 0.00000 0.00000 0.00000 0.00000 1.88490 A30 1.91484 0.00000 0.00000 0.00000 0.00000 1.91484 A31 1.90222 0.00000 0.00000 0.00000 0.00000 1.90223 A32 1.88995 0.00000 0.00000 0.00000 0.00000 1.88994 A33 1.92285 0.00000 0.00000 0.00000 0.00000 1.92285 A34 1.92531 0.00000 0.00000 0.00000 0.00000 1.92531 A35 1.92877 0.00000 0.00000 0.00000 0.00000 1.92877 A36 1.89867 0.00000 0.00000 0.00000 0.00000 1.89867 A37 1.89667 0.00000 0.00000 0.00000 0.00000 1.89667 A38 1.89083 0.00000 0.00000 0.00000 0.00000 1.89083 A39 1.98477 0.00000 0.00000 0.00000 0.00000 1.98477 A40 2.14639 0.00000 0.00000 0.00000 0.00000 2.14638 A41 2.15193 0.00000 0.00000 0.00000 0.00000 2.15193 A42 1.92595 0.00000 0.00000 0.00000 0.00000 1.92595 A43 2.10973 0.00000 0.00000 0.00000 0.00000 2.10973 A44 2.24729 0.00000 0.00000 0.00000 0.00000 2.24729 A45 1.99294 0.00000 0.00000 0.00000 0.00000 1.99295 A46 2.08175 0.00000 0.00000 0.00000 0.00000 2.08175 A47 2.20844 0.00000 0.00000 0.00000 0.00000 2.20844 A48 2.11336 0.00000 0.00000 0.00000 0.00000 2.11336 A49 2.09043 0.00000 0.00000 0.00000 0.00000 2.09043 A50 2.07939 0.00000 0.00000 0.00000 0.00000 2.07939 A51 2.10631 0.00000 0.00000 0.00000 0.00000 2.10631 A52 2.10029 0.00000 0.00000 0.00000 0.00000 2.10029 A53 2.07644 0.00000 0.00000 0.00000 0.00000 2.07645 A54 2.08794 0.00000 0.00000 0.00000 0.00000 2.08794 A55 2.09922 0.00000 0.00000 0.00000 0.00000 2.09921 A56 2.09599 0.00000 0.00000 0.00000 0.00000 2.09599 A57 2.09185 0.00000 0.00000 0.00000 0.00000 2.09185 A58 2.09286 0.00000 0.00000 0.00000 0.00000 2.09286 A59 2.09847 0.00000 0.00000 0.00000 0.00000 2.09847 A60 2.08788 0.00000 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0.00000 0.00001 0.00000 0.00001 -3.11603 D88 0.01590 0.00000 0.00000 0.00000 0.00000 0.01590 D89 3.13798 0.00000 0.00000 0.00000 0.00000 3.13798 D90 0.00040 0.00000 0.00000 0.00000 0.00000 0.00040 D91 0.00603 0.00000 0.00000 0.00000 0.00000 0.00603 D92 -3.13155 0.00000 0.00000 0.00000 0.00000 -3.13155 D93 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D94 0.00317 0.00000 0.00000 0.00000 0.00000 0.00317 D95 -0.00401 0.00000 0.00000 0.00000 0.00000 -0.00402 D96 3.14075 0.00000 0.00000 0.00000 0.00000 3.14074 D97 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00001 D98 -3.13507 0.00000 0.00000 0.00000 0.00000 -3.13507 D99 3.13840 0.00000 0.00001 0.00000 0.00001 3.13841 D100 0.00335 0.00000 0.00000 0.00000 0.00000 0.00335 D101 -3.10966 0.00000 0.00000 0.00000 0.00000 -3.10965 D102 0.02720 0.00000 0.00000 0.00000 0.00000 0.02720 D103 0.00176 0.00000 0.00000 0.00000 0.00000 0.00176 D104 3.13861 0.00000 0.00000 0.00000 0.00000 3.13861 D105 -0.02214 0.00000 0.00000 0.00000 0.00000 -0.02215 D106 3.10872 0.00000 -0.00001 0.00000 0.00000 3.10872 D107 -3.13280 0.00000 0.00000 0.00000 0.00000 -3.13280 D108 -0.00193 0.00000 0.00000 0.00000 0.00000 -0.00194 D109 3.13917 0.00000 0.00000 0.00000 0.00000 3.13917 D110 -0.00043 0.00000 0.00000 0.00000 0.00000 -0.00043 D111 0.00235 0.00000 0.00000 0.00000 0.00000 0.00235 D112 -3.13725 0.00000 0.00000 0.00000 0.00000 -3.13725 D113 -3.14042 0.00000 0.00000 0.00000 0.00000 -3.14043 D114 0.00062 0.00000 0.00000 0.00000 0.00000 0.00062 D115 -0.00083 0.00000 0.00000 0.00000 0.00000 -0.00083 D116 3.14022 0.00000 0.00000 0.00000 0.00000 3.14022 D117 0.00069 0.00000 0.00000 0.00000 0.00000 0.00069 D118 3.14116 0.00000 0.00000 0.00000 0.00000 3.14116 D119 -3.14035 0.00000 0.00000 0.00000 0.00000 -3.14036 D120 0.00012 0.00000 0.00000 0.00000 0.00000 0.00012 D121 3.13177 0.00000 0.00000 0.00000 0.00000 3.13176 D122 0.00071 0.00000 0.00000 0.00000 0.00000 0.00071 D123 -0.00873 0.00000 0.00000 0.00000 0.00000 -0.00873 D124 -3.13978 0.00000 0.00000 0.00000 0.00000 -3.13978 Item Value Threshold Converged? Maximum Force 0.000002 0.000002 NO RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000164 0.000006 NO RMS Displacement 0.000033 0.000004 NO Predicted change in Energy=-1.243198D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992911 7.927667 6.677239 2 9 0 -2.007022 10.812350 2.835656 3 9 0 2.412017 9.469435 -0.000121 4 8 0 1.072979 8.393431 4.471206 5 7 0 1.117263 11.169690 5.084439 6 7 0 2.151771 10.906535 5.914748 7 7 0 2.699681 12.550827 4.462372 8 7 0 -0.511386 7.358193 6.486228 9 7 0 3.789809 4.281913 11.978596 10 6 0 3.071527 11.759300 5.503185 11 6 0 1.464092 12.145299 4.227286 12 6 0 -0.104882 10.396144 5.145311 13 6 0 -0.064487 9.169026 4.193429 14 6 0 -1.365205 8.319453 4.372163 15 6 0 -1.373779 7.104254 3.433532 16 6 0 -1.499388 7.859310 5.800359 17 6 0 -2.209269 7.235637 8.040530 18 6 0 -0.890949 7.007097 7.765326 19 6 0 2.997864 4.744264 11.268437 20 6 0 0.109686 6.428977 8.681393 21 6 0 -0.108404 6.398434 10.064216 22 6 0 0.832820 5.843596 10.916357 23 6 0 2.017521 5.316187 10.389622 24 6 0 2.251301 5.348960 9.010538 25 6 0 1.300616 5.902624 8.167340 26 6 0 0.062451 9.652388 2.751352 27 6 0 1.187971 9.325456 1.997128 28 6 0 1.313245 9.799677 0.701559 29 6 0 0.352929 10.600268 0.105800 30 6 0 -0.775607 10.932585 0.846860 31 6 0 -0.899271 10.457753 2.141293 32 1 0 4.042602 11.816621 5.974284 33 1 0 0.794630 12.524700 3.468798 34 1 0 0.904676 7.946528 5.320412 35 1 0 -2.219803 8.957050 4.135854 36 1 0 -2.757788 7.022007 8.945744 37 1 0 -1.011590 6.825535 10.485830 38 1 0 0.658224 5.825422 11.985910 39 1 0 3.170030 4.940487 8.605441 40 1 0 1.475444 5.924310 7.098188 41 1 0 1.961281 8.705431 2.430134 42 1 0 0.485430 10.953802 -0.909432 43 1 0 -1.558933 11.555861 0.432550 44 1 0 -0.946205 11.045178 4.900702 45 1 0 -0.210286 10.061442 6.177615 46 1 0 -0.494604 6.482336 3.614649 47 1 0 -2.270386 6.502898 3.599942 48 1 0 -1.365064 7.426668 2.389960 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.904195 0.000000 3 F 8.727968 5.419683 0.000000 4 O 4.649191 4.244125 4.789945 0.000000 5 N 5.471859 3.865989 5.515434 2.843524 0.000000 6 N 5.993563 5.175445 6.092509 3.092458 1.352357 7 N 7.660603 5.274614 5.430614 4.464322 2.190560 8 N 2.553184 5.243548 7.421344 2.764461 4.375502 9 N 9.348861 12.642911 13.126247 8.980348 10.105116 10 C 7.268921 5.814128 5.997067 4.048240 2.083779 11 C 6.607235 3.970141 5.092130 3.780076 1.344178 12 C 4.096448 3.020906 5.802503 2.419222 1.447659 13 C 4.035584 2.884008 4.879466 1.404470 2.488592 14 C 2.848911 2.997885 5.891242 2.441316 3.846275 15 C 3.717692 3.808993 5.631723 2.953874 5.045647 16 C 1.733263 4.215163 7.178939 2.944318 4.279956 17 C 1.718012 6.318583 9.539298 4.985351 5.939786 18 C 2.539612 6.326707 8.790612 4.078010 5.342963 19 C 8.191614 11.531797 12.233187 7.951349 9.113977 20 C 3.986078 7.607040 9.482289 4.744754 6.035532 21 C 4.704312 8.679832 10.820095 6.054539 7.004664 22 C 6.078626 9.902068 11.610774 6.935367 7.903129 23 C 6.760625 10.171881 11.196065 6.737154 7.951033 24 C 6.292518 9.279608 9.909396 5.591313 7.112045 25 C 4.975497 7.966977 8.981357 4.462886 6.105725 26 C 5.265214 2.373887 3.622780 2.358821 2.976261 27 C 6.429387 3.622425 2.346917 2.646310 3.596900 28 C 7.599747 4.074808 1.344884 4.030570 4.596193 29 C 7.843548 3.614757 2.351563 4.944226 5.069053 30 C 6.923820 2.342254 3.608203 4.795879 4.647177 31 C 5.599952 1.354619 4.065348 3.685064 3.638046 32 H 8.069482 6.888940 6.622810 4.774530 3.125373 33 H 6.765520 3.343989 4.897345 4.260245 2.133177 34 H 4.127046 4.781729 5.735799 0.974269 3.238772 35 H 2.848853 2.275506 6.230777 3.357461 4.114802 36 H 2.453899 7.229351 10.618158 6.047898 6.865054 37 H 4.432346 8.683935 11.343124 6.555870 7.251118 38 H 6.777331 10.756399 12.649884 7.952199 8.740836 39 H 7.114987 9.724765 9.754058 5.780341 7.444076 40 H 4.914960 7.361364 7.989435 3.627613 5.630052 41 H 6.571668 4.511206 2.587084 2.247753 3.718907 42 H 8.877720 4.500890 2.596523 5.987652 6.030946 43 H 7.363166 2.555095 4.506531 5.765298 5.380634 44 H 4.130855 2.333228 6.146436 3.360555 2.075370 45 H 3.541980 3.867921 6.737311 2.709402 2.045882 46 H 4.208322 4.652232 5.517043 2.615969 5.170076 47 H 3.467242 4.384618 6.609515 3.938440 5.954733 48 H 4.613203 3.474709 4.914440 3.348175 5.237593 6 7 8 9 10 6 N 0.000000 7 N 2.261260 0.000000 8 N 4.473224 6.431982 0.000000 9 N 9.129022 11.227508 7.624296 0.000000 10 C 1.320054 1.359439 5.759634 9.917570 0.000000 11 C 2.203398 1.321513 5.649930 11.283820 2.088243 12 C 2.438240 3.602032 3.345511 9.962239 3.475031 13 C 3.300557 4.376018 2.955632 9.967361 4.273121 14 C 4.630516 5.868215 2.474328 10.036619 5.726809 15 C 5.748329 6.878717 3.182320 10.375277 6.761188 16 C 4.757061 6.436825 1.302951 8.885043 6.015937 17 C 6.083841 8.071694 2.305143 7.760270 7.401922 18 C 5.280947 7.384786 1.379648 6.862053 6.588014 19 C 8.206793 10.361171 6.482051 1.159858 9.080434 20 C 5.645615 7.873072 2.463316 5.387461 6.876471 21 C 6.530655 8.781682 3.726330 4.831208 7.723590 22 C 7.238030 9.493473 4.871031 3.508702 8.325250 23 C 7.162019 9.377508 5.079533 2.595296 8.154870 24 C 6.362426 8.529581 4.247541 3.509268 7.353010 25 C 5.553176 7.738396 2.868479 4.832024 6.673417 26 C 3.993146 4.275922 4.420624 11.308281 4.589793 27 C 4.333183 4.331941 5.187481 11.482012 4.665171 28 C 5.394961 4.861558 6.538541 12.796509 5.476066 29 C 6.088802 5.318988 7.208880 13.881536 6.153527 30 C 5.852667 5.269559 6.681958 13.747364 6.096332 31 C 4.873318 4.766636 5.351279 12.526014 5.363169 32 H 2.099296 2.151366 6.393628 9.637815 1.080837 33 H 3.231557 2.148742 6.123999 12.220119 3.147829 34 H 3.266515 5.015759 1.926265 8.129257 4.389291 35 H 5.106429 6.101079 3.316517 10.930734 6.141691 36 H 6.955592 8.969528 3.347919 7.718635 8.262812 37 H 6.896100 9.101348 4.065802 5.634873 8.114224 38 H 8.056513 10.295739 5.827854 3.491318 9.113762 39 H 6.623474 8.677760 4.887657 3.492280 7.491990 40 H 5.165318 7.235814 2.525472 5.645541 6.256087 41 H 4.125976 4.411608 4.937715 10.681018 4.472404 42 H 7.024838 6.025750 8.283588 14.884028 6.961205 43 H 6.651725 5.946865 7.440751 14.657098 6.869780 44 H 3.262662 3.968827 4.036931 10.875117 4.124939 45 H 2.522418 4.196070 2.737418 9.113457 3.756045 46 H 5.645113 6.910041 3.002228 9.651615 6.643057 47 H 6.656262 7.875455 3.486582 10.576416 7.732279 48 H 6.074680 6.861053 4.184838 11.331555 6.938819 11 12 13 14 15 11 C 0.000000 12 C 2.522695 0.000000 13 C 3.346028 1.553554 0.000000 14 C 4.760567 2.549277 1.563836 0.000000 15 C 5.839151 3.921330 2.560268 1.535517 0.000000 16 C 5.443021 2.968040 2.521214 1.506480 2.487521 17 C 7.220747 4.774887 4.810225 3.917145 4.683988 18 C 6.668213 4.355229 4.256222 3.668890 4.359703 19 C 10.329839 8.891763 8.888883 8.909374 9.277206 20 C 7.372233 5.318677 5.261181 4.931396 5.495154 21 C 8.340800 6.338558 6.491860 6.137535 6.787145 22 C 9.211603 7.410124 7.553900 7.334007 7.902596 23 C 9.215066 7.603509 7.587617 7.528098 7.942625 24 C 8.348019 6.779797 6.569651 6.589194 6.879336 25 C 7.383883 5.594622 5.322110 5.229822 5.568235 26 C 3.218319 2.512412 1.526217 2.538098 3.003517 27 C 3.605740 3.567759 2.533153 3.629261 3.682330 28 C 4.237387 4.702531 3.806446 4.778963 4.684985 29 C 4.539653 5.064379 4.351023 5.133805 5.126152 30 C 4.232518 4.383415 3.849072 4.427623 4.658841 31 C 3.575565 3.107890 2.562996 3.125092 3.625052 32 H 3.131892 4.461679 5.200903 6.636366 7.615708 33 H 1.080477 2.854921 3.538888 4.813009 5.838192 34 H 4.374648 2.655274 1.924543 2.488093 3.075890 35 H 4.872819 2.750070 2.166479 1.092112 2.154499 36 H 8.144706 5.732887 5.869246 4.953817 5.683901 37 H 8.578942 6.487873 6.781095 6.303472 7.067091 38 H 10.039248 8.262422 8.510273 8.263389 8.882996 39 H 8.601615 7.243047 6.914368 7.064447 7.216421 40 H 6.851489 5.129176 4.619220 4.608385 4.789577 41 H 3.912753 3.807850 2.725411 3.871170 3.833171 42 H 5.363144 6.108958 5.433878 6.185457 6.094014 43 H 4.887345 5.066490 4.698357 5.102197 5.371869 44 H 2.733731 1.090368 2.190344 2.807933 4.226853 45 H 3.309045 1.090315 2.180517 2.761887 4.198651 46 H 6.023368 4.220510 2.781778 2.169510 1.092032 47 H 6.795335 4.715394 3.510905 2.171533 1.092348 48 H 5.800463 4.242382 2.824856 2.173981 1.092277 16 17 18 19 20 16 C 0.000000 17 C 2.431310 0.000000 18 C 2.226558 1.365993 0.000000 19 C 7.734899 6.613664 5.702198 0.000000 20 C 3.596572 2.537511 1.474677 4.227603 0.000000 21 C 4.716935 3.034774 2.503546 3.719586 1.400249 22 C 5.972917 4.411628 3.775462 2.453550 2.420879 23 C 6.316444 5.202719 4.266768 1.435438 2.792165 24 C 5.538482 4.939348 3.764799 2.453797 2.421010 25 C 4.155868 3.756634 2.486852 3.720114 1.399861 26 C 3.866641 6.243141 5.748606 10.258999 6.749666 27 C 4.882218 7.240946 6.555060 10.498581 7.364217 28 C 6.137890 8.534806 7.909095 11.834444 8.745738 29 C 6.585737 8.991415 8.551401 12.879943 9.539373 30 C 5.874184 8.214116 7.955372 12.694238 9.079986 31 C 4.527783 6.848294 6.598246 11.451480 7.747383 32 H 6.812064 8.021265 7.118938 8.895941 7.198818 33 H 5.697769 7.609096 7.193419 11.234937 8.049729 34 H 2.453055 4.195362 3.175595 7.072124 3.772422 35 H 2.120049 4.267303 4.329115 9.790064 5.699088 36 H 3.489712 1.079779 2.208777 6.611395 2.940063 37 H 4.822890 2.753563 2.729223 4.584745 2.161136 38 H 6.859521 5.077130 4.648615 2.675366 3.403675 39 H 6.179925 5.875687 4.633381 2.675760 3.403979 40 H 3.778652 4.023021 2.686506 4.593609 2.150935 41 H 4.904138 7.143551 6.283616 9.740685 6.905714 42 H 7.650927 10.059223 9.629243 13.898603 10.611275 43 H 6.517776 8.773177 8.654887 13.585974 9.854575 44 H 3.356360 5.095729 4.951285 9.788015 6.059525 45 H 2.579437 3.930848 3.509010 8.030011 4.423357 46 H 2.771819 4.805827 4.202450 8.590617 5.102932 47 H 2.697430 4.501052 4.416728 9.468530 5.611716 48 H 3.440356 5.716478 5.412521 10.249770 6.538533 21 22 23 24 25 21 C 0.000000 22 C 1.385601 0.000000 23 C 2.407635 1.399689 0.000000 24 C 2.789237 2.426706 1.399143 0.000000 25 C 2.414395 2.789160 2.407571 1.386121 0.000000 26 C 8.005960 9.042548 8.998228 7.904933 6.702739 27 C 8.679053 9.581343 9.337899 8.132104 7.056911 28 C 10.062251 10.964647 10.698423 9.472485 8.421702 29 C 10.818424 11.820507 11.681155 10.510681 9.378401 30 C 10.293850 11.396474 11.419711 10.343340 9.121438 31 C 8.937352 10.064410 10.147824 9.122084 7.867780 32 H 7.957081 8.390698 8.114913 7.366019 6.877742 33 H 9.046887 10.005236 10.067569 9.182812 8.135368 34 H 5.091818 5.978469 5.818421 4.709331 3.526941 35 H 6.793380 8.061472 8.385727 7.534695 6.162447 36 H 2.942628 4.261975 5.272398 5.281502 4.281305 37 H 1.084398 2.133402 3.385691 3.873399 3.401978 38 H 2.146850 1.083862 2.157578 3.408482 3.872996 39 H 3.873211 3.408591 2.157019 1.083982 2.147638 40 H 3.395687 3.872711 3.390752 2.142444 1.083569 41 H 8.239238 9.026600 8.651219 7.392680 6.419325 42 H 11.896427 12.887365 12.720009 11.529890 10.419535 43 H 11.021437 12.176233 12.282827 11.252794 9.998154 44 H 6.996858 8.149202 8.469549 7.717623 6.493457 45 H 5.341692 6.429150 6.724699 6.024313 4.851556 46 H 6.461665 7.448825 7.319217 6.159558 4.928071 47 H 6.817032 7.974616 8.117524 7.145053 5.828680 48 H 7.844149 8.946299 8.938155 7.824770 6.542682 26 27 28 29 30 26 C 0.000000 27 C 1.393748 0.000000 28 C 2.405792 1.385308 0.000000 29 C 2.825208 2.428902 1.384949 0.000000 30 C 2.443018 2.785968 2.380734 1.390395 0.000000 31 C 1.394882 2.378962 2.720502 2.394065 1.384310 32 H 5.559928 5.492959 6.270494 7.037919 7.091343 33 H 3.049753 3.543402 3.918205 3.899781 3.446017 34 H 3.196774 3.609143 4.993485 5.876984 5.634940 35 H 2.758446 4.040148 4.998683 5.055734 4.099503 36 H 7.296790 8.316138 9.604965 10.031208 9.209429 37 H 8.304625 9.118428 10.487246 11.129040 10.480138 38 H 10.013874 10.597482 11.981667 12.807395 12.337642 39 H 8.131999 8.174736 9.462068 10.593067 10.567349 40 H 5.898313 6.137691 7.480752 8.486349 8.320406 41 H 2.146034 1.081634 2.145996 3.402901 3.867496 42 H 3.908187 3.404873 2.147690 1.083161 2.162227 43 H 3.410123 3.868862 3.377271 2.162207 1.083386 44 H 2.752626 3.992855 4.928406 4.987662 4.058992 45 H 3.461356 4.469146 5.690067 6.121640 5.430969 46 H 3.332390 3.678419 4.770657 5.476103 5.248270 47 H 4.010177 4.743003 5.666726 5.989929 5.425491 48 H 2.668752 3.205885 3.956667 4.270905 3.875574 31 32 33 34 35 31 C 0.000000 32 H 6.400036 0.000000 33 H 2.983930 4.162711 0.000000 34 H 4.434780 5.025112 4.939660 0.000000 35 H 2.823860 7.125636 4.718039 3.490945 0.000000 36 H 7.845954 8.835338 8.537930 5.235591 5.212376 37 H 9.101479 8.414858 9.218549 5.622299 6.806271 38 H 10.990941 9.137183 10.836980 6.999192 8.928242 39 H 9.422561 7.413878 9.462977 4.995951 8.072192 40 H 7.124759 6.524782 7.563143 2.752387 5.623858 41 H 3.367020 5.154842 4.126344 3.169551 4.522637 42 H 3.386795 7.796376 4.661783 6.930398 6.063020 43 H 2.135602 7.883908 3.961907 6.556511 4.572201 44 H 2.821632 5.160998 2.696264 3.633668 2.562679 45 H 4.113838 4.605329 3.796734 2.539841 3.070282 46 H 4.258930 7.389771 6.180095 2.647918 3.061401 47 H 4.432663 8.586441 6.758227 3.889100 2.512494 48 H 3.076732 7.833385 5.640754 3.742930 2.474024 36 37 38 39 40 36 H 0.000000 37 H 2.336594 0.000000 38 H 4.726898 2.457386 0.000000 39 H 6.291864 4.957340 4.303470 0.000000 40 H 4.747489 4.298099 4.956556 2.472113 0.000000 41 H 8.219288 8.790119 10.065051 7.332823 5.455401 42 H 11.095132 12.212110 13.878760 11.571510 9.507781 43 H 9.719442 11.124028 13.085635 11.529198 9.238644 44 H 5.985825 7.000237 8.945402 8.242313 6.075904 45 H 4.836370 5.447375 7.241164 6.598867 4.561249 46 H 5.816685 6.899144 8.475763 6.380818 4.040734 47 H 5.393018 7.007433 8.908434 7.556075 5.157881 48 H 6.714294 8.125849 9.936797 8.085814 5.700262 41 42 43 44 45 41 H 0.000000 42 H 4.287891 0.000000 43 H 4.950474 2.518494 0.000000 44 H 4.475666 5.984612 4.538790 0.000000 45 H 4.538510 7.176807 6.087521 1.771954 0.000000 46 H 3.518039 6.435976 6.082697 4.762080 4.411307 47 H 4.911884 6.909379 6.005912 4.906907 4.853004 48 H 3.563905 5.172136 4.573759 4.424125 4.756246 46 47 48 46 H 0.000000 47 H 1.775962 0.000000 48 H 1.774635 1.771162 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2319118 0.0729733 0.0655469 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.4766984942 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4342422909 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-13308.chk" B after Tr= 0.000038 -0.000004 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 5.33D-15 for 3642. Iteration 1 A*A^-1 deviation from orthogonality is 2.36D-15 for 2415 618. Iteration 1 A^-1*A deviation from unit magnitude is 5.33D-15 for 3642. Iteration 1 A^-1*A deviation from orthogonality is 1.82D-15 for 3127 1507. Error on total polarization charges = 0.01037 SCF Done: E(RwB97XD) = -1794.99735037 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 0.000000161 0.000001944 0.000001293 2 9 0.000000502 0.000001805 0.000001368 3 9 -0.000001507 -0.000000538 -0.000000692 4 8 -0.000000489 -0.000000496 -0.000000024 5 7 0.000001535 -0.000000587 0.000000115 6 7 0.000001827 -0.000001201 -0.000000445 7 7 0.000002278 -0.000001090 -0.000000309 8 7 -0.000000351 0.000000463 0.000000018 9 7 0.000000034 -0.000003203 -0.000001864 10 6 0.000001860 -0.000001865 -0.000000570 11 6 0.000001935 -0.000000557 -0.000000001 12 6 0.000000957 0.000000287 0.000000471 13 6 -0.000000039 0.000000479 0.000000464 14 6 -0.000000621 0.000001137 0.000000541 15 6 -0.000001661 0.000001359 0.000000559 16 6 -0.000000252 0.000001028 0.000000588 17 6 0.000000075 0.000001310 0.000000893 18 6 -0.000000115 0.000000403 0.000000237 19 6 -0.000000249 -0.000002314 -0.000001733 20 6 -0.000000042 -0.000000331 -0.000000070 21 6 0.000000512 -0.000000403 -0.000000070 22 6 0.000000375 -0.000001038 -0.000000481 23 6 -0.000000038 -0.000001819 -0.000001227 24 6 -0.000000535 -0.000001810 -0.000001270 25 6 -0.000000455 -0.000001019 -0.000000678 26 6 -0.000000427 0.000000537 0.000000289 27 6 -0.000000711 -0.000000013 -0.000000351 28 6 -0.000001028 0.000000001 -0.000000120 29 6 -0.000000906 0.000000703 0.000000280 30 6 -0.000000293 0.000001399 0.000000710 31 6 -0.000000244 0.000001225 0.000000792 32 1 0.000002263 -0.000002450 -0.000001040 33 1 0.000001634 0.000000019 0.000000306 34 1 -0.000000396 -0.000000167 -0.000000572 35 1 -0.000000261 0.000001841 0.000000983 36 1 0.000000446 0.000001495 0.000000990 37 1 0.000000972 0.000000116 0.000000295 38 1 0.000000896 -0.000001140 -0.000000543 39 1 -0.000001047 -0.000002211 -0.000001609 40 1 -0.000000979 -0.000000960 -0.000000816 41 1 -0.000001123 -0.000000551 -0.000000641 42 1 -0.000000985 0.000000839 0.000000252 43 1 -0.000000054 0.000001902 0.000001204 44 1 0.000001223 0.000000952 0.000000848 45 1 0.000001308 0.000000236 0.000000338 46 1 -0.000002069 0.000000805 0.000000005 47 1 -0.000002014 0.000001930 0.000000769 48 1 -0.000001903 0.000001551 0.000000516 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003203 RMS 0.000001082 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000000313 RMS 0.000000063 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 45 44 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 DE= -6.00D-11 DEPred=-1.24D-10 R= 4.83D-01 Trust test= 4.83D-01 RLast= 1.50D-04 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 -1 0 0 -1 ITU= -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 ITU= 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 -1 -1 0 ITU= -1 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 -1 0 0 -1 -1 -1 -1 ITU= 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 1 -1 0 0 0 Eigenvalues --- 0.00051 0.00191 0.00281 0.00537 0.00568 Eigenvalues --- 0.00885 0.00987 0.01195 0.01362 0.01540 Eigenvalues --- 0.01637 0.01761 0.01823 0.01851 0.01917 Eigenvalues --- 0.01974 0.02072 0.02121 0.02142 0.02178 Eigenvalues --- 0.02193 0.02222 0.02238 0.02264 0.02329 Eigenvalues --- 0.02469 0.02517 0.02567 0.02733 0.02907 Eigenvalues --- 0.03205 0.03622 0.03643 0.04236 0.04629 Eigenvalues --- 0.04902 0.05262 0.05334 0.05476 0.05536 Eigenvalues --- 0.05686 0.05915 0.06140 0.06592 0.07803 Eigenvalues --- 0.07842 0.07984 0.08715 0.09007 0.10710 Eigenvalues --- 0.12339 0.12764 0.13804 0.14061 0.14287 Eigenvalues --- 0.14727 0.15199 0.15435 0.15550 0.15798 Eigenvalues --- 0.15808 0.15947 0.16063 0.16093 0.16427 Eigenvalues --- 0.17223 0.17993 0.19487 0.19956 0.20883 Eigenvalues --- 0.21424 0.21652 0.21858 0.22053 0.22627 Eigenvalues --- 0.22747 0.22803 0.23276 0.23675 0.24375 Eigenvalues --- 0.24646 0.24983 0.26139 0.26514 0.27534 Eigenvalues --- 0.28880 0.29248 0.29588 0.30342 0.30400 Eigenvalues --- 0.31159 0.32291 0.33151 0.33742 0.34228 Eigenvalues --- 0.34326 0.34662 0.34748 0.34783 0.35332 Eigenvalues --- 0.35489 0.35506 0.35609 0.35651 0.35692 Eigenvalues --- 0.35901 0.36109 0.36302 0.36564 0.37035 Eigenvalues --- 0.37757 0.39064 0.39509 0.39917 0.40622 Eigenvalues --- 0.42091 0.42554 0.43348 0.44371 0.45018 Eigenvalues --- 0.45943 0.46273 0.46811 0.47790 0.48037 Eigenvalues --- 0.48422 0.48785 0.49083 0.50006 0.51868 Eigenvalues --- 0.52580 0.52854 0.54266 0.55767 0.58251 Eigenvalues --- 0.59792 0.64577 1.27584 En-DIIS/RFO-DIIS IScMMF= 0 using points: 143 142 141 140 139 RFO step: Lambda=-1.95077781D-12. DidBck=T Rises=F RFO-DIIS coefs: 0.70597 0.08530 0.00371 0.20027 0.00474 Iteration 1 RMS(Cart)= 0.00001010 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27539 0.00000 0.00000 0.00000 0.00000 3.27539 R2 3.24657 0.00000 0.00000 0.00000 0.00000 3.24657 R3 2.55986 0.00000 0.00000 0.00000 0.00000 2.55986 R4 2.54146 0.00000 0.00000 0.00000 0.00000 2.54146 R5 2.65406 0.00000 0.00000 0.00000 0.00000 2.65406 R6 1.84110 0.00000 0.00000 0.00000 0.00000 1.84110 R7 2.55558 0.00000 0.00000 0.00000 0.00000 2.55558 R8 2.54013 0.00000 0.00000 0.00000 0.00000 2.54013 R9 2.73568 0.00000 0.00000 0.00000 0.00000 2.73568 R10 2.49454 0.00000 0.00000 0.00000 0.00000 2.49454 R11 2.56897 0.00000 0.00000 0.00000 0.00000 2.56897 R12 2.49730 0.00000 0.00000 0.00000 0.00000 2.49730 R13 2.46222 0.00000 0.00000 0.00000 0.00000 2.46222 R14 2.60716 0.00000 0.00000 0.00000 0.00000 2.60716 R15 2.19181 0.00000 0.00000 0.00000 0.00000 2.19182 R16 2.04249 0.00000 0.00000 0.00000 0.00000 2.04249 R17 2.04181 0.00000 0.00000 0.00000 0.00000 2.04181 R18 2.93579 0.00000 0.00000 0.00000 0.00000 2.93579 R19 2.06050 0.00000 0.00000 0.00000 0.00000 2.06050 R20 2.06040 0.00000 0.00000 0.00000 0.00000 2.06040 R21 2.95522 0.00000 0.00000 0.00000 0.00000 2.95522 R22 2.88413 0.00000 0.00000 0.00000 0.00000 2.88413 R23 2.90171 0.00000 0.00000 0.00000 0.00000 2.90171 R24 2.84683 0.00000 0.00000 0.00000 0.00000 2.84683 R25 2.06379 0.00000 0.00000 0.00000 0.00000 2.06379 R26 2.06364 0.00000 0.00000 0.00000 0.00000 2.06364 R27 2.06424 0.00000 0.00000 0.00000 0.00000 2.06424 R28 2.06410 0.00000 0.00000 0.00000 0.00000 2.06410 R29 2.58135 0.00000 0.00000 0.00000 0.00000 2.58135 R30 2.04049 0.00000 0.00000 0.00000 0.00000 2.04049 R31 2.78674 0.00000 0.00000 0.00000 0.00000 2.78674 R32 2.71258 0.00000 0.00000 0.00000 0.00000 2.71258 R33 2.64609 0.00000 0.00000 0.00000 0.00000 2.64609 R34 2.64535 0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000040 0.000006 NO RMS Displacement 0.000010 0.000004 NO Predicted change in Energy=-3.880903D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992908 7.927679 6.677245 2 9 0 -2.007020 10.812344 2.835651 3 9 0 2.412027 9.469429 -0.000114 4 8 0 1.072981 8.393433 4.471211 5 7 0 1.117260 11.169698 5.084434 6 7 0 2.151774 10.906545 5.914735 7 7 0 2.699666 12.550848 4.462366 8 7 0 -0.511386 7.358194 6.486231 9 7 0 3.789808 4.281893 11.978586 10 6 0 3.071523 11.759317 5.503172 11 6 0 1.464078 12.145314 4.227284 12 6 0 -0.104882 10.396147 5.145310 13 6 0 -0.064486 9.169027 4.193431 14 6 0 -1.365203 8.319456 4.372166 15 6 0 -1.373781 7.104255 3.433536 16 6 0 -1.499387 7.859314 5.800363 17 6 0 -2.209268 7.235646 8.040536 18 6 0 -0.890949 7.007100 7.765330 19 6 0 2.997861 4.744249 11.268431 20 6 0 0.109685 6.428975 8.681396 21 6 0 -0.108404 6.398427 10.064219 22 6 0 0.832819 5.843584 10.916357 23 6 0 2.017519 5.316175 10.389619 24 6 0 2.251299 5.348954 9.010535 25 6 0 1.300614 5.902622 8.167340 26 6 0 0.062455 9.652386 2.751354 27 6 0 1.187977 9.325454 1.997132 28 6 0 1.313253 9.799671 0.701562 29 6 0 0.352936 10.600258 0.105799 30 6 0 -0.775602 10.932574 0.846855 31 6 0 -0.899268 10.457748 2.141290 32 1 0 4.042601 11.816640 5.974266 33 1 0 0.794608 12.524718 3.468803 34 1 0 0.904677 7.946532 5.320418 35 1 0 -2.219800 8.957054 4.135857 36 1 0 -2.757787 7.022019 8.945750 37 1 0 -1.011590 6.825528 10.485834 38 1 0 0.658224 5.825407 11.985910 39 1 0 3.170027 4.940481 8.605436 40 1 0 1.475442 5.924312 7.098189 41 1 0 1.961287 8.705432 2.430142 42 1 0 0.485438 10.953788 -0.909434 43 1 0 -1.558929 11.555847 0.432542 44 1 0 -0.946207 11.045179 4.900701 45 1 0 -0.210282 10.061447 6.177615 46 1 0 -0.494607 6.482336 3.614653 47 1 0 -2.270389 6.502902 3.599949 48 1 0 -1.365067 7.426669 2.389964 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.904193 0.000000 3 F 8.727969 5.419683 0.000000 4 O 4.649190 4.244125 4.789944 0.000000 5 N 5.471856 3.865987 5.515429 2.843528 0.000000 6 N 5.993564 5.175442 6.092493 3.092456 1.352357 7 N 7.660599 5.274609 5.430617 4.464334 2.190560 8 N 2.553184 5.243549 7.421343 2.764461 4.375510 9 N 9.348861 12.642914 13.126236 8.980345 10.105133 10 C 7.268921 5.814123 5.997056 4.048245 2.083779 11 C 6.607229 3.970136 5.092137 3.780088 1.344178 12 C 4.096444 3.020907 5.802502 2.419222 1.447659 13 C 4.035583 2.884008 4.879465 1.404470 2.488593 14 C 2.848912 2.997883 5.891243 2.441316 3.846275 15 C 3.717693 3.808987 5.631727 2.953877 5.045648 16 C 1.733263 4.215163 7.178940 2.944318 4.279958 17 C 1.718012 6.318584 9.539298 4.985350 5.939789 18 C 2.539612 6.326709 8.790612 4.078010 5.342971 19 C 8.191614 11.531800 12.233178 7.951347 9.113994 20 C 3.986078 7.607043 9.482286 4.744754 6.035545 21 C 4.704314 8.679839 10.820094 6.054540 7.004680 22 C 6.078627 9.902074 11.610771 6.935367 7.903147 23 C 6.760625 10.171884 11.196058 6.737153 7.951050 24 C 6.292518 9.279608 9.909387 5.591311 7.112059 25 C 4.975497 7.966977 8.981351 4.462883 6.105737 26 C 5.265214 2.373886 3.622780 2.358821 2.976258 27 C 6.429388 3.622425 2.346918 2.646309 3.596897 28 C 7.599747 4.074808 1.344884 4.030569 4.596189 29 C 7.843548 3.614757 2.351563 4.944225 5.069049 30 C 6.923820 2.342254 3.608203 4.795879 4.647173 31 C 5.599952 1.354619 4.065349 3.685063 3.638042 32 H 8.069484 6.888936 6.622793 4.774532 3.125373 33 H 6.765511 3.343984 4.897368 4.260261 2.133177 34 H 4.127045 4.781729 5.735799 0.974269 3.238777 35 H 2.848853 2.275503 6.230779 3.357460 4.114798 36 H 2.453898 7.229352 10.618158 6.047897 6.865056 37 H 4.432348 8.683944 11.343125 6.555872 7.251134 38 H 6.777332 10.756408 12.649881 7.952199 8.740854 39 H 7.114987 9.724763 9.754047 5.780337 7.444089 40 H 4.914959 7.361360 7.989427 3.627609 5.630060 41 H 6.571669 4.511206 2.587084 2.247753 3.718904 42 H 8.877720 4.500890 2.596523 5.987651 6.030942 43 H 7.363166 2.555096 4.506531 5.765298 5.380631 44 H 4.130847 2.333232 6.146439 3.360556 2.075369 45 H 3.541977 3.867924 6.737308 2.709400 2.045882 46 H 4.208325 4.652227 5.517046 2.615974 5.170081 47 H 3.467244 4.384610 6.609521 3.938442 5.954733 48 H 4.613204 3.474699 4.914447 3.348179 5.237593 6 7 8 9 10 6 N 0.000000 7 N 2.261260 0.000000 8 N 4.473234 6.431994 0.000000 9 N 9.129045 11.227537 7.624294 0.000000 10 C 1.320054 1.359439 5.759646 9.917600 0.000000 11 C 2.203398 1.321514 5.649939 11.283842 2.088244 12 C 2.438240 3.602032 3.345515 9.962247 3.475031 13 C 3.300555 4.376023 2.955633 9.967361 4.273122 14 C 4.630516 5.868218 2.474328 10.036617 5.726811 15 C 5.748329 6.878723 3.182319 10.375271 6.761192 16 C 4.757066 6.436830 1.302951 8.885041 6.015943 17 C 6.083849 8.071698 2.305143 7.760271 7.401930 18 C 5.280960 7.384798 1.379649 6.862052 6.588028 19 C 8.206816 10.361199 6.482050 1.159859 9.080464 20 C 5.645633 7.873090 2.463316 5.387461 6.876492 21 C 6.530677 8.781702 3.726331 4.831208 7.723615 22 C 7.238055 9.493498 4.871031 3.508703 8.325278 23 C 7.162042 9.377534 5.079532 2.595296 8.154898 24 C 6.362445 8.529605 4.247539 3.509267 7.353035 25 C 5.553193 7.738416 2.868477 4.832023 6.673439 26 C 3.993138 4.275925 4.420624 11.308279 4.589788 27 C 4.333170 4.331945 5.187480 11.482005 4.665164 28 C 5.394948 4.861560 6.538540 12.796502 5.476056 29 C 6.088791 5.318987 7.208879 13.881531 6.153517 30 C 5.852658 5.269555 6.681958 13.747362 6.096323 31 C 4.873311 4.766633 5.351280 12.526013 5.363162 32 H 2.099296 2.151366 6.393641 9.637851 1.080837 33 H 3.231557 2.148743 6.124007 12.220138 3.147830 34 H 3.266518 5.015771 1.926265 8.129253 4.389299 35 H 5.106426 6.101075 3.316518 10.930733 6.141688 36 H 6.955601 8.969531 3.347919 7.718639 8.262820 37 H 6.896123 9.101367 4.065804 5.634874 8.114247 38 H 8.056539 10.295764 5.827855 3.491319 9.113791 39 H 6.623491 8.677785 4.887655 3.492278 7.492014 40 H 5.165330 7.235832 2.525469 5.645539 6.256104 41 H 4.125963 4.411616 4.937714 10.681009 4.472399 42 H 7.024827 6.025748 8.283587 14.884022 6.961195 43 H 6.651717 5.946859 7.440751 14.657098 6.869772 44 H 3.262663 3.968825 4.036933 10.875124 4.124938 45 H 2.522420 4.196069 2.737423 9.113464 3.756045 46 H 5.645116 6.910054 3.002228 9.651608 6.643066 47 H 6.656263 7.875460 3.486580 10.576409 7.732282 48 H 6.074678 6.861058 4.184837 11.331550 6.938821 11 12 13 14 15 11 C 0.000000 12 C 2.522695 0.000000 13 C 3.346033 1.553554 0.000000 14 C 4.760569 2.549276 1.563836 0.000000 15 C 5.839157 3.921330 2.560268 1.535517 0.000000 16 C 5.443023 2.968040 2.521214 1.506480 2.487521 17 C 7.220748 4.774887 4.810225 3.917145 4.683988 18 C 6.668221 4.355233 4.256223 3.668891 4.359702 19 C 10.329860 8.891771 8.888884 8.909372 9.277201 20 C 7.372247 5.318684 5.261183 4.931396 5.495152 21 C 8.340816 6.338568 6.491864 6.137537 6.787144 22 C 9.211622 7.410135 7.553903 7.334008 7.902593 23 C 9.215086 7.603518 7.587618 7.528097 7.942621 24 C 8.348037 6.779802 6.569651 6.589191 6.879332 25 C 7.383899 5.594627 5.322109 5.229819 5.568232 26 C 3.218324 2.512411 1.526217 2.538099 3.003517 27 C 3.605748 3.567757 2.533152 3.629263 3.682334 28 C 4.237394 4.702530 3.806445 4.778964 4.684987 29 C 4.539656 5.064379 4.351023 5.133805 5.126151 30 C 4.232517 4.383415 3.849072 4.427622 4.658837 31 C 3.575564 3.107890 2.562996 3.125092 3.625048 32 H 3.131893 4.461679 5.200902 6.636367 7.615712 33 H 1.080477 2.854920 3.538897 4.813012 5.838199 34 H 4.374659 2.655275 1.924544 2.488094 3.075894 35 H 4.872814 2.750067 2.166478 1.092112 2.154499 36 H 8.144705 5.732887 5.869246 4.953817 5.683901 37 H 8.578957 6.487884 6.781101 6.303475 7.067091 38 H 10.039268 8.262433 8.510277 8.263391 8.882994 39 H 8.601633 7.243052 6.914366 7.064443 7.216416 40 H 6.851502 5.129178 4.619217 4.608381 4.789573 41 H 3.912764 3.807848 2.725411 3.871172 3.833177 42 H 5.363147 6.108958 5.433877 6.185457 6.094013 43 H 4.887342 5.066492 4.698357 5.102195 5.371863 44 H 2.733727 1.090368 2.190345 2.807930 4.226851 45 H 3.309044 1.090315 2.180517 2.761887 4.198652 46 H 6.023378 4.220512 2.781779 2.169510 1.092032 47 H 6.795337 4.715392 3.510905 2.171532 1.092348 48 H 5.800467 4.242381 2.824857 2.173981 1.092277 16 17 18 19 20 16 C 0.000000 17 C 2.431310 0.000000 18 C 2.226558 1.365993 0.000000 19 C 7.734898 6.613665 5.702198 0.000000 20 C 3.596572 2.537511 1.474677 4.227602 0.000000 21 C 4.716936 3.034775 2.503547 3.719586 1.400248 22 C 5.972917 4.411629 3.775462 2.453550 2.420879 23 C 6.316443 5.202720 4.266768 1.435438 2.792165 24 C 5.538480 4.939349 3.764799 2.453796 2.421010 25 C 4.155867 3.756634 2.486851 3.720113 1.399861 26 C 3.866642 6.243141 5.748607 10.258998 6.749667 27 C 4.882218 7.240946 6.555060 10.498576 7.364216 28 C 6.137891 8.534806 7.909095 11.834438 8.745737 29 C 6.585737 8.991415 8.551401 12.879939 9.539373 30 C 5.874184 8.214117 7.955373 12.694236 9.079987 31 C 4.527783 6.848295 6.598248 11.451480 7.747385 32 H 6.812070 8.021274 7.118954 8.895975 7.198841 33 H 5.697770 7.609093 7.193425 11.234955 8.049740 34 H 2.453055 4.195361 3.175595 7.072121 3.772421 35 H 2.120050 4.267303 4.329116 9.790063 5.699088 36 H 3.489712 1.079779 2.208777 6.611397 2.940065 37 H 4.822893 2.753564 2.729224 4.584744 2.161136 38 H 6.859522 5.077131 4.648615 2.675366 3.403675 39 H 6.179923 5.875688 4.633381 2.675760 3.403979 40 H 3.778649 4.023021 2.686506 4.593608 2.150935 41 H 4.904138 7.143551 6.283615 9.740678 6.905712 42 H 7.650927 10.059224 9.629243 13.898599 10.611274 43 H 6.517776 8.773178 8.654888 13.585974 9.854576 44 H 3.356357 5.095726 4.951286 9.788022 6.059529 45 H 2.579438 3.930849 3.509015 8.030018 4.423364 46 H 2.771819 4.805828 4.202450 8.590611 5.102930 47 H 2.697429 4.501051 4.416726 9.468524 5.611712 48 H 3.440355 5.716478 5.412521 10.249766 6.538531 21 22 23 24 25 21 C 0.000000 22 C 1.385601 0.000000 23 C 2.407634 1.399689 0.000000 24 C 2.789237 2.426706 1.399143 0.000000 25 C 2.414394 2.789159 2.407571 1.386120 0.000000 26 C 8.005963 9.042550 8.998228 7.904930 6.702737 27 C 8.679053 9.581342 9.337895 8.132099 7.056906 28 C 10.062252 10.964646 10.698419 9.472479 8.421698 29 C 10.818426 11.820507 11.681153 10.510676 9.378397 30 C 10.293854 11.396477 11.419711 10.343337 9.121436 31 C 8.937357 10.064414 10.147825 9.122082 7.867778 32 H 7.957109 8.390730 8.114945 7.366048 6.877766 33 H 9.046899 10.005252 10.067586 9.182828 8.135382 34 H 5.091818 5.978468 5.818419 4.709328 3.526939 35 H 6.793382 8.061474 8.385727 7.534694 6.162445 36 H 2.942630 4.261977 5.272401 5.281505 4.281307 37 H 1.084398 2.133402 3.385691 3.873399 3.401978 38 H 2.146850 1.083862 2.157578 3.408482 3.872996 39 H 3.873211 3.408591 2.157019 1.083981 2.147638 40 H 3.395686 3.872711 3.390751 2.142443 1.083569 41 H 8.239236 9.026597 8.651214 7.392674 6.419320 42 H 11.896429 12.887365 12.720006 11.529884 10.419531 43 H 11.021443 12.176238 12.282828 11.252792 9.998152 44 H 6.996866 8.149210 8.469556 7.717627 6.493460 45 H 5.341703 6.429160 6.724707 6.024319 4.851560 46 H 6.461663 7.448822 7.319213 6.159554 4.928067 47 H 6.817028 7.974611 8.117518 7.145047 5.828676 48 H 7.844148 8.946297 8.938152 7.824766 6.542679 26 27 28 29 30 26 C 0.000000 27 C 1.393748 0.000000 28 C 2.405792 1.385308 0.000000 29 C 2.825208 2.428901 1.384949 0.000000 30 C 2.443018 2.785968 2.380734 1.390395 0.000000 31 C 1.394882 2.378962 2.720502 2.394065 1.384310 32 H 5.559921 5.492948 6.270479 7.037906 7.091332 33 H 3.049766 3.543423 3.918226 3.899797 3.446025 34 H 3.196775 3.609143 4.993485 5.876983 5.634940 35 H 2.758446 4.040149 4.998685 5.055735 4.099502 36 H 7.296790 8.316138 9.604965 10.031208 9.209430 37 H 8.304630 9.118431 10.487249 11.129045 10.480145 38 H 10.013877 10.597483 11.981667 12.807398 12.337647 39 H 8.131995 8.174729 9.462059 10.593060 10.567343 40 H 5.898308 6.137685 7.480745 8.486342 8.320400 41 H 2.146034 1.081634 2.145995 3.402900 3.867496 42 H 3.908187 3.404873 2.147690 1.083161 2.162227 43 H 3.410123 3.868862 3.377271 2.162207 1.083386 44 H 2.752629 3.992857 4.928409 4.987666 4.058996 45 H 3.461355 4.469144 5.690065 6.121640 5.430971 46 H 3.332390 3.678421 4.770657 5.476100 5.248265 47 H 4.010178 4.743007 5.666729 5.989928 5.425487 48 H 2.668752 3.205891 3.956670 4.270903 3.875568 31 32 33 34 35 31 C 0.000000 32 H 6.400028 0.000000 33 H 2.983936 4.162712 0.000000 34 H 4.434780 5.025118 4.939674 0.000000 35 H 2.823860 7.125633 4.718034 3.490945 0.000000 36 H 7.845955 8.835348 8.537925 5.235590 5.212376 37 H 9.101486 8.414884 9.218559 5.622299 6.806276 38 H 10.990946 9.137217 10.836995 6.999192 8.928245 39 H 9.422557 7.413906 9.462994 4.995948 8.072189 40 H 7.124754 6.524801 7.563156 2.752383 5.623855 41 H 3.367019 5.154832 4.126366 3.169550 4.522639 42 H 3.386795 7.796361 4.661799 6.930397 6.063021 43 H 2.135602 7.883898 3.961910 6.556511 4.572200 44 H 2.821636 5.160997 2.696258 3.633668 2.562673 45 H 4.113839 4.605330 3.796731 2.539839 3.070281 46 H 4.258926 7.389779 6.180108 2.647924 3.061401 47 H 4.432659 8.586445 6.758230 3.889104 2.512493 48 H 3.076727 7.833386 5.640762 3.742934 2.474022 36 37 38 39 40 36 H 0.000000 37 H 2.336594 0.000000 38 H 4.726900 2.457386 0.000000 39 H 6.291867 4.957339 4.303469 0.000000 40 H 4.747491 4.298099 4.956556 2.472112 0.000000 41 H 8.219287 8.790120 10.065049 7.332814 5.455395 42 H 11.095133 12.212115 13.878762 11.571501 9.507773 43 H 9.719443 11.124036 13.085641 11.529193 9.238638 44 H 5.985821 7.000246 8.945412 8.242316 6.075904 45 H 4.836371 5.447387 7.241176 6.598871 4.561250 46 H 5.816686 6.899144 8.475760 6.380813 4.040730 47 H 5.393017 7.007430 8.908429 7.556069 5.157877 48 H 6.714293 8.125849 9.936796 8.085808 5.700258 41 42 43 44 45 41 H 0.000000 42 H 4.287891 0.000000 43 H 4.950474 2.518494 0.000000 44 H 4.475667 5.984616 4.538794 0.000000 45 H 4.538506 7.176807 6.087523 1.771954 0.000000 46 H 3.518045 6.435972 6.082691 4.762079 4.411309 47 H 4.911891 6.909378 6.005905 4.906903 4.853004 48 H 3.563914 5.172134 4.573751 4.424122 4.756246 46 47 48 46 H 0.000000 47 H 1.775962 0.000000 48 H 1.774635 1.771162 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2319116 0.0729732 0.0655469 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.4763477309 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4338915400 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-13308.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= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 6.44D-15 for 3666. Iteration 1 A*A^-1 deviation from orthogonality is 2.59D-15 for 1331 711. Iteration 1 A^-1*A deviation from unit magnitude is 6.44D-15 for 3666. Iteration 1 A^-1*A deviation from orthogonality is 2.35D-15 for 3663 3573. Error on total polarization charges = 0.01037 SCF Done: E(RwB97XD) = -1794.99735037 A.U. after 3 cycles NFock= 3 Conv=0.27D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000147 0.000001851 0.000001055 2 9 0.000000469 0.000001919 0.000001391 3 9 -0.000001618 -0.000000526 -0.000000657 4 8 -0.000000526 -0.000000599 0.000000097 5 7 0.000001872 -0.000000401 0.000000159 6 7 0.000001630 -0.000001263 -0.000000238 7 7 0.000001974 -0.000001320 -0.000000616 8 7 -0.000000425 0.000000249 0.000000443 9 7 -0.000000232 -0.000002959 -0.000001979 10 6 0.000001689 -0.000001819 -0.000000799 11 6 0.000002260 -0.000000482 0.000000303 12 6 0.000000826 0.000000246 0.000000550 13 6 0.000000054 0.000000774 0.000000484 14 6 -0.000000673 0.000001174 0.000000667 15 6 -0.000001697 0.000001465 0.000000541 16 6 -0.000000353 0.000001342 0.000000554 17 6 0.000000098 0.000001228 0.000000989 18 6 0.000000089 0.000000504 -0.000000088 19 6 0.000000139 -0.000002708 -0.000001575 20 6 -0.000000077 -0.000000240 -0.000000128 21 6 0.000000406 -0.000000415 -0.000000032 22 6 0.000000360 -0.000000963 -0.000000571 23 6 0.000000030 -0.000001707 -0.000001067 24 6 -0.000000655 -0.000001849 -0.000001236 25 6 -0.000000436 -0.000001014 -0.000000906 26 6 -0.000000288 0.000000448 0.000000338 27 6 -0.000000737 -0.000000052 -0.000000362 28 6 -0.000001013 -0.000000031 -0.000000214 29 6 -0.000000839 0.000000845 0.000000211 30 6 -0.000000220 0.000001391 0.000000728 31 6 -0.000000361 0.000001160 0.000000623 32 1 0.000002290 -0.000002378 -0.000001014 33 1 0.000001796 -0.000000069 0.000000261 34 1 -0.000000434 -0.000000147 -0.000000736 35 1 -0.000000314 0.000001762 0.000001035 36 1 0.000000488 0.000001465 0.000001024 37 1 0.000000975 0.000000128 0.000000278 38 1 0.000000895 -0.000001114 -0.000000485 39 1 -0.000000980 -0.000002229 -0.000001633 40 1 -0.000001033 -0.000000983 -0.000000764 41 1 -0.000001117 -0.000000568 -0.000000631 42 1 -0.000000999 0.000000802 0.000000349 43 1 -0.000000075 0.000001939 0.000001204 44 1 0.000001271 0.000000767 0.000000837 45 1 0.000001252 0.000000278 0.000000367 46 1 -0.000001972 0.000000753 0.000000019 47 1 -0.000002041 0.000001849 0.000000715 48 1 -0.000001896 0.000001494 0.000000506 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002959 RMS 0.000001086 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000000460 RMS 0.000000104 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 44 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 DE= -1.27D-11 DEPred=-3.88D-12 R= 3.28D+00 Trust test= 3.28D+00 RLast= 3.21D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 -1 0 0 ITU= -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 -1 ITU= 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 -1 -1 ITU= 0 -1 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 -1 0 0 -1 -1 -1 ITU= -1 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 1 -1 0 0 Eigenvalues --- 0.00158 0.00320 0.00483 0.00660 0.00765 Eigenvalues --- 0.00922 0.00954 0.01334 0.01440 0.01602 Eigenvalues --- 0.01746 0.01813 0.01899 0.01993 0.02004 Eigenvalues --- 0.02069 0.02108 0.02155 0.02175 0.02207 Eigenvalues --- 0.02228 0.02248 0.02262 0.02333 0.02384 Eigenvalues --- 0.02536 0.02557 0.02626 0.02763 0.02972 Eigenvalues --- 0.03255 0.03522 0.04247 0.04552 0.04721 Eigenvalues --- 0.05024 0.05303 0.05412 0.05491 0.05568 Eigenvalues --- 0.05719 0.06032 0.06387 0.06960 0.07642 Eigenvalues --- 0.08004 0.08746 0.08781 0.09388 0.11457 Eigenvalues --- 0.12129 0.13509 0.13937 0.14050 0.14538 Eigenvalues --- 0.14788 0.15224 0.15398 0.15559 0.15583 Eigenvalues --- 0.15744 0.15902 0.16084 0.16162 0.16283 Eigenvalues --- 0.16917 0.18919 0.19281 0.20046 0.21070 Eigenvalues --- 0.21412 0.21992 0.22094 0.22191 0.22633 Eigenvalues --- 0.22883 0.23021 0.23859 0.24241 0.24578 Eigenvalues --- 0.24674 0.24927 0.25963 0.26959 0.28234 Eigenvalues --- 0.28852 0.29868 0.30085 0.30793 0.31271 Eigenvalues --- 0.31965 0.32869 0.33464 0.34043 0.34343 Eigenvalues --- 0.34409 0.34690 0.34886 0.35065 0.35320 Eigenvalues --- 0.35403 0.35522 0.35599 0.35665 0.35698 Eigenvalues --- 0.35907 0.36208 0.36297 0.37006 0.37515 Eigenvalues --- 0.38253 0.39044 0.39575 0.40594 0.41175 Eigenvalues --- 0.42721 0.43149 0.43801 0.44650 0.44996 Eigenvalues --- 0.45868 0.45887 0.46419 0.47304 0.48053 Eigenvalues --- 0.48789 0.48982 0.49590 0.50555 0.50943 Eigenvalues --- 0.52770 0.53463 0.54218 0.55756 0.58975 Eigenvalues --- 0.59716 0.66030 1.26511 En-DIIS/RFO-DIIS IScMMF= 0 using points: 144 143 142 141 140 RFO step: Lambda=-6.03845712D-12. DidBck=T Rises=F RFO-DIIS coefs: 0.08968 0.65622 0.06509 0.00338 0.18562 Iteration 1 RMS(Cart)= 0.00000644 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27539 0.00000 0.00000 0.00000 0.00000 3.27539 R2 3.24657 0.00000 0.00000 0.00000 0.00000 3.24657 R3 2.55986 0.00000 0.00000 0.00000 0.00000 2.55986 R4 2.54146 0.00000 0.00000 0.00000 0.00000 2.54146 R5 2.65406 0.00000 0.00000 0.00000 0.00000 2.65406 R6 1.84110 0.00000 0.00000 0.00000 0.00000 1.84110 R7 2.55558 0.00000 0.00000 0.00000 0.00000 2.55558 R8 2.54013 0.00000 0.00000 0.00000 0.00000 2.54013 R9 2.73568 0.00000 0.00000 0.00000 0.00000 2.73568 R10 2.49454 0.00000 0.00000 0.00000 0.00000 2.49454 R11 2.56897 0.00000 0.00000 0.00000 0.00000 2.56897 R12 2.49730 0.00000 0.00000 0.00000 0.00000 2.49730 R13 2.46222 0.00000 0.00000 0.00000 0.00000 2.46222 R14 2.60716 0.00000 0.00000 0.00000 0.00000 2.60716 R15 2.19182 0.00000 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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 0.000006 0.000004 NO Predicted change in Energy=-9.511258D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992908 7.927678 6.677242 2 9 0 -2.007022 10.812345 2.835655 3 9 0 2.412024 9.469437 -0.000116 4 8 0 1.072979 8.393430 4.471209 5 7 0 1.117261 11.169693 5.084436 6 7 0 2.151771 10.906542 5.914743 7 7 0 2.699672 12.550837 4.462369 8 7 0 -0.511388 7.358191 6.486227 9 7 0 3.789808 4.281904 11.978592 10 6 0 3.071522 11.759311 5.503180 11 6 0 1.464085 12.145304 4.227284 12 6 0 -0.104883 10.396144 5.145311 13 6 0 -0.064487 9.169025 4.193430 14 6 0 -1.365205 8.319453 4.372163 15 6 0 -1.373779 7.104253 3.433533 16 6 0 -1.499389 7.859311 5.800360 17 6 0 -2.209268 7.235646 8.040534 18 6 0 -0.890949 7.007099 7.765327 19 6 0 2.997863 4.744256 11.268433 20 6 0 0.109685 6.428976 8.681394 21 6 0 -0.108402 6.398434 10.064217 22 6 0 0.832821 5.843595 10.916357 23 6 0 2.017520 5.316181 10.389620 24 6 0 2.251298 5.348952 9.010535 25 6 0 1.300613 5.902619 8.167339 26 6 0 0.062453 9.652386 2.751353 27 6 0 1.187975 9.325456 1.997131 28 6 0 1.313251 9.799677 0.701562 29 6 0 0.352933 10.600266 0.105801 30 6 0 -0.775604 10.932580 0.846859 31 6 0 -0.899270 10.457749 2.141292 32 1 0 4.042599 11.816634 5.974278 33 1 0 0.794620 12.524704 3.468796 34 1 0 0.904675 7.946528 5.320415 35 1 0 -2.219802 8.957049 4.135853 36 1 0 -2.757786 7.022021 8.945749 37 1 0 -1.011586 6.825538 10.485832 38 1 0 0.658228 5.825422 11.985910 39 1 0 3.170024 4.940475 8.605437 40 1 0 1.475439 5.924303 7.098187 41 1 0 1.961285 8.705434 2.430139 42 1 0 0.485435 10.953800 -0.909430 43 1 0 -1.558931 11.555855 0.432548 44 1 0 -0.946208 11.045175 4.900703 45 1 0 -0.210282 10.061442 6.177615 46 1 0 -0.494603 6.482336 3.614648 47 1 0 -2.270385 6.502895 3.599945 48 1 0 -1.365067 7.426667 2.389961 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.904189 0.000000 3 F 8.727969 5.419683 0.000000 4 O 4.649188 4.244124 4.789946 0.000000 5 N 5.471854 3.865986 5.515428 2.843526 0.000000 6 N 5.993560 5.175443 6.092501 3.092460 1.352357 7 N 7.660597 5.274611 5.430611 4.464330 2.190560 8 N 2.553184 5.243546 7.421344 2.764460 4.375507 9 N 9.348861 12.642910 13.126242 8.980345 10.105124 10 C 7.268917 5.814124 5.997060 4.048245 2.083779 11 C 6.607228 3.970137 5.092128 3.780082 1.344178 12 C 4.096441 3.020904 5.802502 2.419222 1.447660 13 C 4.035581 2.884007 4.879466 1.404470 2.488592 14 C 2.848912 2.997882 5.891243 2.441316 3.846275 15 C 3.717696 3.808989 5.631727 2.953875 5.045648 16 C 1.733262 4.215160 7.178940 2.944317 4.279957 17 C 1.718012 6.318579 9.539299 4.985348 5.939784 18 C 2.539612 6.326704 8.790612 4.078008 5.342965 19 C 8.191614 11.531796 12.233182 7.951346 9.113985 20 C 3.986078 7.607038 9.482287 4.744752 6.035537 21 C 4.704313 8.679831 10.820093 6.054537 7.004668 22 C 6.078627 9.902066 11.610771 6.935364 7.903134 23 C 6.760626 10.171880 11.196061 6.737151 7.951040 24 C 6.292518 9.279606 9.909393 5.591312 7.112055 25 C 4.975497 7.966976 8.981356 4.462884 6.105733 26 C 5.265212 2.373886 3.622780 2.358821 2.976258 27 C 6.429387 3.622425 2.346917 2.646310 3.596896 28 C 7.599746 4.074808 1.344884 4.030571 4.596188 29 C 7.843547 3.614757 2.351563 4.944226 5.069048 30 C 6.923817 2.342254 3.608203 4.795879 4.647173 31 C 5.599949 1.354619 4.065349 3.685063 3.638043 32 H 8.069480 6.888937 6.622801 4.774534 3.125373 33 H 6.765512 3.343985 4.897346 4.260251 2.133177 34 H 4.127044 4.781726 5.735800 0.974268 3.238775 35 H 2.848852 2.275502 6.230778 3.357460 4.114801 36 H 2.453899 7.229346 10.618158 6.047895 6.865050 37 H 4.432348 8.683935 11.343122 6.555867 7.251120 38 H 6.777332 10.756398 12.649880 7.952195 8.740840 39 H 7.114988 9.724764 9.754056 5.780341 7.444087 40 H 4.914960 7.361362 7.989435 3.627613 5.630061 41 H 6.571669 4.511206 2.587085 2.247754 3.718903 42 H 8.877719 4.500891 2.596523 5.987652 6.030941 43 H 7.363163 2.555096 4.506531 5.765298 5.380630 44 H 4.130844 2.333229 6.146438 3.360555 2.075371 45 H 3.541975 3.867922 6.737308 2.709399 2.045881 46 H 4.208329 4.652227 5.517044 2.615969 5.170077 47 H 3.467248 4.384616 6.609520 3.938440 5.954733 48 H 4.613205 3.474704 4.914447 3.348178 5.237594 6 7 8 9 10 6 N 0.000000 7 N 2.261260 0.000000 8 N 4.473231 6.431989 0.000000 9 N 9.129033 11.227523 7.624296 0.000000 10 C 1.320054 1.359440 5.759642 9.917585 0.000000 11 C 2.203398 1.321513 5.649935 11.283830 2.088243 12 C 2.438241 3.602033 3.345513 9.962242 3.475031 13 C 3.300558 4.376021 2.955631 9.967360 4.273123 14 C 4.630518 5.868218 2.474327 10.036618 5.726811 15 C 5.748331 6.878720 3.182318 10.375274 6.761191 16 C 4.757065 6.436828 1.302951 8.885043 6.015941 17 C 6.083841 8.071693 2.305143 7.760271 7.401922 18 C 5.280953 7.384791 1.379649 6.862053 6.588020 19 C 8.206804 10.361185 6.482051 1.159858 9.080449 20 C 5.645623 7.873080 2.463316 5.387461 6.876480 21 C 6.530662 8.781688 3.726331 4.831208 7.723598 22 C 7.238038 9.493482 4.871031 3.508702 8.325260 23 C 7.162030 9.377521 5.079533 2.595296 8.154884 24 C 6.362440 8.529597 4.247541 3.509268 7.353027 25 C 5.553188 7.738409 2.868479 4.832024 6.673432 26 C 3.993143 4.275923 4.420623 11.308279 4.589791 27 C 4.333177 4.331941 5.187480 11.482008 4.665167 28 C 5.394954 4.861555 6.538541 12.796506 5.476059 29 C 6.088795 5.318984 7.208879 13.881533 6.153521 30 C 5.852662 5.269555 6.681957 13.747362 6.096326 31 C 4.873315 4.766634 5.351278 12.526012 5.363166 32 H 2.099296 2.151366 6.393637 9.637834 1.080837 33 H 3.231557 2.148742 6.124002 12.220128 3.147829 34 H 3.266520 5.015767 1.926264 8.129255 4.389298 35 H 5.106429 6.101078 3.316517 10.930734 6.141691 36 H 6.955591 8.969524 3.347919 7.718637 8.262810 37 H 6.896105 9.101352 4.065803 5.634873 8.114229 38 H 8.056519 10.295745 5.827854 3.491317 9.113770 39 H 6.623490 8.677780 4.887657 3.492280 7.492010 40 H 5.165333 7.235830 2.525472 5.645541 6.256104 41 H 4.125970 4.411610 4.937715 10.681014 4.472401 42 H 7.024831 6.025745 8.283587 14.884025 6.961198 43 H 6.651720 5.946860 7.440750 14.657097 6.869774 44 H 3.262663 3.968828 4.036931 10.875118 4.124939 45 H 2.522417 4.196068 2.737421 9.113458 3.756043 46 H 5.645116 6.910046 3.002228 9.651613 6.643062 47 H 6.656264 7.875458 3.486578 10.576410 7.732282 48 H 6.074682 6.861057 4.184836 11.331554 6.938823 11 12 13 14 15 11 C 0.000000 12 C 2.522696 0.000000 13 C 3.346030 1.553554 0.000000 14 C 4.760568 2.549277 1.563837 0.000000 15 C 5.839153 3.921330 2.560268 1.535517 0.000000 16 C 5.443021 2.968039 2.521213 1.506480 2.487521 17 C 7.220744 4.774882 4.810223 3.917145 4.683990 18 C 6.668215 4.355228 4.256220 3.668890 4.359703 19 C 10.329849 8.891765 8.888882 8.909373 9.277203 20 C 7.372238 5.318678 5.261180 4.931396 5.495153 21 C 8.340805 6.338559 6.491859 6.137535 6.787145 22 C 9.211609 7.410126 7.553899 7.334007 7.902594 23 C 9.215075 7.603512 7.587616 7.528098 7.942623 24 C 8.348030 6.779800 6.569651 6.589193 6.879333 25 C 7.383893 5.594625 5.322110 5.229821 5.568233 26 C 3.218320 2.512411 1.526217 2.538098 3.003517 27 C 3.605740 3.567757 2.533153 3.629263 3.682333 28 C 4.237385 4.702529 3.806446 4.778964 4.684987 29 C 4.539650 5.064377 4.351023 5.133805 5.126153 30 C 4.232514 4.383414 3.849072 4.427622 4.658840 31 C 3.575563 3.107889 2.562995 3.125091 3.625050 32 H 3.131892 4.461679 5.200904 6.636368 7.615712 33 H 1.080477 2.854921 3.538890 4.813009 5.838192 34 H 4.374653 2.655274 1.924543 2.488093 3.075891 35 H 4.872818 2.750070 2.166479 1.092112 2.154499 36 H 8.144700 5.732882 5.869244 4.953817 5.683904 37 H 8.578944 6.487873 6.781095 6.303473 7.067092 38 H 10.039252 8.262422 8.510272 8.263389 8.882995 39 H 8.601629 7.243052 6.914369 7.064446 7.216417 40 H 6.851501 5.129181 4.619220 4.608383 4.789573 41 H 3.912754 3.807848 2.725411 3.871172 3.833176 42 H 5.363140 6.108956 5.433877 6.185457 6.094015 43 H 4.887340 5.066490 4.698357 5.102195 5.371867 44 H 2.733731 1.090368 2.190344 2.807931 4.226852 45 H 3.309045 1.090314 2.180517 2.761889 4.198652 46 H 6.023371 4.220510 2.781778 2.169510 1.092032 47 H 6.795336 4.715394 3.510905 2.171532 1.092349 48 H 5.800465 4.242383 2.824858 2.173981 1.092277 16 17 18 19 20 16 C 0.000000 17 C 2.431310 0.000000 18 C 2.226558 1.365993 0.000000 19 C 7.734899 6.613665 5.702198 0.000000 20 C 3.596572 2.537511 1.474677 4.227603 0.000000 21 C 4.716936 3.034775 2.503547 3.719586 1.400249 22 C 5.972917 4.411629 3.775462 2.453550 2.420879 23 C 6.316444 5.202720 4.266768 1.435438 2.792165 24 C 5.538482 4.939349 3.764799 2.453797 2.421010 25 C 4.155868 3.756635 2.486852 3.720114 1.399861 26 C 3.866641 6.243139 5.748605 10.258997 6.749665 27 C 4.882218 7.240945 6.555059 10.498578 7.364216 28 C 6.137891 8.534806 7.909094 11.834440 8.745737 29 C 6.585737 8.991414 8.551400 12.879940 9.539372 30 C 5.874182 8.214114 7.955370 12.694236 9.079984 31 C 4.527781 6.848292 6.598245 11.451478 7.747382 32 H 6.812069 8.021266 7.118946 8.895959 7.198829 33 H 5.697768 7.609091 7.193420 11.234945 8.049733 34 H 2.453054 4.195360 3.175593 7.072122 3.772420 35 H 2.120049 4.267303 4.329116 9.790064 5.699088 36 H 3.489712 1.079779 2.208778 6.611397 2.940065 37 H 4.822892 2.753564 2.729224 4.584744 2.161136 38 H 6.859522 5.077131 4.648615 2.675366 3.403675 39 H 6.179925 5.875688 4.633381 2.675760 3.403980 40 H 3.778651 4.023022 2.686506 4.593609 2.150935 41 H 4.904139 7.143551 6.283615 9.740681 6.905712 42 H 7.650926 10.059222 9.629242 13.898600 10.611273 43 H 6.517775 8.773175 8.654885 13.585973 9.854573 44 H 3.356356 5.095721 4.951282 9.788016 6.059524 45 H 2.579438 3.930844 3.509010 8.030012 4.423358 46 H 2.771821 4.805832 4.202453 8.590615 5.102933 47 H 2.697429 4.501054 4.416727 9.468525 5.611713 48 H 3.440355 5.716480 5.412522 10.249769 6.538532 21 22 23 24 25 21 C 0.000000 22 C 1.385601 0.000000 23 C 2.407635 1.399689 0.000000 24 C 2.789237 2.426706 1.399143 0.000000 25 C 2.414395 2.789159 2.407571 1.386120 0.000000 26 C 8.005959 9.042546 8.998227 7.904932 6.702738 27 C 8.679051 9.581340 9.337896 8.132102 7.056909 28 C 10.062249 10.964645 10.698421 9.472483 8.421701 29 C 10.818423 11.820504 11.681153 10.510679 9.378399 30 C 10.293849 11.396473 11.419710 10.343339 9.121437 31 C 8.937352 10.064409 10.147823 9.122083 7.867778 32 H 7.957091 8.390710 8.114929 7.366039 6.877760 33 H 9.046889 10.005240 10.067576 9.182821 8.135376 34 H 5.091815 5.978466 5.818418 4.709330 3.526940 35 H 6.793381 8.061473 8.385728 7.534695 6.162446 36 H 2.942630 4.261977 5.272400 5.281504 4.281306 37 H 1.084398 2.133402 3.385691 3.873399 3.401978 38 H 2.146850 1.083862 2.157578 3.408482 3.872996 39 H 3.873211 3.408591 2.157019 1.083981 2.147638 40 H 3.395687 3.872711 3.390752 2.142443 1.083569 41 H 8.239235 9.026596 8.651216 7.392678 6.419324 42 H 11.896425 12.887362 12.720007 11.529888 10.419534 43 H 11.021437 12.176232 12.282826 11.252793 9.998153 44 H 6.996857 8.149201 8.469550 7.717625 6.493458 45 H 5.341693 6.429150 6.724700 6.024316 4.851558 46 H 6.461667 7.448825 7.319216 6.159556 4.928069 47 H 6.817030 7.974613 8.117519 7.145046 5.828674 48 H 7.844149 8.946298 8.938154 7.824768 6.542680 26 27 28 29 30 26 C 0.000000 27 C 1.393748 0.000000 28 C 2.405792 1.385308 0.000000 29 C 2.825208 2.428901 1.384949 0.000000 30 C 2.443018 2.785968 2.380735 1.390395 0.000000 31 C 1.394882 2.378962 2.720502 2.394065 1.384310 32 H 5.559926 5.492954 6.270486 7.037912 7.091337 33 H 3.049755 3.543404 3.918206 3.899780 3.446014 34 H 3.196774 3.609144 4.993485 5.876984 5.634940 35 H 2.758446 4.040149 4.998684 5.055734 4.099501 36 H 7.296788 8.316138 9.604964 10.031206 9.209427 37 H 8.304625 9.118427 10.487245 11.129040 10.480138 38 H 10.013872 10.597480 11.981664 12.807393 12.337641 39 H 8.131998 8.174735 9.462066 10.593065 10.567348 40 H 5.898313 6.137691 7.480751 8.486348 8.320405 41 H 2.146034 1.081634 2.145996 3.402901 3.867496 42 H 3.908187 3.404873 2.147690 1.083161 2.162227 43 H 3.410123 3.868862 3.377271 2.162207 1.083386 44 H 2.752628 3.992856 4.928408 4.987664 4.058994 45 H 3.461355 4.469144 5.690064 6.121639 5.430969 46 H 3.332388 3.678419 4.770656 5.476100 5.248266 47 H 4.010178 4.743007 5.666730 5.989932 5.425492 48 H 2.668753 3.205891 3.956672 4.270906 3.875572 31 32 33 34 35 31 C 0.000000 32 H 6.400032 0.000000 33 H 2.983929 4.162711 0.000000 34 H 4.434779 5.025119 4.939665 0.000000 35 H 2.823859 7.125637 4.718036 3.490945 0.000000 36 H 7.845951 8.835338 8.537923 5.235588 5.212376 37 H 9.101479 8.414865 9.218550 5.622296 6.806274 38 H 10.990939 9.137193 10.836983 6.999189 8.928244 39 H 9.422560 7.413902 9.462988 4.995952 8.072191 40 H 7.124758 6.524802 7.563152 2.752388 5.623858 41 H 3.367019 5.154838 4.126347 3.169552 4.522639 42 H 3.386795 7.796367 4.661781 6.930398 6.063019 43 H 2.135602 7.883902 3.961902 6.556511 4.572199 44 H 2.821634 5.160998 2.696265 3.633667 2.562676 45 H 4.113838 4.605327 3.796733 2.539839 3.070285 46 H 4.258926 7.389776 6.180096 2.647920 3.061401 47 H 4.432662 8.586445 6.758227 3.889100 2.512494 48 H 3.076729 7.833389 5.640755 3.742933 2.474021 36 37 38 39 40 36 H 0.000000 37 H 2.336595 0.000000 38 H 4.726899 2.457386 0.000000 39 H 6.291866 4.957339 4.303469 0.000000 40 H 4.747490 4.298099 4.956556 2.472112 0.000000 41 H 8.219288 8.790117 10.065047 7.332821 5.455401 42 H 11.095131 12.212110 13.878757 11.571508 9.507780 43 H 9.719439 11.124028 13.085634 11.529197 9.238642 44 H 5.985816 7.000234 8.945401 8.242317 6.075906 45 H 4.836365 5.447375 7.241164 6.598871 4.561253 46 H 5.816691 6.899147 8.475764 6.380815 4.040731 47 H 5.393021 7.007433 8.908431 7.556067 5.157873 48 H 6.714296 8.125850 9.936797 8.085811 5.700260 41 42 43 44 45 41 H 0.000000 42 H 4.287891 0.000000 43 H 4.950474 2.518494 0.000000 44 H 4.475667 5.984613 4.538791 0.000000 45 H 4.538506 7.176805 6.087521 1.771954 0.000000 46 H 3.518041 6.435973 6.082693 4.762079 4.411308 47 H 4.911889 6.909382 6.005911 4.906906 4.853005 48 H 3.563913 5.172137 4.573756 4.424124 4.756248 46 47 48 46 H 0.000000 47 H 1.775962 0.000000 48 H 1.774635 1.771162 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2319118 0.0729733 0.0655469 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.4767676570 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4343114493 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-13308.chk" B after Tr= 0.000003 0.000001 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 5.55D-15 for 3629. Iteration 1 A*A^-1 deviation from orthogonality is 2.95D-15 for 1331 711. Iteration 1 A^-1*A deviation from unit magnitude is 5.33D-15 for 3629. Iteration 1 A^-1*A deviation from orthogonality is 1.93D-15 for 3672 3560. Error on total polarization charges = 0.01037 SCF Done: E(RwB97XD) = -1794.99735037 A.U. after 2 cycles NFock= 2 Conv=0.81D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000013 0.000001937 0.000001146 2 9 0.000000416 0.000001868 0.000001224 3 9 -0.000001519 -0.000000522 -0.000000679 4 8 -0.000000392 -0.000000266 -0.000000327 5 7 0.000001589 -0.000000480 0.000000200 6 7 0.000001499 -0.000001304 -0.000000627 7 7 0.000002322 -0.000001353 -0.000000197 8 7 -0.000000285 0.000000330 0.000000460 9 7 0.000000022 -0.000003185 -0.000001967 10 6 0.000002061 -0.000001621 -0.000000791 11 6 0.000001717 -0.000000663 0.000000165 12 6 0.000001238 0.000000413 0.000000477 13 6 -0.000000108 0.000000421 0.000000232 14 6 -0.000000626 0.000001281 0.000000631 15 6 -0.000001725 0.000001371 0.000000442 16 6 -0.000000365 0.000001128 0.000000637 17 6 0.000000307 0.000001232 0.000000836 18 6 -0.000000002 0.000000417 0.000000178 19 6 -0.000000346 -0.000002323 -0.000001743 20 6 -0.000000067 -0.000000345 -0.000000229 21 6 0.000000428 -0.000000287 -0.000000075 22 6 0.000000516 -0.000001209 -0.000000529 23 6 0.000000050 -0.000001839 -0.000001046 24 6 -0.000000535 -0.000001696 -0.000001161 25 6 -0.000000588 -0.000001074 -0.000000791 26 6 -0.000000320 0.000000570 0.000000342 27 6 -0.000000833 -0.000000037 -0.000000186 28 6 -0.000001119 0.000000026 -0.000000289 29 6 -0.000000857 0.000000738 0.000000277 30 6 -0.000000323 0.000001334 0.000000799 31 6 -0.000000133 0.000001307 0.000000709 32 1 0.000002307 -0.000002433 -0.000000983 33 1 0.000001602 0.000000082 0.000000297 34 1 -0.000000440 -0.000000365 -0.000000325 35 1 -0.000000255 0.000001819 0.000001048 36 1 0.000000452 0.000001450 0.000001047 37 1 0.000000920 0.000000135 0.000000268 38 1 0.000000848 -0.000001136 -0.000000510 39 1 -0.000001021 -0.000002190 -0.000001649 40 1 -0.000000978 -0.000000897 -0.000000795 41 1 -0.000001066 -0.000000606 -0.000000624 42 1 -0.000001000 0.000000796 0.000000294 43 1 -0.000000074 0.000001900 0.000001189 44 1 0.000001384 0.000000863 0.000000861 45 1 0.000001171 0.000000215 0.000000427 46 1 -0.000001984 0.000000746 0.000000069 47 1 -0.000001997 0.000001943 0.000000747 48 1 -0.000001905 0.000001508 0.000000519 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003185 RMS 0.000001080 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000000304 RMS 0.000000070 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= -1.36D-11 DEPred=-9.51D-12 R= 1.43D+00 Trust test= 1.43D+00 RLast= 2.51D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 -1 0 ITU= 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 ITU= -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 -1 ITU= -1 0 -1 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 -1 0 0 -1 -1 ITU= -1 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 1 -1 0 Eigenvalues --- 0.00000 0.00001 0.00088 0.00236 0.00369 Eigenvalues --- 0.00552 0.00651 0.00784 0.01045 0.01269 Eigenvalues --- 0.01426 0.01577 0.01680 0.01753 0.01801 Eigenvalues --- 0.01958 0.01973 0.02061 0.02142 0.02159 Eigenvalues --- 0.02193 0.02213 0.02225 0.02263 0.02266 Eigenvalues --- 0.02376 0.02411 0.02611 0.02666 0.02859 Eigenvalues --- 0.02896 0.03139 0.03424 0.03859 0.04549 Eigenvalues --- 0.04637 0.04827 0.05226 0.05365 0.05418 Eigenvalues --- 0.05675 0.05893 0.06012 0.06454 0.06995 Eigenvalues --- 0.07534 0.08081 0.08682 0.09434 0.10909 Eigenvalues --- 0.11113 0.12321 0.12803 0.13392 0.14172 Eigenvalues --- 0.14392 0.14475 0.15071 0.15404 0.15491 Eigenvalues --- 0.15602 0.15814 0.15993 0.16080 0.16134 Eigenvalues --- 0.16481 0.18045 0.18661 0.19614 0.19943 Eigenvalues --- 0.20054 0.21475 0.21724 0.21800 0.22307 Eigenvalues --- 0.22430 0.22731 0.23559 0.24252 0.24422 Eigenvalues --- 0.24973 0.25588 0.26043 0.26697 0.27192 Eigenvalues --- 0.28328 0.28704 0.29370 0.29810 0.31051 Eigenvalues --- 0.31147 0.32824 0.33220 0.33761 0.34160 Eigenvalues --- 0.34362 0.34581 0.34683 0.34927 0.35079 Eigenvalues --- 0.35313 0.35476 0.35534 0.35632 0.35705 Eigenvalues --- 0.35853 0.35908 0.36245 0.36320 0.36803 Eigenvalues --- 0.37917 0.38461 0.39147 0.40119 0.40977 Eigenvalues --- 0.41614 0.42240 0.43852 0.43977 0.45139 Eigenvalues --- 0.45254 0.45978 0.46129 0.47261 0.48022 Eigenvalues --- 0.48352 0.49020 0.49636 0.50460 0.51170 Eigenvalues --- 0.52460 0.53383 0.54446 0.57619 0.58750 Eigenvalues --- 0.60046 0.68199 1.24921 Eigenvalue 1 is 1.13D-13 Eigenvector: D73 D75 D74 D76 D60 1 0.24438 0.24296 0.22671 0.22529 -0.21996 D57 D62 D54 D59 D61 1 -0.21744 -0.20824 -0.20645 -0.20571 -0.20474 Eigenvalue 2 is 1.42D-05 Eigenvector: D13 D16 D15 D67 D56 1 0.25398 0.23368 0.21978 -0.20890 -0.17540 D54 D65 A19 D55 D9 1 -0.17343 -0.16384 0.15808 -0.15593 -0.15527 En-DIIS/RFO-DIIS IScMMF= 0 using points: 145 144 143 142 141 RFO step: Lambda=-2.66577642D-12. DidBck=T Rises=F RFO-DIIS coefs: 0.31976 0.19183 0.49507 -0.00805 0.00139 Iteration 1 RMS(Cart)= 0.00003896 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27539 0.00000 0.00000 -0.00001 -0.00001 3.27538 R2 3.24657 0.00000 0.00000 0.00000 0.00000 3.24657 R3 2.55986 0.00000 0.00000 0.00001 0.00001 2.55986 R4 2.54146 0.00000 0.00000 0.00000 0.00000 2.54146 R5 2.65406 0.00000 0.00000 0.00000 0.00000 2.65406 R6 1.84110 0.00000 0.00000 -0.00001 -0.00001 1.84109 R7 2.55558 0.00000 0.00000 0.00000 0.00000 2.55559 R8 2.54013 0.00000 0.00000 0.00001 0.00001 2.54014 R9 2.73568 0.00000 0.00000 0.00000 0.00000 2.73568 R10 2.49454 0.00000 0.00000 0.00000 0.00000 2.49454 R11 2.56897 0.00000 0.00000 0.00000 0.00000 2.56896 R12 2.49730 0.00000 0.00000 0.00000 0.00000 2.49730 R13 2.46222 0.00000 0.00000 0.00001 0.00001 2.46223 R14 2.60716 0.00000 0.00000 0.00000 0.00000 2.60715 R15 2.19181 0.00000 0.00000 0.00000 0.00000 2.19181 R16 2.04249 0.00000 0.00000 0.00000 0.00000 2.04249 R17 2.04181 0.00000 0.00000 0.00001 0.00001 2.04182 R18 2.93579 0.00000 0.00000 -0.00002 -0.00002 2.93578 R19 2.06050 0.00000 0.00000 0.00001 0.00001 2.06050 R20 2.06040 0.00000 0.00000 0.00000 0.00000 2.06040 R21 2.95522 0.00000 0.00000 0.00000 0.00000 2.95523 R22 2.88413 0.00000 0.00000 0.00001 0.00001 2.88415 R23 2.90171 0.00000 0.00000 0.00000 0.00000 2.90171 R24 2.84683 0.00000 0.00000 0.00000 0.00000 2.84683 R25 2.06379 0.00000 0.00000 0.00000 0.00000 2.06380 R26 2.06364 0.00000 0.00000 0.00000 0.00000 2.06364 R27 2.06424 0.00000 0.00000 0.00000 0.00000 2.06424 R28 2.06410 0.00000 0.00000 0.00000 0.00000 2.06411 R29 2.58135 0.00000 0.00000 0.00000 0.00000 2.58135 R30 2.04049 0.00000 0.00000 0.00000 0.00000 2.04048 R31 2.78674 0.00000 0.00000 0.00000 0.00000 2.78674 R32 2.71258 0.00000 0.00000 0.00001 0.00001 2.71260 R33 2.64609 0.00000 0.00000 0.00000 0.00000 2.64608 R34 2.64535 0.00000 0.00000 0.00000 0.00000 2.64535 R35 2.61841 0.00000 0.00000 0.00000 0.00000 2.61840 R36 2.04922 0.00000 0.00000 0.00000 0.00000 2.04922 R37 2.64503 0.00000 0.00000 0.00000 0.00000 2.64503 R38 2.04820 0.00000 0.00000 0.00000 0.00000 2.04820 R39 2.64400 0.00000 0.00000 0.00001 0.00001 2.64400 R40 2.61939 0.00000 0.00000 0.00000 0.00000 2.61939 R41 2.04843 0.00000 0.00000 0.00000 0.00000 2.04843 R42 2.04765 0.00000 0.00000 0.00000 0.00000 2.04765 R43 2.63380 0.00000 0.00000 0.00000 0.00000 2.63381 R44 2.63594 0.00000 0.00000 0.00001 0.00001 2.63595 R45 2.61785 0.00000 0.00000 0.00000 0.00000 2.61785 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61717 0.00000 0.00000 0.00000 0.00000 2.61717 R48 2.62746 0.00000 0.00000 0.00000 0.00000 2.62746 R49 2.04688 0.00000 0.00000 0.00000 0.00000 2.04688 R50 2.61597 0.00000 0.00000 0.00001 0.00001 2.61597 R51 2.04730 0.00000 0.00000 0.00000 0.00000 2.04730 A1 1.56332 0.00000 0.00000 0.00000 0.00000 1.56332 A2 1.86063 0.00000 0.00000 -0.00001 -0.00001 1.86063 A3 1.91280 0.00000 0.00000 0.00000 0.00000 1.91280 A4 2.11298 0.00000 0.00000 0.00000 0.00000 2.11298 A5 2.25553 0.00000 0.00000 0.00000 0.00000 2.25554 A6 1.78838 0.00000 0.00000 0.00000 0.00000 1.78837 A7 1.78572 0.00000 0.00000 0.00000 0.00000 1.78572 A8 1.95767 0.00000 0.00000 -0.00001 -0.00001 1.95766 A9 2.00893 0.00000 0.00000 0.00000 0.00000 2.00894 A10 2.12277 0.00000 0.00000 -0.00001 -0.00001 2.12276 A11 2.15146 0.00000 0.00000 0.00000 0.00000 2.15146 A12 1.92894 0.00000 0.00000 -0.00001 -0.00001 1.92893 A13 2.14437 0.00000 0.00000 -0.00001 -0.00001 2.14436 A14 2.20985 0.00000 0.00000 0.00001 0.00001 2.20986 A15 1.95449 0.00000 0.00000 0.00001 0.00001 1.95450 A16 1.90065 0.00000 0.00000 0.00000 0.00000 1.90065 A17 1.86028 0.00000 0.00000 0.00000 0.00001 1.86028 A18 1.93134 0.00000 0.00000 0.00002 0.00002 1.93135 A19 1.91787 0.00000 0.00000 -0.00003 -0.00003 1.91784 A20 1.89709 0.00000 0.00000 0.00000 0.00000 1.89709 A21 1.91354 0.00000 0.00000 -0.00002 -0.00002 1.91352 A22 1.92945 0.00000 0.00000 0.00001 0.00001 1.92946 A23 1.86964 0.00000 0.00000 0.00000 0.00000 1.86964 A24 1.91501 0.00000 0.00000 0.00000 0.00000 1.91501 A25 1.90809 0.00000 0.00000 0.00001 0.00001 1.90810 A26 1.92754 0.00000 0.00000 0.00000 0.00000 1.92754 A27 1.94412 0.00000 0.00000 0.00000 0.00000 1.94413 A28 1.92663 0.00000 0.00000 0.00000 0.00000 1.92663 A29 1.88490 0.00000 0.00000 -0.00002 -0.00002 1.88488 A30 1.91484 0.00000 0.00000 0.00000 0.00000 1.91484 A31 1.90222 0.00000 0.00000 0.00000 0.00000 1.90223 A32 1.88994 0.00000 0.00000 0.00001 0.00001 1.88995 A33 1.92285 0.00000 0.00000 -0.00001 -0.00001 1.92284 A34 1.92531 0.00000 0.00000 0.00000 0.00000 1.92531 A35 1.92877 0.00000 0.00000 0.00000 0.00000 1.92877 A36 1.89867 0.00000 0.00000 0.00000 0.00000 1.89867 A37 1.89667 0.00000 0.00000 0.00000 0.00000 1.89667 A38 1.89083 0.00000 0.00000 0.00001 0.00001 1.89083 A39 1.98477 0.00000 0.00000 0.00000 0.00000 1.98478 A40 2.14638 0.00000 0.00000 0.00000 0.00000 2.14638 A41 2.15193 0.00000 0.00000 0.00000 0.00000 2.15193 A42 1.92595 0.00000 0.00000 0.00000 0.00000 1.92595 A43 2.10973 0.00000 0.00000 0.00000 0.00000 2.10973 A44 2.24729 0.00000 0.00000 0.00000 0.00000 2.24729 A45 1.99295 0.00000 0.00000 0.00000 0.00000 1.99295 A46 2.08175 0.00000 0.00000 -0.00001 -0.00001 2.08175 A47 2.20844 0.00000 0.00000 0.00000 0.00000 2.20844 A48 2.11336 0.00000 0.00000 0.00000 0.00000 2.11337 A49 2.09043 0.00000 0.00000 -0.00001 -0.00001 2.09042 A50 2.07939 0.00000 0.00000 0.00001 0.00001 2.07940 A51 2.10631 0.00000 0.00000 0.00000 0.00000 2.10630 A52 2.10029 0.00000 0.00000 0.00000 0.00000 2.10028 A53 2.07645 0.00000 0.00000 0.00000 0.00000 2.07645 A54 2.08794 0.00000 0.00000 0.00000 0.00000 2.08794 A55 2.09921 0.00000 0.00000 0.00000 0.00000 2.09922 A56 2.09599 0.00000 0.00000 0.00000 0.00000 2.09599 A57 2.09185 0.00000 0.00000 0.00001 0.00001 2.09186 A58 2.09286 0.00000 0.00000 -0.00001 -0.00001 2.09285 A59 2.09847 0.00000 0.00000 0.00001 0.00001 2.09848 A60 2.08788 0.00000 0.00000 -0.00001 -0.00001 2.08788 A61 2.09572 0.00000 0.00000 0.00000 0.00000 2.09571 A62 2.09958 0.00000 0.00000 0.00001 0.00001 2.09959 A63 2.10633 0.00000 0.00000 0.00000 0.00000 2.10633 A64 2.08526 0.00000 0.00000 0.00000 0.00000 2.08526 A65 2.09157 0.00000 0.00000 0.00000 0.00000 2.09158 A66 2.09924 0.00000 0.00000 0.00000 0.00000 2.09924 A67 2.13976 0.00000 0.00000 0.00001 0.00001 2.13977 A68 2.04377 0.00000 0.00000 -0.00001 -0.00001 2.04377 A69 2.09304 0.00000 0.00000 0.00000 0.00000 2.09304 A70 2.08884 0.00000 0.00000 0.00000 0.00000 2.08884 A71 2.10130 0.00000 0.00000 0.00000 0.00000 2.10130 A72 2.06891 0.00000 0.00000 0.00000 0.00000 2.06891 A73 2.07603 0.00000 0.00000 0.00000 0.00000 2.07603 A74 2.13824 0.00000 0.00000 0.00000 0.00000 2.13825 A75 2.06201 0.00000 0.00000 0.00000 0.00000 2.06201 A76 2.10255 0.00000 0.00000 0.00000 0.00000 2.10254 A77 2.11863 0.00000 0.00000 0.00000 0.00000 2.11863 A78 2.08163 0.00000 0.00000 0.00000 0.00000 2.08163 A79 2.11828 0.00000 0.00000 0.00000 0.00000 2.11828 A80 2.08327 0.00000 0.00000 0.00000 0.00000 2.08327 A81 2.08377 0.00000 0.00000 0.00001 0.00001 2.08377 A82 2.05169 0.00000 0.00000 -0.00001 -0.00001 2.05169 A83 2.14768 0.00000 0.00000 0.00000 0.00000 2.14768 A84 3.14150 0.00000 0.00000 0.00000 0.00000 3.14149 A85 3.14189 0.00000 0.00000 0.00002 0.00002 3.14191 D1 0.00025 0.00000 0.00000 0.00001 0.00001 0.00027 D2 3.12762 0.00000 0.00000 0.00000 0.00000 3.12761 D3 0.00807 0.00000 0.00000 -0.00001 -0.00001 0.00806 D4 -3.11309 0.00000 0.00000 -0.00001 -0.00001 -3.11310 D5 1.26434 0.00000 0.00000 0.00002 0.00002 1.26436 D6 -0.84910 0.00000 0.00000 0.00002 0.00002 -0.84908 D7 -2.95013 0.00000 0.00000 0.00002 0.00002 -2.95011 D8 0.00508 0.00000 0.00000 0.00001 0.00001 0.00509 D9 3.08667 0.00000 0.00000 0.00004 0.00004 3.08670 D10 -0.00609 0.00000 0.00000 0.00001 0.00001 -0.00608 D11 -3.14016 0.00000 0.00000 -0.00003 -0.00003 -3.14019 D12 -3.08131 0.00000 0.00000 -0.00002 -0.00002 -3.08133 D13 0.06780 0.00000 0.00000 -0.00006 -0.00006 0.06774 D14 -1.58267 0.00000 0.00000 -0.00002 -0.00002 -1.58268 D15 2.55889 0.00000 0.00000 -0.00005 -0.00005 2.55884 D16 0.51519 0.00000 0.00000 -0.00005 -0.00005 0.51514 D17 1.48592 0.00000 0.00000 0.00001 0.00001 1.48594 D18 -0.65570 0.00000 0.00000 -0.00002 -0.00002 -0.65572 D19 -2.69941 0.00000 0.00000 -0.00002 -0.00002 -2.69943 D20 -0.00262 0.00000 0.00000 -0.00003 -0.00003 -0.00265 D21 3.13200 0.00000 0.00000 0.00000 0.00000 3.13199 D22 -0.00086 0.00000 0.00000 0.00003 0.00003 -0.00083 D23 -3.13534 0.00000 0.00000 0.00000 0.00001 -3.13534 D24 0.00412 0.00000 0.00000 -0.00002 -0.00002 0.00410 D25 3.13784 0.00000 0.00000 0.00002 0.00002 3.13786 D26 -0.00852 0.00000 0.00000 -0.00002 -0.00002 -0.00854 D27 -3.13583 0.00000 0.00000 0.00000 0.00000 -3.13584 D28 0.01515 0.00000 0.00000 0.00001 0.00001 0.01516 D29 -3.13630 0.00000 0.00000 0.00001 0.00001 -3.13629 D30 0.95264 0.00000 0.00000 0.00000 0.00000 0.95265 D31 3.07478 0.00000 0.00000 0.00000 0.00000 3.07478 D32 -1.09210 0.00000 0.00000 0.00001 0.00000 -1.09209 D33 3.07675 0.00000 0.00000 0.00003 0.00002 3.07677 D34 -1.08430 0.00000 0.00000 0.00003 0.00002 -1.08428 D35 1.03201 0.00000 0.00000 0.00003 0.00003 1.03204 D36 -1.11129 0.00000 0.00000 0.00002 0.00001 -1.11127 D37 1.01085 0.00000 0.00000 0.00001 0.00001 1.01086 D38 3.12716 0.00000 0.00000 0.00002 0.00002 3.12718 D39 -1.04230 0.00000 0.00000 -0.00003 -0.00003 -1.04233 D40 1.08949 0.00000 0.00000 -0.00002 -0.00002 1.08947 D41 -3.13057 0.00000 0.00000 -0.00002 -0.00002 -3.13059 D42 3.12832 0.00000 0.00000 -0.00001 -0.00001 3.12831 D43 -1.02308 0.00000 0.00000 -0.00001 -0.00001 -1.02308 D44 1.04005 0.00000 0.00000 -0.00001 -0.00001 1.04004 D45 1.02375 0.00000 0.00000 -0.00002 -0.00002 1.02373 D46 -3.12765 0.00000 0.00000 -0.00002 -0.00002 -3.12766 D47 -1.06452 0.00000 0.00000 -0.00002 -0.00002 -1.06454 D48 -0.02880 0.00000 0.00000 -0.00001 -0.00001 -0.02882 D49 -3.13850 0.00000 0.00000 0.00001 0.00001 -3.13849 D50 2.04344 0.00000 0.00000 -0.00003 -0.00003 2.04341 D51 -1.06626 0.00000 0.00000 0.00000 0.00000 -1.06626 D52 -2.13105 0.00000 0.00000 -0.00002 -0.00002 -2.13107 D53 1.04244 0.00000 0.00000 0.00000 0.00000 1.04244 D54 1.00704 0.00000 0.00000 0.00003 0.00004 1.00707 D55 3.10351 0.00000 0.00000 0.00003 0.00003 3.10354 D56 -1.08917 0.00000 0.00000 0.00004 0.00004 -1.08913 D57 -1.13155 0.00000 0.00000 0.00003 0.00003 -1.13152 D58 0.96492 0.00000 0.00000 0.00003 0.00003 0.96494 D59 3.05543 0.00000 0.00000 0.00003 0.00003 3.05546 D60 3.08500 0.00000 0.00000 0.00002 0.00002 3.08502 D61 -1.10171 0.00000 0.00000 0.00001 0.00001 -1.10170 D62 0.98880 0.00000 0.00000 0.00002 0.00002 0.98882 D63 2.36969 0.00000 0.00000 0.00003 0.00004 2.36973 D64 -0.78749 0.00000 0.00000 0.00002 0.00002 -0.78747 D65 -1.76456 0.00000 0.00000 0.00004 0.00005 -1.76451 D66 1.36144 0.00000 0.00000 0.00003 0.00003 1.36147 D67 0.30966 0.00000 0.00000 0.00005 0.00005 0.30971 D68 -2.84752 0.00000 0.00000 0.00003 0.00004 -2.84748 D69 -0.01466 0.00000 0.00000 0.00000 0.00000 -0.01466 D70 3.13764 0.00000 0.00000 0.00000 0.00000 3.13764 D71 3.10445 0.00000 0.00000 0.00000 0.00000 3.10445 D72 -0.02644 0.00000 0.00000 0.00001 0.00001 -0.02643 D73 2.83198 0.00000 0.00000 0.00002 0.00002 2.83201 D74 -0.30739 0.00000 0.00000 0.00002 0.00002 -0.30738 D75 -0.32080 0.00000 0.00000 0.00002 0.00002 -0.32079 D76 2.82300 0.00000 0.00000 0.00001 0.00001 2.82302 D77 3.13259 0.00000 0.00000 0.00000 0.00000 3.13259 D78 -0.02754 0.00000 0.00000 -0.00002 -0.00002 -0.02756 D79 -0.01121 0.00000 0.00000 0.00001 0.00001 -0.01120 D80 3.11185 0.00000 0.00000 -0.00001 -0.00001 3.11183 D81 -3.13623 0.00000 0.00000 0.00000 0.00000 -3.13622 D82 -0.00115 0.00000 0.00000 0.00001 0.00001 -0.00113 D83 0.00754 0.00000 0.00000 0.00000 0.00000 0.00753 D84 -3.14057 0.00000 0.00000 0.00001 0.00001 -3.14056 D85 0.00728 0.00000 0.00000 0.00000 0.00000 0.00728 D86 3.13921 0.00000 0.00000 0.00000 0.00000 3.13920 D87 -3.11603 0.00000 0.00000 0.00002 0.00002 -3.11601 D88 0.01590 0.00000 0.00000 0.00002 0.00002 0.01592 D89 3.13798 0.00000 0.00000 -0.00002 -0.00002 3.13796 D90 0.00040 0.00000 0.00000 -0.00001 -0.00001 0.00039 D91 0.00603 0.00000 0.00000 -0.00002 -0.00002 0.00601 D92 -3.13155 0.00000 0.00000 -0.00001 -0.00001 -3.13155 D93 -3.14159 0.00000 0.00000 0.00003 0.00002 -3.14156 D94 0.00317 0.00000 0.00000 0.00000 0.00000 0.00317 D95 -0.00401 0.00000 0.00000 0.00002 0.00001 -0.00400 D96 3.14074 0.00000 0.00000 -0.00001 -0.00001 3.14073 D97 -0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00002 D98 -3.13507 0.00000 0.00000 -0.00002 -0.00002 -3.13509 D99 3.13841 0.00000 0.00000 0.00002 0.00002 3.13843 D100 0.00335 0.00000 0.00000 0.00001 0.00001 0.00336 D101 -3.10965 0.00000 0.00000 0.00001 0.00001 -3.10964 D102 0.02720 0.00000 0.00000 0.00002 0.00002 0.02722 D103 0.00176 0.00000 0.00000 -0.00001 -0.00001 0.00174 D104 3.13861 0.00000 0.00000 0.00000 0.00000 3.13861 D105 -0.02215 0.00000 0.00000 0.00000 0.00000 -0.02215 D106 3.10872 0.00000 0.00000 -0.00002 -0.00002 3.10870 D107 -3.13280 0.00000 0.00000 0.00002 0.00002 -3.13278 D108 -0.00193 0.00000 0.00000 0.00001 0.00001 -0.00193 D109 3.13917 0.00000 0.00000 0.00000 0.00000 3.13917 D110 -0.00043 0.00000 0.00000 0.00002 0.00002 -0.00041 D111 0.00235 0.00000 0.00000 -0.00001 -0.00001 0.00234 D112 -3.13725 0.00000 0.00000 0.00001 0.00001 -3.13724 D113 -3.14043 0.00000 0.00000 0.00001 0.00001 -3.14042 D114 0.00062 0.00000 0.00000 0.00001 0.00001 0.00063 D115 -0.00083 0.00000 0.00000 -0.00001 -0.00001 -0.00084 D116 3.14022 0.00000 0.00000 -0.00001 -0.00001 3.14021 D117 0.00069 0.00000 0.00000 0.00000 0.00000 0.00069 D118 3.14116 0.00000 0.00000 -0.00001 -0.00001 3.14116 D119 -3.14036 0.00000 0.00000 0.00000 0.00000 -3.14035 D120 0.00012 0.00000 0.00000 -0.00001 -0.00001 0.00011 D121 3.13176 0.00000 0.00000 -0.00002 -0.00002 3.13175 D122 0.00071 0.00000 0.00000 0.00000 0.00000 0.00071 D123 -0.00873 0.00000 0.00000 -0.00001 -0.00001 -0.00874 D124 -3.13978 0.00000 0.00000 0.00001 0.00001 -3.13977 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000169 0.000006 NO RMS Displacement 0.000039 0.000004 NO Predicted change in Energy=-1.089175D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992935 7.927641 6.677241 2 9 0 -2.007022 10.812368 2.835621 3 9 0 2.412050 9.469416 -0.000091 4 8 0 1.072961 8.393423 4.471228 5 7 0 1.117276 11.169668 5.084437 6 7 0 2.151779 10.906517 5.914755 7 7 0 2.699687 12.550823 4.462397 8 7 0 -0.511400 7.358190 6.486232 9 7 0 3.789879 4.281970 11.978544 10 6 0 3.071521 11.759307 5.503219 11 6 0 1.464104 12.145294 4.227293 12 6 0 -0.104874 10.396129 5.145313 13 6 0 -0.064501 9.169016 4.193437 14 6 0 -1.365231 8.319460 4.372176 15 6 0 -1.373840 7.104267 3.433535 16 6 0 -1.499412 7.859310 5.800368 17 6 0 -2.209286 7.235620 8.040531 18 6 0 -0.890963 7.007093 7.765328 19 6 0 2.997917 4.744311 11.268400 20 6 0 0.109681 6.428980 8.681393 21 6 0 -0.108413 6.398407 10.064214 22 6 0 0.832822 5.843581 10.916346 23 6 0 2.017537 5.316209 10.389599 24 6 0 2.251315 5.348998 9.010512 25 6 0 1.300618 5.902661 8.167327 26 6 0 0.062443 9.652367 2.751349 27 6 0 1.187976 9.325437 1.997139 28 6 0 1.313268 9.799654 0.701571 29 6 0 0.352969 10.600255 0.105801 30 6 0 -0.775576 10.932577 0.846840 31 6 0 -0.899267 10.457743 2.141272 32 1 0 4.042588 11.816634 5.974336 33 1 0 0.794646 12.524672 3.468779 34 1 0 0.904639 7.946523 5.320425 35 1 0 -2.219811 8.957087 4.135873 36 1 0 -2.757800 7.021990 8.945744 37 1 0 -1.011604 6.825496 10.485831 38 1 0 0.658229 5.825386 11.985900 39 1 0 3.170062 4.940565 8.605413 40 1 0 1.475445 5.924377 7.098175 41 1 0 1.961278 8.705411 2.430154 42 1 0 0.485493 10.953789 -0.909426 43 1 0 -1.558887 11.555867 0.432520 44 1 0 -0.946202 11.045175 4.900740 45 1 0 -0.210260 10.061391 6.177609 46 1 0 -0.494691 6.482319 3.614663 47 1 0 -2.270471 6.502945 3.599934 48 1 0 -1.365097 7.426690 2.389964 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.904255 0.000000 3 F 8.727982 5.419684 0.000000 4 O 4.649188 4.244149 4.789949 0.000000 5 N 5.471891 3.866016 5.515407 2.843505 0.000000 6 N 5.993593 5.175477 6.092487 3.092452 1.352358 7 N 7.660632 5.274631 5.430617 4.464335 2.190559 8 N 2.553189 5.243586 7.421335 2.764443 4.375497 9 N 9.348866 12.642912 13.126146 8.980283 10.105043 10 C 7.268948 5.814153 5.997076 4.048261 2.083777 11 C 6.607270 3.970159 5.092121 3.780083 1.344184 12 C 4.096477 3.020944 5.802489 2.419197 1.447660 13 C 4.035593 2.884035 4.879469 1.404469 2.488591 14 C 2.848906 2.997914 5.891262 2.441324 3.846277 15 C 3.717666 3.808995 5.631756 2.953907 5.045654 16 C 1.733259 4.215204 7.178948 2.944315 4.279962 17 C 1.718010 6.318633 9.539297 4.985336 5.939801 18 C 2.539611 6.326746 8.790600 4.077990 5.342960 19 C 8.191620 11.531804 12.233100 7.951290 9.113913 20 C 3.986080 7.607074 9.482263 4.744727 6.035517 21 C 4.704318 8.679881 10.820076 6.054521 7.004671 22 C 6.078630 9.902105 11.610738 6.935338 7.903119 23 C 6.760622 10.171894 11.196000 6.737105 7.950987 24 C 6.292512 9.279608 9.909320 5.591255 7.111983 25 C 4.975490 7.966982 8.981299 4.462832 6.105669 26 C 5.265229 2.373898 3.622781 2.358828 2.976269 27 C 6.429401 3.622434 2.346915 2.646317 3.596887 28 C 7.599765 4.074811 1.344882 4.030576 4.596180 29 C 7.843580 3.614756 2.351557 4.944234 5.069044 30 C 6.923864 2.342255 3.608198 4.795892 4.647186 31 C 5.599988 1.354622 4.065347 3.685077 3.638063 32 H 8.069505 6.888967 6.622828 4.774556 3.125369 33 H 6.765551 3.343982 4.897309 4.260232 2.133184 34 H 4.127031 4.781746 5.735798 0.974262 3.238760 35 H 2.848864 2.275523 6.230795 3.357459 4.114783 36 H 2.453895 7.229401 10.618154 6.047880 6.865067 37 H 4.432354 8.683993 11.343116 6.555857 7.251139 38 H 6.777340 10.756448 12.649854 7.952176 8.740839 39 H 7.114984 9.724751 9.753962 5.780272 7.443986 40 H 4.914943 7.361345 7.989362 3.627538 5.629964 41 H 6.571673 4.511217 2.587081 2.247760 3.718887 42 H 8.877755 4.500890 2.596512 5.987657 6.030933 43 H 7.363223 2.555095 4.506525 5.765313 5.380644 44 H 4.130869 2.333293 6.146464 3.360549 2.075376 45 H 3.542005 3.867972 6.737278 2.709337 2.045886 46 H 4.208273 4.652245 5.517094 2.616019 5.170098 47 H 3.467208 4.384600 6.609549 3.938477 5.954736 48 H 4.613192 3.474693 4.914461 3.348188 5.237580 6 7 8 9 10 6 N 0.000000 7 N 2.261259 0.000000 8 N 4.473224 6.431984 0.000000 9 N 9.128939 11.227418 7.624278 0.000000 10 C 1.320052 1.359437 5.759641 9.917482 0.000000 11 C 2.203404 1.321512 5.649936 11.283748 2.088244 12 C 2.438241 3.602033 3.345504 9.962182 3.475030 13 C 3.300567 4.376036 2.955625 9.967315 4.273145 14 C 4.630526 5.868231 2.474328 10.036599 5.726830 15 C 5.748352 6.878746 3.182332 10.375285 6.761229 16 C 4.757073 6.436838 1.302957 8.885033 6.015953 17 C 6.083855 8.071706 2.305143 7.760282 7.401933 18 C 5.280947 7.384786 1.379646 6.862053 6.588016 19 C 8.206720 10.361093 6.482037 1.159857 9.080358 20 C 5.645599 7.873057 2.463312 5.387459 6.876458 21 C 6.530661 8.781685 3.726330 4.831216 7.723594 22 C 7.238017 9.493458 4.871025 3.508714 8.325235 23 C 7.161968 9.377457 5.079516 2.595302 8.154821 24 C 6.362360 8.529517 4.247521 3.509266 7.352951 25 C 5.553119 7.738344 2.868459 4.832022 6.673370 26 C 3.993164 4.275955 4.420621 11.308230 4.589830 27 C 4.333180 4.331960 5.187475 11.481938 4.665197 28 C 5.394955 4.861574 6.538536 12.796428 5.476086 29 C 6.088798 5.318997 7.208884 13.881466 6.153539 30 C 5.852679 5.269576 6.681974 13.747320 6.096352 31 C 4.873341 4.766663 5.351293 12.525980 5.363200 32 H 2.099291 2.151366 6.393635 9.637715 1.080837 33 H 3.231568 2.148753 6.123994 12.220051 3.147839 34 H 3.266520 5.015774 1.926241 8.129213 4.389318 35 H 5.106418 6.101067 3.316524 10.930718 6.141683 36 H 6.955603 8.969535 3.347917 7.718658 8.262817 37 H 6.896119 9.101363 4.065804 5.634887 8.114236 38 H 8.056512 10.295735 5.827853 3.491334 9.113756 39 H 6.623377 8.677665 4.887638 3.492268 7.491900 40 H 5.165232 7.235736 2.525440 5.645538 6.256017 41 H 4.125967 4.411627 4.937703 10.680935 4.472432 42 H 7.024827 6.025750 8.283591 14.883948 6.961208 43 H 6.651736 5.946873 7.440776 14.657065 6.869793 44 H 3.262658 3.968833 4.036916 10.875050 4.124932 45 H 2.522411 4.196071 2.737377 9.113379 3.756036 46 H 5.645153 6.910097 3.002222 9.651610 6.643125 47 H 6.656286 7.875478 3.486616 10.576468 7.732317 48 H 6.074682 6.861063 4.184842 11.331545 6.938840 11 12 13 14 15 11 C 0.000000 12 C 2.522703 0.000000 13 C 3.346043 1.553545 0.000000 14 C 4.760581 2.549273 1.563839 0.000000 15 C 5.839172 3.921328 2.560275 1.535518 0.000000 16 C 5.443036 2.968043 2.521215 1.506478 2.487521 17 C 7.220766 4.774898 4.810224 3.917137 4.683977 18 C 6.668218 4.355224 4.256214 3.668885 4.359707 19 C 10.329778 8.891712 8.888843 8.909358 9.277217 20 C 7.372225 5.318662 5.261168 4.931392 5.495167 21 C 8.340812 6.338562 6.491858 6.137535 6.787153 22 C 9.211598 7.410114 7.553888 7.334002 7.902604 23 C 9.215025 7.603469 7.587584 7.528082 7.942633 24 C 8.347964 6.779743 6.569608 6.589174 6.879345 25 C 7.383838 5.594571 5.322070 5.229803 5.568247 26 C 3.218346 2.512417 1.526224 2.538104 3.003514 27 C 3.605749 3.567750 2.533158 3.629278 3.682354 28 C 4.237392 4.702526 3.806452 4.778982 4.685006 29 C 4.539654 5.064382 4.351033 5.133828 5.126169 30 C 4.232531 4.383434 3.849089 4.427648 4.658849 31 C 3.575589 3.107912 2.563012 3.125109 3.625047 32 H 3.131893 4.461676 5.200929 6.636388 7.615757 33 H 1.080484 2.854925 3.538882 4.813003 5.838181 34 H 4.374656 2.655249 1.924532 2.488085 3.075908 35 H 4.872807 2.750050 2.166469 1.092115 2.154504 36 H 8.144722 5.732897 5.869242 4.953807 5.683886 37 H 8.578966 6.487889 6.781100 6.303472 7.067094 38 H 10.039255 8.262423 8.510269 8.263388 8.883005 39 H 8.601531 7.242974 6.914314 7.064426 7.216438 40 H 6.851415 5.129097 4.619158 4.608355 4.789588 41 H 3.912759 3.807834 2.725413 3.871184 3.833203 42 H 5.363138 6.108960 5.433886 6.185482 6.094034 43 H 4.887351 5.066514 4.698376 5.102227 5.371878 44 H 2.733746 1.090372 2.190353 2.807933 4.226857 45 H 3.309059 1.090316 2.180485 2.761860 4.198624 46 H 6.023411 4.220516 2.781796 2.169506 1.092030 47 H 6.795346 4.715389 3.510910 2.171530 1.092349 48 H 5.800463 4.242367 2.824848 2.173983 1.092279 16 17 18 19 20 16 C 0.000000 17 C 2.431304 0.000000 18 C 2.226555 1.365992 0.000000 19 C 7.734892 6.613677 5.702200 0.000000 20 C 3.596571 2.537514 1.474679 4.227603 0.000000 21 C 4.716937 3.034779 2.503550 3.719595 1.400248 22 C 5.972915 4.411633 3.775462 2.453563 2.420876 23 C 6.316433 5.202719 4.266763 1.435445 2.792157 24 C 5.538469 4.939349 3.764794 2.453797 2.421007 25 C 4.155856 3.756632 2.486846 3.720114 1.399860 26 C 3.866647 6.243145 5.748603 10.258956 6.749657 27 C 4.882226 7.240947 6.555052 10.498518 7.364200 28 C 6.137901 8.534810 7.909089 11.834374 8.745720 29 C 6.585756 8.991432 8.551405 12.879885 9.539365 30 C 5.874211 8.214147 7.955389 12.694204 9.079994 31 C 4.527804 6.848319 6.598261 11.451454 7.747392 32 H 6.812080 8.021270 7.118937 8.895853 7.198801 33 H 5.697772 7.609112 7.193419 11.234879 8.049719 34 H 2.453041 4.195341 3.175573 7.072085 3.772400 35 H 2.120055 4.267307 4.329117 9.790052 5.699089 36 H 3.489704 1.079776 2.208774 6.611417 2.940066 37 H 4.822892 2.753568 2.729225 4.584758 2.161135 38 H 6.859523 5.077139 4.648619 2.675382 3.403674 39 H 6.179914 5.875691 4.633380 2.675752 3.403981 40 H 3.778629 4.023013 2.686495 4.593610 2.150933 41 H 4.904141 7.143543 6.283601 9.740612 6.905689 42 H 7.650947 10.059242 9.629247 13.898537 10.611265 43 H 6.517811 8.773220 8.654914 13.585951 9.854593 44 H 3.356353 5.095721 4.951264 9.787954 6.059495 45 H 2.579415 3.930848 3.508981 8.029938 4.423315 46 H 2.771801 4.805789 4.202433 8.590615 5.102927 47 H 2.697438 4.501050 4.416754 9.468584 5.611757 48 H 3.440357 5.716473 5.412522 10.249764 6.538537 21 22 23 24 25 21 C 0.000000 22 C 1.385599 0.000000 23 C 2.407632 1.399691 0.000000 24 C 2.789241 2.426714 1.399146 0.000000 25 C 2.414397 2.789163 2.407569 1.386120 0.000000 26 C 8.005963 9.042539 8.998195 7.904888 6.702700 27 C 8.679045 9.581321 9.337851 8.132045 7.056863 28 C 10.062243 10.964624 10.698372 9.472421 8.421652 29 C 10.818428 11.820495 11.681114 10.510627 9.378359 30 C 10.293871 11.396482 11.419690 10.343305 9.121413 31 C 8.937374 10.064420 10.147808 9.122055 7.867757 32 H 7.957078 8.390675 8.114857 7.365958 6.877695 33 H 9.046899 10.005233 10.067529 9.182754 8.135317 34 H 5.091804 5.978450 5.818386 4.709290 3.526900 35 H 6.793385 8.061471 8.385714 7.534678 6.162432 36 H 2.942632 4.261982 5.272405 5.281509 4.281307 37 H 1.084398 2.133403 3.385691 3.873403 3.401978 38 H 2.146851 1.083863 2.157581 3.408490 3.873000 39 H 3.873216 3.408598 2.157021 1.083983 2.147643 40 H 3.395688 3.872715 3.390752 2.142444 1.083569 41 H 8.239221 9.026569 8.651163 7.392614 6.419271 42 H 11.896428 12.887349 12.719962 11.529830 10.419490 43 H 11.021470 12.176252 12.282816 11.252768 9.998137 44 H 6.996842 8.149173 8.469496 7.717562 6.493400 45 H 5.341678 6.429120 6.724634 6.024229 4.851471 46 H 6.461653 7.448816 7.319211 6.159557 4.928072 47 H 6.817062 7.974652 8.117567 7.145103 5.828730 48 H 7.844153 8.946299 8.938148 7.824761 6.542677 26 27 28 29 30 26 C 0.000000 27 C 1.393751 0.000000 28 C 2.405794 1.385307 0.000000 29 C 2.825212 2.428900 1.384946 0.000000 30 C 2.443025 2.785969 2.380732 1.390392 0.000000 31 C 1.394887 2.378965 2.720502 2.394065 1.384313 32 H 5.559969 5.492992 6.270522 7.037937 7.091366 33 H 3.049748 3.543379 3.918180 3.899754 3.446002 34 H 3.196771 3.609143 4.993484 5.876983 5.634945 35 H 2.758442 4.040158 4.998699 5.055757 4.099526 36 H 7.296792 8.316137 9.604967 10.031224 9.209460 37 H 8.304636 9.118429 10.487249 11.129056 10.480171 38 H 10.013874 10.597468 11.981651 12.807392 12.337660 39 H 8.131939 8.174660 9.461985 10.592993 10.567295 40 H 5.898252 6.137623 7.480683 8.486288 8.320358 41 H 2.146035 1.081633 2.145992 3.402896 3.867496 42 H 3.908190 3.404869 2.147685 1.083160 2.162225 43 H 3.410131 3.868864 3.377269 2.162205 1.083386 44 H 2.752665 3.992883 4.928443 4.987709 4.059052 45 H 3.461347 4.469118 5.690046 6.121637 5.430989 46 H 3.332403 3.678461 4.770695 5.476133 5.248289 47 H 4.010167 4.743024 5.666744 5.989938 5.425485 48 H 2.668727 3.205891 3.956674 4.270909 3.875566 31 32 33 34 35 31 C 0.000000 32 H 6.400070 0.000000 33 H 2.983925 4.162722 0.000000 34 H 4.434784 5.025145 4.939649 0.000000 35 H 2.823869 7.125630 4.718011 3.490930 0.000000 36 H 7.845978 8.835336 8.537946 5.235567 5.212379 37 H 9.101511 8.414862 9.218577 5.622287 6.806278 38 H 10.990961 9.137168 10.836991 6.999178 8.928247 39 H 9.422516 7.413784 9.462890 4.995906 8.072173 40 H 7.124714 6.524716 7.563061 2.752324 5.623832 41 H 3.367022 5.154880 4.126321 3.169553 4.522646 42 H 3.386796 7.796384 4.661752 6.930395 6.063047 43 H 2.135605 7.883923 3.961890 6.556519 4.572232 44 H 2.821691 5.160987 2.696289 3.633647 2.562657 45 H 4.113859 4.605313 3.796754 2.539770 3.070256 46 H 4.258939 7.389849 6.180105 2.647950 3.061401 47 H 4.432643 8.586489 6.758205 3.889130 2.512491 48 H 3.076707 7.833415 5.640722 3.742930 2.474034 36 37 38 39 40 36 H 0.000000 37 H 2.336596 0.000000 38 H 4.726909 2.457391 0.000000 39 H 6.291876 4.957345 4.303475 0.000000 40 H 4.747487 4.298097 4.956560 2.472120 0.000000 41 H 8.219277 8.790110 10.065027 7.332739 5.455328 42 H 11.095151 12.212125 13.878753 11.571428 9.507716 43 H 9.719486 11.124073 13.085664 11.529153 9.238604 44 H 5.985813 7.000229 8.945383 8.242238 6.075826 45 H 4.836372 5.447380 7.241151 6.598763 4.561132 46 H 5.816643 6.899125 8.475753 6.380831 4.040742 47 H 5.393012 7.007451 8.908467 7.556140 5.157938 48 H 6.714287 8.125851 9.936800 8.085808 5.700252 41 42 43 44 45 41 H 0.000000 42 H 4.287883 0.000000 43 H 4.950474 2.518493 0.000000 44 H 4.475682 5.984659 4.538853 0.000000 45 H 4.538466 7.176803 6.087553 1.771957 0.000000 46 H 3.518093 6.436007 6.082716 4.762091 4.411276 47 H 4.911918 6.909391 6.005904 4.906897 4.852981 48 H 3.563918 5.172145 4.573756 4.424127 4.756212 46 47 48 46 H 0.000000 47 H 1.775962 0.000000 48 H 1.774636 1.771168 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2319092 0.0729738 0.0655471 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.4756489670 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4331927680 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-13308.chk" B after Tr= 0.000044 -0.000012 0.000007 Rot= 1.000000 0.000000 0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 1.20D-14 for 3659. Iteration 1 A*A^-1 deviation from orthogonality is 2.35D-15 for 3671 3559. Iteration 1 A^-1*A deviation from unit magnitude is 1.20D-14 for 3659. Iteration 1 A^-1*A deviation from orthogonality is 2.68D-15 for 2369 82. Error on total polarization charges = 0.01037 SCF Done: E(RwB97XD) = -1794.99735037 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 0.000000597 0.000002862 0.000001783 2 9 0.000002899 -0.000000475 0.000001110 3 9 -0.000000064 -0.000001501 -0.000001582 4 8 0.000000427 -0.000000240 -0.000007047 5 7 0.000001387 0.000001504 -0.000001901 6 7 -0.000001843 0.000001508 0.000000759 7 7 0.000001653 0.000003630 -0.000000409 8 7 -0.000006798 0.000004764 -0.000002747 9 7 0.000003301 -0.000004223 0.000000599 10 6 0.000005472 -0.000005309 -0.000001752 11 6 -0.000002060 -0.000006776 -0.000000908 12 6 -0.000002166 0.000001958 0.000003038 13 6 -0.000000392 0.000000588 -0.000005665 14 6 0.000000234 0.000004084 -0.000001851 15 6 -0.000002353 0.000003749 0.000000714 16 6 0.000003827 -0.000001924 0.000001265 17 6 0.000000592 0.000001269 0.000000784 18 6 0.000001491 -0.000001184 0.000002210 19 6 -0.000008292 -0.000000151 -0.000006321 20 6 -0.000002690 0.000000104 -0.000001928 21 6 -0.000000076 0.000001474 -0.000000733 22 6 0.000003568 -0.000002738 -0.000000067 23 6 0.000003821 -0.000003536 -0.000000170 24 6 0.000000085 0.000000191 0.000002380 25 6 0.000000496 -0.000001901 -0.000001554 26 6 -0.000000980 0.000003463 0.000000166 27 6 -0.000004083 -0.000000861 0.000000815 28 6 -0.000000196 0.000000930 0.000001203 29 6 -0.000001288 0.000000513 -0.000001393 30 6 -0.000001462 0.000000829 0.000003980 31 6 0.000000825 0.000001590 0.000002300 32 1 0.000002592 -0.000002024 -0.000001442 33 1 0.000005067 -0.000000433 0.000004369 34 1 -0.000000236 -0.000003458 0.000004731 35 1 -0.000000193 0.000000086 0.000001698 36 1 -0.000000450 0.000000854 0.000002543 37 1 0.000000831 -0.000000761 0.000000360 38 1 0.000001200 -0.000000850 -0.000001020 39 1 -0.000002218 -0.000002496 -0.000001694 40 1 -0.000001129 -0.000001455 -0.000000463 41 1 -0.000000208 -0.000001159 0.000000107 42 1 -0.000001163 0.000001257 -0.000000360 43 1 -0.000000018 0.000001556 0.000001493 44 1 0.000003094 -0.000000546 0.000000291 45 1 0.000001639 0.000003112 0.000000671 46 1 -0.000000745 -0.000000463 -0.000000163 47 1 -0.000001722 0.000001770 0.000000293 48 1 -0.000002273 0.000000819 0.000001508 ------------------------------------------------------------------- Cartesian Forces: Max 0.000008292 RMS 0.000002449 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000006032 RMS 0.000001377 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= 1.11D-09 DEPred=-1.09D-11 R=-1.02D+02 Trust test=-1.02D+02 RLast= 2.38D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 -1 ITU= 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 ITU= -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 ITU= -1 -1 0 -1 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 -1 0 0 -1 ITU= -1 -1 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 1 -1 Eigenvalues --- 0.00000 0.00002 0.00151 0.00290 0.00373 Eigenvalues --- 0.00479 0.00640 0.00852 0.01037 0.01272 Eigenvalues --- 0.01368 0.01564 0.01602 0.01657 0.01792 Eigenvalues --- 0.01934 0.01997 0.02034 0.02111 0.02121 Eigenvalues --- 0.02185 0.02194 0.02216 0.02239 0.02262 Eigenvalues --- 0.02322 0.02356 0.02424 0.02612 0.02757 Eigenvalues --- 0.02884 0.03046 0.03299 0.03742 0.04143 Eigenvalues --- 0.04550 0.04830 0.05143 0.05324 0.05368 Eigenvalues --- 0.05516 0.05724 0.06076 0.06202 0.06480 Eigenvalues --- 0.07274 0.07342 0.08513 0.09050 0.09696 Eigenvalues --- 0.10434 0.12042 0.12488 0.13130 0.14066 Eigenvalues --- 0.14586 0.14788 0.15053 0.15345 0.15512 Eigenvalues --- 0.15612 0.15889 0.16005 0.16077 0.16131 Eigenvalues --- 0.17051 0.17913 0.18141 0.19938 0.20213 Eigenvalues --- 0.20601 0.21003 0.21577 0.21678 0.22232 Eigenvalues --- 0.22270 0.22846 0.23397 0.23816 0.24308 Eigenvalues --- 0.24546 0.24600 0.24735 0.26322 0.26631 Eigenvalues --- 0.28042 0.28980 0.29197 0.29823 0.30355 Eigenvalues --- 0.31408 0.32431 0.32662 0.33463 0.34069 Eigenvalues --- 0.34408 0.34614 0.34742 0.34803 0.35229 Eigenvalues --- 0.35276 0.35472 0.35545 0.35585 0.35737 Eigenvalues --- 0.35792 0.35802 0.36255 0.36494 0.37168 Eigenvalues --- 0.37311 0.38149 0.38503 0.39501 0.40521 Eigenvalues --- 0.41459 0.42305 0.43057 0.43425 0.44598 Eigenvalues --- 0.44906 0.45310 0.46043 0.46555 0.47472 Eigenvalues --- 0.48220 0.48391 0.48555 0.49919 0.50050 Eigenvalues --- 0.50673 0.53166 0.54470 0.55549 0.58198 Eigenvalues --- 0.59299 0.64786 1.25248 Eigenvalue 1 is 2.68D-12 Eigenvector: D60 D57 D62 D54 D59 1 -0.25535 -0.24532 -0.24229 -0.23333 -0.23226 D61 D58 D56 D55 D16 1 -0.23225 -0.22223 -0.22026 -0.21023 -0.16488 Eigenvalue 2 is 1.63D-05 Eigenvector: D15 D16 D14 D75 D73 1 -0.34150 -0.32348 -0.29840 0.25334 0.23253 D18 D76 D19 D74 D17 1 -0.22992 0.21719 -0.21191 0.19638 -0.18682 En-DIIS/RFO-DIIS IScMMF= 0 using points: 146 145 144 143 142 RFO step: Lambda=-8.52467891D-10. DidBck=T Rises=F RFO-DIIS coefs: 0.00427 0.27652 0.31105 0.36977 0.03839 Iteration 1 RMS(Cart)= 0.00003890 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27538 0.00000 0.00001 0.00000 0.00001 3.27539 R2 3.24657 0.00000 0.00000 0.00000 0.00000 3.24657 R3 2.55986 0.00000 -0.00001 0.00000 -0.00001 2.55986 R4 2.54146 0.00000 0.00000 0.00000 0.00000 2.54146 R5 2.65406 0.00000 0.00000 0.00000 0.00000 2.65406 R6 1.84109 0.00001 0.00001 0.00000 0.00001 1.84110 R7 2.55559 0.00000 0.00000 0.00000 0.00000 2.55558 R8 2.54014 0.00000 -0.00001 0.00000 -0.00001 2.54013 R9 2.73568 0.00000 0.00000 0.00000 0.00000 2.73568 R10 2.49454 0.00000 0.00000 0.00000 0.00000 2.49454 R11 2.56896 0.00000 0.00000 0.00000 0.00000 2.56897 R12 2.49730 0.00000 0.00000 0.00000 0.00000 2.49730 R13 2.46223 -0.00001 -0.00001 0.00000 -0.00001 2.46222 R14 2.60715 0.00000 0.00000 0.00000 0.00000 2.60716 R15 2.19181 0.00000 0.00000 0.00000 0.00000 2.19181 R16 2.04249 0.00000 0.00000 0.00000 0.00000 2.04249 R17 2.04182 -0.00001 -0.00001 0.00000 -0.00001 2.04181 R18 2.93578 0.00000 0.00002 0.00000 0.00002 2.93579 R19 2.06050 0.00000 -0.00001 0.00000 -0.00001 2.06050 R20 2.06040 0.00000 0.00000 0.00000 0.00000 2.06040 R21 2.95523 0.00000 0.00000 0.00000 0.00000 2.95522 R22 2.88415 0.00000 -0.00001 0.00000 -0.00001 2.88413 R23 2.90171 0.00000 0.00000 0.00000 0.00000 2.90171 R24 2.84683 0.00000 0.00000 0.00000 0.00000 2.84683 R25 2.06380 0.00000 0.00000 0.00000 0.00000 2.06379 R26 2.06364 0.00000 0.00000 0.00000 0.00000 2.06364 R27 2.06424 0.00000 0.00000 0.00000 0.00000 2.06424 R28 2.06411 0.00000 0.00000 0.00000 0.00000 2.06410 R29 2.58135 0.00000 0.00000 0.00000 0.00000 2.58135 R30 2.04048 0.00000 0.00000 0.00000 0.00000 2.04049 R31 2.78674 0.00000 0.00000 0.00000 0.00000 2.78674 R32 2.71260 -0.00001 -0.00001 0.00000 -0.00001 2.71259 R33 2.64608 0.00000 0.00000 0.00000 0.00000 2.64609 R34 2.64535 0.00000 0.00000 0.00000 0.00000 2.64536 R35 2.61840 0.00000 0.00000 0.00000 0.00000 2.61841 R36 2.04922 0.00000 0.00000 0.00000 0.00000 2.04922 R37 2.64503 0.00000 0.00000 0.00000 0.00000 2.64503 R38 2.04820 0.00000 0.00000 0.00000 0.00000 2.04820 R39 2.64400 0.00000 -0.00001 0.00000 -0.00001 2.64400 R40 2.61939 0.00000 0.00000 0.00000 0.00000 2.61939 R41 2.04843 0.00000 0.00000 0.00000 0.00000 2.04843 R42 2.04765 0.00000 0.00000 0.00000 0.00000 2.04765 R43 2.63381 0.00000 0.00000 0.00000 0.00000 2.63380 R44 2.63595 -0.00001 -0.00001 0.00000 -0.00001 2.63594 R45 2.61785 0.00000 0.00000 0.00000 0.00000 2.61785 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61717 0.00000 0.00000 0.00000 0.00000 2.61717 R48 2.62746 0.00000 0.00000 0.00000 0.00000 2.62746 R49 2.04688 0.00000 0.00000 0.00000 0.00000 2.04688 R50 2.61597 0.00000 -0.00001 0.00000 -0.00001 2.61597 R51 2.04730 0.00000 0.00000 0.00000 0.00000 2.04730 A1 1.56332 0.00000 0.00000 0.00000 0.00000 1.56333 A2 1.86063 0.00000 0.00001 0.00000 0.00001 1.86064 A3 1.91280 0.00000 0.00000 0.00000 0.00000 1.91279 A4 2.11298 0.00000 0.00000 0.00000 0.00000 2.11298 A5 2.25554 0.00000 0.00000 0.00000 0.00000 2.25553 A6 1.78837 0.00000 0.00000 0.00000 0.00000 1.78838 A7 1.78572 0.00000 0.00000 0.00000 -0.00001 1.78572 A8 1.95766 0.00000 0.00001 0.00000 0.00001 1.95767 A9 2.00894 0.00000 0.00000 0.00000 0.00000 2.00894 A10 2.12276 0.00000 0.00001 0.00000 0.00001 2.12277 A11 2.15146 0.00000 0.00000 0.00000 0.00000 2.15146 A12 1.92893 0.00000 0.00001 0.00000 0.00001 1.92894 A13 2.14436 0.00000 0.00001 0.00000 0.00000 2.14437 A14 2.20986 0.00000 -0.00001 0.00000 -0.00001 2.20985 A15 1.95450 0.00000 -0.00001 0.00000 -0.00001 1.95449 A16 1.90065 0.00000 0.00000 0.00000 -0.00001 1.90064 A17 1.86028 0.00000 0.00000 0.00000 0.00000 1.86028 A18 1.93135 0.00000 -0.00002 0.00000 -0.00002 1.93133 A19 1.91784 0.00000 0.00003 0.00000 0.00004 1.91788 A20 1.89709 0.00000 0.00000 0.00000 0.00000 1.89709 A21 1.91352 0.00000 0.00002 0.00000 0.00002 1.91354 A22 1.92946 0.00000 -0.00001 0.00000 -0.00001 1.92945 A23 1.86964 0.00000 0.00000 0.00000 0.00000 1.86964 A24 1.91501 0.00000 0.00000 0.00000 0.00000 1.91501 A25 1.90810 0.00000 -0.00001 0.00000 -0.00001 1.90809 A26 1.92754 0.00000 0.00000 0.00000 0.00000 1.92754 A27 1.94413 0.00000 0.00000 0.00000 0.00000 1.94412 A28 1.92663 0.00000 0.00000 0.00000 0.00000 1.92663 A29 1.88488 0.00000 0.00002 0.00000 0.00002 1.88490 A30 1.91484 0.00000 0.00000 0.00000 0.00000 1.91484 A31 1.90223 0.00000 0.00000 0.00000 0.00000 1.90222 A32 1.88995 0.00000 -0.00001 0.00000 -0.00001 1.88994 A33 1.92284 0.00000 0.00001 0.00000 0.00001 1.92285 A34 1.92531 0.00000 0.00000 0.00000 0.00000 1.92531 A35 1.92877 0.00000 0.00000 0.00000 0.00000 1.92877 A36 1.89867 0.00000 0.00000 0.00000 0.00000 1.89867 A37 1.89667 0.00000 0.00000 0.00000 0.00000 1.89667 A38 1.89083 0.00000 -0.00001 0.00000 -0.00001 1.89083 A39 1.98478 0.00000 0.00000 0.00000 0.00000 1.98477 A40 2.14638 0.00000 0.00000 0.00000 0.00000 2.14638 A41 2.15193 0.00000 0.00000 0.00000 0.00000 2.15193 A42 1.92595 0.00000 0.00000 0.00000 0.00000 1.92595 A43 2.10973 0.00000 0.00000 0.00000 0.00000 2.10973 A44 2.24729 0.00000 0.00000 0.00000 0.00000 2.24729 A45 1.99295 0.00000 0.00000 0.00000 0.00000 1.99295 A46 2.08175 0.00000 0.00001 0.00000 0.00001 2.08175 A47 2.20844 0.00000 0.00000 0.00000 0.00000 2.20844 A48 2.11337 0.00000 0.00000 0.00000 0.00000 2.11336 A49 2.09042 0.00000 0.00001 0.00000 0.00001 2.09043 A50 2.07940 0.00000 -0.00001 0.00000 -0.00001 2.07939 A51 2.10630 0.00000 0.00000 0.00000 0.00000 2.10631 A52 2.10028 0.00000 0.00000 0.00000 0.00000 2.10029 A53 2.07645 0.00000 0.00000 0.00000 0.00000 2.07645 A54 2.08794 0.00000 0.00000 0.00000 0.00000 2.08794 A55 2.09922 0.00000 0.00000 0.00000 0.00000 2.09921 A56 2.09599 0.00000 0.00000 0.00000 0.00000 2.09599 A57 2.09186 0.00000 -0.00001 0.00000 -0.00001 2.09185 A58 2.09285 0.00000 0.00001 0.00000 0.00001 2.09286 A59 2.09848 0.00000 0.00000 0.00000 -0.00001 2.09847 A60 2.08788 0.00000 0.00000 0.00000 0.00000 2.08788 A61 2.09571 0.00000 0.00000 0.00000 0.00000 2.09572 A62 2.09959 0.00000 -0.00001 0.00000 -0.00001 2.09958 A63 2.10633 0.00000 0.00000 0.00000 0.00000 2.10633 A64 2.08526 0.00000 0.00000 0.00000 0.00000 2.08526 A65 2.09158 0.00000 0.00000 0.00000 0.00000 2.09157 A66 2.09924 0.00000 0.00000 0.00000 0.00000 2.09924 A67 2.13977 0.00000 -0.00001 0.00000 -0.00001 2.13976 A68 2.04377 0.00000 0.00001 0.00000 0.00001 2.04377 A69 2.09304 0.00000 0.00000 0.00000 0.00000 2.09304 A70 2.08884 0.00000 0.00000 0.00000 0.00000 2.08884 A71 2.10130 0.00000 0.00000 0.00000 0.00000 2.10130 A72 2.06891 0.00000 0.00000 0.00000 0.00000 2.06891 A73 2.07603 0.00000 0.00000 0.00000 0.00000 2.07603 A74 2.13825 0.00000 0.00000 0.00000 0.00000 2.13824 A75 2.06201 0.00000 0.00000 0.00000 0.00000 2.06201 A76 2.10254 0.00000 0.00000 0.00000 0.00000 2.10255 A77 2.11863 0.00000 0.00000 0.00000 0.00000 2.11863 A78 2.08163 0.00000 0.00000 0.00000 0.00000 2.08163 A79 2.11828 0.00000 0.00000 0.00000 0.00000 2.11828 A80 2.08327 0.00000 0.00000 0.00000 0.00000 2.08327 A81 2.08377 0.00000 -0.00001 0.00000 -0.00001 2.08377 A82 2.05169 0.00000 0.00001 0.00000 0.00001 2.05169 A83 2.14768 0.00000 0.00000 0.00000 0.00000 2.14768 A84 3.14149 0.00000 0.00000 0.00000 0.00000 3.14149 A85 3.14191 0.00000 -0.00002 0.00000 -0.00001 3.14190 D1 0.00027 0.00000 -0.00001 0.00000 -0.00001 0.00026 D2 3.12761 0.00000 0.00000 0.00000 0.00000 3.12762 D3 0.00806 0.00000 0.00001 0.00000 0.00001 0.00807 D4 -3.11310 0.00000 0.00001 0.00000 0.00001 -3.11310 D5 1.26436 0.00000 -0.00002 0.00000 -0.00001 1.26435 D6 -0.84908 0.00000 -0.00002 0.00000 -0.00002 -0.84910 D7 -2.95011 0.00000 -0.00002 0.00000 -0.00002 -2.95013 D8 0.00509 0.00000 -0.00001 0.00000 -0.00001 0.00508 D9 3.08670 0.00000 -0.00004 -0.00001 -0.00004 3.08666 D10 -0.00608 0.00000 -0.00001 0.00000 -0.00001 -0.00609 D11 -3.14019 0.00000 0.00003 0.00000 0.00003 -3.14016 D12 -3.08133 0.00000 0.00002 0.00001 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0.00000 0.00000 3.13921 D87 -3.11601 0.00000 -0.00002 0.00000 -0.00002 -3.11603 D88 0.01592 0.00000 -0.00002 0.00000 -0.00002 0.01590 D89 3.13796 0.00000 0.00002 0.00000 0.00002 3.13798 D90 0.00039 0.00000 0.00001 0.00000 0.00001 0.00040 D91 0.00601 0.00000 0.00002 0.00000 0.00002 0.00603 D92 -3.13155 0.00000 0.00001 0.00000 0.00001 -3.13154 D93 -3.14156 0.00000 -0.00003 0.00000 -0.00002 -3.14159 D94 0.00317 0.00000 0.00000 0.00000 0.00001 0.00317 D95 -0.00400 0.00000 -0.00002 0.00000 -0.00001 -0.00401 D96 3.14073 0.00000 0.00001 0.00000 0.00002 3.14074 D97 -0.00002 0.00000 0.00001 0.00000 0.00001 -0.00002 D98 -3.13509 0.00000 0.00002 0.00000 0.00002 -3.13507 D99 3.13843 0.00000 -0.00002 0.00000 -0.00002 3.13840 D100 0.00336 0.00000 -0.00001 0.00000 -0.00001 0.00335 D101 -3.10964 0.00000 -0.00001 0.00000 -0.00001 -3.10965 D102 0.02722 0.00000 -0.00002 0.00000 -0.00002 0.02720 D103 0.00174 0.00000 0.00001 0.00000 0.00001 0.00176 D104 3.13861 0.00000 0.00000 0.00000 0.00000 3.13861 D105 -0.02215 0.00000 0.00000 0.00000 0.00001 -0.02214 D106 3.10870 0.00000 0.00002 0.00000 0.00002 3.10872 D107 -3.13278 0.00000 -0.00002 0.00000 -0.00002 -3.13280 D108 -0.00193 0.00000 -0.00001 0.00000 0.00000 -0.00193 D109 3.13917 0.00000 0.00000 0.00000 0.00000 3.13917 D110 -0.00041 0.00000 -0.00002 0.00000 -0.00002 -0.00043 D111 0.00234 0.00000 0.00001 0.00000 0.00001 0.00235 D112 -3.13724 0.00000 -0.00001 0.00000 -0.00001 -3.13725 D113 -3.14042 0.00000 -0.00001 0.00000 0.00000 -3.14042 D114 0.00063 0.00000 -0.00001 0.00000 -0.00001 0.00063 D115 -0.00084 0.00000 0.00001 0.00000 0.00001 -0.00083 D116 3.14021 0.00000 0.00001 0.00000 0.00001 3.14022 D117 0.00069 0.00000 0.00000 0.00000 0.00000 0.00069 D118 3.14116 0.00000 0.00001 0.00000 0.00000 3.14116 D119 -3.14035 0.00000 0.00000 0.00000 0.00000 -3.14035 D120 0.00011 0.00000 0.00001 0.00000 0.00001 0.00012 D121 3.13175 0.00000 0.00002 0.00000 0.00001 3.13176 D122 0.00071 0.00000 0.00000 0.00000 0.00000 0.00071 D123 -0.00874 0.00000 0.00001 0.00000 0.00001 -0.00873 D124 -3.13977 0.00000 -0.00001 0.00000 -0.00001 -3.13978 Item Value Threshold Converged? Maximum Force 0.000006 0.000002 NO RMS Force 0.000001 0.000001 NO Maximum Displacement 0.000165 0.000006 NO RMS Displacement 0.000039 0.000004 NO Predicted change in Energy=-1.112449D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992914 7.927659 6.677237 2 9 0 -2.007024 10.812340 2.835656 3 9 0 2.412037 9.469458 -0.000105 4 8 0 1.072978 8.393425 4.471209 5 7 0 1.117262 11.169688 5.084437 6 7 0 2.151781 10.906525 5.914729 7 7 0 2.699673 12.550831 4.462361 8 7 0 -0.511390 7.358190 6.486228 9 7 0 3.789811 4.281921 11.978600 10 6 0 3.071531 11.759294 5.503162 11 6 0 1.464081 12.145303 4.227287 12 6 0 -0.104882 10.396141 5.145313 13 6 0 -0.064487 9.169022 4.193433 14 6 0 -1.365208 8.319452 4.372164 15 6 0 -1.373790 7.104256 3.433528 16 6 0 -1.499392 7.859305 5.800358 17 6 0 -2.209273 7.235632 8.040529 18 6 0 -0.890952 7.007092 7.765326 19 6 0 2.997868 4.744270 11.268438 20 6 0 0.109684 6.428974 8.681394 21 6 0 -0.108401 6.398438 10.064218 22 6 0 0.832824 5.843603 10.916359 23 6 0 2.017523 5.316189 10.389623 24 6 0 2.251299 5.348954 9.010538 25 6 0 1.300613 5.902618 8.167341 26 6 0 0.062454 9.652387 2.751357 27 6 0 1.187981 9.325464 1.997137 28 6 0 1.313258 9.799689 0.701570 29 6 0 0.352938 10.600274 0.105807 30 6 0 -0.775603 10.932581 0.846862 31 6 0 -0.899270 10.457748 2.141295 32 1 0 4.042613 11.816610 5.974250 33 1 0 0.794608 12.524710 3.468810 34 1 0 0.904672 7.946519 5.320413 35 1 0 -2.219803 8.957054 4.135857 36 1 0 -2.757793 7.022005 8.945743 37 1 0 -1.011585 6.825543 10.485832 38 1 0 0.658231 5.825436 11.985912 39 1 0 3.170025 4.940477 8.605440 40 1 0 1.475439 5.924299 7.098188 41 1 0 1.961293 8.705444 2.430145 42 1 0 0.485441 10.953809 -0.909424 43 1 0 -1.558931 11.555853 0.432550 44 1 0 -0.946205 11.045174 4.900701 45 1 0 -0.210285 10.061442 6.177618 46 1 0 -0.494616 6.482334 3.614637 47 1 0 -2.270398 6.502902 3.599940 48 1 0 -1.365080 7.426675 2.389957 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.904193 0.000000 3 F 8.727974 5.419683 0.000000 4 O 4.649191 4.244125 4.789945 0.000000 5 N 5.471866 3.865989 5.515414 2.843527 0.000000 6 N 5.993576 5.175443 6.092467 3.092449 1.352356 7 N 7.660610 5.274610 5.430580 4.464330 2.190561 8 N 2.553183 5.243544 7.421346 2.764459 4.375505 9 N 9.348863 12.642907 13.126240 8.980344 10.105115 10 C 7.268932 5.814123 5.997018 4.048236 2.083779 11 C 6.607238 3.970138 5.092113 3.780086 1.344178 12 C 4.096452 3.020908 5.802495 2.419223 1.447659 13 C 4.035586 2.884008 4.879466 1.404470 2.488591 14 C 2.848911 2.997878 5.891250 2.441317 3.846275 15 C 3.717688 3.808980 5.631740 2.953880 5.045649 16 C 1.733262 4.215159 7.178944 2.944318 4.279960 17 C 1.718011 6.318580 9.539302 4.985349 5.939791 18 C 2.539612 6.326704 8.790614 4.078008 5.342967 19 C 8.191616 11.531792 12.233178 7.951343 9.113975 20 C 3.986078 7.607036 9.482288 4.744750 6.035535 21 C 4.704314 8.679828 10.820091 6.054534 7.004662 22 C 6.078628 9.902062 11.610767 6.935360 7.903126 23 C 6.760627 10.171877 11.196059 6.737149 7.951033 24 C 6.292518 9.279605 9.909393 5.591310 7.112050 25 C 4.975498 7.966975 8.981357 4.462883 6.105730 26 C 5.265216 2.373886 3.622781 2.358821 2.976253 27 C 6.429392 3.622426 2.346918 2.646310 3.596885 28 C 7.599751 4.074808 1.344885 4.030570 4.596176 29 C 7.843551 3.614757 2.351563 4.944226 5.069041 30 C 6.923821 2.342254 3.608204 4.795879 4.647171 31 C 5.599953 1.354619 4.065349 3.685063 3.638041 32 H 8.069497 6.888935 6.622749 4.774522 3.125372 33 H 6.765517 3.343985 4.897347 4.260260 2.133176 34 H 4.127046 4.781728 5.735800 0.974268 3.238780 35 H 2.848853 2.275497 6.230785 3.357461 4.114797 36 H 2.453897 7.229347 10.618162 6.047896 6.865057 37 H 4.432350 8.683931 11.343119 6.555864 7.251114 38 H 6.777332 10.756392 12.649874 7.952191 8.740829 39 H 7.114987 9.724763 9.754056 5.780339 7.444083 40 H 4.914960 7.361364 7.989439 3.627613 5.630061 41 H 6.571674 4.511207 2.587084 2.247754 3.718891 42 H 8.877723 4.500890 2.596523 5.987652 6.030934 43 H 7.363166 2.555096 4.506531 5.765298 5.380631 44 H 4.130859 2.333229 6.146428 3.360556 2.075370 45 H 3.541988 3.867923 6.737305 2.709405 2.045882 46 H 4.208322 4.652219 5.517055 2.615976 5.170082 47 H 3.467234 4.384604 6.609536 3.938444 5.954734 48 H 4.613198 3.474690 4.914465 3.348185 5.237594 6 7 8 9 10 6 N 0.000000 7 N 2.261260 0.000000 8 N 4.473228 6.431989 0.000000 9 N 9.129024 11.227516 7.624298 0.000000 10 C 1.320054 1.359439 5.759640 9.917577 0.000000 11 C 2.203397 1.321514 5.649934 11.283823 2.088242 12 C 2.438241 3.602033 3.345511 9.962235 3.475031 13 C 3.300549 4.376018 2.955629 9.967357 4.273115 14 C 4.630514 5.868215 2.474327 10.036621 5.726807 15 C 5.748326 6.878719 3.182325 10.375289 6.761186 16 C 4.757068 6.436831 1.302951 8.885045 6.015944 17 C 6.083854 8.071702 2.305143 7.760272 7.401935 18 C 5.280957 7.384795 1.379649 6.862054 6.588025 19 C 8.206793 10.361177 6.482053 1.159858 9.080440 20 C 5.645623 7.873081 2.463317 5.387462 6.876481 21 C 6.530661 8.781686 3.726330 4.831208 7.723599 22 C 7.238033 9.493477 4.871031 3.508701 8.325257 23 C 7.162023 9.377516 5.079534 2.595297 8.154878 24 C 6.362431 8.529594 4.247543 3.509270 7.353021 25 C 5.553183 7.738409 2.868481 4.832025 6.673429 26 C 3.993128 4.275913 4.420622 11.308277 4.589775 27 C 4.333150 4.331921 5.187481 11.482006 4.665137 28 C 5.394926 4.861531 6.538541 12.796503 5.476026 29 C 6.088776 5.318966 7.208879 13.881531 6.153496 30 C 5.852651 5.269546 6.681955 13.747359 6.096312 31 C 4.873306 4.766627 5.351276 12.526009 5.363155 32 H 2.099296 2.151365 6.393635 9.637826 1.080837 33 H 3.231557 2.148743 6.124000 12.220121 3.147829 34 H 3.266516 5.015772 1.926262 8.129254 4.389297 35 H 5.106424 6.101072 3.316517 10.930735 6.141685 36 H 6.955606 8.969535 3.347919 7.718640 8.262825 37 H 6.896107 9.101349 4.065802 5.634872 8.114231 38 H 8.056514 10.295738 5.827853 3.491316 9.113766 39 H 6.623479 8.677777 4.887659 3.492283 7.492002 40 H 5.165326 7.235831 2.525475 5.645542 6.256099 41 H 4.125938 4.411588 4.937718 10.681013 4.472366 42 H 7.024811 6.025726 8.283587 14.884022 6.961173 43 H 6.651714 5.946854 7.440748 14.657095 6.869766 44 H 3.262666 3.968825 4.036931 10.875114 4.124940 45 H 2.522425 4.196071 2.737422 9.113453 3.756049 46 H 5.645113 6.910048 3.002238 9.651632 6.643059 47 H 6.656260 7.875456 3.486586 10.576428 7.732277 48 H 6.074676 6.861053 4.184843 11.331569 6.938815 11 12 13 14 15 11 C 0.000000 12 C 2.522695 0.000000 13 C 3.346031 1.553554 0.000000 14 C 4.760567 2.549277 1.563837 0.000000 15 C 5.839154 3.921331 2.560271 1.535517 0.000000 16 C 5.443024 2.968043 2.521214 1.506480 2.487521 17 C 7.220749 4.774888 4.810224 3.917144 4.683989 18 C 6.668217 4.355229 4.256220 3.668891 4.359708 19 C 10.329840 8.891758 8.888878 8.909375 9.277216 20 C 7.372237 5.318676 5.261178 4.931397 5.495161 21 C 8.340799 6.338553 6.491855 6.137535 6.787152 22 C 9.211601 7.410118 7.553894 7.334007 7.902604 23 C 9.215069 7.603506 7.587613 7.528099 7.942635 24 C 8.348027 6.779796 6.569649 6.589195 6.879346 25 C 7.383892 5.594623 5.322109 5.229824 5.568244 26 C 3.218317 2.512409 1.526217 2.538099 3.003519 27 C 3.605731 3.567753 2.533153 3.629268 3.682343 28 C 4.237374 4.702524 3.806446 4.778968 4.684995 29 C 4.539642 5.064375 4.351024 5.133806 5.126154 30 C 4.232512 4.383414 3.849073 4.427621 4.658834 31 C 3.575561 3.107889 2.562996 3.125090 3.625044 32 H 3.131891 4.461679 5.200894 6.636363 7.615705 33 H 1.080477 2.854918 3.538894 4.813008 5.838195 34 H 4.374661 2.655279 1.924544 2.488094 3.075895 35 H 4.872812 2.750066 2.166479 1.092113 2.154499 36 H 8.144706 5.732887 5.869244 4.953816 5.683902 37 H 8.578937 6.487867 6.781090 6.303472 7.067098 38 H 10.039242 8.262413 8.510266 8.263388 8.883004 39 H 8.601627 7.243049 6.914367 7.064449 7.216430 40 H 6.851503 5.129181 4.619221 4.608388 4.789586 41 H 3.912745 3.807843 2.725412 3.871179 3.833191 42 H 5.363133 6.108954 5.433878 6.185459 6.094016 43 H 4.887340 5.066491 4.698358 5.102193 5.371858 44 H 2.733725 1.090369 2.190343 2.807930 4.226850 45 H 3.309044 1.090314 2.180519 2.761891 4.198657 46 H 6.023376 4.220514 2.781781 2.169511 1.092032 47 H 6.795336 4.715394 3.510907 2.171532 1.092349 48 H 5.800465 4.242383 2.824861 2.173981 1.092277 16 17 18 19 20 16 C 0.000000 17 C 2.431309 0.000000 18 C 2.226559 1.365993 0.000000 19 C 7.734901 6.613668 5.702200 0.000000 20 C 3.596573 2.537512 1.474677 4.227604 0.000000 21 C 4.716936 3.034777 2.503547 3.719587 1.400248 22 C 5.972917 4.411631 3.775462 2.453551 2.420879 23 C 6.316445 5.202721 4.266769 1.435439 2.792165 24 C 5.538483 4.939349 3.764800 2.453797 2.421011 25 C 4.155870 3.756635 2.486853 3.720114 1.399862 26 C 3.866642 6.243140 5.748605 10.258993 6.749664 27 C 4.882222 7.240948 6.555061 10.498574 7.364215 28 C 6.137893 8.534808 7.909096 11.834436 8.745736 29 C 6.585738 8.991416 8.551400 12.879936 9.539371 30 C 5.874183 8.214115 7.955370 12.694232 9.079983 31 C 4.527781 6.848293 6.598244 11.451474 7.747381 32 H 6.812072 8.021281 7.118952 8.895949 7.198831 33 H 5.697768 7.609092 7.193419 11.234937 8.049730 34 H 2.453055 4.195360 3.175593 7.072119 3.772419 35 H 2.120049 4.267302 4.329116 9.790064 5.699088 36 H 3.489712 1.079779 2.208778 6.611401 2.940066 37 H 4.822892 2.753568 2.729224 4.584745 2.161136 38 H 6.859521 5.077132 4.648615 2.675368 3.403675 39 H 6.179927 5.875688 4.633382 2.675760 3.403980 40 H 3.778654 4.023021 2.686507 4.593609 2.150935 41 H 4.904144 7.143555 6.283618 9.740678 6.905713 42 H 7.650928 10.059224 9.629243 13.898596 10.611273 43 H 6.517774 8.773175 8.654885 13.585969 9.854572 44 H 3.356361 5.095731 4.951286 9.788012 6.059524 45 H 2.579444 3.930852 3.509014 8.030007 4.423358 46 H 2.771822 4.805832 4.202460 8.590633 5.102945 47 H 2.697428 4.501051 4.416732 9.468541 5.611722 48 H 3.440356 5.716478 5.412526 10.249782 6.538541 21 22 23 24 25 21 C 0.000000 22 C 1.385601 0.000000 23 C 2.407635 1.399689 0.000000 24 C 2.789237 2.426706 1.399143 0.000000 25 C 2.414395 2.789159 2.407571 1.386120 0.000000 26 C 8.005955 9.042542 8.998223 7.904930 6.702737 27 C 8.679049 9.581336 9.337893 8.132101 7.056910 28 C 10.062246 10.964640 10.698418 9.472482 8.421702 29 C 10.818419 11.820500 11.681150 10.510678 9.378400 30 C 10.293846 11.396468 11.419707 10.343337 9.121437 31 C 8.937348 10.064404 10.147819 9.122081 7.867778 32 H 7.957094 8.390709 8.114924 7.366032 6.877755 33 H 9.046880 10.005230 10.067570 9.182819 8.135376 34 H 5.091813 5.978464 5.818416 4.709328 3.526939 35 H 6.793379 8.061470 8.385727 7.534697 6.162448 36 H 2.942634 4.261981 5.272403 5.281505 4.281307 37 H 1.084398 2.133402 3.385691 3.873399 3.401978 38 H 2.146850 1.083862 2.157578 3.408482 3.872996 39 H 3.873211 3.408591 2.157019 1.083981 2.147638 40 H 3.395687 3.872711 3.390752 2.142443 1.083569 41 H 8.239234 9.026593 8.651214 7.392678 6.419326 42 H 11.896422 12.887358 12.720004 11.529887 10.419534 43 H 11.021433 12.176228 12.282823 11.252792 9.998152 44 H 6.996854 8.149197 8.469546 7.717623 6.493459 45 H 5.341689 6.429145 6.724696 6.024315 4.851559 46 H 6.461678 7.448839 7.319233 6.159573 4.928085 47 H 6.817039 7.974624 8.117533 7.145062 5.828688 48 H 7.844156 8.946308 8.938166 7.824782 6.542693 26 27 28 29 30 26 C 0.000000 27 C 1.393749 0.000000 28 C 2.405792 1.385308 0.000000 29 C 2.825208 2.428902 1.384949 0.000000 30 C 2.443018 2.785968 2.380735 1.390394 0.000000 31 C 1.394882 2.378963 2.720502 2.394065 1.384310 32 H 5.559907 5.492919 6.270447 7.037882 7.091320 33 H 3.049759 3.543408 3.918208 3.899784 3.446019 34 H 3.196774 3.609143 4.993485 5.876983 5.634940 35 H 2.758447 4.040153 4.998688 5.055736 4.099501 36 H 7.296789 8.316140 9.604966 10.031207 9.209427 37 H 8.304621 9.118424 10.487242 11.129036 10.480133 38 H 10.013866 10.597474 11.981658 12.807387 12.337635 39 H 8.131997 8.174734 9.462066 10.593065 10.567347 40 H 5.898314 6.137693 7.480754 8.486350 8.320406 41 H 2.146035 1.081634 2.145995 3.402900 3.867496 42 H 3.908188 3.404874 2.147691 1.083161 2.162226 43 H 3.410123 3.868862 3.377271 2.162207 1.083386 44 H 2.752623 3.992848 4.928399 4.987657 4.058989 45 H 3.461355 4.469142 5.690062 6.121638 5.430969 46 H 3.332389 3.678427 4.770662 5.476099 5.248260 47 H 4.010180 4.743017 5.666740 5.989934 5.425487 48 H 2.668756 3.205905 3.956683 4.270908 3.875565 31 32 33 34 35 31 C 0.000000 32 H 6.400020 0.000000 33 H 2.983932 4.162711 0.000000 34 H 4.434780 5.025115 4.939675 0.000000 35 H 2.823858 7.125630 4.718030 3.490945 0.000000 36 H 7.845952 8.835356 8.537922 5.235589 5.212375 37 H 9.101475 8.414870 9.218538 5.622294 6.806270 38 H 10.990933 9.137192 10.836969 6.999186 8.928240 39 H 9.422559 7.413891 9.462989 4.995950 8.072193 40 H 7.124759 6.524795 7.563157 2.752387 5.623862 41 H 3.367020 5.154796 4.126351 3.169552 4.522645 42 H 3.386795 7.796336 4.661785 6.930398 6.063022 43 H 2.135602 7.883890 3.961907 6.556511 4.572198 44 H 2.821630 5.161000 2.696252 3.633671 2.562671 45 H 4.113838 4.605335 3.796728 2.539849 3.070281 46 H 4.258920 7.389771 6.180103 2.647926 3.061401 47 H 4.432657 8.586439 6.758227 3.889103 2.512494 48 H 3.076722 7.833379 5.640757 3.742938 2.474021 36 37 38 39 40 36 H 0.000000 37 H 2.336603 0.000000 38 H 4.726904 2.457385 0.000000 39 H 6.291867 4.957340 4.303470 0.000000 40 H 4.747490 4.298100 4.956556 2.472112 0.000000 41 H 8.219291 8.790115 10.065043 7.332821 5.455405 42 H 11.095132 12.212106 13.878751 11.571507 9.507782 43 H 9.719440 11.124024 13.085628 11.529196 9.238644 44 H 5.985825 7.000232 8.945395 8.242315 6.075909 45 H 4.836372 5.447370 7.241156 6.598871 4.561257 46 H 5.816691 6.899157 8.475778 6.380833 4.040748 47 H 5.393017 7.007440 8.908442 7.556083 5.157888 48 H 6.714294 8.125855 9.936805 8.085826 5.700274 41 42 43 44 45 41 H 0.000000 42 H 4.287891 0.000000 43 H 4.950474 2.518493 0.000000 44 H 4.475659 5.984606 4.538789 0.000000 45 H 4.538505 7.176804 6.087522 1.771955 0.000000 46 H 3.518057 6.435972 6.082684 4.762079 4.411318 47 H 4.911905 6.909384 6.005902 4.906903 4.853009 48 H 3.563933 5.172139 4.573744 4.424119 4.756251 46 47 48 46 H 0.000000 47 H 1.775962 0.000000 48 H 1.774635 1.771162 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2319118 0.0729734 0.0655469 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.4770923988 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4346361755 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-13308.chk" B after Tr= -0.000013 0.000010 -0.000008 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 8.22D-15 for 3642. Iteration 1 A*A^-1 deviation from orthogonality is 2.17D-15 for 3665 3575. Iteration 1 A^-1*A deviation from unit magnitude is 7.99D-15 for 3642. Iteration 1 A^-1*A deviation from orthogonality is 2.18D-15 for 3658 3481. Error on total polarization charges = 0.01037 SCF Done: E(RwB97XD) = -1794.99735037 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 -0.000000122 0.000002182 0.000001183 2 9 0.000000258 0.000001877 0.000001303 3 9 -0.000001819 -0.000000523 -0.000000536 4 8 -0.000000600 -0.000000429 -0.000000332 5 7 0.000001721 -0.000000477 -0.000000397 6 7 0.000001627 -0.000001274 0.000000134 7 7 0.000001766 -0.000001662 -0.000000517 8 7 -0.000000067 0.000000150 0.000000432 9 7 0.000000610 -0.000003281 -0.000001724 10 6 0.000002306 -0.000001558 -0.000000416 11 6 0.000001432 -0.000000185 -0.000000265 12 6 0.000001041 0.000000556 0.000000373 13 6 -0.000000238 0.000000138 0.000000232 14 6 -0.000000487 0.000001361 0.000000306 15 6 -0.000001904 0.000001630 0.000000448 16 6 -0.000000166 0.000001177 0.000000718 17 6 0.000000221 0.000001136 0.000001197 18 6 -0.000000089 0.000000575 -0.000000123 19 6 -0.000001449 -0.000002153 -0.000002047 20 6 0.000000170 -0.000000287 -0.000000366 21 6 0.000000432 -0.000000353 -0.000000062 22 6 0.000000472 -0.000001123 -0.000000241 23 6 0.000000532 -0.000001861 -0.000001140 24 6 -0.000000647 -0.000001684 -0.000001093 25 6 -0.000000867 -0.000000963 -0.000000821 26 6 -0.000000112 0.000000320 0.000000089 27 6 -0.000001168 0.000000000 -0.000000104 28 6 -0.000000991 0.000000180 -0.000000579 29 6 -0.000000732 0.000000541 0.000000276 30 6 -0.000000170 0.000001434 0.000000858 31 6 -0.000000012 0.000001214 0.000000566 32 1 0.000002354 -0.000002470 -0.000000933 33 1 0.000001963 0.000000032 0.000000532 34 1 -0.000000509 -0.000000119 -0.000000320 35 1 -0.000000205 0.000001632 0.000001152 36 1 0.000000548 0.000001286 0.000001046 37 1 0.000000909 0.000000081 0.000000197 38 1 0.000000941 -0.000001191 -0.000000603 39 1 -0.000000959 -0.000002153 -0.000001611 40 1 -0.000001054 -0.000000947 -0.000000797 41 1 -0.000001070 -0.000000630 -0.000000514 42 1 -0.000000956 0.000000836 0.000000363 43 1 -0.000000133 0.000001962 0.000001235 44 1 0.000001514 0.000000774 0.000001078 45 1 0.000001264 0.000000091 0.000000384 46 1 -0.000001803 0.000000680 0.000000108 47 1 -0.000001896 0.000001987 0.000000716 48 1 -0.000001853 0.000001491 0.000000614 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003281 RMS 0.000001099 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000000701 RMS 0.000000141 Search for a local minimum. Step number 147 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 DE= -1.08D-09 DEPred=-1.11D-09 R= 9.74D-01 Trust test= 9.74D-01 RLast= 2.47D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 0 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 ITU= -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 ITU= 0 -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 ITU= -1 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 -1 0 0 ITU= -1 -1 -1 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 1 Eigenvalues --- 0.00000 0.00208 0.00326 0.00423 0.00735 Eigenvalues --- 0.00852 0.00928 0.01058 0.01259 0.01497 Eigenvalues --- 0.01568 0.01660 0.01876 0.01920 0.01947 Eigenvalues --- 0.01998 0.02096 0.02121 0.02151 0.02193 Eigenvalues --- 0.02211 0.02234 0.02248 0.02308 0.02348 Eigenvalues --- 0.02434 0.02514 0.02601 0.02612 0.02919 Eigenvalues --- 0.03014 0.03295 0.03797 0.04251 0.04448 Eigenvalues --- 0.04671 0.04845 0.05053 0.05347 0.05490 Eigenvalues --- 0.05615 0.05950 0.06259 0.06496 0.07430 Eigenvalues --- 0.07516 0.08424 0.08888 0.09212 0.09596 Eigenvalues --- 0.11036 0.12077 0.13383 0.13930 0.14434 Eigenvalues --- 0.14701 0.14793 0.14983 0.15454 0.15640 Eigenvalues --- 0.15746 0.15898 0.15982 0.16068 0.16179 Eigenvalues --- 0.16813 0.18856 0.19003 0.19697 0.20319 Eigenvalues --- 0.20685 0.21553 0.21749 0.22047 0.22153 Eigenvalues --- 0.22777 0.22950 0.23627 0.24154 0.24257 Eigenvalues --- 0.24392 0.24858 0.25794 0.26385 0.27663 Eigenvalues --- 0.28572 0.29477 0.29827 0.30405 0.31327 Eigenvalues --- 0.31697 0.32735 0.33116 0.33833 0.34138 Eigenvalues --- 0.34388 0.34522 0.34810 0.35062 0.35228 Eigenvalues --- 0.35385 0.35516 0.35544 0.35619 0.35682 Eigenvalues --- 0.35887 0.36043 0.36417 0.36560 0.36758 Eigenvalues --- 0.37628 0.38689 0.39259 0.40163 0.40738 Eigenvalues --- 0.42213 0.42908 0.43112 0.44143 0.44809 Eigenvalues --- 0.45096 0.45837 0.45967 0.47032 0.47826 Eigenvalues --- 0.48532 0.48969 0.49383 0.50403 0.51329 Eigenvalues --- 0.52889 0.53508 0.54937 0.56755 0.58627 Eigenvalues --- 0.59256 0.64154 1.26703 Eigenvalue 1 is 9.50D-12 Eigenvector: D60 D62 D54 D61 D57 1 -0.31202 -0.28538 -0.27758 -0.27623 -0.27147 D56 D59 D55 D58 D75 1 -0.25094 -0.24483 -0.24179 -0.23568 0.13525 En-DIIS/RFO-DIIS IScMMF= 0 using points: 147 146 145 144 143 RFO step: Lambda=-1.05957847D-11. DidBck=T Rises=F RFO-DIIS coefs: 0.07448 0.00497 0.42795 0.29988 0.19273 Iteration 1 RMS(Cart)= 0.00001270 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27539 0.00000 0.00000 0.00000 0.00000 3.27539 R2 3.24657 0.00000 0.00000 0.00000 0.00000 3.24657 R3 2.55986 0.00000 0.00000 0.00000 0.00000 2.55986 R4 2.54146 0.00000 0.00000 0.00000 0.00000 2.54146 R5 2.65406 0.00000 0.00000 0.00000 0.00000 2.65406 R6 1.84110 0.00000 0.00000 0.00000 0.00000 1.84110 R7 2.55558 0.00000 0.00000 0.00000 0.00000 2.55559 R8 2.54013 0.00000 0.00000 0.00000 0.00000 2.54013 R9 2.73568 0.00000 0.00000 0.00000 0.00000 2.73568 R10 2.49454 0.00000 0.00000 0.00000 0.00000 2.49454 R11 2.56897 0.00000 0.00000 0.00000 0.00000 2.56897 R12 2.49730 0.00000 0.00000 0.00000 0.00000 2.49730 R13 2.46222 0.00000 0.00000 0.00000 0.00000 2.46222 R14 2.60716 0.00000 0.00000 0.00000 0.00000 2.60716 R15 2.19181 0.00000 0.00000 0.00000 0.00000 2.19182 R16 2.04249 0.00000 0.00000 0.00000 0.00000 2.04249 R17 2.04181 0.00000 0.00000 0.00000 0.00000 2.04181 R18 2.93579 0.00000 0.00000 0.00000 0.00000 2.93579 R19 2.06050 0.00000 0.00000 0.00000 0.00000 2.06050 R20 2.06040 0.00000 0.00000 0.00000 0.00000 2.06040 R21 2.95522 0.00000 0.00000 0.00000 0.00000 2.95522 R22 2.88413 0.00000 0.00000 0.00000 0.00000 2.88413 R23 2.90171 0.00000 0.00000 0.00000 0.00000 2.90171 R24 2.84683 0.00000 0.00000 0.00000 0.00000 2.84683 R25 2.06379 0.00000 0.00000 0.00000 0.00000 2.06379 R26 2.06364 0.00000 0.00000 0.00000 0.00000 2.06364 R27 2.06424 0.00000 0.00000 0.00000 0.00000 2.06424 R28 2.06410 0.00000 0.00000 0.00000 0.00000 2.06410 R29 2.58135 0.00000 0.00000 0.00000 0.00000 2.58135 R30 2.04049 0.00000 0.00000 0.00000 0.00000 2.04049 R31 2.78674 0.00000 0.00000 0.00000 0.00000 2.78674 R32 2.71259 0.00000 0.00000 0.00000 0.00000 2.71258 R33 2.64609 0.00000 0.00000 0.00000 0.00000 2.64609 R34 2.64536 0.00000 0.00000 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Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000059 0.000006 NO RMS Displacement 0.000013 0.000004 NO Predicted change in Energy=-2.261692D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992911 7.927672 6.677241 2 9 0 -2.007018 10.812349 2.835659 3 9 0 2.412020 9.469431 -0.000119 4 8 0 1.072980 8.393431 4.471210 5 7 0 1.117263 11.169693 5.084435 6 7 0 2.151775 10.906539 5.914740 7 7 0 2.699674 12.550838 4.462367 8 7 0 -0.511388 7.358196 6.486229 9 7 0 3.789802 4.281898 11.978594 10 6 0 3.071526 11.759308 5.503177 11 6 0 1.464086 12.145306 4.227284 12 6 0 -0.104881 10.396146 5.145310 13 6 0 -0.064486 9.169027 4.193432 14 6 0 -1.365204 8.319455 4.372165 15 6 0 -1.373779 7.104256 3.433534 16 6 0 -1.499389 7.859313 5.800361 17 6 0 -2.209270 7.235642 8.040532 18 6 0 -0.890950 7.007099 7.765328 19 6 0 2.997861 4.744254 11.268435 20 6 0 0.109686 6.428978 8.681395 21 6 0 -0.108406 6.398425 10.064218 22 6 0 0.832817 5.843585 10.916357 23 6 0 2.017521 5.316182 10.389621 24 6 0 2.251304 5.348963 9.010538 25 6 0 1.300619 5.902631 8.167341 26 6 0 0.062453 9.652384 2.751353 27 6 0 1.187974 9.325453 1.997129 28 6 0 1.313248 9.799673 0.701560 29 6 0 0.352930 10.600260 0.105799 30 6 0 -0.775605 10.932579 0.846859 31 6 0 -0.899269 10.457749 2.141292 32 1 0 4.042604 11.816628 5.974270 33 1 0 0.794620 12.524708 3.468799 34 1 0 0.904675 7.946531 5.320417 35 1 0 -2.219801 8.957053 4.135852 36 1 0 -2.757789 7.022015 8.945747 37 1 0 -1.011594 6.825522 10.485833 38 1 0 0.658219 5.825405 11.985909 39 1 0 3.170035 4.940497 8.605440 40 1 0 1.475449 5.924323 7.098190 41 1 0 1.961285 8.705431 2.430138 42 1 0 0.485431 10.953793 -0.909433 43 1 0 -1.558931 11.555856 0.432550 44 1 0 -0.946206 11.045177 4.900701 45 1 0 -0.210282 10.061447 6.177615 46 1 0 -0.494602 6.482339 3.614647 47 1 0 -2.270384 6.502898 3.599948 48 1 0 -1.365069 7.426670 2.389962 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.904192 0.000000 3 F 8.727969 5.419683 0.000000 4 O 4.649190 4.244123 4.789947 0.000000 5 N 5.471861 3.865982 5.515431 2.843525 0.000000 6 N 5.993567 5.175439 6.092501 3.092456 1.352358 7 N 7.660604 5.274606 5.430617 4.464330 2.190560 8 N 2.553184 5.243543 7.421344 2.764459 4.375504 9 N 9.348862 12.642911 13.126247 8.980348 10.105129 10 C 7.268924 5.814120 5.997062 4.048242 2.083779 11 C 6.607235 3.970133 5.092134 3.780083 1.344178 12 C 4.096449 3.020900 5.802503 2.419221 1.447659 13 C 4.035585 2.884005 4.879467 1.404470 2.488590 14 C 2.848912 2.997882 5.891242 2.441316 3.846275 15 C 3.717692 3.808990 5.631723 2.953875 5.045646 16 C 1.733263 4.215159 7.178940 2.944317 4.279957 17 C 1.718011 6.318580 9.539299 4.985349 5.939789 18 C 2.539612 6.326703 8.790612 4.078008 5.342967 19 C 8.191615 11.531795 12.233185 7.951347 9.113987 20 C 3.986079 7.607037 9.482288 4.744751 6.035538 21 C 4.704315 8.679834 10.820097 6.054540 7.004677 22 C 6.078628 9.902068 11.610775 6.935366 7.903141 23 C 6.760627 10.171879 11.196062 6.737151 7.951041 24 C 6.292520 9.279602 9.909391 5.591308 7.112048 25 C 4.975499 7.966971 8.981352 4.462879 6.105725 26 C 5.265214 2.373887 3.622780 2.358821 2.976260 27 C 6.429389 3.622426 2.346917 2.646312 3.596898 28 C 7.599747 4.074808 1.344884 4.030572 4.596190 29 C 7.843547 3.614757 2.351563 4.944227 5.069050 30 C 6.923819 2.342255 3.608203 4.795880 4.647174 31 C 5.599951 1.354619 4.065348 3.685063 3.638043 32 H 8.069487 6.888932 6.622799 4.774530 3.125373 33 H 6.765517 3.343982 4.897356 4.260253 2.133176 34 H 4.127045 4.781725 5.735802 0.974268 3.238774 35 H 2.848856 2.275501 6.230776 3.357460 4.114801 36 H 2.453899 7.229348 10.618159 6.047896 6.865056 37 H 4.432350 8.683940 11.343129 6.555873 7.251135 38 H 6.777332 10.756401 12.649886 7.952199 8.740851 39 H 7.114989 9.724757 9.754050 5.780333 7.444074 40 H 4.914962 7.361355 7.989427 3.627602 5.630046 41 H 6.571670 4.511206 2.587085 2.247756 3.718904 42 H 8.877719 4.500891 2.596522 5.987653 6.030943 43 H 7.363164 2.555097 4.506532 5.765298 5.380629 44 H 4.130851 2.333222 6.146438 3.360555 2.075371 45 H 3.541984 3.867917 6.737310 2.709401 2.045880 46 H 4.208327 4.652227 5.517038 2.615968 5.170075 47 H 3.467241 4.384617 6.609517 3.938438 5.954732 48 H 4.613202 3.474704 4.914444 3.348178 5.237592 6 7 8 9 10 6 N 0.000000 7 N 2.261260 0.000000 8 N 4.473228 6.431987 0.000000 9 N 9.129038 11.227530 7.624298 0.000000 10 C 1.320053 1.359441 5.759640 9.917591 0.000000 11 C 2.203398 1.321513 5.649934 11.283836 2.088243 12 C 2.438241 3.602032 3.345512 9.962247 3.475031 13 C 3.300555 4.376020 2.955630 9.967363 4.273121 14 C 4.630516 5.868217 2.474326 10.036620 5.726810 15 C 5.748328 6.878719 3.182318 10.375275 6.761189 16 C 4.757065 6.436828 1.302951 8.885044 6.015941 17 C 6.083847 8.071698 2.305143 7.760271 7.401928 18 C 5.280955 7.384793 1.379649 6.862053 6.588022 19 C 8.206806 10.361188 6.482053 1.159859 9.080452 20 C 5.645623 7.873081 2.463317 5.387461 6.876481 21 C 6.530672 8.781698 3.726333 4.831206 7.723608 22 C 7.238047 9.493491 4.871033 3.508701 8.325269 23 C 7.162031 9.377522 5.079535 2.595296 8.154884 24 C 6.362430 8.529589 4.247542 3.509269 7.353017 25 C 5.553177 7.738401 2.868480 4.832024 6.673421 26 C 3.993142 4.275925 4.420622 11.308282 4.589791 27 C 4.333176 4.331944 5.187480 11.482012 4.665167 28 C 5.394954 4.861559 6.538540 12.796510 5.476060 29 C 6.088796 5.318988 7.208877 13.881537 6.153522 30 C 5.852662 5.269556 6.681955 13.747365 6.096326 31 C 4.873314 4.766634 5.351276 12.526015 5.363165 32 H 2.099296 2.151367 6.393635 9.637841 1.080837 33 H 3.231557 2.148741 6.124000 12.220133 3.147829 34 H 3.266516 5.015766 1.926263 8.129257 4.389295 35 H 5.106429 6.101077 3.316518 10.930737 6.141690 36 H 6.955598 8.969531 3.347919 7.718636 8.262817 37 H 6.896122 9.101368 4.065806 5.634870 8.114245 38 H 8.056533 10.295759 5.827856 3.491315 9.113784 39 H 6.623472 8.677764 4.887658 3.492282 7.491991 40 H 5.165312 7.235813 2.525472 5.645542 6.256084 41 H 4.125968 4.411612 4.937715 10.681018 4.472400 42 H 7.024832 6.025749 8.283585 14.884028 6.961200 43 H 6.651718 5.946859 7.440748 14.657099 6.869773 44 H 3.262665 3.968827 4.036929 10.875123 4.124940 45 H 2.522419 4.196067 2.737421 9.113464 3.756043 46 H 5.645111 6.910044 3.002231 9.651615 6.643058 47 H 6.656261 7.875457 3.486578 10.576409 7.732278 48 H 6.074679 6.861055 4.184837 11.331556 6.938820 11 12 13 14 15 11 C 0.000000 12 C 2.522695 0.000000 13 C 3.346030 1.553553 0.000000 14 C 4.760568 2.549277 1.563837 0.000000 15 C 5.839153 3.921329 2.560268 1.535516 0.000000 16 C 5.443022 2.968041 2.521214 1.506480 2.487520 17 C 7.220749 4.774888 4.810225 3.917145 4.683988 18 C 6.668217 4.355231 4.256221 3.668890 4.359702 19 C 10.329851 8.891768 8.888883 8.909374 9.277204 20 C 7.372239 5.318680 5.261180 4.931396 5.495153 21 C 8.340813 6.338567 6.491864 6.137538 6.787144 22 C 9.211616 7.410132 7.553902 7.334008 7.902594 23 C 9.215076 7.603514 7.587617 7.528099 7.942624 24 C 8.348024 6.779797 6.569648 6.589193 6.879335 25 C 7.383886 5.594621 5.322106 5.229820 5.568234 26 C 3.218324 2.512412 1.526217 2.538097 3.003514 27 C 3.605745 3.567759 2.533154 3.629262 3.682331 28 C 4.237391 4.702530 3.806446 4.778963 4.684984 29 C 4.539656 5.064378 4.351023 5.133803 5.126148 30 C 4.232517 4.383414 3.849072 4.427621 4.658837 31 C 3.575564 3.107888 2.562995 3.125090 3.625048 32 H 3.131892 4.461679 5.200901 6.636366 7.615708 33 H 1.080477 2.854920 3.538891 4.813009 5.838193 34 H 4.374653 2.655274 1.924543 2.488093 3.075891 35 H 4.872817 2.750069 2.166479 1.092112 2.154498 36 H 8.144706 5.732888 5.869246 4.953817 5.683901 37 H 8.578958 6.487886 6.781102 6.303477 7.067092 38 H 10.039264 8.262432 8.510277 8.263391 8.882994 39 H 8.601615 7.243044 6.914363 7.064445 7.216419 40 H 6.851486 5.129170 4.619212 4.608382 4.789576 41 H 3.912758 3.807849 2.725412 3.871172 3.833173 42 H 5.363146 6.108957 5.433878 6.185455 6.094010 43 H 4.887340 5.066488 4.698356 5.102194 5.371865 44 H 2.733731 1.090368 2.190342 2.807930 4.226850 45 H 3.309043 1.090314 2.180517 2.761889 4.198653 46 H 6.023370 4.220509 2.781777 2.169511 1.092032 47 H 6.795336 4.715393 3.510905 2.171532 1.092348 48 H 5.800465 4.242381 2.824858 2.173980 1.092277 16 17 18 19 20 16 C 0.000000 17 C 2.431309 0.000000 18 C 2.226558 1.365993 0.000000 19 C 7.734900 6.613666 5.702199 0.000000 20 C 3.596573 2.537512 1.474678 4.227603 0.000000 21 C 4.716938 3.034776 2.503548 3.719585 1.400249 22 C 5.972919 4.411630 3.775463 2.453549 2.420880 23 C 6.316446 5.202721 4.266769 1.435437 2.792166 24 C 5.538483 4.939351 3.764800 2.453797 2.421011 25 C 4.155869 3.756637 2.486853 3.720114 1.399862 26 C 3.866640 6.243140 5.748605 10.258998 6.749665 27 C 4.882219 7.240946 6.555060 10.498580 7.364216 28 C 6.137890 8.534806 7.909094 11.834442 8.745737 29 C 6.585736 8.991414 8.551399 12.879942 9.539371 30 C 5.874182 8.214115 7.955370 12.694237 9.079985 31 C 4.527781 6.848293 6.598245 11.451479 7.747382 32 H 6.812069 8.021273 7.118948 8.895962 7.198830 33 H 5.697768 7.609095 7.193421 11.234947 8.049734 34 H 2.453055 4.195360 3.175593 7.072123 3.772419 35 H 2.120051 4.267305 4.329117 9.790066 5.699090 36 H 3.489712 1.079779 2.208778 6.611397 2.940065 37 H 4.822895 2.753565 2.729226 4.584742 2.161137 38 H 6.859523 5.077131 4.648616 2.675365 3.403675 39 H 6.179926 5.875690 4.633382 2.675761 3.403980 40 H 3.778652 4.023024 2.686507 4.593609 2.150935 41 H 4.904139 7.143552 6.283616 9.740683 6.905713 42 H 7.650925 10.059222 9.629241 13.898602 10.611273 43 H 6.517773 8.773175 8.654884 13.585973 9.854573 44 H 3.356357 5.095727 4.951284 9.788020 6.059526 45 H 2.579440 3.930852 3.509015 8.030017 4.423362 46 H 2.771822 4.805831 4.202453 8.590617 5.102935 47 H 2.697427 4.501049 4.416723 9.468523 5.611711 48 H 3.440355 5.716477 5.412521 10.249770 6.538533 21 22 23 24 25 21 C 0.000000 22 C 1.385600 0.000000 23 C 2.407635 1.399689 0.000000 24 C 2.789237 2.426706 1.399143 0.000000 25 C 2.414395 2.789160 2.407571 1.386121 0.000000 26 C 8.005963 9.042550 8.998227 7.904929 6.702734 27 C 8.679056 9.581344 9.337897 8.132099 7.056906 28 C 10.062254 10.964648 10.698422 9.472480 8.421697 29 C 10.818426 11.820508 11.681153 10.510676 9.378395 30 C 10.293853 11.396476 11.419711 10.343336 9.121434 31 C 8.937355 10.064412 10.147823 9.122080 7.867775 32 H 7.957103 8.390721 8.114930 7.366028 6.877748 33 H 9.046897 10.005247 10.067577 9.182815 8.135369 34 H 5.091818 5.978469 5.818419 4.709327 3.526936 35 H 6.793385 8.061476 8.385730 7.534696 6.162447 36 H 2.942629 4.261977 5.272402 5.281506 4.281309 37 H 1.084398 2.133401 3.385691 3.873399 3.401979 38 H 2.146849 1.083862 2.157578 3.408482 3.872996 39 H 3.873211 3.408591 2.157019 1.083982 2.147638 40 H 3.395687 3.872711 3.390752 2.142443 1.083568 41 H 8.239240 9.026600 8.651216 7.392675 6.419320 42 H 11.896429 12.887366 12.720007 11.529885 10.419530 43 H 11.021440 12.176235 12.282826 11.252790 9.998149 44 H 6.996865 8.149208 8.469552 7.717622 6.493454 45 H 5.341703 6.429159 6.724704 6.024314 4.851555 46 H 6.461668 7.448826 7.319219 6.159560 4.928073 47 H 6.817026 7.974609 8.117518 7.145048 5.828676 48 H 7.844150 8.946299 8.938155 7.824771 6.542682 26 27 28 29 30 26 C 0.000000 27 C 1.393748 0.000000 28 C 2.405791 1.385308 0.000000 29 C 2.825208 2.428901 1.384949 0.000000 30 C 2.443018 2.785969 2.380735 1.390394 0.000000 31 C 1.394882 2.378963 2.720502 2.394065 1.384310 32 H 5.559924 5.492951 6.270484 7.037912 7.091335 33 H 3.049760 3.543412 3.918214 3.899789 3.446020 34 H 3.196774 3.609145 4.993486 5.876984 5.634940 35 H 2.758444 4.040147 4.998681 5.055730 4.099498 36 H 7.296789 8.316139 9.604965 10.031206 9.209428 37 H 8.304632 9.118434 10.487252 11.129047 10.480145 38 H 10.013877 10.597485 11.981669 12.807398 12.337646 39 H 8.131992 8.174728 9.462059 10.593059 10.567342 40 H 5.898304 6.137683 7.480743 8.486340 8.320398 41 H 2.146033 1.081634 2.145996 3.402901 3.867496 42 H 3.908187 3.404873 2.147690 1.083161 2.162226 43 H 3.410123 3.868862 3.377271 2.162208 1.083386 44 H 2.752628 3.992857 4.928407 4.987663 4.058992 45 H 3.461356 4.469146 5.690066 6.121639 5.430969 46 H 3.332383 3.678414 4.770650 5.476094 5.248262 47 H 4.010176 4.743004 5.666727 5.989927 5.425490 48 H 2.668750 3.205889 3.956668 4.270901 3.875569 31 32 33 34 35 31 C 0.000000 32 H 6.400030 0.000000 33 H 2.983932 4.162711 0.000000 34 H 4.434779 5.025115 4.939666 0.000000 35 H 2.823856 7.125635 4.718035 3.490945 0.000000 36 H 7.845952 8.835346 8.537927 5.235589 5.212378 37 H 9.101486 8.414883 9.218562 5.622301 6.806280 38 H 10.990944 9.137210 10.836993 6.999193 8.928247 39 H 9.422554 7.413880 9.462977 4.995946 8.072191 40 H 7.124751 6.524779 7.563140 2.752378 5.623857 41 H 3.367019 5.154834 4.126353 3.169553 4.522638 42 H 3.386795 7.796367 4.661790 6.930398 6.063016 43 H 2.135601 7.883899 3.961905 6.556510 4.572196 44 H 2.821632 5.161000 2.696262 3.633666 2.562675 45 H 4.113837 4.605329 3.796730 2.539840 3.070285 46 H 4.258922 7.389770 6.180096 2.647921 3.061401 47 H 4.432661 8.586441 6.758228 3.889099 2.512494 48 H 3.076726 7.833385 5.640756 3.742934 2.474019 36 37 38 39 40 36 H 0.000000 37 H 2.336594 0.000000 38 H 4.726898 2.457384 0.000000 39 H 6.291869 4.957340 4.303470 0.000000 40 H 4.747493 4.298100 4.956556 2.472112 0.000000 41 H 8.219289 8.790124 10.065053 7.332814 5.455393 42 H 11.095131 12.212116 13.878763 11.571501 9.507772 43 H 9.719439 11.124034 13.085638 11.529190 9.238635 44 H 5.985822 7.000248 8.945411 8.242309 6.075897 45 H 4.836372 5.447390 7.241176 6.598865 4.561244 46 H 5.816691 6.899148 8.475764 6.380820 4.040737 47 H 5.393015 7.007428 8.908426 7.556071 5.157879 48 H 6.714293 8.125850 9.936797 8.085814 5.700263 41 42 43 44 45 41 H 0.000000 42 H 4.287891 0.000000 43 H 4.950475 2.518494 0.000000 44 H 4.475667 5.984613 4.538788 0.000000 45 H 4.538509 7.176806 6.087519 1.771953 0.000000 46 H 3.518037 6.435966 6.082689 4.762076 4.411310 47 H 4.911887 6.909377 6.005910 4.906904 4.853005 48 H 3.563912 5.172132 4.573753 4.424121 4.756248 46 47 48 46 H 0.000000 47 H 1.775962 0.000000 48 H 1.774634 1.771163 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2319117 0.0729733 0.0655469 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.4766380224 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4341818192 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-13308.chk" B after Tr= -0.000036 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= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 6.55D-15 for 3655. Iteration 1 A*A^-1 deviation from orthogonality is 3.07D-15 for 3644 3432. Iteration 1 A^-1*A deviation from unit magnitude is 6.77D-15 for 3655. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 3673 3512. Error on total polarization charges = 0.01037 SCF Done: E(RwB97XD) = -1794.99735037 A.U. after 4 cycles NFock= 4 Conv=0.30D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000137 0.000001990 0.000001187 2 9 0.000000638 0.000001760 0.000000849 3 9 -0.000001459 -0.000000490 -0.000000720 4 8 -0.000000282 -0.000000119 -0.000000571 5 7 0.000001748 -0.000000297 0.000000299 6 7 0.000001185 -0.000001306 -0.000000525 7 7 0.000003060 -0.000001581 0.000000343 8 7 0.000000033 -0.000000054 0.000000639 9 7 -0.000000101 -0.000003007 -0.000002055 10 6 0.000002291 -0.000001243 -0.000001323 11 6 0.000001260 -0.000000711 -0.000000150 12 6 0.000000991 0.000000540 0.000000479 13 6 -0.000000199 -0.000000315 -0.000000230 14 6 -0.000000576 0.000001392 0.000000645 15 6 -0.000001787 0.000001479 0.000000210 16 6 -0.000000609 0.000001330 0.000000360 17 6 0.000000617 0.000001094 0.000000956 18 6 -0.000000163 0.000000625 0.000000555 19 6 0.000000331 -0.000002735 -0.000001247 20 6 0.000000158 -0.000000554 -0.000000318 21 6 0.000000373 -0.000000125 -0.000000743 22 6 0.000000883 -0.000001193 -0.000000405 23 6 -0.000000708 -0.000001618 -0.000001390 24 6 -0.000000455 -0.000001582 -0.000001273 25 6 -0.000001204 -0.000000811 -0.000000425 26 6 -0.000000508 0.000001267 0.000000489 27 6 -0.000001016 -0.000000157 0.000000136 28 6 -0.000001154 -0.000000167 -0.000000459 29 6 -0.000000700 0.000000975 0.000000249 30 6 -0.000000526 0.000001190 0.000001233 31 6 -0.000000078 0.000001278 0.000000931 32 1 0.000002129 -0.000002360 -0.000000951 33 1 0.000001576 0.000000089 0.000000249 34 1 -0.000000487 -0.000000464 -0.000000112 35 1 -0.000000252 0.000001755 0.000001242 36 1 0.000000451 0.000001406 0.000000954 37 1 0.000000799 0.000000182 0.000000255 38 1 0.000000894 -0.000001159 -0.000000458 39 1 -0.000001098 -0.000002331 -0.000001622 40 1 -0.000000954 -0.000000953 -0.000000898 41 1 -0.000000989 -0.000000657 -0.000000669 42 1 -0.000001006 0.000000822 0.000000235 43 1 -0.000000067 0.000001898 0.000001059 44 1 0.000001552 0.000001016 0.000000867 45 1 0.000001162 -0.000000049 0.000000665 46 1 -0.000001892 0.000000663 0.000000190 47 1 -0.000002009 0.000001858 0.000000675 48 1 -0.000001987 0.000001429 0.000000592 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003060 RMS 0.000001108 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000000755 RMS 0.000000150 Search for a local minimum. Step number 148 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 DE= 3.14D-11 DEPred=-2.26D-11 R=-1.39D+00 Trust test=-1.39D+00 RLast= 5.50D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 0 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 ITU= -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 ITU= -1 0 -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 -1 -1 0 ITU= -1 -1 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 -1 0 ITU= 0 -1 -1 -1 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 Eigenvalues --- 0.00000 0.00204 0.00470 0.00709 0.00827 Eigenvalues --- 0.00940 0.00987 0.01335 0.01392 0.01653 Eigenvalues --- 0.01700 0.01853 0.01913 0.01966 0.02028 Eigenvalues --- 0.02076 0.02126 0.02155 0.02193 0.02216 Eigenvalues --- 0.02245 0.02254 0.02265 0.02311 0.02376 Eigenvalues --- 0.02504 0.02587 0.02642 0.02800 0.02936 Eigenvalues --- 0.03123 0.03390 0.04018 0.04515 0.04728 Eigenvalues --- 0.04787 0.05127 0.05448 0.05469 0.05506 Eigenvalues --- 0.05845 0.06030 0.06591 0.07106 0.07756 Eigenvalues --- 0.08334 0.08792 0.09036 0.09524 0.11087 Eigenvalues --- 0.11639 0.12926 0.13820 0.14003 0.14516 Eigenvalues --- 0.14664 0.14859 0.15250 0.15554 0.15675 Eigenvalues --- 0.15745 0.15928 0.16054 0.16074 0.16195 Eigenvalues --- 0.17585 0.19027 0.19390 0.20271 0.20909 Eigenvalues --- 0.21312 0.21587 0.21987 0.22193 0.22405 Eigenvalues --- 0.22863 0.23325 0.23789 0.24289 0.24476 Eigenvalues --- 0.24651 0.25394 0.26510 0.26612 0.28167 Eigenvalues --- 0.28446 0.29526 0.30324 0.30669 0.30916 Eigenvalues --- 0.32029 0.33105 0.33785 0.34406 0.34463 Eigenvalues --- 0.34541 0.34565 0.34798 0.34988 0.35139 Eigenvalues --- 0.35327 0.35515 0.35568 0.35629 0.35721 Eigenvalues --- 0.35921 0.36147 0.36482 0.36745 0.37139 Eigenvalues --- 0.37708 0.39117 0.39590 0.40760 0.41456 Eigenvalues --- 0.42448 0.43181 0.43708 0.44577 0.45005 Eigenvalues --- 0.45648 0.46101 0.46227 0.47182 0.48184 Eigenvalues --- 0.48910 0.48989 0.49363 0.49582 0.51312 Eigenvalues --- 0.52978 0.53911 0.54949 0.56616 0.58700 Eigenvalues --- 0.59794 0.65181 1.25802 Eigenvalue 1 is 6.54D-11 Eigenvector: D62 D60 D61 D59 D57 1 -0.28442 -0.28374 -0.26541 -0.24620 -0.24551 D58 D56 D54 D55 D38 1 -0.22718 -0.22675 -0.22606 -0.20773 0.20123 En-DIIS/RFO-DIIS IScMMF= 0 using points: 148 147 146 145 144 RFO step: Lambda=-1.06940553D-11. DidBck=T Rises=F RFO-DIIS coefs: 0.04452 0.03960 0.00457 0.39922 0.51209 Iteration 1 RMS(Cart)= 0.00001433 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27539 0.00000 0.00000 0.00000 0.00000 3.27539 R2 3.24657 0.00000 0.00000 0.00000 0.00000 3.24657 R3 2.55986 0.00000 0.00000 0.00000 0.00000 2.55986 R4 2.54146 0.00000 0.00000 0.00000 0.00000 2.54146 R5 2.65406 0.00000 0.00000 0.00000 0.00000 2.65407 R6 1.84110 0.00000 0.00000 0.00000 0.00000 1.84110 R7 2.55559 0.00000 0.00000 0.00000 0.00000 2.55558 R8 2.54013 0.00000 0.00000 0.00000 0.00000 2.54013 R9 2.73568 0.00000 0.00000 0.00000 0.00000 2.73568 R10 2.49454 0.00000 0.00000 0.00000 0.00000 2.49454 R11 2.56897 0.00000 0.00000 0.00000 0.00000 2.56897 R12 2.49730 0.00000 0.00000 0.00000 0.00000 2.49730 R13 2.46222 0.00000 0.00000 0.00000 0.00000 2.46222 R14 2.60716 0.00000 0.00000 0.00000 0.00000 2.60716 R15 2.19182 0.00000 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0.00001 3.10872 D107 -3.13279 0.00000 0.00000 0.00000 -0.00001 -3.13280 D108 -0.00193 0.00000 0.00000 0.00000 -0.00001 -0.00194 D109 3.13917 0.00000 0.00000 0.00000 0.00000 3.13917 D110 -0.00043 0.00000 0.00000 0.00000 0.00000 -0.00043 D111 0.00235 0.00000 0.00000 0.00000 0.00000 0.00235 D112 -3.13725 0.00000 0.00000 0.00000 0.00000 -3.13725 D113 -3.14042 0.00000 0.00000 0.00000 0.00000 -3.14042 D114 0.00062 0.00000 0.00000 0.00000 0.00000 0.00062 D115 -0.00083 0.00000 0.00000 0.00000 -0.00001 -0.00083 D116 3.14022 0.00000 0.00000 0.00000 0.00000 3.14022 D117 0.00069 0.00000 0.00000 0.00000 0.00000 0.00069 D118 3.14116 0.00000 0.00000 0.00000 0.00001 3.14116 D119 -3.14035 0.00000 0.00000 0.00000 0.00000 -3.14035 D120 0.00012 0.00000 0.00000 0.00000 0.00000 0.00012 D121 3.13176 0.00000 0.00000 0.00000 0.00000 3.13177 D122 0.00071 0.00000 0.00000 0.00000 0.00000 0.00072 D123 -0.00873 0.00000 0.00000 0.00000 0.00000 -0.00873 D124 -3.13978 0.00000 0.00000 0.00000 0.00000 -3.13978 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000061 0.000006 NO RMS Displacement 0.000014 0.000004 NO Predicted change in Energy=-1.941360D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992910 7.927670 6.677234 2 9 0 -2.007028 10.812344 2.835657 3 9 0 2.412007 9.469435 -0.000129 4 8 0 1.072983 8.393436 4.471206 5 7 0 1.117265 11.169690 5.084447 6 7 0 2.151770 10.906522 5.914754 7 7 0 2.699692 12.550821 4.462392 8 7 0 -0.511384 7.358193 6.486224 9 7 0 3.789808 4.281919 11.978595 10 6 0 3.071532 11.759286 5.503200 11 6 0 1.464100 12.145303 4.227302 12 6 0 -0.104883 10.396148 5.145309 13 6 0 -0.064486 9.169030 4.193428 14 6 0 -1.365202 8.319456 4.372160 15 6 0 -1.373773 7.104255 3.433531 16 6 0 -1.499386 7.859311 5.800355 17 6 0 -2.209269 7.235635 8.040524 18 6 0 -0.890948 7.007096 7.765322 19 6 0 2.997864 4.744273 11.268436 20 6 0 0.109688 6.428979 8.681391 21 6 0 -0.108403 6.398438 10.064215 22 6 0 0.832820 5.843604 10.916357 23 6 0 2.017521 5.316192 10.389622 24 6 0 2.251301 5.348959 9.010538 25 6 0 1.300617 5.902623 8.167339 26 6 0 0.062452 9.652391 2.751352 27 6 0 1.187969 9.325459 1.997124 28 6 0 1.313236 9.799675 0.701552 29 6 0 0.352916 10.600262 0.105794 30 6 0 -0.775618 10.932578 0.846857 31 6 0 -0.899277 10.457750 2.141292 32 1 0 4.042607 11.816597 5.974303 33 1 0 0.794642 12.524715 3.468814 34 1 0 0.904682 7.946537 5.320414 35 1 0 -2.219802 8.957050 4.135851 36 1 0 -2.757786 7.022002 8.945738 37 1 0 -1.011590 6.825540 10.485827 38 1 0 0.658223 5.825431 11.985909 39 1 0 3.170028 4.940483 8.605441 40 1 0 1.475444 5.924304 7.098187 41 1 0 1.961283 8.705439 2.430131 42 1 0 0.485413 10.953794 -0.909439 43 1 0 -1.558948 11.555850 0.432549 44 1 0 -0.946202 11.045184 4.900693 45 1 0 -0.210298 10.061445 6.177611 46 1 0 -0.494608 6.482328 3.614665 47 1 0 -2.270388 6.502908 3.599927 48 1 0 -1.365037 7.426665 2.389957 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.904184 0.000000 3 F 8.727964 5.419682 0.000000 4 O 4.649191 4.244125 4.789947 0.000000 5 N 5.471855 3.866000 5.515445 2.843521 0.000000 6 N 5.993552 5.175453 6.092519 3.092445 1.352357 7 N 7.660598 5.274636 5.430635 4.464315 2.190560 8 N 2.553186 5.243543 7.421343 2.764461 4.375498 9 N 9.348860 12.642905 13.126252 8.980345 10.105105 10 C 7.268912 5.814142 5.997084 4.048228 2.083779 11 C 6.607233 3.970162 5.092147 3.780075 1.344178 12 C 4.096447 3.020905 5.802505 2.419223 1.447659 13 C 4.035583 2.884006 4.879466 1.404472 2.488592 14 C 2.848912 2.997877 5.891237 2.441317 3.846274 15 C 3.717691 3.808988 5.631717 2.953874 5.045647 16 C 1.733263 4.215155 7.178936 2.944318 4.279953 17 C 1.718012 6.318575 9.539296 4.985350 5.939782 18 C 2.539613 6.326700 8.790612 4.078009 5.342957 19 C 8.191613 11.531790 12.233190 7.951345 9.113964 20 C 3.986080 7.607035 9.482291 4.744754 6.035524 21 C 4.704314 8.679826 10.820098 6.054539 7.004655 22 C 6.078627 9.902061 11.610777 6.935365 7.903117 23 C 6.760626 10.171876 11.196070 6.737153 7.951023 24 C 6.292520 9.279606 9.909403 5.591316 7.112041 25 C 4.975500 7.966976 8.981363 4.462888 6.105721 26 C 5.265211 2.373887 3.622780 2.358822 2.976266 27 C 6.429385 3.622426 2.346917 2.646312 3.596908 28 C 7.599741 4.074807 1.344884 4.030573 4.596206 29 C 7.843540 3.614757 2.351562 4.944228 5.069069 30 C 6.923810 2.342254 3.608202 4.795880 4.647193 31 C 5.599944 1.354619 4.065348 3.685064 3.638058 32 H 8.069471 6.888954 6.622829 4.774516 3.125373 33 H 6.765525 3.344018 4.897364 4.260250 2.133179 34 H 4.127050 4.781728 5.735802 0.974268 3.238763 35 H 2.848850 2.275498 6.230773 3.357463 4.114806 36 H 2.453901 7.229344 10.618156 6.047898 6.865050 37 H 4.432347 8.683928 11.343125 6.555869 7.251108 38 H 6.777330 10.756392 12.649887 7.952197 8.740824 39 H 7.114990 9.724765 9.754068 5.780345 7.444075 40 H 4.914963 7.361365 7.989443 3.627619 5.630054 41 H 6.571670 4.511207 2.587084 2.247757 3.718910 42 H 8.877711 4.500890 2.596522 5.987654 6.030963 43 H 7.363154 2.555094 4.506531 5.765299 5.380650 44 H 4.130860 2.333225 6.146431 3.360556 2.075371 45 H 3.541969 3.867912 6.737317 2.709407 2.045884 46 H 4.208308 4.652237 5.517061 2.615977 5.170083 47 H 3.467248 4.384599 6.609502 3.938446 5.954733 48 H 4.613212 3.474712 4.914416 3.348161 5.237589 6 7 8 9 10 6 N 0.000000 7 N 2.261259 0.000000 8 N 4.473210 6.431974 0.000000 9 N 9.129003 11.227484 7.624294 0.000000 10 C 1.320054 1.359439 5.759621 9.917544 0.000000 11 C 2.203398 1.321514 5.649928 11.283805 2.088244 12 C 2.438239 3.602032 3.345514 9.962239 3.475031 13 C 3.300551 4.376018 2.955631 9.967359 4.273118 14 C 4.630508 5.868216 2.474328 10.036617 5.726804 15 C 5.748318 6.878718 3.182316 10.375272 6.761182 16 C 4.757050 6.436821 1.302951 8.885041 6.015928 17 C 6.083829 8.071687 2.305143 7.760268 7.401911 18 C 5.280933 7.384776 1.379648 6.862051 6.588000 19 C 8.206771 10.361145 6.482049 1.159859 9.080406 20 C 5.645598 7.873057 2.463317 5.387458 6.876452 21 C 6.530637 8.781664 3.726331 4.831206 7.723569 22 C 7.238010 9.493452 4.871031 3.508701 8.325226 23 C 7.162001 9.377487 5.079533 2.595295 8.154846 24 C 6.362412 8.529566 4.247542 3.509265 7.352992 25 C 5.553162 7.738383 2.868481 4.832021 6.673400 26 C 3.993146 4.275932 4.420622 11.308279 4.589797 27 C 4.333186 4.331952 5.187480 11.482013 4.665178 28 C 5.394972 4.861583 6.538539 12.796512 5.476084 29 C 6.088817 5.319021 7.208877 13.881537 6.153551 30 C 5.852680 5.269591 6.681953 13.747362 6.096354 31 C 4.873326 4.766658 5.351275 12.526010 5.363184 32 H 2.099296 2.151366 6.393611 9.637780 1.080837 33 H 3.231559 2.148742 6.124003 12.220109 3.147830 34 H 3.266494 5.015745 1.926267 8.129252 4.389271 35 H 5.106426 6.101086 3.316517 10.930732 6.141692 36 H 6.955581 8.969521 3.347918 7.718631 8.262801 37 H 6.896084 9.101331 4.065803 5.634872 8.114204 38 H 8.056494 10.295716 5.827854 3.491319 9.113737 39 H 6.623463 8.677748 4.887659 3.492277 7.491974 40 H 5.165310 7.235808 2.525475 5.645537 6.256076 41 H 4.125973 4.411609 4.937717 10.681021 4.472402 42 H 7.024855 6.025786 8.283584 14.884030 6.961233 43 H 6.651739 5.946900 7.440745 14.657095 6.869806 44 H 3.262665 3.968828 4.036939 10.875120 4.124941 45 H 2.522423 4.196071 2.737419 9.113461 3.756049 46 H 5.645106 6.910051 3.002211 9.651597 6.643056 47 H 6.656255 7.875456 3.486591 10.576429 7.732274 48 H 6.074663 6.861049 4.184831 11.331541 6.938806 11 12 13 14 15 11 C 0.000000 12 C 2.522695 0.000000 13 C 3.346031 1.553554 0.000000 14 C 4.760571 2.549277 1.563836 0.000000 15 C 5.839158 3.921330 2.560268 1.535517 0.000000 16 C 5.443021 2.968041 2.521213 1.506480 2.487519 17 C 7.220744 4.774888 4.810224 3.917144 4.683984 18 C 6.668208 4.355231 4.256221 3.668890 4.359699 19 C 10.329823 8.891760 8.888880 8.909371 9.277201 20 C 7.372225 5.318679 5.261181 4.931397 5.495152 21 C 8.340790 6.338559 6.491860 6.137536 6.787143 22 C 9.211589 7.410124 7.553899 7.334007 7.902593 23 C 9.215054 7.603510 7.587617 7.528098 7.942623 24 C 8.348013 6.779802 6.569654 6.589196 6.879334 25 C 7.383879 5.594628 5.322113 5.229824 5.568233 26 C 3.218331 2.512411 1.526216 2.538096 3.003516 27 C 3.605753 3.567760 2.533153 3.629259 3.682327 28 C 4.237409 4.702533 3.806446 4.778958 4.684977 29 C 4.539681 5.064381 4.351023 5.133798 5.126144 30 C 4.232546 4.383416 3.849071 4.427615 4.658833 31 C 3.575587 3.107890 2.562994 3.125085 3.625046 32 H 3.131893 4.461678 5.200898 6.636358 7.615698 33 H 1.080477 2.854922 3.538897 4.813020 5.838207 34 H 4.374640 2.655274 1.924545 2.488098 3.075895 35 H 4.872828 2.750072 2.166481 1.092112 2.154500 36 H 8.144703 5.732889 5.869246 4.953817 5.683898 37 H 8.578931 6.487873 6.781094 6.303472 7.067089 38 H 10.039233 8.262420 8.510271 8.263388 8.882994 39 H 8.601611 7.243054 6.914372 7.064449 7.216419 40 H 6.851491 5.129186 4.619226 4.608389 4.789575 41 H 3.912758 3.807851 2.725413 3.871171 3.833172 42 H 5.363173 6.108960 5.433877 6.185450 6.094005 43 H 4.887374 5.066491 4.698355 5.102187 5.371860 44 H 2.733729 1.090368 2.190343 2.807935 4.226855 45 H 3.309046 1.090315 2.180516 2.761880 4.198646 46 H 6.023383 4.220515 2.781787 2.169510 1.092032 47 H 6.795338 4.715394 3.510905 2.171533 1.092348 48 H 5.800465 4.242380 2.824850 2.173983 1.092277 16 17 18 19 20 16 C 0.000000 17 C 2.431309 0.000000 18 C 2.226558 1.365993 0.000000 19 C 7.734896 6.613662 5.702195 0.000000 20 C 3.596573 2.537512 1.474678 4.227599 0.000000 21 C 4.716936 3.034775 2.503548 3.719584 1.400249 22 C 5.972917 4.411629 3.775462 2.453548 2.420879 23 C 6.316444 5.202718 4.266767 1.435436 2.792163 24 C 5.538483 4.939348 3.764799 2.453794 2.421010 25 C 4.155870 3.756635 2.486853 3.720111 1.399862 26 C 3.866639 6.243138 5.748604 10.258996 6.749666 27 C 4.882216 7.240945 6.555059 10.498581 7.364218 28 C 6.137886 8.534802 7.909093 11.834445 8.745739 29 C 6.585732 8.991410 8.551397 12.879943 9.539372 30 C 5.874177 8.214109 7.955367 12.694234 9.079983 31 C 4.527777 6.848288 6.598241 11.451475 7.747380 32 H 6.812052 8.021249 7.118919 8.895904 7.198792 33 H 5.697776 7.609099 7.193421 11.234926 8.049728 34 H 2.453059 4.195364 3.175596 7.072119 3.772422 35 H 2.120048 4.267301 4.329114 9.790061 5.699088 36 H 3.489712 1.079779 2.208776 6.611390 2.940061 37 H 4.822891 2.753565 2.729225 4.584742 2.161137 38 H 6.859520 5.077130 4.648615 2.675367 3.403674 39 H 6.179927 5.875687 4.633381 2.675758 3.403979 40 H 3.778655 4.023021 2.686507 4.593605 2.150935 41 H 4.904139 7.143553 6.283618 9.740687 6.905718 42 H 7.650920 10.059217 9.629239 13.898603 10.611274 43 H 6.517768 8.773168 8.654880 13.585969 9.854570 44 H 3.356366 5.095738 4.951293 9.788017 6.059532 45 H 2.579430 3.930843 3.509010 8.030013 4.423360 46 H 2.771805 4.805805 4.202430 8.590599 5.102914 47 H 2.697436 4.501059 4.416739 9.468543 5.611730 48 H 3.440356 5.716479 5.412517 10.249756 6.538527 21 22 23 24 25 21 C 0.000000 22 C 1.385600 0.000000 23 C 2.407634 1.399689 0.000000 24 C 2.789237 2.426707 1.399143 0.000000 25 C 2.414396 2.789160 2.407570 1.386120 0.000000 26 C 8.005958 9.042546 8.998227 7.904935 6.702741 27 C 8.679054 9.581344 9.337901 8.132109 7.056915 28 C 10.062252 10.964649 10.698427 9.472491 8.421707 29 C 10.818423 11.820506 11.681157 10.510685 9.378403 30 C 10.293847 11.396471 11.419710 10.343342 9.121439 31 C 8.937349 10.064406 10.147821 9.122084 7.867780 32 H 7.957054 8.390666 8.114881 7.365992 6.877718 33 H 9.046882 10.005228 10.067563 9.182812 8.135370 34 H 5.091817 5.978467 5.818419 4.709332 3.526943 35 H 6.793379 8.061471 8.385726 7.534697 6.162448 36 H 2.942627 4.261973 5.272395 5.281498 4.281302 37 H 1.084398 2.133401 3.385690 3.873400 3.401979 38 H 2.146849 1.083862 2.157579 3.408483 3.872997 39 H 3.873212 3.408592 2.157020 1.083982 2.147637 40 H 3.395688 3.872712 3.390751 2.142443 1.083568 41 H 8.239241 9.026603 8.651223 7.392688 6.419332 42 H 11.896426 12.887364 12.720011 11.529894 10.419538 43 H 11.021432 12.176229 12.282824 11.252795 9.998153 44 H 6.996865 8.149207 8.469554 7.717631 6.493466 45 H 5.341693 6.429151 6.724704 6.024323 4.851565 46 H 6.461647 7.448808 7.319201 6.159544 4.928055 47 H 6.817046 7.974631 8.117538 7.145067 5.828694 48 H 7.844145 8.946292 8.938145 7.824759 6.542672 26 27 28 29 30 26 C 0.000000 27 C 1.393748 0.000000 28 C 2.405791 1.385308 0.000000 29 C 2.825209 2.428902 1.384948 0.000000 30 C 2.443018 2.785968 2.380734 1.390394 0.000000 31 C 1.394883 2.378963 2.720501 2.394065 1.384310 32 H 5.559931 5.492965 6.270513 7.037946 7.091366 33 H 3.049770 3.543419 3.918229 3.899813 3.446053 34 H 3.196775 3.609146 4.993488 5.876986 5.634941 35 H 2.758445 4.040146 4.998678 5.055728 4.099495 36 H 7.296788 8.316137 9.604962 10.031203 9.209423 37 H 8.304623 9.118428 10.487246 11.129038 10.480133 38 H 10.013871 10.597483 11.981668 12.807394 12.337639 39 H 8.132003 8.174743 9.462076 10.593074 10.567353 40 H 5.898318 6.137698 7.480758 8.486354 8.320409 41 H 2.146034 1.081635 2.145996 3.402901 3.867496 42 H 3.908188 3.404874 2.147690 1.083161 2.162226 43 H 3.410123 3.868862 3.377270 2.162208 1.083386 44 H 2.752621 3.992850 4.928401 4.987656 4.058986 45 H 3.461354 4.469150 5.690070 6.121642 5.430967 46 H 3.332406 3.678437 4.770673 5.476117 5.248281 47 H 4.010171 4.742996 5.666711 5.989908 5.425468 48 H 2.668743 3.205866 3.956644 4.270888 3.875564 31 32 33 34 35 31 C 0.000000 32 H 6.400051 0.000000 33 H 2.983961 4.162713 0.000000 34 H 4.434780 5.025088 4.939661 0.000000 35 H 2.823854 7.125635 4.718056 3.490950 0.000000 36 H 7.845949 8.835322 8.537933 5.235591 5.212375 37 H 9.101474 8.414833 9.218544 5.622297 6.806270 38 H 10.990936 9.137152 10.836971 6.999190 8.928240 39 H 9.422563 7.413854 9.462979 4.995954 8.072194 40 H 7.124762 6.524765 7.563152 2.752394 5.623862 41 H 3.367020 5.154839 4.126352 3.169555 4.522639 42 H 3.386795 7.796406 4.661814 6.930400 6.063013 43 H 2.135601 7.883936 3.961943 6.556511 4.572192 44 H 2.821626 5.161001 2.696262 3.633669 2.562683 45 H 4.113833 4.605333 3.796734 2.539843 3.070273 46 H 4.258940 7.389765 6.180120 2.647924 3.061402 47 H 4.432645 8.586435 6.758237 3.889115 2.512486 48 H 3.076726 7.833368 5.640768 3.742923 2.474035 36 37 38 39 40 36 H 0.000000 37 H 2.336595 0.000000 38 H 4.726895 2.457384 0.000000 39 H 6.291861 4.957340 4.303471 0.000000 40 H 4.747486 4.298101 4.956556 2.472111 0.000000 41 H 8.219290 8.790122 10.065054 7.332831 5.455410 42 H 11.095127 12.212108 13.878759 11.571516 9.507786 43 H 9.719434 11.124021 13.085629 11.529201 9.238646 44 H 5.985836 7.000243 8.945406 8.242323 6.075916 45 H 4.836366 5.447373 7.241165 6.598880 4.561263 46 H 5.816663 6.899126 8.475745 6.380806 4.040720 47 H 5.393025 7.007446 8.908448 7.556089 5.157894 48 H 6.714296 8.125847 9.936791 8.085799 5.700250 41 42 43 44 45 41 H 0.000000 42 H 4.287891 0.000000 43 H 4.950475 2.518494 0.000000 44 H 4.475662 5.984605 4.538783 0.000000 45 H 4.538516 7.176808 6.087516 1.771953 0.000000 46 H 3.518060 6.435990 6.082706 4.762086 4.411304 47 H 4.911885 6.909356 6.005885 4.906907 4.853001 48 H 3.563886 5.172119 4.573754 4.424127 4.756239 46 47 48 46 H 0.000000 47 H 1.775961 0.000000 48 H 1.774635 1.771162 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2319117 0.0729734 0.0655470 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.4767720238 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4343158572 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-13308.chk" B after Tr= 0.000004 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 6.22D-15 for 3635. Iteration 1 A*A^-1 deviation from orthogonality is 3.70D-15 for 1364 734. Iteration 1 A^-1*A deviation from unit magnitude is 6.22D-15 for 3635. Iteration 1 A^-1*A deviation from orthogonality is 2.42D-15 for 3664 3514. Error on total polarization charges = 0.01037 SCF Done: E(RwB97XD) = -1794.99735037 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 0.000000752 0.000001383 0.000001317 2 9 0.000000540 0.000001959 0.000001333 3 9 -0.000001479 -0.000000680 -0.000000796 4 8 -0.000001058 0.000000067 -0.000000528 5 7 0.000001201 -0.000000777 -0.000000187 6 7 0.000002013 -0.000000919 -0.000000029 7 7 0.000001660 -0.000000768 -0.000000832 8 7 -0.000000599 0.000000646 0.000000085 9 7 -0.000000731 -0.000002436 -0.000002605 10 6 0.000001879 -0.000002344 -0.000000162 11 6 0.000002542 -0.000000209 -0.000000272 12 6 0.000000280 -0.000000078 0.000000614 13 6 0.000000870 0.000000228 0.000000609 14 6 -0.000000843 0.000000591 0.000000947 15 6 -0.000001404 0.000001287 0.000000361 16 6 -0.000000309 0.000001194 0.000000752 17 6 0.000000673 0.000001366 0.000001188 18 6 -0.000000392 0.000000338 0.000000521 19 6 0.000001364 -0.000004010 -0.000000011 20 6 -0.000000369 -0.000000555 -0.000000468 21 6 0.000000403 0.000000003 -0.000000821 22 6 0.000000299 -0.000001542 -0.000000554 23 6 -0.000000329 -0.000001243 -0.000001522 24 6 -0.000000281 -0.000001579 -0.000001324 25 6 -0.000001340 -0.000000804 -0.000000762 26 6 -0.000001043 0.000000538 -0.000000135 27 6 -0.000000635 0.000000041 -0.000000460 28 6 -0.000000373 0.000000094 0.000000140 29 6 -0.000001170 0.000000763 0.000000422 30 6 -0.000000704 0.000001379 0.000001180 31 6 0.000000251 0.000001389 0.000000328 32 1 0.000002118 -0.000002442 -0.000001223 33 1 0.000001844 -0.000000318 0.000000740 34 1 -0.000000654 -0.000000256 -0.000000538 35 1 -0.000000020 0.000001927 0.000000818 36 1 0.000000247 0.000001647 0.000000928 37 1 0.000000887 0.000000173 0.000000210 38 1 0.000001150 -0.000001062 -0.000000437 39 1 -0.000001087 -0.000002179 -0.000001423 40 1 -0.000001010 -0.000000804 -0.000000869 41 1 -0.000001245 -0.000000522 -0.000000718 42 1 -0.000000953 0.000000828 0.000000106 43 1 0.000000114 0.000001833 0.000001182 44 1 0.000001493 0.000000969 0.000000916 45 1 0.000001617 0.000000488 0.000000489 46 1 -0.000002022 0.000000854 -0.000000138 47 1 -0.000002155 0.000001886 0.000000921 48 1 -0.000001992 0.000001655 0.000000705 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004010 RMS 0.000001144 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000001465 RMS 0.000000234 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= -1.34D-10 DEPred=-1.94D-11 R= 6.89D+00 Trust test= 6.89D+00 RLast= 1.03D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 0 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 ITU= -1 -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 ITU= 0 -1 0 -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 -1 -1 ITU= 0 -1 -1 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 -1 ITU= 0 0 -1 -1 -1 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 Eigenvalues --- 0.00000 0.00217 0.00441 0.00500 0.00753 Eigenvalues --- 0.00852 0.00996 0.01282 0.01341 0.01671 Eigenvalues --- 0.01759 0.01858 0.01919 0.01999 0.02034 Eigenvalues --- 0.02075 0.02121 0.02149 0.02182 0.02196 Eigenvalues --- 0.02238 0.02258 0.02302 0.02371 0.02409 Eigenvalues --- 0.02503 0.02603 0.02622 0.02741 0.02811 Eigenvalues --- 0.03046 0.03443 0.03806 0.04410 0.04484 Eigenvalues --- 0.04842 0.05211 0.05347 0.05445 0.05552 Eigenvalues --- 0.05837 0.06042 0.06559 0.07264 0.07812 Eigenvalues --- 0.08041 0.08888 0.08980 0.09524 0.10705 Eigenvalues --- 0.12335 0.13566 0.13928 0.14133 0.14642 Eigenvalues --- 0.14783 0.15081 0.15464 0.15554 0.15594 Eigenvalues --- 0.15754 0.15935 0.16086 0.16141 0.16307 Eigenvalues --- 0.17632 0.18475 0.19250 0.20408 0.20633 Eigenvalues --- 0.21313 0.21738 0.21996 0.22191 0.22322 Eigenvalues --- 0.22909 0.23160 0.23534 0.24165 0.24482 Eigenvalues --- 0.24730 0.24938 0.26156 0.26917 0.28208 Eigenvalues --- 0.28671 0.30354 0.30475 0.30836 0.31075 Eigenvalues --- 0.31928 0.32521 0.33581 0.34189 0.34339 Eigenvalues --- 0.34473 0.34721 0.34768 0.34998 0.35333 Eigenvalues --- 0.35360 0.35523 0.35548 0.35641 0.35739 Eigenvalues --- 0.36001 0.36206 0.36323 0.37175 0.37195 Eigenvalues --- 0.37759 0.38334 0.39556 0.40548 0.40844 Eigenvalues --- 0.42311 0.43252 0.43611 0.44786 0.45187 Eigenvalues --- 0.45665 0.46054 0.46430 0.47426 0.48095 Eigenvalues --- 0.48509 0.48968 0.49706 0.50561 0.51677 Eigenvalues --- 0.52994 0.53965 0.55265 0.56611 0.59038 Eigenvalues --- 0.59994 0.64744 1.26747 Eigenvalue 1 is 2.77D-09 Eigenvector: D19 D18 D36 D38 D17 1 -0.38398 -0.33191 0.24414 0.23828 -0.23681 D37 D13 D16 D54 D55 1 0.21638 0.19702 -0.16106 0.15398 0.14526 En-DIIS/RFO-DIIS IScMMF= 0 using points: 149 148 147 146 145 RFO step: Lambda=-2.97569896D-11. DidBck=T Rises=F RFO-DIIS coefs: 0.04984 0.06609 0.32120 0.00811 0.55476 Iteration 1 RMS(Cart)= 0.00001927 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27539 0.00000 0.00000 0.00000 0.00000 3.27539 R2 3.24657 0.00000 0.00000 0.00000 0.00000 3.24657 R3 2.55986 0.00000 0.00000 0.00000 0.00000 2.55986 R4 2.54146 0.00000 0.00000 0.00000 0.00000 2.54146 R5 2.65407 0.00000 0.00000 0.00000 0.00000 2.65406 R6 1.84110 0.00000 0.00000 0.00000 0.00000 1.84110 R7 2.55558 0.00000 0.00000 0.00000 0.00000 2.55558 R8 2.54013 0.00000 0.00000 0.00000 0.00000 2.54013 R9 2.73568 0.00000 0.00000 0.00000 0.00000 2.73568 R10 2.49454 0.00000 0.00000 0.00000 0.00000 2.49454 R11 2.56897 0.00000 0.00000 0.00000 0.00000 2.56897 R12 2.49730 0.00000 0.00000 0.00000 0.00000 2.49730 R13 2.46222 0.00000 0.00000 0.00000 0.00000 2.46222 R14 2.60716 0.00000 0.00000 0.00000 0.00000 2.60716 R15 2.19182 0.00000 0.00000 0.00000 0.00000 2.19181 R16 2.04249 0.00000 0.00000 0.00000 0.00000 2.04249 R17 2.04181 0.00000 0.00000 0.00000 0.00000 2.04181 R18 2.93579 0.00000 0.00000 0.00000 0.00000 2.93579 R19 2.06050 0.00000 0.00000 0.00000 0.00000 2.06050 R20 2.06040 0.00000 0.00000 0.00000 0.00000 2.06040 R21 2.95522 0.00000 0.00000 0.00000 0.00000 2.95522 R22 2.88413 0.00000 0.00000 0.00000 0.00000 2.88413 R23 2.90171 0.00000 0.00000 0.00000 0.00000 2.90171 R24 2.84683 0.00000 0.00000 0.00000 0.00000 2.84683 R25 2.06379 0.00000 0.00000 0.00000 0.00000 2.06379 R26 2.06364 0.00000 0.00000 0.00000 0.00000 2.06364 R27 2.06424 0.00000 0.00000 0.00000 0.00000 2.06424 R28 2.06410 0.00000 0.00000 0.00000 0.00000 2.06410 R29 2.58135 0.00000 0.00000 0.00000 0.00000 2.58135 R30 2.04049 0.00000 0.00000 0.00000 0.00000 2.04049 R31 2.78674 0.00000 0.00000 0.00000 0.00000 2.78673 R32 2.71258 0.00000 0.00000 0.00000 0.00000 2.71258 R33 2.64609 0.00000 0.00000 0.00000 0.00000 2.64609 R34 2.64536 0.00000 0.00000 0.00000 0.00000 2.64535 R35 2.61841 0.00000 0.00000 0.00000 0.00000 2.61841 R36 2.04922 0.00000 0.00000 0.00000 0.00000 2.04922 R37 2.64503 0.00000 0.00000 0.00000 0.00000 2.64503 R38 2.04820 0.00000 0.00000 0.00000 0.00000 2.04820 R39 2.64400 0.00000 0.00000 0.00000 0.00000 2.64400 R40 2.61939 0.00000 0.00000 0.00000 0.00000 2.61939 R41 2.04843 0.00000 0.00000 0.00000 0.00000 2.04843 R42 2.04765 0.00000 0.00000 0.00000 0.00000 2.04765 R43 2.63380 0.00000 0.00000 0.00000 0.00000 2.63380 R44 2.63595 0.00000 0.00000 0.00000 0.00000 2.63594 R45 2.61785 0.00000 0.00000 0.00000 0.00000 2.61785 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61717 0.00000 0.00000 0.00000 0.00000 2.61717 R48 2.62746 0.00000 0.00000 0.00000 0.00000 2.62747 R49 2.04688 0.00000 0.00000 0.00000 0.00000 2.04688 R50 2.61597 0.00000 0.00000 0.00000 0.00000 2.61597 R51 2.04730 0.00000 0.00000 0.00000 0.00000 2.04730 A1 1.56332 0.00000 0.00000 0.00000 0.00000 1.56333 A2 1.86064 0.00000 0.00000 0.00000 0.00000 1.86063 A3 1.91280 0.00000 0.00000 0.00000 0.00000 1.91280 A4 2.11298 0.00000 0.00000 0.00000 0.00000 2.11298 A5 2.25553 0.00000 0.00000 0.00000 0.00000 2.25553 A6 1.78838 0.00000 0.00000 0.00000 0.00000 1.78837 A7 1.78572 0.00000 0.00000 0.00000 0.00000 1.78572 A8 1.95767 0.00000 0.00000 0.00000 0.00000 1.95767 A9 2.00893 0.00000 0.00000 0.00000 0.00000 2.00894 A10 2.12277 0.00000 0.00000 0.00000 0.00000 2.12277 A11 2.15146 0.00000 0.00000 0.00000 0.00000 2.15146 A12 1.92894 0.00000 0.00000 0.00000 0.00000 1.92894 A13 2.14437 0.00000 0.00000 0.00000 0.00000 2.14437 A14 2.20985 0.00000 0.00000 0.00000 0.00000 2.20985 A15 1.95449 0.00000 0.00000 0.00000 0.00000 1.95449 A16 1.90065 0.00000 0.00000 0.00000 0.00000 1.90065 A17 1.86028 0.00000 0.00000 0.00000 0.00000 1.86028 A18 1.93133 0.00000 0.00000 0.00001 0.00001 1.93134 A19 1.91787 0.00000 0.00000 0.00000 0.00000 1.91787 A20 1.89709 0.00000 0.00000 0.00000 0.00000 1.89709 A21 1.91354 0.00000 0.00000 0.00000 0.00000 1.91354 A22 1.92945 0.00000 0.00000 0.00000 0.00000 1.92945 A23 1.86964 0.00000 0.00000 0.00000 0.00000 1.86964 A24 1.91501 0.00000 0.00000 0.00000 0.00000 1.91501 A25 1.90809 0.00000 0.00000 0.00000 0.00000 1.90809 A26 1.92754 0.00000 0.00000 0.00000 0.00000 1.92754 A27 1.94412 0.00000 0.00000 0.00000 0.00000 1.94412 A28 1.92663 0.00000 0.00000 0.00000 0.00000 1.92663 A29 1.88490 0.00000 0.00000 0.00000 0.00000 1.88489 A30 1.91483 0.00000 0.00000 0.00000 0.00000 1.91484 A31 1.90223 0.00000 0.00000 0.00000 0.00000 1.90222 A32 1.88994 0.00000 0.00000 0.00000 0.00000 1.88994 A33 1.92285 0.00000 0.00000 0.00000 0.00000 1.92285 A34 1.92531 0.00000 0.00000 0.00000 0.00000 1.92531 A35 1.92877 0.00000 0.00000 0.00000 0.00000 1.92877 A36 1.89867 0.00000 0.00000 0.00000 0.00000 1.89867 A37 1.89667 0.00000 0.00000 0.00000 0.00000 1.89667 A38 1.89083 0.00000 0.00000 0.00000 0.00000 1.89083 A39 1.98478 0.00000 0.00000 0.00000 0.00000 1.98477 A40 2.14638 0.00000 0.00000 0.00000 0.00000 2.14638 A41 2.15193 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0.00000 0.00000 0.00000 2.08788 A61 2.09572 0.00000 0.00000 0.00000 0.00000 2.09572 A62 2.09958 0.00000 0.00000 0.00000 0.00000 2.09958 A63 2.10633 0.00000 0.00000 0.00000 0.00000 2.10633 A64 2.08526 0.00000 0.00000 0.00000 0.00000 2.08526 A65 2.09157 0.00000 0.00000 0.00000 0.00000 2.09157 A66 2.09924 0.00000 0.00000 0.00000 0.00000 2.09924 A67 2.13976 0.00000 0.00000 0.00000 0.00000 2.13976 A68 2.04377 0.00000 0.00000 0.00000 0.00000 2.04377 A69 2.09303 0.00000 0.00000 0.00000 0.00000 2.09304 A70 2.08884 0.00000 0.00000 0.00000 0.00000 2.08884 A71 2.10130 0.00000 0.00000 0.00000 0.00000 2.10130 A72 2.06890 0.00000 0.00000 0.00000 0.00000 2.06891 A73 2.07603 0.00000 0.00000 0.00000 0.00000 2.07604 A74 2.13824 0.00000 0.00000 0.00000 0.00000 2.13824 A75 2.06201 0.00000 0.00000 0.00000 0.00000 2.06201 A76 2.10255 0.00000 0.00000 0.00000 0.00000 2.10255 A77 2.11863 0.00000 0.00000 0.00000 0.00000 2.11863 A78 2.08163 0.00000 0.00000 0.00000 0.00000 2.08163 A79 2.11828 0.00000 0.00000 0.00000 0.00000 2.11828 A80 2.08327 0.00000 0.00000 0.00000 0.00000 2.08327 A81 2.08377 0.00000 0.00000 0.00000 0.00000 2.08377 A82 2.05169 0.00000 0.00000 0.00000 0.00000 2.05169 A83 2.14768 0.00000 0.00000 0.00000 0.00000 2.14768 A84 3.14150 0.00000 0.00000 0.00000 0.00000 3.14150 A85 3.14190 0.00000 -0.00001 0.00000 -0.00001 3.14189 D1 0.00025 0.00000 0.00000 0.00000 0.00000 0.00025 D2 3.12761 0.00000 0.00000 0.00000 0.00000 3.12761 D3 0.00807 0.00000 0.00000 0.00000 0.00000 0.00807 D4 -3.11309 0.00000 0.00000 0.00001 0.00000 -3.11309 D5 1.26434 0.00000 0.00001 0.00000 0.00000 1.26434 D6 -0.84911 0.00000 0.00001 0.00000 0.00001 -0.84910 D7 -2.95013 0.00000 0.00001 0.00000 0.00000 -2.95013 D8 0.00508 0.00000 0.00000 0.00000 0.00000 0.00508 D9 3.08666 0.00000 0.00000 -0.00001 0.00000 3.08666 D10 -0.00609 0.00000 0.00000 0.00000 0.00000 -0.00609 D11 -3.14016 0.00000 0.00000 0.00000 0.00000 -3.14016 D12 -3.08131 0.00000 -0.00001 0.00000 0.00000 -3.08131 D13 0.06781 0.00000 -0.00001 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2.04344 D51 -1.06626 0.00000 0.00000 0.00000 0.00000 -1.06626 D52 -2.13104 0.00000 -0.00001 0.00001 0.00000 -2.13105 D53 1.04243 0.00000 0.00000 0.00000 0.00000 1.04244 D54 1.00706 0.00000 -0.00002 0.00001 -0.00001 1.00705 D55 3.10353 0.00000 -0.00002 0.00001 -0.00001 3.10352 D56 -1.08914 0.00000 -0.00002 0.00001 -0.00001 -1.08916 D57 -1.13153 0.00000 -0.00002 0.00001 -0.00002 -1.13155 D58 0.96494 0.00000 -0.00002 0.00001 -0.00002 0.96492 D59 3.05545 0.00000 -0.00002 0.00001 -0.00002 3.05544 D60 3.08503 0.00000 -0.00003 0.00001 -0.00002 3.08501 D61 -1.10169 0.00000 -0.00002 0.00001 -0.00002 -1.10170 D62 0.98883 0.00000 -0.00003 0.00001 -0.00002 0.98881 D63 2.36969 0.00000 0.00000 0.00000 0.00000 2.36969 D64 -0.78749 0.00000 0.00000 -0.00001 0.00000 -0.78749 D65 -1.76456 0.00000 0.00000 0.00000 0.00000 -1.76456 D66 1.36145 0.00000 0.00000 0.00000 0.00000 1.36145 D67 0.30966 0.00000 0.00000 0.00000 0.00000 0.30966 D68 -2.84752 0.00000 0.00000 0.00000 0.00000 -2.84752 D69 -0.01466 0.00000 0.00000 0.00000 0.00000 -0.01466 D70 3.13763 0.00000 0.00000 0.00000 0.00001 3.13764 D71 3.10444 0.00000 0.00000 -0.00001 0.00000 3.10444 D72 -0.02645 0.00000 0.00000 -0.00001 0.00000 -0.02645 D73 2.83198 0.00000 0.00000 0.00001 0.00001 2.83199 D74 -0.30740 0.00000 0.00000 0.00001 0.00001 -0.30739 D75 -0.32081 0.00000 0.00000 0.00001 0.00001 -0.32080 D76 2.82300 0.00000 0.00000 0.00001 0.00001 2.82301 D77 3.13259 0.00000 0.00000 0.00000 0.00000 3.13258 D78 -0.02755 0.00000 0.00000 0.00000 0.00000 -0.02754 D79 -0.01120 0.00000 0.00000 0.00000 0.00000 -0.01121 D80 3.11185 0.00000 0.00000 0.00000 0.00000 3.11185 D81 -3.13622 0.00000 0.00000 0.00000 0.00000 -3.13623 D82 -0.00115 0.00000 0.00000 0.00000 0.00000 -0.00115 D83 0.00754 0.00000 0.00000 0.00000 0.00000 0.00754 D84 -3.14057 0.00000 0.00000 0.00000 0.00000 -3.14057 D85 0.00728 0.00000 0.00000 0.00000 0.00000 0.00728 D86 3.13921 0.00000 0.00000 0.00000 0.00000 3.13921 D87 -3.11603 0.00000 0.00000 0.00000 0.00000 -3.11603 D88 0.01591 0.00000 0.00000 0.00000 -0.00001 0.01590 D89 3.13798 0.00000 0.00000 0.00000 0.00000 3.13798 D90 0.00040 0.00000 0.00000 0.00000 0.00000 0.00040 D91 0.00602 0.00000 0.00001 0.00000 0.00000 0.00603 D92 -3.13155 0.00000 0.00001 0.00000 0.00000 -3.13155 D93 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D94 0.00317 0.00000 0.00000 0.00000 0.00000 0.00317 D95 -0.00401 0.00000 0.00000 0.00000 0.00000 -0.00402 D96 3.14074 0.00000 0.00000 0.00000 0.00000 3.14074 D97 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00001 D98 -3.13507 0.00000 0.00000 0.00000 0.00000 -3.13507 D99 3.13841 0.00000 0.00000 0.00000 0.00000 3.13841 D100 0.00335 0.00000 0.00000 0.00000 0.00000 0.00335 D101 -3.10966 0.00000 0.00001 0.00000 0.00000 -3.10966 D102 0.02719 0.00000 0.00001 0.00000 0.00000 0.02719 D103 0.00176 0.00000 0.00000 0.00000 0.00000 0.00176 D104 3.13861 0.00000 0.00000 0.00000 0.00000 3.13861 D105 -0.02214 0.00000 0.00000 0.00000 0.00000 -0.02214 D106 3.10872 0.00000 0.00000 0.00000 0.00000 3.10872 D107 -3.13280 0.00000 0.00001 0.00000 0.00000 -3.13280 D108 -0.00194 0.00000 0.00000 0.00000 0.00000 -0.00193 D109 3.13917 0.00000 0.00000 0.00000 0.00000 3.13917 D110 -0.00043 0.00000 0.00000 0.00000 0.00000 -0.00043 D111 0.00235 0.00000 0.00000 0.00000 0.00000 0.00235 D112 -3.13725 0.00000 0.00000 0.00000 0.00000 -3.13725 D113 -3.14042 0.00000 0.00000 0.00000 0.00000 -3.14042 D114 0.00062 0.00000 0.00000 0.00000 0.00000 0.00062 D115 -0.00083 0.00000 0.00000 0.00000 0.00000 -0.00083 D116 3.14022 0.00000 0.00000 0.00000 0.00000 3.14022 D117 0.00069 0.00000 0.00000 0.00000 0.00000 0.00069 D118 3.14116 0.00000 0.00000 0.00000 0.00000 3.14116 D119 -3.14035 0.00000 0.00000 0.00000 0.00000 -3.14035 D120 0.00012 0.00000 0.00000 0.00000 0.00000 0.00012 D121 3.13177 0.00000 0.00000 0.00000 0.00000 3.13176 D122 0.00072 0.00000 0.00000 0.00000 0.00000 0.00071 D123 -0.00873 0.00000 0.00000 0.00000 0.00000 -0.00873 D124 -3.13978 0.00000 0.00000 0.00000 0.00000 -3.13978 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000128 0.000006 NO RMS Displacement 0.000019 0.000004 NO Predicted change in Energy=-5.990222D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992904 7.927675 6.677241 2 9 0 -2.007021 10.812349 2.835661 3 9 0 2.412020 9.469443 -0.000119 4 8 0 1.072986 8.393436 4.471209 5 7 0 1.117262 11.169698 5.084431 6 7 0 2.151782 10.906540 5.914722 7 7 0 2.699669 12.550840 4.462345 8 7 0 -0.511384 7.358192 6.486231 9 7 0 3.789799 4.281899 11.978601 10 6 0 3.071530 11.759308 5.503149 11 6 0 1.464078 12.145309 4.227274 12 6 0 -0.104878 10.396145 5.145316 13 6 0 -0.064483 9.169028 4.193431 14 6 0 -1.365198 8.319453 4.372165 15 6 0 -1.373772 7.104253 3.433536 16 6 0 -1.499384 7.859311 5.800361 17 6 0 -2.209268 7.235642 8.040534 18 6 0 -0.890949 7.007098 7.765330 19 6 0 2.997854 4.744251 11.268444 20 6 0 0.109684 6.428974 8.681398 21 6 0 -0.108411 6.398423 10.064220 22 6 0 0.832809 5.843581 10.916361 23 6 0 2.017514 5.316176 10.389628 24 6 0 2.251299 5.348958 9.010545 25 6 0 1.300616 5.902626 8.167347 26 6 0 0.062454 9.652392 2.751355 27 6 0 1.187975 9.325462 1.997130 28 6 0 1.313247 9.799681 0.701560 29 6 0 0.352927 10.600268 0.105801 30 6 0 -0.775609 10.932582 0.846862 31 6 0 -0.899271 10.457753 2.141296 32 1 0 4.042612 11.816628 5.974235 33 1 0 0.794604 12.524712 3.468797 34 1 0 0.904682 7.946534 5.320415 35 1 0 -2.219796 8.957049 4.135855 36 1 0 -2.757792 7.022012 8.945745 37 1 0 -1.011601 6.825518 10.485832 38 1 0 0.658209 5.825399 11.985913 39 1 0 3.170029 4.940488 8.605449 40 1 0 1.475448 5.924316 7.098196 41 1 0 1.961288 8.705442 2.430137 42 1 0 0.485426 10.953802 -0.909431 43 1 0 -1.558937 11.555855 0.432551 44 1 0 -0.946207 11.045176 4.900719 45 1 0 -0.210264 10.061437 6.177619 46 1 0 -0.494601 6.482330 3.614657 47 1 0 -2.270382 6.502901 3.599943 48 1 0 -1.365052 7.426665 2.389964 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.904186 0.000000 3 F 8.727966 5.419683 0.000000 4 O 4.649190 4.244124 4.789946 0.000000 5 N 5.471858 3.865981 5.515425 2.843524 0.000000 6 N 5.993570 5.175435 6.092481 3.092446 1.352356 7 N 7.660601 5.274597 5.430593 4.464323 2.190560 8 N 2.553183 5.243547 7.421348 2.764466 4.375513 9 N 9.348860 12.642913 13.126258 8.980354 10.105138 10 C 7.268925 5.814113 5.997032 4.048231 2.083778 11 C 6.607228 3.970125 5.092122 3.780080 1.344178 12 C 4.096442 3.020906 5.802504 2.419220 1.447660 13 C 4.035582 2.884007 4.879465 1.404470 2.488590 14 C 2.848910 2.997884 5.891241 2.441316 3.846274 15 C 3.717692 3.808994 5.631726 2.953876 5.045647 16 C 1.733262 4.215160 7.178940 2.944320 4.279959 17 C 1.718011 6.318578 9.539302 4.985354 5.939793 18 C 2.539610 6.326705 8.790618 4.078015 5.342975 19 C 8.191612 11.531799 12.233199 7.951356 9.114000 20 C 3.986076 7.607039 9.482296 4.744760 6.035549 21 C 4.704311 8.679834 10.820104 6.054547 7.004687 22 C 6.078624 9.902070 11.610785 6.935375 7.903154 23 C 6.760624 10.171883 11.196076 6.737162 7.951056 24 C 6.292516 9.279608 9.909405 5.591319 7.112062 25 C 4.975496 7.966977 8.981365 4.462890 6.105739 26 C 5.265211 2.373886 3.622781 2.358822 2.976252 27 C 6.429385 3.622425 2.346918 2.646311 3.596892 28 C 7.599744 4.074808 1.344884 4.030571 4.596185 29 C 7.843542 3.614757 2.351563 4.944227 5.069044 30 C 6.923813 2.342254 3.608204 4.795879 4.647169 31 C 5.599946 1.354618 4.065349 3.685064 3.638037 32 H 8.069490 6.888925 6.622765 4.774517 3.125371 33 H 6.765507 3.343972 4.897355 4.260255 2.133177 34 H 4.127046 4.781726 5.735800 0.974268 3.238775 35 H 2.848851 2.275503 6.230774 3.357459 4.114799 36 H 2.453898 7.229345 10.618162 6.047903 6.865063 37 H 4.432345 8.683939 11.343134 6.555880 7.251145 38 H 6.777329 10.756404 12.649896 7.952209 8.740865 39 H 7.114986 9.724764 9.754067 5.780345 7.444090 40 H 4.914959 7.361362 7.989441 3.627615 5.630060 41 H 6.571669 4.511206 2.587084 2.247755 3.718899 42 H 8.877714 4.500890 2.596524 5.987653 6.030937 43 H 7.363159 2.555097 4.506531 5.765299 5.380627 44 H 4.130837 2.333237 6.146449 3.360557 2.075371 45 H 3.541984 3.867931 6.737306 2.709390 2.045881 46 H 4.208320 4.652237 5.517055 2.615977 5.170083 47 H 3.467244 4.384613 6.609517 3.938444 5.954732 48 H 4.613205 3.474712 4.914439 3.348172 5.237588 6 7 8 9 10 6 N 0.000000 7 N 2.261261 0.000000 8 N 4.473237 6.431995 0.000000 9 N 9.129053 11.227550 7.624296 0.000000 10 C 1.320054 1.359439 5.759649 9.917613 0.000000 11 C 2.203399 1.321514 5.649940 11.283850 2.088243 12 C 2.438238 3.602033 3.345514 9.962244 3.475029 13 C 3.300549 4.376014 2.955635 9.967366 4.273113 14 C 4.630513 5.868211 2.474327 10.036618 5.726804 15 C 5.748322 6.878712 3.182317 10.375273 6.761180 16 C 4.757068 6.436829 1.302951 8.885043 6.015943 17 C 6.083858 8.071705 2.305144 7.760270 7.401939 18 C 5.280967 7.384803 1.379649 6.862052 6.588035 19 C 8.206825 10.361212 6.482051 1.159859 9.080478 20 C 5.645641 7.873097 2.463316 5.387461 6.876501 21 C 6.530691 8.781716 3.726332 4.831209 7.723632 22 C 7.238069 9.493514 4.871032 3.508703 8.325297 23 C 7.162051 9.377546 5.079533 2.595296 8.154911 24 C 6.362448 8.529611 4.247540 3.509267 7.353040 25 C 5.553194 7.738420 2.868478 4.832023 6.673442 26 C 3.993128 4.275908 4.420627 11.308287 4.589772 27 C 4.333158 4.331924 5.187485 11.482020 4.665143 28 C 5.394937 4.861538 6.538545 12.796519 5.476035 29 C 6.088781 5.318967 7.208882 13.881544 6.153499 30 C 5.852650 5.269539 6.681958 13.747370 6.096308 31 C 4.873303 4.766619 5.351280 12.526018 5.363149 32 H 2.099295 2.151366 6.393644 9.637867 1.080837 33 H 3.231558 2.148743 6.124006 12.220145 3.147829 34 H 3.266511 5.015764 1.926270 8.129262 4.389290 35 H 5.106426 6.101071 3.316517 10.930734 6.141684 36 H 6.955615 8.969542 3.347921 7.718639 8.262835 37 H 6.896143 9.101386 4.065805 5.634874 8.114270 38 H 8.056557 10.295785 5.827856 3.491319 9.113815 39 H 6.623490 8.677788 4.887655 3.492279 7.492014 40 H 5.165326 7.235830 2.525470 5.645539 6.256100 41 H 4.125949 4.411594 4.937720 10.681028 4.472376 42 H 7.024817 6.025727 8.283590 14.884037 6.961175 43 H 6.651710 5.946845 7.440752 14.657104 6.869759 44 H 3.262662 3.968829 4.036926 10.875114 4.124939 45 H 2.522415 4.196069 2.737417 9.113450 3.756042 46 H 5.645111 6.910047 3.002224 9.651609 6.643056 47 H 6.656259 7.875450 3.486582 10.576415 7.732273 48 H 6.074667 6.861041 4.184835 11.331550 6.938803 11 12 13 14 15 11 C 0.000000 12 C 2.522697 0.000000 13 C 3.346026 1.553555 0.000000 14 C 4.760564 2.549278 1.563836 0.000000 15 C 5.839149 3.921331 2.560269 1.535517 0.000000 16 C 5.443022 2.968039 2.521214 1.506479 2.487520 17 C 7.220751 4.774885 4.810227 3.917145 4.683988 18 C 6.668224 4.355230 4.256225 3.668891 4.359702 19 C 10.329869 8.891768 8.888889 8.909374 9.277203 20 C 7.372251 5.318680 5.261185 4.931396 5.495152 21 C 8.340825 6.338565 6.491867 6.137536 6.787142 22 C 9.211632 7.410133 7.553907 7.334008 7.902592 23 C 9.215094 7.603515 7.587623 7.528098 7.942622 24 C 8.348041 6.779799 6.569655 6.589193 6.879334 25 C 7.383901 5.594623 5.322113 5.229820 5.568234 26 C 3.218310 2.512413 1.526217 2.538098 3.003520 27 C 3.605733 3.567759 2.533152 3.629261 3.682333 28 C 4.237379 4.702533 3.806446 4.778963 4.684986 29 C 4.539641 5.064382 4.351023 5.133803 5.126152 30 C 4.232504 4.383418 3.849072 4.427620 4.658840 31 C 3.575551 3.107892 2.562995 3.125091 3.625052 32 H 3.131891 4.461677 5.200892 6.636360 7.615698 33 H 1.080477 2.854922 3.538890 4.813006 5.838192 34 H 4.374653 2.655271 1.924542 2.488092 3.075891 35 H 4.872811 2.750070 2.166478 1.092112 2.154498 36 H 8.144711 5.732886 5.869248 4.953817 5.683900 37 H 8.578969 6.487884 6.781104 6.303475 7.067089 38 H 10.039281 8.262433 8.510282 8.263391 8.882993 39 H 8.601635 7.243047 6.914370 7.064445 7.216418 40 H 6.851501 5.129174 4.619220 4.608383 4.789576 41 H 3.912749 3.807849 2.725411 3.871171 3.833176 42 H 5.363132 6.108961 5.433877 6.185456 6.094014 43 H 4.887330 5.066495 4.698357 5.102195 5.371868 44 H 2.733733 1.090368 2.190348 2.807933 4.226856 45 H 3.309047 1.090315 2.180516 2.761892 4.198653 46 H 6.023375 4.220515 2.781785 2.169511 1.092032 47 H 6.795330 4.715394 3.510905 2.171531 1.092349 48 H 5.800455 4.242383 2.824855 2.173981 1.092277 16 17 18 19 20 16 C 0.000000 17 C 2.431311 0.000000 18 C 2.226559 1.365993 0.000000 19 C 7.734899 6.613664 5.702198 0.000000 20 C 3.596572 2.537510 1.474677 4.227602 0.000000 21 C 4.716936 3.034772 2.503546 3.719586 1.400248 22 C 5.972918 4.411627 3.775461 2.453550 2.420879 23 C 6.316444 5.202718 4.266767 1.435438 2.792165 24 C 5.538481 4.939348 3.764798 2.453797 2.421010 25 C 4.155868 3.756634 2.486851 3.720114 1.399861 26 C 3.866641 6.243141 5.748609 10.259006 6.749671 27 C 4.882219 7.240948 6.555065 10.498591 7.364223 28 C 6.137891 8.534808 7.909099 11.834454 8.745744 29 C 6.585736 8.991414 8.551403 12.879952 9.539377 30 C 5.874181 8.214113 7.955372 12.694244 9.079988 31 C 4.527780 6.848292 6.598247 11.451485 7.747385 32 H 6.812071 8.021286 7.118963 8.895993 7.198853 33 H 5.697766 7.609092 7.193425 11.234962 8.049742 34 H 2.453057 4.195367 3.175601 7.072131 3.772429 35 H 2.120048 4.267303 4.329116 9.790064 5.699088 36 H 3.489713 1.079779 2.208779 6.611397 2.940066 37 H 4.822893 2.753560 2.729223 4.584744 2.161136 38 H 6.859523 5.077128 4.648614 2.675366 3.403675 39 H 6.179924 5.875687 4.633380 2.675760 3.403979 40 H 3.778651 4.023023 2.686507 4.593608 2.150935 41 H 4.904141 7.143556 6.283623 9.740696 6.905722 42 H 7.650925 10.059222 9.629245 13.898613 10.611279 43 H 6.517774 8.773173 8.654887 13.585980 9.854577 44 H 3.356351 5.095715 4.951276 9.788013 6.059518 45 H 2.579440 3.930850 3.509010 8.030005 4.423354 46 H 2.771817 4.805825 4.202447 8.590612 5.102928 47 H 2.697430 4.501054 4.416730 9.468530 5.611716 48 H 3.440354 5.716479 5.412521 10.249766 6.538530 21 22 23 24 25 21 C 0.000000 22 C 1.385601 0.000000 23 C 2.407635 1.399689 0.000000 24 C 2.789236 2.426706 1.399142 0.000000 25 C 2.414394 2.789159 2.407571 1.386120 0.000000 26 C 8.005966 9.042555 8.998235 7.904938 6.702743 27 C 8.679061 9.581353 9.337908 8.132111 7.056917 28 C 10.062259 10.964657 10.698433 9.472492 8.421709 29 C 10.818430 11.820515 11.681163 10.510687 9.378405 30 C 10.293854 11.396480 11.419717 10.343344 9.121441 31 C 8.937356 10.064415 10.147829 9.122087 7.867781 32 H 7.957130 8.390754 8.114962 7.366053 6.877770 33 H 9.046903 10.005258 10.067592 9.182831 8.135383 34 H 5.091826 5.978478 5.818428 4.709336 3.526946 35 H 6.793381 8.061473 8.385728 7.534695 6.162446 36 H 2.942629 4.261976 5.272401 5.281505 4.281308 37 H 1.084398 2.133402 3.385691 3.873399 3.401977 38 H 2.146850 1.083862 2.157578 3.408481 3.872995 39 H 3.873210 3.408591 2.157018 1.083981 2.147638 40 H 3.395686 3.872711 3.390751 2.142443 1.083569 41 H 8.239248 9.026611 8.651230 7.392690 6.419334 42 H 11.896433 12.887373 12.720018 11.529897 10.419540 43 H 11.021442 12.176239 12.282833 11.252798 9.998156 44 H 6.996853 8.149199 8.469546 7.717617 6.493451 45 H 5.341695 6.429151 6.724694 6.024303 4.851545 46 H 6.461659 7.448819 7.319212 6.159554 4.928068 47 H 6.817030 7.974614 8.117523 7.145054 5.828682 48 H 7.844146 8.946296 8.938151 7.824766 6.542679 26 27 28 29 30 26 C 0.000000 27 C 1.393749 0.000000 28 C 2.405792 1.385308 0.000000 29 C 2.825208 2.428901 1.384949 0.000000 30 C 2.443017 2.785968 2.380735 1.390395 0.000000 31 C 1.394882 2.378962 2.720503 2.394065 1.384310 32 H 5.559904 5.492925 6.270456 7.037885 7.091315 33 H 3.049753 3.543409 3.918212 3.899783 3.446011 34 H 3.196774 3.609144 4.993486 5.876983 5.634939 35 H 2.758443 4.040145 4.998680 5.055730 4.099497 36 H 7.296790 8.316141 9.604967 10.031206 9.209425 37 H 8.304634 9.118438 10.487256 11.129048 10.480144 38 H 10.013883 10.597494 11.981678 12.807405 12.337650 39 H 8.132003 8.174742 9.462075 10.593073 10.567352 40 H 5.898315 6.137696 7.480756 8.486352 8.320407 41 H 2.146034 1.081634 2.145995 3.402900 3.867495 42 H 3.908187 3.404874 2.147691 1.083161 2.162227 43 H 3.410123 3.868861 3.377270 2.162206 1.083386 44 H 2.752637 3.992866 4.928420 4.987678 4.059007 45 H 3.461355 4.469141 5.690064 6.121642 5.430975 46 H 3.332400 3.678431 4.770667 5.476111 5.248276 47 H 4.010177 4.743005 5.666726 5.989925 5.425484 48 H 2.668752 3.205884 3.956665 4.270902 3.875572 31 32 33 34 35 31 C 0.000000 32 H 6.400014 0.000000 33 H 2.983922 4.162711 0.000000 34 H 4.434779 5.025108 4.939668 0.000000 35 H 2.823856 7.125629 4.718029 3.490943 0.000000 36 H 7.845950 8.835367 8.537926 5.235597 5.212375 37 H 9.101485 8.414914 9.218567 5.622309 6.806275 38 H 10.990948 9.137248 10.837005 6.999202 8.928245 39 H 9.422563 7.413906 9.462997 4.995954 8.072190 40 H 7.124760 6.524796 7.563155 2.752389 5.623857 41 H 3.367020 5.154806 4.126354 3.169552 4.522636 42 H 3.386795 7.796339 4.661784 6.930398 6.063015 43 H 2.135602 7.883884 3.961897 6.556510 4.572197 44 H 2.821646 5.160998 2.696266 3.633664 2.562678 45 H 4.113843 4.605325 3.796736 2.539827 3.070293 46 H 4.258936 7.389767 6.180106 2.647923 3.061402 47 H 4.432658 8.586435 6.758221 3.889105 2.512490 48 H 3.076732 7.833365 5.640751 3.742927 2.474024 36 37 38 39 40 36 H 0.000000 37 H 2.336591 0.000000 38 H 4.726898 2.457386 0.000000 39 H 6.291868 4.957339 4.303469 0.000000 40 H 4.747493 4.298099 4.956555 2.472111 0.000000 41 H 8.219294 8.790131 10.065064 7.332831 5.455408 42 H 11.095130 12.212119 13.878770 11.571516 9.507784 43 H 9.719437 11.124034 13.085642 11.529201 9.238644 44 H 5.985810 7.000234 8.945401 8.242308 6.075897 45 H 4.836375 5.447386 7.241170 6.598853 4.561234 46 H 5.816682 6.899139 8.475757 6.380815 4.040732 47 H 5.393017 7.007430 8.908431 7.556077 5.157885 48 H 6.714293 8.125847 9.936794 8.085808 5.700259 41 42 43 44 45 41 H 0.000000 42 H 4.287891 0.000000 43 H 4.950474 2.518492 0.000000 44 H 4.475674 5.984627 4.538805 0.000000 45 H 4.538501 7.176809 6.087530 1.771956 0.000000 46 H 3.518054 6.435984 6.082702 4.762086 4.411308 47 H 4.911890 6.909374 6.005904 4.906905 4.853008 48 H 3.563905 5.172133 4.573758 4.424132 4.756248 46 47 48 46 H 0.000000 47 H 1.775961 0.000000 48 H 1.774635 1.771162 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2319124 0.0729732 0.0655468 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.4768791490 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4344229144 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-13308.chk" B after Tr= -0.000005 0.000001 0.000001 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 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 2.33D-15 for 3673 3560. Iteration 1 A^-1*A deviation from unit magnitude is 8.44D-15 for 3672. Iteration 1 A^-1*A deviation from orthogonality is 2.16D-15 for 3670 3471. Error on total polarization charges = 0.01037 SCF Done: E(RwB97XD) = -1794.99735037 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 -0.000000708 0.000002090 0.000001191 2 9 0.000000202 0.000001881 0.000001455 3 9 -0.000001543 -0.000000620 -0.000000755 4 8 -0.000000354 -0.000000574 -0.000000570 5 7 0.000000862 -0.000000999 -0.000000498 6 7 0.000001917 -0.000000580 -0.000000434 7 7 0.000002075 -0.000001752 -0.000000798 8 7 -0.000000150 0.000000368 0.000000874 9 7 -0.000000213 -0.000003113 -0.000001927 10 6 0.000002498 -0.000001502 -0.000000052 11 6 0.000001738 -0.000000319 0.000000908 12 6 0.000001607 0.000000027 0.000000171 13 6 -0.000000374 0.000001171 0.000000902 14 6 -0.000000937 0.000001492 0.000000248 15 6 -0.000001961 0.000001256 0.000000402 16 6 -0.000000017 0.000000940 0.000001154 17 6 0.000000053 0.000001208 0.000000437 18 6 0.000000097 0.000000466 -0.000000602 19 6 0.000000022 -0.000002450 -0.000001826 20 6 -0.000000192 -0.000000204 -0.000000059 21 6 0.000000312 -0.000000628 0.000000400 22 6 0.000000414 -0.000000966 -0.000000535 23 6 -0.000000008 -0.000001637 -0.000000774 24 6 -0.000000662 -0.000002021 -0.000001295 25 6 -0.000000084 -0.000001198 -0.000001324 26 6 -0.000000124 -0.000000021 0.000000106 27 6 -0.000000768 0.000000027 -0.000000369 28 6 -0.000001289 0.000000275 0.000000107 29 6 -0.000000902 0.000000722 0.000000280 30 6 -0.000000063 0.000001401 0.000000557 31 6 -0.000000092 0.000001355 0.000000514 32 1 0.000002452 -0.000002396 -0.000000980 33 1 0.000001789 -0.000000042 0.000000352 34 1 -0.000000369 -0.000000512 -0.000000180 35 1 -0.000000264 0.000001745 0.000001003 36 1 0.000000689 0.000001587 0.000001068 37 1 0.000001110 0.000000249 0.000000255 38 1 0.000000886 -0.000001017 -0.000000505 39 1 -0.000000885 -0.000002248 -0.000001668 40 1 -0.000001102 -0.000000917 -0.000000647 41 1 -0.000001137 -0.000000640 -0.000000568 42 1 -0.000001009 0.000000732 0.000000373 43 1 -0.000000141 0.000001915 0.000001304 44 1 0.000001292 0.000000623 0.000000747 45 1 0.000000970 0.000000538 0.000000267 46 1 -0.000001863 0.000000808 0.000000082 47 1 -0.000001924 0.000001952 0.000000715 48 1 -0.000001852 0.000001530 0.000000497 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003113 RMS 0.000001112 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000001166 RMS 0.000000217 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= 7.91D-11 DEPred=-5.99D-11 R=-1.32D+00 Trust test=-1.32D+00 RLast= 9.56D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 0 0 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 ITU= 0 -1 -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 ITU= -1 0 -1 0 -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 -1 ITU= -1 0 -1 -1 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 ITU= -1 0 0 -1 -1 -1 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 Eigenvalues --- 0.00000 0.00260 0.00421 0.00519 0.00740 Eigenvalues --- 0.00898 0.01013 0.01311 0.01390 0.01567 Eigenvalues --- 0.01721 0.01801 0.01939 0.01982 0.02042 Eigenvalues --- 0.02102 0.02118 0.02137 0.02190 0.02201 Eigenvalues --- 0.02237 0.02257 0.02299 0.02325 0.02453 Eigenvalues --- 0.02468 0.02610 0.02650 0.02765 0.03015 Eigenvalues --- 0.03149 0.03755 0.04116 0.04467 0.04490 Eigenvalues --- 0.04845 0.05160 0.05277 0.05432 0.05555 Eigenvalues --- 0.05739 0.06244 0.06744 0.07211 0.07791 Eigenvalues --- 0.08098 0.08941 0.09012 0.09452 0.11524 Eigenvalues --- 0.11952 0.13101 0.13923 0.14108 0.14430 Eigenvalues --- 0.14808 0.14954 0.15338 0.15493 0.15606 Eigenvalues --- 0.15753 0.15909 0.16095 0.16130 0.16192 Eigenvalues --- 0.17803 0.19076 0.19388 0.20108 0.20695 Eigenvalues --- 0.21075 0.21652 0.21929 0.22411 0.22816 Eigenvalues --- 0.22976 0.23255 0.23883 0.24460 0.24584 Eigenvalues --- 0.24981 0.25730 0.26226 0.27158 0.28415 Eigenvalues --- 0.29283 0.29989 0.30362 0.30913 0.31657 Eigenvalues --- 0.32337 0.32852 0.33211 0.34307 0.34447 Eigenvalues --- 0.34556 0.34604 0.34846 0.34983 0.35378 Eigenvalues --- 0.35457 0.35524 0.35553 0.35632 0.35819 Eigenvalues --- 0.35965 0.36243 0.36346 0.37217 0.37676 Eigenvalues --- 0.37848 0.39401 0.39623 0.40461 0.41278 Eigenvalues --- 0.41709 0.43297 0.43894 0.44400 0.45318 Eigenvalues --- 0.45643 0.46029 0.46364 0.47660 0.47996 Eigenvalues --- 0.48454 0.49156 0.49683 0.50611 0.51466 Eigenvalues --- 0.52703 0.54053 0.54926 0.56195 0.59291 Eigenvalues --- 0.60112 0.64721 1.27121 Eigenvalue 1 is 3.70D-08 Eigenvector: D55 D56 D54 D72 D61 1 -0.24435 -0.23967 -0.21876 0.20760 -0.17951 D49 D58 D62 D59 D30 1 -0.17865 -0.17830 -0.17483 -0.17362 0.16390 En-DIIS/RFO-DIIS IScMMF= 0 using points: 150 149 148 147 146 RFO step: Lambda=-2.44065831D-11. DidBck=T Rises=F RFO-DIIS coefs: 0.13326 0.16090 -0.16127 0.82693 0.04018 Iteration 1 RMS(Cart)= 0.00006393 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27539 0.00000 0.00000 0.00000 0.00000 3.27539 R2 3.24657 0.00000 0.00000 0.00000 0.00000 3.24657 R3 2.55986 0.00000 0.00000 0.00000 0.00000 2.55986 R4 2.54146 0.00000 0.00000 0.00000 0.00000 2.54146 R5 2.65406 0.00000 0.00000 -0.00001 0.00000 2.65406 R6 1.84110 0.00000 0.00000 0.00000 0.00000 1.84110 R7 2.55558 0.00000 0.00000 0.00000 0.00000 2.55558 R8 2.54013 0.00000 0.00000 0.00000 0.00000 2.54013 R9 2.73568 0.00000 0.00000 -0.00001 -0.00001 2.73567 R10 2.49454 0.00000 0.00000 0.00000 0.00000 2.49454 R11 2.56897 0.00000 0.00000 -0.00001 -0.00001 2.56896 R12 2.49730 0.00000 0.00000 0.00000 0.00000 2.49730 R13 2.46222 0.00000 0.00000 0.00001 0.00001 2.46223 R14 2.60716 0.00000 0.00000 0.00000 0.00000 2.60716 R15 2.19181 0.00000 0.00000 0.00000 0.00000 2.19181 R16 2.04249 0.00000 0.00000 0.00000 0.00000 2.04249 R17 2.04181 0.00000 0.00000 0.00000 0.00000 2.04181 R18 2.93579 0.00000 0.00000 0.00000 0.00000 2.93579 R19 2.06050 0.00000 0.00000 0.00000 0.00000 2.06050 R20 2.06040 0.00000 0.00000 0.00000 0.00000 2.06040 R21 2.95522 0.00000 0.00000 0.00000 0.00000 2.95522 R22 2.88413 0.00000 0.00000 0.00001 0.00001 2.88414 R23 2.90171 0.00000 0.00000 0.00000 0.00000 2.90171 R24 2.84683 0.00000 0.00000 0.00001 0.00001 2.84684 R25 2.06379 0.00000 0.00000 0.00000 0.00000 2.06380 R26 2.06364 0.00000 0.00000 0.00000 0.00000 2.06364 R27 2.06424 0.00000 0.00000 0.00000 0.00000 2.06424 R28 2.06410 0.00000 0.00000 0.00000 0.00000 2.06410 R29 2.58135 0.00000 0.00000 0.00000 0.00000 2.58135 R30 2.04049 0.00000 0.00000 0.00000 0.00000 2.04048 R31 2.78673 0.00000 0.00000 0.00000 0.00000 2.78674 R32 2.71258 0.00000 0.00000 0.00000 0.00000 2.71259 R33 2.64609 0.00000 0.00000 0.00000 0.00000 2.64608 R34 2.64535 0.00000 0.00000 0.00000 0.00000 2.64535 R35 2.61841 0.00000 0.00000 0.00000 0.00000 2.61841 R36 2.04922 0.00000 0.00000 0.00000 0.00000 2.04921 R37 2.64503 0.00000 0.00000 -0.00001 -0.00001 2.64502 R38 2.04820 0.00000 0.00000 0.00000 0.00000 2.04820 R39 2.64400 0.00000 0.00000 0.00000 0.00000 2.64399 R40 2.61939 0.00000 0.00000 0.00000 0.00000 2.61939 R41 2.04843 0.00000 0.00000 0.00000 0.00000 2.04843 R42 2.04765 0.00000 0.00000 0.00000 0.00000 2.04765 R43 2.63380 0.00000 0.00000 0.00000 0.00000 2.63380 R44 2.63594 0.00000 0.00000 0.00000 0.00000 2.63595 R45 2.61785 0.00000 0.00000 0.00000 0.00000 2.61785 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61717 0.00000 0.00000 0.00000 0.00000 2.61717 R48 2.62747 0.00000 0.00000 0.00000 0.00000 2.62747 R49 2.04688 0.00000 0.00000 0.00000 0.00000 2.04688 R50 2.61597 0.00000 0.00000 0.00000 0.00000 2.61597 R51 2.04730 0.00000 0.00000 0.00000 0.00000 2.04730 A1 1.56333 0.00000 0.00000 0.00001 0.00000 1.56333 A2 1.86063 0.00000 0.00000 -0.00001 -0.00001 1.86063 A3 1.91280 0.00000 0.00000 -0.00001 -0.00001 1.91279 A4 2.11298 0.00000 0.00000 0.00000 0.00000 2.11298 A5 2.25553 0.00000 0.00000 0.00001 0.00000 2.25554 A6 1.78837 0.00000 0.00000 0.00001 0.00001 1.78839 A7 1.78572 0.00000 0.00000 0.00000 0.00000 1.78572 A8 1.95767 0.00000 0.00000 0.00001 0.00001 1.95767 A9 2.00894 0.00000 0.00000 -0.00001 -0.00001 2.00893 A10 2.12277 0.00000 0.00000 0.00000 0.00000 2.12277 A11 2.15146 0.00000 0.00000 0.00000 0.00000 2.15147 A12 1.92894 0.00000 0.00000 0.00000 0.00000 1.92894 A13 2.14437 0.00000 0.00000 0.00001 0.00000 2.14437 A14 2.20985 0.00000 0.00000 -0.00001 -0.00001 2.20985 A15 1.95449 0.00000 0.00000 0.00000 0.00000 1.95449 A16 1.90065 0.00000 0.00000 0.00001 0.00001 1.90065 A17 1.86028 0.00000 0.00000 0.00000 0.00000 1.86028 A18 1.93134 0.00000 -0.00001 0.00001 0.00000 1.93134 A19 1.91787 0.00000 0.00000 -0.00001 0.00000 1.91787 A20 1.89709 0.00000 0.00000 0.00000 0.00000 1.89709 A21 1.91354 0.00000 0.00000 -0.00001 -0.00001 1.91353 A22 1.92945 0.00000 0.00000 0.00000 0.00000 1.92945 A23 1.86964 0.00000 0.00000 0.00000 0.00000 1.86964 A24 1.91501 0.00000 0.00000 0.00001 0.00001 1.91502 A25 1.90809 0.00000 0.00000 0.00000 -0.00001 1.90809 A26 1.92754 0.00000 0.00000 0.00000 0.00000 1.92754 A27 1.94412 0.00000 0.00000 0.00001 0.00001 1.94413 A28 1.92663 0.00000 0.00000 0.00001 0.00001 1.92664 A29 1.88489 0.00000 0.00000 -0.00002 -0.00002 1.88488 A30 1.91484 0.00000 0.00000 0.00000 0.00000 1.91483 A31 1.90222 0.00000 0.00000 0.00000 0.00000 1.90223 A32 1.88994 0.00000 0.00000 0.00000 0.00000 1.88994 A33 1.92285 0.00000 0.00000 0.00000 0.00000 1.92285 A34 1.92531 0.00000 0.00000 0.00000 0.00000 1.92531 A35 1.92877 0.00000 0.00000 -0.00001 -0.00001 1.92876 A36 1.89867 0.00000 0.00000 0.00000 0.00000 1.89867 A37 1.89667 0.00000 0.00000 0.00000 0.00000 1.89667 A38 1.89083 0.00000 0.00000 0.00000 0.00001 1.89083 A39 1.98477 0.00000 0.00000 -0.00001 -0.00001 1.98477 A40 2.14638 0.00000 0.00000 0.00002 0.00002 2.14640 A41 2.15193 0.00000 0.00000 -0.00001 -0.00001 2.15193 A42 1.92595 0.00000 0.00000 0.00000 0.00000 1.92595 A43 2.10973 0.00000 0.00000 0.00000 0.00000 2.10973 A44 2.24729 0.00000 0.00000 0.00000 0.00000 2.24729 A45 1.99295 0.00000 0.00000 0.00000 0.00000 1.99294 A46 2.08175 0.00000 0.00000 0.00000 0.00000 2.08175 A47 2.20844 0.00000 0.00000 0.00001 0.00001 2.20845 A48 2.11336 0.00000 0.00000 0.00000 0.00000 2.11336 A49 2.09043 0.00000 0.00000 0.00000 0.00000 2.09043 A50 2.07939 0.00000 0.00000 -0.00001 0.00000 2.07939 A51 2.10631 0.00000 0.00000 0.00000 0.00000 2.10631 A52 2.10029 0.00000 0.00000 -0.00001 -0.00001 2.10028 A53 2.07645 0.00000 0.00000 0.00000 0.00000 2.07645 A54 2.08794 0.00000 0.00000 0.00000 0.00000 2.08794 A55 2.09922 0.00000 0.00000 0.00000 0.00000 2.09922 A56 2.09599 0.00000 0.00000 -0.00001 -0.00001 2.09598 A57 2.09185 0.00000 0.00000 0.00000 0.00000 2.09185 A58 2.09286 0.00000 0.00000 0.00001 0.00001 2.09287 A59 2.09847 0.00000 0.00000 -0.00001 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0.00000 -0.00001 -0.00001 3.13920 D87 -3.11603 0.00000 0.00000 -0.00001 0.00000 -3.11603 D88 0.01590 0.00000 0.00000 0.00000 0.00000 0.01590 D89 3.13798 0.00000 0.00000 0.00001 0.00001 3.13798 D90 0.00040 0.00000 0.00000 0.00000 0.00000 0.00040 D91 0.00603 0.00000 0.00000 0.00000 0.00000 0.00603 D92 -3.13155 0.00000 0.00000 -0.00001 0.00000 -3.13155 D93 -3.14159 0.00000 0.00000 0.00000 0.00001 -3.14158 D94 0.00317 0.00000 0.00000 0.00000 0.00000 0.00317 D95 -0.00402 0.00000 0.00000 0.00001 0.00002 -0.00400 D96 3.14074 0.00000 0.00000 0.00001 0.00001 3.14075 D97 -0.00001 0.00000 0.00000 -0.00001 -0.00002 -0.00003 D98 -3.13507 0.00000 0.00000 0.00000 0.00000 -3.13507 D99 3.13841 0.00000 0.00000 -0.00001 -0.00001 3.13840 D100 0.00335 0.00000 0.00000 0.00001 0.00001 0.00335 D101 -3.10966 0.00000 0.00000 0.00001 0.00001 -3.10965 D102 0.02719 0.00000 0.00000 0.00001 0.00001 0.02721 D103 0.00176 0.00000 0.00000 -0.00001 -0.00001 0.00175 D104 3.13861 0.00000 0.00000 -0.00001 -0.00001 3.13860 D105 -0.02214 0.00000 0.00000 -0.00001 -0.00001 -0.02215 D106 3.10872 0.00000 0.00000 -0.00001 -0.00002 3.10871 D107 -3.13280 0.00000 0.00000 0.00001 0.00001 -3.13279 D108 -0.00193 0.00000 0.00000 0.00000 0.00000 -0.00193 D109 3.13917 0.00000 0.00000 0.00002 0.00002 3.13919 D110 -0.00043 0.00000 0.00000 0.00001 0.00001 -0.00042 D111 0.00235 0.00000 0.00000 0.00002 0.00001 0.00237 D112 -3.13725 0.00000 0.00000 0.00001 0.00001 -3.13724 D113 -3.14042 0.00000 0.00000 -0.00001 -0.00001 -3.14043 D114 0.00062 0.00000 0.00000 -0.00001 0.00000 0.00062 D115 -0.00083 0.00000 0.00000 0.00000 0.00000 -0.00084 D116 3.14022 0.00000 0.00000 0.00000 0.00000 3.14022 D117 0.00069 0.00000 0.00000 0.00000 0.00000 0.00069 D118 3.14116 0.00000 0.00000 0.00000 0.00000 3.14116 D119 -3.14035 0.00000 0.00000 -0.00001 -0.00001 -3.14036 D120 0.00012 0.00000 0.00000 0.00000 0.00000 0.00011 D121 3.13176 0.00000 0.00000 0.00000 0.00000 3.13176 D122 0.00071 0.00000 0.00000 0.00000 0.00000 0.00072 D123 -0.00873 0.00000 0.00000 -0.00001 -0.00001 -0.00874 D124 -3.13978 0.00000 0.00000 0.00000 0.00000 -3.13978 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000274 0.000006 NO RMS Displacement 0.000064 0.000004 NO Predicted change in Energy=-6.832351D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992919 7.927654 6.677221 2 9 0 -2.007021 10.812399 2.835681 3 9 0 2.411972 9.469455 -0.000161 4 8 0 1.072982 8.393431 4.471177 5 7 0 1.117264 11.169640 5.084462 6 7 0 2.151748 10.906470 5.914791 7 7 0 2.699725 12.550758 4.462447 8 7 0 -0.511407 7.358155 6.486208 9 7 0 3.789862 4.282043 11.978624 10 6 0 3.071537 11.759210 5.503252 11 6 0 1.464131 12.145256 4.227330 12 6 0 -0.104892 10.396116 5.145304 13 6 0 -0.064496 9.169007 4.193409 14 6 0 -1.365201 8.319418 4.372134 15 6 0 -1.373764 7.104216 3.433507 16 6 0 -1.499406 7.859275 5.800332 17 6 0 -2.209281 7.235638 8.040521 18 6 0 -0.890968 7.007068 7.765312 19 6 0 2.997901 4.744363 11.268464 20 6 0 0.109677 6.428970 8.681385 21 6 0 -0.108392 6.398471 10.064210 22 6 0 0.832851 5.843676 10.916361 23 6 0 2.017545 5.316248 10.389636 24 6 0 2.251294 5.348962 9.010547 25 6 0 1.300599 5.902599 8.167339 26 6 0 0.062431 9.652395 2.751335 27 6 0 1.187943 9.325465 1.997098 28 6 0 1.313216 9.799709 0.701538 29 6 0 0.352911 10.600332 0.105805 30 6 0 -0.775616 10.932653 0.846879 31 6 0 -0.899284 10.457793 2.141301 32 1 0 4.042599 11.816509 5.974380 33 1 0 0.794702 12.524672 3.468818 34 1 0 0.904672 7.946511 5.320372 35 1 0 -2.219795 8.957017 4.135812 36 1 0 -2.757807 7.022014 8.945730 37 1 0 -1.011577 6.825582 10.485816 38 1 0 0.658276 5.825543 11.985916 39 1 0 3.170013 4.940466 8.605455 40 1 0 1.475405 5.924236 7.098182 41 1 0 1.961244 8.705423 2.430092 42 1 0 0.485413 10.953880 -0.909422 43 1 0 -1.558936 11.555951 0.432589 44 1 0 -0.946204 11.045165 4.900695 45 1 0 -0.210312 10.061397 6.177602 46 1 0 -0.494610 6.482277 3.614661 47 1 0 -2.270395 6.502882 3.599875 48 1 0 -1.364992 7.426639 2.389940 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.904200 0.000000 3 F 8.727968 5.419686 0.000000 4 O 4.649207 4.244134 4.789947 0.000000 5 N 5.471834 3.865979 5.515460 2.843487 0.000000 6 N 5.993517 5.175435 6.092568 3.092429 1.352354 7 N 7.660582 5.274629 5.430663 4.464273 2.190564 8 N 2.553178 5.243568 7.421369 2.764495 4.375486 9 N 9.348875 12.642896 13.126276 8.980351 10.105011 10 C 7.268882 5.814132 5.997129 4.048193 2.083784 11 C 6.607225 3.970149 5.092150 3.780033 1.344179 12 C 4.096435 3.020885 5.802509 2.419210 1.447655 13 C 4.035584 2.884019 4.879466 1.404467 2.488587 14 C 2.848925 2.997929 5.891229 2.441316 3.846272 15 C 3.717714 3.809073 5.631716 2.953879 5.045647 16 C 1.733260 4.215183 7.178947 2.944343 4.279948 17 C 1.718011 6.318583 9.539313 4.985374 5.939744 18 C 2.539610 6.326720 8.790640 4.078042 5.342936 19 C 8.191628 11.531788 12.233222 7.951360 9.113883 20 C 3.986079 7.607044 9.482318 4.744777 6.035482 21 C 4.704316 8.679814 10.820108 6.054546 7.004582 22 C 6.078633 9.902043 11.610786 6.935366 7.903026 23 C 6.760637 10.171875 11.196097 6.737166 7.950948 24 C 6.292522 9.279620 9.909447 5.591340 7.111994 25 C 4.975499 7.966999 8.981407 4.462921 6.105691 26 C 5.265214 2.373890 3.622781 2.358826 2.976271 27 C 6.429388 3.622429 2.346918 2.646313 3.596915 28 C 7.599749 4.074811 1.344884 4.030572 4.596209 29 C 7.843552 3.614758 2.351562 4.944228 5.069061 30 C 6.923824 2.342254 3.608205 4.795884 4.647179 31 C 5.599954 1.354619 4.065352 3.685071 3.638048 32 H 8.069430 6.888946 6.622896 4.774485 3.125376 33 H 6.765538 3.344008 4.897319 4.260201 2.133182 34 H 4.127059 4.781732 5.735798 0.974267 3.238736 35 H 2.848872 2.275534 6.230740 3.357451 4.114803 36 H 2.453893 7.229343 10.618171 6.047921 6.865011 37 H 4.432344 8.683904 11.343125 6.555869 7.251030 38 H 6.777340 10.756363 12.649885 7.952190 8.740716 39 H 7.114992 9.724792 9.754127 5.780377 7.444043 40 H 4.914958 7.361409 7.989507 3.627675 5.630062 41 H 6.571663 4.511206 2.587089 2.247750 3.718918 42 H 8.877725 4.500894 2.596517 5.987653 6.030957 43 H 7.363171 2.555093 4.506534 5.765303 5.380633 44 H 4.130855 2.333194 6.146430 3.360549 2.075371 45 H 3.541946 3.867894 6.737323 2.709398 2.045878 46 H 4.208317 4.652328 5.517100 2.616004 5.170090 47 H 3.467286 4.384666 6.609491 3.938465 5.954734 48 H 4.613236 3.474804 4.914380 3.348127 5.237567 6 7 8 9 10 6 N 0.000000 7 N 2.261253 0.000000 8 N 4.473192 6.431959 0.000000 9 N 9.128884 11.227331 7.624304 0.000000 10 C 1.320053 1.359436 5.759598 9.917382 0.000000 11 C 2.203391 1.321516 5.649921 11.283692 2.088244 12 C 2.438236 3.602034 3.345517 9.962191 3.475032 13 C 3.300556 4.376018 2.955645 9.967350 4.273118 14 C 4.630503 5.868221 2.474328 10.036621 5.726800 15 C 5.748316 6.878724 3.182315 10.375294 6.761176 16 C 4.757039 6.436820 1.302954 8.885057 6.015918 17 C 6.083774 8.071645 2.305142 7.760289 7.401856 18 C 5.280898 7.384748 1.379651 6.862064 6.587960 19 C 8.206665 10.361013 6.482062 1.159858 9.080263 20 C 5.645538 7.872997 2.463317 5.387471 6.876380 21 C 6.530541 8.781566 3.726327 4.831215 7.723458 22 C 7.237891 9.493323 4.871030 3.508706 8.325083 23 C 7.161901 9.377370 5.079541 2.595298 8.154717 24 C 6.362350 8.529488 4.247547 3.509272 7.352903 25 C 5.553121 7.738333 2.868486 4.832031 6.673340 26 C 3.993170 4.275948 4.420645 11.308284 4.589818 27 C 4.333222 4.331967 5.187505 11.482028 4.665206 28 C 5.395004 4.861596 6.538566 12.796527 5.476111 29 C 6.088831 5.319025 7.208904 13.881544 6.153565 30 C 5.852681 5.269591 6.681981 13.747362 6.096358 31 C 4.873329 4.766664 5.351301 12.526009 5.363190 32 H 2.099295 2.151366 6.393579 9.637583 1.080837 33 H 3.231553 2.148742 6.124006 12.220013 3.147829 34 H 3.266479 5.015709 1.926296 8.129266 4.389239 35 H 5.106420 6.101093 3.316521 10.930739 6.141691 36 H 6.955525 8.969476 3.347918 7.718670 8.262744 37 H 6.895980 9.101230 4.065793 5.634881 8.114090 38 H 8.056354 10.295563 5.827851 3.491314 9.113571 39 H 6.623423 8.677686 4.887667 3.492277 7.491904 40 H 5.165318 7.235804 2.525482 5.645549 6.256066 41 H 4.126018 4.411624 4.937733 10.681039 4.472435 42 H 7.024870 6.025792 8.283612 14.884036 6.961248 43 H 6.651732 5.946897 7.440773 14.657091 6.869804 44 H 3.262658 3.968838 4.036946 10.875073 4.124945 45 H 2.522409 4.196068 2.737409 9.113406 3.756041 46 H 5.645113 6.910064 3.002204 9.651612 6.643057 47 H 6.656257 7.875463 3.486610 10.576496 7.732273 48 H 6.074641 6.861035 4.184819 11.331543 6.938780 11 12 13 14 15 11 C 0.000000 12 C 2.522697 0.000000 13 C 3.346028 1.553555 0.000000 14 C 4.760580 2.549284 1.563834 0.000000 15 C 5.839168 3.921338 2.560273 1.535516 0.000000 16 C 5.443025 2.968045 2.521223 1.506484 2.487522 17 C 7.220715 4.774867 4.810228 3.917157 4.684010 18 C 6.668192 4.355227 4.256234 3.668899 4.359710 19 C 10.329726 8.891722 8.888878 8.909379 9.277226 20 C 7.372183 5.318661 5.261185 4.931399 5.495160 21 C 8.340715 6.338518 6.491849 6.137535 6.787155 22 C 9.211491 7.410072 7.553882 7.334005 7.902608 23 C 9.214968 7.603473 7.587613 7.528103 7.942641 24 C 8.347958 6.779784 6.569660 6.589197 6.879341 25 C 7.383846 5.594622 5.322126 5.229827 5.568238 26 C 3.218335 2.512411 1.526222 2.538100 3.003536 27 C 3.605750 3.567761 2.533153 3.629252 3.682331 28 C 4.237402 4.702530 3.806448 4.778960 4.684997 29 C 4.539666 5.064370 4.351026 5.133814 5.126191 30 C 4.232531 4.383401 3.849078 4.427644 4.658901 31 C 3.575580 3.107877 2.563004 3.125115 3.625108 32 H 3.131894 4.461677 5.200899 6.636350 7.615690 33 H 1.080477 2.854930 3.538890 4.813037 5.838222 34 H 4.374608 2.655265 1.924533 2.488079 3.075872 35 H 4.872838 2.750072 2.166465 1.092114 2.154501 36 H 8.144671 5.732867 5.869247 4.953826 5.683919 37 H 8.578853 6.487824 6.781076 6.303468 7.067099 38 H 10.039115 8.262357 8.510248 8.263386 8.883012 39 H 8.601570 7.243049 6.914388 7.064453 7.216424 40 H 6.851497 5.129209 4.619258 4.608392 4.789568 41 H 3.912753 3.807852 2.725403 3.871145 3.833142 42 H 5.363160 6.108950 5.433881 6.185467 6.094053 43 H 4.887358 5.066473 4.698364 5.102225 5.371940 44 H 2.733740 1.090369 2.190349 2.807959 4.226882 45 H 3.309046 1.090316 2.180514 2.761878 4.198642 46 H 6.023401 4.220532 2.781810 2.169512 1.092033 47 H 6.795348 4.715403 3.510911 2.171534 1.092350 48 H 5.800456 4.242367 2.824826 2.173971 1.092275 16 17 18 19 20 16 C 0.000000 17 C 2.431315 0.000000 18 C 2.226567 1.365991 0.000000 19 C 7.734915 6.613683 5.702211 0.000000 20 C 3.596580 2.537515 1.474679 4.227614 0.000000 21 C 4.716940 3.034781 2.503546 3.719591 1.400246 22 C 5.972923 4.411641 3.775465 2.453550 2.420881 23 C 6.316458 5.202736 4.266778 1.435440 2.792174 24 C 5.538493 4.939355 3.764802 2.453804 2.421010 25 C 4.155879 3.756639 2.486854 3.720124 1.399859 26 C 3.866652 6.243147 5.748626 10.259009 6.749681 27 C 4.882228 7.240958 6.555085 10.498604 7.364241 28 C 6.137902 8.534819 7.909121 11.834468 8.745762 29 C 6.585751 8.991425 8.551423 12.879958 9.539392 30 C 5.874200 8.214123 7.955391 12.694243 9.080000 31 C 4.527798 6.848297 6.598263 11.451482 7.747394 32 H 6.812035 8.021180 7.118866 8.895728 7.198704 33 H 5.697791 7.609091 7.193421 11.234846 8.049702 34 H 2.453073 4.195386 3.175628 7.072140 3.772447 35 H 2.120053 4.267319 4.329129 9.790073 5.699096 36 H 3.489714 1.079777 2.208777 6.611427 2.940076 37 H 4.822889 2.753563 2.729217 4.584749 2.161130 38 H 6.859527 5.077144 4.648619 2.675356 3.403676 39 H 6.179938 5.875693 4.633385 2.675761 3.403978 40 H 3.778663 4.023020 2.686505 4.593620 2.150930 41 H 4.904140 7.143561 6.283638 9.740713 6.905737 42 H 7.650941 10.059234 9.629266 13.898619 10.611294 43 H 6.517793 8.773180 8.654903 13.585974 9.854585 44 H 3.356378 5.095721 4.951294 9.787980 6.059518 45 H 2.579425 3.930809 3.508994 8.029966 4.423330 46 H 2.771805 4.805819 4.202430 8.590616 5.102911 47 H 2.697450 4.501111 4.416774 9.468611 5.611769 48 H 3.440352 5.716501 5.412520 10.249763 6.538522 21 22 23 24 25 21 C 0.000000 22 C 1.385603 0.000000 23 C 2.407638 1.399686 0.000000 24 C 2.789229 2.426695 1.399141 0.000000 25 C 2.414387 2.789154 2.407576 1.386122 0.000000 26 C 8.005957 9.042540 8.998238 7.904960 6.702771 27 C 8.679060 9.581347 9.337921 8.132144 7.056953 28 C 10.062257 10.964651 10.698446 9.472527 8.421747 29 C 10.818423 11.820501 11.681170 10.510717 9.378441 30 C 10.293842 11.396461 11.419718 10.343368 9.121472 31 C 8.937342 10.064395 10.147827 9.122106 7.867809 32 H 7.956920 8.390495 8.114723 7.365884 6.877643 33 H 9.046829 10.005151 10.067494 9.182768 8.135348 34 H 5.091829 5.978475 5.818437 4.709357 3.526976 35 H 6.793385 8.061475 8.385736 7.534702 6.162456 36 H 2.942653 4.262006 5.272428 5.281515 4.281313 37 H 1.084398 2.133406 3.385694 3.873391 3.401969 38 H 2.146854 1.083861 2.157569 3.408469 3.872989 39 H 3.873201 3.408578 2.157011 1.083980 2.147639 40 H 3.395678 3.872706 3.390757 2.142447 1.083569 41 H 8.239246 9.026607 8.651244 7.392722 6.419368 42 H 11.896426 12.887360 12.720025 11.529927 10.419576 43 H 11.021425 12.176215 12.282829 11.252818 9.998185 44 H 6.996826 8.149157 8.469520 7.717616 6.493464 45 H 5.341641 6.429090 6.724657 6.024294 4.851547 46 H 6.461646 7.448811 7.319210 6.159544 4.928051 47 H 6.817095 7.974688 8.117597 7.145108 5.828728 48 H 7.844144 8.946292 8.938146 7.824749 6.542662 26 27 28 29 30 26 C 0.000000 27 C 1.393748 0.000000 28 C 2.405792 1.385307 0.000000 29 C 2.825207 2.428900 1.384948 0.000000 30 C 2.443018 2.785968 2.380737 1.390396 0.000000 31 C 1.394884 2.378965 2.720505 2.394067 1.384310 32 H 5.559960 5.493008 6.270556 7.037973 7.091380 33 H 3.049751 3.543378 3.918179 3.899760 3.446011 34 H 3.196774 3.609142 4.993484 5.876982 5.634941 35 H 2.758420 4.040115 4.998654 5.055715 4.099496 36 H 7.296792 8.316148 9.604974 10.031212 9.209428 37 H 8.304611 9.118424 10.487240 11.129026 10.480116 38 H 10.013857 10.597476 11.981659 12.807377 12.337616 39 H 8.132040 8.174791 9.462127 10.593121 10.567394 40 H 5.898369 6.137757 7.480820 8.486414 8.320465 41 H 2.146030 1.081634 2.145997 3.402900 3.867495 42 H 3.908186 3.404870 2.147687 1.083161 2.162230 43 H 3.410123 3.868862 3.377274 2.162210 1.083386 44 H 2.752617 3.992847 4.928394 4.987640 4.058964 45 H 3.461355 4.469153 5.690070 6.121633 5.430954 46 H 3.332458 3.678480 4.770732 5.476198 5.248374 47 H 4.010178 4.742992 5.666718 5.989938 5.425516 48 H 2.668733 3.205830 3.956636 4.270924 3.875634 31 32 33 34 35 31 C 0.000000 32 H 6.400063 0.000000 33 H 2.983937 4.162712 0.000000 34 H 4.434781 5.025057 4.939626 0.000000 35 H 2.823854 7.125630 4.718075 3.490931 0.000000 36 H 7.845950 8.835250 8.537923 5.235616 5.212390 37 H 9.101456 8.414696 9.218489 5.622305 6.806274 38 H 10.990914 9.136952 10.836877 6.999193 8.928245 39 H 9.422599 7.413766 9.462945 4.995983 8.072201 40 H 7.124813 6.524746 7.563161 2.752443 5.623869 41 H 3.367019 5.154889 4.126311 3.169544 4.522595 42 H 3.386798 7.796437 4.661763 6.930395 6.063002 43 H 2.135600 7.883941 3.961909 6.556512 4.572204 44 H 2.821606 5.161001 2.696288 3.633666 2.562702 45 H 4.113823 4.605320 3.796747 2.539838 3.070274 46 H 4.259023 7.389762 6.180141 2.647909 3.061405 47 H 4.432686 8.586431 6.758250 3.889116 2.512482 48 H 3.076784 7.833340 5.640763 3.742870 2.474028 36 37 38 39 40 36 H 0.000000 37 H 2.336615 0.000000 38 H 4.726934 2.457395 0.000000 39 H 6.291875 4.957330 4.303452 0.000000 40 H 4.747487 4.298089 4.956549 2.472119 0.000000 41 H 8.219297 8.790117 10.065049 7.332880 5.455466 42 H 11.095137 12.212096 13.878742 11.571565 9.507846 43 H 9.719436 11.124000 13.085602 11.529239 9.238700 44 H 5.985813 7.000195 8.945343 8.242320 6.075940 45 H 4.836333 5.447314 7.241092 6.598863 4.561273 46 H 5.816672 6.899123 8.475752 6.380806 4.040705 47 H 5.393072 7.007492 8.908512 7.556125 5.157907 48 H 6.714316 8.125847 9.936795 8.085788 5.700230 41 42 43 44 45 41 H 0.000000 42 H 4.287889 0.000000 43 H 4.950474 2.518501 0.000000 44 H 4.475659 5.984591 4.538757 0.000000 45 H 4.538519 7.176801 6.087500 1.771956 0.000000 46 H 3.518068 6.436071 6.082807 4.762118 4.411303 47 H 4.911857 6.909386 6.005945 4.906928 4.853003 48 H 3.563810 5.172158 4.573845 4.424139 4.756219 46 47 48 46 H 0.000000 47 H 1.775965 0.000000 48 H 1.774634 1.771165 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2319117 0.0729736 0.0655470 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.4760577515 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4336016446 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-13308.chk" B after Tr= 0.000035 -0.000001 0.000007 Rot= 1.000000 0.000000 0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 6.00D-15 for 909. Iteration 1 A*A^-1 deviation from orthogonality is 2.52D-15 for 1352 736. Iteration 1 A^-1*A deviation from unit magnitude is 5.77D-15 for 909. Iteration 1 A^-1*A deviation from orthogonality is 2.92D-15 for 2369 82. Error on total polarization charges = 0.01037 SCF Done: E(RwB97XD) = -1794.99735037 A.U. after 4 cycles NFock= 4 Conv=0.96D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000002101 0.000003181 0.000000446 2 9 0.000000451 0.000000792 0.000001320 3 9 -0.000001039 -0.000000232 -0.000000532 4 8 -0.000000256 -0.000002975 -0.000000154 5 7 0.000004928 0.000005274 -0.000001320 6 7 0.000003570 -0.000006576 0.000002131 7 7 -0.000000505 -0.000001321 -0.000003914 8 7 -0.000000379 -0.000000250 -0.000001160 9 7 0.000001033 -0.000003923 -0.000000332 10 6 -0.000000986 -0.000000678 0.000002406 11 6 0.000003761 -0.000000550 -0.000001708 12 6 -0.000002285 -0.000001091 0.000002374 13 6 0.000000075 0.000003104 -0.000001493 14 6 -0.000004171 0.000002318 0.000002369 15 6 -0.000001303 0.000002296 0.000001231 16 6 0.000004381 0.000000571 0.000003210 17 6 -0.000000998 -0.000000667 -0.000000955 18 6 0.000002859 0.000003889 -0.000002201 19 6 -0.000001903 -0.000000943 -0.000005344 20 6 -0.000001252 -0.000000477 -0.000000427 21 6 0.000000884 0.000000024 0.000002863 22 6 -0.000002354 -0.000000402 0.000000208 23 6 -0.000000844 -0.000002044 -0.000001053 24 6 0.000001278 -0.000001682 -0.000002838 25 6 0.000000677 -0.000003072 -0.000001807 26 6 -0.000000483 0.000001017 0.000002020 27 6 -0.000001772 -0.000000456 0.000000274 28 6 -0.000001670 0.000000066 -0.000000460 29 6 -0.000002040 0.000000753 0.000000314 30 6 0.000000412 0.000000834 0.000000200 31 6 0.000001263 0.000000552 0.000001125 32 1 0.000002522 -0.000002656 -0.000001292 33 1 0.000001409 0.000000019 0.000001345 34 1 0.000000532 -0.000001006 0.000000452 35 1 -0.000000789 0.000000793 0.000001153 36 1 0.000000295 0.000001607 0.000002477 37 1 0.000001101 0.000000137 0.000001070 38 1 -0.000000294 -0.000000687 0.000000195 39 1 -0.000000314 -0.000002246 -0.000002892 40 1 -0.000000068 -0.000000688 -0.000000473 41 1 -0.000000424 -0.000001126 -0.000000768 42 1 -0.000001379 0.000001166 0.000000439 43 1 0.000000365 0.000001935 0.000001058 44 1 0.000002060 0.000000415 0.000001063 45 1 0.000001290 0.000000840 -0.000000224 46 1 -0.000002319 0.000000808 -0.000000055 47 1 -0.000001049 0.000002467 0.000000755 48 1 -0.000002167 0.000000889 -0.000001094 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006576 RMS 0.000001888 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000003905 RMS 0.000001078 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= 6.86D-10 DEPred=-6.83D-11 R=-1.00D+01 Trust test=-1.00D+01 RLast= 2.46D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 0 0 0 0 -1 -1 0 -1 0 -1 0 0 -1 0 ITU= -1 0 -1 -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 ITU= -1 -1 0 -1 0 -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 ITU= -1 -1 0 -1 -1 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 0 0 -1 0 ITU= -1 -1 0 0 -1 -1 -1 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 Eigenvalues --- 0.00000 0.00224 0.00390 0.00420 0.00537 Eigenvalues --- 0.00857 0.00892 0.01035 0.01530 0.01591 Eigenvalues --- 0.01695 0.01816 0.01926 0.01968 0.01999 Eigenvalues --- 0.02096 0.02124 0.02144 0.02157 0.02205 Eigenvalues --- 0.02230 0.02258 0.02289 0.02317 0.02398 Eigenvalues --- 0.02552 0.02622 0.02726 0.02793 0.02925 Eigenvalues --- 0.03022 0.03633 0.04027 0.04398 0.04576 Eigenvalues --- 0.04822 0.05101 0.05202 0.05386 0.05517 Eigenvalues --- 0.05574 0.05769 0.06431 0.07171 0.07745 Eigenvalues --- 0.08231 0.08540 0.09038 0.09387 0.11493 Eigenvalues --- 0.12391 0.13403 0.13996 0.14161 0.14651 Eigenvalues --- 0.14777 0.14965 0.15290 0.15429 0.15718 Eigenvalues --- 0.15831 0.15911 0.16090 0.16126 0.16332 Eigenvalues --- 0.17545 0.18832 0.19432 0.20476 0.20915 Eigenvalues --- 0.21354 0.21784 0.21966 0.22343 0.22575 Eigenvalues --- 0.22986 0.23156 0.23834 0.24440 0.24541 Eigenvalues --- 0.24786 0.24889 0.26069 0.26848 0.27909 Eigenvalues --- 0.28607 0.29429 0.30525 0.30816 0.31246 Eigenvalues --- 0.32131 0.32423 0.33276 0.34120 0.34370 Eigenvalues --- 0.34538 0.34646 0.34789 0.35107 0.35415 Eigenvalues --- 0.35419 0.35536 0.35587 0.35626 0.35735 Eigenvalues --- 0.36068 0.36222 0.36439 0.37063 0.37446 Eigenvalues --- 0.37798 0.38403 0.39981 0.40299 0.41179 Eigenvalues --- 0.41949 0.42870 0.43306 0.44825 0.45224 Eigenvalues --- 0.45545 0.45953 0.46877 0.47144 0.47791 Eigenvalues --- 0.48447 0.49112 0.49330 0.49889 0.51136 Eigenvalues --- 0.52033 0.53748 0.54149 0.55770 0.58833 Eigenvalues --- 0.59420 0.64537 1.26484 Eigenvalue 1 is 1.84D-07 Eigenvector: D65 D63 D67 D66 D64 1 -0.32758 -0.31969 -0.31335 -0.21188 -0.20399 D68 D15 D14 D16 D50 1 -0.19765 0.17578 0.15440 0.14231 -0.13678 En-DIIS/RFO-DIIS IScMMF= 0 using points: 151 150 149 148 147 RFO step: Lambda=-5.24022839D-10. DidBck=T Rises=F RFO-DIIS coefs: 0.02479 0.11006 0.18098 0.42407 0.26010 Iteration 1 RMS(Cart)= 0.00005620 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27539 0.00000 0.00000 0.00000 0.00000 3.27539 R2 3.24657 0.00000 0.00000 0.00000 0.00000 3.24657 R3 2.55986 0.00000 0.00000 0.00000 0.00000 2.55986 R4 2.54146 0.00000 0.00000 0.00000 0.00000 2.54146 R5 2.65406 0.00000 0.00001 0.00000 0.00001 2.65406 R6 1.84110 0.00000 0.00000 0.00000 0.00000 1.84110 R7 2.55558 0.00000 0.00001 0.00000 0.00001 2.55558 R8 2.54013 0.00000 0.00000 0.00000 0.00000 2.54013 R9 2.73567 0.00000 0.00001 0.00000 0.00001 2.73568 R10 2.49454 0.00000 0.00000 0.00000 0.00000 2.49454 R11 2.56896 0.00000 0.00001 0.00000 0.00001 2.56897 R12 2.49730 0.00000 -0.00001 0.00000 0.00000 2.49730 R13 2.46223 0.00000 -0.00001 0.00000 -0.00001 2.46222 R14 2.60716 0.00000 0.00000 0.00000 -0.00001 2.60716 R15 2.19181 0.00000 0.00000 0.00000 0.00000 2.19182 R16 2.04249 0.00000 0.00000 0.00000 0.00000 2.04249 R17 2.04181 0.00000 0.00000 0.00000 0.00000 2.04181 R18 2.93579 0.00000 0.00000 0.00000 0.00000 2.93579 R19 2.06050 0.00000 0.00000 0.00000 0.00000 2.06050 R20 2.06040 0.00000 0.00000 0.00000 0.00000 2.06040 R21 2.95522 0.00000 0.00000 0.00000 0.00000 2.95522 R22 2.88414 0.00000 -0.00001 0.00000 -0.00001 2.88413 R23 2.90171 0.00000 0.00000 0.00000 0.00000 2.90171 R24 2.84684 0.00000 -0.00001 0.00000 -0.00001 2.84683 R25 2.06380 0.00000 0.00000 0.00000 0.00000 2.06379 R26 2.06364 0.00000 0.00000 0.00000 0.00000 2.06364 R27 2.06424 0.00000 0.00000 0.00000 0.00000 2.06424 R28 2.06410 0.00000 0.00000 0.00000 0.00000 2.06410 R29 2.58135 0.00000 0.00000 0.00000 0.00000 2.58135 R30 2.04048 0.00000 0.00000 0.00000 0.00000 2.04049 R31 2.78674 0.00000 0.00000 0.00000 0.00000 2.78674 R32 2.71259 0.00000 -0.00001 0.00000 0.00000 2.71258 R33 2.64608 0.00000 0.00001 0.00000 0.00000 2.64609 R34 2.64535 0.00000 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0.00000 0.00001 0.00000 0.00001 -0.00873 D124 -3.13978 0.00000 0.00000 0.00000 0.00000 -3.13978 Item Value Threshold Converged? Maximum Force 0.000004 0.000002 NO RMS Force 0.000001 0.000001 NO Maximum Displacement 0.000248 0.000006 NO RMS Displacement 0.000056 0.000004 NO Predicted change in Energy=-7.227280D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992910 7.927674 6.677241 2 9 0 -2.007022 10.812347 2.835656 3 9 0 2.412023 9.469437 -0.000117 4 8 0 1.072979 8.393430 4.471209 5 7 0 1.117262 11.169691 5.084438 6 7 0 2.151769 10.906539 5.914747 7 7 0 2.699677 12.550833 4.462373 8 7 0 -0.511388 7.358191 6.486227 9 7 0 3.789812 4.281911 11.978590 10 6 0 3.071523 11.759306 5.503186 11 6 0 1.464089 12.145301 4.227286 12 6 0 -0.104883 10.396144 5.145311 13 6 0 -0.064487 9.169024 4.193430 14 6 0 -1.365205 8.319453 4.372163 15 6 0 -1.373780 7.104253 3.433532 16 6 0 -1.499390 7.859310 5.800359 17 6 0 -2.209269 7.235642 8.040533 18 6 0 -0.890950 7.007097 7.765326 19 6 0 2.997865 4.744262 11.268433 20 6 0 0.109685 6.428976 8.681393 21 6 0 -0.108401 6.398436 10.064217 22 6 0 0.832822 5.843598 10.916357 23 6 0 2.017521 5.316184 10.389620 24 6 0 2.251298 5.348953 9.010535 25 6 0 1.300612 5.902618 8.167339 26 6 0 0.062452 9.652386 2.751353 27 6 0 1.187974 9.325455 1.997129 28 6 0 1.313249 9.799677 0.701561 29 6 0 0.352932 10.600266 0.105801 30 6 0 -0.775605 10.932582 0.846859 31 6 0 -0.899271 10.457750 2.141292 32 1 0 4.042599 11.816628 5.974286 33 1 0 0.794626 12.524702 3.468797 34 1 0 0.904673 7.946527 5.320414 35 1 0 -2.219803 8.957050 4.135852 36 1 0 -2.757787 7.022016 8.945747 37 1 0 -1.011586 6.825541 10.485831 38 1 0 0.658230 5.825427 11.985910 39 1 0 3.170025 4.940477 8.605437 40 1 0 1.475438 5.924302 7.098186 41 1 0 1.961284 8.705432 2.430137 42 1 0 0.485434 10.953801 -0.909431 43 1 0 -1.558931 11.555858 0.432549 44 1 0 -0.946206 11.045176 4.900701 45 1 0 -0.210286 10.061442 6.177614 46 1 0 -0.494603 6.482336 3.614646 47 1 0 -2.270385 6.502895 3.599944 48 1 0 -1.365068 7.426668 2.389960 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.904191 0.000000 3 F 8.727969 5.419683 0.000000 4 O 4.649189 4.244125 4.789946 0.000000 5 N 5.471856 3.865988 5.515430 2.843525 0.000000 6 N 5.993560 5.175444 6.092505 3.092460 1.352357 7 N 7.660599 5.274614 5.430613 4.464328 2.190561 8 N 2.553184 5.243547 7.421344 2.764459 4.375505 9 N 9.348861 12.642908 13.126239 8.980342 10.105116 10 C 7.268918 5.814127 5.997065 4.048244 2.083779 11 C 6.607231 3.970140 5.092127 3.780080 1.344178 12 C 4.096444 3.020904 5.802502 2.419222 1.447660 13 C 4.035583 2.884007 4.879466 1.404470 2.488592 14 C 2.848912 2.997883 5.891243 2.441316 3.846276 15 C 3.717695 3.808991 5.631726 2.953875 5.045648 16 C 1.733262 4.215161 7.178940 2.944317 4.279956 17 C 1.718012 6.318581 9.539299 4.985348 5.939784 18 C 2.539612 6.326705 8.790612 4.078007 5.342964 19 C 8.191614 11.531794 12.233181 7.951344 9.113978 20 C 3.986078 7.607038 9.482288 4.744751 6.035535 21 C 4.704313 8.679830 10.820092 6.054535 7.004664 22 C 6.078627 9.902066 11.610770 6.935362 7.903129 23 C 6.760625 10.171879 11.196061 6.737150 7.951035 24 C 6.292518 9.279606 9.909393 5.591311 7.112051 25 C 4.975497 7.966976 8.981356 4.462884 6.105731 26 C 5.265213 2.373887 3.622780 2.358822 2.976260 27 C 6.429388 3.622425 2.346917 2.646312 3.596898 28 C 7.599747 4.074808 1.344884 4.030572 4.596190 29 C 7.843548 3.614757 2.351563 4.944227 5.069050 30 C 6.923819 2.342254 3.608203 4.795880 4.647175 31 C 5.599951 1.354619 4.065349 3.685064 3.638044 32 H 8.069479 6.888939 6.622807 4.774534 3.125373 33 H 6.765516 3.343988 4.897344 4.260249 2.133177 34 H 4.127043 4.781727 5.735801 0.974268 3.238775 35 H 2.848854 2.275503 6.230778 3.357460 4.114802 36 H 2.453899 7.229348 10.618159 6.047895 6.865051 37 H 4.432347 8.683933 11.343121 6.555865 7.251116 38 H 6.777332 10.756397 12.649879 7.952194 8.740834 39 H 7.114988 9.724764 9.754056 5.780340 7.444084 40 H 4.914960 7.361364 7.989436 3.627613 5.630060 41 H 6.571669 4.511206 2.587084 2.247756 3.718905 42 H 8.877720 4.500890 2.596523 5.987653 6.030943 43 H 7.363165 2.555096 4.506531 5.765299 5.380632 44 H 4.130849 2.333227 6.146436 3.360555 2.075371 45 H 3.541976 3.867920 6.737309 2.709401 2.045882 46 H 4.208329 4.652228 5.517042 2.615968 5.170076 47 H 3.467246 4.384617 6.609520 3.938439 5.954734 48 H 4.613204 3.474704 4.914447 3.348178 5.237594 6 7 8 9 10 6 N 0.000000 7 N 2.261260 0.000000 8 N 4.473228 6.431986 0.000000 9 N 9.129023 11.227510 7.624295 0.000000 10 C 1.320054 1.359439 5.759639 9.917572 0.000000 11 C 2.203398 1.321514 5.649933 11.283821 2.088243 12 C 2.438240 3.602033 3.345513 9.962239 3.475032 13 C 3.300558 4.376021 2.955631 9.967358 4.273123 14 C 4.630518 5.868218 2.474327 10.036617 5.726811 15 C 5.748330 6.878720 3.182319 10.375274 6.761191 16 C 4.757063 6.436828 1.302951 8.885042 6.015939 17 C 6.083839 8.071693 2.305143 7.760271 7.401921 18 C 5.280950 7.384789 1.379648 6.862053 6.588017 19 C 8.206795 10.361174 6.482050 1.159859 9.080438 20 C 5.645619 7.873076 2.463316 5.387461 6.876475 21 C 6.530655 8.781682 3.726330 4.831208 7.723591 22 C 7.238031 9.493474 4.871031 3.508703 8.325251 23 C 7.162023 9.377512 5.079532 2.595296 8.154875 24 C 6.362434 8.529589 4.247541 3.509267 7.353020 25 C 5.553184 7.738405 2.868479 4.832023 6.673427 26 C 3.993145 4.275925 4.420623 11.308277 4.589794 27 C 4.333181 4.331943 5.187481 11.482006 4.665171 28 C 5.394958 4.861558 6.538541 12.796503 5.476064 29 C 6.088799 5.318988 7.208879 13.881531 6.153526 30 C 5.852665 5.269559 6.681957 13.747359 6.096331 31 C 4.873317 4.766637 5.351278 12.526010 5.363169 32 H 2.099296 2.151366 6.393633 9.637818 1.080837 33 H 3.231557 2.148742 6.124001 12.220120 3.147829 34 H 3.266520 5.015765 1.926262 8.129253 4.389297 35 H 5.106429 6.101079 3.316518 10.930733 6.141692 36 H 6.955589 8.969525 3.347919 7.718637 8.262809 37 H 6.896098 9.101345 4.065802 5.634874 8.114220 38 H 8.056511 10.295737 5.827854 3.491318 9.113760 39 H 6.623485 8.677772 4.887657 3.492279 7.492003 40 H 5.165330 7.235826 2.525472 5.645540 6.256100 41 H 4.125974 4.411610 4.937715 10.681012 4.472405 42 H 7.024835 6.025749 8.283587 14.884022 6.961203 43 H 6.651722 5.946864 7.440750 14.657095 6.869779 44 H 3.262662 3.968828 4.036932 10.875116 4.124939 45 H 2.522418 4.196070 2.737420 9.113456 3.756044 46 H 5.645115 6.910044 3.002230 9.651614 6.643060 47 H 6.656263 7.875458 3.486579 10.576411 7.732281 48 H 6.074683 6.861057 4.184837 11.331554 6.938824 11 12 13 14 15 11 C 0.000000 12 C 2.522696 0.000000 13 C 3.346030 1.553554 0.000000 14 C 4.760569 2.549278 1.563837 0.000000 15 C 5.839154 3.921330 2.560268 1.535517 0.000000 16 C 5.443022 2.968040 2.521213 1.506480 2.487521 17 C 7.220745 4.774884 4.810224 3.917145 4.683990 18 C 6.668214 4.355229 4.256221 3.668890 4.359703 19 C 10.329841 8.891762 8.888880 8.909372 9.277204 20 C 7.372236 5.318678 5.261180 4.931396 5.495154 21 C 8.340800 6.338558 6.491858 6.137535 6.787145 22 C 9.211603 7.410124 7.553898 7.334007 7.902595 23 C 9.215069 7.603510 7.587615 7.528097 7.942624 24 C 8.348025 6.779800 6.569651 6.589193 6.879334 25 C 7.383890 5.594626 5.322110 5.229821 5.568233 26 C 3.218321 2.512411 1.526217 2.538098 3.003517 27 C 3.605741 3.567758 2.533153 3.629263 3.682332 28 C 4.237387 4.702530 3.806446 4.778964 4.684987 29 C 4.539652 5.064378 4.351024 5.133805 5.126152 30 C 4.232517 4.383414 3.849073 4.427622 4.658840 31 C 3.575565 3.107889 2.562996 3.125091 3.625050 32 H 3.131892 4.461679 5.200905 6.636368 7.615712 33 H 1.080477 2.854921 3.538890 4.813010 5.838193 34 H 4.374652 2.655275 1.924543 2.488092 3.075890 35 H 4.872819 2.750070 2.166479 1.092112 2.154499 36 H 8.144702 5.732884 5.869244 4.953817 5.683904 37 H 8.578940 6.487871 6.781093 6.303472 7.067092 38 H 10.039246 8.262420 8.510270 8.263389 8.882996 39 H 8.601623 7.243051 6.914368 7.064446 7.216418 40 H 6.851499 5.129182 4.619221 4.608384 4.789574 41 H 3.912754 3.807849 2.725411 3.871172 3.833174 42 H 5.363142 6.108956 5.433878 6.185458 6.094015 43 H 4.887343 5.066490 4.698357 5.102196 5.371868 44 H 2.733731 1.090368 2.190344 2.807932 4.226853 45 H 3.309046 1.090315 2.180517 2.761888 4.198652 46 H 6.023369 4.220510 2.781777 2.169511 1.092032 47 H 6.795337 4.715394 3.510905 2.171532 1.092348 48 H 5.800465 4.242382 2.824858 2.173981 1.092277 16 17 18 19 20 16 C 0.000000 17 C 2.431310 0.000000 18 C 2.226558 1.365993 0.000000 19 C 7.734899 6.613665 5.702198 0.000000 20 C 3.596572 2.537511 1.474677 4.227602 0.000000 21 C 4.716935 3.034774 2.503547 3.719586 1.400248 22 C 5.972917 4.411629 3.775462 2.453550 2.420879 23 C 6.316444 5.202719 4.266768 1.435438 2.792165 24 C 5.538482 4.939348 3.764799 2.453796 2.421010 25 C 4.155869 3.756634 2.486852 3.720114 1.399861 26 C 3.866641 6.243140 5.748605 10.258996 6.749665 27 C 4.882219 7.240946 6.555059 10.498577 7.364216 28 C 6.137891 8.534806 7.909095 11.834439 8.745737 29 C 6.585737 8.991415 8.551400 12.879939 9.539372 30 C 5.874183 8.214115 7.955371 12.694234 9.079985 31 C 4.527782 6.848293 6.598245 11.451477 7.747383 32 H 6.812066 8.021263 7.118941 8.895945 7.198822 33 H 5.697769 7.609094 7.193420 11.234938 8.049732 34 H 2.453053 4.195359 3.175592 7.072120 3.772419 35 H 2.120050 4.267304 4.329116 9.790064 5.699089 36 H 3.489712 1.079779 2.208777 6.611396 2.940064 37 H 4.822891 2.753564 2.729223 4.584745 2.161136 38 H 6.859521 5.077131 4.648615 2.675366 3.403675 39 H 6.179926 5.875687 4.633381 2.675760 3.403980 40 H 3.778652 4.023021 2.686506 4.593608 2.150935 41 H 4.904139 7.143552 6.283616 9.740680 6.905713 42 H 7.650927 10.059223 9.629243 13.898599 10.611274 43 H 6.517775 8.773176 8.654886 13.585971 9.854574 44 H 3.356358 5.095726 4.951284 9.788015 6.059525 45 H 2.579437 3.930845 3.509011 8.030010 4.423358 46 H 2.771822 4.805832 4.202453 8.590616 5.102934 47 H 2.697429 4.501053 4.416726 9.468525 5.611713 48 H 3.440355 5.716479 5.412522 10.249769 6.538533 21 22 23 24 25 21 C 0.000000 22 C 1.385601 0.000000 23 C 2.407634 1.399689 0.000000 24 C 2.789237 2.426707 1.399143 0.000000 25 C 2.414395 2.789160 2.407571 1.386120 0.000000 26 C 8.005958 9.042545 8.998226 7.904932 6.702738 27 C 8.679051 9.581340 9.337896 8.132102 7.056910 28 C 10.062249 10.964645 10.698420 9.472483 8.421702 29 C 10.818422 11.820504 11.681152 10.510679 9.378400 30 C 10.293848 11.396472 11.419709 10.343339 9.121438 31 C 8.937351 10.064408 10.147822 9.122083 7.867779 32 H 7.957081 8.390699 8.114918 7.366030 6.877753 33 H 9.046886 10.005236 10.067571 9.182817 8.135374 34 H 5.091814 5.978465 5.818417 4.709329 3.526940 35 H 6.793381 8.061473 8.385727 7.534696 6.162447 36 H 2.942629 4.261976 5.272399 5.281503 4.281305 37 H 1.084398 2.133402 3.385691 3.873399 3.401978 38 H 2.146850 1.083862 2.157578 3.408482 3.872996 39 H 3.873211 3.408591 2.157019 1.083981 2.147638 40 H 3.395686 3.872711 3.390752 2.142443 1.083569 41 H 8.239235 9.026597 8.651216 7.392679 6.419325 42 H 11.896425 12.887362 12.720006 11.529888 10.419535 43 H 11.021436 12.176232 12.282825 11.252793 9.998153 44 H 6.996857 8.149201 8.469549 7.717625 6.493460 45 H 5.341692 6.429149 6.724700 6.024316 4.851559 46 H 6.461668 7.448827 7.319218 6.159557 4.928070 47 H 6.817030 7.974613 8.117519 7.145047 5.828674 48 H 7.844150 8.946299 8.938155 7.824770 6.542681 26 27 28 29 30 26 C 0.000000 27 C 1.393748 0.000000 28 C 2.405792 1.385308 0.000000 29 C 2.825208 2.428901 1.384949 0.000000 30 C 2.443018 2.785968 2.380735 1.390395 0.000000 31 C 1.394882 2.378963 2.720502 2.394065 1.384310 32 H 5.559929 5.492959 6.270492 7.037918 7.091342 33 H 3.049755 3.543403 3.918205 3.899781 3.446017 34 H 3.196775 3.609145 4.993487 5.876984 5.634940 35 H 2.758445 4.040148 4.998683 5.055733 4.099501 36 H 7.296789 8.316138 9.604965 10.031207 9.209428 37 H 8.304623 9.118426 10.487244 11.129038 10.480136 38 H 10.013871 10.597479 11.981663 12.807392 12.337640 39 H 8.131998 8.174735 9.462066 10.593066 10.567348 40 H 5.898314 6.137692 7.480752 8.486349 8.320406 41 H 2.146034 1.081634 2.145995 3.402900 3.867496 42 H 3.908187 3.404873 2.147690 1.083161 2.162226 43 H 3.410123 3.868862 3.377271 2.162207 1.083386 44 H 2.752627 3.992855 4.928406 4.987662 4.058992 45 H 3.461356 4.469145 5.690065 6.121639 5.430969 46 H 3.332387 3.678417 4.770654 5.476099 5.248266 47 H 4.010178 4.743006 5.666730 5.989932 5.425492 48 H 2.668753 3.205890 3.956671 4.270906 3.875572 31 32 33 34 35 31 C 0.000000 32 H 6.400036 0.000000 33 H 2.983931 4.162712 0.000000 34 H 4.434780 5.025118 4.939664 0.000000 35 H 2.823859 7.125637 4.718039 3.490944 0.000000 36 H 7.845952 8.835335 8.537926 5.235587 5.212377 37 H 9.101477 8.414854 9.218547 5.622294 6.806273 38 H 10.990938 9.137181 10.836978 6.999188 8.928244 39 H 9.422560 7.413893 9.462984 4.995951 8.072192 40 H 7.124759 6.524797 7.563151 2.752388 5.623859 41 H 3.367020 5.154843 4.126345 3.169553 4.522638 42 H 3.386795 7.796374 4.661782 6.930399 6.063019 43 H 2.135602 7.883907 3.961905 6.556511 4.572200 44 H 2.821632 5.160998 2.696264 3.633668 2.562677 45 H 4.113837 4.605328 3.796734 2.539840 3.070283 46 H 4.258925 7.389775 6.180094 2.647919 3.061401 47 H 4.432663 8.586444 6.758228 3.889098 2.512495 48 H 3.076729 7.833390 5.640755 3.742932 2.474020 36 37 38 39 40 36 H 0.000000 37 H 2.336596 0.000000 38 H 4.726900 2.457386 0.000000 39 H 6.291865 4.957340 4.303469 0.000000 40 H 4.747489 4.298099 4.956556 2.472113 0.000000 41 H 8.219288 8.790117 10.065047 7.332822 5.455403 42 H 11.095132 12.212108 13.878756 11.571508 9.507781 43 H 9.719441 11.124026 13.085633 11.529197 9.238644 44 H 5.985821 7.000234 8.945400 8.242317 6.075908 45 H 4.836366 5.447372 7.241163 6.598871 4.561255 46 H 5.816691 6.899148 8.475766 6.380816 4.040732 47 H 5.393020 7.007433 8.908432 7.556068 5.157873 48 H 6.714295 8.125849 9.936798 8.085813 5.700261 41 42 43 44 45 41 H 0.000000 42 H 4.287891 0.000000 43 H 4.950474 2.518493 0.000000 44 H 4.475666 5.984611 4.538789 0.000000 45 H 4.538509 7.176806 6.087520 1.771954 0.000000 46 H 3.518039 6.435972 6.082693 4.762079 4.411308 47 H 4.911887 6.909382 6.005913 4.906907 4.853004 48 H 3.563912 5.172137 4.573756 4.424123 4.756247 46 47 48 46 H 0.000000 47 H 1.775962 0.000000 48 H 1.774635 1.771162 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2319116 0.0729733 0.0655469 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.4766930296 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4342368287 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-13308.chk" B after Tr= -0.000025 0.000001 -0.000008 Rot= 1.000000 0.000000 0.000000 0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 7.55D-15 for 3663. Iteration 1 A*A^-1 deviation from orthogonality is 2.99D-15 for 1364 734. Iteration 1 A^-1*A deviation from unit magnitude is 7.55D-15 for 3663. Iteration 1 A^-1*A deviation from orthogonality is 2.05D-15 for 3664 3574. Error on total polarization charges = 0.01037 SCF Done: E(RwB97XD) = -1794.99735037 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 0.000000143 0.000001911 0.000001244 2 9 0.000000429 0.000001864 0.000001261 3 9 -0.000001533 -0.000000578 -0.000000754 4 8 -0.000000382 -0.000000272 -0.000000368 5 7 0.000001471 -0.000000454 0.000000133 6 7 0.000001803 -0.000001174 -0.000000337 7 7 0.000002120 -0.000001358 -0.000000228 8 7 -0.000000498 0.000000317 0.000000164 9 7 -0.000000189 -0.000002992 -0.000002040 10 6 0.000001980 -0.000001822 -0.000000676 11 6 0.000001733 -0.000000632 -0.000000063 12 6 0.000001125 0.000000239 0.000000338 13 6 -0.000000255 0.000000684 0.000000268 14 6 -0.000000536 0.000001254 0.000000628 15 6 -0.000001679 0.000001400 0.000000462 16 6 -0.000000176 0.000001034 0.000000667 17 6 0.000000176 0.000001307 0.000000811 18 6 -0.000000049 0.000000487 0.000000277 19 6 -0.000000123 -0.000002531 -0.000001653 20 6 -0.000000077 -0.000000300 -0.000000265 21 6 0.000000464 -0.000000390 -0.000000025 22 6 0.000000699 -0.000001124 -0.000000711 23 6 0.000000031 -0.000001767 -0.000001002 24 6 -0.000000757 -0.000001690 -0.000001049 25 6 -0.000000437 -0.000001078 -0.000000794 26 6 -0.000000287 0.000000500 0.000000263 27 6 -0.000000880 -0.000000053 -0.000000205 28 6 -0.000001151 0.000000085 -0.000000116 29 6 -0.000000766 0.000000774 0.000000246 30 6 -0.000000308 0.000001330 0.000000879 31 6 -0.000000077 0.000001213 0.000000738 32 1 0.000002252 -0.000002424 -0.000001043 33 1 0.000001753 -0.000000005 0.000000344 34 1 -0.000000382 -0.000000347 -0.000000350 35 1 -0.000000280 0.000001813 0.000001092 36 1 0.000000428 0.000001458 0.000001035 37 1 0.000000900 0.000000161 0.000000322 38 1 0.000000866 -0.000001070 -0.000000497 39 1 -0.000001015 -0.000002263 -0.000001675 40 1 -0.000001026 -0.000001001 -0.000000837 41 1 -0.000001093 -0.000000611 -0.000000607 42 1 -0.000000986 0.000000806 0.000000302 43 1 -0.000000076 0.000001935 0.000001200 44 1 0.000001324 0.000000906 0.000000854 45 1 0.000001292 0.000000274 0.000000441 46 1 -0.000002039 0.000000786 0.000000068 47 1 -0.000002027 0.000001919 0.000000743 48 1 -0.000001904 0.000001476 0.000000516 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002992 RMS 0.000001082 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000000259 RMS 0.000000073 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= -7.22D-10 DEPred=-7.23D-10 R= 9.99D-01 Trust test= 9.99D-01 RLast= 2.46D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 -1 0 0 0 0 -1 -1 0 -1 0 -1 0 0 -1 ITU= 0 -1 0 -1 -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 ITU= 0 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 ITU= -1 -1 -1 0 -1 -1 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 0 0 -1 ITU= 0 -1 -1 0 0 -1 -1 -1 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 Eigenvalues --- 0.00000 0.00079 0.00263 0.00524 0.00656 Eigenvalues --- 0.00793 0.00898 0.01115 0.01405 0.01453 Eigenvalues --- 0.01655 0.01780 0.01847 0.01931 0.01990 Eigenvalues --- 0.02050 0.02078 0.02121 0.02138 0.02212 Eigenvalues --- 0.02220 0.02240 0.02282 0.02292 0.02370 Eigenvalues --- 0.02442 0.02509 0.02654 0.02750 0.02983 Eigenvalues --- 0.03346 0.03567 0.03905 0.04430 0.04685 Eigenvalues --- 0.04934 0.05095 0.05305 0.05401 0.05506 Eigenvalues --- 0.05721 0.05986 0.06315 0.07295 0.07609 Eigenvalues --- 0.08028 0.08278 0.08721 0.09692 0.11415 Eigenvalues --- 0.12301 0.12931 0.13693 0.14365 0.14521 Eigenvalues --- 0.14665 0.14752 0.15113 0.15412 0.15503 Eigenvalues --- 0.15713 0.15927 0.16096 0.16173 0.16243 Eigenvalues --- 0.16931 0.19224 0.19331 0.19600 0.19980 Eigenvalues --- 0.20978 0.21646 0.21941 0.22236 0.22391 Eigenvalues --- 0.22633 0.23085 0.23415 0.24010 0.24503 Eigenvalues --- 0.24651 0.25062 0.26129 0.27385 0.27785 Eigenvalues --- 0.28563 0.29003 0.30385 0.30713 0.31357 Eigenvalues --- 0.31690 0.32703 0.33208 0.34209 0.34334 Eigenvalues --- 0.34463 0.34632 0.34774 0.35200 0.35369 Eigenvalues --- 0.35504 0.35523 0.35555 0.35631 0.35796 Eigenvalues --- 0.36043 0.36323 0.36468 0.36769 0.37407 Eigenvalues --- 0.37798 0.39640 0.39810 0.40654 0.41177 Eigenvalues --- 0.42309 0.42660 0.44150 0.44975 0.45483 Eigenvalues --- 0.45920 0.46159 0.47271 0.47397 0.48031 Eigenvalues --- 0.48896 0.49199 0.50119 0.50457 0.52599 Eigenvalues --- 0.54302 0.55805 0.56265 0.56750 0.59134 Eigenvalues --- 0.60612 0.72886 1.24823 Eigenvalue 1 is 1.34D-07 Eigenvector: D63 D13 D65 D67 D15 1 -0.24727 -0.24173 -0.23563 -0.22906 -0.22305 D16 D38 D64 D14 D35 1 -0.20268 0.19647 -0.16910 -0.16879 0.16596 En-DIIS/RFO-DIIS IScMMF= 0 using points: 152 151 150 149 148 RFO step: Lambda=-4.23673552D-12. DidBck=T Rises=F RFO-DIIS coefs: -0.67920 0.01413 0.25273 0.43735 0.97500 Iteration 1 RMS(Cart)= 0.00006392 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27539 0.00000 0.00000 0.00000 0.00000 3.27539 R2 3.24657 0.00000 0.00000 0.00000 0.00000 3.24657 R3 2.55986 0.00000 0.00000 0.00000 0.00000 2.55986 R4 2.54146 0.00000 0.00000 0.00000 0.00000 2.54147 R5 2.65406 0.00000 0.00000 0.00000 0.00000 2.65407 R6 1.84110 0.00000 0.00000 0.00000 0.00000 1.84110 R7 2.55558 0.00000 0.00000 0.00001 0.00001 2.55560 R8 2.54013 0.00000 0.00000 0.00000 0.00000 2.54013 R9 2.73568 0.00000 0.00000 0.00001 0.00001 2.73569 R10 2.49454 0.00000 0.00000 0.00000 0.00000 2.49454 R11 2.56897 0.00000 0.00000 0.00000 0.00000 2.56897 R12 2.49730 0.00000 0.00000 0.00000 0.00000 2.49730 R13 2.46222 0.00000 0.00000 -0.00001 -0.00001 2.46221 R14 2.60716 0.00000 0.00000 0.00000 0.00000 2.60716 R15 2.19182 0.00000 0.00000 0.00000 0.00000 2.19181 R16 2.04249 0.00000 0.00000 0.00000 0.00000 2.04248 R17 2.04181 0.00000 0.00000 -0.00001 -0.00001 2.04180 R18 2.93579 0.00000 0.00000 -0.00001 -0.00001 2.93578 R19 2.06050 0.00000 0.00000 0.00000 0.00000 2.06050 R20 2.06040 0.00000 0.00000 0.00000 0.00000 2.06040 R21 2.95522 0.00000 0.00000 0.00000 0.00000 2.95523 R22 2.88413 0.00000 0.00000 -0.00001 -0.00001 2.88412 R23 2.90171 0.00000 0.00000 0.00000 0.00000 2.90170 R24 2.84683 0.00000 0.00000 -0.00001 -0.00001 2.84683 R25 2.06379 0.00000 0.00000 0.00000 0.00000 2.06379 R26 2.06364 0.00000 0.00000 0.00000 0.00000 2.06364 R27 2.06424 0.00000 0.00000 0.00000 0.00000 2.06424 R28 2.06410 0.00000 0.00000 0.00000 0.00000 2.06411 R29 2.58135 0.00000 0.00000 0.00000 0.00000 2.58136 R30 2.04049 0.00000 0.00000 0.00000 0.00000 2.04049 R31 2.78674 0.00000 0.00000 0.00000 0.00000 2.78674 R32 2.71258 0.00000 0.00000 0.00001 0.00001 2.71259 R33 2.64609 0.00000 0.00000 0.00000 0.00000 2.64609 R34 2.64535 0.00000 0.00000 0.00000 0.00000 2.64535 R35 2.61841 0.00000 0.00000 0.00000 0.00000 2.61840 R36 2.04922 0.00000 0.00000 0.00000 0.00000 2.04922 R37 2.64503 0.00000 0.00000 -0.00001 -0.00001 2.64502 R38 2.04820 0.00000 0.00000 0.00000 0.00000 2.04820 R39 2.64400 0.00000 0.00000 0.00000 0.00000 2.64399 R40 2.61939 0.00000 0.00000 0.00000 0.00000 2.61939 R41 2.04843 0.00000 0.00000 0.00000 0.00000 2.04843 R42 2.04765 0.00000 0.00000 0.00000 0.00000 2.04765 R43 2.63380 0.00000 0.00000 0.00000 0.00000 2.63380 R44 2.63595 0.00000 0.00000 -0.00001 -0.00001 2.63594 R45 2.61785 0.00000 0.00000 0.00000 0.00000 2.61785 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61717 0.00000 0.00000 0.00000 0.00000 2.61717 R48 2.62746 0.00000 0.00000 0.00000 0.00000 2.62747 R49 2.04688 0.00000 0.00000 0.00000 0.00000 2.04688 R50 2.61597 0.00000 0.00000 0.00000 0.00000 2.61597 R51 2.04730 0.00000 0.00000 0.00000 0.00000 2.04730 A1 1.56332 0.00000 0.00000 0.00000 0.00000 1.56333 A2 1.86063 0.00000 0.00000 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-3.11603 0.00000 0.00000 -0.00001 -0.00001 -3.11604 D88 0.01590 0.00000 0.00000 0.00001 0.00001 0.01591 D89 3.13798 0.00000 0.00000 0.00000 0.00001 3.13798 D90 0.00040 0.00000 0.00000 0.00001 0.00001 0.00041 D91 0.00603 0.00000 0.00000 -0.00002 -0.00001 0.00601 D92 -3.13155 0.00000 0.00000 -0.00001 -0.00001 -3.13156 D93 -3.14159 0.00000 0.00000 0.00002 0.00002 -3.14157 D94 0.00317 0.00000 0.00000 0.00003 0.00002 0.00319 D95 -0.00402 0.00000 0.00000 0.00001 0.00001 -0.00400 D96 3.14074 0.00000 0.00000 0.00002 0.00002 3.14076 D97 -0.00001 0.00000 0.00000 -0.00002 -0.00002 -0.00003 D98 -3.13507 0.00000 0.00000 0.00001 0.00001 -3.13506 D99 3.13841 0.00000 0.00000 -0.00002 -0.00002 3.13838 D100 0.00335 0.00000 0.00000 0.00000 0.00001 0.00335 D101 -3.10965 0.00000 0.00000 0.00002 0.00001 -3.10964 D102 0.02720 0.00000 0.00000 0.00002 0.00002 0.02722 D103 0.00176 0.00000 0.00000 0.00001 0.00001 0.00177 D104 3.13861 0.00000 0.00000 0.00001 0.00001 3.13862 D105 -0.02215 0.00000 0.00000 -0.00003 -0.00002 -0.02217 D106 3.10872 0.00000 0.00000 -0.00002 -0.00002 3.10870 D107 -3.13280 0.00000 0.00000 -0.00002 -0.00002 -3.13281 D108 -0.00194 0.00000 0.00000 -0.00002 -0.00002 -0.00195 D109 3.13917 0.00000 0.00000 0.00002 0.00002 3.13919 D110 -0.00043 0.00000 0.00000 0.00001 0.00001 -0.00042 D111 0.00235 0.00000 0.00000 0.00002 0.00002 0.00237 D112 -3.13725 0.00000 0.00000 0.00000 0.00000 -3.13725 D113 -3.14042 0.00000 0.00000 -0.00003 -0.00003 -3.14046 D114 0.00062 0.00000 0.00000 -0.00001 -0.00001 0.00061 D115 -0.00083 0.00000 0.00000 -0.00002 -0.00002 -0.00085 D116 3.14022 0.00000 0.00000 0.00000 0.00000 3.14022 D117 0.00069 0.00000 0.00000 0.00001 0.00001 0.00070 D118 3.14116 0.00000 0.00000 0.00002 0.00002 3.14118 D119 -3.14035 0.00000 0.00000 -0.00001 -0.00001 -3.14036 D120 0.00012 0.00000 0.00000 -0.00001 -0.00001 0.00011 D121 3.13176 0.00000 0.00000 0.00001 0.00001 3.13177 D122 0.00071 0.00000 0.00000 0.00000 0.00001 0.00072 D123 -0.00873 0.00000 0.00000 0.00000 0.00000 -0.00873 D124 -3.13978 0.00000 0.00000 0.00000 0.00000 -3.13978 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000386 0.000006 NO RMS Displacement 0.000064 0.000004 NO Predicted change in Energy=-5.761718D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992876 7.927775 6.677277 2 9 0 -2.007031 10.812289 2.835623 3 9 0 2.412066 9.469429 -0.000086 4 8 0 1.072984 8.393427 4.471209 5 7 0 1.117243 11.169716 5.084405 6 7 0 2.151763 10.906634 5.914733 7 7 0 2.699582 12.550944 4.462345 8 7 0 -0.511389 7.358155 6.486221 9 7 0 3.789792 4.281837 11.978576 10 6 0 3.071470 11.759450 5.503168 11 6 0 1.464021 12.145341 4.227249 12 6 0 -0.104882 10.396131 5.145307 13 6 0 -0.064487 9.169017 4.193430 14 6 0 -1.365204 8.319442 4.372171 15 6 0 -1.373783 7.104240 3.433545 16 6 0 -1.499376 7.859313 5.800368 17 6 0 -2.209247 7.235726 8.040566 18 6 0 -0.890942 7.007116 7.765339 19 6 0 2.997855 4.744185 11.268410 20 6 0 0.109687 6.428967 8.681395 21 6 0 -0.108375 6.398452 10.064222 22 6 0 0.832850 5.843603 10.916352 23 6 0 2.017510 5.316125 10.389601 24 6 0 2.251255 5.348849 9.010511 25 6 0 1.300581 5.902549 8.167324 26 6 0 0.062463 9.652369 2.751355 27 6 0 1.187998 9.325448 1.997151 28 6 0 1.313290 9.799677 0.701588 29 6 0 0.352984 10.600271 0.105817 30 6 0 -0.775572 10.932564 0.846857 31 6 0 -0.899258 10.457719 2.141283 32 1 0 4.042542 11.816833 5.974265 33 1 0 0.794553 12.524685 3.468741 34 1 0 0.904686 7.946520 5.320413 35 1 0 -2.219805 8.957036 4.135869 36 1 0 -2.757757 7.022142 8.945796 37 1 0 -1.011535 6.825597 10.485850 38 1 0 0.658278 5.825458 11.985910 39 1 0 3.169948 4.940306 8.605400 40 1 0 1.475377 5.924188 7.098165 41 1 0 1.961303 8.705426 2.430166 42 1 0 0.485498 10.953808 -0.909411 43 1 0 -1.558900 11.555830 0.432532 44 1 0 -0.946232 11.045147 4.900736 45 1 0 -0.210222 10.061424 6.177615 46 1 0 -0.494607 6.482325 3.614666 47 1 0 -2.270386 6.502880 3.599963 48 1 0 -1.365076 7.426641 2.389969 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.904143 0.000000 3 F 8.727959 5.419680 0.000000 4 O 4.649170 4.244117 4.789927 0.000000 5 N 5.471791 3.865988 5.515395 2.843545 0.000000 6 N 5.993529 5.175460 6.092487 3.092529 1.352364 7 N 7.660528 5.274594 5.430624 4.464397 2.190558 8 N 2.553183 5.243553 7.421337 2.764471 4.375560 9 N 9.348862 12.642925 13.126217 8.980355 10.105196 10 C 7.268876 5.814128 5.997067 4.048332 2.083783 11 C 6.607150 3.970120 5.092116 3.780116 1.344178 12 C 4.096367 3.020927 5.802488 2.419214 1.447665 13 C 4.035547 2.884001 4.879461 1.404472 2.488597 14 C 2.848900 2.997867 5.891253 2.441320 3.846281 15 C 3.717724 3.808956 5.631748 2.953882 5.045656 16 C 1.733262 4.215150 7.178935 2.944313 4.279961 17 C 1.718011 6.318554 9.539289 4.985340 5.939756 18 C 2.539609 6.326697 8.790600 4.078008 5.342981 19 C 8.191617 11.531811 12.233154 7.951354 9.114059 20 C 3.986077 7.607040 9.482270 4.744756 6.035578 21 C 4.704313 8.679833 10.820065 6.054530 7.004690 22 C 6.078627 9.902068 11.610734 6.935354 7.903162 23 C 6.760623 10.171889 11.196035 6.737157 7.951107 24 C 6.292515 9.279624 9.909384 5.591336 7.112157 25 C 4.975495 7.966987 8.981348 4.462907 6.105821 26 C 5.265186 2.373883 3.622779 2.358810 2.976243 27 C 6.429368 3.622422 2.346919 2.646291 3.596869 28 C 7.599733 4.074803 1.344886 4.030549 4.596142 29 C 7.843538 3.614756 2.351560 4.944209 5.068993 30 C 6.923799 2.342253 3.608201 4.795863 4.647129 31 C 5.599920 1.354618 4.065346 3.685050 3.638020 32 H 8.069455 6.888941 6.622811 4.774637 3.125378 33 H 6.765419 3.343951 4.897315 4.260253 2.133176 34 H 4.127035 4.781726 5.735778 0.974267 3.238807 35 H 2.848819 2.275495 6.230802 3.357464 4.114798 36 H 2.453900 7.229317 10.618148 6.047886 6.865008 37 H 4.432351 8.683934 11.343092 6.555854 7.251116 38 H 6.777333 10.756399 12.649837 7.952181 8.740853 39 H 7.114986 9.724794 9.754062 5.780384 7.444229 40 H 4.914955 7.361383 7.989448 3.627666 5.630191 41 H 6.571650 4.511202 2.587085 2.247735 3.718890 42 H 8.877714 4.500890 2.596520 5.987634 6.030883 43 H 7.363146 2.555097 4.506528 5.765285 5.380590 44 H 4.130721 2.333283 6.146471 3.360557 2.075375 45 H 3.541932 3.867975 6.737273 2.709364 2.045870 46 H 4.208356 4.652196 5.517061 2.615974 5.170089 47 H 3.467301 4.384584 6.609548 3.938447 5.954742 48 H 4.613229 3.474669 4.914483 3.348190 5.237605 6 7 8 9 10 6 N 0.000000 7 N 2.261259 0.000000 8 N 4.473330 6.432065 0.000000 9 N 9.129144 11.227663 7.624294 0.000000 10 C 1.320053 1.359440 5.759745 9.917741 0.000000 11 C 2.203403 1.321512 5.649986 11.283925 2.088247 12 C 2.438253 3.602037 3.345533 9.962261 3.475042 13 C 3.300600 4.376051 2.955644 9.967371 4.273170 14 C 4.630563 5.868238 2.474324 10.036615 5.726856 15 C 5.748388 6.878758 3.182299 10.375260 6.761257 16 C 4.757107 6.436843 1.302948 8.885038 6.015981 17 C 6.083843 8.071667 2.305146 7.760274 7.401921 18 C 5.281007 7.384826 1.379648 6.862054 6.588080 19 C 8.206918 10.361321 6.482049 1.159856 9.080604 20 C 5.645706 7.873153 2.463313 5.387462 6.876578 21 C 6.530712 8.781732 3.726331 4.831203 7.723661 22 C 7.238095 9.493541 4.871027 3.508695 8.325336 23 C 7.162141 9.377643 5.079527 2.595299 8.155028 24 C 6.362603 8.529770 4.247535 3.509276 7.353231 25 C 5.553337 7.738555 2.868472 4.832031 6.673610 26 C 3.993158 4.275934 4.420627 11.308280 4.589813 27 C 4.333179 4.331961 5.187476 11.481994 4.665189 28 C 5.394930 4.861539 6.538537 12.796486 5.476046 29 C 6.088757 5.318926 7.208884 13.881522 6.153475 30 C 5.852635 5.269498 6.681963 13.747360 6.096287 31 C 4.873313 4.766610 5.351283 12.526015 5.363158 32 H 2.099298 2.151363 6.393762 9.638039 1.080835 33 H 3.231560 2.148738 6.124026 12.220200 3.147830 34 H 3.266602 5.015839 1.926279 8.129260 4.389394 35 H 5.106457 6.101076 3.316513 10.930727 6.141712 36 H 6.955574 8.969478 3.347922 7.718642 8.262788 37 H 6.896117 9.101352 4.065808 5.634864 8.114244 38 H 8.056553 10.295781 5.827852 3.491304 9.113819 39 H 6.623704 8.678016 4.887653 3.492292 7.492280 40 H 5.165538 7.236029 2.525466 5.645551 6.256342 41 H 4.125990 4.411667 4.937705 10.680994 4.472457 42 H 7.024785 6.025676 8.283591 14.884010 6.961141 43 H 6.651692 5.946790 7.440760 14.657101 6.869726 44 H 3.262660 3.968825 4.036924 10.875114 4.124934 45 H 2.522392 4.196049 2.737444 9.113445 3.756019 46 H 5.645183 6.910103 3.002198 9.651591 6.643146 47 H 6.656321 7.875491 3.486553 10.576386 7.732344 48 H 6.074741 6.861098 4.184825 11.331542 6.938889 11 12 13 14 15 11 C 0.000000 12 C 2.522701 0.000000 13 C 3.346040 1.553547 0.000000 14 C 4.760569 2.549271 1.563838 0.000000 15 C 5.839160 3.921324 2.560271 1.535516 0.000000 16 C 5.443019 2.968023 2.521206 1.506475 2.487521 17 C 7.220707 4.774834 4.810204 3.917138 4.684008 18 C 6.668229 4.355213 4.256216 3.668884 4.359702 19 C 10.329942 8.891786 8.888893 8.909369 9.277186 20 C 7.372284 5.318679 5.261182 4.931390 5.495143 21 C 8.340829 6.338547 6.491853 6.137529 6.787140 22 C 9.211644 7.410116 7.553891 7.333998 7.902584 23 C 9.215157 7.603527 7.587623 7.528089 7.942602 24 C 8.348151 6.779840 6.569674 6.589188 6.879305 25 C 7.383993 5.594657 5.322129 5.229815 5.568208 26 C 3.218312 2.512407 1.526213 2.538104 3.003522 27 C 3.605734 3.567742 2.533147 3.629271 3.682352 28 C 4.237351 4.702510 3.806437 4.778975 4.685011 29 C 4.539586 5.064363 4.351017 5.133821 5.126180 30 C 4.232453 4.383407 3.849064 4.427631 4.658849 31 C 3.575529 3.107891 2.562988 3.125091 3.625043 32 H 3.131893 4.461692 5.200960 6.636427 7.615797 33 H 1.080474 2.854925 3.538874 4.812982 5.838162 34 H 4.374695 2.655274 1.924548 2.488099 3.075895 35 H 4.872804 2.750065 2.166482 1.092111 2.154498 36 H 8.144646 5.732823 5.869221 4.953810 5.683928 37 H 8.578936 6.487845 6.781081 6.303469 7.067098 38 H 10.039271 8.262404 8.510260 8.263381 8.882990 39 H 8.601797 7.243119 6.914409 7.064446 7.216383 40 H 6.851644 5.129244 4.619262 4.608382 4.789538 41 H 3.912775 3.807833 2.725407 3.871178 3.833193 42 H 5.363071 6.108941 5.433871 6.185475 6.094044 43 H 4.887274 5.066490 4.698351 5.102204 5.371871 44 H 2.733739 1.090370 2.190346 2.807914 4.226842 45 H 3.309038 1.090315 2.180509 2.761903 4.198658 46 H 6.023390 4.220500 2.781777 2.169505 1.092032 47 H 6.795340 4.715389 3.510909 2.171534 1.092349 48 H 5.800475 4.242387 2.824868 2.173987 1.092277 16 17 18 19 20 16 C 0.000000 17 C 2.431309 0.000000 18 C 2.226554 1.365994 0.000000 19 C 7.734895 6.613672 5.702202 0.000000 20 C 3.596567 2.537514 1.474678 4.227606 0.000000 21 C 4.716932 3.034777 2.503547 3.719588 1.400248 22 C 5.972911 4.411633 3.775461 2.453551 2.420878 23 C 6.316435 5.202721 4.266766 1.435443 2.792162 24 C 5.538473 4.939349 3.764798 2.453801 2.421009 25 C 4.155860 3.756637 2.486852 3.720118 1.399861 26 C 3.866636 6.243123 5.748597 10.258996 6.749661 27 C 4.882212 7.240930 6.555047 10.498561 7.364202 28 C 6.137887 8.534794 7.909084 11.834419 8.745722 29 C 6.585742 8.991408 8.551396 12.879928 9.539365 30 C 5.874184 8.214103 7.955366 12.694233 9.079981 31 C 4.527776 6.848274 6.598237 11.451481 7.747379 32 H 6.812126 8.021285 7.119030 8.896161 7.198958 33 H 5.697744 7.609039 7.193414 11.235014 8.049756 34 H 2.453055 4.195359 3.175598 7.072126 3.772425 35 H 2.120040 4.267280 4.329101 9.790057 5.699076 36 H 3.489713 1.079779 2.208779 6.611406 2.940069 37 H 4.822894 2.753568 2.729226 4.584745 2.161138 38 H 6.859517 5.077135 4.648615 2.675365 3.403674 39 H 6.179919 5.875689 4.633382 2.675761 3.403980 40 H 3.778643 4.023021 2.686507 4.593614 2.150936 41 H 4.904128 7.143535 6.283600 9.740658 6.905694 42 H 7.650932 10.059219 9.629239 13.898585 10.611267 43 H 6.517779 8.773166 8.654884 13.585977 9.854575 44 H 3.356314 5.095628 4.951232 9.788013 6.059494 45 H 2.579443 3.930808 3.508994 8.030005 4.423347 46 H 2.771814 4.805850 4.202448 8.590589 5.102917 47 H 2.697434 4.501083 4.416727 9.468498 5.611698 48 H 3.440358 5.716496 5.412523 10.249754 6.538526 21 22 23 24 25 21 C 0.000000 22 C 1.385600 0.000000 23 C 2.407631 1.399685 0.000000 24 C 2.789234 2.426703 1.399142 0.000000 25 C 2.414394 2.789158 2.407570 1.386120 0.000000 26 C 8.005947 9.042531 8.998223 7.904943 6.702746 27 C 8.679028 9.581311 9.337879 8.132101 7.056908 28 C 10.062225 10.964613 10.698399 9.472478 8.421697 29 C 10.818408 11.820483 11.681141 10.510682 9.378402 30 C 10.293840 11.396459 11.419705 10.343346 9.121442 31 C 8.937344 10.064398 10.147821 9.122093 7.867785 32 H 7.957180 8.390818 8.115118 7.366296 6.877981 33 H 9.046899 10.005260 10.067634 9.182908 8.135443 34 H 5.091811 5.978458 5.818421 4.709349 3.526961 35 H 6.793369 8.061459 8.385716 7.534688 6.162437 36 H 2.942633 4.261984 5.272404 5.281505 4.281310 37 H 1.084399 2.133401 3.385688 3.873398 3.401979 38 H 2.146850 1.083863 2.157575 3.408479 3.872996 39 H 3.873210 3.408588 2.157018 1.083983 2.147639 40 H 3.395687 3.872711 3.390752 2.142444 1.083569 41 H 8.239206 9.026560 8.651192 7.392673 6.419319 42 H 11.896411 12.887340 12.719992 11.529888 10.419535 43 H 11.021435 12.176227 12.282827 11.252805 9.998161 44 H 6.996811 8.149161 8.469539 7.717641 6.493464 45 H 5.341671 6.429124 6.724691 6.024328 4.851568 46 H 6.461655 7.448808 7.319187 6.159519 4.928036 47 H 6.817026 7.974602 8.117489 7.145002 5.828635 48 H 7.844147 8.946290 8.938136 7.824746 6.542661 26 27 28 29 30 26 C 0.000000 27 C 1.393746 0.000000 28 C 2.405787 1.385306 0.000000 29 C 2.825206 2.428902 1.384948 0.000000 30 C 2.443014 2.785966 2.380732 1.390395 0.000000 31 C 1.394878 2.378960 2.720498 2.394066 1.384310 32 H 5.559953 5.492982 6.270475 7.037865 7.091296 33 H 3.049720 3.543372 3.918149 3.899693 3.445928 34 H 3.196766 3.609124 4.993464 5.876970 5.634930 35 H 2.758463 4.040169 4.998709 5.055767 4.099527 36 H 7.296768 8.316121 9.604951 10.031198 9.209412 37 H 8.304609 9.118400 10.487218 11.129023 10.480127 38 H 10.013853 10.597445 11.981627 12.807367 12.337624 39 H 8.132026 8.174751 9.462077 10.593082 10.567369 40 H 5.898340 6.137712 7.480767 8.486368 8.320424 41 H 2.146033 1.081634 2.145993 3.402900 3.867493 42 H 3.908186 3.404874 2.147691 1.083161 2.162228 43 H 3.410121 3.868860 3.377268 2.162206 1.083387 44 H 2.752659 3.992882 4.928436 4.987697 4.059032 45 H 3.461350 4.469112 5.690033 6.121625 5.430976 46 H 3.332388 3.678432 4.770674 5.476121 5.248270 47 H 4.010187 4.743029 5.666761 5.989970 5.425510 48 H 2.668770 3.205926 3.956712 4.270949 3.875591 31 32 33 34 35 31 C 0.000000 32 H 6.400026 0.000000 33 H 2.983871 4.162708 0.000000 34 H 4.434772 5.025234 4.939677 0.000000 35 H 2.823875 7.125667 4.718001 3.490950 0.000000 36 H 7.845929 8.835334 8.537857 5.235587 5.212351 37 H 9.101468 8.414899 9.218534 5.622288 6.806262 38 H 10.990926 9.137269 10.836991 6.999177 8.928230 39 H 9.422585 7.414237 9.463116 4.995986 8.072191 40 H 7.124779 6.525087 7.563253 2.752439 5.623854 41 H 3.367016 5.154905 4.126340 3.169527 4.522654 42 H 3.386796 7.796305 4.661694 6.930383 6.063054 43 H 2.135604 7.883849 3.961816 6.556505 4.572224 44 H 2.821677 5.160991 2.696288 3.633664 2.562659 45 H 4.113855 4.605303 3.796739 2.539810 3.070313 46 H 4.258915 7.389885 6.180075 2.647916 3.061397 47 H 4.432662 8.586528 6.758195 3.889104 2.512495 48 H 3.076729 7.833473 5.640726 3.742940 2.474032 36 37 38 39 40 36 H 0.000000 37 H 2.336598 0.000000 38 H 4.726907 2.457384 0.000000 39 H 6.291867 4.957339 4.303466 0.000000 40 H 4.747490 4.298102 4.956556 2.472115 0.000000 41 H 8.219270 8.790084 10.065005 7.332835 5.455421 42 H 11.095126 12.212093 13.878730 11.571522 9.507798 43 H 9.719426 11.124025 13.085625 11.529221 9.238663 44 H 5.985708 7.000169 8.945351 8.242363 6.075945 45 H 4.836320 5.447345 7.241132 6.598904 4.561291 46 H 5.816717 6.899147 8.475751 6.380769 4.040683 47 H 5.393059 7.007446 8.908428 7.556009 5.157814 48 H 6.714317 8.125857 9.936792 8.085783 5.700233 41 42 43 44 45 41 H 0.000000 42 H 4.287890 0.000000 43 H 4.950472 2.518493 0.000000 44 H 4.475686 5.984648 4.538833 0.000000 45 H 4.538461 7.176791 6.087542 1.771960 0.000000 46 H 3.518055 6.435995 6.082692 4.762067 4.411296 47 H 4.911907 6.909422 6.005925 4.906891 4.853020 48 H 3.563945 5.172179 4.573765 4.424135 4.756263 46 47 48 46 H 0.000000 47 H 1.775960 0.000000 48 H 1.774636 1.771160 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2319113 0.0729729 0.0655471 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.4762807521 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4338245113 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-13308.chk" B after Tr= -0.000009 0.000016 -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 6.44D-15 for 3672. Iteration 1 A*A^-1 deviation from orthogonality is 1.98D-15 for 3098 1635. Iteration 1 A^-1*A deviation from unit magnitude is 6.44D-15 for 3672. Iteration 1 A^-1*A deviation from orthogonality is 3.20D-15 for 2929 902. Error on total polarization charges = 0.01037 SCF Done: E(RwB97XD) = -1794.99735037 A.U. after 5 cycles NFock= 5 Conv=0.26D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000988 0.000001370 0.000001520 2 9 0.000000242 0.000002429 0.000002147 3 9 -0.000001478 0.000000138 0.000000494 4 8 -0.000000492 -0.000000583 0.000000988 5 7 0.000002838 -0.000000878 0.000002324 6 7 -0.000002457 -0.000001721 -0.000003392 7 7 0.000004457 -0.000000224 -0.000001403 8 7 0.000002108 0.000001023 0.000002619 9 7 0.000003574 -0.000005633 0.000000597 10 6 -0.000000433 -0.000001084 -0.000002589 11 6 0.000003634 -0.000003411 0.000002433 12 6 0.000004236 0.000003697 0.000003156 13 6 0.000001283 -0.000002372 -0.000000022 14 6 0.000000542 0.000001731 -0.000001409 15 6 -0.000002019 0.000000385 0.000000743 16 6 -0.000003703 0.000001696 0.000000200 17 6 0.000002180 0.000001924 0.000000952 18 6 -0.000000506 -0.000001937 0.000000435 19 6 -0.000006450 0.000001611 -0.000005883 20 6 -0.000001192 -0.000000630 -0.000000522 21 6 0.000000249 0.000002228 0.000000338 22 6 -0.000001791 -0.000002320 0.000001676 23 6 0.000004727 -0.000003777 0.000000192 24 6 0.000000882 -0.000002150 -0.000002075 25 6 -0.000001371 -0.000002874 -0.000001495 26 6 -0.000001015 0.000000251 0.000001146 27 6 0.000000282 -0.000000163 -0.000001105 28 6 -0.000000014 -0.000000456 -0.000003059 29 6 -0.000002240 -0.000000313 0.000000887 30 6 -0.000000408 0.000002254 -0.000000503 31 6 -0.000001646 0.000002958 -0.000001098 32 1 0.000002805 -0.000002551 -0.000000049 33 1 -0.000000001 0.000001284 -0.000000690 34 1 -0.000000986 -0.000000696 -0.000000112 35 1 -0.000000379 0.000002459 0.000000179 36 1 0.000000549 0.000001665 0.000000887 37 1 0.000001486 -0.000000148 -0.000000248 38 1 0.000000986 -0.000000786 -0.000000990 39 1 -0.000001517 -0.000001376 -0.000001473 40 1 -0.000000684 -0.000000078 -0.000000136 41 1 -0.000000784 -0.000000657 -0.000000478 42 1 -0.000000866 0.000000966 0.000000461 43 1 0.000000148 0.000001787 0.000001735 44 1 0.000001803 -0.000000016 0.000000809 45 1 -0.000000696 -0.000000002 0.000000157 46 1 -0.000001584 0.000000396 -0.000000437 47 1 -0.000001788 0.000002407 0.000001072 48 1 -0.000001522 0.000002177 0.000001019 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006450 RMS 0.000001918 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000005737 RMS 0.000000934 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= 6.67D-10 DEPred=-5.76D-11 R=-1.16D+01 Trust test=-1.16D+01 RLast= 2.88D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 0 -1 0 0 0 0 -1 -1 0 -1 0 -1 0 0 ITU= -1 0 -1 0 -1 -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 ITU= -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 ITU= 0 -1 -1 -1 0 -1 -1 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 0 0 ITU= -1 0 -1 -1 0 0 -1 -1 -1 -1 0 0 -1 0 -1 0 0 -1 0 -1 Eigenvalues --- 0.00000 0.00104 0.00287 0.00443 0.00573 Eigenvalues --- 0.00783 0.00836 0.00951 0.01306 0.01621 Eigenvalues --- 0.01678 0.01769 0.01892 0.01943 0.02001 Eigenvalues --- 0.02035 0.02072 0.02129 0.02145 0.02207 Eigenvalues --- 0.02215 0.02219 0.02258 0.02302 0.02375 Eigenvalues --- 0.02447 0.02490 0.02577 0.02650 0.02792 Eigenvalues --- 0.03127 0.03357 0.03950 0.04287 0.04440 Eigenvalues --- 0.04743 0.05010 0.05198 0.05418 0.05462 Eigenvalues --- 0.05558 0.05799 0.06518 0.07130 0.07421 Eigenvalues --- 0.08045 0.08646 0.09042 0.09885 0.11602 Eigenvalues --- 0.12138 0.12726 0.13415 0.14088 0.14145 Eigenvalues --- 0.14597 0.14712 0.15168 0.15449 0.15648 Eigenvalues --- 0.15705 0.15928 0.16058 0.16110 0.16247 Eigenvalues --- 0.16956 0.18968 0.19277 0.19523 0.20305 Eigenvalues --- 0.20729 0.21283 0.21939 0.22118 0.22326 Eigenvalues --- 0.22683 0.22979 0.23580 0.23825 0.24116 Eigenvalues --- 0.24511 0.24679 0.25973 0.26950 0.27541 Eigenvalues --- 0.28450 0.29050 0.29682 0.30286 0.30871 Eigenvalues --- 0.31443 0.32598 0.33322 0.34084 0.34337 Eigenvalues --- 0.34468 0.34524 0.34789 0.35269 0.35353 Eigenvalues --- 0.35449 0.35512 0.35556 0.35594 0.35798 Eigenvalues --- 0.35965 0.36238 0.36320 0.36576 0.37357 Eigenvalues --- 0.38619 0.39485 0.39733 0.40564 0.41031 Eigenvalues --- 0.41614 0.43333 0.43561 0.44666 0.44810 Eigenvalues --- 0.45029 0.45375 0.46449 0.47202 0.47726 Eigenvalues --- 0.48051 0.48682 0.49256 0.49776 0.50898 Eigenvalues --- 0.51761 0.54172 0.54405 0.55198 0.58738 Eigenvalues --- 0.59651 0.65226 1.25818 Eigenvalue 1 is 6.35D-07 Eigenvector: D36 D38 D37 D30 D33 1 -0.29449 -0.27878 -0.26472 -0.26096 -0.25686 D32 D35 D31 D34 D62 1 -0.24525 -0.24116 -0.23119 -0.22710 0.17086 En-DIIS/RFO-DIIS IScMMF= 0 using points: 153 152 151 150 149 RFO step: Lambda=-3.98860973D-10. DidBck=T Rises=F RFO-DIIS coefs: 0.04410 0.75142 0.03051 0.05230 0.12168 Iteration 1 RMS(Cart)= 0.00005417 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27539 0.00000 0.00000 0.00000 0.00000 3.27539 R2 3.24657 0.00000 0.00000 0.00000 0.00000 3.24657 R3 2.55986 0.00000 0.00000 0.00000 0.00000 2.55986 R4 2.54147 0.00000 0.00000 0.00000 0.00000 2.54146 R5 2.65407 0.00000 0.00000 0.00000 0.00000 2.65406 R6 1.84110 0.00000 0.00000 0.00000 0.00000 1.84110 R7 2.55560 -0.00001 -0.00001 0.00000 -0.00001 2.55558 R8 2.54013 0.00000 0.00000 0.00000 0.00000 2.54013 R9 2.73569 0.00000 -0.00001 0.00000 -0.00001 2.73568 R10 2.49454 0.00000 0.00000 0.00000 0.00000 2.49454 R11 2.56897 0.00000 0.00000 0.00000 0.00000 2.56897 R12 2.49730 0.00000 0.00000 0.00000 0.00000 2.49730 R13 2.46221 0.00000 0.00001 0.00000 0.00001 2.46222 R14 2.60716 0.00000 0.00000 0.00000 0.00000 2.60716 R15 2.19181 0.00001 0.00000 0.00000 0.00000 2.19181 R16 2.04248 0.00000 0.00000 0.00000 0.00000 2.04249 R17 2.04180 0.00000 0.00001 0.00000 0.00001 2.04181 R18 2.93578 0.00000 0.00001 0.00000 0.00001 2.93579 R19 2.06050 0.00000 0.00000 0.00000 0.00000 2.06050 R20 2.06040 0.00000 0.00000 0.00000 0.00000 2.06040 R21 2.95523 0.00000 0.00000 0.00000 0.00000 2.95522 R22 2.88412 0.00000 0.00001 0.00000 0.00001 2.88413 R23 2.90170 0.00000 0.00000 0.00000 0.00000 2.90171 R24 2.84683 0.00000 0.00001 0.00000 0.00001 2.84683 R25 2.06379 0.00000 0.00000 0.00000 0.00000 2.06379 R26 2.06364 0.00000 0.00000 0.00000 0.00000 2.06364 R27 2.06424 0.00000 0.00000 0.00000 0.00000 2.06424 R28 2.06411 0.00000 0.00000 0.00000 0.00000 2.06410 R29 2.58136 0.00000 0.00000 0.00000 0.00000 2.58135 R30 2.04049 0.00000 0.00000 0.00000 0.00000 2.04049 R31 2.78674 0.00000 0.00000 0.00000 0.00000 2.78674 R32 2.71259 0.00000 -0.00001 0.00000 -0.00001 2.71259 R33 2.64609 0.00000 0.00000 0.00000 0.00000 2.64609 R34 2.64535 0.00000 0.00000 0.00000 0.00000 2.64535 R35 2.61840 0.00000 0.00000 0.00000 0.00000 2.61841 R36 2.04922 0.00000 0.00000 0.00000 0.00000 2.04922 R37 2.64502 0.00000 0.00001 0.00000 0.00001 2.64503 R38 2.04820 0.00000 0.00000 0.00000 0.00000 2.04820 R39 2.64399 0.00000 0.00000 0.00000 0.00000 2.64400 R40 2.61939 0.00000 0.00000 0.00000 0.00000 2.61939 R41 2.04843 0.00000 0.00000 0.00000 0.00000 2.04843 R42 2.04765 0.00000 0.00000 0.00000 0.00000 2.04765 R43 2.63380 0.00000 0.00000 0.00000 0.00000 2.63380 R44 2.63594 0.00000 0.00001 0.00000 0.00001 2.63594 R45 2.61785 0.00000 0.00000 0.00000 0.00000 2.61785 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61717 0.00000 0.00000 0.00000 0.00000 2.61717 R48 2.62747 0.00000 0.00000 0.00000 0.00000 2.62747 R49 2.04688 0.00000 0.00000 0.00000 0.00000 2.04688 R50 2.61597 0.00000 0.00000 0.00000 0.00000 2.61597 R51 2.04730 0.00000 0.00000 0.00000 0.00000 2.04730 A1 1.56333 0.00000 0.00000 0.00000 0.00000 1.56333 A2 1.86064 0.00000 -0.00001 0.00000 -0.00001 1.86063 A3 1.91279 0.00000 0.00000 0.00000 0.00000 1.91279 A4 2.11298 0.00000 0.00000 0.00000 0.00000 2.11298 A5 2.25554 0.00000 0.00000 0.00000 0.00000 2.25553 A6 1.78837 0.00000 0.00000 0.00000 0.00000 1.78838 A7 1.78572 0.00000 -0.00001 0.00000 -0.00001 1.78572 A8 1.95766 0.00000 0.00000 0.00000 0.00000 1.95767 A9 2.00893 0.00000 0.00000 0.00000 0.00000 2.00893 A10 2.12277 0.00000 -0.00001 0.00000 -0.00001 2.12277 A11 2.15146 0.00000 0.00000 0.00000 0.00000 2.15146 A12 1.92894 0.00000 0.00000 0.00000 0.00000 1.92894 A13 2.14437 0.00000 0.00000 0.00000 0.00000 2.14437 A14 2.20985 0.00000 0.00000 0.00000 0.00000 2.20985 A15 1.95450 0.00000 -0.00001 0.00000 -0.00001 1.95449 A16 1.90064 0.00000 0.00000 0.00000 0.00000 1.90065 A17 1.86026 0.00000 0.00002 0.00000 0.00002 1.86028 A18 1.93134 0.00000 -0.00001 0.00000 -0.00001 1.93134 A19 1.91787 0.00000 0.00000 0.00000 0.00000 1.91787 A20 1.89710 0.00000 -0.00001 0.00000 -0.00001 1.89709 A21 1.91354 0.00000 0.00000 0.00000 0.00000 1.91354 A22 1.92945 0.00000 0.00000 0.00000 0.00000 1.92945 A23 1.86963 0.00000 0.00001 0.00000 0.00001 1.86964 A24 1.91501 0.00000 0.00000 0.00000 0.00000 1.91501 A25 1.90810 0.00000 -0.00001 0.00000 -0.00001 1.90809 A26 1.92755 0.00000 -0.00001 0.00000 -0.00001 1.92754 A27 1.94412 0.00000 0.00000 0.00000 0.00000 1.94412 A28 1.92662 0.00000 0.00001 0.00000 0.00001 1.92663 A29 1.88490 0.00000 0.00000 0.00000 0.00000 1.88490 A30 1.91484 0.00000 -0.00001 0.00000 0.00000 1.91484 A31 1.90223 0.00000 0.00000 0.00000 0.00000 1.90222 A32 1.88994 0.00000 0.00001 0.00000 0.00001 1.88995 A33 1.92284 0.00000 0.00001 0.00000 0.00001 1.92285 A34 1.92531 0.00000 0.00000 0.00000 0.00000 1.92531 A35 1.92878 0.00000 -0.00001 0.00000 -0.00001 1.92877 A36 1.89866 0.00000 0.00000 0.00000 0.00000 1.89867 A37 1.89667 0.00000 0.00000 0.00000 0.00000 1.89667 A38 1.89082 0.00000 0.00000 0.00000 0.00000 1.89083 A39 1.98478 0.00000 0.00000 0.00000 0.00000 1.98477 A40 2.14638 0.00000 0.00001 0.00000 0.00001 2.14639 A41 2.15194 0.00000 -0.00001 0.00000 -0.00001 2.15193 A42 1.92595 0.00000 0.00000 0.00000 0.00000 1.92595 A43 2.10974 0.00000 0.00000 0.00000 0.00000 2.10973 A44 2.24729 0.00000 0.00000 0.00000 0.00000 2.24729 A45 1.99295 0.00000 0.00000 0.00000 0.00000 1.99295 A46 2.08175 0.00000 0.00000 0.00000 0.00000 2.08175 A47 2.20844 0.00000 0.00000 0.00000 0.00000 2.20844 A48 2.11336 0.00000 0.00000 0.00000 0.00000 2.11336 A49 2.09043 0.00000 0.00000 0.00000 0.00000 2.09043 A50 2.07939 0.00000 0.00000 0.00000 0.00000 2.07939 A51 2.10631 0.00000 0.00000 0.00000 0.00000 2.10631 A52 2.10029 0.00000 0.00000 0.00000 0.00000 2.10029 A53 2.07645 0.00000 0.00000 0.00000 0.00000 2.07645 A54 2.08794 0.00000 0.00000 0.00000 0.00000 2.08794 A55 2.09921 0.00000 0.00000 0.00000 0.00000 2.09922 A56 2.09599 0.00000 0.00000 0.00000 0.00000 2.09599 A57 2.09185 0.00000 0.00000 0.00000 0.00000 2.09185 A58 2.09286 0.00000 0.00000 0.00000 0.00000 2.09286 A59 2.09847 0.00000 0.00000 0.00000 0.00000 2.09847 A60 2.08788 0.00000 0.00000 0.00000 0.00000 2.08788 A61 2.09571 0.00000 0.00000 0.00000 0.00000 2.09572 A62 2.09958 0.00000 0.00000 0.00000 0.00000 2.09958 A63 2.10633 0.00000 0.00000 0.00000 0.00000 2.10633 A64 2.08526 0.00000 0.00000 0.00000 0.00000 2.08526 A65 2.09158 0.00000 0.00000 0.00000 0.00000 2.09157 A66 2.09924 0.00000 0.00000 0.00000 0.00000 2.09924 A67 2.13976 0.00000 0.00000 0.00000 0.00000 2.13976 A68 2.04377 0.00000 0.00000 0.00000 0.00000 2.04377 A69 2.09303 0.00000 0.00000 0.00000 0.00000 2.09304 A70 2.08884 0.00000 0.00000 0.00000 0.00000 2.08884 A71 2.10130 0.00000 0.00000 0.00000 0.00000 2.10130 A72 2.06891 0.00000 0.00000 0.00000 0.00000 2.06891 A73 2.07603 0.00000 0.00000 0.00000 0.00001 2.07603 A74 2.13825 0.00000 0.00000 0.00000 0.00000 2.13824 A75 2.06201 0.00000 0.00000 0.00000 0.00000 2.06201 A76 2.10255 0.00000 0.00000 0.00000 0.00000 2.10255 A77 2.11863 0.00000 0.00000 0.00000 0.00000 2.11863 A78 2.08163 0.00000 0.00000 0.00000 0.00000 2.08163 A79 2.11828 0.00000 0.00000 0.00000 0.00000 2.11828 A80 2.08327 0.00000 0.00000 0.00000 0.00000 2.08327 A81 2.08377 0.00000 0.00000 0.00000 0.00000 2.08377 A82 2.05169 0.00000 0.00000 0.00000 0.00000 2.05169 A83 2.14768 0.00000 0.00000 0.00000 0.00000 2.14768 A84 3.14148 0.00000 0.00002 0.00000 0.00002 3.14150 A85 3.14188 0.00000 0.00001 0.00000 0.00001 3.14189 D1 0.00025 0.00000 0.00000 0.00000 0.00000 0.00025 D2 3.12763 0.00000 -0.00001 0.00000 -0.00001 3.12762 D3 0.00808 0.00000 -0.00001 0.00000 -0.00001 0.00807 D4 -3.11309 0.00000 0.00000 0.00000 0.00000 -3.11309 D5 1.26435 0.00000 0.00000 0.00000 0.00000 1.26435 D6 -0.84909 0.00000 -0.00001 0.00000 0.00000 -0.84909 D7 -2.95012 0.00000 0.00000 0.00000 0.00000 -2.95012 D8 0.00507 0.00000 0.00001 0.00000 0.00001 0.00508 D9 3.08671 0.00000 -0.00004 0.00000 -0.00004 3.08667 D10 -0.00608 0.00000 0.00000 0.00000 -0.00001 -0.00609 D11 -3.14017 0.00000 0.00001 0.00000 0.00002 -3.14016 D12 -3.08136 0.00000 0.00005 0.00000 0.00005 -3.08131 D13 0.06774 0.00000 0.00007 0.00000 0.00007 0.06781 D14 -1.58272 0.00000 0.00005 -0.00001 0.00005 -1.58267 D15 2.55882 0.00000 0.00007 -0.00001 0.00006 2.55889 D16 0.51512 0.00000 0.00007 -0.00001 0.00006 0.51518 D17 1.48592 0.00000 0.00000 -0.00001 -0.00001 1.48591 D18 -0.65572 0.00000 0.00001 -0.00001 0.00001 -0.65571 D19 -2.69942 0.00000 0.00001 -0.00001 0.00000 -2.69942 D20 -0.00261 0.00000 -0.00001 0.00000 -0.00001 -0.00262 D21 3.13201 0.00000 -0.00001 0.00000 -0.00001 3.13199 D22 -0.00086 0.00000 0.00000 0.00000 0.00000 -0.00086 D23 -3.13535 0.00000 0.00001 0.00000 0.00001 -3.13534 D24 0.00412 0.00000 0.00000 0.00000 0.00000 0.00412 D25 3.13786 0.00000 -0.00002 0.00000 -0.00002 3.13784 D26 -0.00853 0.00000 0.00001 0.00000 0.00001 -0.00852 D27 -3.13586 0.00000 0.00002 0.00000 0.00002 -3.13584 D28 0.01517 0.00000 -0.00002 0.00000 -0.00002 0.01515 D29 -3.13629 0.00000 0.00000 0.00000 -0.00001 -3.13630 D30 0.95267 0.00000 -0.00003 0.00001 -0.00003 0.95265 D31 3.07481 0.00000 -0.00003 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2.04342 0.00000 0.00002 0.00000 0.00002 2.04344 D51 -1.06627 0.00000 0.00001 0.00000 0.00002 -1.06625 D52 -2.13106 0.00000 0.00001 0.00000 0.00002 -2.13105 D53 1.04243 0.00000 0.00001 0.00000 0.00001 1.04244 D54 1.00704 0.00000 0.00000 -0.00001 -0.00001 1.00703 D55 3.10351 0.00000 0.00001 -0.00001 0.00000 3.10350 D56 -1.08917 0.00000 0.00000 -0.00001 0.00000 -1.08917 D57 -1.13155 0.00000 0.00000 -0.00001 -0.00001 -1.13155 D58 0.96492 0.00000 0.00000 -0.00001 0.00000 0.96492 D59 3.05543 0.00000 0.00000 -0.00001 0.00000 3.05543 D60 3.08501 0.00000 -0.00001 -0.00001 -0.00002 3.08500 D61 -1.10171 0.00000 0.00000 -0.00001 -0.00001 -1.10172 D62 0.98880 0.00000 0.00000 -0.00001 -0.00001 0.98879 D63 2.36962 0.00000 0.00006 -0.00001 0.00006 2.36968 D64 -0.78754 0.00000 0.00005 0.00000 0.00004 -0.78750 D65 -1.76462 0.00000 0.00006 -0.00001 0.00005 -1.76457 D66 1.36140 0.00000 0.00004 -0.00001 0.00004 1.36144 D67 0.30960 0.00000 0.00006 -0.00001 0.00005 0.30965 D68 -2.84757 0.00000 0.00004 0.00000 0.00004 -2.84753 D69 -0.01468 0.00000 0.00002 0.00000 0.00002 -0.01466 D70 3.13763 0.00000 0.00000 0.00000 0.00000 3.13764 D71 3.10444 0.00000 0.00001 0.00000 0.00001 3.10445 D72 -0.02644 0.00000 0.00000 0.00000 0.00000 -0.02644 D73 2.83200 0.00000 -0.00002 -0.00002 -0.00004 2.83196 D74 -0.30738 0.00000 -0.00001 -0.00001 -0.00003 -0.30741 D75 -0.32080 0.00000 -0.00001 -0.00002 -0.00002 -0.32082 D76 2.82300 0.00000 0.00000 -0.00001 -0.00001 2.82299 D77 3.13260 0.00000 -0.00001 0.00000 -0.00001 3.13259 D78 -0.02755 0.00000 0.00000 0.00000 0.00000 -0.02754 D79 -0.01118 0.00000 -0.00002 0.00000 -0.00002 -0.01121 D80 3.11185 0.00000 -0.00001 0.00000 -0.00001 3.11185 D81 -3.13622 0.00000 -0.00001 0.00000 -0.00001 -3.13623 D82 -0.00117 0.00000 0.00002 0.00000 0.00002 -0.00115 D83 0.00754 0.00000 0.00000 0.00000 0.00000 0.00753 D84 -3.14060 0.00000 0.00003 0.00000 0.00003 -3.14057 D85 0.00725 0.00000 0.00003 0.00000 0.00003 0.00728 D86 3.13920 0.00000 0.00001 0.00000 0.00001 3.13921 D87 -3.11604 0.00000 0.00001 0.00000 0.00001 -3.11603 D88 0.01591 0.00000 -0.00001 0.00000 -0.00001 0.01590 D89 3.13798 0.00000 0.00000 0.00000 -0.00001 3.13797 D90 0.00041 0.00000 -0.00001 0.00000 -0.00001 0.00040 D91 0.00601 0.00000 0.00001 0.00000 0.00001 0.00603 D92 -3.13156 0.00000 0.00001 0.00000 0.00001 -3.13155 D93 -3.14157 0.00000 -0.00002 0.00000 -0.00001 -3.14158 D94 0.00319 0.00000 -0.00002 0.00000 -0.00002 0.00317 D95 -0.00400 0.00000 -0.00001 0.00000 -0.00001 -0.00401 D96 3.14076 0.00000 -0.00002 0.00000 -0.00002 3.14074 D97 -0.00003 0.00000 0.00002 0.00000 0.00002 -0.00001 D98 -3.13506 0.00000 -0.00001 0.00000 -0.00001 -3.13507 D99 3.13838 0.00000 0.00002 0.00000 0.00002 3.13841 D100 0.00335 0.00000 -0.00001 0.00000 -0.00001 0.00335 D101 -3.10964 0.00000 -0.00002 0.00000 -0.00001 -3.10965 D102 0.02722 0.00000 -0.00002 0.00000 -0.00002 0.02720 D103 0.00177 0.00000 -0.00001 0.00000 -0.00001 0.00176 D104 3.13862 0.00000 -0.00001 0.00000 -0.00001 3.13861 D105 -0.02217 0.00000 0.00002 0.00000 0.00002 -0.02215 D106 3.10870 0.00000 0.00002 0.00000 0.00002 3.10871 D107 -3.13281 0.00000 0.00002 0.00000 0.00001 -3.13280 D108 -0.00195 0.00000 0.00001 0.00000 0.00001 -0.00194 D109 3.13919 0.00000 -0.00002 0.00000 -0.00002 3.13917 D110 -0.00042 0.00000 -0.00001 0.00000 -0.00001 -0.00043 D111 0.00237 0.00000 -0.00002 0.00000 -0.00002 0.00235 D112 -3.13725 0.00000 0.00000 0.00000 0.00000 -3.13725 D113 -3.14046 0.00000 0.00003 0.00000 0.00003 -3.14042 D114 0.00061 0.00000 0.00001 0.00000 0.00001 0.00062 D115 -0.00085 0.00000 0.00002 0.00000 0.00002 -0.00083 D116 3.14022 0.00000 0.00000 0.00000 -0.00001 3.14022 D117 0.00070 0.00000 -0.00001 0.00000 -0.00001 0.00069 D118 3.14118 0.00000 -0.00002 0.00000 -0.00002 3.14116 D119 -3.14036 0.00000 0.00001 0.00000 0.00001 -3.14035 D120 0.00011 0.00000 0.00001 0.00000 0.00001 0.00012 D121 3.13177 0.00000 0.00000 0.00000 -0.00001 3.13176 D122 0.00072 0.00000 0.00000 0.00000 0.00000 0.00072 D123 -0.00873 0.00000 0.00000 0.00000 0.00000 -0.00873 D124 -3.13978 0.00000 0.00000 0.00000 0.00000 -3.13978 Item Value Threshold Converged? Maximum Force 0.000006 0.000002 NO RMS Force 0.000001 0.000001 YES Maximum Displacement 0.000344 0.000006 NO RMS Displacement 0.000054 0.000004 NO Predicted change in Energy=-6.598418D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992907 7.927681 6.677242 2 9 0 -2.007019 10.812347 2.835658 3 9 0 2.412029 9.469444 -0.000113 4 8 0 1.072981 8.393428 4.471209 5 7 0 1.117256 11.169693 5.084436 6 7 0 2.151766 10.906549 5.914745 7 7 0 2.699662 12.550842 4.462364 8 7 0 -0.511389 7.358183 6.486226 9 7 0 3.789818 4.281917 11.978587 10 6 0 3.071515 11.759321 5.503180 11 6 0 1.464077 12.145302 4.227279 12 6 0 -0.104885 10.396138 5.145314 13 6 0 -0.064486 9.169021 4.193431 14 6 0 -1.365203 8.319447 4.372161 15 6 0 -1.373772 7.104247 3.433531 16 6 0 -1.499389 7.859306 5.800358 17 6 0 -2.209268 7.235648 8.040535 18 6 0 -0.890951 7.007095 7.765327 19 6 0 2.997866 4.744262 11.268431 20 6 0 0.109682 6.428970 8.681393 21 6 0 -0.108394 6.398454 10.064218 22 6 0 0.832830 5.843615 10.916359 23 6 0 2.017518 5.316180 10.389618 24 6 0 2.251284 5.348925 9.010531 25 6 0 1.300597 5.902590 8.167335 26 6 0 0.062454 9.652385 2.751354 27 6 0 1.187976 9.325455 1.997131 28 6 0 1.313254 9.799681 0.701564 29 6 0 0.352939 10.600276 0.105807 30 6 0 -0.775599 10.932589 0.846865 31 6 0 -0.899267 10.457752 2.141295 32 1 0 4.042590 11.816651 5.974278 33 1 0 0.794610 12.524696 3.468791 34 1 0 0.904674 7.946521 5.320412 35 1 0 -2.219801 8.957042 4.135847 36 1 0 -2.757785 7.022027 8.945752 37 1 0 -1.011569 6.825576 10.485834 38 1 0 0.658247 5.825462 11.985913 39 1 0 3.170002 4.940432 8.605431 40 1 0 1.475414 5.924257 7.098181 41 1 0 1.961284 8.705429 2.430137 42 1 0 0.485443 10.953816 -0.909423 43 1 0 -1.558923 11.555869 0.432556 44 1 0 -0.946213 11.045167 4.900710 45 1 0 -0.210278 10.061434 6.177617 46 1 0 -0.494594 6.482333 3.614647 47 1 0 -2.270376 6.502887 3.599943 48 1 0 -1.365061 7.426662 2.389960 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.904186 0.000000 3 F 8.727969 5.419683 0.000000 4 O 4.649188 4.244124 4.789946 0.000000 5 N 5.471848 3.865978 5.515426 2.843528 0.000000 6 N 5.993557 5.175436 6.092499 3.092467 1.352357 7 N 7.660591 5.274598 5.430603 4.464332 2.190561 8 N 2.553184 5.243548 7.421347 2.764462 4.375512 9 N 9.348861 12.642902 13.126233 8.980337 10.105116 10 C 7.268914 5.814115 5.997057 4.048251 2.083779 11 C 6.607220 3.970124 5.092119 3.780081 1.344178 12 C 4.096433 3.020902 5.802502 2.419221 1.447660 13 C 4.035579 2.884007 4.879466 1.404470 2.488593 14 C 2.848912 2.997886 5.891244 2.441316 3.846276 15 C 3.717701 3.808997 5.631728 2.953873 5.045647 16 C 1.733262 4.215161 7.178941 2.944318 4.279958 17 C 1.718012 6.318577 9.539300 4.985348 5.939780 18 C 2.539611 6.326703 8.790614 4.078009 5.342967 19 C 8.191614 11.531790 12.233178 7.951341 9.113982 20 C 3.986077 7.607037 9.482290 4.744753 6.035541 21 C 4.704313 8.679822 10.820087 6.054529 7.004654 22 C 6.078627 9.902058 11.610764 6.935356 7.903121 23 C 6.760624 10.171876 11.196060 6.737149 7.951041 24 C 6.292516 9.279610 9.909401 5.591318 7.112073 25 C 4.975495 7.966982 8.981366 4.462895 6.105756 26 C 5.265210 2.373886 3.622781 2.358821 2.976256 27 C 6.429386 3.622425 2.346917 2.646311 3.596897 28 C 7.599746 4.074808 1.344884 4.030571 4.596185 29 C 7.843547 3.614757 2.351563 4.944227 5.069040 30 C 6.923817 2.342254 3.608204 4.795879 4.647163 31 C 5.599947 1.354619 4.065349 3.685064 3.638035 32 H 8.069478 6.888928 6.622798 4.774542 3.125373 33 H 6.765501 3.343968 4.897336 4.260247 2.133177 34 H 4.127043 4.781727 5.735800 0.974268 3.238782 35 H 2.848854 2.275505 6.230776 3.357460 4.114802 36 H 2.453900 7.229344 10.618160 6.047895 6.865044 37 H 4.432347 8.683918 11.343109 6.555853 7.251093 38 H 6.777333 10.756385 12.649869 7.952184 8.740817 39 H 7.114985 9.724773 9.754069 5.780352 7.444117 40 H 4.914955 7.361376 7.989454 3.627635 5.630102 41 H 6.571668 4.511206 2.587083 2.247756 3.718910 42 H 8.877719 4.500890 2.596524 5.987653 6.030931 43 H 7.363163 2.555096 4.506531 5.765298 5.380618 44 H 4.130829 2.333228 6.146443 3.360555 2.075371 45 H 3.541970 3.867924 6.737306 2.709395 2.045881 46 H 4.208336 4.652233 5.517044 2.615966 5.170076 47 H 3.467256 4.384625 6.609521 3.938437 5.954733 48 H 4.613209 3.474711 4.914449 3.348176 5.237593 6 7 8 9 10 6 N 0.000000 7 N 2.261260 0.000000 8 N 4.473242 6.431996 0.000000 9 N 9.129028 11.227518 7.624292 0.000000 10 C 1.320054 1.359439 5.759652 9.917582 0.000000 11 C 2.203398 1.321514 5.649939 11.283823 2.088243 12 C 2.438241 3.602034 3.345514 9.962230 3.475032 13 C 3.300561 4.376020 2.955633 9.967352 4.273125 14 C 4.630522 5.868217 2.474327 10.036613 5.726814 15 C 5.748334 6.878718 3.182316 10.375268 6.761193 16 C 4.757070 6.436829 1.302951 8.885040 6.015945 17 C 6.083841 8.071691 2.305143 7.760272 7.401923 18 C 5.280959 7.384795 1.379648 6.862052 6.588027 19 C 8.206804 10.361186 6.482048 1.159859 9.080452 20 C 5.645632 7.873088 2.463315 5.387460 6.876491 21 C 6.530650 8.781676 3.726327 4.831210 7.723587 22 C 7.238027 9.493471 4.871028 3.508704 8.325250 23 C 7.162035 9.377526 5.079530 2.595297 8.154892 24 C 6.362467 8.529623 4.247540 3.509266 7.353059 25 C 5.553221 7.738440 2.868479 4.832022 6.673468 26 C 3.993143 4.275918 4.420625 11.308271 4.589789 27 C 4.333180 4.331939 5.187483 11.482000 4.665169 28 C 5.394952 4.861546 6.538543 12.796497 5.476055 29 C 6.088789 5.318967 7.208882 13.881524 6.153509 30 C 5.852653 5.269537 6.681959 13.747353 6.096313 31 C 4.873310 4.766621 5.351280 12.526004 5.363157 32 H 2.099296 2.151366 6.393649 9.637834 1.080837 33 H 3.231557 2.148743 6.124002 12.220119 3.147830 34 H 3.266533 5.015775 1.926265 8.129248 4.389310 35 H 5.106433 6.101076 3.316519 10.930731 6.141693 36 H 6.955588 8.969520 3.347919 7.718640 8.262808 37 H 6.896078 9.101324 4.065798 5.634876 8.114201 38 H 8.056496 10.295722 5.827851 3.491320 9.113747 39 H 6.623531 8.677820 4.887657 3.492276 7.492057 40 H 5.165386 7.235879 2.525474 5.645539 6.256160 41 H 4.125980 4.411616 4.937717 10.681006 4.472411 42 H 7.024822 6.025724 8.283590 14.884016 6.961183 43 H 6.651708 5.946837 7.440754 14.657088 6.869757 44 H 3.262661 3.968830 4.036928 10.875104 4.124939 45 H 2.522415 4.196070 2.737420 9.113442 3.756042 46 H 5.645119 6.910044 3.002227 9.651607 6.643064 47 H 6.656267 7.875456 3.486574 10.576404 7.732284 48 H 6.074685 6.861053 4.184835 11.331547 6.938824 11 12 13 14 15 11 C 0.000000 12 C 2.522697 0.000000 13 C 3.346027 1.553554 0.000000 14 C 4.760566 2.549277 1.563837 0.000000 15 C 5.839149 3.921329 2.560267 1.535516 0.000000 16 C 5.443020 2.968037 2.521213 1.506480 2.487521 17 C 7.220740 4.774875 4.810222 3.917146 4.683994 18 C 6.668216 4.355225 4.256220 3.668890 4.359702 19 C 10.329846 8.891757 8.888877 8.909369 9.277198 20 C 7.372243 5.318676 5.261180 4.931396 5.495151 21 C 8.340791 6.338542 6.491851 6.137532 6.787145 22 C 9.211596 7.410110 7.553891 7.334004 7.902594 23 C 9.215076 7.603506 7.587613 7.528094 7.942618 24 C 8.348050 6.779808 6.569656 6.589192 6.879325 25 C 7.383916 5.594638 5.322118 5.229821 5.568225 26 C 3.218312 2.512412 1.526217 2.538099 3.003518 27 C 3.605736 3.567759 2.533153 3.629262 3.682331 28 C 4.237376 4.702530 3.806446 4.778965 4.684989 29 C 4.539633 5.064376 4.351023 5.133807 5.126159 30 C 4.232496 4.383412 3.849072 4.427625 4.658847 31 C 3.575549 3.107888 2.562996 3.125094 3.625055 32 H 3.131892 4.461679 5.200907 6.636373 7.615715 33 H 1.080477 2.854922 3.538885 4.813003 5.838184 34 H 4.374658 2.655276 1.924543 2.488091 3.075884 35 H 4.872814 2.750071 2.166479 1.092112 2.154498 36 H 8.144694 5.732873 5.869242 4.953818 5.683910 37 H 8.578917 6.487846 6.781079 6.303467 7.067094 38 H 10.039230 8.262400 8.510260 8.263385 8.882997 39 H 8.601660 7.243068 6.914378 7.064446 7.216407 40 H 6.851540 5.129206 4.619238 4.608386 4.789561 41 H 3.912757 3.807852 2.725412 3.871171 3.833169 42 H 5.363121 6.108954 5.433878 6.185461 6.094023 43 H 4.887319 5.066487 4.698357 5.102200 5.371878 44 H 2.733734 1.090368 2.190345 2.807930 4.226852 45 H 3.309047 1.090314 2.180517 2.761891 4.198652 46 H 6.023365 4.220508 2.781776 2.169511 1.092032 47 H 6.795332 4.715393 3.510904 2.171532 1.092349 48 H 5.800459 4.242383 2.824857 2.173980 1.092277 16 17 18 19 20 16 C 0.000000 17 C 2.431310 0.000000 18 C 2.226558 1.365993 0.000000 19 C 7.734896 6.613665 5.702197 0.000000 20 C 3.596572 2.537510 1.474677 4.227602 0.000000 21 C 4.716934 3.034776 2.503546 3.719587 1.400248 22 C 5.972915 4.411631 3.775462 2.453551 2.420879 23 C 6.316442 5.202718 4.266767 1.435438 2.792164 24 C 5.538481 4.939347 3.764798 2.453796 2.421010 25 C 4.155868 3.756631 2.486851 3.720113 1.399861 26 C 3.866641 6.243138 5.748605 10.258992 6.749666 27 C 4.882219 7.240945 6.555060 10.498574 7.364217 28 C 6.137892 8.534806 7.909096 11.834436 8.745739 29 C 6.585739 8.991415 8.551401 12.879935 9.539373 30 C 5.874184 8.214114 7.955371 12.694230 9.079985 31 C 4.527782 6.848291 6.598245 11.451473 7.747383 32 H 6.812075 8.021268 7.118955 8.895965 7.198843 33 H 5.697763 7.609084 7.193418 11.234941 8.049734 34 H 2.453054 4.195360 3.175594 7.072118 3.772421 35 H 2.120050 4.267305 4.329117 9.790062 5.699089 36 H 3.489713 1.079779 2.208777 6.611397 2.940063 37 H 4.822888 2.753567 2.729223 4.584746 2.161135 38 H 6.859520 5.077133 4.648616 2.675367 3.403675 39 H 6.179925 5.875685 4.633380 2.675759 3.403979 40 H 3.778651 4.023016 2.686504 4.593608 2.150934 41 H 4.904139 7.143552 6.283617 9.740678 6.905715 42 H 7.650929 10.059224 9.629244 13.898596 10.611275 43 H 6.517777 8.773175 8.654886 13.585967 9.854574 44 H 3.356350 5.095708 4.951274 9.788005 6.059517 45 H 2.579438 3.930838 3.509006 8.030000 4.423354 46 H 2.771823 4.805838 4.202454 8.590610 5.102932 47 H 2.697429 4.501059 4.416725 9.468519 5.611708 48 H 3.440355 5.716482 5.412521 10.249764 6.538531 21 22 23 24 25 21 C 0.000000 22 C 1.385601 0.000000 23 C 2.407634 1.399689 0.000000 24 C 2.789237 2.426707 1.399143 0.000000 25 C 2.414395 2.789160 2.407571 1.386121 0.000000 26 C 8.005950 9.042538 8.998224 7.904938 6.702746 27 C 8.679044 9.581334 9.337895 8.132109 7.056919 28 C 10.062243 10.964638 10.698419 9.472490 8.421711 29 C 10.818415 11.820497 11.681151 10.510686 9.378409 30 C 10.293841 11.396465 11.419707 10.343344 9.121445 31 C 8.937343 10.064400 10.147819 9.122088 7.867786 32 H 7.957081 8.390701 8.114941 7.366077 6.877801 33 H 9.046874 10.005227 10.067575 9.182836 8.135394 34 H 5.091809 5.978461 5.818416 4.709336 3.526951 35 H 6.793379 8.061471 8.385726 7.534696 6.162448 36 H 2.942633 4.261979 5.272399 5.281500 4.281301 37 H 1.084398 2.133403 3.385691 3.873400 3.401977 38 H 2.146851 1.083862 2.157578 3.408482 3.872996 39 H 3.873211 3.408592 2.157019 1.083981 2.147638 40 H 3.395686 3.872712 3.390751 2.142444 1.083569 41 H 8.239230 9.026591 8.651215 7.392686 6.419335 42 H 11.896418 12.887355 12.720005 11.529895 10.419544 43 H 11.021429 12.176224 12.282823 11.252799 9.998161 44 H 6.996836 8.149182 8.469540 7.717629 6.493466 45 H 5.341673 6.429132 6.724691 6.024320 4.851567 46 H 6.461669 7.448826 7.319212 6.159548 4.928061 47 H 6.817033 7.974614 8.117512 7.145033 5.828660 48 H 7.844149 8.946298 8.938150 7.824762 6.542675 26 27 28 29 30 26 C 0.000000 27 C 1.393749 0.000000 28 C 2.405792 1.385308 0.000000 29 C 2.825208 2.428901 1.384949 0.000000 30 C 2.443018 2.785968 2.380735 1.390395 0.000000 31 C 1.394882 2.378962 2.720502 2.394065 1.384310 32 H 5.559925 5.492957 6.270483 7.037901 7.091324 33 H 3.049744 3.543397 3.918194 3.899760 3.445991 34 H 3.196774 3.609144 4.993486 5.876984 5.634940 35 H 2.758444 4.040146 4.998682 5.055733 4.099502 36 H 7.296786 8.316137 9.604965 10.031206 9.209426 37 H 8.304610 9.118414 10.487232 11.129025 10.480122 38 H 10.013860 10.597469 11.981652 12.807381 12.337628 39 H 8.132009 8.174747 9.462079 10.593078 10.567358 40 H 5.898330 6.137710 7.480770 8.486366 8.320421 41 H 2.146034 1.081634 2.145995 3.402900 3.867495 42 H 3.908188 3.404874 2.147691 1.083161 2.162226 43 H 3.410123 3.868861 3.377270 2.162207 1.083386 44 H 2.752632 3.992862 4.928413 4.987667 4.058996 45 H 3.461355 4.469144 5.690064 6.121638 5.430969 46 H 3.332388 3.678416 4.770657 5.476105 5.248272 47 H 4.010180 4.743005 5.666732 5.989939 5.425501 48 H 2.668754 3.205889 3.956674 4.270914 3.875582 31 32 33 34 35 31 C 0.000000 32 H 6.400025 0.000000 33 H 2.983910 4.162712 0.000000 34 H 4.434779 5.025133 4.939666 0.000000 35 H 2.823859 7.125639 4.718029 3.490944 0.000000 36 H 7.845950 8.835337 8.537914 5.235588 5.212378 37 H 9.101463 8.414837 9.218522 5.622285 6.806269 38 H 10.990927 9.137170 10.836960 6.999180 8.928241 39 H 9.422570 7.413958 9.463014 4.995962 8.072194 40 H 7.124774 6.524864 7.563185 2.752409 5.623861 41 H 3.367020 5.154850 4.126346 3.169552 4.522636 42 H 3.386795 7.796353 4.661760 6.930398 6.063019 43 H 2.135602 7.883885 3.961876 6.556511 4.572202 44 H 2.821636 5.160997 2.696268 3.633667 2.562676 45 H 4.113839 4.605325 3.796736 2.539837 3.070291 46 H 4.258930 7.389780 6.180087 2.647912 3.061401 47 H 4.432669 8.586448 6.758219 3.889092 2.512495 48 H 3.076736 7.833392 5.640745 3.742927 2.474018 36 37 38 39 40 36 H 0.000000 37 H 2.336603 0.000000 38 H 4.726905 2.457388 0.000000 39 H 6.291861 4.957340 4.303470 0.000000 40 H 4.747482 4.298098 4.956556 2.472113 0.000000 41 H 8.219288 8.790106 10.065038 7.332835 5.455422 42 H 11.095132 12.212095 13.878745 11.571520 9.507798 43 H 9.719439 11.124013 13.085621 11.529207 9.238658 44 H 5.985801 7.000202 8.945374 8.242328 6.075926 45 H 4.836357 5.447345 7.241139 6.598881 4.561274 46 H 5.816699 6.899152 8.475767 6.380803 4.040717 47 H 5.393028 7.007440 8.908436 7.556049 5.157850 48 H 6.714300 8.125850 9.936798 8.085803 5.700251 41 42 43 44 45 41 H 0.000000 42 H 4.287891 0.000000 43 H 4.950474 2.518493 0.000000 44 H 4.475673 5.984616 4.538792 0.000000 45 H 4.538507 7.176804 6.087521 1.771955 0.000000 46 H 3.518033 6.435980 6.082702 4.762077 4.411306 47 H 4.911882 6.909391 6.005925 4.906905 4.853006 48 H 3.563907 5.172147 4.573769 4.424125 4.756248 46 47 48 46 H 0.000000 47 H 1.775962 0.000000 48 H 1.774635 1.771162 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2319117 0.0729733 0.0655470 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.4769450726 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4344888464 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-13308.chk" B after Tr= 0.000018 -0.000013 0.000007 Rot= 1.000000 0.000000 0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 9.55D-15 for 3673. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 3662 3566. Iteration 1 A^-1*A deviation from unit magnitude is 9.55D-15 for 3673. Iteration 1 A^-1*A deviation from orthogonality is 2.04D-15 for 2967 914. Error on total polarization charges = 0.01037 SCF Done: E(RwB97XD) = -1794.99735037 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 0.000000036 0.000001895 0.000001308 2 9 0.000000311 0.000001901 0.000001338 3 9 -0.000001637 -0.000000581 -0.000000728 4 8 -0.000000182 -0.000000408 -0.000000382 5 7 0.000001568 -0.000000719 0.000000084 6 7 0.000001680 -0.000001112 -0.000000401 7 7 0.000001875 -0.000001454 -0.000000513 8 7 -0.000000465 0.000000267 -0.000000259 9 7 -0.000000276 -0.000003106 -0.000002016 10 6 0.000001828 -0.000001884 -0.000000677 11 6 0.000001733 -0.000000404 0.000000320 12 6 0.000001538 0.000000528 0.000000221 13 6 -0.000000432 0.000000695 0.000000586 14 6 -0.000000378 0.000001315 0.000000615 15 6 -0.000001860 0.000001189 0.000000381 16 6 -0.000000260 0.000001226 0.000000828 17 6 0.000000073 0.000001431 0.000000692 18 6 0.000000014 0.000000434 0.000000454 19 6 -0.000000105 -0.000002411 -0.000001677 20 6 -0.000000166 -0.000000145 -0.000000271 21 6 0.000000467 -0.000000583 0.000000249 22 6 0.000000342 -0.000000932 -0.000000822 23 6 0.000000348 -0.000001946 -0.000000829 24 6 -0.000000934 -0.000001649 -0.000001229 25 6 -0.000000043 -0.000001054 -0.000000898 26 6 -0.000000252 0.000000376 0.000000069 27 6 -0.000000810 -0.000000039 -0.000000226 28 6 -0.000001088 0.000000165 -0.000000108 29 6 -0.000000888 0.000000779 0.000000275 30 6 -0.000000186 0.000001347 0.000000634 31 6 -0.000000098 0.000001256 0.000000760 32 1 0.000002368 -0.000002424 -0.000000964 33 1 0.000001911 0.000000004 0.000000377 34 1 -0.000000413 -0.000000357 -0.000000214 35 1 -0.000000327 0.000001803 0.000001190 36 1 0.000000411 0.000001454 0.000000937 37 1 0.000001006 0.000000150 0.000000360 38 1 0.000000847 -0.000001105 -0.000000491 39 1 -0.000000953 -0.000002269 -0.000001685 40 1 -0.000001007 -0.000001014 -0.000000812 41 1 -0.000001073 -0.000000565 -0.000000515 42 1 -0.000000977 0.000000757 0.000000339 43 1 -0.000000154 0.000001880 0.000001227 44 1 0.000001298 0.000000840 0.000000823 45 1 0.000001186 0.000000275 0.000000417 46 1 -0.000002012 0.000000814 0.000000077 47 1 -0.000001994 0.000001925 0.000000716 48 1 -0.000001870 0.000001456 0.000000438 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003106 RMS 0.000001089 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000000424 RMS 0.000000090 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= -6.79D-10 DEPred=-6.60D-10 R= 1.03D+00 Trust test= 1.03D+00 RLast= 2.66D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 -1 0 -1 0 0 0 0 -1 -1 0 -1 0 -1 0 ITU= 0 -1 0 -1 0 -1 -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 ITU= 0 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 ITU= -1 0 -1 -1 -1 0 -1 -1 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 0 ITU= 0 -1 0 -1 -1 0 0 -1 -1 -1 -1 0 0 -1 0 -1 0 0 -1 0 Eigenvalues --- 0.00000 0.00006 0.00172 0.00366 0.00507 Eigenvalues --- 0.00650 0.00823 0.01080 0.01248 0.01519 Eigenvalues --- 0.01595 0.01654 0.01745 0.01822 0.01914 Eigenvalues --- 0.01964 0.02023 0.02088 0.02123 0.02151 Eigenvalues --- 0.02193 0.02230 0.02245 0.02301 0.02373 Eigenvalues --- 0.02407 0.02447 0.02630 0.02810 0.02834 Eigenvalues --- 0.03137 0.03477 0.03641 0.03955 0.04448 Eigenvalues --- 0.04624 0.04975 0.05152 0.05291 0.05425 Eigenvalues --- 0.05515 0.05996 0.06570 0.07191 0.07526 Eigenvalues --- 0.08264 0.08365 0.09029 0.09635 0.10450 Eigenvalues --- 0.11842 0.12188 0.13459 0.13886 0.14262 Eigenvalues --- 0.14612 0.14719 0.15216 0.15444 0.15554 Eigenvalues --- 0.15813 0.15868 0.16065 0.16200 0.16244 Eigenvalues --- 0.16790 0.18187 0.18949 0.19344 0.20308 Eigenvalues --- 0.21180 0.21536 0.21871 0.22132 0.22194 Eigenvalues --- 0.22700 0.22913 0.23397 0.23889 0.24488 Eigenvalues --- 0.24776 0.25034 0.25596 0.26733 0.28003 Eigenvalues --- 0.28844 0.29062 0.29794 0.30808 0.31011 Eigenvalues --- 0.31726 0.32507 0.33304 0.34213 0.34413 Eigenvalues --- 0.34435 0.34640 0.35060 0.35100 0.35407 Eigenvalues --- 0.35534 0.35542 0.35612 0.35710 0.35806 Eigenvalues --- 0.35962 0.36183 0.36561 0.36933 0.37259 Eigenvalues --- 0.38455 0.39352 0.39800 0.40600 0.40914 Eigenvalues --- 0.41447 0.43146 0.44326 0.44596 0.45295 Eigenvalues --- 0.45606 0.46663 0.47134 0.47633 0.48293 Eigenvalues --- 0.48964 0.49198 0.49451 0.50952 0.52504 Eigenvalues --- 0.53652 0.54459 0.56059 0.56221 0.58908 Eigenvalues --- 0.59969 0.74153 1.27573 Eigenvalue 1 is 1.55D-06 Eigenvector: D18 D17 D19 D15 D54 1 0.27334 0.24417 0.24404 0.22997 0.21854 D57 D55 D58 D14 D16 1 0.21688 0.20723 0.20557 0.20079 0.20067 Eigenvalue 2 is 5.93D-05 Eigenvector: D16 D14 D15 D57 D58 1 0.21888 0.18718 0.17899 -0.17872 -0.17391 D60 D61 D66 D13 D35 1 -0.16969 -0.16487 0.15883 0.15649 0.15523 En-DIIS/RFO-DIIS IScMMF= 0 using points: 154 153 152 151 150 RFO step: Lambda=-3.95090941D-12. DidBck=F Rises=F RFO-DIIS coefs: 0.84692 0.02200 -0.15169 -0.02512 0.30789 Iteration 1 RMS(Cart)= 0.00004880 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27539 0.00000 0.00000 0.00001 0.00000 3.27540 R2 3.24657 0.00000 0.00000 0.00000 0.00000 3.24657 R3 2.55986 0.00000 0.00000 0.00001 0.00000 2.55986 R4 2.54146 0.00000 0.00000 0.00001 0.00001 2.54147 R5 2.65406 0.00000 0.00000 0.00001 0.00001 2.65407 R6 1.84110 0.00000 0.00000 -0.00001 -0.00001 1.84109 R7 2.55558 0.00000 0.00000 0.00001 0.00001 2.55559 R8 2.54013 0.00000 0.00000 0.00000 0.00000 2.54013 R9 2.73568 0.00000 0.00000 -0.00001 -0.00001 2.73567 R10 2.49454 0.00000 0.00000 -0.00001 -0.00001 2.49453 R11 2.56897 0.00000 0.00000 0.00001 0.00001 2.56897 R12 2.49730 0.00000 0.00000 0.00000 -0.00001 2.49729 R13 2.46222 0.00000 0.00000 -0.00001 -0.00001 2.46221 R14 2.60716 0.00000 0.00000 0.00000 0.00000 2.60716 R15 2.19181 0.00000 0.00000 0.00000 0.00000 2.19181 R16 2.04249 0.00000 0.00000 0.00000 0.00000 2.04248 R17 2.04181 0.00000 0.00000 0.00001 0.00001 2.04181 R18 2.93579 0.00000 0.00000 -0.00002 -0.00002 2.93577 R19 2.06050 0.00000 0.00000 0.00001 0.00001 2.06050 R20 2.06040 0.00000 0.00000 0.00000 0.00000 2.06039 R21 2.95522 0.00000 0.00000 0.00000 0.00000 2.95523 R22 2.88413 0.00000 0.00000 0.00001 0.00001 2.88414 R23 2.90171 0.00000 0.00000 0.00000 0.00000 2.90170 R24 2.84683 0.00000 0.00000 0.00000 0.00000 2.84684 R25 2.06379 0.00000 0.00000 0.00000 0.00000 2.06380 R26 2.06364 0.00000 0.00000 0.00000 0.00000 2.06364 R27 2.06424 0.00000 0.00000 0.00000 0.00000 2.06424 R28 2.06410 0.00000 0.00000 0.00000 0.00000 2.06411 R29 2.58135 0.00000 0.00000 0.00000 0.00000 2.58136 R30 2.04049 0.00000 0.00000 0.00000 0.00000 2.04049 R31 2.78674 0.00000 0.00000 0.00001 0.00001 2.78675 R32 2.71259 0.00000 0.00000 0.00000 0.00000 2.71258 R33 2.64609 0.00000 0.00000 0.00000 0.00000 2.64609 R34 2.64535 0.00000 0.00000 0.00001 0.00001 2.64537 R35 2.61841 0.00000 0.00000 0.00000 0.00000 2.61840 R36 2.04922 0.00000 0.00000 0.00000 0.00000 2.04922 R37 2.64503 0.00000 0.00000 0.00000 0.00000 2.64503 R38 2.04820 0.00000 0.00000 0.00000 0.00000 2.04820 R39 2.64400 0.00000 0.00000 0.00000 0.00000 2.64400 R40 2.61939 0.00000 0.00000 0.00000 0.00000 2.61938 R41 2.04843 0.00000 0.00000 0.00000 0.00000 2.04843 R42 2.04765 0.00000 0.00000 0.00000 0.00000 2.04765 R43 2.63380 0.00000 0.00000 0.00000 0.00000 2.63381 R44 2.63594 0.00000 0.00000 0.00000 0.00000 2.63595 R45 2.61785 0.00000 0.00000 -0.00001 -0.00001 2.61785 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61717 0.00000 0.00000 0.00000 0.00000 2.61717 R48 2.62747 0.00000 0.00000 0.00000 0.00000 2.62746 R49 2.04688 0.00000 0.00000 0.00000 0.00000 2.04688 R50 2.61597 0.00000 0.00000 0.00001 0.00001 2.61597 R51 2.04730 0.00000 0.00000 0.00000 0.00000 2.04730 A1 1.56333 0.00000 0.00000 0.00000 0.00000 1.56332 A2 1.86063 0.00000 0.00000 0.00000 0.00000 1.86064 A3 1.91279 0.00000 0.00000 0.00000 0.00000 1.91279 A4 2.11298 0.00000 0.00000 0.00001 0.00001 2.11299 A5 2.25553 0.00000 0.00000 -0.00001 -0.00001 2.25552 A6 1.78838 0.00000 0.00000 0.00000 0.00000 1.78837 A7 1.78572 0.00000 0.00000 0.00000 0.00000 1.78571 A8 1.95767 0.00000 0.00000 0.00001 0.00001 1.95767 A9 2.00893 0.00000 0.00000 0.00000 0.00000 2.00894 A10 2.12277 0.00000 0.00000 0.00000 0.00000 2.12277 A11 2.15146 0.00000 0.00000 0.00000 0.00000 2.15146 A12 1.92894 0.00000 0.00000 0.00000 0.00000 1.92894 A13 2.14437 0.00000 0.00000 0.00000 0.00000 2.14436 A14 2.20985 0.00000 0.00000 0.00000 0.00000 2.20985 A15 1.95449 0.00000 0.00000 0.00000 0.00000 1.95449 A16 1.90065 0.00000 0.00000 0.00001 0.00001 1.90065 A17 1.86028 0.00000 0.00000 0.00000 0.00000 1.86028 A18 1.93134 0.00000 0.00000 -0.00001 -0.00001 1.93133 A19 1.91787 0.00000 0.00000 0.00001 0.00001 1.91788 A20 1.89709 0.00000 0.00000 -0.00001 -0.00001 1.89708 A21 1.91354 0.00000 0.00000 0.00000 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-0.00002 -0.00002 -0.00875 D124 -3.13978 0.00000 0.00000 0.00001 0.00001 -3.13977 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000336 0.000006 NO RMS Displacement 0.000049 0.000004 NO Predicted change in Energy=-2.307765D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992943 7.927631 6.677234 2 9 0 -2.007000 10.812353 2.835648 3 9 0 2.412109 9.469480 -0.000045 4 8 0 1.072980 8.393426 4.471231 5 7 0 1.117246 11.169698 5.084427 6 7 0 2.151817 10.906523 5.914657 7 7 0 2.699606 12.550875 4.462300 8 7 0 -0.511415 7.358175 6.486238 9 7 0 3.789848 4.281941 11.978570 10 6 0 3.071527 11.759319 5.503068 11 6 0 1.464015 12.145328 4.227273 12 6 0 -0.104882 10.396132 5.145330 13 6 0 -0.064488 9.169025 4.193454 14 6 0 -1.365215 8.319461 4.372179 15 6 0 -1.373817 7.104272 3.433537 16 6 0 -1.499410 7.859293 5.800366 17 6 0 -2.209308 7.235600 8.040526 18 6 0 -0.890982 7.007065 7.765334 19 6 0 2.997901 4.744292 11.268414 20 6 0 0.109663 6.428950 8.681401 21 6 0 -0.108397 6.398434 10.064231 22 6 0 0.832844 5.843616 10.916362 23 6 0 2.017530 5.316186 10.389616 24 6 0 2.251277 5.348916 9.010524 25 6 0 1.300584 5.902575 8.167334 26 6 0 0.062470 9.652376 2.751372 27 6 0 1.188014 9.325466 1.997171 28 6 0 1.313309 9.799695 0.701611 29 6 0 0.352995 10.600272 0.105828 30 6 0 -0.775560 10.932574 0.846862 31 6 0 -0.899246 10.457737 2.141294 32 1 0 4.042635 11.816633 5.974101 33 1 0 0.794501 12.524734 3.468828 34 1 0 0.904667 7.946499 5.320418 35 1 0 -2.219798 8.957080 4.135868 36 1 0 -2.757823 7.021983 8.945745 37 1 0 -1.011563 6.825564 10.485861 38 1 0 0.658274 5.825483 11.985920 39 1 0 3.169998 4.940433 8.605418 40 1 0 1.475389 5.924237 7.098178 41 1 0 1.961325 8.705457 2.430195 42 1 0 0.485521 10.953812 -0.909398 43 1 0 -1.558881 11.555854 0.432549 44 1 0 -0.946228 11.045149 4.900739 45 1 0 -0.210260 10.061436 6.177636 46 1 0 -0.494648 6.482342 3.614632 47 1 0 -2.270430 6.502929 3.599958 48 1 0 -1.365111 7.426696 2.389966 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.904232 0.000000 3 F 8.727997 5.419684 0.000000 4 O 4.649209 4.244127 4.789934 0.000000 5 N 5.471899 3.865956 5.515366 2.843528 0.000000 6 N 5.993653 5.175415 6.092335 3.092414 1.352361 7 N 7.660642 5.274524 5.430485 4.464345 2.190561 8 N 2.553182 5.243560 7.421352 2.764472 4.375536 9 N 9.348876 12.642893 13.126155 8.980302 10.105108 10 C 7.268995 5.814062 5.996870 4.048223 2.083778 11 C 6.607250 3.970062 5.092078 3.780104 1.344178 12 C 4.096478 3.020914 5.802482 2.419214 1.447656 13 C 4.035600 2.884011 4.879471 1.404474 2.488578 14 C 2.848914 2.997887 5.891270 2.441327 3.846265 15 C 3.717669 3.808970 5.631778 2.953903 5.045643 16 C 1.733265 4.215183 7.178959 2.944332 4.279981 17 C 1.718010 6.318611 9.539313 4.985363 5.939832 18 C 2.539615 6.326730 8.790620 4.078021 5.343009 19 C 8.191630 11.531780 12.233100 7.951302 9.113968 20 C 3.986088 7.607057 9.482277 4.744753 6.035573 21 C 4.704338 8.679849 10.820070 6.054527 7.004685 22 C 6.078649 9.902071 11.610724 6.935338 7.903132 23 C 6.760641 10.171879 11.196007 6.737125 7.951046 24 C 6.292524 9.279610 9.909352 5.591298 7.112086 25 C 4.975503 7.966989 8.981335 4.462883 6.105777 26 C 5.265234 2.373890 3.622782 2.358813 2.976233 27 C 6.429412 3.622429 2.346917 2.646300 3.596852 28 C 7.599770 4.074805 1.344888 4.030557 4.596132 29 C 7.843576 3.614757 2.351563 4.944218 5.069001 30 C 6.923850 2.342257 3.608202 4.795875 4.647138 31 C 5.599978 1.354621 4.065348 3.685059 3.638015 32 H 8.069579 6.888871 6.622549 4.774496 3.125372 33 H 6.765497 3.343886 4.897378 4.260289 2.133177 34 H 4.127066 4.781736 5.735780 0.974264 3.238810 35 H 2.848870 2.275498 6.230801 3.357463 4.114766 36 H 2.453899 7.229379 10.618172 6.047907 6.865091 37 H 4.432388 8.683959 11.343105 6.555858 7.251125 38 H 6.777356 10.756395 12.649822 7.952161 8.740817 39 H 7.114990 9.724762 9.754007 5.780324 7.444119 40 H 4.914954 7.361378 7.989429 3.627628 5.630126 41 H 6.571691 4.511209 2.587083 2.247743 3.718857 42 H 8.877751 4.500893 2.596518 5.987641 6.030889 43 H 7.363194 2.555091 4.506534 5.765292 5.380589 44 H 4.130847 2.333245 6.146449 3.360552 2.075374 45 H 3.542040 3.867950 6.737283 2.709388 2.045879 46 H 4.208309 4.652206 5.517075 2.616001 5.170087 47 H 3.467193 4.384598 6.609585 3.938462 5.954723 48 H 4.613181 3.474669 4.914520 3.348211 5.237583 6 7 8 9 10 6 N 0.000000 7 N 2.261262 0.000000 8 N 4.473285 6.432038 0.000000 9 N 9.129034 11.227564 7.624290 0.000000 10 C 1.320050 1.359442 5.759701 9.917625 0.000000 11 C 2.203400 1.321511 5.649962 11.283835 2.088241 12 C 2.438248 3.602027 3.345518 9.962200 3.475029 13 C 3.300522 4.376004 2.955635 9.967323 4.273091 14 C 4.630512 5.868199 2.474326 10.036604 5.726798 15 C 5.748318 6.878707 3.182324 10.375287 6.761176 16 C 4.757114 6.436855 1.302948 8.885038 6.015983 17 C 6.083946 8.071758 2.305141 7.760294 7.402022 18 C 5.281042 7.384862 1.379650 6.862057 6.588113 19 C 8.206806 10.361221 6.482044 1.159857 9.080487 20 C 5.645700 7.873156 2.463319 5.387460 6.876574 21 C 6.530727 8.781745 3.726333 4.831206 7.723678 22 C 7.238078 9.493526 4.871029 3.508702 8.325322 23 C 7.162063 9.377580 5.079531 2.595294 8.154950 24 C 6.362490 8.529686 4.247542 3.509264 7.353116 25 C 5.553256 7.738503 2.868484 4.832019 6.673530 26 C 3.993072 4.275869 4.420625 11.308232 4.589713 27 C 4.333053 4.331862 5.187486 11.481942 4.665037 28 C 5.394814 4.861440 6.538544 12.796432 5.475897 29 C 6.088682 5.318862 7.208886 13.881472 6.153374 30 C 5.852586 5.269447 6.681965 13.747319 6.096215 31 C 4.873260 4.766554 5.351283 12.525975 5.363085 32 H 2.099292 2.151366 6.393708 9.637901 1.080836 33 H 3.231562 2.148743 6.124010 12.220124 3.147831 34 H 3.266534 5.015820 1.926279 8.129222 4.389332 35 H 5.106411 6.101021 3.316520 10.930725 6.141653 36 H 6.955696 8.969585 3.347917 7.718669 8.262911 37 H 6.896165 9.101387 4.065809 5.634869 8.114295 38 H 8.056542 10.295765 5.827848 3.491323 9.113812 39 H 6.623527 8.677875 4.887658 3.492274 7.492094 40 H 5.165409 7.235945 2.525478 5.645536 6.256214 41 H 4.125828 4.411547 4.937722 10.680939 4.472267 42 H 7.024707 6.025606 8.283593 14.883956 6.961034 43 H 6.651648 5.946737 7.440755 14.657056 6.869661 44 H 3.262688 3.968822 4.036910 10.875067 4.124948 45 H 2.522447 4.196071 2.737435 9.113411 3.756058 46 H 5.645110 6.910057 3.002246 9.651638 6.643062 47 H 6.656256 7.875440 3.486573 10.576431 7.732268 48 H 6.074654 6.861028 4.184846 11.331567 6.938788 11 12 13 14 15 11 C 0.000000 12 C 2.522687 0.000000 13 C 3.346019 1.553541 0.000000 14 C 4.760546 2.549268 1.563839 0.000000 15 C 5.839140 3.921323 2.560277 1.535515 0.000000 16 C 5.443033 2.968053 2.521223 1.506480 2.487511 17 C 7.220777 4.774907 4.810233 3.917144 4.683977 18 C 6.668255 4.355244 4.256229 3.668894 4.359707 19 C 10.329850 8.891723 8.888844 8.909359 9.277216 20 C 7.372279 5.318681 5.261179 4.931399 5.495166 21 C 8.340824 6.338548 6.491850 6.137540 6.787164 22 C 9.211615 7.410098 7.553876 7.334004 7.902612 23 C 9.215097 7.603487 7.587594 7.528092 7.942639 24 C 8.348082 6.779794 6.569639 6.589188 6.879343 25 C 7.383952 5.594632 5.322109 5.229821 5.568243 26 C 3.218295 2.512412 1.526220 2.538102 3.003515 27 C 3.605711 3.567745 2.533159 3.629282 3.682367 28 C 4.237334 4.702514 3.806447 4.778980 4.685016 29 C 4.539590 5.064376 4.351029 5.133819 5.126163 30 C 4.232452 4.383423 3.849078 4.427630 4.658829 31 C 3.575510 3.107899 2.562999 3.125092 3.625030 32 H 3.131888 4.461679 5.200865 6.636355 7.615692 33 H 1.080480 2.854906 3.538888 4.812975 5.838172 34 H 4.374699 2.655287 1.924546 2.488096 3.075899 35 H 4.872757 2.750046 2.166471 1.092113 2.154495 36 H 8.144725 5.732899 5.869251 4.953818 5.683897 37 H 8.578944 6.487858 6.781087 6.303484 7.067119 38 H 10.039235 8.262380 8.510239 8.263382 8.883015 39 H 8.601688 7.243045 6.914356 7.064439 7.216426 40 H 6.851584 5.129203 4.619231 4.608384 4.789578 41 H 3.912738 3.807828 2.725417 3.871197 3.833231 42 H 5.363073 6.108953 5.433882 6.185473 6.094028 43 H 4.887261 5.066495 4.698358 5.102198 5.371849 44 H 2.733720 1.090372 2.190333 2.807899 4.226822 45 H 3.309036 1.090314 2.180511 2.761897 4.198663 46 H 6.023379 4.220510 2.781787 2.169509 1.092030 47 H 6.795313 4.715380 3.510909 2.171527 1.092348 48 H 5.800443 4.242376 2.824871 2.173982 1.092279 16 17 18 19 20 16 C 0.000000 17 C 2.431309 0.000000 18 C 2.226561 1.365995 0.000000 19 C 7.734895 6.613691 5.702204 0.000000 20 C 3.596576 2.537525 1.474682 4.227603 0.000000 21 C 4.716945 3.034807 2.503558 3.719588 1.400250 22 C 5.972920 4.411660 3.775470 2.453554 2.420879 23 C 6.316444 5.202742 4.266775 1.435437 2.792167 24 C 5.538480 4.939361 3.764804 2.453790 2.421013 25 C 4.155869 3.756644 2.486858 3.720108 1.399867 26 C 3.866650 6.243151 5.748613 10.258950 6.749663 27 C 4.882234 7.240958 6.555067 10.498514 7.364209 28 C 6.137904 8.534816 7.909100 11.834369 8.745727 29 C 6.585753 8.991432 8.551412 12.879883 9.539371 30 C 5.874199 8.214137 7.955387 12.694195 9.079992 31 C 4.527794 6.848311 6.598259 11.451443 7.747389 32 H 6.812121 8.021394 7.119062 8.896024 7.198950 33 H 5.697757 7.609088 7.193433 11.234936 8.049752 34 H 2.453068 4.195379 3.175611 7.072088 3.772426 35 H 2.120059 4.267313 4.329126 9.790056 5.699097 36 H 3.489713 1.079779 2.208775 6.611432 2.940075 37 H 4.822909 2.753613 2.729240 4.584745 2.161139 38 H 6.859523 5.077163 4.648621 2.675378 3.403673 39 H 6.179922 5.875698 4.633386 2.675750 3.403984 40 H 3.778649 4.023019 2.686508 4.593602 2.150938 41 H 4.904155 7.143562 6.283621 9.740608 6.905702 42 H 7.650943 10.059242 9.629254 13.898536 10.611271 43 H 6.517788 8.773196 8.654900 13.585935 9.854580 44 H 3.356340 5.095713 4.951270 9.787964 6.059506 45 H 2.579472 3.930890 3.509038 8.029966 4.423364 46 H 2.771818 4.805829 4.202468 8.590640 5.102959 47 H 2.697405 4.501021 4.416716 9.468545 5.611718 48 H 3.440350 5.716469 5.412528 10.249781 6.538548 21 22 23 24 25 21 C 0.000000 22 C 1.385599 0.000000 23 C 2.407634 1.399687 0.000000 24 C 2.789238 2.426705 1.399143 0.000000 25 C 2.414399 2.789160 2.407571 1.386119 0.000000 26 C 8.005950 9.042521 8.998198 7.904912 6.702730 27 C 8.679035 9.581304 9.337855 8.132072 7.056895 28 C 10.062231 10.964605 10.698375 9.472448 8.421683 29 C 10.818416 11.820477 11.681119 10.510653 9.378389 30 C 10.293853 11.396459 11.419689 10.343324 9.121435 31 C 8.937355 10.064396 10.147804 9.122070 7.867777 32 H 7.957205 8.390807 8.115025 7.366152 6.877878 33 H 9.046884 10.005227 10.067584 9.182862 8.135420 34 H 5.091814 5.978451 5.818400 4.709319 3.526941 35 H 6.793392 8.061475 8.385727 7.534695 6.162452 36 H 2.942666 4.262015 5.272429 5.281518 4.281316 37 H 1.084398 2.133398 3.385688 3.873400 3.401984 38 H 2.146845 1.083862 2.157579 3.408483 3.872996 39 H 3.873213 3.408591 2.157020 1.083982 2.147637 40 H 3.395690 3.872711 3.390752 2.142443 1.083568 41 H 8.239212 9.026552 8.651167 7.392643 6.419307 42 H 11.896417 12.887332 12.719968 11.529857 10.419520 43 H 11.021442 12.176221 12.282807 11.252779 9.998150 44 H 6.996826 8.149157 8.469512 7.717606 6.493449 45 H 5.341683 6.429121 6.724672 6.024306 4.851564 46 H 6.461699 7.448857 7.319246 6.159578 4.928091 47 H 6.817047 7.974633 8.117537 7.145054 5.828678 48 H 7.844170 8.946316 8.938171 7.824782 6.542695 26 27 28 29 30 26 C 0.000000 27 C 1.393750 0.000000 28 C 2.405789 1.385305 0.000000 29 C 2.825211 2.428903 1.384949 0.000000 30 C 2.443022 2.785970 2.380731 1.390393 0.000000 31 C 1.394883 2.378963 2.720497 2.394065 1.384313 32 H 5.559829 5.492790 6.270280 7.037727 7.091201 33 H 3.049762 3.543436 3.918225 3.899776 3.445979 34 H 3.196765 3.609128 4.993466 5.876972 5.634936 35 H 2.758444 4.040163 4.998696 5.055746 4.099507 36 H 7.296799 8.316150 9.604975 10.031225 9.209451 37 H 8.304621 9.118415 10.487232 11.129040 10.480149 38 H 10.013839 10.597434 11.981614 12.807357 12.337620 39 H 8.131973 8.174699 9.462024 10.593032 10.567325 40 H 5.898313 6.137689 7.480744 8.486345 8.320406 41 H 2.146034 1.081633 2.145993 3.402900 3.867496 42 H 3.908189 3.404872 2.147689 1.083161 2.162227 43 H 3.410124 3.868863 3.377271 2.162209 1.083386 44 H 2.752647 3.992869 4.928421 4.987692 4.059029 45 H 3.461358 4.469129 5.690047 6.121639 5.430985 46 H 3.332374 3.678436 4.770664 5.476090 5.248240 47 H 4.010180 4.743046 5.666769 5.989952 5.425489 48 H 2.668755 3.205942 3.956716 4.270920 3.875554 31 32 33 34 35 31 C 0.000000 32 H 6.399937 0.000000 33 H 2.983890 4.162712 0.000000 34 H 4.434777 5.025145 4.939711 0.000000 35 H 2.823855 7.125603 4.717954 3.490947 0.000000 36 H 7.845971 8.835472 8.537909 5.235605 5.212388 37 H 9.101488 8.414967 9.218522 5.622298 6.806291 38 H 10.990919 9.137273 10.836944 6.999167 8.928242 39 H 9.422542 7.414004 9.463042 4.995937 8.072188 40 H 7.124761 6.524925 7.563224 2.752400 5.623862 41 H 3.367019 5.154662 4.126392 3.169532 4.522656 42 H 3.386796 7.796158 4.661773 6.930384 6.063035 43 H 2.135600 7.883767 3.961834 6.556506 4.572200 44 H 2.821665 5.161013 2.696234 3.633672 2.562623 45 H 4.113856 4.605352 3.796712 2.539851 3.070287 46 H 4.258896 7.389769 6.180102 2.647932 3.061397 47 H 4.432647 8.586431 6.758190 3.889103 2.512493 48 H 3.076699 7.833344 5.640732 3.742945 2.474012 36 37 38 39 40 36 H 0.000000 37 H 2.336656 0.000000 38 H 4.726943 2.457375 0.000000 39 H 6.291878 4.957341 4.303471 0.000000 40 H 4.747487 4.298105 4.956556 2.472112 0.000000 41 H 8.219297 8.790097 10.064993 7.332781 5.455400 42 H 11.095152 12.212109 13.878718 11.571468 9.507773 43 H 9.719463 11.124041 13.085614 11.529175 9.238643 44 H 5.985801 7.000196 8.945341 8.242301 6.075912 45 H 4.836401 5.447362 7.241119 6.598859 4.561275 46 H 5.816694 6.899187 8.475798 6.380835 4.040745 47 H 5.392996 7.007460 8.908456 7.556075 5.157867 48 H 6.714289 8.125876 9.936815 8.085824 5.700271 41 42 43 44 45 41 H 0.000000 42 H 4.287887 0.000000 43 H 4.950474 2.518502 0.000000 44 H 4.475669 5.984642 4.538820 0.000000 45 H 4.538478 7.176803 6.087536 1.771950 0.000000 46 H 3.518087 6.435963 6.082661 4.762058 4.411324 47 H 4.911947 6.909408 6.005900 4.906863 4.853010 48 H 3.563990 5.172155 4.573726 4.424098 4.756257 46 47 48 46 H 0.000000 47 H 1.775962 0.000000 48 H 1.774632 1.771166 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2319106 0.0729736 0.0655469 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.4771002286 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4346438974 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-13308.chk" B after Tr= 0.000101 -0.000005 -0.000009 Rot= 1.000000 0.000000 0.000002 -0.000002 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 6.00D-15 for 3661. Iteration 1 A*A^-1 deviation from orthogonality is 3.08D-15 for 1364 734. Iteration 1 A^-1*A deviation from unit magnitude is 6.00D-15 for 3661. Iteration 1 A^-1*A deviation from orthogonality is 2.59D-15 for 2953 902. Error on total polarization charges = 0.01037 SCF Done: E(RwB97XD) = -1794.99735037 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 0.000000458 0.000002904 0.000000732 2 9 0.000001323 0.000000250 0.000000154 3 9 -0.000003575 -0.000000182 0.000000570 4 8 -0.000001797 -0.000000324 -0.000002424 5 7 0.000005313 -0.000000799 -0.000001734 6 7 -0.000004122 -0.000000048 0.000000886 7 7 0.000004093 -0.000003256 0.000000465 8 7 0.000002898 -0.000001219 0.000001549 9 7 0.000003099 -0.000003459 -0.000000360 10 6 0.000005249 0.000000091 -0.000003365 11 6 -0.000002036 0.000001945 -0.000000450 12 6 -0.000001630 0.000003712 0.000002643 13 6 0.000001771 -0.000006757 -0.000003551 14 6 -0.000000308 0.000001586 -0.000000506 15 6 -0.000001865 0.000002827 -0.000001838 16 6 -0.000002510 0.000003880 0.000000392 17 6 0.000003418 0.000000267 0.000003254 18 6 -0.000000134 0.000001131 0.000000139 19 6 -0.000004371 -0.000003331 -0.000001531 20 6 0.000001016 -0.000001122 -0.000002188 21 6 -0.000000318 0.000001950 -0.000003184 22 6 0.000001313 -0.000001406 0.000001834 23 6 0.000001289 -0.000001566 -0.000003305 24 6 0.000000962 -0.000000341 -0.000000776 25 6 -0.000006075 0.000000044 0.000000141 26 6 -0.000001871 0.000003450 0.000000349 27 6 -0.000003372 -0.000000482 0.000002075 28 6 0.000001968 -0.000000303 -0.000003910 29 6 -0.000000298 0.000000490 0.000000398 30 6 -0.000001536 0.000001320 0.000003878 31 6 0.000000502 0.000002617 0.000000976 32 1 0.000002319 -0.000002084 -0.000000470 33 1 0.000003177 -0.000000328 0.000002241 34 1 -0.000001264 -0.000001010 0.000002872 35 1 -0.000000522 0.000000724 0.000002476 36 1 -0.000000033 0.000000666 0.000000752 37 1 0.000000241 -0.000000411 -0.000000362 38 1 0.000001284 -0.000001655 -0.000000628 39 1 -0.000001616 -0.000002442 -0.000001445 40 1 -0.000000860 -0.000000866 -0.000001075 41 1 -0.000000396 -0.000001183 -0.000000429 42 1 -0.000001200 0.000000984 -0.000000092 43 1 -0.000000003 0.000001669 0.000000506 44 1 0.000003831 0.000000828 0.000000955 45 1 0.000001167 -0.000001080 0.000001051 46 1 -0.000000824 -0.000000335 0.000000692 47 1 -0.000001823 0.000001612 0.000000144 48 1 -0.000002334 0.000001043 0.000001499 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006757 RMS 0.000002104 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000005572 RMS 0.000001094 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= 9.26D-10 DEPred=-2.31D-11 R=-4.01D+01 Trust test=-4.01D+01 RLast= 2.61D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 0 0 -1 -1 0 -1 0 -1 ITU= 0 0 -1 0 -1 0 -1 -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 ITU= 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 0 0 -1 0 -1 ITU= 0 -1 0 -1 -1 -1 0 -1 -1 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 ITU= 0 0 -1 0 -1 -1 0 0 -1 -1 -1 -1 0 0 -1 0 -1 0 0 -1 Eigenvalues --- 0.00000 0.00012 0.00157 0.00410 0.00496 Eigenvalues --- 0.00758 0.00768 0.00995 0.01211 0.01278 Eigenvalues --- 0.01402 0.01634 0.01767 0.01832 0.01954 Eigenvalues --- 0.01995 0.02050 0.02083 0.02122 0.02168 Eigenvalues --- 0.02192 0.02224 0.02255 0.02277 0.02353 Eigenvalues --- 0.02397 0.02471 0.02553 0.02710 0.02846 Eigenvalues --- 0.02874 0.03244 0.03756 0.04046 0.04380 Eigenvalues --- 0.04446 0.04797 0.04900 0.05279 0.05429 Eigenvalues --- 0.05638 0.05758 0.06712 0.07009 0.07407 Eigenvalues --- 0.08183 0.08334 0.08815 0.09424 0.10454 Eigenvalues --- 0.11135 0.12377 0.13401 0.13642 0.14272 Eigenvalues --- 0.14569 0.14708 0.14915 0.15430 0.15709 Eigenvalues --- 0.15829 0.15868 0.16057 0.16078 0.16204 Eigenvalues --- 0.17058 0.18208 0.18534 0.19399 0.20412 Eigenvalues --- 0.20627 0.21655 0.21862 0.22116 0.22312 Eigenvalues --- 0.22789 0.22977 0.23520 0.23804 0.24316 Eigenvalues --- 0.24593 0.24862 0.26117 0.26785 0.27414 Eigenvalues --- 0.28624 0.29078 0.29462 0.30339 0.30801 Eigenvalues --- 0.31806 0.32723 0.33313 0.34111 0.34342 Eigenvalues --- 0.34489 0.34563 0.34995 0.35186 0.35319 Eigenvalues --- 0.35422 0.35552 0.35570 0.35640 0.35813 Eigenvalues --- 0.36073 0.36222 0.36352 0.37005 0.37138 Eigenvalues --- 0.38552 0.38949 0.39666 0.40208 0.41269 Eigenvalues --- 0.41664 0.43091 0.43354 0.44661 0.44772 Eigenvalues --- 0.45101 0.46363 0.46557 0.47120 0.47852 Eigenvalues --- 0.48791 0.48990 0.49203 0.49848 0.51542 Eigenvalues --- 0.52173 0.53752 0.54069 0.55490 0.58790 Eigenvalues --- 0.59477 0.67710 1.26517 Eigenvalue 1 is 4.37D-06 Eigenvector: D18 D17 D19 D57 D54 1 -0.26876 -0.24098 -0.24073 -0.22909 -0.21034 D58 D13 D55 D60 D15 1 -0.21000 0.19158 -0.19125 -0.18356 -0.17346 En-DIIS/RFO-DIIS IScMMF= 0 using points: 155 154 153 152 151 RFO step: Lambda=-5.80257445D-10. DidBck=T Rises=F RFO-DIIS coefs: 0.01540 0.29581 0.01111 0.68051 -0.00282 Iteration 1 RMS(Cart)= 0.00005802 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27540 0.00000 0.00000 -0.00001 -0.00002 3.27538 R2 3.24657 0.00000 0.00000 -0.00001 0.00000 3.24657 R3 2.55986 0.00000 0.00000 0.00000 0.00000 2.55986 R4 2.54147 0.00000 -0.00001 0.00000 -0.00001 2.54146 R5 2.65407 0.00000 -0.00001 0.00000 -0.00001 2.65406 R6 1.84109 0.00000 0.00001 0.00000 0.00001 1.84110 R7 2.55559 0.00000 -0.00001 -0.00001 -0.00001 2.55558 R8 2.54013 0.00000 0.00000 0.00000 0.00000 2.54013 R9 2.73567 0.00000 0.00001 0.00000 0.00001 2.73568 R10 2.49453 0.00000 0.00001 0.00000 0.00000 2.49454 R11 2.56897 0.00000 -0.00001 0.00000 0.00000 2.56897 R12 2.49729 0.00000 0.00000 0.00000 0.00000 2.49730 R13 2.46221 0.00000 0.00001 0.00001 0.00002 2.46223 R14 2.60716 0.00000 0.00000 0.00000 -0.00001 2.60715 R15 2.19181 0.00000 0.00000 0.00000 0.00000 2.19181 R16 2.04248 0.00000 0.00000 0.00000 0.00000 2.04248 R17 2.04181 0.00000 -0.00001 0.00000 -0.00001 2.04181 R18 2.93577 0.00001 0.00002 0.00000 0.00002 2.93579 R19 2.06050 0.00000 -0.00001 0.00000 -0.00001 2.06050 R20 2.06039 0.00000 0.00000 0.00000 0.00000 2.06039 R21 2.95523 0.00000 0.00000 0.00001 0.00000 2.95523 R22 2.88414 0.00000 -0.00001 0.00000 -0.00001 2.88413 R23 2.90170 0.00000 0.00000 0.00000 0.00000 2.90171 R24 2.84684 0.00000 0.00000 0.00000 -0.00001 2.84683 R25 2.06380 0.00000 0.00000 0.00000 0.00000 2.06379 R26 2.06364 0.00000 0.00000 0.00000 0.00000 2.06364 R27 2.06424 0.00000 0.00000 0.00000 0.00000 2.06424 R28 2.06411 0.00000 0.00000 0.00000 0.00000 2.06410 R29 2.58136 0.00000 0.00000 0.00000 0.00000 2.58135 R30 2.04049 0.00000 0.00000 0.00000 0.00000 2.04049 R31 2.78675 0.00000 -0.00001 0.00000 -0.00001 2.78674 R32 2.71258 0.00000 0.00000 0.00000 0.00000 2.71258 R33 2.64609 0.00000 0.00000 0.00001 0.00000 2.64609 R34 2.64537 0.00000 -0.00001 0.00000 -0.00001 2.64536 R35 2.61840 0.00000 0.00000 0.00000 0.00000 2.61840 R36 2.04922 0.00000 0.00000 0.00000 0.00000 2.04922 R37 2.64503 0.00000 0.00000 0.00000 0.00000 2.64503 R38 2.04820 0.00000 0.00000 0.00000 0.00000 2.04820 R39 2.64400 0.00000 0.00000 0.00000 0.00000 2.64400 R40 2.61938 0.00000 0.00000 0.00000 0.00001 2.61939 R41 2.04843 0.00000 0.00000 0.00000 0.00000 2.04843 R42 2.04765 0.00000 0.00000 0.00000 0.00000 2.04765 R43 2.63381 0.00000 0.00000 0.00000 0.00000 2.63380 R44 2.63595 0.00000 0.00000 0.00000 0.00000 2.63594 R45 2.61785 0.00000 0.00001 0.00000 0.00001 2.61785 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61717 0.00000 0.00000 0.00000 0.00000 2.61717 R48 2.62746 0.00000 0.00000 0.00000 0.00000 2.62746 R49 2.04688 0.00000 0.00000 0.00000 0.00000 2.04688 R50 2.61597 0.00000 0.00000 0.00000 -0.00001 2.61597 R51 2.04730 0.00000 0.00000 0.00000 0.00000 2.04730 A1 1.56332 0.00000 0.00000 0.00000 0.00000 1.56333 A2 1.86064 0.00000 0.00000 0.00001 0.00000 1.86064 A3 1.91279 0.00000 0.00000 0.00000 0.00000 1.91279 A4 2.11299 0.00000 -0.00001 0.00000 -0.00001 2.11298 A5 2.25552 0.00000 0.00001 0.00000 0.00001 2.25553 A6 1.78837 0.00000 0.00000 0.00000 0.00000 1.78838 A7 1.78571 0.00000 0.00000 0.00000 0.00000 1.78572 A8 1.95767 0.00000 -0.00001 -0.00001 -0.00001 1.95766 A9 2.00894 0.00000 0.00000 0.00000 -0.00001 2.00893 A10 2.12277 0.00000 0.00000 0.00001 0.00001 2.12277 A11 2.15146 0.00000 0.00000 0.00000 0.00000 2.15146 A12 1.92894 0.00000 0.00000 0.00000 0.00000 1.92894 A13 2.14436 0.00000 0.00000 -0.00001 0.00000 2.14436 A14 2.20985 0.00000 0.00000 0.00001 0.00001 2.20986 A15 1.95449 0.00000 0.00000 0.00000 0.00000 1.95449 A16 1.90065 0.00000 -0.00001 0.00000 -0.00001 1.90064 A17 1.86028 0.00000 0.00000 0.00000 0.00000 1.86028 A18 1.93133 0.00000 0.00000 0.00000 0.00000 1.93133 A19 1.91788 0.00000 -0.00001 0.00000 0.00000 1.91788 A20 1.89708 0.00000 0.00001 0.00000 0.00001 1.89710 A21 1.91354 0.00000 0.00000 0.00000 0.00000 1.91354 A22 1.92946 0.00000 -0.00001 0.00000 -0.00001 1.92945 A23 1.86962 0.00000 0.00002 0.00000 0.00002 1.86964 A24 1.91501 0.00000 0.00000 0.00001 0.00001 1.91501 A25 1.90810 0.00000 -0.00001 0.00000 -0.00001 1.90809 A26 1.92754 0.00000 0.00000 0.00000 0.00000 1.92753 A27 1.94413 0.00000 -0.00001 0.00000 -0.00001 1.94412 A28 1.92664 0.00000 -0.00001 -0.00001 -0.00002 1.92662 A29 1.88488 0.00000 0.00001 0.00000 0.00001 1.88489 A30 1.91483 0.00000 0.00001 0.00001 0.00002 1.91485 A31 1.90222 0.00000 0.00000 0.00000 0.00001 1.90223 A32 1.88996 0.00000 -0.00001 0.00000 -0.00001 1.88995 A33 1.92285 0.00000 0.00000 0.00000 0.00000 1.92285 A34 1.92531 0.00000 0.00001 -0.00001 0.00000 1.92531 A35 1.92877 0.00000 0.00000 0.00000 0.00000 1.92877 A36 1.89867 0.00000 0.00000 0.00000 0.00000 1.89867 A37 1.89667 0.00000 0.00000 0.00001 0.00001 1.89668 A38 1.89083 0.00000 0.00000 0.00000 -0.00001 1.89083 A39 1.98477 0.00000 0.00000 0.00000 0.00000 1.98478 A40 2.14638 0.00000 0.00000 0.00000 0.00000 2.14638 A41 2.15194 0.00000 0.00000 0.00000 0.00000 2.15193 A42 1.92596 0.00000 0.00000 0.00000 -0.00001 1.92595 A43 2.10974 0.00000 0.00000 0.00000 -0.00001 2.10973 A44 2.24728 0.00000 0.00001 0.00000 0.00001 2.24729 A45 1.99294 0.00000 0.00001 0.00000 0.00001 1.99295 A46 2.08175 0.00000 0.00000 0.00000 0.00001 2.08176 A47 2.20845 0.00000 -0.00001 0.00000 -0.00002 2.20843 A48 2.11337 0.00000 -0.00001 0.00000 -0.00001 2.11336 A49 2.09043 0.00000 0.00000 0.00000 0.00000 2.09043 A50 2.07939 0.00000 0.00000 0.00000 0.00001 2.07939 A51 2.10631 0.00000 0.00000 0.00000 0.00000 2.10630 A52 2.10029 0.00000 0.00000 0.00000 -0.00001 2.10028 A53 2.07644 0.00000 0.00000 0.00001 0.00001 2.07646 A54 2.08794 0.00000 0.00000 0.00000 0.00000 2.08794 A55 2.09921 0.00000 0.00001 -0.00001 0.00000 2.09921 A56 2.09599 0.00000 0.00000 0.00000 0.00000 2.09599 A57 2.09186 0.00000 -0.00001 -0.00001 -0.00002 2.09184 A58 2.09285 0.00000 0.00001 0.00001 0.00002 2.09287 A59 2.09847 0.00000 0.00000 0.00000 0.00000 2.09847 A60 2.08789 0.00000 0.00000 0.00000 0.00000 2.08788 A61 2.09572 0.00000 0.00000 0.00000 0.00000 2.09572 A62 2.09958 0.00000 0.00000 -0.00001 0.00000 2.09958 A63 2.10633 0.00000 0.00000 0.00000 0.00000 2.10633 A64 2.08526 0.00000 0.00000 0.00000 0.00000 2.08526 A65 2.09158 0.00000 0.00000 0.00001 0.00000 2.09158 A66 2.09924 0.00000 0.00000 0.00001 0.00000 2.09925 A67 2.13976 0.00000 0.00000 -0.00001 -0.00001 2.13975 A68 2.04377 0.00000 0.00000 0.00000 0.00000 2.04377 A69 2.09303 0.00000 0.00000 0.00000 0.00000 2.09303 A70 2.08884 0.00000 0.00000 0.00000 0.00000 2.08884 A71 2.10130 0.00000 0.00000 0.00000 0.00000 2.10130 A72 2.06890 0.00000 0.00000 0.00000 0.00000 2.06891 A73 2.07603 0.00000 0.00000 0.00000 0.00000 2.07603 A74 2.13825 0.00000 -0.00001 0.00000 -0.00001 2.13824 A75 2.06201 0.00000 0.00000 0.00000 0.00001 2.06201 A76 2.10254 0.00000 0.00000 0.00000 0.00000 2.10255 A77 2.11863 0.00000 0.00000 0.00000 -0.00001 2.11863 A78 2.08163 0.00000 0.00000 0.00000 0.00000 2.08163 A79 2.11829 0.00000 -0.00001 0.00000 -0.00001 2.11828 A80 2.08327 0.00000 0.00001 0.00001 0.00001 2.08328 A81 2.08377 0.00000 0.00000 -0.00001 -0.00001 2.08376 A82 2.05169 0.00000 0.00000 0.00000 0.00001 2.05170 A83 2.14768 0.00000 0.00000 0.00000 0.00000 2.14768 A84 3.14148 0.00000 0.00001 -0.00001 0.00001 3.14149 A85 3.14192 0.00000 -0.00003 0.00001 -0.00003 3.14190 D1 0.00026 0.00000 -0.00001 0.00000 0.00000 0.00026 D2 3.12763 0.00000 -0.00001 0.00000 -0.00001 3.12762 D3 0.00806 0.00000 0.00001 -0.00001 0.00000 0.00806 D4 -3.11312 0.00000 0.00003 -0.00001 0.00001 -3.11311 D5 1.26438 0.00000 -0.00003 0.00002 -0.00001 1.26437 D6 -0.84907 0.00000 -0.00003 0.00001 -0.00001 -0.84908 D7 -2.95009 0.00000 -0.00003 0.00002 -0.00002 -2.95011 D8 0.00511 0.00000 -0.00002 0.00000 -0.00002 0.00508 D9 3.08665 0.00000 0.00001 0.00002 0.00003 3.08668 D10 -0.00612 0.00000 0.00003 0.00000 0.00002 -0.00609 D11 -3.14018 0.00000 0.00002 -0.00002 0.00000 -3.14018 D12 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0.00000 -0.00002 0.30966 D68 -2.84749 0.00000 -0.00003 0.00000 -0.00003 -2.84752 D69 -0.01465 0.00000 0.00000 0.00001 0.00000 -0.01465 D70 3.13763 0.00000 0.00000 0.00000 0.00001 3.13764 D71 3.10448 0.00000 -0.00003 0.00002 -0.00001 3.10446 D72 -0.02642 0.00000 -0.00002 0.00001 -0.00001 -0.02643 D73 2.83194 0.00000 0.00004 -0.00002 0.00002 2.83196 D74 -0.30744 0.00000 0.00003 -0.00002 0.00001 -0.30742 D75 -0.32084 0.00000 0.00003 -0.00002 0.00001 -0.32083 D76 2.82297 0.00000 0.00002 -0.00002 0.00001 2.82298 D77 3.13260 0.00000 -0.00001 0.00000 -0.00002 3.13258 D78 -0.02756 0.00000 0.00001 0.00001 0.00003 -0.02753 D79 -0.01120 0.00000 -0.00001 0.00000 -0.00001 -0.01121 D80 3.11183 0.00000 0.00002 0.00001 0.00003 3.11186 D81 -3.13623 0.00000 0.00000 -0.00001 -0.00001 -3.13624 D82 -0.00115 0.00000 0.00001 0.00001 0.00002 -0.00113 D83 0.00754 0.00000 0.00000 -0.00001 -0.00001 0.00753 D84 -3.14057 0.00000 0.00000 0.00001 0.00002 -3.14055 D85 0.00727 0.00000 0.00001 0.00001 0.00002 0.00729 D86 3.13919 0.00000 0.00002 0.00001 0.00003 3.13922 D87 -3.11601 0.00000 -0.00002 0.00000 -0.00002 -3.11603 D88 0.01591 0.00000 -0.00001 0.00000 -0.00001 0.01590 D89 3.13797 0.00000 0.00001 0.00001 0.00001 3.13798 D90 0.00040 0.00000 0.00000 -0.00001 -0.00001 0.00039 D91 0.00603 0.00000 0.00000 0.00001 0.00001 0.00604 D92 -3.13154 0.00000 -0.00001 -0.00001 -0.00002 -3.13156 D93 -3.14157 0.00000 -0.00002 -0.00002 -0.00004 3.14158 D94 0.00317 0.00000 0.00000 -0.00002 -0.00002 0.00315 D95 -0.00400 0.00000 -0.00002 0.00000 -0.00002 -0.00402 D96 3.14074 0.00000 0.00001 0.00000 0.00001 3.14074 D97 -0.00003 0.00000 0.00002 0.00001 0.00003 0.00000 D98 -3.13508 0.00000 0.00001 -0.00001 0.00000 -3.13508 D99 3.13841 0.00000 -0.00001 0.00001 0.00000 3.13842 D100 0.00336 0.00000 -0.00001 -0.00001 -0.00003 0.00333 D101 -3.10964 0.00000 -0.00001 0.00001 -0.00001 -3.10964 D102 0.02721 0.00000 -0.00001 0.00002 0.00001 0.02722 D103 0.00175 0.00000 0.00001 0.00000 0.00000 0.00175 D104 3.13860 0.00000 0.00001 0.00001 0.00002 3.13862 D105 -0.02213 0.00000 -0.00001 -0.00002 -0.00003 -0.02217 D106 3.10870 0.00000 0.00001 -0.00001 0.00000 3.10871 D107 -3.13276 0.00000 -0.00004 -0.00001 -0.00004 -3.13281 D108 -0.00192 0.00000 -0.00001 0.00000 -0.00001 -0.00193 D109 3.13917 0.00000 0.00000 0.00002 0.00002 3.13919 D110 -0.00043 0.00000 0.00000 0.00000 0.00001 -0.00043 D111 0.00235 0.00000 0.00000 0.00000 0.00000 0.00236 D112 -3.13725 0.00000 0.00000 -0.00001 -0.00001 -3.13726 D113 -3.14041 0.00000 -0.00001 -0.00002 -0.00003 -3.14044 D114 0.00062 0.00000 0.00000 0.00000 0.00000 0.00062 D115 -0.00082 0.00000 -0.00001 0.00000 -0.00001 -0.00083 D116 3.14022 0.00000 0.00000 0.00001 0.00002 3.14023 D117 0.00068 0.00000 0.00000 0.00000 0.00000 0.00069 D118 3.14114 0.00000 0.00002 0.00001 0.00003 3.14117 D119 -3.14035 0.00000 -0.00001 -0.00002 -0.00002 -3.14037 D120 0.00011 0.00000 0.00001 -0.00001 0.00000 0.00011 D121 3.13173 0.00000 0.00003 0.00001 0.00004 3.13177 D122 0.00071 0.00000 0.00001 0.00000 0.00001 0.00071 D123 -0.00875 0.00000 0.00001 0.00000 0.00002 -0.00873 D124 -3.13977 0.00000 -0.00001 -0.00001 -0.00002 -3.13979 Item Value Threshold Converged? Maximum Force 0.000006 0.000002 NO RMS Force 0.000001 0.000001 NO Maximum Displacement 0.000262 0.000006 NO RMS Displacement 0.000058 0.000004 NO Predicted change in Energy=-9.107587D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992895 7.927666 6.677225 2 9 0 -2.007023 10.812325 2.835697 3 9 0 2.411999 9.469478 -0.000141 4 8 0 1.072983 8.393410 4.471198 5 7 0 1.117268 11.169668 5.084429 6 7 0 2.151792 10.906500 5.914708 7 7 0 2.699653 12.550850 4.462383 8 7 0 -0.511375 7.358178 6.486214 9 7 0 3.789766 4.281919 11.978651 10 6 0 3.071529 11.759290 5.503161 11 6 0 1.464069 12.145311 4.227303 12 6 0 -0.104875 10.396119 5.145311 13 6 0 -0.064481 9.169006 4.193425 14 6 0 -1.365201 8.319428 4.372147 15 6 0 -1.373763 7.104233 3.433508 16 6 0 -1.499382 7.859295 5.800344 17 6 0 -2.209256 7.235650 8.040522 18 6 0 -0.890939 7.007096 7.765315 19 6 0 2.997843 4.744275 11.268472 20 6 0 0.109692 6.428977 8.681391 21 6 0 -0.108390 6.398479 10.064219 22 6 0 0.832826 5.843642 10.916364 23 6 0 2.017519 5.316201 10.389639 24 6 0 2.251292 5.348930 9.010552 25 6 0 1.300607 5.902583 8.167342 26 6 0 0.062455 9.652379 2.751354 27 6 0 1.187974 9.325467 1.997119 28 6 0 1.313241 9.799714 0.701559 29 6 0 0.352918 10.600316 0.105825 30 6 0 -0.775615 10.932616 0.846894 31 6 0 -0.899271 10.457756 2.141317 32 1 0 4.042615 11.816607 5.974239 33 1 0 0.794587 12.524710 3.468830 34 1 0 0.904676 7.946486 5.320392 35 1 0 -2.219798 8.957026 4.135834 36 1 0 -2.757774 7.022047 8.945742 37 1 0 -1.011571 6.825604 10.485821 38 1 0 0.658229 5.825495 11.985917 39 1 0 3.170012 4.940435 8.605457 40 1 0 1.475430 5.924248 7.098189 41 1 0 1.961284 8.705427 2.430104 42 1 0 0.485405 10.953860 -0.909405 43 1 0 -1.558943 11.555896 0.432596 44 1 0 -0.946201 11.045150 4.900705 45 1 0 -0.210266 10.061417 6.177615 46 1 0 -0.494608 6.482296 3.614649 47 1 0 -2.270388 6.502893 3.599888 48 1 0 -1.365015 7.426655 2.389939 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.904134 0.000000 3 F 8.727959 5.419684 0.000000 4 O 4.649176 4.244107 4.789964 0.000000 5 N 5.471838 3.865964 5.515417 2.843523 0.000000 6 N 5.993553 5.175415 6.092469 3.092438 1.352354 7 N 7.660578 5.274597 5.430627 4.464352 2.190559 8 N 2.553183 5.243507 7.421355 2.764451 4.375493 9 N 9.348854 12.642885 13.126326 8.980374 10.105129 10 C 7.268906 5.814103 5.997045 4.048244 2.083777 11 C 6.607205 3.970125 5.092145 3.780105 1.344177 12 C 4.096422 3.020879 5.802499 2.419219 1.447660 13 C 4.035566 2.883989 4.879470 1.404468 2.488588 14 C 2.848903 2.997857 5.891244 2.441317 3.846280 15 C 3.717705 3.808982 5.631725 2.953870 5.045646 16 C 1.733255 4.215117 7.178942 2.944312 4.279949 17 C 1.718009 6.318520 9.539300 4.985336 5.939759 18 C 2.539608 6.326653 8.790621 4.077998 5.342944 19 C 8.191609 11.531764 12.233249 7.951365 9.113980 20 C 3.986075 7.606993 9.482312 4.744750 6.035520 21 C 4.704307 8.679767 10.820107 6.054525 7.004627 22 C 6.078618 9.902006 11.610794 6.935356 7.903097 23 C 6.760622 10.171841 11.196108 6.737159 7.951024 24 C 6.292518 9.279588 9.909456 5.591333 7.112063 25 C 4.975497 7.966957 8.981408 4.462904 6.105748 26 C 5.265193 2.373884 3.622780 2.358820 2.976245 27 C 6.429378 3.622425 2.346918 2.646321 3.596882 28 C 7.599733 4.074810 1.344883 4.030582 4.596165 29 C 7.843521 3.614758 2.351561 4.944230 5.069013 30 C 6.923785 2.342258 3.608203 4.795879 4.647139 31 C 5.599917 1.354621 4.065346 3.685058 3.638015 32 H 8.069476 6.888914 6.622774 4.774528 3.125372 33 H 6.765472 3.343970 4.897369 4.260268 2.133171 34 H 4.127033 4.781707 5.735817 0.974268 3.238792 35 H 2.848847 2.275469 6.230765 3.357460 4.114805 36 H 2.453894 7.229279 10.618158 6.047883 6.865016 37 H 4.432335 8.683850 11.343116 6.555842 7.251061 38 H 6.777319 10.756327 12.649897 7.952183 8.740792 39 H 7.114988 9.724757 9.754134 5.780369 7.444108 40 H 4.914959 7.361359 7.989499 3.627644 5.630092 41 H 6.571669 4.511206 2.587085 2.247776 3.718910 42 H 8.877689 4.500891 2.596520 5.987657 6.030909 43 H 7.363128 2.555106 4.506527 5.765298 5.380597 44 H 4.130821 2.333197 6.146425 3.360552 2.075370 45 H 3.541966 3.867895 6.737309 2.709397 2.045880 46 H 4.208313 4.652237 5.517094 2.615985 5.170093 47 H 3.467275 4.384581 6.609507 3.938447 5.954734 48 H 4.613223 3.474714 4.914412 3.348148 5.237572 6 7 8 9 10 6 N 0.000000 7 N 2.261258 0.000000 8 N 4.473217 6.431985 0.000000 9 N 9.129043 11.227548 7.624305 0.000000 10 C 1.320052 1.359440 5.759634 9.917606 0.000000 11 C 2.203395 1.321512 5.649929 11.283846 2.088242 12 C 2.438239 3.602032 3.345497 9.962238 3.475031 13 C 3.300541 4.376031 2.955621 9.967375 4.273118 14 C 4.630516 5.868229 2.474329 10.036636 5.726816 15 C 5.748316 6.878731 3.182329 10.375305 6.761187 16 C 4.757059 6.436825 1.302956 8.885053 6.015938 17 C 6.083828 8.071667 2.305143 7.760261 7.401906 18 C 5.280938 7.384776 1.379647 6.862053 6.588008 19 C 8.206802 10.361195 6.482058 1.159857 9.080455 20 C 5.645610 7.873071 2.463318 5.387460 6.876471 21 C 6.530629 8.781648 3.726330 4.831200 7.723563 22 C 7.238008 9.493448 4.871029 3.508692 8.325230 23 C 7.162016 9.377517 5.079537 2.595295 8.154876 24 C 6.362447 8.529626 4.247550 3.509277 7.353047 25 C 5.553203 7.738443 2.868488 4.832032 6.673458 26 C 3.993114 4.275929 4.420613 11.308302 4.589776 27 C 4.333142 4.331950 5.187484 11.482058 4.665148 28 C 5.394912 4.861551 6.538544 12.796563 5.476029 29 C 6.088746 5.318961 7.208872 13.881572 6.153479 30 C 5.852618 5.269528 6.681943 13.747380 6.096288 31 C 4.873278 4.766617 5.351260 12.526019 5.363137 32 H 2.099297 2.151364 6.393632 9.637863 1.080836 33 H 3.231552 2.148745 6.123985 12.220136 3.147830 34 H 3.266526 5.015804 1.926252 8.129281 4.389320 35 H 5.106431 6.101081 3.316521 10.930748 6.141694 36 H 6.955572 8.969486 3.347920 7.718621 8.262785 37 H 6.896060 9.101287 4.065794 5.634865 8.114177 38 H 8.056483 10.295697 5.827849 3.491303 9.113730 39 H 6.623506 8.677829 4.887666 3.492302 7.492044 40 H 5.165358 7.235886 2.525482 5.645556 6.256145 41 H 4.125952 4.411646 4.937727 10.681081 4.472405 42 H 7.024785 6.025725 8.283579 14.884071 6.961160 43 H 6.651678 5.946827 7.440735 14.657108 6.869736 44 H 3.262666 3.968817 4.036915 10.875108 4.124937 45 H 2.522420 4.196061 2.737408 9.113444 3.756041 46 H 5.645112 6.910087 3.002222 9.651634 6.643077 47 H 6.656262 7.875467 3.486620 10.576476 7.732285 48 H 6.074640 6.861044 4.184838 11.331572 6.938790 11 12 13 14 15 11 C 0.000000 12 C 2.522696 0.000000 13 C 3.346043 1.553552 0.000000 14 C 4.760581 2.549284 1.563840 0.000000 15 C 5.839167 3.921334 2.560270 1.535518 0.000000 16 C 5.443016 2.968028 2.521204 1.506477 2.487531 17 C 7.220714 4.774853 4.810205 3.917139 4.684004 18 C 6.668196 4.355203 4.256205 3.668887 4.359714 19 C 10.329852 8.891754 8.888889 8.909387 9.277230 20 C 7.372225 5.318657 5.261172 4.931399 5.495169 21 C 8.340760 6.338516 6.491838 6.137532 6.787163 22 C 9.211571 7.410087 7.553881 7.334005 7.902611 23 C 9.215065 7.603492 7.587614 7.528106 7.942645 24 C 8.348052 6.779803 6.569665 6.589210 6.879356 25 C 7.383920 5.594633 5.322123 5.229835 5.568249 26 C 3.218331 2.512405 1.526215 2.538096 3.003516 27 C 3.605755 3.567754 2.533157 3.629266 3.682335 28 C 4.237387 4.702519 3.806447 4.778966 4.684993 29 C 4.539631 5.064355 4.351017 5.133799 5.126159 30 C 4.232491 4.383390 3.849065 4.427614 4.658848 31 C 3.575550 3.107868 2.562986 3.125082 3.625054 32 H 3.131890 4.461679 5.200897 6.636372 7.615703 33 H 1.080477 2.854911 3.538896 4.813009 5.838198 34 H 4.374687 2.655286 1.924545 2.488091 3.075875 35 H 4.872822 2.750078 2.166481 1.092113 2.154502 36 H 8.144658 5.732845 5.869223 4.953810 5.683922 37 H 8.578876 6.487813 6.781059 6.303457 7.067102 38 H 10.039200 8.262374 8.510247 8.263382 8.883010 39 H 8.601669 7.243065 6.914390 7.064466 7.216438 40 H 6.851549 5.129203 4.619245 4.608403 4.789588 41 H 3.912793 3.807860 2.725423 3.871179 3.833169 42 H 5.363124 6.108935 5.433871 6.185448 6.094016 43 H 4.887311 5.066466 4.698351 5.102188 5.371878 44 H 2.733720 1.090368 2.190341 2.807935 4.226856 45 H 3.309037 1.090314 2.180518 2.761904 4.198665 46 H 6.023412 4.220524 2.781798 2.169513 1.092031 47 H 6.795343 4.715398 3.510907 2.171530 1.092349 48 H 5.800460 4.242375 2.824843 2.173981 1.092277 16 17 18 19 20 16 C 0.000000 17 C 2.431306 0.000000 18 C 2.226557 1.365993 0.000000 19 C 7.734908 6.613659 5.702200 0.000000 20 C 3.596576 2.537510 1.474679 4.227603 0.000000 21 C 4.716934 3.034772 2.503548 3.719583 1.400251 22 C 5.972915 4.411623 3.775461 2.453545 2.420877 23 C 6.316450 5.202717 4.266770 1.435438 2.792165 24 C 5.538495 4.939348 3.764803 2.453802 2.421011 25 C 4.155880 3.756633 2.486855 3.720120 1.399863 26 C 3.866630 6.243120 5.748590 10.259010 6.749658 27 C 4.882219 7.240940 6.555059 10.498615 7.364226 28 C 6.137889 8.534798 7.909094 11.834483 8.745748 29 C 6.585724 8.991392 8.551386 12.879966 9.539369 30 C 5.874164 8.214083 7.955347 12.694243 9.079970 31 C 4.527760 6.848258 6.598218 11.451476 7.747363 32 H 6.812069 8.021258 7.118940 8.895972 7.198827 33 H 5.697749 7.609046 7.193389 11.234941 8.049709 34 H 2.453049 4.195350 3.175584 7.072139 3.772419 35 H 2.120049 4.267298 4.329114 9.790075 5.699091 36 H 3.489708 1.079779 2.208779 6.611388 2.940064 37 H 4.822880 2.753557 2.729220 4.584743 2.161137 38 H 6.859515 5.077121 4.648611 2.675361 3.403671 39 H 6.179939 5.875686 4.633384 2.675774 3.403980 40 H 3.778666 4.023019 2.686506 4.593619 2.150935 41 H 4.904148 7.143559 6.283628 9.740735 6.905737 42 H 7.650911 10.059198 9.629228 13.898632 10.611272 43 H 6.517755 8.773139 8.654859 13.585974 9.854555 44 H 3.356342 5.095689 4.951255 9.788001 6.059501 45 H 2.579436 3.930819 3.508986 8.029992 4.423334 46 H 2.771815 4.805820 4.202442 8.590630 5.102930 47 H 2.697458 4.501099 4.416772 9.468588 5.611765 48 H 3.440363 5.716495 5.412527 10.249782 6.538539 21 22 23 24 25 21 C 0.000000 22 C 1.385599 0.000000 23 C 2.407636 1.399689 0.000000 24 C 2.789240 2.426706 1.399143 0.000000 25 C 2.414400 2.789161 2.407574 1.386123 0.000000 26 C 8.005938 9.042530 8.998228 7.904950 6.702754 27 C 8.679050 9.581345 9.337920 8.132142 7.056944 28 C 10.062248 10.964650 10.698448 9.472528 8.421740 29 C 10.818403 11.820492 11.681164 10.510711 9.378426 30 C 10.293816 11.396445 11.419706 10.343356 9.121451 31 C 8.937315 10.064376 10.147811 9.122091 7.867785 32 H 7.957065 8.390688 8.114927 7.366062 6.877789 33 H 9.046835 10.005193 10.067559 9.182836 8.135393 34 H 5.091809 5.978463 5.818426 4.709348 3.526957 35 H 6.793376 8.061468 8.385734 7.534712 6.162461 36 H 2.942629 4.261972 5.272397 5.281502 4.281304 37 H 1.084398 2.133405 3.385695 3.873403 3.401982 38 H 2.146845 1.083862 2.157580 3.408483 3.872998 39 H 3.873215 3.408593 2.157022 1.083982 2.147638 40 H 3.395691 3.872712 3.390756 2.142449 1.083568 41 H 8.239251 9.026618 8.651255 7.392731 6.419371 42 H 11.896407 12.887352 12.720022 11.529924 10.419562 43 H 11.021398 12.176198 12.282816 11.252806 9.998163 44 H 6.996810 8.149158 8.469527 7.717624 6.493463 45 H 5.341646 6.429107 6.724674 6.024311 4.851561 46 H 6.461667 7.448826 7.319224 6.159566 4.928070 47 H 6.817089 7.974670 8.117579 7.145103 5.828723 48 H 7.844159 8.946305 8.938163 7.824777 6.542685 26 27 28 29 30 26 C 0.000000 27 C 1.393749 0.000000 28 C 2.405791 1.385308 0.000000 29 C 2.825204 2.428900 1.384948 0.000000 30 C 2.443017 2.785970 2.380737 1.390394 0.000000 31 C 1.394881 2.378962 2.720501 2.394061 1.384309 32 H 5.559905 5.492926 6.270446 7.037863 7.091294 33 H 3.049766 3.543422 3.918213 3.899765 3.445990 34 H 3.196774 3.609153 4.993496 5.876986 5.634938 35 H 2.758437 4.040143 4.998672 5.055714 4.099480 36 H 7.296765 8.316131 9.604955 10.031179 9.209388 37 H 8.304587 9.118408 10.487224 11.128998 10.480082 38 H 10.013848 10.597477 11.981661 12.807370 12.337602 39 H 8.132026 8.174785 9.462125 10.593112 10.567379 40 H 5.898341 6.137738 7.480803 8.486389 8.320434 41 H 2.146036 1.081635 2.145995 3.402899 3.867498 42 H 3.908183 3.404872 2.147689 1.083161 2.162224 43 H 3.410124 3.868863 3.377271 2.162204 1.083386 44 H 2.752619 3.992847 4.928389 4.987632 4.058959 45 H 3.461351 4.469143 5.690057 6.121619 5.430947 46 H 3.332420 3.678465 4.770710 5.476152 5.248312 47 H 4.010165 4.743001 5.666722 5.989915 5.425473 48 H 2.668734 3.205862 3.956652 4.270901 3.875582 31 32 33 34 35 31 C 0.000000 32 H 6.400000 0.000000 33 H 2.983914 4.162712 0.000000 34 H 4.434773 5.025138 4.939689 0.000000 35 H 2.823841 7.125640 4.718026 3.490946 0.000000 36 H 7.845912 8.835322 8.537864 5.235579 5.212368 37 H 9.101422 8.414824 9.218469 5.622280 6.806255 38 H 10.990896 9.137164 10.836920 6.999183 8.928233 39 H 9.422579 7.413939 9.463023 4.995973 8.072211 40 H 7.124779 6.524844 7.563192 2.752411 5.623877 41 H 3.367020 5.154830 4.126385 3.169570 4.522638 42 H 3.386790 7.796321 4.661770 6.930401 6.062994 43 H 2.135605 7.883859 3.961871 6.556509 4.572179 44 H 2.821606 5.160998 2.696239 3.633676 2.562682 45 H 4.113820 4.605328 3.796716 2.539853 3.070304 46 H 4.258960 7.389786 6.180133 2.647906 3.061405 47 H 4.432644 8.586448 6.758218 3.889103 2.512482 48 H 3.076736 7.833349 5.640749 3.742897 2.474033 36 37 38 39 40 36 H 0.000000 37 H 2.336591 0.000000 38 H 4.726890 2.457385 0.000000 39 H 6.291864 4.957344 4.303474 0.000000 40 H 4.747487 4.298100 4.956557 2.472116 0.000000 41 H 8.219295 8.790118 10.065064 7.332883 5.455458 42 H 11.095102 12.212068 13.878736 11.571560 9.507823 43 H 9.719395 11.123965 13.085587 11.529224 9.238669 44 H 5.985773 7.000168 8.945347 8.242327 6.075925 45 H 4.836330 5.447312 7.241111 6.598875 4.561270 46 H 5.816683 6.899139 8.475763 6.380826 4.040732 47 H 5.393071 7.007484 8.908487 7.556120 5.157915 48 H 6.714316 8.125853 9.936802 8.085817 5.700261 41 42 43 44 45 41 H 0.000000 42 H 4.287889 0.000000 43 H 4.950476 2.518487 0.000000 44 H 4.475673 5.984581 4.538757 0.000000 45 H 4.538521 7.176786 6.087499 1.771957 0.000000 46 H 3.518076 6.436022 6.082737 4.762092 4.411320 47 H 4.911883 6.909358 6.005891 4.906903 4.853026 48 H 3.563865 5.172127 4.573777 4.424123 4.756249 46 47 48 46 H 0.000000 47 H 1.775960 0.000000 48 H 1.774637 1.771161 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2319137 0.0729733 0.0655469 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.4794230269 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4369667802 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-13308.chk" B after Tr= -0.000079 0.000002 0.000010 Rot= 1.000000 0.000000 -0.000001 0.000002 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 1.04D-14 for 3665. Iteration 1 A*A^-1 deviation from orthogonality is 2.72D-15 for 3665 3557. Iteration 1 A^-1*A deviation from unit magnitude is 1.04D-14 for 3665. Iteration 1 A^-1*A deviation from orthogonality is 2.50D-15 for 2210 1157. Error on total polarization charges = 0.01037 SCF Done: E(RwB97XD) = -1794.99735037 A.U. after 4 cycles NFock= 4 Conv=0.78D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000002102 0.000002810 0.000001667 2 9 0.000001368 0.000002640 -0.000000330 3 9 -0.000000326 -0.000000396 -0.000000891 4 8 0.000001026 -0.000001425 -0.000001358 5 7 0.000000250 -0.000000447 -0.000000029 6 7 0.000002247 -0.000002482 0.000002161 7 7 0.000003886 -0.000001334 -0.000000970 8 7 -0.000004206 0.000001232 -0.000002301 9 7 0.000002150 -0.000004175 -0.000000347 10 6 0.000002480 -0.000000108 -0.000001765 11 6 -0.000000289 -0.000001372 -0.000001043 12 6 0.000001562 0.000000813 -0.000000063 13 6 -0.000001639 -0.000001247 -0.000000071 14 6 0.000002135 0.000003394 0.000000067 15 6 -0.000004010 0.000002035 0.000002121 16 6 0.000003511 -0.000002261 0.000001487 17 6 -0.000000300 0.000001178 0.000001624 18 6 0.000001197 0.000000098 0.000002018 19 6 -0.000001689 -0.000001315 -0.000003651 20 6 -0.000000137 -0.000000149 0.000000065 21 6 0.000000115 -0.000001189 -0.000004296 22 6 0.000000093 -0.000000495 0.000001390 23 6 -0.000001146 -0.000002464 -0.000001470 24 6 -0.000000957 -0.000001546 -0.000003148 25 6 -0.000000486 0.000001011 0.000002255 26 6 0.000000909 0.000001963 -0.000000017 27 6 -0.000000963 -0.000000824 -0.000000221 28 6 -0.000002660 -0.000000621 0.000000512 29 6 -0.000001015 0.000000639 -0.000000916 30 6 -0.000000060 0.000001339 0.000000678 31 6 -0.000002245 0.000001219 0.000001458 32 1 0.000002323 -0.000002603 -0.000000499 33 1 0.000002125 0.000001305 0.000000620 34 1 -0.000000666 0.000000383 -0.000000114 35 1 0.000000037 0.000000959 0.000001167 36 1 0.000000712 0.000000827 0.000000974 37 1 0.000001594 0.000000195 0.000000718 38 1 0.000001618 -0.000001228 -0.000000505 39 1 -0.000001417 -0.000002277 -0.000000925 40 1 -0.000000910 -0.000001783 -0.000000899 41 1 -0.000001096 -0.000000202 -0.000000081 42 1 -0.000000567 0.000001305 0.000000067 43 1 -0.000000456 0.000001981 0.000001506 44 1 0.000001607 0.000000869 0.000001474 45 1 0.000000755 -0.000000169 0.000000741 46 1 -0.000001117 0.000000666 -0.000000148 47 1 -0.000001650 0.000001878 0.000000724 48 1 -0.000001593 0.000001372 0.000000566 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004296 RMS 0.000001605 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000003933 RMS 0.000000772 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= -4.37D-10 DEPred=-9.11D-10 R= 4.79D-01 Trust test= 4.79D-01 RLast= 2.97D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 0 0 -1 -1 0 -1 0 ITU= -1 0 0 -1 0 -1 0 -1 -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 ITU= -1 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 0 0 -1 0 ITU= -1 0 -1 0 -1 -1 -1 0 -1 -1 -1 -1 0 -1 -1 0 -1 -1 0 0 ITU= -1 0 0 -1 0 -1 -1 0 0 -1 -1 -1 -1 0 0 -1 0 -1 0 0 Eigenvalues --- 0.00001 0.00041 0.00225 0.00444 0.00563 Eigenvalues --- 0.00756 0.00854 0.01047 0.01183 0.01305 Eigenvalues --- 0.01573 0.01728 0.01780 0.01829 0.01979 Eigenvalues --- 0.02012 0.02084 0.02095 0.02124 0.02164 Eigenvalues --- 0.02212 0.02217 0.02246 0.02256 0.02309 Eigenvalues --- 0.02417 0.02466 0.02552 0.02607 0.02662 Eigenvalues --- 0.02931 0.03093 0.03554 0.03902 0.04430 Eigenvalues --- 0.04503 0.04905 0.05000 0.05291 0.05357 Eigenvalues --- 0.05524 0.05664 0.06159 0.06725 0.07104 Eigenvalues --- 0.08197 0.08710 0.08810 0.09608 0.10778 Eigenvalues --- 0.12105 0.12606 0.13305 0.13958 0.14194 Eigenvalues --- 0.14448 0.14609 0.14786 0.15234 0.15643 Eigenvalues --- 0.15804 0.15855 0.15963 0.16071 0.16201 Eigenvalues --- 0.16666 0.18314 0.18606 0.19440 0.20307 Eigenvalues --- 0.20592 0.21625 0.21878 0.22159 0.22402 Eigenvalues --- 0.22737 0.22913 0.23265 0.23680 0.24215 Eigenvalues --- 0.24618 0.24812 0.25938 0.26797 0.27063 Eigenvalues --- 0.28641 0.28954 0.29406 0.30368 0.31237 Eigenvalues --- 0.31918 0.32361 0.33409 0.34076 0.34364 Eigenvalues --- 0.34426 0.34554 0.34862 0.35247 0.35383 Eigenvalues --- 0.35436 0.35547 0.35564 0.35621 0.35812 Eigenvalues --- 0.36167 0.36235 0.36375 0.37033 0.37202 Eigenvalues --- 0.38439 0.39004 0.39475 0.40051 0.41135 Eigenvalues --- 0.41946 0.42993 0.43426 0.44507 0.44850 Eigenvalues --- 0.45241 0.46342 0.46751 0.46976 0.47441 Eigenvalues --- 0.48297 0.49109 0.49562 0.49695 0.51164 Eigenvalues --- 0.52799 0.53427 0.54113 0.55228 0.58592 Eigenvalues --- 0.60555 0.66914 1.26781 Eigenvalue 1 is 1.12D-05 Eigenvector: D64 D68 D66 D63 D67 1 0.32162 0.31546 0.29169 0.29036 0.28419 D73 D75 D65 D74 D76 1 -0.28147 -0.26341 0.26043 -0.24707 -0.22901 En-DIIS/RFO-DIIS IScMMF= 0 using points: 156 155 154 153 152 RFO step: Lambda=-2.85549212D-10. DidBck=T Rises=F RFO-DIIS coefs: 0.02451 0.01761 0.54828 0.02663 0.38297 Iteration 1 RMS(Cart)= 0.00003135 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27538 0.00000 0.00001 0.00000 0.00001 3.27539 R2 3.24657 0.00000 0.00001 0.00000 0.00000 3.24657 R3 2.55986 0.00000 0.00000 0.00000 -0.00001 2.55986 R4 2.54146 0.00000 0.00000 0.00000 0.00000 2.54146 R5 2.65406 0.00000 0.00000 0.00000 0.00000 2.65407 R6 1.84110 0.00000 0.00000 0.00000 0.00000 1.84110 R7 2.55558 0.00000 0.00001 0.00000 0.00000 2.55558 R8 2.54013 0.00000 0.00000 0.00000 0.00000 2.54013 R9 2.73568 0.00000 0.00000 0.00000 0.00000 2.73568 R10 2.49454 0.00000 0.00000 0.00000 0.00000 2.49454 R11 2.56897 0.00000 0.00000 0.00000 0.00000 2.56897 R12 2.49730 0.00000 0.00000 0.00000 0.00000 2.49730 R13 2.46223 0.00000 -0.00001 0.00000 -0.00001 2.46222 R14 2.60715 0.00000 0.00000 0.00000 0.00000 2.60716 R15 2.19181 0.00000 0.00000 0.00000 0.00000 2.19181 R16 2.04248 0.00000 0.00000 0.00000 0.00000 2.04249 R17 2.04181 0.00000 0.00000 0.00000 0.00000 2.04181 R18 2.93579 0.00000 0.00000 0.00000 0.00000 2.93579 R19 2.06050 0.00000 0.00000 0.00000 0.00000 2.06050 R20 2.06039 0.00000 0.00000 0.00000 0.00000 2.06040 R21 2.95523 0.00000 -0.00001 0.00000 -0.00001 2.95522 R22 2.88413 0.00000 0.00000 0.00000 0.00000 2.88413 R23 2.90171 0.00000 0.00000 0.00000 0.00000 2.90170 R24 2.84683 0.00000 0.00000 0.00000 0.00001 2.84683 R25 2.06379 0.00000 0.00000 0.00000 0.00000 2.06379 R26 2.06364 0.00000 0.00000 0.00000 0.00000 2.06364 R27 2.06424 0.00000 0.00000 0.00000 0.00000 2.06424 R28 2.06410 0.00000 0.00000 0.00000 0.00000 2.06410 R29 2.58135 0.00000 0.00000 0.00000 0.00000 2.58135 R30 2.04049 0.00000 0.00000 0.00000 0.00000 2.04049 R31 2.78674 0.00000 0.00000 0.00000 0.00000 2.78673 R32 2.71258 0.00000 0.00000 0.00000 0.00000 2.71258 R33 2.64609 0.00000 -0.00001 0.00000 -0.00001 2.64609 R34 2.64536 0.00000 0.00000 0.00000 0.00000 2.64535 R35 2.61840 0.00000 0.00000 0.00000 0.00000 2.61841 R36 2.04922 0.00000 0.00000 0.00000 0.00000 2.04922 R37 2.64503 0.00000 0.00000 0.00000 0.00000 2.64503 R38 2.04820 0.00000 0.00000 0.00000 0.00000 2.04820 R39 2.64400 0.00000 0.00000 0.00000 0.00000 2.64400 R40 2.61939 0.00000 0.00000 0.00000 0.00000 2.61939 R41 2.04843 0.00000 0.00000 0.00000 0.00000 2.04843 R42 2.04765 0.00000 0.00000 0.00000 0.00000 2.04765 R43 2.63380 0.00000 0.00000 0.00000 0.00000 2.63380 R44 2.63594 0.00000 0.00000 0.00000 0.00000 2.63594 R45 2.61785 0.00000 0.00000 0.00000 0.00000 2.61785 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61717 0.00000 0.00000 0.00000 0.00000 2.61717 R48 2.62746 0.00000 0.00000 0.00000 0.00000 2.62746 R49 2.04688 0.00000 0.00000 0.00000 0.00000 2.04688 R50 2.61597 0.00000 0.00000 0.00000 0.00000 2.61597 R51 2.04730 0.00000 0.00000 0.00000 0.00000 2.04730 A1 1.56333 0.00000 0.00000 0.00000 0.00000 1.56333 A2 1.86064 0.00000 0.00000 0.00000 -0.00001 1.86063 A3 1.91279 0.00000 0.00000 0.00000 0.00000 1.91280 A4 2.11298 0.00000 0.00000 0.00000 0.00000 2.11298 A5 2.25553 0.00000 0.00000 0.00000 0.00000 2.25553 A6 1.78838 0.00000 0.00000 0.00000 0.00000 1.78837 A7 1.78572 0.00000 0.00000 0.00000 0.00000 1.78571 A8 1.95766 0.00000 0.00000 0.00000 0.00000 1.95767 A9 2.00893 0.00000 0.00000 0.00000 0.00000 2.00894 A10 2.12277 0.00000 -0.00001 0.00000 -0.00001 2.12277 A11 2.15146 0.00000 0.00000 0.00000 0.00000 2.15146 A12 1.92894 0.00000 0.00000 0.00000 0.00000 1.92894 A13 2.14436 0.00000 0.00001 0.00000 0.00001 2.14437 A14 2.20986 0.00000 -0.00001 0.00000 -0.00001 2.20985 A15 1.95449 0.00000 0.00000 0.00000 0.00000 1.95449 A16 1.90064 0.00000 0.00000 0.00000 0.00000 1.90064 A17 1.86028 0.00000 0.00000 0.00000 0.00000 1.86028 A18 1.93133 0.00000 0.00000 0.00000 0.00000 1.93134 A19 1.91788 0.00000 0.00000 0.00000 0.00000 1.91788 A20 1.89710 0.00000 0.00000 0.00000 0.00000 1.89709 A21 1.91354 0.00000 0.00000 0.00000 0.00000 1.91354 A22 1.92945 0.00000 0.00000 0.00000 0.00000 1.92945 A23 1.86964 0.00000 0.00000 0.00000 -0.00001 1.86963 A24 1.91501 0.00000 -0.00001 0.00000 0.00000 1.91501 A25 1.90809 0.00000 0.00000 0.00000 0.00000 1.90809 A26 1.92753 0.00000 0.00000 0.00000 0.00001 1.92754 A27 1.94412 0.00000 0.00000 0.00000 0.00000 1.94412 A28 1.92662 0.00000 0.00001 0.00000 0.00001 1.92663 A29 1.88489 0.00000 0.00000 0.00000 0.00000 1.88489 A30 1.91485 0.00000 -0.00001 0.00000 -0.00001 1.91484 A31 1.90223 0.00000 0.00000 0.00000 0.00000 1.90222 A32 1.88995 0.00000 0.00000 0.00000 0.00000 1.88995 A33 1.92285 0.00000 0.00000 0.00000 0.00000 1.92285 A34 1.92531 0.00000 0.00000 0.00000 0.00000 1.92531 A35 1.92877 0.00000 0.00000 0.00000 0.00000 1.92877 A36 1.89867 0.00000 0.00000 0.00000 0.00000 1.89867 A37 1.89668 0.00000 -0.00001 0.00000 -0.00001 1.89667 A38 1.89083 0.00000 0.00000 0.00000 0.00000 1.89083 A39 1.98478 0.00000 0.00000 0.00000 0.00000 1.98477 A40 2.14638 0.00000 0.00000 0.00000 0.00000 2.14638 A41 2.15193 0.00000 0.00000 0.00000 0.00000 2.15193 A42 1.92595 0.00000 0.00000 0.00000 0.00000 1.92595 A43 2.10973 0.00000 0.00000 0.00000 0.00000 2.10973 A44 2.24729 0.00000 0.00000 0.00000 0.00000 2.24729 A45 1.99295 0.00000 0.00000 0.00000 0.00000 1.99295 A46 2.08176 0.00000 0.00000 0.00000 0.00000 2.08175 A47 2.20843 0.00000 0.00000 0.00000 0.00000 2.20844 A48 2.11336 0.00000 0.00000 0.00000 0.00000 2.11336 A49 2.09043 0.00000 0.00000 0.00000 0.00000 2.09043 A50 2.07939 0.00000 0.00000 0.00000 0.00000 2.07939 A51 2.10630 0.00000 0.00000 0.00000 0.00000 2.10630 A52 2.10028 0.00000 0.00000 0.00000 0.00000 2.10029 A53 2.07646 0.00000 -0.00001 0.00000 -0.00001 2.07645 A54 2.08794 0.00000 0.00000 0.00000 0.00000 2.08794 A55 2.09921 0.00000 0.00001 0.00000 0.00001 2.09921 A56 2.09599 0.00000 0.00000 0.00000 0.00000 2.09599 A57 2.09184 0.00000 0.00001 0.00000 0.00001 2.09185 A58 2.09287 0.00000 -0.00001 0.00000 -0.00001 2.09286 A59 2.09847 0.00000 0.00000 0.00000 0.00000 2.09847 A60 2.08788 0.00000 0.00000 0.00000 0.00000 2.08788 A61 2.09572 0.00000 0.00000 0.00000 0.00000 2.09572 A62 2.09958 0.00000 0.00001 0.00000 0.00000 2.09958 A63 2.10633 0.00000 0.00000 0.00000 0.00000 2.10633 A64 2.08526 0.00000 0.00000 0.00000 0.00000 2.08526 A65 2.09158 0.00000 -0.00001 0.00000 0.00000 2.09158 A66 2.09925 0.00000 -0.00001 0.00000 -0.00001 2.09924 A67 2.13975 0.00000 0.00001 0.00000 0.00001 2.13976 A68 2.04377 0.00000 0.00000 0.00000 0.00000 2.04377 A69 2.09303 0.00000 0.00000 0.00000 0.00000 2.09303 A70 2.08884 0.00000 0.00000 0.00000 0.00000 2.08884 A71 2.10130 0.00000 0.00000 0.00000 0.00000 2.10130 A72 2.06891 0.00000 0.00000 0.00000 0.00000 2.06891 A73 2.07603 0.00000 0.00000 0.00000 0.00000 2.07603 A74 2.13824 0.00000 0.00000 0.00000 0.00000 2.13824 A75 2.06201 0.00000 0.00000 0.00000 0.00000 2.06201 A76 2.10255 0.00000 0.00000 0.00000 0.00000 2.10255 A77 2.11863 0.00000 0.00000 0.00000 0.00000 2.11863 A78 2.08163 0.00000 0.00000 0.00000 0.00000 2.08163 A79 2.11828 0.00000 0.00000 0.00000 0.00000 2.11828 A80 2.08328 0.00000 -0.00001 0.00000 -0.00001 2.08327 A81 2.08376 0.00000 0.00001 0.00000 0.00001 2.08377 A82 2.05170 0.00000 0.00000 0.00000 0.00000 2.05169 A83 2.14768 0.00000 0.00000 0.00000 0.00000 2.14768 A84 3.14149 0.00000 0.00001 0.00000 0.00001 3.14150 A85 3.14190 0.00000 -0.00001 0.00000 -0.00001 3.14189 D1 0.00026 0.00000 0.00000 0.00000 0.00000 0.00026 D2 3.12762 0.00000 0.00000 0.00001 0.00000 3.12762 D3 0.00806 0.00000 0.00001 0.00000 0.00000 0.00807 D4 -3.11311 0.00000 0.00001 0.00000 0.00002 -3.11309 D5 1.26437 0.00000 -0.00002 0.00000 -0.00002 1.26434 D6 -0.84908 0.00000 -0.00001 -0.00001 -0.00002 -0.84910 D7 -2.95011 0.00000 -0.00001 -0.00001 -0.00002 -2.95013 D8 0.00508 0.00000 0.00000 0.00000 0.00000 0.00508 D9 3.08668 0.00000 -0.00001 0.00000 -0.00002 3.08666 D10 -0.00609 0.00000 0.00000 0.00001 0.00001 -0.00608 D11 -3.14018 0.00000 0.00002 0.00000 0.00002 -3.14016 D12 -3.08133 0.00000 0.00002 0.00001 0.00003 -3.08131 D13 0.06777 0.00000 0.00004 0.00000 0.00004 0.06780 D14 -1.58264 0.00000 -0.00003 0.00001 -0.00002 -1.58266 D15 2.55892 0.00000 -0.00003 0.00001 -0.00002 2.55890 D16 0.51521 0.00000 -0.00003 0.00001 -0.00002 0.51519 D17 1.48596 0.00000 -0.00004 0.00001 -0.00003 1.48593 D18 -0.65566 0.00000 -0.00005 0.00001 -0.00004 -0.65570 D19 -2.69937 0.00000 -0.00005 0.00001 -0.00004 -2.69940 D20 -0.00262 0.00000 0.00000 0.00000 -0.00001 -0.00262 D21 3.13200 0.00000 0.00000 0.00000 0.00000 3.13200 D22 -0.00086 0.00000 0.00000 0.00001 0.00001 -0.00085 D23 -3.13535 0.00000 0.00001 0.00000 0.00001 -3.13534 D24 0.00413 0.00000 0.00000 -0.00001 -0.00001 0.00412 D25 3.13786 0.00000 -0.00002 0.00000 -0.00002 3.13784 D26 -0.00852 0.00000 0.00000 0.00000 0.00000 -0.00852 D27 -3.13583 0.00000 0.00000 -0.00001 -0.00001 -3.13584 D28 0.01515 0.00000 0.00000 0.00000 0.00000 0.01515 D29 -3.13630 0.00000 0.00000 0.00000 0.00000 -3.13630 D30 0.95265 0.00000 0.00000 0.00000 0.00000 0.95265 D31 3.07479 0.00000 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-3.13850 D50 2.04344 0.00000 0.00001 0.00000 0.00000 2.04344 D51 -1.06625 0.00000 -0.00001 0.00000 -0.00001 -1.06626 D52 -2.13105 0.00000 0.00000 0.00000 0.00000 -2.13105 D53 1.04245 0.00000 -0.00001 0.00000 -0.00001 1.04244 D54 1.00707 0.00000 -0.00004 0.00002 -0.00002 1.00706 D55 3.10354 0.00000 -0.00004 0.00002 -0.00001 3.10353 D56 -1.08914 0.00000 -0.00003 0.00002 -0.00001 -1.08915 D57 -1.13151 0.00000 -0.00005 0.00002 -0.00003 -1.13153 D58 0.96496 0.00000 -0.00004 0.00002 -0.00002 0.96494 D59 3.05547 0.00000 -0.00004 0.00002 -0.00002 3.05545 D60 3.08504 0.00000 -0.00004 0.00002 -0.00002 3.08502 D61 -1.10168 0.00000 -0.00003 0.00002 -0.00001 -1.10169 D62 0.98882 0.00000 -0.00003 0.00002 -0.00001 0.98882 D63 2.36968 0.00000 0.00000 -0.00001 -0.00001 2.36967 D64 -0.78750 0.00000 0.00000 -0.00001 -0.00001 -0.78751 D65 -1.76457 0.00000 0.00000 -0.00001 -0.00001 -1.76458 D66 1.36144 0.00000 0.00000 -0.00001 0.00000 1.36143 D67 0.30966 0.00000 -0.00001 -0.00001 -0.00002 0.30964 D68 -2.84752 0.00000 -0.00001 -0.00001 -0.00001 -2.84753 D69 -0.01465 0.00000 -0.00001 0.00000 -0.00001 -0.01466 D70 3.13764 0.00000 0.00000 0.00000 0.00000 3.13764 D71 3.10446 0.00000 -0.00002 0.00000 -0.00002 3.10444 D72 -0.02643 0.00000 -0.00001 0.00000 -0.00001 -0.02645 D73 2.83196 0.00000 0.00001 -0.00001 0.00001 2.83197 D74 -0.30742 0.00000 0.00002 0.00000 0.00001 -0.30741 D75 -0.32083 0.00000 0.00001 -0.00001 0.00000 -0.32082 D76 2.82298 0.00000 0.00001 -0.00001 0.00000 2.82299 D77 3.13258 0.00000 0.00000 0.00000 0.00000 3.13259 D78 -0.02753 0.00000 -0.00001 0.00000 -0.00001 -0.02754 D79 -0.01121 0.00000 0.00000 0.00000 0.00000 -0.01121 D80 3.11186 0.00000 -0.00001 0.00000 -0.00001 3.11185 D81 -3.13624 0.00000 0.00001 0.00000 0.00001 -3.13623 D82 -0.00113 0.00000 -0.00001 0.00000 -0.00001 -0.00115 D83 0.00753 0.00000 0.00001 0.00000 0.00001 0.00753 D84 -3.14055 0.00000 -0.00001 0.00000 -0.00001 -3.14057 D85 0.00729 0.00000 -0.00001 0.00000 -0.00001 0.00728 D86 3.13922 0.00000 -0.00001 0.00000 -0.00001 3.13921 D87 -3.11603 0.00000 0.00000 0.00000 0.00000 -3.11603 D88 0.01590 0.00000 0.00000 0.00000 0.00000 0.01590 D89 3.13798 0.00000 -0.00001 0.00000 -0.00001 3.13798 D90 0.00039 0.00000 0.00001 0.00000 0.00001 0.00040 D91 0.00604 0.00000 -0.00001 0.00000 -0.00001 0.00603 D92 -3.13156 0.00000 0.00001 0.00000 0.00001 -3.13155 D93 3.14158 0.00000 0.00002 0.00000 0.00002 -3.14159 D94 0.00315 0.00000 0.00002 0.00000 0.00002 0.00317 D95 -0.00402 0.00000 0.00000 0.00000 0.00000 -0.00401 D96 3.14074 0.00000 0.00000 0.00000 0.00000 3.14074 D97 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00001 D98 -3.13508 0.00000 0.00001 0.00000 0.00001 -3.13507 D99 3.13842 0.00000 -0.00001 0.00000 -0.00001 3.13841 D100 0.00333 0.00000 0.00001 0.00000 0.00001 0.00334 D101 -3.10964 0.00000 -0.00001 0.00000 -0.00001 -3.10965 D102 0.02722 0.00000 -0.00002 0.00000 -0.00002 0.02720 D103 0.00175 0.00000 0.00001 0.00000 0.00000 0.00175 D104 3.13862 0.00000 -0.00001 0.00000 -0.00001 3.13861 D105 -0.02217 0.00000 0.00002 0.00001 0.00003 -0.02214 D106 3.10871 0.00000 0.00001 0.00000 0.00001 3.10872 D107 -3.13281 0.00000 0.00001 0.00001 0.00001 -3.13279 D108 -0.00193 0.00000 0.00000 0.00000 0.00000 -0.00193 D109 3.13919 0.00000 -0.00002 0.00000 -0.00002 3.13917 D110 -0.00043 0.00000 0.00000 0.00000 0.00000 -0.00043 D111 0.00236 0.00000 0.00000 0.00000 0.00000 0.00235 D112 -3.13726 0.00000 0.00001 0.00000 0.00001 -3.13725 D113 -3.14044 0.00000 0.00002 0.00000 0.00002 -3.14042 D114 0.00062 0.00000 0.00000 0.00000 0.00000 0.00062 D115 -0.00083 0.00000 0.00000 0.00000 0.00000 -0.00083 D116 3.14023 0.00000 -0.00001 0.00000 -0.00001 3.14022 D117 0.00069 0.00000 0.00000 0.00000 0.00000 0.00069 D118 3.14117 0.00000 0.00000 0.00000 -0.00001 3.14116 D119 -3.14037 0.00000 0.00002 0.00000 0.00002 -3.14036 D120 0.00011 0.00000 0.00001 0.00000 0.00001 0.00012 D121 3.13177 0.00000 -0.00001 -0.00001 -0.00001 3.13176 D122 0.00071 0.00000 0.00000 0.00000 0.00000 0.00071 D123 -0.00873 0.00000 0.00000 -0.00001 -0.00001 -0.00874 D124 -3.13979 0.00000 0.00001 0.00000 0.00001 -3.13978 Item Value Threshold Converged? Maximum Force 0.000004 0.000002 NO RMS Force 0.000001 0.000001 YES Maximum Displacement 0.000126 0.000006 NO RMS Displacement 0.000031 0.000004 NO Predicted change in Energy=-4.267089D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992901 7.927691 6.677247 2 9 0 -2.007019 10.812342 2.835654 3 9 0 2.412039 9.469450 -0.000105 4 8 0 1.072982 8.393432 4.471210 5 7 0 1.117248 11.169699 5.084433 6 7 0 2.151764 10.906551 5.914734 7 7 0 2.699649 12.550853 4.462359 8 7 0 -0.511386 7.358180 6.486227 9 7 0 3.789810 4.281893 11.978584 10 6 0 3.071508 11.759327 5.503168 11 6 0 1.464061 12.145317 4.227284 12 6 0 -0.104889 10.396141 5.145312 13 6 0 -0.064487 9.169023 4.193431 14 6 0 -1.365200 8.319444 4.372162 15 6 0 -1.373767 7.104244 3.433533 16 6 0 -1.499385 7.859305 5.800359 17 6 0 -2.209263 7.235662 8.040541 18 6 0 -0.890948 7.007100 7.765330 19 6 0 2.997861 4.744243 11.268429 20 6 0 0.109683 6.428971 8.681395 21 6 0 -0.108387 6.398460 10.064221 22 6 0 0.832836 5.843616 10.916359 23 6 0 2.017518 5.316170 10.389618 24 6 0 2.251278 5.348911 9.010529 25 6 0 1.300593 5.902580 8.167335 26 6 0 0.062456 9.652385 2.751355 27 6 0 1.187983 9.325462 1.997137 28 6 0 1.313261 9.799684 0.701569 29 6 0 0.352942 10.600270 0.105806 30 6 0 -0.775599 10.932580 0.846861 31 6 0 -0.899268 10.457746 2.141292 32 1 0 4.042586 11.816655 5.974260 33 1 0 0.794590 12.524715 3.468801 34 1 0 0.904677 7.946530 5.320416 35 1 0 -2.219799 8.957038 4.135848 36 1 0 -2.757780 7.022045 8.945759 37 1 0 -1.011559 6.825588 10.485839 38 1 0 0.658255 5.825467 11.985915 39 1 0 3.169991 4.940408 8.605427 40 1 0 1.475405 5.924243 7.098180 41 1 0 1.961295 8.705443 2.430148 42 1 0 0.485447 10.953806 -0.909425 43 1 0 -1.558925 11.555854 0.432549 44 1 0 -0.946219 11.045168 4.900705 45 1 0 -0.210283 10.061440 6.177616 46 1 0 -0.494600 6.482319 3.614663 47 1 0 -2.270382 6.502895 3.599929 48 1 0 -1.365034 7.426659 2.389961 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.904183 0.000000 3 F 8.727969 5.419684 0.000000 4 O 4.649185 4.244123 4.789943 0.000000 5 N 5.471837 3.865975 5.515421 2.843530 0.000000 6 N 5.993548 5.175431 6.092481 3.092458 1.352357 7 N 7.660580 5.274592 5.430594 4.464334 2.190561 8 N 2.553184 5.243552 7.421347 2.764464 4.375518 9 N 9.348860 12.642910 13.126234 8.980344 10.105136 10 C 7.268903 5.814107 5.997037 4.048245 2.083778 11 C 6.607208 3.970120 5.092126 3.780090 1.344178 12 C 4.096423 3.020900 5.802500 2.419223 1.447660 13 C 4.035574 2.884006 4.879466 1.404471 2.488591 14 C 2.848912 2.997887 5.891245 2.441315 3.846276 15 C 3.717707 3.808997 5.631732 2.953873 5.045647 16 C 1.733263 4.215163 7.178941 2.944317 4.279957 17 C 1.718011 6.318575 9.539300 4.985348 5.939773 18 C 2.539610 6.326704 8.790613 4.078010 5.342967 19 C 8.191613 11.531797 12.233178 7.951347 9.114000 20 C 3.986076 7.607040 9.482289 4.744755 6.035547 21 C 4.704313 8.679824 10.820083 6.054529 7.004656 22 C 6.078627 9.902061 11.610760 6.935357 7.903127 23 C 6.760624 10.171882 11.196059 6.737153 7.951055 24 C 6.292514 9.279616 9.909401 5.591325 7.112091 25 C 4.975492 7.966987 8.981367 4.462901 6.105771 26 C 5.265207 2.373886 3.622781 2.358819 2.976253 27 C 6.429385 3.622425 2.346918 2.646307 3.596890 28 C 7.599745 4.074808 1.344885 4.030567 4.596179 29 C 7.843544 3.614757 2.351564 4.944224 5.069038 30 C 6.923814 2.342254 3.608204 4.795877 4.647163 31 C 5.599944 1.354618 4.065349 3.685062 3.638034 32 H 8.069468 6.888920 6.622771 4.774533 3.125371 33 H 6.765489 3.343966 4.897357 4.260261 2.133177 34 H 4.127040 4.781725 5.735797 0.974268 3.238780 35 H 2.848851 2.275507 6.230779 3.357459 4.114799 36 H 2.453899 7.229341 10.618160 6.047895 6.865036 37 H 4.432349 8.683920 11.343106 6.555852 7.251090 38 H 6.777333 10.756388 12.649864 7.952184 8.740820 39 H 7.114982 9.724778 9.754070 5.780360 7.444139 40 H 4.914951 7.361380 7.989457 3.627645 5.630121 41 H 6.571667 4.511206 2.587085 2.247751 3.718898 42 H 8.877717 4.500890 2.596523 5.987649 6.030930 43 H 7.363159 2.555096 4.506532 5.765296 5.380618 44 H 4.130819 2.333225 6.146440 3.360557 2.075370 45 H 3.541959 3.867922 6.737305 2.709399 2.045881 46 H 4.208329 4.652243 5.517069 2.615978 5.170089 47 H 3.467271 4.384610 6.609520 3.938444 5.954734 48 H 4.613221 3.474714 4.914438 3.348160 5.237581 6 7 8 9 10 6 N 0.000000 7 N 2.261261 0.000000 8 N 4.473244 6.432002 0.000000 9 N 9.129051 11.227547 7.624291 0.000000 10 C 1.320053 1.359440 5.759656 9.917610 0.000000 11 C 2.203398 1.321514 5.649947 11.283847 2.088242 12 C 2.438240 3.602033 3.345520 9.962245 3.475030 13 C 3.300553 4.376019 2.955636 9.967359 4.273119 14 C 4.630517 5.868216 2.474328 10.036614 5.726810 15 C 5.748327 6.878718 3.182315 10.375264 6.761188 16 C 4.757066 6.436828 1.302951 8.885039 6.015941 17 C 6.083835 8.071683 2.305144 7.760272 7.401915 18 C 5.280959 7.384796 1.379648 6.862052 6.588027 19 C 8.206825 10.361211 6.482047 1.159858 9.080477 20 C 5.645638 7.873095 2.463314 5.387461 6.876498 21 C 6.530652 8.781679 3.726327 4.831209 7.723590 22 C 7.238034 9.493479 4.871028 3.508703 8.325258 23 C 7.162050 9.377545 5.079530 2.595296 8.154910 24 C 6.362485 8.529647 4.247538 3.509267 7.353081 25 C 5.553236 7.738458 2.868477 4.832024 6.673485 26 C 3.993132 4.275914 4.420627 11.308276 4.589779 27 C 4.333161 4.331929 5.187483 11.482002 4.665150 28 C 5.394935 4.861537 6.538543 12.796499 5.476038 29 C 6.088777 5.318962 7.208882 13.881528 6.153497 30 C 5.852646 5.269534 6.681961 13.747359 6.096305 31 C 4.873303 4.766618 5.351282 12.526010 5.363150 32 H 2.099295 2.151365 6.393651 9.637865 1.080837 33 H 3.231557 2.148742 6.124012 12.220142 3.147828 34 H 3.266521 5.015773 1.926268 8.129254 4.389302 35 H 5.106428 6.101073 3.316520 10.930732 6.141687 36 H 6.955582 8.969511 3.347920 7.718640 8.262800 37 H 6.896076 9.101321 4.065799 5.634875 8.114198 38 H 8.056502 10.295728 5.827850 3.491319 9.113752 39 H 6.623554 8.677851 4.887654 3.492279 7.492086 40 H 5.165403 7.235903 2.525470 5.645541 6.256181 41 H 4.125953 4.411602 4.937717 10.681006 4.472386 42 H 7.024812 6.025721 8.283590 14.884019 6.961173 43 H 6.651704 5.946835 7.440755 14.657094 6.869752 44 H 3.262663 3.968827 4.036934 10.875120 4.124938 45 H 2.522417 4.196069 2.737429 9.113459 3.756042 46 H 5.645122 6.910060 3.002215 9.651592 6.643071 47 H 6.656266 7.875455 3.486587 10.576419 7.732281 48 H 6.074664 6.861039 4.184829 11.331534 6.938802 11 12 13 14 15 11 C 0.000000 12 C 2.522696 0.000000 13 C 3.346032 1.553553 0.000000 14 C 4.760569 2.549278 1.563837 0.000000 15 C 5.839154 3.921329 2.560268 1.535516 0.000000 16 C 5.443021 2.968037 2.521213 1.506480 2.487522 17 C 7.220731 4.774869 4.810219 3.917146 4.684000 18 C 6.668217 4.355225 4.256220 3.668890 4.359704 19 C 10.329867 8.891770 8.888883 8.909370 9.277195 20 C 7.372249 5.318681 5.261182 4.931395 5.495150 21 C 8.340791 6.338544 6.491851 6.137532 6.787146 22 C 9.211602 7.410115 7.553892 7.334004 7.902593 23 C 9.215092 7.603517 7.587618 7.528095 7.942616 24 C 8.348071 6.779821 6.569662 6.589191 6.879320 25 C 7.383934 5.594649 5.322124 5.229820 5.568221 26 C 3.218318 2.512410 1.526217 2.538100 3.003519 27 C 3.605740 3.567755 2.533152 3.629264 3.682337 28 C 4.237381 4.702527 3.806445 4.778966 4.684991 29 C 4.539640 5.064375 4.351022 5.133807 5.126157 30 C 4.232502 4.383412 3.849071 4.427624 4.658844 31 C 3.575553 3.107888 2.562994 3.125093 3.625053 32 H 3.131890 4.461678 5.200899 6.636366 7.615707 33 H 1.080477 2.854921 3.538894 4.813009 5.838195 34 H 4.374661 2.655274 1.924542 2.488090 3.075887 35 H 4.872813 2.750069 2.166478 1.092112 2.154498 36 H 8.144683 5.732866 5.869239 4.953818 5.683915 37 H 8.578911 6.487844 6.781078 6.303468 7.067097 38 H 10.039232 8.262403 8.510260 8.263385 8.882996 39 H 8.601688 7.243083 6.914386 7.064444 7.216399 40 H 6.851564 5.129220 4.619245 4.608384 4.789554 41 H 3.912758 3.807846 2.725411 3.871173 3.833178 42 H 5.363130 6.108954 5.433876 6.185460 6.094020 43 H 4.887323 5.066487 4.698356 5.102198 5.371873 44 H 2.733729 1.090368 2.190344 2.807930 4.226851 45 H 3.309044 1.090314 2.180517 2.761892 4.198654 46 H 6.023388 4.220517 2.781789 2.169511 1.092032 47 H 6.795334 4.715393 3.510906 2.171531 1.092349 48 H 5.800454 4.242375 2.824847 2.173979 1.092277 16 17 18 19 20 16 C 0.000000 17 C 2.431311 0.000000 18 C 2.226557 1.365993 0.000000 19 C 7.734896 6.613665 5.702198 0.000000 20 C 3.596570 2.537510 1.474677 4.227603 0.000000 21 C 4.716933 3.034777 2.503547 3.719587 1.400248 22 C 5.972915 4.411631 3.775462 2.453550 2.420879 23 C 6.316442 5.202720 4.266768 1.435438 2.792165 24 C 5.538478 4.939346 3.764798 2.453797 2.421010 25 C 4.155865 3.756631 2.486850 3.720114 1.399861 26 C 3.866641 6.243136 5.748605 10.258997 6.749667 27 C 4.882219 7.240945 6.555059 10.498575 7.364217 28 C 6.137891 8.534805 7.909095 11.834436 8.745737 29 C 6.585738 8.991413 8.551400 12.879938 9.539373 30 C 5.874184 8.214112 7.955370 12.694235 9.079986 31 C 4.527782 6.848288 6.598244 11.451478 7.747384 32 H 6.812070 8.021262 7.118955 8.895993 7.198850 33 H 5.697766 7.609075 7.193419 11.234961 8.049740 34 H 2.453052 4.195359 3.175595 7.072123 3.772424 35 H 2.120050 4.267303 4.329116 9.790063 5.699088 36 H 3.489714 1.079779 2.208778 6.611398 2.940063 37 H 4.822889 2.753568 2.729224 4.584746 2.161136 38 H 6.859519 5.077134 4.648615 2.675366 3.403674 39 H 6.179921 5.875684 4.633379 2.675760 3.403979 40 H 3.778647 4.023014 2.686502 4.593610 2.150934 41 H 4.904139 7.143551 6.283616 9.740677 6.905713 42 H 7.650928 10.059222 9.629243 13.898598 10.611274 43 H 6.517777 8.773172 8.654885 13.585972 9.854575 44 H 3.356351 5.095703 4.951275 9.788019 6.059523 45 H 2.579439 3.930831 3.509007 8.030015 4.423360 46 H 2.771814 4.805829 4.202443 8.590595 5.102919 47 H 2.697439 4.501080 4.416744 9.468534 5.611726 48 H 3.440356 5.716490 5.412520 10.249751 6.538525 21 22 23 24 25 21 C 0.000000 22 C 1.385602 0.000000 23 C 2.407635 1.399688 0.000000 24 C 2.789237 2.426705 1.399143 0.000000 25 C 2.414394 2.789159 2.407572 1.386121 0.000000 26 C 8.005950 9.042539 8.998227 7.904942 6.702750 27 C 8.679042 9.581331 9.337895 8.132111 7.056921 28 C 10.062240 10.964635 10.698419 9.472491 8.421712 29 C 10.818414 11.820496 11.681152 10.510688 9.378410 30 C 10.293841 11.396465 11.419710 10.343347 9.121448 31 C 8.937343 10.064402 10.147823 9.122092 7.867789 32 H 7.957085 8.390711 8.114960 7.366100 6.877818 33 H 9.046874 10.005232 10.067590 9.182857 8.135412 34 H 5.091809 5.978461 5.818421 4.709342 3.526958 35 H 6.793379 8.061471 8.385727 7.534695 6.162447 36 H 2.942635 4.261981 5.272401 5.281500 4.281301 37 H 1.084398 2.133404 3.385692 3.873399 3.401977 38 H 2.146850 1.083862 2.157578 3.408481 3.872996 39 H 3.873210 3.408590 2.157018 1.083981 2.147638 40 H 3.395686 3.872711 3.390753 2.142445 1.083569 41 H 8.239225 9.026586 8.651213 7.392687 6.419336 42 H 11.896416 12.887354 12.720006 11.529896 10.419544 43 H 11.021429 12.176226 12.282827 11.252802 9.998163 44 H 6.996839 8.149188 8.469552 7.717641 6.493476 45 H 5.341676 6.429139 6.724704 6.024335 4.851581 46 H 6.461656 7.448812 7.319198 6.159533 4.928046 47 H 6.817052 7.974633 8.117529 7.145047 5.828673 48 H 7.844146 8.946291 8.938139 7.824748 6.542662 26 27 28 29 30 26 C 0.000000 27 C 1.393749 0.000000 28 C 2.405791 1.385308 0.000000 29 C 2.825208 2.428902 1.384949 0.000000 30 C 2.443017 2.785968 2.380735 1.390395 0.000000 31 C 1.394882 2.378963 2.720502 2.394065 1.384310 32 H 5.559912 5.492933 6.270459 7.037885 7.091313 33 H 3.049758 3.543413 3.918213 3.899779 3.446007 34 H 3.196772 3.609140 4.993482 5.876980 5.634937 35 H 2.758445 4.040149 4.998684 5.055735 4.099502 36 H 7.296784 8.316136 9.604963 10.031204 9.209423 37 H 8.304609 9.118410 10.487229 11.129023 10.480122 38 H 10.013859 10.597464 11.981648 12.807378 12.337628 39 H 8.132014 8.174750 9.462081 10.593080 10.567362 40 H 5.898335 6.137714 7.480773 8.486368 8.320423 41 H 2.146034 1.081634 2.145995 3.402901 3.867496 42 H 3.908187 3.404873 2.147691 1.083161 2.162226 43 H 3.410122 3.868862 3.377271 2.162207 1.083386 44 H 2.752630 3.992858 4.928410 4.987666 4.058995 45 H 3.461355 4.469141 5.690061 6.121637 5.430969 46 H 3.332407 3.678442 4.770680 5.476123 5.248286 47 H 4.010174 4.743006 5.666727 5.989925 5.425483 48 H 2.668743 3.205879 3.956663 4.270903 3.875574 31 32 33 34 35 31 C 0.000000 32 H 6.400015 0.000000 33 H 2.983923 4.162710 0.000000 34 H 4.434777 5.025122 4.939673 0.000000 35 H 2.823860 7.125633 4.718031 3.490942 0.000000 36 H 7.845947 8.835331 8.537902 5.235588 5.212376 37 H 9.101463 8.414836 9.218516 5.622283 6.806269 38 H 10.990927 9.137178 10.836961 6.999179 8.928241 39 H 9.422575 7.413989 9.463042 4.995970 8.072192 40 H 7.124777 6.524885 7.563208 2.752421 5.623859 41 H 3.367020 5.154818 4.126359 3.169548 4.522639 42 H 3.386795 7.796337 4.661779 6.930395 6.063020 43 H 2.135601 7.883877 3.961888 6.556508 4.572202 44 H 2.821636 5.160997 2.696261 3.633665 2.562674 45 H 4.113839 4.605327 3.796732 2.539837 3.070289 46 H 4.258943 7.389784 6.180116 2.647921 3.061402 47 H 4.432654 8.586446 6.758222 3.889107 2.512486 48 H 3.076729 7.833366 5.640749 3.742916 2.474026 36 37 38 39 40 36 H 0.000000 37 H 2.336606 0.000000 38 H 4.726906 2.457387 0.000000 39 H 6.291860 4.957339 4.303469 0.000000 40 H 4.747481 4.298098 4.956555 2.472114 0.000000 41 H 8.219287 8.790100 10.065031 7.332837 5.455427 42 H 11.095130 12.212094 13.878743 11.571522 9.507799 43 H 9.719436 11.124013 13.085622 11.529211 9.238660 44 H 5.985794 7.000203 8.945379 8.242344 6.075938 45 H 4.836349 5.447344 7.241143 6.598900 4.561291 46 H 5.816690 6.899140 8.475753 6.380787 4.040700 47 H 5.393049 7.007462 8.908456 7.556059 5.157860 48 H 6.714309 8.125851 9.936792 8.085784 5.700234 41 42 43 44 45 41 H 0.000000 42 H 4.287891 0.000000 43 H 4.950474 2.518493 0.000000 44 H 4.475668 5.984615 4.538792 0.000000 45 H 4.538502 7.176803 6.087521 1.771955 0.000000 46 H 3.518064 6.435997 6.082713 4.762085 4.411312 47 H 4.911893 6.909375 6.005902 4.906900 4.853011 48 H 3.563898 5.172136 4.573763 4.424121 4.756243 46 47 48 46 H 0.000000 47 H 1.775962 0.000000 48 H 1.774635 1.771162 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2319120 0.0729732 0.0655470 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.4771552811 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4346990554 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-13308.chk" B after Tr= -0.000024 0.000006 -0.000006 Rot= 1.000000 0.000000 0.000000 0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 6.88D-15 for 3657. Iteration 1 A*A^-1 deviation from orthogonality is 3.74D-15 for 1364 734. Iteration 1 A^-1*A deviation from unit magnitude is 6.88D-15 for 3657. Iteration 1 A^-1*A deviation from orthogonality is 3.34D-15 for 3042 2472. Error on total polarization charges = 0.01037 SCF Done: E(RwB97XD) = -1794.99735037 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 -0.000000099 0.000002116 0.000000894 2 9 0.000000083 0.000001606 0.000001270 3 9 -0.000002017 -0.000000396 -0.000000392 4 8 -0.000000628 0.000000152 -0.000000117 5 7 0.000000839 -0.000000669 0.000000457 6 7 0.000001640 -0.000001009 -0.000000443 7 7 0.000001460 -0.000001173 0.000000841 8 7 -0.000000368 0.000000535 0.000000112 9 7 -0.000000285 -0.000003281 -0.000001942 10 6 0.000003402 -0.000001718 -0.000000976 11 6 0.000001985 -0.000000865 -0.000001136 12 6 0.000001343 0.000000833 0.000000501 13 6 0.000000253 -0.000000225 0.000000061 14 6 -0.000000422 0.000001792 0.000000869 15 6 -0.000001953 0.000001086 0.000000440 16 6 -0.000001050 0.000001398 0.000000646 17 6 0.000000472 0.000001177 0.000000533 18 6 -0.000000088 0.000000160 0.000000535 19 6 0.000000395 -0.000002215 -0.000001498 20 6 0.000000021 -0.000000150 -0.000000063 21 6 0.000000688 -0.000000846 0.000000228 22 6 -0.000000130 -0.000000642 -0.000000589 23 6 -0.000000412 -0.000001912 -0.000001515 24 6 -0.000000617 -0.000001793 -0.000001507 25 6 -0.000000131 -0.000000987 -0.000000649 26 6 -0.000000300 0.000000619 0.000000141 27 6 -0.000001053 -0.000000170 -0.000000219 28 6 -0.000000851 0.000000205 -0.000000657 29 6 -0.000000723 0.000000498 0.000000376 30 6 -0.000000210 0.000001349 0.000000679 31 6 0.000000179 0.000001620 0.000000711 32 1 0.000002305 -0.000002494 -0.000000980 33 1 0.000001648 0.000000009 0.000000402 34 1 -0.000000206 -0.000000816 0.000000060 35 1 -0.000000391 0.000001699 0.000001118 36 1 0.000000522 0.000001517 0.000000957 37 1 0.000001065 0.000000220 0.000000394 38 1 0.000000840 -0.000001144 -0.000000364 39 1 -0.000000823 -0.000002282 -0.000001701 40 1 -0.000000876 -0.000001058 -0.000000750 41 1 -0.000001132 -0.000000618 -0.000000676 42 1 -0.000000972 0.000000836 0.000000273 43 1 -0.000000120 0.000001938 0.000001147 44 1 0.000001358 0.000000740 0.000000912 45 1 0.000001091 0.000000136 0.000000492 46 1 -0.000001988 0.000000881 0.000000022 47 1 -0.000001818 0.000001946 0.000000762 48 1 -0.000001926 0.000001394 0.000000340 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003402 RMS 0.000001120 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000000703 RMS 0.000000187 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= -4.17D-10 DEPred=-4.27D-10 R= 9.78D-01 Trust test= 9.78D-01 RLast= 1.53D-04 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 0 0 -1 -1 0 -1 ITU= 0 -1 0 0 -1 0 -1 0 -1 -1 -1 0 0 -1 -1 0 0 -1 0 -1 ITU= 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 0 0 -1 ITU= 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 -1 -1 0 -1 -1 0 -1 -1 0 ITU= 0 -1 0 0 -1 0 -1 -1 0 0 -1 -1 -1 -1 0 0 -1 0 -1 0 Eigenvalues --- 0.00017 0.00221 0.00391 0.00471 0.00662 Eigenvalues --- 0.00730 0.00965 0.01109 0.01233 0.01551 Eigenvalues --- 0.01669 0.01727 0.01847 0.01953 0.02020 Eigenvalues --- 0.02035 0.02121 0.02125 0.02164 0.02200 Eigenvalues --- 0.02221 0.02232 0.02261 0.02330 0.02395 Eigenvalues --- 0.02457 0.02518 0.02615 0.02750 0.02929 Eigenvalues --- 0.03210 0.03328 0.03863 0.03990 0.04641 Eigenvalues --- 0.04778 0.05066 0.05258 0.05390 0.05512 Eigenvalues --- 0.05742 0.05848 0.06263 0.07308 0.07688 Eigenvalues --- 0.08109 0.08686 0.08906 0.09449 0.11310 Eigenvalues --- 0.12571 0.13010 0.13909 0.14186 0.14326 Eigenvalues --- 0.14657 0.14747 0.14943 0.15325 0.15552 Eigenvalues --- 0.15756 0.15931 0.15945 0.16097 0.16361 Eigenvalues --- 0.16872 0.18546 0.18587 0.19441 0.20873 Eigenvalues --- 0.21328 0.21658 0.21834 0.22231 0.22535 Eigenvalues --- 0.22704 0.22950 0.23369 0.23953 0.24220 Eigenvalues --- 0.24494 0.24831 0.25756 0.26844 0.27663 Eigenvalues --- 0.29402 0.29613 0.29793 0.30926 0.31270 Eigenvalues --- 0.31989 0.32538 0.33214 0.34166 0.34335 Eigenvalues --- 0.34432 0.34594 0.34996 0.35215 0.35356 Eigenvalues --- 0.35368 0.35559 0.35574 0.35642 0.35772 Eigenvalues --- 0.36090 0.36198 0.36560 0.36964 0.37575 Eigenvalues --- 0.37834 0.39407 0.39527 0.40089 0.40881 Eigenvalues --- 0.42015 0.43211 0.43681 0.44549 0.44982 Eigenvalues --- 0.45216 0.46062 0.46863 0.47449 0.47977 Eigenvalues --- 0.48388 0.49553 0.49722 0.50318 0.52259 Eigenvalues --- 0.52893 0.53903 0.54140 0.57025 0.58496 Eigenvalues --- 0.60332 0.64699 1.27004 En-DIIS/RFO-DIIS IScMMF= 0 using points: 157 156 155 154 153 RFO step: Lambda=-1.89741745D-11. DidBck=T Rises=F RFO-DIIS coefs: 0.09996 0.02104 0.01692 0.83136 0.03072 Iteration 1 RMS(Cart)= 0.00002300 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27539 0.00000 0.00000 -0.00001 -0.00001 3.27538 R2 3.24657 0.00000 0.00000 0.00000 0.00000 3.24657 R3 2.55986 0.00000 0.00000 0.00000 0.00000 2.55986 R4 2.54146 0.00000 0.00000 0.00000 0.00000 2.54146 R5 2.65407 0.00000 0.00000 0.00000 0.00000 2.65406 R6 1.84110 0.00000 0.00000 0.00000 0.00000 1.84110 R7 2.55558 0.00000 0.00000 0.00000 0.00000 2.55559 R8 2.54013 0.00000 0.00000 0.00000 0.00000 2.54013 R9 2.73568 0.00000 0.00000 0.00000 0.00000 2.73568 R10 2.49454 0.00000 0.00000 0.00000 0.00000 2.49454 R11 2.56897 0.00000 0.00000 0.00000 0.00000 2.56897 R12 2.49730 0.00000 0.00000 0.00000 0.00000 2.49730 R13 2.46222 0.00000 0.00000 0.00000 0.00000 2.46222 R14 2.60716 0.00000 0.00000 0.00000 0.00000 2.60716 R15 2.19181 0.00000 0.00000 0.00000 0.00000 2.19182 R16 2.04249 0.00000 0.00000 0.00000 0.00000 2.04249 R17 2.04181 0.00000 0.00000 0.00000 0.00000 2.04181 R18 2.93579 0.00000 0.00000 0.00001 0.00001 2.93580 R19 2.06050 0.00000 0.00000 0.00000 0.00000 2.06050 R20 2.06040 0.00000 0.00000 0.00000 0.00000 2.06040 R21 2.95522 0.00000 0.00000 0.00000 0.00000 2.95523 R22 2.88413 0.00000 0.00000 0.00000 0.00000 2.88413 R23 2.90170 0.00000 0.00000 0.00000 0.00000 2.90170 R24 2.84683 0.00000 0.00000 -0.00001 -0.00001 2.84683 R25 2.06379 0.00000 0.00000 0.00000 0.00000 2.06379 R26 2.06364 0.00000 0.00000 0.00000 0.00000 2.06364 R27 2.06424 0.00000 0.00000 0.00000 0.00000 2.06424 R28 2.06410 0.00000 0.00000 0.00000 0.00000 2.06411 R29 2.58135 0.00000 0.00000 0.00000 0.00000 2.58135 R30 2.04049 0.00000 0.00000 0.00000 0.00000 2.04049 R31 2.78673 0.00000 0.00000 0.00000 0.00000 2.78674 R32 2.71258 0.00000 0.00000 -0.00001 -0.00001 2.71258 R33 2.64609 0.00000 0.00000 0.00000 0.00000 2.64608 R34 2.64535 0.00000 0.00000 0.00000 0.00000 2.64536 R35 2.61841 0.00000 0.00000 0.00000 0.00000 2.61840 R36 2.04922 0.00000 0.00000 0.00000 0.00000 2.04922 R37 2.64503 0.00000 0.00000 0.00000 0.00000 2.64502 R38 2.04820 0.00000 0.00000 0.00000 0.00000 2.04820 R39 2.64400 0.00000 0.00000 0.00000 0.00000 2.64399 R40 2.61939 0.00000 0.00000 0.00000 0.00000 2.61939 R41 2.04843 0.00000 0.00000 0.00000 0.00000 2.04843 R42 2.04765 0.00000 0.00000 0.00000 0.00000 2.04765 R43 2.63380 0.00000 0.00000 0.00000 0.00000 2.63381 R44 2.63594 0.00000 0.00000 0.00000 0.00000 2.63595 R45 2.61785 0.00000 0.00000 0.00000 0.00000 2.61785 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61717 0.00000 0.00000 0.00000 0.00000 2.61717 R48 2.62746 0.00000 0.00000 0.00000 0.00000 2.62746 R49 2.04688 0.00000 0.00000 0.00000 0.00000 2.04688 R50 2.61597 0.00000 0.00000 0.00000 0.00000 2.61597 R51 2.04730 0.00000 0.00000 0.00000 0.00000 2.04730 A1 1.56333 0.00000 0.00000 0.00000 0.00000 1.56332 A2 1.86063 0.00000 0.00000 0.00000 0.00000 1.86064 A3 1.91280 0.00000 0.00000 0.00000 0.00000 1.91279 A4 2.11298 0.00000 0.00000 0.00000 0.00000 2.11298 A5 2.25553 0.00000 0.00000 0.00000 0.00000 2.25553 A6 1.78837 0.00000 0.00000 0.00000 0.00001 1.78838 A7 1.78571 0.00000 0.00000 0.00000 0.00001 1.78572 A8 1.95767 0.00000 0.00000 0.00000 0.00000 1.95767 A9 2.00894 0.00000 0.00000 -0.00001 -0.00001 2.00893 A10 2.12277 0.00000 0.00000 0.00000 0.00000 2.12277 A11 2.15146 0.00000 0.00000 0.00000 0.00001 2.15146 A12 1.92894 0.00000 0.00000 0.00000 0.00000 1.92893 A13 2.14437 0.00000 0.00000 0.00000 0.00000 2.14436 A14 2.20985 0.00000 0.00000 0.00001 0.00001 2.20986 A15 1.95449 0.00000 0.00000 0.00000 0.00000 1.95449 A16 1.90064 0.00000 0.00000 -0.00001 -0.00001 1.90064 A17 1.86028 0.00000 0.00000 0.00000 0.00000 1.86027 A18 1.93134 0.00000 0.00000 0.00000 0.00000 1.93134 A19 1.91788 0.00000 0.00000 0.00000 0.00000 1.91787 A20 1.89709 0.00000 0.00000 0.00000 0.00001 1.89710 A21 1.91354 0.00000 0.00000 0.00000 0.00000 1.91354 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0.00000 0.00000 0.00000 -3.13978 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000115 0.000006 NO RMS Displacement 0.000023 0.000004 NO Predicted change in Energy=-4.076037D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992893 7.927711 6.677249 2 9 0 -2.007023 10.812333 2.835661 3 9 0 2.412027 9.469457 -0.000117 4 8 0 1.072999 8.393445 4.471220 5 7 0 1.117259 11.169718 5.084423 6 7 0 2.151777 10.906588 5.914728 7 7 0 2.699654 12.550872 4.462336 8 7 0 -0.511385 7.358175 6.486228 9 7 0 3.789777 4.281857 11.978599 10 6 0 3.071522 11.759361 5.503154 11 6 0 1.464064 12.145330 4.227265 12 6 0 -0.104878 10.396155 5.145307 13 6 0 -0.064474 9.169026 4.193434 14 6 0 -1.365187 8.319445 4.372170 15 6 0 -1.373761 7.104243 3.433543 16 6 0 -1.499380 7.859311 5.800364 17 6 0 -2.209260 7.235672 8.040540 18 6 0 -0.890945 7.007097 7.765333 19 6 0 2.997839 4.744213 11.268435 20 6 0 0.109684 6.428965 8.681401 21 6 0 -0.108403 6.398422 10.064223 22 6 0 0.832815 5.843575 10.916362 23 6 0 2.017506 5.316149 10.389625 24 6 0 2.251288 5.348920 9.010544 25 6 0 1.300609 5.902597 8.167349 26 6 0 0.062455 9.652378 2.751354 27 6 0 1.187976 9.325452 1.997127 28 6 0 1.313246 9.799677 0.701559 29 6 0 0.352923 10.600257 0.105799 30 6 0 -0.775613 10.932569 0.846859 31 6 0 -0.899274 10.457739 2.141296 32 1 0 4.042601 11.816697 5.974244 33 1 0 0.794586 12.524715 3.468780 34 1 0 0.904694 7.946536 5.320423 35 1 0 -2.219785 8.957037 4.135848 36 1 0 -2.757781 7.022071 8.945759 37 1 0 -1.011581 6.825536 10.485843 38 1 0 0.658220 5.825406 11.985915 39 1 0 3.170010 4.940438 8.605443 40 1 0 1.475439 5.924277 7.098196 41 1 0 1.961293 8.705434 2.430130 42 1 0 0.485422 10.953800 -0.909431 43 1 0 -1.558939 11.555844 0.432549 44 1 0 -0.946206 11.045182 4.900693 45 1 0 -0.210268 10.061461 6.177614 46 1 0 -0.494600 6.482311 3.614668 47 1 0 -2.270378 6.502900 3.599946 48 1 0 -1.365032 7.426652 2.389968 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.904159 0.000000 3 F 8.727964 5.419683 0.000000 4 O 4.649188 4.244126 4.789954 0.000000 5 N 5.471842 3.865979 5.515420 2.843531 0.000000 6 N 5.993561 5.175437 6.092493 3.092469 1.352357 7 N 7.660584 5.274599 5.430593 4.464335 2.190560 8 N 2.553183 5.243546 7.421356 2.764473 4.375545 9 N 9.348860 12.642916 13.126273 8.980355 10.105180 10 C 7.268918 5.814120 5.997048 4.048255 2.083784 11 C 6.607208 3.970125 5.092120 3.780091 1.344177 12 C 4.096424 3.020898 5.802497 2.419222 1.447662 13 C 4.035571 2.884008 4.879467 1.404470 2.488599 14 C 2.848906 2.997883 5.891245 2.441319 3.846284 15 C 3.717703 3.808991 5.631736 2.953887 5.045658 16 C 1.733259 4.215151 7.178946 2.944326 4.279973 17 C 1.718011 6.318557 9.539301 4.985349 5.939788 18 C 2.539614 6.326698 8.790624 4.078016 5.342993 19 C 8.191612 11.531799 12.233208 7.951354 9.114039 20 C 3.986082 7.607039 9.482306 4.744764 6.035578 21 C 4.704317 8.679831 10.820110 6.054545 7.004707 22 C 6.078630 9.902068 11.610790 6.935372 7.903178 23 C 6.760628 10.171885 11.196087 6.737163 7.951094 24 C 6.292524 9.279615 9.909423 5.591328 7.112112 25 C 4.975504 7.966983 8.981383 4.462902 6.105785 26 C 5.265194 2.373887 3.622782 2.358824 2.976263 27 C 6.429377 3.622427 2.346917 2.646318 3.596903 28 C 7.599734 4.074807 1.344885 4.030577 4.596185 29 C 7.843529 3.614757 2.351561 4.944233 5.069043 30 C 6.923795 2.342256 3.608201 4.795884 4.647165 31 C 5.599924 1.354617 4.065350 3.685067 3.638037 32 H 8.069486 6.888933 6.622787 4.774544 3.125378 33 H 6.765479 3.343965 4.897343 4.260257 2.133175 34 H 4.127047 4.781729 5.735808 0.974269 3.238794 35 H 2.848846 2.275494 6.230768 3.357460 4.114804 36 H 2.453895 7.229316 10.618160 6.047896 6.865044 37 H 4.432355 8.683935 11.343138 6.555875 7.251153 38 H 6.777333 10.756398 12.649898 7.952201 8.740880 39 H 7.114992 9.724773 9.754087 5.780356 7.444146 40 H 4.914970 7.361374 7.989465 3.627638 5.630118 41 H 6.571669 4.511210 2.587082 2.247766 3.718920 42 H 8.877702 4.500890 2.596524 5.987660 6.030930 43 H 7.363141 2.555100 4.506527 5.765304 5.380619 44 H 4.130823 2.333218 6.146429 3.360557 2.075369 45 H 3.541966 3.867917 6.737304 2.709397 2.045881 46 H 4.208331 4.652243 5.517082 2.616005 5.170112 47 H 3.467262 4.384598 6.609526 3.938458 5.954742 48 H 4.613216 3.474712 4.914442 3.348178 5.237595 6 7 8 9 10 6 N 0.000000 7 N 2.261256 0.000000 8 N 4.473285 6.432030 0.000000 9 N 9.129110 11.227609 7.624295 0.000000 10 C 1.320055 1.359440 5.759695 9.917679 0.000000 11 C 2.203398 1.321516 5.649971 11.283898 2.088249 12 C 2.438245 3.602035 3.345540 9.962272 3.475039 13 C 3.300567 4.376025 2.955641 9.967370 4.273134 14 C 4.630533 5.868223 2.474320 10.036610 5.726826 15 C 5.748349 6.878727 3.182304 10.375258 6.761209 16 C 4.757092 6.436843 1.302951 8.885041 6.015967 17 C 6.083860 8.071700 2.305141 7.760270 7.401942 18 C 5.280997 7.384824 1.379649 6.862049 6.588066 19 C 8.206879 10.361265 6.482048 1.159859 9.080539 20 C 5.645683 7.873132 2.463320 5.387455 6.876544 21 C 6.530719 8.781740 3.726335 4.831201 7.723661 22 C 7.238101 9.493544 4.871034 3.508695 8.325332 23 C 7.162105 9.377596 5.079534 2.595293 8.154970 24 C 6.362519 8.529674 4.247545 3.509263 7.353116 25 C 5.553262 7.738476 2.868483 4.832017 6.673511 26 C 3.993149 4.275926 4.420627 11.308293 4.589800 27 C 4.333186 4.331947 5.187489 11.482030 4.665178 28 C 5.394953 4.861548 6.538547 12.796530 5.476057 29 C 6.088791 5.318972 7.208884 13.881554 6.153515 30 C 5.852655 5.269540 6.681960 13.747378 6.096319 31 C 4.873311 4.766625 5.351279 12.526023 5.363164 32 H 2.099299 2.151369 6.393694 9.637946 1.080837 33 H 3.231557 2.148749 6.124025 12.220185 3.147837 34 H 3.266546 5.015786 1.926278 8.129261 4.389325 35 H 5.106439 6.101076 3.316516 10.930732 6.141699 36 H 6.955601 8.969522 3.347919 7.718641 8.262822 37 H 6.896152 9.101394 4.065811 5.634862 8.114281 38 H 8.056577 10.295804 5.827857 3.491311 9.113838 39 H 6.623571 8.677862 4.887657 3.492280 7.492103 40 H 5.165410 7.235899 2.525478 5.645533 6.256185 41 H 4.125990 4.411625 4.937730 10.681042 4.472422 42 H 7.024821 6.025723 8.283593 14.884049 6.961184 43 H 6.651709 5.946838 7.440754 14.657112 6.869761 44 H 3.262663 3.968823 4.036955 10.875149 4.124942 45 H 2.522421 4.196069 2.737457 9.113486 3.756049 46 H 5.645159 6.910082 3.002213 9.651593 6.643107 47 H 6.656286 7.875462 3.486571 10.576405 7.732301 48 H 6.074688 6.861050 4.184824 11.331534 6.938826 11 12 13 14 15 11 C 0.000000 12 C 2.522696 0.000000 13 C 3.346037 1.553557 0.000000 14 C 4.760574 2.549284 1.563838 0.000000 15 C 5.839161 3.921337 2.560272 1.535516 0.000000 16 C 5.443033 2.968049 2.521216 1.506476 2.487519 17 C 7.220743 4.774877 4.810217 3.917137 4.683989 18 C 6.668241 4.355244 4.256225 3.668885 4.359697 19 C 10.329912 8.891794 8.888889 8.909363 9.277185 20 C 7.372280 5.318703 5.261189 4.931393 5.495145 21 C 8.340845 6.338582 6.491867 6.137532 6.787137 22 C 9.211657 7.410150 7.553907 7.334003 7.902585 23 C 9.215134 7.603542 7.587627 7.528092 7.942610 24 C 8.348094 6.779834 6.569665 6.589190 6.879322 25 C 7.383949 5.594658 5.322124 5.229819 5.568225 26 C 3.218328 2.512412 1.526216 2.538093 3.003512 27 C 3.605753 3.567761 2.533154 3.629260 3.682331 28 C 4.237385 4.702527 3.806445 4.778962 4.684987 29 C 4.539644 5.064374 4.351024 5.133803 5.126152 30 C 4.232503 4.383409 3.849074 4.427621 4.658840 31 C 3.575555 3.107883 2.562995 3.125088 3.625048 32 H 3.131899 4.461688 5.200914 6.636384 7.615731 33 H 1.080478 2.854916 3.538892 4.813007 5.838192 34 H 4.374674 2.655285 1.924545 2.488093 3.075895 35 H 4.872814 2.750073 2.166477 1.092113 2.154492 36 H 8.144689 5.732868 5.869234 4.953808 5.683907 37 H 8.578976 6.487893 6.781103 6.303475 7.067092 38 H 10.039297 8.262444 8.510278 8.263384 8.882986 39 H 8.601696 7.243085 6.914381 7.064440 7.216402 40 H 6.851561 5.129218 4.619239 4.608384 4.789566 41 H 3.912776 3.807859 2.725416 3.871173 3.833175 42 H 5.363126 6.108950 5.433879 6.185458 6.094019 43 H 4.887322 5.066484 4.698360 5.102199 5.371872 44 H 2.733722 1.090369 2.190349 2.807940 4.226858 45 H 3.309043 1.090314 2.180520 2.761900 4.198664 46 H 6.023407 4.220535 2.781801 2.169515 1.092030 47 H 6.795337 4.715397 3.510907 2.171528 1.092349 48 H 5.800463 4.242385 2.824856 2.173983 1.092279 16 17 18 19 20 16 C 0.000000 17 C 2.431305 0.000000 18 C 2.226559 1.365994 0.000000 19 C 7.734895 6.613664 5.702193 0.000000 20 C 3.596575 2.537515 1.474678 4.227596 0.000000 21 C 4.716938 3.034779 2.503548 3.719580 1.400247 22 C 5.972919 4.411633 3.775462 2.453545 2.420878 23 C 6.316445 5.202723 4.266767 1.435434 2.792163 24 C 5.538486 4.939356 3.764802 2.453789 2.421012 25 C 4.155873 3.756641 2.486855 3.720104 1.399862 26 C 3.866636 6.243128 5.748606 10.259007 6.749672 27 C 4.882220 7.240942 6.555066 10.498596 7.364230 28 C 6.137890 8.534800 7.909100 11.834459 8.745750 29 C 6.585734 8.991404 8.551402 12.879957 9.539382 30 C 5.874178 8.214100 7.955370 12.694247 9.079991 31 C 4.527774 6.848274 6.598242 11.451486 7.747386 32 H 6.812099 8.021293 7.118997 8.896067 7.198902 33 H 5.697768 7.609077 7.193434 11.234997 8.049763 34 H 2.453064 4.195364 3.175602 7.072126 3.772431 35 H 2.120048 4.267298 4.329116 9.790060 5.699090 36 H 3.489707 1.079779 2.208780 6.611401 2.940071 37 H 4.822898 2.753571 2.729229 4.584736 2.161138 38 H 6.859522 5.077133 4.648614 2.675364 3.403673 39 H 6.179926 5.875693 4.633382 2.675756 3.403979 40 H 3.778660 4.023031 2.686512 4.593598 2.150937 41 H 4.904147 7.143558 6.283630 9.740705 6.905734 42 H 7.650925 10.059213 9.629246 13.898619 10.611285 43 H 6.517771 8.773160 8.654885 13.585984 9.854580 44 H 3.356365 5.095715 4.951297 9.788045 6.059548 45 H 2.579456 3.930846 3.509033 8.030040 4.423387 46 H 2.771819 4.805826 4.202442 8.590592 5.102920 47 H 2.697430 4.501062 4.416729 9.468516 5.611715 48 H 3.440356 5.716482 5.412517 10.249746 6.538524 21 22 23 24 25 21 C 0.000000 22 C 1.385600 0.000000 23 C 2.407632 1.399687 0.000000 24 C 2.789237 2.426705 1.399140 0.000000 25 C 2.414392 2.789156 2.407566 1.386119 0.000000 26 C 8.005965 9.042554 8.998238 7.904947 6.702752 27 C 8.679064 9.581356 9.337915 8.132125 7.056930 28 C 10.062261 10.964659 10.698440 9.472506 8.421722 29 C 10.818432 11.820516 11.681170 10.510700 9.378418 30 C 10.293855 11.396481 11.419722 10.343355 9.121452 31 C 8.937354 10.064414 10.147832 9.122096 7.867790 32 H 7.957164 8.390795 8.115030 7.366142 6.877848 33 H 9.046918 10.005277 10.067624 9.182873 8.135420 34 H 5.091823 5.978473 5.818427 4.709343 3.526956 35 H 6.793385 8.061476 8.385728 7.534697 6.162449 36 H 2.942636 4.261984 5.272408 5.281516 4.281317 37 H 1.084398 2.133399 3.385687 3.873399 3.401978 38 H 2.146848 1.083862 2.157578 3.408481 3.872992 39 H 3.873210 3.408590 2.157019 1.083981 2.147635 40 H 3.395686 3.872708 3.390746 2.142440 1.083569 41 H 8.239255 9.026618 8.651241 7.392708 6.419352 42 H 11.896436 12.887376 12.720026 11.529911 10.419554 43 H 11.021443 12.176241 12.282838 11.252810 9.998167 44 H 6.996880 8.149227 8.469580 7.717658 6.493489 45 H 5.341719 6.429177 6.724731 6.024350 4.851592 46 H 6.461653 7.448809 7.319198 6.159542 4.928058 47 H 6.817032 7.974613 8.117516 7.145047 5.828677 48 H 7.844143 8.946288 8.938138 7.824754 6.542669 26 27 28 29 30 26 C 0.000000 27 C 1.393750 0.000000 28 C 2.405792 1.385307 0.000000 29 C 2.825210 2.428902 1.384948 0.000000 30 C 2.443020 2.785969 2.380733 1.390394 0.000000 31 C 1.394883 2.378965 2.720502 2.394067 1.384313 32 H 5.559933 5.492963 6.270483 7.037905 7.091329 33 H 3.049760 3.543417 3.918208 3.899775 3.446001 34 H 3.196777 3.609150 4.993491 5.876989 5.634945 35 H 2.758431 4.040136 4.998669 5.055719 4.099488 36 H 7.296773 8.316133 9.604957 10.031192 9.209406 37 H 8.304631 9.118440 10.487256 11.129048 10.480143 38 H 10.013878 10.597493 11.981676 12.807403 12.337647 39 H 8.132013 8.174757 9.462091 10.593087 10.567365 40 H 5.898330 6.137715 7.480775 8.486369 8.320423 41 H 2.146037 1.081634 2.145994 3.402900 3.867497 42 H 3.908190 3.404875 2.147692 1.083162 2.162224 43 H 3.410126 3.868862 3.377268 2.162204 1.083386 44 H 2.752628 3.992857 4.928401 4.987656 4.058984 45 H 3.461356 4.469147 5.690062 6.121636 5.430966 46 H 3.332408 3.678445 4.770684 5.476125 5.248288 47 H 4.010166 4.743000 5.666723 5.989918 5.425475 48 H 2.668740 3.205872 3.956658 4.270898 3.875571 31 32 33 34 35 31 C 0.000000 32 H 6.400030 0.000000 33 H 2.983917 4.162721 0.000000 34 H 4.434782 5.025146 4.939680 0.000000 35 H 2.823844 7.125646 4.718023 3.490946 0.000000 36 H 7.845928 8.835357 8.537898 5.235592 5.212368 37 H 9.101482 8.414925 9.218571 5.622305 6.806283 38 H 10.990942 9.137274 10.837016 6.999194 8.928246 39 H 9.422573 7.414011 9.463044 4.995962 8.072190 40 H 7.124774 6.524891 7.563201 2.752409 5.623862 41 H 3.367023 5.154857 4.126368 3.169562 4.522631 42 H 3.386797 7.796352 4.661769 6.930405 6.063006 43 H 2.135605 7.883888 3.961880 6.556517 4.572192 44 H 2.821625 5.161002 2.696248 3.633678 2.562682 45 H 4.113834 4.605335 3.796727 2.539848 3.070296 46 H 4.258945 7.389822 6.180124 2.647939 3.061399 47 H 4.432645 8.586468 6.758215 3.889114 2.512477 48 H 3.076728 7.833392 5.640747 3.742928 2.474020 36 37 38 39 40 36 H 0.000000 37 H 2.336600 0.000000 38 H 4.726904 2.457379 0.000000 39 H 6.291878 4.957338 4.303469 0.000000 40 H 4.747504 4.298102 4.956553 2.472105 0.000000 41 H 8.219295 8.790137 10.065068 7.332850 5.455432 42 H 11.095117 12.212119 13.878769 11.571533 9.507804 43 H 9.719417 11.124034 13.085640 11.529213 9.238661 44 H 5.985799 7.000256 8.945424 8.242348 6.075941 45 H 4.836356 5.447398 7.241187 6.598903 4.561291 46 H 5.816689 6.899139 8.475748 6.380798 4.040721 47 H 5.393034 7.007441 8.908431 7.556064 5.157877 48 H 6.714301 8.125851 9.936787 8.085791 5.700248 41 42 43 44 45 41 H 0.000000 42 H 4.287891 0.000000 43 H 4.950475 2.518487 0.000000 44 H 4.475674 5.984601 4.538781 0.000000 45 H 4.538516 7.176800 6.087517 1.771959 0.000000 46 H 3.518070 6.436002 6.082716 4.762101 4.411333 47 H 4.911890 6.909372 6.005897 4.906904 4.853018 48 H 3.563893 5.172135 4.573763 4.424129 4.756255 46 47 48 46 H 0.000000 47 H 1.775958 0.000000 48 H 1.774633 1.771163 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2319121 0.0729729 0.0655468 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.4747713101 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4323151488 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-13308.chk" B after Tr= -0.000029 0.000002 0.000000 Rot= 1.000000 0.000000 0.000000 0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 8.22D-15 for 3672. Iteration 1 A*A^-1 deviation from orthogonality is 2.76D-15 for 1282 226. Iteration 1 A^-1*A deviation from unit magnitude is 8.22D-15 for 3672. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2887 847. Error on total polarization charges = 0.01037 SCF Done: E(RwB97XD) = -1794.99735037 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 -0.000000888 0.000001834 0.000001936 2 9 -0.000000178 0.000002201 0.000001544 3 9 -0.000001809 -0.000001191 -0.000000677 4 8 -0.000000406 -0.000001174 0.000000102 5 7 0.000001681 -0.000000672 0.000001376 6 7 0.000002171 -0.000003060 0.000000068 7 7 0.000000880 0.000000369 -0.000000852 8 7 0.000001106 0.000000158 0.000001913 9 7 -0.000001402 -0.000002532 -0.000003604 10 6 -0.000002072 -0.000002311 -0.000002609 11 6 0.000004652 -0.000001251 -0.000000354 12 6 0.000001853 0.000000907 -0.000000079 13 6 -0.000000850 0.000000930 0.000001383 14 6 -0.000000872 0.000003169 -0.000001517 15 6 -0.000002961 0.000001289 -0.000001103 16 6 0.000001248 0.000000896 0.000000496 17 6 0.000000756 0.000001039 0.000002478 18 6 -0.000000921 0.000000840 -0.000000908 19 6 0.000003386 -0.000004028 0.000002573 20 6 -0.000000011 -0.000000418 -0.000001538 21 6 -0.000000323 0.000000795 0.000000651 22 6 -0.000000847 -0.000000968 0.000000070 23 6 0.000000401 -0.000001650 -0.000001006 24 6 -0.000001510 -0.000001461 -0.000002570 25 6 -0.000001608 -0.000000769 -0.000003034 26 6 0.000000536 0.000001631 -0.000001031 27 6 -0.000001875 0.000000255 0.000000779 28 6 0.000000061 0.000000077 -0.000001073 29 6 -0.000001017 0.000001944 0.000000376 30 6 -0.000000987 0.000000807 0.000002775 31 6 0.000001689 0.000000626 -0.000001438 32 1 0.000001866 -0.000002383 -0.000001165 33 1 0.000002898 0.000000153 0.000000788 34 1 -0.000000724 0.000000174 -0.000001374 35 1 -0.000000251 0.000001833 0.000001559 36 1 0.000000715 0.000001097 0.000000955 37 1 0.000000936 0.000000094 -0.000000211 38 1 0.000001157 -0.000001259 -0.000000447 39 1 -0.000000508 -0.000002717 -0.000001579 40 1 -0.000001477 -0.000000577 -0.000000288 41 1 -0.000001164 -0.000000474 -0.000000276 42 1 -0.000000809 0.000000292 0.000000520 43 1 -0.000000367 0.000001770 0.000001452 44 1 0.000001539 -0.000000113 0.000001446 45 1 0.000000674 0.000000044 0.000000539 46 1 -0.000000584 0.000000428 0.000000648 47 1 -0.000001823 0.000001969 0.000000599 48 1 -0.000001963 0.000001385 0.000001706 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004652 RMS 0.000001509 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000003402 RMS 0.000000772 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= 3.11D-10 DEPred=-4.08D-11 R=-7.63D+00 Trust test=-7.63D+00 RLast= 1.09D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 0 0 -1 -1 0 ITU= -1 0 -1 0 0 -1 0 -1 0 -1 -1 -1 0 0 -1 -1 0 0 -1 0 ITU= -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 0 0 ITU= -1 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 -1 -1 0 -1 -1 0 -1 -1 ITU= 0 0 -1 0 0 -1 0 -1 -1 0 0 -1 -1 -1 -1 0 0 -1 0 -1 Eigenvalues --- 0.00136 0.00216 0.00354 0.00423 0.00579 Eigenvalues --- 0.00786 0.00948 0.01007 0.01340 0.01390 Eigenvalues --- 0.01618 0.01782 0.01825 0.01938 0.02012 Eigenvalues --- 0.02044 0.02111 0.02119 0.02133 0.02189 Eigenvalues --- 0.02219 0.02244 0.02264 0.02280 0.02397 Eigenvalues --- 0.02452 0.02490 0.02633 0.02779 0.02865 Eigenvalues --- 0.03071 0.03637 0.03960 0.04118 0.04297 Eigenvalues --- 0.04531 0.04740 0.04983 0.05366 0.05503 Eigenvalues --- 0.05654 0.05746 0.06362 0.06615 0.07386 Eigenvalues --- 0.07956 0.08604 0.08947 0.09481 0.11769 Eigenvalues --- 0.12087 0.12930 0.13640 0.13719 0.14252 Eigenvalues --- 0.14485 0.14753 0.14978 0.15339 0.15589 Eigenvalues --- 0.15678 0.15813 0.15937 0.16059 0.16113 Eigenvalues --- 0.16392 0.18173 0.18925 0.19150 0.20730 Eigenvalues --- 0.21382 0.21655 0.22005 0.22213 0.22605 Eigenvalues --- 0.22658 0.22923 0.23093 0.23934 0.24101 Eigenvalues --- 0.24517 0.24764 0.25050 0.26406 0.27644 Eigenvalues --- 0.28387 0.29686 0.30059 0.30452 0.31024 Eigenvalues --- 0.31782 0.32633 0.33279 0.33962 0.34236 Eigenvalues --- 0.34459 0.34638 0.34734 0.34981 0.35379 Eigenvalues --- 0.35491 0.35546 0.35565 0.35622 0.35882 Eigenvalues --- 0.36009 0.36229 0.36506 0.36736 0.37570 Eigenvalues --- 0.38512 0.39141 0.39489 0.40385 0.40595 Eigenvalues --- 0.41363 0.43005 0.43520 0.44095 0.44673 Eigenvalues --- 0.45206 0.45890 0.46533 0.47244 0.47433 Eigenvalues --- 0.48568 0.49291 0.49538 0.49903 0.50864 Eigenvalues --- 0.51013 0.53421 0.53860 0.54985 0.58689 Eigenvalues --- 0.60444 0.66912 1.25834 En-DIIS/RFO-DIIS IScMMF= 0 using points: 158 157 156 155 154 RFO step: Lambda=-2.79403159D-10. DidBck=T Rises=F RFO-DIIS coefs: 0.01197 0.08223 0.02714 0.01672 0.86194 Iteration 1 RMS(Cart)= 0.00002618 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27538 0.00000 0.00001 0.00000 0.00001 3.27539 R2 3.24657 0.00000 0.00000 0.00000 0.00000 3.24657 R3 2.55986 0.00000 0.00000 0.00000 0.00000 2.55986 R4 2.54146 0.00000 0.00000 0.00000 0.00000 2.54146 R5 2.65406 0.00000 0.00000 0.00000 0.00000 2.65407 R6 1.84110 0.00000 0.00000 0.00000 0.00000 1.84110 R7 2.55559 0.00000 0.00000 0.00000 0.00000 2.55559 R8 2.54013 0.00000 0.00000 0.00000 0.00000 2.54013 R9 2.73568 0.00000 0.00000 0.00000 -0.00001 2.73568 R10 2.49454 0.00000 0.00000 0.00000 0.00000 2.49454 R11 2.56897 0.00000 0.00000 0.00000 0.00000 2.56897 R12 2.49730 0.00000 0.00000 0.00000 0.00000 2.49730 R13 2.46222 0.00000 0.00000 0.00000 0.00000 2.46222 R14 2.60716 0.00000 0.00000 0.00000 0.00000 2.60716 R15 2.19182 0.00000 0.00000 0.00000 0.00000 2.19181 R16 2.04249 0.00000 0.00000 0.00000 0.00000 2.04249 R17 2.04181 0.00000 0.00000 0.00000 0.00000 2.04180 R18 2.93580 0.00000 -0.00001 0.00000 -0.00001 2.93579 R19 2.06050 0.00000 0.00000 0.00000 0.00000 2.06050 R20 2.06040 0.00000 0.00000 0.00000 0.00000 2.06040 R21 2.95523 0.00000 0.00000 0.00000 0.00000 2.95522 R22 2.88413 0.00000 0.00000 0.00000 0.00000 2.88413 R23 2.90170 0.00000 0.00000 0.00000 0.00000 2.90171 R24 2.84683 0.00000 0.00001 0.00000 0.00001 2.84684 R25 2.06379 0.00000 0.00000 0.00000 0.00000 2.06379 R26 2.06364 0.00000 0.00000 0.00000 0.00001 2.06364 R27 2.06424 0.00000 0.00000 0.00000 0.00000 2.06424 R28 2.06411 0.00000 0.00000 0.00000 0.00000 2.06410 R29 2.58135 0.00000 0.00000 0.00000 0.00000 2.58135 R30 2.04049 0.00000 0.00000 0.00000 0.00000 2.04049 R31 2.78674 0.00000 0.00000 0.00000 0.00000 2.78674 R32 2.71258 0.00000 0.00001 0.00000 0.00001 2.71259 R33 2.64608 0.00000 0.00000 0.00000 0.00000 2.64609 R34 2.64536 0.00000 0.00000 0.00000 0.00000 2.64535 R35 2.61840 0.00000 0.00000 0.00000 0.00000 2.61841 R36 2.04922 0.00000 0.00000 0.00000 0.00000 2.04921 R37 2.64502 0.00000 0.00000 0.00000 0.00000 2.64503 R38 2.04820 0.00000 0.00000 0.00000 0.00000 2.04820 R39 2.64399 0.00000 0.00000 0.00000 0.00001 2.64400 R40 2.61939 0.00000 0.00000 0.00000 0.00000 2.61939 R41 2.04843 0.00000 0.00000 0.00000 0.00000 2.04843 R42 2.04765 0.00000 0.00000 0.00000 0.00000 2.04765 R43 2.63381 0.00000 0.00000 0.00000 0.00000 2.63380 R44 2.63595 0.00000 0.00000 0.00000 0.00000 2.63595 R45 2.61785 0.00000 0.00000 0.00000 0.00000 2.61785 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61717 0.00000 0.00000 0.00000 0.00000 2.61717 R48 2.62746 0.00000 0.00000 0.00000 0.00000 2.62746 R49 2.04688 0.00000 0.00000 0.00000 0.00000 2.04688 R50 2.61597 0.00000 0.00000 0.00000 -0.00001 2.61597 R51 2.04730 0.00000 0.00000 0.00000 0.00000 2.04730 A1 1.56332 0.00000 0.00000 0.00000 0.00000 1.56332 A2 1.86064 0.00000 0.00000 0.00000 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0.00000 0.00000 0.00000 -3.13978 Item Value Threshold Converged? Maximum Force 0.000003 0.000002 NO RMS Force 0.000001 0.000001 YES Maximum Displacement 0.000122 0.000006 NO RMS Displacement 0.000026 0.000004 NO Predicted change in Energy=-3.205350D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992904 7.927693 6.677244 2 9 0 -2.007023 10.812345 2.835654 3 9 0 2.412028 9.469451 -0.000116 4 8 0 1.072983 8.393428 4.471204 5 7 0 1.117255 11.169686 5.084439 6 7 0 2.151765 10.906535 5.914746 7 7 0 2.699661 12.550839 4.462379 8 7 0 -0.511389 7.358180 6.486221 9 7 0 3.789805 4.281906 11.978598 10 6 0 3.071515 11.759308 5.503186 11 6 0 1.464075 12.145302 4.227290 12 6 0 -0.104886 10.396133 5.145314 13 6 0 -0.064488 9.169019 4.193427 14 6 0 -1.365204 8.319444 4.372157 15 6 0 -1.373774 7.104242 3.433527 16 6 0 -1.499389 7.859304 5.800355 17 6 0 -2.209262 7.235661 8.040536 18 6 0 -0.890947 7.007100 7.765324 19 6 0 2.997862 4.744259 11.268437 20 6 0 0.109686 6.428975 8.681390 21 6 0 -0.108391 6.398456 10.064216 22 6 0 0.832831 5.843617 10.916357 23 6 0 2.017521 5.316182 10.389620 24 6 0 2.251290 5.348932 9.010533 25 6 0 1.300604 5.902597 8.167335 26 6 0 0.062452 9.652386 2.751351 27 6 0 1.187975 9.325460 1.997129 28 6 0 1.313252 9.799687 0.701562 29 6 0 0.352935 10.600276 0.105803 30 6 0 -0.775604 10.932588 0.846861 31 6 0 -0.899271 10.457752 2.141291 32 1 0 4.042591 11.816632 5.974285 33 1 0 0.794609 12.524705 3.468807 34 1 0 0.904682 7.946524 5.320411 35 1 0 -2.219802 8.957039 4.135845 36 1 0 -2.757778 7.022045 8.945754 37 1 0 -1.011567 6.825578 10.485831 38 1 0 0.658245 5.825462 11.985912 39 1 0 3.170009 4.940441 8.605434 40 1 0 1.475423 5.924265 7.098181 41 1 0 1.961286 8.705437 2.430137 42 1 0 0.485438 10.953815 -0.909427 43 1 0 -1.558930 11.555865 0.432552 44 1 0 -0.946214 11.045162 4.900713 45 1 0 -0.210282 10.061427 6.177616 46 1 0 -0.494599 6.482324 3.614649 47 1 0 -2.270382 6.502887 3.599935 48 1 0 -1.365055 7.426655 2.389955 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.904182 0.000000 3 F 8.727969 5.419683 0.000000 4 O 4.649189 4.244128 4.789945 0.000000 5 N 5.471833 3.865985 5.515426 2.843523 0.000000 6 N 5.993541 5.175442 6.092498 3.092457 1.352357 7 N 7.660575 5.274606 5.430611 4.464328 2.190559 8 N 2.553185 5.243550 7.421347 2.764464 4.375505 9 N 9.348864 12.642914 13.126251 8.980351 10.105121 10 C 7.268897 5.814122 5.997057 4.048242 2.083779 11 C 6.607206 3.970133 5.092126 3.780079 1.344178 12 C 4.096420 3.020908 5.802503 2.419220 1.447659 13 C 4.035574 2.884010 4.879466 1.404472 2.488591 14 C 2.848913 2.997888 5.891245 2.441319 3.846275 15 C 3.717708 3.809000 5.631733 2.953878 5.045648 16 C 1.733263 4.215162 7.178942 2.944321 4.279952 17 C 1.718012 6.318573 9.539298 4.985347 5.939762 18 C 2.539613 6.326703 8.790613 4.078009 5.342953 19 C 8.191617 11.531799 12.233189 7.951350 9.113980 20 C 3.986078 7.607038 9.482290 4.744753 6.035528 21 C 4.704312 8.679823 10.820087 6.054530 7.004643 22 C 6.078627 9.902061 11.610768 6.935360 7.903112 23 C 6.760627 10.171881 11.196066 6.737154 7.951033 24 C 6.292520 9.279614 9.909405 5.591321 7.112062 25 C 4.975499 7.966985 8.981367 4.462895 6.105742 26 C 5.265207 2.373887 3.622781 2.358822 2.976257 27 C 6.429385 3.622426 2.346918 2.646310 3.596895 28 C 7.599745 4.074807 1.344885 4.030570 4.596186 29 C 7.843544 3.614756 2.351563 4.944227 5.069046 30 C 6.923813 2.342253 3.608204 4.795881 4.647171 31 C 5.599944 1.354619 4.065349 3.685066 3.638041 32 H 8.069460 6.888935 6.622798 4.774531 3.125373 33 H 6.765490 3.343981 4.897351 4.260251 2.133177 34 H 4.127048 4.781733 5.735800 0.974269 3.238771 35 H 2.848851 2.275507 6.230777 3.357462 4.114800 36 H 2.453899 7.229338 10.618158 6.047893 6.865025 37 H 4.432345 8.683919 11.343110 6.555855 7.251082 38 H 6.777331 10.756388 12.649872 7.952188 8.740810 39 H 7.114991 9.724777 9.754073 5.780354 7.444105 40 H 4.914963 7.361379 7.989455 3.627635 5.630088 41 H 6.571667 4.511206 2.587086 2.247752 3.718901 42 H 8.877717 4.500890 2.596523 5.987652 6.030938 43 H 7.363158 2.555094 4.506532 5.765299 5.380627 44 H 4.130813 2.333236 6.146444 3.360554 2.075371 45 H 3.541954 3.867928 6.737308 2.709397 2.045881 46 H 4.208338 4.652241 5.517058 2.615974 5.170079 47 H 3.467268 4.384622 6.609526 3.938444 5.954733 48 H 4.613218 3.474718 4.914449 3.348175 5.237593 6 7 8 9 10 6 N 0.000000 7 N 2.261259 0.000000 8 N 4.473231 6.431988 0.000000 9 N 9.129030 11.227520 7.624299 0.000000 10 C 1.320054 1.359440 5.759642 9.917582 0.000000 11 C 2.203399 1.321513 5.649934 11.283828 2.088244 12 C 2.438239 3.602032 3.345510 9.962237 3.475031 13 C 3.300557 4.376021 2.955632 9.967363 4.273123 14 C 4.630518 5.868217 2.474327 10.036621 5.726811 15 C 5.748331 6.878722 3.182315 10.375276 6.761192 16 C 4.757061 6.436823 1.302952 8.885046 6.015937 17 C 6.083820 8.071669 2.305142 7.760271 7.401901 18 C 5.280941 7.384779 1.379648 6.862055 6.588009 19 C 8.206798 10.361180 6.482054 1.159858 9.080444 20 C 5.645613 7.873070 2.463316 5.387463 6.876471 21 C 6.530634 8.781659 3.726329 4.831209 7.723569 22 C 7.238014 9.493457 4.871031 3.508702 8.325235 23 C 7.162022 9.377513 5.079534 2.595297 8.154876 24 C 6.362448 8.529607 4.247543 3.509271 7.353038 25 C 5.553200 7.738422 2.868481 4.832027 6.673446 26 C 3.993143 4.275923 4.420625 11.308285 4.589791 27 C 4.333176 4.331942 5.187483 11.482016 4.665166 28 C 5.394952 4.861555 6.538543 12.796514 5.476057 29 C 6.088793 5.318982 7.208882 13.881540 6.153518 30 C 5.852660 5.269552 6.681960 13.747367 6.096323 31 C 4.873314 4.766631 5.351281 12.526017 5.363164 32 H 2.099296 2.151367 6.393637 9.637831 1.080837 33 H 3.231558 2.148741 6.124002 12.220126 3.147829 34 H 3.266514 5.015763 1.926270 8.129257 4.389293 35 H 5.106429 6.101076 3.316518 10.930737 6.141691 36 H 6.955565 8.969496 3.347918 7.718636 8.262783 37 H 6.896064 9.101307 4.065799 5.634873 8.114185 38 H 8.056486 10.295709 5.827853 3.491316 9.113733 39 H 6.623511 8.677804 4.887660 3.492285 7.492035 40 H 5.165363 7.235862 2.525476 5.645544 6.256137 41 H 4.125968 4.411612 4.937716 10.681022 4.472401 42 H 7.024828 6.025742 8.283590 14.884031 6.961193 43 H 6.651717 5.946854 7.440753 14.657101 6.869770 44 H 3.262661 3.968829 4.036923 10.875108 4.124940 45 H 2.522415 4.196067 2.737416 9.113449 3.756042 46 H 5.645116 6.910052 3.002222 9.651612 6.643064 47 H 6.656264 7.875459 3.486579 10.576418 7.732282 48 H 6.074680 6.861058 4.184833 11.331553 6.938821 11 12 13 14 15 11 C 0.000000 12 C 2.522696 0.000000 13 C 3.346029 1.553553 0.000000 14 C 4.760567 2.549277 1.563837 0.000000 15 C 5.839155 3.921331 2.560270 1.535517 0.000000 16 C 5.443016 2.968033 2.521212 1.506480 2.487523 17 C 7.220722 4.774861 4.810215 3.917145 4.683998 18 C 6.668203 4.355215 4.256217 3.668890 4.359705 19 C 10.329844 8.891759 8.888884 8.909376 9.277205 20 C 7.372229 5.318667 5.261177 4.931396 5.495153 21 C 8.340778 6.338536 6.491849 6.137533 6.787147 22 C 9.211586 7.410106 7.553891 7.334006 7.902596 23 C 9.215068 7.603504 7.587616 7.528099 7.942624 24 C 8.348039 6.779803 6.569657 6.589195 6.879331 25 C 7.383904 5.594630 5.322117 5.229824 5.568230 26 C 3.218319 2.512413 1.526218 2.538100 3.003523 27 C 3.605740 3.567758 2.533153 3.629263 3.682338 28 C 4.237384 4.702531 3.806446 4.778966 4.684994 29 C 4.539647 5.064380 4.351024 5.133807 5.126161 30 C 4.232510 4.383417 3.849074 4.427625 4.658850 31 C 3.575559 3.107892 2.562998 3.125095 3.625060 32 H 3.131893 4.461678 5.200904 6.636369 7.615713 33 H 1.080476 2.854923 3.538891 4.813010 5.838198 34 H 4.374650 2.655272 1.924545 2.488099 3.075895 35 H 4.872816 2.750070 2.166479 1.092112 2.154500 36 H 8.144673 5.732858 5.869235 4.953817 5.683913 37 H 8.578904 6.487840 6.781078 6.303467 7.067095 38 H 10.039220 8.262396 8.510261 8.263387 8.882999 39 H 8.601649 7.243062 6.914380 7.064450 7.216413 40 H 6.851528 5.129199 4.619237 4.608389 4.789568 41 H 3.912754 3.807848 2.725410 3.871171 3.833177 42 H 5.363137 6.108958 5.433878 6.185460 6.094024 43 H 4.887334 5.066492 4.698358 5.102199 5.371878 44 H 2.733734 1.090367 2.190344 2.807929 4.226854 45 H 3.309045 1.090314 2.180517 2.761890 4.198652 46 H 6.023376 4.220511 2.781782 2.169511 1.092033 47 H 6.795336 4.715393 3.510906 2.171532 1.092348 48 H 5.800466 4.242385 2.824858 2.173981 1.092277 16 17 18 19 20 16 C 0.000000 17 C 2.431308 0.000000 18 C 2.226558 1.365993 0.000000 19 C 7.734902 6.613666 5.702200 0.000000 20 C 3.596572 2.537510 1.474677 4.227605 0.000000 21 C 4.716934 3.034774 2.503546 3.719588 1.400249 22 C 5.972916 4.411629 3.775462 2.453551 2.420880 23 C 6.316446 5.202720 4.266769 1.435439 2.792166 24 C 5.538484 4.939349 3.764800 2.453800 2.421011 25 C 4.155871 3.756634 2.486853 3.720117 1.399862 26 C 3.866641 6.243134 5.748604 10.259001 6.749665 27 C 4.882220 7.240943 6.555059 10.498584 7.364216 28 C 6.137893 8.534804 7.909095 11.834446 8.745738 29 C 6.585739 8.991411 8.551400 12.879945 9.539372 30 C 5.874184 8.214110 7.955370 12.694240 9.079985 31 C 4.527783 6.848287 6.598244 11.451482 7.747382 32 H 6.812066 8.021244 7.118934 8.895953 7.198820 33 H 5.697764 7.609069 7.193409 11.234941 8.049725 34 H 2.453061 4.195361 3.175595 7.072123 3.772420 35 H 2.120049 4.267301 4.329115 9.790067 5.699088 36 H 3.489711 1.079779 2.208776 6.611396 2.940063 37 H 4.822888 2.753563 2.729222 4.584745 2.161136 38 H 6.859520 5.077131 4.648615 2.675366 3.403676 39 H 6.179928 5.875688 4.633382 2.675763 3.403980 40 H 3.778656 4.023021 2.686507 4.593612 2.150935 41 H 4.904140 7.143549 6.283615 9.740687 6.905713 42 H 7.650928 10.059220 9.629242 13.898605 10.611274 43 H 6.517776 8.773169 8.654884 13.585975 9.854573 44 H 3.356344 5.095692 4.951263 9.788005 6.059507 45 H 2.579431 3.930820 3.508994 8.030002 4.423344 46 H 2.771821 4.805836 4.202451 8.590613 5.102928 47 H 2.697433 4.501070 4.416734 9.468532 5.611717 48 H 3.440357 5.716487 5.412522 10.249768 6.538530 21 22 23 24 25 21 C 0.000000 22 C 1.385601 0.000000 23 C 2.407636 1.399689 0.000000 24 C 2.789237 2.426707 1.399144 0.000000 25 C 2.414395 2.789161 2.407573 1.386121 0.000000 26 C 8.005950 9.042541 8.998229 7.904941 6.702747 27 C 8.679045 9.581336 9.337900 8.132112 7.056920 28 C 10.062243 10.964641 10.698424 9.472493 8.421712 29 C 10.818415 11.820499 11.681156 10.510689 9.378410 30 C 10.293841 11.396467 11.419712 10.343348 9.121447 31 C 8.937344 10.064403 10.147825 9.122091 7.867788 32 H 7.957061 8.390683 8.114921 7.366051 6.877774 33 H 9.046864 10.005219 10.067570 9.182830 8.135387 34 H 5.091809 5.978462 5.818419 4.709335 3.526949 35 H 6.793378 8.061471 8.385729 7.534698 6.162449 36 H 2.942629 4.261976 5.272399 5.281502 4.281304 37 H 1.084398 2.133402 3.385692 3.873399 3.401978 38 H 2.146851 1.083862 2.157579 3.408483 3.872997 39 H 3.873211 3.408592 2.157019 1.083982 2.147639 40 H 3.395687 3.872712 3.390753 2.142444 1.083568 41 H 8.239229 9.026593 8.651219 7.392688 6.419335 42 H 11.896418 12.887357 12.720009 11.529898 10.419544 43 H 11.021428 12.176226 12.282827 11.252801 9.998161 44 H 6.996827 8.149175 8.469536 7.717622 6.493457 45 H 5.341666 6.429127 6.724688 6.024314 4.851559 46 H 6.461665 7.448823 7.319213 6.159549 4.928061 47 H 6.817040 7.974623 8.117525 7.145047 5.828673 48 H 7.844149 8.946298 8.938152 7.824764 6.542676 26 27 28 29 30 26 C 0.000000 27 C 1.393748 0.000000 28 C 2.405792 1.385308 0.000000 29 C 2.825208 2.428902 1.384948 0.000000 30 C 2.443018 2.785968 2.380734 1.390394 0.000000 31 C 1.394883 2.378963 2.720501 2.394064 1.384310 32 H 5.559925 5.492953 6.270484 7.037909 7.091334 33 H 3.049757 3.543409 3.918209 3.899782 3.446014 34 H 3.196777 3.609144 4.993486 5.876986 5.634943 35 H 2.758444 4.040147 4.998683 5.055734 4.099502 36 H 7.296782 8.316134 9.604962 10.031202 9.209421 37 H 8.304610 9.118413 10.487232 11.129025 10.480122 38 H 10.013862 10.597471 11.981655 12.807383 12.337631 39 H 8.132012 8.174751 9.462083 10.593081 10.567362 40 H 5.898331 6.137711 7.480771 8.486367 8.320423 41 H 2.146034 1.081635 2.145996 3.402901 3.867496 42 H 3.908187 3.404873 2.147690 1.083161 2.162226 43 H 3.410123 3.868862 3.377271 2.162207 1.083386 44 H 2.752633 3.992861 4.928414 4.987672 4.059002 45 H 3.461357 4.469144 5.690065 6.121641 5.430973 46 H 3.332399 3.678431 4.770670 5.476116 5.248282 47 H 4.010181 4.743010 5.666735 5.989937 5.425498 48 H 2.668757 3.205891 3.956675 4.270915 3.875585 31 32 33 34 35 31 C 0.000000 32 H 6.400031 0.000000 33 H 2.983928 4.162712 0.000000 34 H 4.434784 5.025113 4.939665 0.000000 35 H 2.823860 7.125636 4.718035 3.490950 0.000000 36 H 7.845945 8.835311 8.537897 5.235588 5.212374 37 H 9.101464 8.414819 9.218511 5.622285 6.806267 38 H 10.990929 9.137154 10.836952 6.999182 8.928240 39 H 9.422574 7.413929 9.463008 4.995961 8.072196 40 H 7.124776 6.524836 7.563179 2.752408 5.623864 41 H 3.367020 5.154837 4.126352 3.169550 4.522636 42 H 3.386794 7.796363 4.661782 6.930399 6.063020 43 H 2.135601 7.883897 3.961899 6.556514 4.572201 44 H 2.821642 5.160998 2.696270 3.633665 2.562675 45 H 4.113842 4.605325 3.796735 2.539834 3.070288 46 H 4.258940 7.389778 6.180105 2.647923 3.061403 47 H 4.432668 8.586446 6.758229 3.889107 2.512493 48 H 3.076742 7.833387 5.640761 3.742932 2.474025 36 37 38 39 40 36 H 0.000000 37 H 2.336597 0.000000 38 H 4.726900 2.457386 0.000000 39 H 6.291864 4.957340 4.303471 0.000000 40 H 4.747487 4.298099 4.956557 2.472113 0.000000 41 H 8.219285 8.790104 10.065039 7.332837 5.455422 42 H 11.095128 12.212095 13.878747 11.571523 9.507798 43 H 9.719432 11.124011 13.085622 11.529210 9.238659 44 H 5.985783 7.000193 8.945368 8.242322 6.075919 45 H 4.836338 5.447338 7.241135 6.598876 4.561267 46 H 5.816697 6.899146 8.475764 6.380807 4.040720 47 H 5.393038 7.007446 8.908444 7.556064 5.157866 48 H 6.714305 8.125851 9.936798 8.085805 5.700253 41 42 43 44 45 41 H 0.000000 42 H 4.287891 0.000000 43 H 4.950475 2.518494 0.000000 44 H 4.475669 5.984622 4.538799 0.000000 45 H 4.538504 7.176807 6.087524 1.771952 0.000000 46 H 3.518050 6.435990 6.082709 4.762081 4.411306 47 H 4.911890 6.909388 6.005919 4.906904 4.853005 48 H 3.563908 5.172147 4.573772 4.424130 4.756249 46 47 48 46 H 0.000000 47 H 1.775962 0.000000 48 H 1.774635 1.771162 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2319121 0.0729733 0.0655470 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.4768533240 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4343971095 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-13308.chk" B after Tr= 0.000023 -0.000005 0.000004 Rot= 1.000000 0.000000 0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 7.55D-15 for 3666. Iteration 1 A*A^-1 deviation from orthogonality is 2.67D-15 for 1282 226. Iteration 1 A^-1*A deviation from unit magnitude is 7.77D-15 for 3666. Iteration 1 A^-1*A deviation from orthogonality is 3.37D-15 for 3042 2472. Error on total polarization charges = 0.01037 SCF Done: E(RwB97XD) = -1794.99735037 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 0.000000596 0.000001552 0.000001230 2 9 0.000000515 0.000001771 0.000001399 3 9 -0.000001829 -0.000000432 -0.000000527 4 8 -0.000001224 -0.000000570 0.000000081 5 7 0.000001357 -0.000000688 0.000000714 6 7 0.000001662 -0.000001308 -0.000000711 7 7 0.000002826 -0.000001404 -0.000000804 8 7 -0.000000588 0.000000417 -0.000000496 9 7 0.000000309 -0.000003279 -0.000001663 10 6 0.000001485 -0.000001484 -0.000000552 11 6 0.000002206 -0.000000287 0.000000752 12 6 0.000001225 0.000000121 0.000000352 13 6 0.000000483 0.000000230 0.000000083 14 6 -0.000000346 0.000000866 0.000001035 15 6 -0.000001022 0.000001576 0.000000844 16 6 0.000000202 0.000001380 0.000000420 17 6 -0.000000341 0.000001327 0.000001127 18 6 -0.000000097 0.000000378 0.000000202 19 6 -0.000000893 -0.000002064 -0.000002464 20 6 0.000000309 -0.000000373 0.000000274 21 6 0.000000913 -0.000000822 0.000000001 22 6 0.000000750 -0.000001034 -0.000000969 23 6 -0.000000292 -0.000001658 -0.000001341 24 6 -0.000000721 -0.000001838 -0.000000710 25 6 -0.000000451 -0.000000924 -0.000000215 26 6 -0.000000494 0.000000700 0.000000559 27 6 -0.000000908 -0.000000016 -0.000000109 28 6 -0.000000745 -0.000000239 -0.000000373 29 6 -0.000000716 0.000000852 0.000000297 30 6 -0.000000239 0.000001427 0.000000564 31 6 -0.000000077 0.000000701 0.000001568 32 1 0.000002210 -0.000002352 -0.000001100 33 1 0.000001468 -0.000000018 0.000000003 34 1 -0.000000633 0.000000053 -0.000001153 35 1 -0.000000381 0.000001831 0.000000839 36 1 0.000000368 0.000001490 0.000001170 37 1 0.000000736 0.000000243 0.000000392 38 1 0.000000825 -0.000001160 -0.000000643 39 1 -0.000001157 -0.000002201 -0.000001612 40 1 -0.000000958 -0.000000923 -0.000001032 41 1 -0.000001142 -0.000000509 -0.000000773 42 1 -0.000001014 0.000000830 0.000000155 43 1 -0.000000103 0.000001914 0.000001056 44 1 0.000001054 0.000001365 0.000000470 45 1 0.000001387 0.000000137 0.000000452 46 1 -0.000002427 0.000001036 0.000000011 47 1 -0.000002161 0.000001778 0.000000798 48 1 -0.000001932 0.000001611 0.000000398 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003279 RMS 0.000001121 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000000952 RMS 0.000000231 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= -3.91D-10 DEPred=-3.21D-10 R= 1.22D+00 Trust test= 1.22D+00 RLast= 1.06D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 0 0 -1 -1 ITU= 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 -1 0 0 -1 -1 0 0 -1 ITU= 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 0 ITU= 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 -1 -1 0 -1 -1 0 -1 ITU= -1 0 0 -1 0 0 -1 0 -1 -1 0 0 -1 -1 -1 -1 0 0 -1 0 Eigenvalues --- 0.00221 0.00267 0.00499 0.00595 0.00720 Eigenvalues --- 0.00969 0.01003 0.01219 0.01638 0.01717 Eigenvalues --- 0.01777 0.01840 0.01976 0.02018 0.02074 Eigenvalues --- 0.02090 0.02132 0.02187 0.02196 0.02220 Eigenvalues --- 0.02230 0.02263 0.02282 0.02398 0.02438 Eigenvalues --- 0.02467 0.02625 0.02675 0.02790 0.02909 Eigenvalues --- 0.03199 0.03792 0.03869 0.04407 0.04574 Eigenvalues --- 0.04886 0.05260 0.05433 0.05495 0.05551 Eigenvalues --- 0.05882 0.05918 0.06714 0.07337 0.08010 Eigenvalues --- 0.08588 0.08789 0.09145 0.09535 0.11786 Eigenvalues --- 0.13004 0.13740 0.14027 0.14304 0.14446 Eigenvalues --- 0.14652 0.14998 0.15062 0.15520 0.15680 Eigenvalues --- 0.15807 0.15945 0.15995 0.16110 0.16446 Eigenvalues --- 0.17636 0.18749 0.19145 0.20241 0.20896 Eigenvalues --- 0.21819 0.21953 0.22150 0.22302 0.22839 Eigenvalues --- 0.23124 0.23295 0.23941 0.24090 0.24534 Eigenvalues --- 0.24962 0.25352 0.26819 0.27560 0.28163 Eigenvalues --- 0.29449 0.30254 0.30318 0.31101 0.31497 Eigenvalues --- 0.32340 0.32929 0.33570 0.34290 0.34407 Eigenvalues --- 0.34607 0.34694 0.35053 0.35155 0.35426 Eigenvalues --- 0.35539 0.35551 0.35590 0.35735 0.35845 Eigenvalues --- 0.36055 0.36240 0.36731 0.37365 0.37439 Eigenvalues --- 0.39275 0.39632 0.40046 0.40794 0.41099 Eigenvalues --- 0.43049 0.43675 0.44068 0.44627 0.45370 Eigenvalues --- 0.45406 0.46035 0.47289 0.47619 0.48889 Eigenvalues --- 0.49459 0.49823 0.50033 0.50711 0.51373 Eigenvalues --- 0.52768 0.53733 0.54571 0.55706 0.59524 Eigenvalues --- 0.60887 0.66576 1.27429 En-DIIS/RFO-DIIS IScMMF= 0 using points: 159 158 157 156 155 RFO step: Lambda=-2.44870834D-11. DidBck=T Rises=F RFO-DIIS coefs: 0.46739 0.07254 0.40674 0.03364 0.01969 Iteration 1 RMS(Cart)= 0.00000702 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27539 0.00000 0.00000 0.00000 0.00000 3.27539 R2 3.24657 0.00000 0.00000 0.00000 0.00000 3.24657 R3 2.55986 0.00000 0.00000 0.00000 0.00000 2.55986 R4 2.54146 0.00000 0.00000 0.00000 0.00000 2.54146 R5 2.65407 0.00000 0.00000 0.00000 0.00000 2.65406 R6 1.84110 0.00000 0.00000 0.00000 0.00000 1.84110 R7 2.55559 0.00000 0.00000 0.00000 0.00000 2.55558 R8 2.54013 0.00000 0.00000 0.00000 0.00000 2.54013 R9 2.73568 0.00000 0.00000 0.00000 0.00000 2.73568 R10 2.49454 0.00000 0.00000 0.00000 0.00000 2.49454 R11 2.56897 0.00000 0.00000 0.00000 0.00000 2.56897 R12 2.49730 0.00000 0.00000 0.00000 0.00000 2.49730 R13 2.46222 0.00000 0.00000 0.00000 0.00000 2.46222 R14 2.60716 0.00000 0.00000 0.00000 0.00000 2.60716 R15 2.19181 0.00000 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0.01590 D89 3.13798 0.00000 0.00000 0.00000 0.00000 3.13798 D90 0.00040 0.00000 0.00000 0.00000 0.00000 0.00040 D91 0.00603 0.00000 0.00000 0.00000 0.00000 0.00603 D92 -3.13154 0.00000 0.00000 0.00000 0.00000 -3.13155 D93 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D94 0.00317 0.00000 0.00000 0.00000 0.00000 0.00317 D95 -0.00402 0.00000 0.00000 0.00000 0.00000 -0.00401 D96 3.14074 0.00000 0.00000 0.00000 0.00000 3.14074 D97 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 D98 -3.13507 0.00000 0.00000 0.00000 0.00000 -3.13507 D99 3.13841 0.00000 0.00000 0.00000 0.00000 3.13841 D100 0.00335 0.00000 0.00000 0.00000 0.00000 0.00335 D101 -3.10965 0.00000 0.00000 0.00000 0.00000 -3.10965 D102 0.02720 0.00000 0.00000 0.00000 0.00000 0.02720 D103 0.00176 0.00000 0.00000 0.00000 0.00000 0.00176 D104 3.13861 0.00000 0.00000 0.00000 0.00000 3.13861 D105 -0.02215 0.00000 0.00000 0.00000 0.00000 -0.02215 D106 3.10872 0.00000 0.00000 0.00000 0.00000 3.10872 D107 -3.13280 0.00000 0.00000 0.00000 0.00000 -3.13280 D108 -0.00193 0.00000 0.00000 0.00000 0.00000 -0.00194 D109 3.13917 0.00000 0.00000 0.00000 0.00000 3.13917 D110 -0.00043 0.00000 0.00000 0.00000 0.00000 -0.00043 D111 0.00235 0.00000 0.00000 0.00000 0.00000 0.00235 D112 -3.13725 0.00000 0.00000 0.00000 0.00000 -3.13725 D113 -3.14042 0.00000 0.00000 0.00000 0.00000 -3.14042 D114 0.00062 0.00000 0.00000 0.00000 0.00000 0.00062 D115 -0.00083 0.00000 0.00000 0.00000 0.00000 -0.00083 D116 3.14022 0.00000 0.00000 0.00000 0.00000 3.14022 D117 0.00069 0.00000 0.00000 0.00000 0.00000 0.00069 D118 3.14116 0.00000 0.00000 0.00000 0.00000 3.14116 D119 -3.14035 0.00000 0.00000 0.00000 0.00000 -3.14035 D120 0.00012 0.00000 0.00000 0.00000 0.00000 0.00012 D121 3.13176 0.00000 0.00000 0.00000 0.00000 3.13176 D122 0.00071 0.00000 0.00000 0.00000 0.00000 0.00072 D123 -0.00873 0.00000 0.00000 0.00000 0.00000 -0.00873 D124 -3.13978 0.00000 0.00000 0.00000 0.00000 -3.13978 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000028 0.000006 NO RMS Displacement 0.000007 0.000004 NO Predicted change in Energy=-2.658013D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992904 7.927690 6.677245 2 9 0 -2.007021 10.812341 2.835655 3 9 0 2.412032 9.469447 -0.000112 4 8 0 1.072982 8.393430 4.471210 5 7 0 1.117253 11.169695 5.084436 6 7 0 2.151767 10.906546 5.914739 7 7 0 2.699655 12.550849 4.462368 8 7 0 -0.511389 7.358182 6.486225 9 7 0 3.789808 4.281899 11.978588 10 6 0 3.071513 11.759321 5.503176 11 6 0 1.464069 12.145311 4.227286 12 6 0 -0.104886 10.396140 5.145312 13 6 0 -0.064486 9.169022 4.193430 14 6 0 -1.365202 8.319446 4.372161 15 6 0 -1.373769 7.104244 3.433533 16 6 0 -1.499388 7.859307 5.800358 17 6 0 -2.209265 7.235659 8.040538 18 6 0 -0.890949 7.007099 7.765327 19 6 0 2.997862 4.744251 11.268430 20 6 0 0.109684 6.428973 8.681393 21 6 0 -0.108391 6.398454 10.064219 22 6 0 0.832832 5.843614 10.916358 23 6 0 2.017518 5.316175 10.389618 24 6 0 2.251284 5.348922 9.010530 25 6 0 1.300599 5.902591 8.167335 26 6 0 0.062455 9.652385 2.751354 27 6 0 1.187979 9.325458 1.997132 28 6 0 1.313256 9.799683 0.701565 29 6 0 0.352939 10.600273 0.105805 30 6 0 -0.775600 10.932584 0.846862 31 6 0 -0.899268 10.457748 2.141293 32 1 0 4.042591 11.816647 5.974270 33 1 0 0.794600 12.524711 3.468803 34 1 0 0.904676 7.946523 5.320413 35 1 0 -2.219801 8.957040 4.135846 36 1 0 -2.757781 7.022043 8.945756 37 1 0 -1.011565 6.825579 10.485836 38 1 0 0.658248 5.825460 11.985913 39 1 0 3.170001 4.940427 8.605429 40 1 0 1.475416 5.924258 7.098181 41 1 0 1.961289 8.705436 2.430140 42 1 0 0.485442 10.953810 -0.909425 43 1 0 -1.558927 11.555859 0.432552 44 1 0 -0.946215 11.045167 4.900704 45 1 0 -0.210284 10.061437 6.177615 46 1 0 -0.494594 6.482328 3.614654 47 1 0 -2.270376 6.502887 3.599940 48 1 0 -1.365051 7.426657 2.389960 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.904181 0.000000 3 F 8.727969 5.419683 0.000000 4 O 4.649187 4.244124 4.789946 0.000000 5 N 5.471839 3.865980 5.515426 2.843528 0.000000 6 N 5.993550 5.175437 6.092491 3.092459 1.352357 7 N 7.660582 5.274600 5.430607 4.464335 2.190560 8 N 2.553184 5.243547 7.421347 2.764463 4.375513 9 N 9.348862 12.642908 13.126239 8.980342 10.105128 10 C 7.268906 5.814116 5.997050 4.048247 2.083779 11 C 6.607211 3.970127 5.092129 3.780087 1.344178 12 C 4.096427 3.020902 5.802501 2.419222 1.447659 13 C 4.035576 2.884007 4.879466 1.404470 2.488592 14 C 2.848913 2.997884 5.891244 2.441316 3.846275 15 C 3.717705 3.808995 5.631730 2.953873 5.045648 16 C 1.733262 4.215159 7.178942 2.944318 4.279955 17 C 1.718012 6.318572 9.539299 4.985346 5.939772 18 C 2.539612 6.326701 8.790613 4.078008 5.342964 19 C 8.191614 11.531793 12.233181 7.951344 9.113989 20 C 3.986078 7.607036 9.482289 4.744752 6.035539 21 C 4.704314 8.679823 10.820087 6.054529 7.004654 22 C 6.078627 9.902059 11.610764 6.935356 7.903123 23 C 6.760626 10.171878 11.196061 6.737150 7.951045 24 C 6.292517 9.279611 9.909401 5.591319 7.112077 25 C 4.975496 7.966982 8.981365 4.462894 6.105756 26 C 5.265208 2.373886 3.622780 2.358821 2.976256 27 C 6.429385 3.622425 2.346917 2.646311 3.596895 28 C 7.599745 4.074808 1.344884 4.030571 4.596184 29 C 7.843544 3.614757 2.351563 4.944227 5.069042 30 C 6.923813 2.342254 3.608203 4.795879 4.647166 31 C 5.599944 1.354619 4.065349 3.685064 3.638037 32 H 8.069470 6.888928 6.622787 4.774535 3.125373 33 H 6.765492 3.343974 4.897356 4.260258 2.133177 34 H 4.127042 4.781727 5.735800 0.974268 3.238782 35 H 2.848852 2.275503 6.230777 3.357461 4.114801 36 H 2.453899 7.229338 10.618159 6.047893 6.865034 37 H 4.432349 8.683920 11.343110 6.555854 7.251092 38 H 6.777333 10.756387 12.649869 7.952184 8.740819 39 H 7.114987 9.724774 9.754070 5.780354 7.444122 40 H 4.914958 7.361375 7.989453 3.627635 5.630102 41 H 6.571668 4.511206 2.587084 2.247755 3.718905 42 H 8.877717 4.500890 2.596523 5.987653 6.030934 43 H 7.363158 2.555096 4.506531 5.765298 5.380622 44 H 4.130823 2.333226 6.146439 3.360555 2.075371 45 H 3.541960 3.867922 6.737307 2.709398 2.045882 46 H 4.208336 4.652235 5.517054 2.615969 5.170079 47 H 3.467264 4.384619 6.609523 3.938439 5.954733 48 H 4.613215 3.474713 4.914447 3.348172 5.237592 6 7 8 9 10 6 N 0.000000 7 N 2.261260 0.000000 8 N 4.473241 6.431998 0.000000 9 N 9.129041 11.227534 7.624294 0.000000 10 C 1.320054 1.359440 5.759653 9.917598 0.000000 11 C 2.203398 1.321514 5.649942 11.283837 2.088243 12 C 2.438241 3.602033 3.345517 9.962241 3.475031 13 C 3.300556 4.376022 2.955634 9.967358 4.273122 14 C 4.630518 5.868218 2.474327 10.036615 5.726812 15 C 5.748329 6.878721 3.182313 10.375265 6.761190 16 C 4.757066 6.436828 1.302951 8.885041 6.015942 17 C 6.083834 8.071682 2.305143 7.760271 7.401915 18 C 5.280955 7.384792 1.379648 6.862052 6.588023 19 C 8.206812 10.361196 6.482049 1.159858 9.080462 20 C 5.645630 7.873087 2.463316 5.387461 6.876489 21 C 6.530650 8.781675 3.726329 4.831208 7.723587 22 C 7.238029 9.493473 4.871029 3.508702 8.325252 23 C 7.162039 9.377532 5.079531 2.595296 8.154897 24 C 6.362469 8.529629 4.247541 3.509268 7.353062 25 C 5.553219 7.738441 2.868480 4.832024 6.673467 26 C 3.993137 4.275920 4.420625 11.308277 4.589786 27 C 4.333170 4.331940 5.187483 11.482006 4.665161 28 C 5.394944 4.861549 6.538543 12.796503 5.476049 29 C 6.088784 5.318973 7.208881 13.881530 6.153507 30 C 5.852652 5.269542 6.681959 13.747359 6.096313 31 C 4.873307 4.766625 5.351280 12.526010 5.363156 32 H 2.099296 2.151366 6.393649 9.637850 1.080837 33 H 3.231557 2.148742 6.124007 12.220133 3.147829 34 H 3.266526 5.015776 1.926266 8.129253 4.389306 35 H 5.106431 6.101076 3.316519 10.930733 6.141691 36 H 6.955580 8.969509 3.347919 7.718638 8.262798 37 H 6.896078 9.101321 4.065800 5.634873 8.114200 38 H 8.056500 10.295724 5.827852 3.491318 9.113750 39 H 6.623533 8.677829 4.887657 3.492280 7.492062 40 H 5.165382 7.235882 2.525474 5.645541 6.256159 41 H 4.125965 4.411614 4.937717 10.681011 4.472399 42 H 7.024819 6.025731 8.283589 14.884022 6.961182 43 H 6.651709 5.946844 7.440752 14.657094 6.869759 44 H 3.262663 3.968827 4.036931 10.875116 4.124939 45 H 2.522419 4.196069 2.737424 9.113456 3.756045 46 H 5.645114 6.910051 3.002219 9.651599 6.643063 47 H 6.656264 7.875458 3.486574 10.576405 7.732281 48 H 6.074677 6.861054 4.184831 11.331542 6.938817 11 12 13 14 15 11 C 0.000000 12 C 2.522696 0.000000 13 C 3.346031 1.553554 0.000000 14 C 4.760568 2.549277 1.563837 0.000000 15 C 5.839155 3.921330 2.560268 1.535517 0.000000 16 C 5.443020 2.968036 2.521213 1.506480 2.487522 17 C 7.220731 4.774870 4.810219 3.917145 4.683996 18 C 6.668214 4.355224 4.256219 3.668890 4.359702 19 C 10.329856 8.891764 8.888880 8.909370 9.277195 20 C 7.372242 5.318677 5.261180 4.931395 5.495149 21 C 8.340790 6.338545 6.491851 6.137533 6.787144 22 C 9.211598 7.410114 7.553891 7.334004 7.902592 23 C 9.215082 7.603511 7.587615 7.528095 7.942616 24 C 8.348056 6.779813 6.569658 6.589192 6.879322 25 C 7.383919 5.594640 5.322118 5.229821 5.568223 26 C 3.218320 2.512411 1.526217 2.538099 3.003519 27 C 3.605743 3.567757 2.533153 3.629263 3.682335 28 C 4.237385 4.702529 3.806446 4.778965 4.684991 29 C 4.539643 5.064376 4.351023 5.133806 5.126159 30 C 4.232505 4.383412 3.849072 4.427623 4.658847 31 C 3.575556 3.107888 2.562995 3.125092 3.625055 32 H 3.131892 4.461679 5.200903 6.636369 7.615710 33 H 1.080477 2.854921 3.538893 4.813008 5.838195 34 H 4.374662 2.655277 1.924543 2.488091 3.075884 35 H 4.872816 2.750071 2.166480 1.092112 2.154499 36 H 8.144683 5.732866 5.869238 4.953817 5.683912 37 H 8.578914 6.487848 6.781080 6.303469 7.067095 38 H 10.039231 8.262404 8.510261 8.263385 8.882995 39 H 8.601668 7.243073 6.914380 7.064446 7.216403 40 H 6.851545 5.129208 4.619238 4.608386 4.789558 41 H 3.912762 3.807849 2.725412 3.871172 3.833175 42 H 5.363132 6.108954 5.433877 6.185459 6.094022 43 H 4.887327 5.066487 4.698357 5.102197 5.371875 44 H 2.733730 1.090368 2.190344 2.807929 4.226851 45 H 3.309045 1.090315 2.180517 2.761889 4.198652 46 H 6.023376 4.220510 2.781779 2.169511 1.092032 47 H 6.795336 4.715393 3.510905 2.171532 1.092348 48 H 5.800464 4.242382 2.824856 2.173981 1.092277 16 17 18 19 20 16 C 0.000000 17 C 2.431310 0.000000 18 C 2.226558 1.365993 0.000000 19 C 7.734898 6.613666 5.702198 0.000000 20 C 3.596572 2.537511 1.474677 4.227602 0.000000 21 C 4.716935 3.034776 2.503547 3.719586 1.400249 22 C 5.972916 4.411631 3.775462 2.453550 2.420879 23 C 6.316443 5.202720 4.266768 1.435438 2.792164 24 C 5.538481 4.939348 3.764799 2.453797 2.421010 25 C 4.155869 3.756633 2.486852 3.720114 1.399861 26 C 3.866640 6.243136 5.748604 10.258995 6.749665 27 C 4.882219 7.240944 6.555060 10.498576 7.364217 28 C 6.137892 8.534805 7.909095 11.834438 8.745738 29 C 6.585738 8.991412 8.551400 12.879938 9.539372 30 C 5.874183 8.214111 7.955369 12.694234 9.079984 31 C 4.527781 6.848287 6.598243 11.451476 7.747382 32 H 6.812071 8.021260 7.118951 8.895975 7.198840 33 H 5.697765 7.609076 7.193417 11.234950 8.049734 34 H 2.453054 4.195358 3.175593 7.072120 3.772420 35 H 2.120050 4.267303 4.329116 9.790064 5.699089 36 H 3.489712 1.079779 2.208777 6.611397 2.940064 37 H 4.822890 2.753567 2.729224 4.584745 2.161136 38 H 6.859520 5.077133 4.648615 2.675366 3.403675 39 H 6.179925 5.875686 4.633381 2.675760 3.403980 40 H 3.778652 4.023019 2.686505 4.593609 2.150935 41 H 4.904140 7.143551 6.283616 9.740679 6.905714 42 H 7.650927 10.059221 9.629243 13.898598 10.611274 43 H 6.517775 8.773170 8.654884 13.585970 9.854573 44 H 3.356350 5.095704 4.951274 9.788014 6.059520 45 H 2.579435 3.930830 3.509005 8.030010 4.423356 46 H 2.771820 4.805835 4.202448 8.590602 5.102925 47 H 2.697432 4.501066 4.416729 9.468520 5.611712 48 H 3.440356 5.716485 5.412520 10.249758 6.538528 21 22 23 24 25 21 C 0.000000 22 C 1.385601 0.000000 23 C 2.407635 1.399689 0.000000 24 C 2.789237 2.426706 1.399143 0.000000 25 C 2.414395 2.789160 2.407571 1.386120 0.000000 26 C 8.005951 9.042539 8.998225 7.904939 6.702746 27 C 8.679044 9.581334 9.337896 8.132110 7.056919 28 C 10.062243 10.964638 10.698420 9.472490 8.421710 29 C 10.818415 11.820497 11.681152 10.510686 9.378408 30 C 10.293841 11.396465 11.419709 10.343345 9.121445 31 C 8.937343 10.064401 10.147821 9.122089 7.867786 32 H 7.957081 8.390704 8.114946 7.366079 6.877798 33 H 9.046874 10.005229 10.067581 9.182843 8.135399 34 H 5.091809 5.978460 5.818418 4.709336 3.526950 35 H 6.793380 8.061472 8.385727 7.534697 6.162448 36 H 2.942633 4.261980 5.272400 5.281502 4.281304 37 H 1.084398 2.133402 3.385691 3.873400 3.401978 38 H 2.146850 1.083862 2.157578 3.408482 3.872996 39 H 3.873211 3.408591 2.157019 1.083981 2.147638 40 H 3.395687 3.872711 3.390752 2.142443 1.083569 41 H 8.239229 9.026590 8.651215 7.392686 6.419334 42 H 11.896418 12.887355 12.720006 11.529895 10.419542 43 H 11.021429 12.176225 12.282825 11.252799 9.998160 44 H 6.996840 8.149188 8.469547 7.717634 6.493469 45 H 5.341677 6.429137 6.724699 6.024327 4.851572 46 H 6.461662 7.448818 7.319204 6.159540 4.928054 47 H 6.817036 7.974616 8.117515 7.145035 5.828663 48 H 7.844147 8.946294 8.938145 7.824756 6.542670 26 27 28 29 30 26 C 0.000000 27 C 1.393748 0.000000 28 C 2.405792 1.385308 0.000000 29 C 2.825208 2.428902 1.384949 0.000000 30 C 2.443018 2.785968 2.380735 1.390395 0.000000 31 C 1.394882 2.378963 2.720502 2.394065 1.384310 32 H 5.559919 5.492946 6.270473 7.037896 7.091322 33 H 3.049758 3.543414 3.918212 3.899780 3.446008 34 H 3.196774 3.609144 4.993486 5.876984 5.634940 35 H 2.758444 4.040147 4.998682 5.055733 4.099501 36 H 7.296784 8.316136 9.604963 10.031203 9.209422 37 H 8.304611 9.118414 10.487232 11.129026 10.480123 38 H 10.013861 10.597468 11.981652 12.807381 12.337629 39 H 8.132010 8.174748 9.462079 10.593078 10.567359 40 H 5.898329 6.137709 7.480769 8.486365 8.320420 41 H 2.146034 1.081634 2.145996 3.402901 3.867496 42 H 3.908187 3.404873 2.147690 1.083161 2.162226 43 H 3.410123 3.868862 3.377271 2.162207 1.083386 44 H 2.752629 3.992858 4.928409 4.987664 4.058993 45 H 3.461355 4.469143 5.690063 6.121638 5.430968 46 H 3.332394 3.678426 4.770666 5.476112 5.248277 47 H 4.010179 4.743007 5.666733 5.989936 5.425496 48 H 2.668753 3.205888 3.956673 4.270912 3.875581 31 32 33 34 35 31 C 0.000000 32 H 6.400022 0.000000 33 H 2.983924 4.162711 0.000000 34 H 4.434779 5.025126 4.939674 0.000000 35 H 2.823858 7.125637 4.718033 3.490945 0.000000 36 H 7.845945 8.835328 8.537903 5.235586 5.212376 37 H 9.101465 8.414837 9.218519 5.622285 6.806271 38 H 10.990928 9.137174 10.836961 6.999180 8.928242 39 H 9.422571 7.413961 9.463024 4.995963 8.072194 40 H 7.124773 6.524861 7.563192 2.752409 5.623861 41 H 3.367020 5.154833 4.126360 3.169552 4.522638 42 H 3.386795 7.796348 4.661779 6.930398 6.063019 43 H 2.135602 7.883885 3.961891 6.556511 4.572199 44 H 2.821634 5.160998 2.696261 3.633668 2.562675 45 H 4.113838 4.605329 3.796732 2.539840 3.070288 46 H 4.258934 7.389776 6.180104 2.647912 3.061401 47 H 4.432665 8.586445 6.758227 3.889096 2.512493 48 H 3.076736 7.833382 5.640758 3.742924 2.474023 36 37 38 39 40 36 H 0.000000 37 H 2.336603 0.000000 38 H 4.726904 2.457386 0.000000 39 H 6.291863 4.957340 4.303470 0.000000 40 H 4.747486 4.298099 4.956556 2.472113 0.000000 41 H 8.219287 8.790105 10.065037 7.332835 5.455421 42 H 11.095129 12.212096 13.878745 11.571520 9.507796 43 H 9.719434 11.124014 13.085622 11.529208 9.238656 44 H 5.985796 7.000207 8.945380 8.242334 6.075928 45 H 4.836348 5.447347 7.241144 6.598890 4.561279 46 H 5.816696 6.899146 8.475759 6.380795 4.040710 47 H 5.393036 7.007445 8.908439 7.556050 5.157853 48 H 6.714303 8.125851 9.936794 8.085796 5.700245 41 42 43 44 45 41 H 0.000000 42 H 4.287891 0.000000 43 H 4.950474 2.518493 0.000000 44 H 4.475669 5.984613 4.538789 0.000000 45 H 4.538506 7.176803 6.087519 1.771954 0.000000 46 H 3.518045 6.435986 6.082705 4.762078 4.411306 47 H 4.911888 6.909387 6.005917 4.906903 4.853006 48 H 3.563907 5.172144 4.573767 4.424125 4.756247 46 47 48 46 H 0.000000 47 H 1.775962 0.000000 48 H 1.774635 1.771162 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2319119 0.0729733 0.0655470 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.4769803733 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4345241584 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-13308.chk" B after Tr= 0.000002 0.000001 -0.000002 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 7.11D-15 for 3662. Iteration 1 A*A^-1 deviation from orthogonality is 3.55D-15 for 2953 902. Iteration 1 A^-1*A deviation from unit magnitude is 7.11D-15 for 3662. Iteration 1 A^-1*A deviation from orthogonality is 2.63D-15 for 3672 3572. Error on total polarization charges = 0.01037 SCF Done: E(RwB97XD) = -1794.99735037 A.U. after 2 cycles NFock= 2 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 0.000000277 0.000001976 0.000001221 2 9 0.000000454 0.000001835 0.000001203 3 9 -0.000001583 -0.000000516 -0.000000689 4 8 -0.000000493 -0.000000301 -0.000000273 5 7 0.000001585 -0.000000327 -0.000000123 6 7 0.000001750 -0.000001242 -0.000000242 7 7 0.000002058 -0.000001401 -0.000000362 8 7 -0.000000397 0.000000546 -0.000000104 9 7 -0.000000169 -0.000003128 -0.000001898 10 6 0.000002009 -0.000001776 -0.000000564 11 6 0.000001818 -0.000000516 -0.000000050 12 6 0.000001029 0.000000308 0.000000453 13 6 -0.000000113 0.000000378 0.000000161 14 6 -0.000000616 0.000001119 0.000000739 15 6 -0.000001691 0.000001376 0.000000507 16 6 -0.000000324 0.000001020 0.000000567 17 6 0.000000013 0.000001314 0.000000907 18 6 -0.000000008 0.000000391 0.000000309 19 6 0.000000064 -0.000002527 -0.000001568 20 6 0.000000026 -0.000000391 -0.000000122 21 6 0.000000523 -0.000000406 -0.000000017 22 6 0.000000491 -0.000001141 -0.000000654 23 6 -0.000000193 -0.000001666 -0.000001279 24 6 -0.000000591 -0.000001653 -0.000001079 25 6 -0.000000537 -0.000001022 -0.000000771 26 6 -0.000000256 0.000000497 0.000000264 27 6 -0.000000930 -0.000000014 -0.000000210 28 6 -0.000001047 0.000000026 -0.000000190 29 6 -0.000000742 0.000000693 0.000000231 30 6 -0.000000349 0.000001400 0.000000710 31 6 -0.000000198 0.000001266 0.000000986 32 1 0.000002263 -0.000002421 -0.000000992 33 1 0.000001759 -0.000000029 0.000000396 34 1 -0.000000377 -0.000000300 -0.000000358 35 1 -0.000000227 0.000001806 0.000001078 36 1 0.000000431 0.000001440 0.000001049 37 1 0.000000893 0.000000127 0.000000269 38 1 0.000000877 -0.000001154 -0.000000528 39 1 -0.000000999 -0.000002187 -0.000001627 40 1 -0.000000998 -0.000000924 -0.000000857 41 1 -0.000001092 -0.000000584 -0.000000622 42 1 -0.000000993 0.000000815 0.000000276 43 1 -0.000000106 0.000001928 0.000001172 44 1 0.000001410 0.000000905 0.000000899 45 1 0.000001262 0.000000237 0.000000487 46 1 -0.000002048 0.000000795 0.000000021 47 1 -0.000002006 0.000001920 0.000000745 48 1 -0.000001907 0.000001507 0.000000526 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003128 RMS 0.000001079 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000000220 RMS 0.000000057 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= -6.00D-11 DEPred=-2.66D-11 R= 2.26D+00 Trust test= 2.26D+00 RLast= 3.26D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 0 0 -1 ITU= -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 -1 0 0 -1 -1 0 0 ITU= -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 ITU= 0 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 -1 -1 0 -1 -1 0 ITU= -1 -1 0 0 -1 0 0 -1 0 -1 -1 0 0 -1 -1 -1 -1 0 0 -1 Eigenvalues --- 0.00000 0.00075 0.00185 0.00376 0.00608 Eigenvalues --- 0.00760 0.00880 0.01076 0.01347 0.01443 Eigenvalues --- 0.01522 0.01703 0.01853 0.01921 0.01981 Eigenvalues --- 0.02031 0.02093 0.02142 0.02172 0.02208 Eigenvalues --- 0.02210 0.02248 0.02265 0.02280 0.02351 Eigenvalues --- 0.02447 0.02518 0.02643 0.02777 0.03033 Eigenvalues --- 0.03112 0.03532 0.03657 0.03980 0.04412 Eigenvalues --- 0.04642 0.04902 0.05159 0.05403 0.05497 Eigenvalues --- 0.05542 0.05593 0.06289 0.06476 0.06843 Eigenvalues --- 0.07664 0.08723 0.09059 0.09751 0.10873 Eigenvalues --- 0.12233 0.13073 0.13642 0.13890 0.14154 Eigenvalues --- 0.14561 0.14944 0.15263 0.15526 0.15662 Eigenvalues --- 0.15859 0.15957 0.16118 0.16158 0.16378 Eigenvalues --- 0.17246 0.19037 0.19269 0.20456 0.20874 Eigenvalues --- 0.21299 0.21318 0.21880 0.22245 0.22504 Eigenvalues --- 0.22896 0.23338 0.23908 0.24292 0.24574 Eigenvalues --- 0.24915 0.25351 0.26088 0.27000 0.27739 Eigenvalues --- 0.29069 0.29257 0.29685 0.30161 0.31042 Eigenvalues --- 0.31615 0.32699 0.33137 0.33728 0.34088 Eigenvalues --- 0.34456 0.34554 0.34866 0.35016 0.35202 Eigenvalues --- 0.35440 0.35531 0.35555 0.35625 0.35706 Eigenvalues --- 0.35983 0.36155 0.36483 0.37358 0.37677 Eigenvalues --- 0.37829 0.38180 0.39191 0.39625 0.40720 Eigenvalues --- 0.42793 0.43377 0.43773 0.44581 0.45232 Eigenvalues --- 0.45603 0.46305 0.47077 0.47538 0.47898 Eigenvalues --- 0.48718 0.49189 0.50009 0.51373 0.52344 Eigenvalues --- 0.52925 0.53309 0.56481 0.59010 0.60464 Eigenvalues --- 0.62294 0.66095 1.24776 Eigenvalue 1 is 8.25D-09 Eigenvector: D68 D76 D74 D66 D75 1 0.27080 -0.26856 -0.26502 0.25251 -0.23850 D64 D73 D67 D65 D63 1 0.23615 -0.23496 0.23198 0.21368 0.19733 En-DIIS/RFO-DIIS IScMMF= 0 using points: 160 159 158 157 156 RFO step: Lambda=-2.20360274D-12. DidBck=F Rises=F RFO-DIIS coefs: 1.10883 0.14811 0.00458 -0.23624 -0.02528 Iteration 1 RMS(Cart)= 0.00013142 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 3.27539 0.00000 0.00000 0.00000 0.00000 3.27539 R2 3.24657 0.00000 0.00000 0.00001 0.00001 3.24658 R3 2.55986 0.00000 0.00000 -0.00001 -0.00001 2.55985 R4 2.54146 0.00000 0.00000 -0.00001 -0.00001 2.54145 R5 2.65406 0.00000 0.00000 -0.00002 -0.00002 2.65405 R6 1.84110 0.00000 0.00000 0.00000 0.00000 1.84110 R7 2.55558 0.00000 0.00000 -0.00001 -0.00001 2.55557 R8 2.54013 0.00000 0.00000 0.00000 0.00000 2.54013 R9 2.73568 0.00000 0.00000 0.00001 0.00001 2.73569 R10 2.49454 0.00000 0.00000 0.00001 0.00001 2.49455 R11 2.56897 0.00000 0.00000 0.00000 0.00000 2.56897 R12 2.49730 0.00000 0.00000 -0.00001 -0.00001 2.49729 R13 2.46222 0.00000 0.00000 0.00000 0.00000 2.46222 R14 2.60716 0.00000 0.00000 -0.00001 -0.00001 2.60715 R15 2.19181 0.00000 0.00000 -0.00001 -0.00001 2.19181 R16 2.04249 0.00000 0.00000 0.00000 0.00000 2.04249 R17 2.04181 0.00000 0.00000 0.00000 0.00000 2.04180 R18 2.93579 0.00000 0.00000 0.00000 0.00000 2.93579 R19 2.06050 0.00000 0.00000 0.00001 0.00001 2.06051 R20 2.06040 0.00000 0.00000 0.00000 0.00000 2.06039 R21 2.95522 0.00000 0.00000 0.00000 0.00000 2.95522 R22 2.88413 0.00000 0.00000 0.00001 0.00001 2.88414 R23 2.90171 0.00000 0.00000 0.00000 0.00000 2.90171 R24 2.84683 0.00000 0.00000 0.00000 0.00000 2.84684 R25 2.06379 0.00000 0.00000 0.00000 0.00000 2.06380 R26 2.06364 0.00000 0.00000 0.00000 0.00000 2.06364 R27 2.06424 0.00000 0.00000 0.00000 0.00000 2.06424 R28 2.06410 0.00000 0.00000 0.00000 0.00000 2.06410 R29 2.58135 0.00000 0.00000 -0.00001 -0.00001 2.58135 R30 2.04049 0.00000 0.00000 0.00000 0.00000 2.04049 R31 2.78674 0.00000 0.00000 -0.00002 -0.00002 2.78672 R32 2.71258 0.00000 0.00000 0.00003 0.00003 2.71261 R33 2.64609 0.00000 0.00000 -0.00001 -0.00001 2.64608 R34 2.64535 0.00000 0.00000 0.00000 0.00000 2.64536 R35 2.61841 0.00000 0.00000 0.00001 0.00001 2.61841 R36 2.04922 0.00000 0.00000 0.00000 0.00000 2.04922 R37 2.64503 0.00000 0.00000 0.00001 0.00001 2.64504 R38 2.04820 0.00000 0.00000 0.00001 0.00001 2.04821 R39 2.64400 0.00000 0.00000 0.00001 0.00001 2.64401 R40 2.61939 0.00000 0.00000 -0.00001 -0.00001 2.61938 R41 2.04843 0.00000 0.00000 0.00000 0.00000 2.04843 R42 2.04765 0.00000 0.00000 0.00000 0.00000 2.04765 R43 2.63380 0.00000 0.00000 0.00000 0.00000 2.63381 R44 2.63595 0.00000 0.00000 0.00001 0.00001 2.63596 R45 2.61785 0.00000 0.00000 0.00000 0.00000 2.61786 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61717 0.00000 0.00000 0.00000 0.00000 2.61718 R48 2.62746 0.00000 0.00000 0.00000 0.00000 2.62747 R49 2.04688 0.00000 0.00000 0.00000 0.00000 2.04688 R50 2.61597 0.00000 0.00000 0.00000 0.00000 2.61596 R51 2.04730 0.00000 0.00000 0.00000 0.00000 2.04730 A1 1.56332 0.00000 0.00000 -0.00001 -0.00001 1.56331 A2 1.86063 0.00000 0.00000 0.00001 0.00001 1.86065 A3 1.91280 0.00000 0.00000 0.00000 0.00000 1.91279 A4 2.11298 0.00000 0.00000 0.00001 0.00001 2.11299 A5 2.25553 0.00000 0.00000 -0.00001 -0.00001 2.25552 A6 1.78838 0.00000 0.00000 -0.00001 -0.00001 1.78837 A7 1.78572 0.00000 0.00000 -0.00002 -0.00002 1.78569 A8 1.95767 0.00000 0.00000 0.00000 0.00000 1.95767 A9 2.00893 0.00000 0.00000 0.00002 0.00002 2.00895 A10 2.12277 0.00000 0.00000 0.00000 0.00000 2.12277 A11 2.15146 0.00000 0.00000 -0.00002 -0.00002 2.15144 A12 1.92894 0.00000 0.00000 0.00002 0.00002 1.92896 A13 2.14437 0.00000 0.00000 0.00001 0.00001 2.14438 A14 2.20985 0.00000 0.00000 -0.00003 -0.00003 2.20982 A15 1.95449 0.00000 0.00000 0.00002 0.00002 1.95451 A16 1.90065 0.00000 0.00000 0.00002 0.00002 1.90066 A17 1.86028 0.00000 0.00000 0.00000 0.00000 1.86028 A18 1.93133 0.00000 0.00000 -0.00002 -0.00002 1.93132 A19 1.91787 0.00000 0.00000 -0.00002 -0.00002 1.91785 A20 1.89709 0.00000 0.00000 0.00000 0.00000 1.89709 A21 1.91354 0.00000 0.00000 0.00001 0.00001 1.91355 A22 1.92945 0.00000 0.00000 0.00001 0.00001 1.92946 A23 1.86964 0.00000 0.00000 0.00003 0.00003 1.86967 A24 1.91501 0.00000 0.00000 -0.00004 -0.00004 1.91497 A25 1.90809 0.00000 0.00000 -0.00002 -0.00002 1.90807 A26 1.92754 0.00000 0.00000 0.00001 0.00001 1.92755 A27 1.94412 0.00000 0.00000 -0.00001 -0.00001 1.94411 A28 1.92663 0.00000 0.00000 0.00000 0.00000 1.92663 A29 1.88490 0.00000 0.00000 0.00001 0.00001 1.88491 A30 1.91484 0.00000 0.00000 0.00000 -0.00001 1.91483 A31 1.90222 0.00000 0.00000 -0.00001 -0.00001 1.90221 A32 1.88995 0.00000 0.00000 0.00001 0.00001 1.88995 A33 1.92285 0.00000 0.00000 0.00000 0.00000 1.92285 A34 1.92531 0.00000 0.00000 0.00001 0.00001 1.92532 A35 1.92877 0.00000 0.00000 0.00000 0.00000 1.92878 A36 1.89867 0.00000 0.00000 0.00000 0.00000 1.89866 A37 1.89667 0.00000 0.00000 0.00000 0.00000 1.89667 A38 1.89083 0.00000 0.00000 0.00000 0.00000 1.89083 A39 1.98477 0.00000 0.00000 0.00001 0.00001 1.98478 A40 2.14639 0.00000 0.00000 0.00003 0.00003 2.14642 A41 2.15193 0.00000 0.00000 -0.00004 -0.00004 2.15189 A42 1.92595 0.00000 0.00000 0.00001 0.00001 1.92596 A43 2.10973 0.00000 0.00000 -0.00001 -0.00001 2.10972 A44 2.24729 0.00000 0.00000 0.00000 0.00000 2.24729 A45 1.99295 0.00000 0.00000 -0.00001 -0.00001 1.99294 A46 2.08175 0.00000 0.00000 -0.00001 -0.00001 2.08174 A47 2.20844 0.00000 0.00000 0.00002 0.00002 2.20846 A48 2.11336 0.00000 0.00000 0.00000 0.00000 2.11336 A49 2.09043 0.00000 0.00000 0.00000 0.00000 2.09043 A50 2.07939 0.00000 0.00000 0.00000 0.00000 2.07939 A51 2.10631 0.00000 0.00000 0.00000 0.00000 2.10631 A52 2.10029 0.00000 0.00000 0.00001 0.00001 2.10030 A53 2.07645 0.00000 0.00000 -0.00001 -0.00001 2.07644 A54 2.08794 0.00000 0.00000 0.00000 0.00000 2.08794 A55 2.09921 0.00000 0.00000 0.00000 0.00000 2.09921 A56 2.09599 0.00000 0.00000 0.00000 0.00000 2.09599 A57 2.09185 0.00000 0.00000 0.00000 0.00000 2.09184 A58 2.09286 0.00000 0.00000 0.00001 0.00001 2.09287 A59 2.09847 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0.00000 0.00001 0.00001 2.08164 A79 2.11828 0.00000 0.00000 0.00000 0.00000 2.11828 A80 2.08327 0.00000 0.00000 -0.00001 -0.00001 2.08327 A81 2.08377 0.00000 0.00000 0.00001 0.00001 2.08377 A82 2.05169 0.00000 0.00000 0.00000 0.00000 2.05169 A83 2.14768 0.00000 0.00000 -0.00001 -0.00001 2.14767 A84 3.14150 0.00000 0.00000 -0.00004 -0.00004 3.14145 A85 3.14189 0.00000 0.00000 0.00004 0.00004 3.14193 D1 0.00026 0.00000 0.00000 0.00003 0.00003 0.00029 D2 3.12762 0.00000 0.00000 0.00001 0.00001 3.12763 D3 0.00807 0.00000 0.00000 0.00001 0.00001 0.00808 D4 -3.11309 0.00000 0.00000 -0.00005 -0.00005 -3.11314 D5 1.26435 0.00000 0.00000 0.00011 0.00011 1.26446 D6 -0.84909 0.00000 0.00000 0.00014 0.00014 -0.84895 D7 -2.95012 0.00000 0.00000 0.00010 0.00010 -2.95002 D8 0.00508 0.00000 0.00000 0.00005 0.00005 0.00513 D9 3.08667 0.00000 0.00000 0.00000 0.00000 3.08667 D10 -0.00609 0.00000 0.00000 -0.00006 -0.00006 -0.00615 D11 -3.14016 0.00000 0.00000 0.00000 0.00000 -3.14016 D12 -3.08131 0.00000 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-0.00873 0.00000 0.00000 0.00000 0.00000 -0.00873 D124 -3.13978 0.00000 0.00000 0.00003 0.00003 -3.13975 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000652 0.000006 NO RMS Displacement 0.000131 0.000004 NO Predicted change in Energy=-6.192727D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992884 7.927963 6.677386 2 9 0 -2.006978 10.812383 2.835569 3 9 0 2.412086 9.469244 -0.000066 4 8 0 1.072954 8.393449 4.471300 5 7 0 1.117154 11.169741 5.084450 6 7 0 2.151603 10.906648 5.914839 7 7 0 2.699581 12.550903 4.462423 8 7 0 -0.511462 7.358092 6.486202 9 7 0 3.789869 4.281781 11.978443 10 6 0 3.071357 11.759435 5.503306 11 6 0 1.464038 12.145292 4.227256 12 6 0 -0.104983 10.396168 5.145251 13 6 0 -0.064510 9.169002 4.193434 14 6 0 -1.365231 8.319442 4.372190 15 6 0 -1.373779 7.104196 3.433615 16 6 0 -1.499435 7.859359 5.800405 17 6 0 -2.209227 7.235866 8.040641 18 6 0 -0.890960 7.007136 7.765355 19 6 0 2.997954 4.744175 11.268285 20 6 0 0.109688 6.428971 8.681366 21 6 0 -0.108365 6.398383 10.064189 22 6 0 0.832883 5.843518 10.916290 23 6 0 2.017581 5.316132 10.389503 24 6 0 2.251319 5.348955 9.010408 25 6 0 1.300606 5.902639 8.167263 26 6 0 0.062453 9.652327 2.751341 27 6 0 1.187975 9.325331 1.997144 28 6 0 1.313320 9.799557 0.701581 29 6 0 0.353083 10.600237 0.105811 30 6 0 -0.775463 10.932602 0.846838 31 6 0 -0.899220 10.457740 2.141249 32 1 0 4.042393 11.816825 5.974483 33 1 0 0.794632 12.524648 3.468697 34 1 0 0.904589 7.946499 5.320466 35 1 0 -2.219835 8.957015 4.135825 36 1 0 -2.757702 7.022388 8.945919 37 1 0 -1.011544 6.825458 10.485848 38 1 0 0.658312 5.825304 11.985849 39 1 0 3.170037 4.940500 8.605268 40 1 0 1.475411 5.924371 7.098109 41 1 0 1.961231 8.705257 2.430171 42 1 0 0.485642 10.953794 -0.909404 43 1 0 -1.558735 11.555937 0.432514 44 1 0 -0.946317 11.045164 4.900549 45 1 0 -0.210455 10.061493 6.177555 46 1 0 -0.494623 6.482274 3.614805 47 1 0 -2.270401 6.502855 3.600009 48 1 0 -1.365008 7.426555 2.390027 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.904227 0.000000 3 F 8.727978 5.419684 0.000000 4 O 4.649143 4.244153 4.789960 0.000000 5 N 5.471652 3.865924 5.515509 2.843537 0.000000 6 N 5.993312 5.175383 6.092625 3.092484 1.352349 7 N 7.660403 5.274542 5.430753 4.464349 2.190571 8 N 2.553186 5.243645 7.421305 2.764448 4.375610 9 N 9.348882 12.642956 13.126033 8.980237 10.105174 10 C 7.268676 5.814053 5.997225 4.048273 2.083768 11 C 6.607053 3.970062 5.092178 3.780057 1.344177 12 C 4.096272 3.020836 5.802509 2.419221 1.447663 13 C 4.035538 2.884039 4.879458 1.404462 2.488613 14 C 2.848936 2.997965 5.891247 2.441321 3.846265 15 C 3.717814 3.809101 5.631731 2.953890 5.045657 16 C 1.733260 4.215234 7.178941 2.944309 4.279924 17 C 1.718016 6.318635 9.539260 4.985269 5.939633 18 C 2.539622 6.326783 8.790555 4.077944 5.342944 19 C 8.191642 11.531834 12.232958 7.951216 9.114007 20 C 3.986084 7.607096 9.482170 4.744651 6.035535 21 C 4.704307 8.679923 10.819985 6.054437 7.004680 22 C 6.078628 9.902145 11.610624 6.935249 7.903152 23 C 6.760639 10.171911 11.195853 6.737013 7.951044 24 C 6.292531 9.279589 9.909151 5.591154 7.112034 25 C 4.975513 7.966973 8.981165 4.462747 6.105715 26 C 5.265201 2.373893 3.622780 2.358843 2.976296 27 C 6.429376 3.622431 2.346915 2.646333 3.596988 28 C 7.599769 4.074813 1.344880 4.030594 4.596240 29 C 7.843605 3.614758 2.351563 4.944251 5.069022 30 C 6.923879 2.342250 3.608204 4.795901 4.647105 31 C 5.599976 1.354615 4.065354 3.685091 3.638013 32 H 8.069227 6.888873 6.623011 4.774582 3.125364 33 H 6.765387 3.343908 4.897343 4.260220 2.133178 34 H 4.126969 4.781760 5.735796 0.974266 3.238854 35 H 2.848874 2.275602 6.230784 3.357470 4.114795 36 H 2.453899 7.229386 10.618120 6.047806 6.864837 37 H 4.432337 8.684079 11.343070 6.555800 7.251155 38 H 6.777329 10.756503 12.649750 7.952091 8.740873 39 H 7.115002 9.724706 9.753757 5.780165 7.444053 40 H 4.914982 7.361313 7.989216 3.627457 5.630015 41 H 6.571626 4.511210 2.587083 2.247769 3.719052 42 H 8.877791 4.500887 2.596531 5.987677 6.030898 43 H 7.363247 2.555088 4.506532 5.765319 5.380524 44 H 4.130680 2.333094 6.146415 3.360550 2.075392 45 H 3.541707 3.867841 6.737320 2.709394 2.045883 46 H 4.208411 4.652340 5.517086 2.616002 5.170108 47 H 3.467444 4.384722 6.609515 3.938466 5.954739 48 H 4.613332 3.474833 4.914424 3.348169 5.237603 6 7 8 9 10 6 N 0.000000 7 N 2.261275 0.000000 8 N 4.473323 6.432089 0.000000 9 N 9.129079 11.227541 7.624293 0.000000 10 C 1.320058 1.359440 5.759731 9.917610 0.000000 11 C 2.203389 1.321510 5.650020 11.283847 2.088220 12 C 2.438244 3.602043 3.345637 9.962335 3.475030 13 C 3.300576 4.376049 2.955664 9.967323 4.273145 14 C 4.630500 5.868228 2.474301 10.036576 5.726805 15 C 5.748341 6.878758 3.182191 10.375132 6.761221 16 C 4.757010 6.436809 1.302950 8.885041 6.015895 17 C 6.083627 8.071533 2.305130 7.760287 7.401710 18 C 5.280890 7.384761 1.379645 6.862058 6.587957 19 C 8.206812 10.361167 6.482043 1.159854 9.080432 20 C 5.645590 7.873060 2.463297 5.387474 6.876438 21 C 6.530621 8.781676 3.726327 4.831211 7.723546 22 C 7.238012 9.493470 4.871024 3.508697 8.325217 23 C 7.162015 9.377490 5.079509 2.595307 8.154847 24 C 6.362424 8.529547 4.247494 3.509306 7.352992 25 C 5.553172 7.738371 2.868431 4.832050 6.673402 26 C 3.993193 4.275977 4.420643 11.308219 4.589849 27 C 4.333298 4.332073 5.187462 11.481881 4.665314 28 C 5.395037 4.861641 6.538534 12.796357 5.476164 29 C 6.088790 5.318948 7.208907 13.881418 6.153511 30 C 5.852608 5.269466 6.682010 13.747302 6.096258 31 C 4.873296 4.766607 5.351336 12.525989 5.363144 32 H 2.099301 2.151358 6.393727 9.637853 1.080838 33 H 3.231548 2.148722 6.124093 12.220150 3.147802 34 H 3.266620 5.015852 1.926231 8.129186 4.389396 35 H 5.106411 6.101094 3.316529 10.930737 6.141683 36 H 6.955301 8.969290 3.347910 7.718666 8.262514 37 H 6.896066 9.101363 4.065827 5.634864 8.114181 38 H 8.056497 10.295747 5.827858 3.491299 9.113730 39 H 6.623483 8.677714 4.887598 3.492337 7.491981 40 H 5.165311 7.235769 2.525401 5.645572 6.256070 41 H 4.126169 4.411825 4.937657 10.680850 4.472643 42 H 7.024809 6.025679 8.283616 14.883894 6.961166 43 H 6.651622 5.946711 7.440822 14.657060 6.869650 44 H 3.262680 3.968851 4.037065 10.875265 4.124949 45 H 2.522425 4.196087 2.737563 9.113615 3.756050 46 H 5.645152 6.910111 3.002043 9.651398 6.643122 47 H 6.656271 7.875491 3.486461 10.576304 7.732306 48 H 6.074693 6.861096 4.184720 11.331377 6.938854 11 12 13 14 15 11 C 0.000000 12 C 2.522692 0.000000 13 C 3.346028 1.553554 0.000000 14 C 4.760557 2.549244 1.563836 0.000000 15 C 5.839154 3.921304 2.560261 1.535519 0.000000 16 C 5.442995 2.968017 2.521216 1.506481 2.487520 17 C 7.220612 4.774792 4.810179 3.917142 4.684015 18 C 6.668194 4.355255 4.256208 3.668876 4.359645 19 C 10.329837 8.891838 8.888830 8.909324 9.277058 20 C 7.372224 5.318726 5.261145 4.931356 5.495042 21 C 8.340815 6.338631 6.491842 6.137511 6.787043 22 C 9.211617 7.410203 7.553870 7.333973 7.902474 23 C 9.215050 7.603567 7.587555 7.528038 7.942473 24 C 8.347968 6.779820 6.569556 6.589105 6.879159 25 C 7.383840 5.594644 5.322028 5.229743 5.568079 26 C 3.218329 2.512397 1.526222 2.538112 3.003537 27 C 3.605799 3.567773 2.533149 3.629258 3.682319 28 C 4.237402 4.702524 3.806449 4.778990 4.685028 29 C 4.539573 5.064328 4.351032 5.133869 5.126269 30 C 4.232400 4.383339 3.849084 4.427701 4.658980 31 C 3.575506 3.107833 2.563016 3.125153 3.625145 32 H 3.131869 4.461683 5.200937 6.636372 7.615760 33 H 1.080475 2.854919 3.538888 4.813010 5.838196 34 H 4.374695 2.655337 1.924543 2.488051 3.075815 35 H 4.872822 2.750037 2.166491 1.092115 2.154495 36 H 8.144509 5.732747 5.869187 4.953819 5.683962 37 H 8.578992 6.487973 6.781117 6.303483 7.067029 38 H 10.039284 8.262518 8.510260 8.263369 8.882886 39 H 8.601538 7.243051 6.914246 7.064337 7.216220 40 H 6.851408 5.129159 4.619104 4.608281 4.789403 41 H 3.912871 3.807897 2.725396 3.871129 3.833092 42 H 5.363041 6.108898 5.433885 6.185530 6.094151 43 H 4.887184 5.066395 4.698371 5.102293 5.372041 44 H 2.733755 1.090375 2.190338 2.807884 4.226801 45 H 3.309050 1.090313 2.180499 2.761810 4.198587 46 H 6.023389 4.220504 2.781783 2.169511 1.092031 47 H 6.795334 4.715368 3.510904 2.171539 1.092350 48 H 5.800465 4.242349 2.824835 2.173986 1.092277 16 17 18 19 20 16 C 0.000000 17 C 2.431297 0.000000 18 C 2.226557 1.365989 0.000000 19 C 7.734895 6.613694 5.702207 0.000000 20 C 3.596557 2.537514 1.474669 4.227620 0.000000 21 C 4.716925 3.034757 2.503532 3.719606 1.400244 22 C 5.972906 4.411624 3.775452 2.453566 2.420879 23 C 6.316426 5.202734 4.266763 1.435452 2.792168 24 C 5.538448 4.939368 3.764790 2.453820 2.421010 25 C 4.155840 3.756655 2.486847 3.720130 1.399862 26 C 3.866654 6.243117 5.748597 10.258921 6.749626 27 C 4.882216 7.240904 6.555018 10.498432 7.364131 28 C 6.137912 8.534790 7.909069 11.834277 8.745658 29 C 6.585790 8.991437 8.551411 12.879815 9.539331 30 C 5.874247 8.214155 7.955407 12.694167 9.079979 31 C 4.527832 6.848314 6.598280 11.451444 7.747386 32 H 6.812026 8.021031 7.118870 8.895930 7.198775 33 H 5.697764 7.609011 7.193429 11.234943 8.049741 34 H 2.453012 4.195260 3.175513 7.072030 3.772321 35 H 2.120059 4.267324 4.329136 9.790063 5.699090 36 H 3.489701 1.079781 2.208775 6.611446 2.940078 37 H 4.822900 2.753528 2.729218 4.584759 2.161138 38 H 6.859517 5.077119 4.648607 2.675381 3.403676 39 H 6.179884 5.875712 4.633372 2.675784 3.403979 40 H 3.778614 4.023052 2.686506 4.593623 2.150936 41 H 4.904103 7.143473 6.283534 9.740494 6.905587 42 H 7.650987 10.059255 9.629257 13.898460 10.611232 43 H 6.517857 8.773241 8.654946 13.585929 9.854592 44 H 3.356341 5.095671 4.951348 9.788146 6.059617 45 H 2.579361 3.930693 3.509031 8.030149 4.423435 46 H 2.771797 4.805808 4.202336 8.590392 5.102751 47 H 2.697450 4.501140 4.416703 9.468421 5.611637 48 H 3.440359 5.716512 5.412466 10.249589 6.538413 21 22 23 24 25 21 C 0.000000 22 C 1.385604 0.000000 23 C 2.407643 1.399696 0.000000 24 C 2.789241 2.426714 1.399148 0.000000 25 C 2.414392 2.789159 2.407570 1.386115 0.000000 26 C 8.005940 9.042510 8.998146 7.904813 6.702641 27 C 8.678982 9.581246 9.337752 8.131921 7.056761 28 C 10.062186 10.964549 10.698267 9.472291 8.421552 29 C 10.818401 11.820450 11.681038 10.510524 9.378285 30 C 10.293868 11.396465 11.419645 10.343230 9.121361 31 C 8.937382 10.064421 10.147786 9.122002 7.867720 32 H 7.957009 8.390638 8.114881 7.366012 6.877738 33 H 9.046935 10.005278 10.067565 9.182759 8.135326 34 H 5.091723 5.978371 5.818309 4.709203 3.526819 35 H 6.793408 8.061492 8.385715 7.534645 6.162403 36 H 2.942600 4.261971 5.272435 5.281556 4.281356 37 H 1.084399 2.133400 3.385697 3.873404 3.401980 38 H 2.146856 1.083865 2.157588 3.408494 3.872999 39 H 3.873215 3.408600 2.157024 1.083982 2.147634 40 H 3.395683 3.872711 3.390749 2.142435 1.083568 41 H 8.239121 9.026458 8.651030 7.392458 6.419137 42 H 11.896401 12.887302 12.719882 11.529723 10.419416 43 H 11.021484 12.176253 12.282787 11.252707 9.998098 44 H 6.996993 8.149344 8.469659 7.717682 6.493508 45 H 5.341790 6.429268 6.724813 6.024401 4.851630 46 H 6.461485 7.448622 7.318989 6.159314 4.927849 47 H 6.816960 7.974527 8.117410 7.144919 5.828565 48 H 7.844046 8.946167 8.937976 7.824557 6.542498 26 27 28 29 30 26 C 0.000000 27 C 1.393750 0.000000 28 C 2.405798 1.385310 0.000000 29 C 2.825213 2.428903 1.384950 0.000000 30 C 2.443018 2.785967 2.380737 1.390397 0.000000 31 C 1.394889 2.378970 2.720511 2.394071 1.384309 32 H 5.560001 5.493129 6.270622 7.037925 7.091285 33 H 3.049740 3.543418 3.918174 3.899657 3.445860 34 H 3.196787 3.609148 4.993494 5.876998 5.634956 35 H 2.758458 4.040146 4.998709 5.055799 4.099584 36 H 7.296756 8.316092 9.604946 10.031226 9.209460 37 H 8.304652 9.118407 10.487237 11.129076 10.480214 38 H 10.013855 10.597404 11.981587 12.807359 12.337657 39 H 8.131842 8.174510 9.461822 10.592856 10.567189 40 H 5.898177 6.137507 7.480568 8.486199 8.320288 41 H 2.146032 1.081633 2.145997 3.402901 3.867493 42 H 3.908192 3.404877 2.147694 1.083161 2.162227 43 H 3.410124 3.868861 3.377273 2.162208 1.083387 44 H 2.752581 3.992842 4.928370 4.987576 4.058871 45 H 3.461334 4.469158 5.690061 6.121592 5.430894 46 H 3.332437 3.678442 4.770733 5.476245 5.248422 47 H 4.010189 4.742985 5.666761 5.990044 5.425628 48 H 2.668755 3.205843 3.956694 4.271035 3.875740 31 32 33 34 35 31 C 0.000000 32 H 6.400025 0.000000 33 H 2.983850 4.162682 0.000000 34 H 4.434803 5.025234 4.939695 0.000000 35 H 2.823922 7.125635 4.718058 3.490923 0.000000 36 H 7.845963 8.835007 8.537793 5.235482 5.212397 37 H 9.101561 8.414775 9.218646 5.622230 6.806342 38 H 10.990974 9.137114 10.837051 6.999104 8.928282 39 H 9.422437 7.413898 9.462885 4.995819 8.072114 40 H 7.124658 6.524794 7.563051 2.752245 5.623780 41 H 3.367024 5.155117 4.126407 3.169544 4.522605 42 H 3.386798 7.796358 4.661634 6.930413 6.063091 43 H 2.135597 7.883788 3.961710 6.556530 4.572305 44 H 2.821528 5.161010 2.696290 3.633718 2.562619 45 H 4.113778 4.605339 3.796741 2.539907 3.070202 46 H 4.259036 7.389859 6.180113 2.647834 3.061398 47 H 4.432745 8.586488 6.758229 3.889041 2.512480 48 H 3.076838 7.833440 5.640756 3.742845 2.474035 36 37 38 39 40 36 H 0.000000 37 H 2.336500 0.000000 38 H 4.726874 2.457383 0.000000 39 H 6.291930 4.957345 4.303484 0.000000 40 H 4.747556 4.298102 4.956559 2.472101 0.000000 41 H 8.219206 8.790049 10.064925 7.332559 5.455180 42 H 11.095163 12.212146 13.878717 11.571286 9.507629 43 H 9.719499 11.124135 13.085680 11.529059 9.238546 44 H 5.985721 7.000409 8.945571 8.242343 6.075899 45 H 4.836163 5.447482 7.241294 6.598946 4.561288 46 H 5.816702 6.899001 8.475568 6.380558 4.040507 47 H 5.393156 7.007395 8.908353 7.555921 5.157757 48 H 6.714363 8.125797 9.936681 8.085563 5.700051 41 42 43 44 45 41 H 0.000000 42 H 4.287895 0.000000 43 H 4.950472 2.518491 0.000000 44 H 4.475686 5.984515 4.538644 0.000000 45 H 4.538555 7.176750 6.087423 1.771960 0.000000 46 H 3.517986 6.436138 6.082875 4.762050 4.411264 47 H 4.911803 6.909518 6.006091 4.906849 4.852940 48 H 3.563784 5.172288 4.573968 4.424065 4.756181 46 47 48 46 H 0.000000 47 H 1.775959 0.000000 48 H 1.774632 1.771162 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2319086 0.0729734 0.0655482 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.4796007816 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4371444510 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-13308.chk" B after Tr= -0.000229 0.000017 0.000021 Rot= 1.000000 0.000000 -0.000003 0.000005 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 5.66D-15 for 3637. Iteration 1 A*A^-1 deviation from orthogonality is 2.41D-15 for 3662 3592. Iteration 1 A^-1*A deviation from unit magnitude is 5.88D-15 for 3637. Iteration 1 A^-1*A deviation from orthogonality is 1.94D-15 for 3643 3507. Error on total polarization charges = 0.01037 SCF Done: E(RwB97XD) = -1794.99735037 A.U. after 5 cycles NFock= 5 Conv=0.74D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000003247 0.000001114 0.000002909 2 9 -0.000002135 0.000001158 0.000002849 3 9 0.000000958 -0.000000883 -0.000002557 4 8 0.000002232 -0.000000080 -0.000006457 5 7 -0.000004207 -0.000004861 -0.000010788 6 7 0.000007481 0.000005417 0.000002655 7 7 0.000002051 -0.000010904 0.000003692 8 7 0.000001828 0.000009080 0.000001794 9 7 0.000008269 -0.000006094 0.000002978 10 6 0.000011237 -0.000003072 0.000005315 11 6 -0.000007807 0.000009215 -0.000003148 12 6 0.000000497 0.000000762 0.000001723 13 6 -0.000006968 0.000009799 0.000001594 14 6 -0.000005222 -0.000003706 -0.000004233 15 6 -0.000002939 0.000000614 0.000000748 16 6 0.000001923 -0.000002495 -0.000006139 17 6 -0.000005442 0.000003979 0.000005875 18 6 -0.000001819 -0.000002049 -0.000005833 19 6 -0.000017023 0.000004030 -0.000012295 20 6 0.000001642 -0.000001718 0.000001042 21 6 0.000002082 -0.000002839 0.000006278 22 6 0.000004981 -0.000002520 -0.000002095 23 6 0.000001947 -0.000002294 0.000002115 24 6 0.000001264 -0.000004095 0.000006682 25 6 -0.000002044 0.000000754 -0.000003840 26 6 0.000001142 -0.000001827 -0.000000846 27 6 -0.000004025 0.000001660 -0.000000982 28 6 -0.000004091 0.000001878 0.000002581 29 6 -0.000001882 -0.000001045 0.000001922 30 6 -0.000000403 0.000000698 -0.000001360 31 6 0.000007252 -0.000001230 0.000003158 32 1 0.000001310 -0.000003861 -0.000000844 33 1 -0.000000934 -0.000001224 -0.000000729 34 1 -0.000001136 -0.000001381 0.000001939 35 1 0.000001767 0.000002951 0.000001416 36 1 0.000000525 0.000001086 -0.000000429 37 1 0.000001918 0.000000004 -0.000000485 38 1 0.000001517 -0.000001051 -0.000002855 39 1 -0.000000951 -0.000002038 -0.000001402 40 1 -0.000001737 -0.000001509 -0.000000688 41 1 0.000000178 -0.000001020 -0.000000190 42 1 -0.000000703 0.000000675 0.000000138 43 1 0.000000145 0.000001798 0.000001030 44 1 0.000007088 0.000000055 0.000003307 45 1 0.000001670 0.000001805 0.000002535 46 1 -0.000001387 0.000000331 -0.000000017 47 1 -0.000001362 0.000002703 0.000001206 48 1 -0.000001932 0.000002228 0.000000736 ------------------------------------------------------------------- Cartesian Forces: Max 0.000017023 RMS 0.000004027 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000010796 RMS 0.000002352 Search for a local minimum. Step number 161 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 DE= 4.16D-09 DEPred=-6.19D-11 R=-6.72D+01 Trust test=-6.72D+01 RLast= 7.15D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 0 0 ITU= -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 -1 0 0 -1 -1 0 ITU= 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 ITU= -1 0 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 -1 -1 0 -1 -1 ITU= 0 -1 -1 0 0 -1 0 0 -1 0 -1 -1 0 0 -1 -1 -1 -1 0 0 Eigenvalues --- 0.00000 0.00102 0.00180 0.00403 0.00494 Eigenvalues --- 0.00766 0.00865 0.00946 0.01345 0.01453 Eigenvalues --- 0.01622 0.01701 0.01784 0.01959 0.01985 Eigenvalues --- 0.02045 0.02102 0.02127 0.02161 0.02201 Eigenvalues --- 0.02209 0.02231 0.02260 0.02284 0.02376 Eigenvalues --- 0.02418 0.02544 0.02713 0.02756 0.02880 Eigenvalues --- 0.03075 0.03307 0.03548 0.03975 0.04051 Eigenvalues --- 0.04487 0.04752 0.04914 0.05252 0.05459 Eigenvalues --- 0.05499 0.05629 0.06029 0.06478 0.06705 Eigenvalues --- 0.07583 0.08436 0.08864 0.09345 0.11434 Eigenvalues --- 0.12517 0.12991 0.13292 0.13688 0.14120 Eigenvalues --- 0.14402 0.14950 0.15213 0.15555 0.15705 Eigenvalues --- 0.15832 0.15934 0.16103 0.16116 0.16215 Eigenvalues --- 0.17224 0.18364 0.19328 0.20170 0.20655 Eigenvalues --- 0.21300 0.21549 0.21860 0.22111 0.22532 Eigenvalues --- 0.22810 0.23068 0.23424 0.24284 0.24492 Eigenvalues --- 0.24752 0.24912 0.26533 0.27044 0.27277 Eigenvalues --- 0.28928 0.29031 0.29725 0.30348 0.30757 Eigenvalues --- 0.31484 0.31855 0.32924 0.33639 0.34197 Eigenvalues --- 0.34464 0.34530 0.34751 0.34828 0.35112 Eigenvalues --- 0.35297 0.35521 0.35541 0.35610 0.35657 Eigenvalues --- 0.35851 0.36076 0.36198 0.36918 0.37403 Eigenvalues --- 0.37805 0.38182 0.38798 0.39157 0.40594 Eigenvalues --- 0.41910 0.43377 0.43673 0.44112 0.45003 Eigenvalues --- 0.45817 0.45924 0.46554 0.47516 0.48283 Eigenvalues --- 0.48596 0.49068 0.49456 0.50575 0.51237 Eigenvalues --- 0.51633 0.53592 0.53958 0.56637 0.58842 Eigenvalues --- 0.61165 0.66153 1.25801 Eigenvalue 1 is 8.32D-07 Eigenvector: D75 D73 D76 D106 D7 1 0.28510 0.24818 0.19131 0.19073 0.18633 D6 D108 D5 D101 D74 1 0.18483 0.17112 0.16571 -0.15440 0.15440 En-DIIS/RFO-DIIS IScMMF= 0 using points: 161 160 159 158 157 RFO step: Lambda=-2.54110633D-09. DidBck=T Rises=F RFO-DIIS coefs: 0.00651 0.78808 0.27582 0.32287 -0.39328 Iteration 1 RMS(Cart)= 0.00015707 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 3.27539 0.00000 0.00000 0.00000 0.00000 3.27539 R2 3.24658 0.00000 -0.00001 0.00000 -0.00001 3.24657 R3 2.55985 0.00000 0.00001 0.00000 0.00001 2.55986 R4 2.54145 0.00000 0.00001 0.00000 0.00001 2.54146 R5 2.65405 0.00000 0.00002 0.00001 0.00002 2.65407 R6 1.84110 0.00000 0.00001 0.00000 0.00000 1.84110 R7 2.55557 0.00001 0.00001 0.00000 0.00002 2.55559 R8 2.54013 0.00000 0.00000 0.00000 0.00001 2.54013 R9 2.73569 0.00000 -0.00001 -0.00001 -0.00001 2.73567 R10 2.49455 0.00000 -0.00001 0.00000 -0.00001 2.49454 R11 2.56897 0.00000 0.00000 -0.00001 -0.00001 2.56896 R12 2.49729 0.00001 0.00001 0.00000 0.00001 2.49730 R13 2.46222 0.00000 0.00000 0.00000 0.00000 2.46222 R14 2.60715 0.00001 0.00001 0.00000 0.00001 2.60716 R15 2.19181 0.00001 0.00001 0.00000 0.00001 2.19182 R16 2.04249 0.00000 0.00000 0.00000 0.00000 2.04249 R17 2.04180 0.00000 0.00000 0.00001 0.00001 2.04181 R18 2.93579 0.00000 0.00000 -0.00001 -0.00001 2.93578 R19 2.06051 -0.00001 -0.00001 0.00000 -0.00001 2.06050 R20 2.06039 0.00000 0.00000 0.00000 0.00001 2.06040 R21 2.95522 0.00000 0.00000 -0.00001 -0.00001 2.95521 R22 2.88414 0.00000 -0.00001 0.00000 -0.00001 2.88413 R23 2.90171 0.00000 0.00000 0.00000 -0.00001 2.90170 R24 2.84684 0.00000 0.00000 0.00000 -0.00001 2.84683 R25 2.06380 0.00000 0.00000 0.00000 0.00000 2.06380 R26 2.06364 0.00000 0.00000 0.00000 0.00000 2.06364 R27 2.06424 0.00000 0.00000 0.00000 0.00000 2.06424 R28 2.06410 0.00000 0.00000 0.00000 0.00000 2.06411 R29 2.58135 0.00000 0.00001 0.00000 0.00001 2.58135 R30 2.04049 0.00000 0.00000 0.00000 -0.00001 2.04048 R31 2.78672 0.00001 0.00002 0.00001 0.00002 2.78674 R32 2.71261 -0.00001 -0.00003 0.00001 -0.00002 2.71259 R33 2.64608 0.00000 0.00001 0.00000 0.00001 2.64609 R34 2.64536 0.00000 0.00000 -0.00001 -0.00001 2.64535 R35 2.61841 0.00000 -0.00001 -0.00001 -0.00001 2.61840 R36 2.04922 0.00000 0.00000 0.00000 0.00000 2.04921 R37 2.64504 -0.00001 -0.00001 0.00000 -0.00001 2.64503 R38 2.04821 0.00000 -0.00001 0.00000 -0.00001 2.04820 R39 2.64401 0.00000 -0.00001 0.00000 -0.00001 2.64399 R40 2.61938 0.00000 0.00001 0.00000 0.00001 2.61939 R41 2.04843 0.00000 0.00000 0.00000 0.00000 2.04843 R42 2.04765 0.00000 0.00000 0.00000 0.00000 2.04765 R43 2.63381 0.00000 0.00000 0.00000 0.00000 2.63381 R44 2.63596 -0.00001 -0.00001 0.00000 -0.00001 2.63595 R45 2.61786 0.00000 0.00000 0.00000 -0.00001 2.61785 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61718 0.00000 0.00000 -0.00001 -0.00001 2.61717 R48 2.62747 0.00000 0.00000 0.00000 0.00000 2.62746 R49 2.04688 0.00000 0.00000 0.00000 0.00000 2.04688 R50 2.61596 0.00000 0.00000 0.00001 0.00001 2.61598 R51 2.04730 0.00000 0.00000 0.00000 0.00000 2.04731 A1 1.56331 0.00000 0.00001 0.00000 0.00001 1.56332 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0.00000 0.00003 0.00002 3.13179 D122 0.00076 0.00000 -0.00004 -0.00002 -0.00006 0.00069 D123 -0.00873 0.00000 0.00001 0.00001 0.00001 -0.00872 D124 -3.13975 0.00000 -0.00003 -0.00004 -0.00007 -3.13982 Item Value Threshold Converged? Maximum Force 0.000011 0.000002 NO RMS Force 0.000002 0.000001 NO Maximum Displacement 0.000690 0.000006 NO RMS Displacement 0.000157 0.000004 NO Predicted change in Energy=-4.135984D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992875 7.927730 6.677227 2 9 0 -2.007031 10.812362 2.835713 3 9 0 2.411921 9.469466 -0.000209 4 8 0 1.073007 8.393439 4.471183 5 7 0 1.117284 11.169663 5.084448 6 7 0 2.151778 10.906515 5.914778 7 7 0 2.699717 12.550796 4.462406 8 7 0 -0.511361 7.358200 6.486210 9 7 0 3.789706 4.281831 11.978662 10 6 0 3.071534 11.759294 5.503242 11 6 0 1.464138 12.145251 4.227277 12 6 0 -0.104865 10.396131 5.145313 13 6 0 -0.064466 9.169033 4.193415 14 6 0 -1.365168 8.319447 4.372143 15 6 0 -1.373702 7.104231 3.433535 16 6 0 -1.499361 7.859320 5.800341 17 6 0 -2.209242 7.235695 8.040521 18 6 0 -0.890926 7.007123 7.765314 19 6 0 2.997809 4.744221 11.268474 20 6 0 0.109702 6.429003 8.681396 21 6 0 -0.108426 6.398421 10.064212 22 6 0 0.832779 5.843579 10.916365 23 6 0 2.017495 5.316183 10.389648 24 6 0 2.251312 5.348986 9.010572 25 6 0 1.300646 5.902670 8.167363 26 6 0 0.062451 9.652416 2.751343 27 6 0 1.187954 9.325500 1.997085 28 6 0 1.313171 9.799705 0.701507 29 6 0 0.352823 10.600265 0.105765 30 6 0 -0.775683 10.932593 0.846865 31 6 0 -0.899293 10.457786 2.141318 32 1 0 4.042595 11.816622 5.974371 33 1 0 0.794697 12.524633 3.468754 34 1 0 0.904679 7.946488 5.320357 35 1 0 -2.219773 8.957029 4.135812 36 1 0 -2.757760 7.022084 8.945737 37 1 0 -1.011625 6.825507 10.485810 38 1 0 0.658156 5.825368 11.985912 39 1 0 3.170055 4.940526 8.605494 40 1 0 1.475497 5.924367 7.098215 41 1 0 1.961285 8.705490 2.430070 42 1 0 0.485277 10.953777 -0.909480 43 1 0 -1.559039 11.555844 0.432573 44 1 0 -0.946173 11.045188 4.900712 45 1 0 -0.210274 10.061410 6.177611 46 1 0 -0.494518 6.482336 3.614683 47 1 0 -2.270299 6.502859 3.599943 48 1 0 -1.364973 7.426620 2.389954 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.904103 0.000000 3 F 8.727940 5.419683 0.000000 4 O 4.649184 4.244124 4.789977 0.000000 5 N 5.471791 3.865982 5.515478 2.843497 0.000000 6 N 5.993492 5.175442 6.092607 3.092453 1.352358 7 N 7.660534 5.274633 5.430686 4.464289 2.190560 8 N 2.553187 5.243510 7.421365 2.764466 4.375463 9 N 9.348861 12.642924 13.126432 8.980424 10.105161 10 C 7.268850 5.814139 5.997198 4.048238 2.083781 11 C 6.607172 3.970146 5.092127 3.780022 1.344180 12 C 4.096385 3.020883 5.802527 2.419217 1.447656 13 C 4.035559 2.883998 4.879471 1.404474 2.488573 14 C 2.848910 2.997872 5.891215 2.441308 3.846256 15 C 3.717716 3.809033 5.631685 2.953838 5.045619 16 C 1.733262 4.215116 7.178933 2.944320 4.279919 17 C 1.718012 6.318502 9.539299 4.985349 5.939718 18 C 2.539614 6.326650 8.790636 4.078014 5.342911 19 C 8.191616 11.531792 12.233333 7.951403 9.113993 20 C 3.986083 7.606997 9.482346 4.744771 6.035488 21 C 4.704306 8.679791 10.820168 6.054572 7.004653 22 C 6.078618 9.902033 11.610872 6.935407 7.903125 23 C 6.760625 10.171860 11.196181 6.737194 7.951023 24 C 6.292528 9.279593 9.909507 5.591346 7.112015 25 C 4.975509 7.966950 8.981436 4.462902 6.105670 26 C 5.265180 2.373889 3.622779 2.358834 2.976254 27 C 6.429373 3.622428 2.346914 2.646340 3.596907 28 C 7.599708 4.074807 1.344885 4.030598 4.596230 29 C 7.843485 3.614763 2.351557 4.944251 5.069112 30 C 6.923747 2.342262 3.608198 4.795898 4.647217 31 C 5.599889 1.354619 4.065348 3.685074 3.638044 32 H 8.069407 6.888954 6.622979 4.774537 3.125374 33 H 6.765466 3.343994 4.897262 4.260174 2.133183 34 H 4.127030 4.781710 5.735823 0.974266 3.238783 35 H 2.848848 2.275473 6.230719 3.357456 4.114804 36 H 2.453896 7.229260 10.618156 6.047894 6.864979 37 H 4.432330 8.683883 11.343183 6.555901 7.251115 38 H 6.777322 10.756370 12.649991 7.952248 8.740853 39 H 7.115006 9.724765 9.754189 5.780376 7.444044 40 H 4.914981 7.361346 7.989508 3.627617 5.629983 41 H 6.571679 4.511208 2.587082 2.247789 3.718899 42 H 8.877648 4.500896 2.596519 5.987678 6.031020 43 H 7.363071 2.555102 4.506529 5.765314 5.380686 44 H 4.130804 2.333205 6.146440 3.360559 2.075358 45 H 3.541903 3.867887 6.737342 2.709397 2.045884 46 H 4.208341 4.652270 5.517044 2.615921 5.170024 47 H 3.467283 4.384653 6.609466 3.938407 5.954708 48 H 4.613230 3.474794 4.914370 3.348134 5.237583 6 7 8 9 10 6 N 0.000000 7 N 2.261257 0.000000 8 N 4.473185 6.431940 0.000000 9 N 9.129071 11.227554 7.624320 0.000000 10 C 1.320054 1.359435 5.759599 9.917625 0.000000 11 C 2.203401 1.321516 5.649888 11.283866 2.088246 12 C 2.438239 3.602030 3.345485 9.962280 3.475030 13 C 3.300557 4.376001 2.955628 9.967420 4.273125 14 C 4.630503 5.868199 2.474320 10.036643 5.726802 15 C 5.748299 6.878691 3.182288 10.375256 6.761170 16 C 4.757027 6.436790 1.302951 8.885061 6.015907 17 C 6.083765 8.071622 2.305144 7.760260 7.401846 18 C 5.280889 7.384729 1.379649 6.862058 6.587957 19 C 8.206808 10.361179 6.482068 1.159859 9.080450 20 C 5.645561 7.873017 2.463324 5.387462 6.876416 21 C 6.530638 8.781663 3.726342 4.831202 7.723570 22 C 7.238022 9.493462 4.871043 3.508697 8.325239 23 C 7.162005 9.377487 5.079544 2.595301 8.154854 24 C 6.362388 8.529534 4.247553 3.509279 7.352970 25 C 5.553110 7.738325 2.868486 4.832033 6.673351 26 C 3.993166 4.275922 4.420624 11.308361 4.589821 27 C 4.333230 4.331947 5.187503 11.482143 4.665229 28 C 5.395043 4.861622 6.538551 12.796655 5.476174 29 C 6.088896 5.319097 7.208875 13.881659 6.153657 30 C 5.852730 5.269641 6.681943 13.747448 6.096421 31 C 4.873335 4.766656 5.351263 12.526072 5.363201 32 H 2.099294 2.151365 6.393592 9.637871 1.080837 33 H 3.231564 2.148750 6.123957 12.220164 3.147836 34 H 3.266551 5.015764 1.926257 8.129337 4.389327 35 H 5.106435 6.101082 3.316519 10.930765 6.141700 36 H 6.955508 8.969446 3.347918 7.718610 8.262723 37 H 6.896092 9.101340 4.065812 5.634863 8.114211 38 H 8.056528 10.295752 5.827870 3.491299 9.113774 39 H 6.623433 8.677708 4.887672 3.492293 7.491947 40 H 5.165237 7.235728 2.525476 5.645552 6.256008 41 H 4.126013 4.411581 4.937756 10.681174 4.472444 42 H 7.024952 6.025891 8.283579 14.884163 6.961363 43 H 6.651794 5.946973 7.440724 14.657166 6.869882 44 H 3.262647 3.968814 4.036923 10.875152 4.124919 45 H 2.522414 4.196072 2.737376 9.113483 3.756041 46 H 5.645058 6.909991 3.002181 9.651577 6.643016 47 H 6.656231 7.875433 3.486547 10.576368 7.732259 48 H 6.074668 6.861045 4.184811 11.331537 6.938819 11 12 13 14 15 11 C 0.000000 12 C 2.522694 0.000000 13 C 3.345991 1.553548 0.000000 14 C 4.760540 2.549269 1.563831 0.000000 15 C 5.839114 3.921319 2.560259 1.535515 0.000000 16 C 5.442983 2.968011 2.521206 1.506477 2.487513 17 C 7.220685 4.774829 4.810206 3.917139 4.683987 18 C 6.668163 4.355189 4.256213 3.668884 4.359680 19 C 10.329852 8.891782 8.888923 8.909388 9.277178 20 C 7.372189 5.318649 5.261185 4.931397 5.495131 21 C 8.340793 6.338554 6.491878 6.137539 6.787118 22 C 9.211601 7.410125 7.553923 7.334012 7.902566 23 C 9.215053 7.603508 7.587642 7.528105 7.942597 24 C 8.347980 6.779784 6.569672 6.589202 6.879314 25 C 7.383822 5.594590 5.322116 5.229825 5.568215 26 C 3.218282 2.512409 1.526217 2.538089 3.003526 27 C 3.605694 3.567769 2.533161 3.629253 3.682324 28 C 4.237385 4.702549 3.806449 4.778937 4.684960 29 C 4.539698 5.064404 4.351027 5.133771 5.126129 30 C 4.232555 4.383428 3.849074 4.427597 4.658846 31 C 3.575552 3.107878 2.562991 3.125079 3.625082 32 H 3.131896 4.461677 5.200912 6.636360 7.615691 33 H 1.080481 2.854922 3.538834 4.812975 5.838147 34 H 4.374635 2.655292 1.924541 2.488054 3.075795 35 H 4.872816 2.750080 2.166474 1.092114 2.154504 36 H 8.144639 5.732824 5.869223 4.953809 5.683901 37 H 8.578946 6.487872 6.781111 6.303473 7.067063 38 H 10.039271 8.262438 8.510305 8.263399 8.882967 39 H 8.601570 7.243037 6.914394 7.064461 7.216406 40 H 6.851410 5.129137 4.619221 4.608389 4.789561 41 H 3.912680 3.807859 2.725422 3.871172 3.833160 42 H 5.363213 6.108989 5.433881 6.185417 6.093979 43 H 4.887411 5.066505 4.698356 5.102163 5.371870 44 H 2.733726 1.090368 2.190350 2.807954 4.226882 45 H 3.309057 1.090316 2.180512 2.761871 4.198622 46 H 6.023306 4.220480 2.781765 2.169505 1.092032 47 H 6.795305 4.715384 3.510896 2.171531 1.092349 48 H 5.800440 4.242390 2.824852 2.173985 1.092278 16 17 18 19 20 16 C 0.000000 17 C 2.431306 0.000000 18 C 2.226556 1.365994 0.000000 19 C 7.734912 6.613660 5.702203 0.000000 20 C 3.596577 2.537513 1.474681 4.227603 0.000000 21 C 4.716940 3.034761 2.503549 3.719586 1.400248 22 C 5.972922 4.411615 3.775463 2.453554 2.420878 23 C 6.316451 5.202713 4.266769 1.435441 2.792162 24 C 5.538493 4.939352 3.764803 2.453797 2.421009 25 C 4.155876 3.756641 2.486855 3.720115 1.399859 26 C 3.866631 6.243119 5.748600 10.259055 6.749677 27 C 4.882223 7.240950 6.555081 10.498683 7.364261 28 C 6.137877 8.534792 7.909104 11.834556 8.745776 29 C 6.585709 8.991377 8.551390 12.880034 9.539391 30 C 5.874150 8.214063 7.955346 12.694295 9.079983 31 C 4.527754 6.848244 6.598218 11.451516 7.747373 32 H 6.812034 8.021181 7.118876 8.895952 7.198755 33 H 5.697731 7.609045 7.193377 11.234952 8.049693 34 H 2.453037 4.195357 3.175598 7.072185 3.772444 35 H 2.120051 4.267301 4.329117 9.790086 5.699096 36 H 3.489706 1.079776 2.208776 6.611380 2.940061 37 H 4.822891 2.753539 2.729222 4.584744 2.161134 38 H 6.859529 5.077116 4.648619 2.675364 3.403676 39 H 6.179942 5.875698 4.633389 2.675755 3.403981 40 H 3.778663 4.023036 2.686511 4.593609 2.150934 41 H 4.904161 7.143581 6.283660 9.740812 6.905782 42 H 7.650891 10.059179 9.629229 13.898703 10.611292 43 H 6.517728 8.773103 8.654844 13.586016 9.854556 44 H 3.356353 5.095683 4.951259 9.788032 6.059505 45 H 2.579395 3.930772 3.508954 8.030017 4.423313 46 H 2.771803 4.805817 4.202413 8.590571 5.102892 47 H 2.697421 4.501057 4.416703 9.468481 5.611686 48 H 3.440353 5.716481 5.412503 10.249744 6.538512 21 22 23 24 25 21 C 0.000000 22 C 1.385598 0.000000 23 C 2.407631 1.399689 0.000000 24 C 2.789234 2.426706 1.399141 0.000000 25 C 2.414392 2.789159 2.407570 1.386122 0.000000 26 C 8.005980 9.042579 8.998267 7.904971 6.702760 27 C 8.679109 9.581414 9.337981 8.132183 7.056968 28 C 10.062301 10.964718 10.698510 9.472569 8.421760 29 C 10.818452 11.820554 11.681220 10.510746 9.378439 30 C 10.293854 11.396493 11.419746 10.343378 9.121455 31 C 8.937347 10.064415 10.147841 9.122105 7.867784 32 H 7.957052 8.390678 8.114889 7.365971 6.877669 33 H 9.046887 10.005241 10.067560 9.182776 8.135312 34 H 5.091861 5.978521 5.818469 4.709366 3.526957 35 H 6.793393 8.061485 8.385741 7.534710 6.162455 36 H 2.942603 4.261950 5.272384 5.281501 4.281310 37 H 1.084397 2.133398 3.385687 3.873396 3.401974 38 H 2.146852 1.083862 2.157575 3.408480 3.872995 39 H 3.873209 3.408590 2.157016 1.083982 2.147643 40 H 3.395685 3.872711 3.390750 2.142443 1.083569 41 H 8.239319 9.026697 8.651326 7.392783 6.419405 42 H 11.896455 12.887416 12.720080 11.529960 10.419576 43 H 11.021423 12.176234 12.282846 11.252819 9.998157 44 H 6.996856 8.149202 8.469548 7.717615 6.493435 45 H 5.341678 6.429140 6.724685 6.024285 4.851505 46 H 6.461620 7.448778 7.319171 6.159520 4.928034 47 H 6.816991 7.974570 8.117479 7.145018 5.828653 48 H 7.844127 8.946274 8.938128 7.824746 6.542660 26 27 28 29 30 26 C 0.000000 27 C 1.393750 0.000000 28 C 2.405790 1.385305 0.000000 29 C 2.825211 2.428901 1.384945 0.000000 30 C 2.443022 2.785969 2.380730 1.390395 0.000000 31 C 1.394885 2.378965 2.720501 2.394070 1.384315 32 H 5.559968 5.493038 6.270630 7.038073 7.091447 33 H 3.049671 3.543291 3.918125 3.899761 3.446010 34 H 3.196775 3.609163 4.993501 5.876993 5.634941 35 H 2.758416 4.040115 4.998625 5.055666 4.099442 36 H 7.296763 8.316138 9.604946 10.031162 9.209367 37 H 8.304639 9.118474 10.487284 11.129055 10.480128 38 H 10.013912 10.597561 11.981745 12.807450 12.337667 39 H 8.132047 8.174827 9.462170 10.593151 10.567404 40 H 5.898334 6.137745 7.480806 8.486387 8.320427 41 H 2.146033 1.081633 2.145994 3.402899 3.867495 42 H 3.908190 3.404872 2.147689 1.083160 2.162225 43 H 3.410127 3.868863 3.377269 2.162210 1.083387 44 H 2.752620 3.992853 4.928406 4.987671 4.058992 45 H 3.461353 4.469162 5.690087 6.121663 5.430976 46 H 3.332413 3.678440 4.770668 5.476115 5.248300 47 H 4.010181 4.742992 5.666691 5.989891 5.425483 48 H 2.668765 3.205859 3.956620 4.270875 3.875595 31 32 33 34 35 31 C 0.000000 32 H 6.400077 0.000000 33 H 2.983881 4.162720 0.000000 34 H 4.434774 5.025156 4.939630 0.000000 35 H 2.823818 7.125646 4.718029 3.490922 0.000000 36 H 7.845895 8.835239 8.537877 5.235586 5.212372 37 H 9.101463 8.414836 9.218563 5.622342 6.806283 38 H 10.990951 9.137188 10.837010 6.999254 8.928262 39 H 9.422597 7.413828 9.462933 4.995985 8.072211 40 H 7.124770 6.524698 7.563067 2.752378 5.623868 41 H 3.367021 5.154906 4.126215 3.169583 4.522618 42 H 3.386799 7.796564 4.661787 6.930407 6.062942 43 H 2.135604 7.884024 3.961947 6.556508 4.572132 44 H 2.821612 5.160975 2.696273 3.633689 2.562721 45 H 4.113822 4.605320 3.796754 2.539862 3.070291 46 H 4.258973 7.389731 6.180026 2.647794 3.061402 47 H 4.432685 8.586421 6.758194 3.889007 2.512501 48 H 3.076792 7.833387 5.640720 3.742839 2.474036 36 37 38 39 40 36 H 0.000000 37 H 2.336548 0.000000 38 H 4.726868 2.457388 0.000000 39 H 6.291871 4.957337 4.303464 0.000000 40 H 4.747503 4.298097 4.956555 2.472117 0.000000 41 H 8.219316 8.790192 10.065156 7.332935 5.455475 42 H 11.095080 12.212123 13.878819 11.571601 9.507821 43 H 9.719356 11.123998 13.085640 11.529242 9.238654 44 H 5.985770 7.000237 8.945416 8.242308 6.075879 45 H 4.836291 5.447367 7.241173 6.598840 4.561190 46 H 5.816677 6.899098 8.475715 6.380789 4.040703 47 H 5.393025 7.007391 8.908385 7.556049 5.157862 48 H 6.714297 8.125828 9.936774 8.085795 5.700241 41 42 43 44 45 41 H 0.000000 42 H 4.287889 0.000000 43 H 4.950475 2.518496 0.000000 44 H 4.475664 5.984624 4.538793 0.000000 45 H 4.538530 7.176835 6.087526 1.771959 0.000000 46 H 3.518052 6.435979 6.082723 4.762088 4.411254 47 H 4.911873 6.909325 6.005896 4.906940 4.852975 48 H 3.563862 5.172091 4.573784 4.424176 4.756237 46 47 48 46 H 0.000000 47 H 1.775961 0.000000 48 H 1.774633 1.771165 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2319156 0.0729728 0.0655468 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.4787640889 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4363078211 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-13308.chk" B after Tr= 0.000092 -0.000003 -0.000022 Rot= 1.000000 0.000000 0.000002 -0.000002 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 6.33D-15 for 3646. Iteration 1 A*A^-1 deviation from orthogonality is 3.22D-15 for 1364 734. Iteration 1 A^-1*A deviation from unit magnitude is 6.55D-15 for 3646. Iteration 1 A^-1*A deviation from orthogonality is 4.36D-15 for 2802 2683. Error on total polarization charges = 0.01037 SCF Done: E(RwB97XD) = -1794.99735037 A.U. after 5 cycles NFock= 5 Conv=0.77D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000786 0.000000636 0.000001139 2 9 0.000001576 0.000003080 0.000000251 3 9 -0.000001186 -0.000000622 -0.000000605 4 8 -0.000001267 0.000002230 -0.000004310 5 7 0.000007511 0.000000002 -0.000001801 6 7 -0.000001722 0.000002325 0.000002568 7 7 -0.000000164 0.000000293 -0.000004360 8 7 -0.000001673 -0.000001956 0.000001000 9 7 -0.000000373 -0.000002150 -0.000003743 10 6 0.000003124 -0.000006009 -0.000001023 11 6 0.000001664 0.000001381 0.000003724 12 6 0.000001466 0.000001062 0.000000968 13 6 0.000001076 -0.000000947 0.000000155 14 6 -0.000003257 0.000001279 -0.000000962 15 6 -0.000002498 0.000000545 -0.000000578 16 6 -0.000000226 0.000002771 0.000001322 17 6 0.000001884 0.000001290 -0.000000593 18 6 0.000000843 0.000001351 0.000002577 19 6 -0.000002118 -0.000002136 -0.000000232 20 6 -0.000003336 -0.000000791 -0.000002527 21 6 -0.000000445 0.000002658 -0.000000100 22 6 0.000002132 -0.000003867 0.000000621 23 6 0.000002540 -0.000003130 -0.000000028 24 6 -0.000000245 -0.000000681 -0.000001598 25 6 0.000000913 -0.000002887 -0.000001923 26 6 -0.000000450 0.000002622 -0.000000610 27 6 -0.000003488 -0.000000977 0.000002931 28 6 0.000002364 -0.000001420 -0.000002072 29 6 -0.000003321 0.000003842 0.000001256 30 6 -0.000002524 0.000000442 0.000004773 31 6 -0.000000047 -0.000002374 -0.000003720 32 1 0.000002212 -0.000002073 -0.000001303 33 1 0.000003664 -0.000000578 0.000002695 34 1 0.000000473 -0.000000379 0.000002277 35 1 0.000000306 0.000000551 0.000001440 36 1 -0.000000415 0.000001418 0.000002439 37 1 0.000000522 0.000000002 0.000000516 38 1 0.000000487 -0.000000423 -0.000000532 39 1 -0.000001707 -0.000002296 -0.000002084 40 1 -0.000000812 -0.000000206 -0.000000696 41 1 -0.000000633 -0.000001455 -0.000000343 42 1 -0.000000672 0.000000758 -0.000000112 43 1 0.000000979 0.000001926 0.000001399 44 1 0.000000193 -0.000000990 0.000000992 45 1 0.000001836 0.000001639 -0.000000615 46 1 -0.000001987 0.000000353 -0.000000185 47 1 -0.000001899 0.000002085 0.000000426 48 1 -0.000002087 0.000001806 0.000001185 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007511 RMS 0.000002015 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000004511 RMS 0.000001135 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= -2.95D-09 DEPred=-4.14D-09 R= 7.14D-01 Trust test= 7.14D-01 RLast= 6.45D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 0 ITU= 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 -1 0 0 -1 -1 ITU= 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 0 ITU= -1 -1 0 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 -1 -1 0 -1 ITU= -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 -1 0 0 -1 -1 -1 -1 0 Eigenvalues --- 0.00005 0.00168 0.00178 0.00448 0.00463 Eigenvalues --- 0.00642 0.00843 0.01117 0.01447 0.01544 Eigenvalues --- 0.01612 0.01680 0.01889 0.01958 0.02016 Eigenvalues --- 0.02040 0.02097 0.02138 0.02145 0.02189 Eigenvalues --- 0.02209 0.02231 0.02264 0.02269 0.02350 Eigenvalues --- 0.02418 0.02536 0.02577 0.02720 0.02777 Eigenvalues --- 0.03093 0.03137 0.03606 0.03919 0.04297 Eigenvalues --- 0.04385 0.04722 0.04983 0.05175 0.05392 Eigenvalues --- 0.05506 0.05627 0.05995 0.06477 0.06967 Eigenvalues --- 0.07537 0.08286 0.08826 0.09210 0.10725 Eigenvalues --- 0.12357 0.12908 0.13226 0.13891 0.14083 Eigenvalues --- 0.14356 0.14912 0.15153 0.15522 0.15573 Eigenvalues --- 0.15762 0.15938 0.15981 0.16112 0.16145 Eigenvalues --- 0.17015 0.18258 0.18622 0.19707 0.20506 Eigenvalues --- 0.21172 0.21440 0.21712 0.22062 0.22260 Eigenvalues --- 0.22584 0.23130 0.23486 0.23873 0.24429 Eigenvalues --- 0.24547 0.24888 0.26362 0.27038 0.27340 Eigenvalues --- 0.28564 0.29409 0.29550 0.30163 0.30469 Eigenvalues --- 0.31743 0.32282 0.33155 0.33796 0.34324 Eigenvalues --- 0.34440 0.34552 0.34789 0.34884 0.35295 Eigenvalues --- 0.35489 0.35540 0.35563 0.35688 0.35765 Eigenvalues --- 0.35950 0.36213 0.36701 0.36782 0.37417 Eigenvalues --- 0.37772 0.38555 0.39206 0.39750 0.40897 Eigenvalues --- 0.42506 0.42930 0.43804 0.44224 0.45061 Eigenvalues --- 0.45286 0.45787 0.46486 0.46902 0.48273 Eigenvalues --- 0.48360 0.48814 0.49356 0.49708 0.50509 Eigenvalues --- 0.51030 0.53024 0.53795 0.55977 0.58199 Eigenvalues --- 0.59738 0.67020 1.26312 Eigenvalue 1 is 4.64D-05 Eigenvector: D63 D5 D32 D43 D30 1 -0.20827 -0.19275 -0.19100 0.18742 -0.18704 D76 D6 D31 D67 D7 1 0.18669 -0.18566 -0.18352 -0.17869 -0.17523 En-DIIS/RFO-DIIS IScMMF= 0 using points: 162 161 160 159 158 RFO step: Lambda=-6.69184778D-10. DidBck=T Rises=F RFO-DIIS coefs: 0.03339 0.01037 0.64463 0.21654 0.09506 Iteration 1 RMS(Cart)= 0.00006350 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27539 0.00000 0.00000 0.00000 0.00000 3.27539 R2 3.24657 0.00000 0.00000 0.00000 0.00000 3.24657 R3 2.55986 0.00000 0.00000 0.00000 0.00000 2.55986 R4 2.54146 0.00000 0.00000 0.00000 0.00000 2.54146 R5 2.65407 0.00000 -0.00001 0.00000 -0.00001 2.65406 R6 1.84110 0.00000 0.00000 0.00000 0.00000 1.84110 R7 2.55559 0.00000 0.00000 0.00000 0.00000 2.55558 R8 2.54013 0.00000 0.00000 0.00000 0.00000 2.54013 R9 2.73567 0.00000 0.00001 0.00000 0.00001 2.73568 R10 2.49454 0.00000 0.00000 0.00000 0.00000 2.49454 R11 2.56896 0.00000 0.00001 0.00000 0.00001 2.56897 R12 2.49730 0.00000 0.00000 0.00000 0.00000 2.49730 R13 2.46222 0.00000 0.00000 0.00000 0.00000 2.46222 R14 2.60716 0.00000 0.00000 0.00000 0.00000 2.60716 R15 2.19182 0.00000 0.00000 0.00000 0.00000 2.19182 R16 2.04249 0.00000 0.00000 0.00000 0.00000 2.04249 R17 2.04181 0.00000 -0.00001 0.00000 -0.00001 2.04181 R18 2.93578 0.00000 0.00001 0.00000 0.00001 2.93579 R19 2.06050 0.00000 0.00000 0.00000 0.00000 2.06050 R20 2.06040 0.00000 0.00000 0.00000 0.00000 2.06040 R21 2.95521 0.00000 0.00001 0.00000 0.00001 2.95522 R22 2.88413 0.00000 0.00000 0.00000 0.00000 2.88413 R23 2.90170 0.00000 0.00000 0.00000 0.00000 2.90171 R24 2.84683 0.00000 0.00000 0.00000 0.00001 2.84684 R25 2.06380 0.00000 0.00000 0.00000 0.00000 2.06379 R26 2.06364 0.00000 0.00000 0.00000 0.00000 2.06364 R27 2.06424 0.00000 0.00000 0.00000 0.00000 2.06424 R28 2.06411 0.00000 0.00000 0.00000 0.00000 2.06410 R29 2.58135 0.00000 0.00000 0.00000 0.00000 2.58135 R30 2.04048 0.00000 0.00000 0.00000 0.00000 2.04049 R31 2.78674 0.00000 -0.00001 0.00000 -0.00001 2.78674 R32 2.71259 0.00000 -0.00001 0.00000 -0.00001 2.71258 R33 2.64609 0.00000 0.00000 0.00000 0.00000 2.64609 R34 2.64535 0.00000 0.00000 0.00000 0.00001 2.64536 R35 2.61840 0.00000 0.00001 0.00000 0.00001 2.61841 R36 2.04921 0.00000 0.00000 0.00000 0.00000 2.04922 R37 2.64503 0.00000 0.00000 0.00000 0.00000 2.64503 R38 2.04820 0.00000 0.00000 0.00000 0.00000 2.04820 R39 2.64399 0.00000 0.00000 0.00000 0.00000 2.64400 R40 2.61939 0.00000 0.00000 0.00000 0.00000 2.61939 R41 2.04843 0.00000 0.00000 0.00000 0.00000 2.04843 R42 2.04765 0.00000 0.00000 0.00000 0.00000 2.04765 R43 2.63381 0.00000 0.00000 0.00000 0.00000 2.63380 R44 2.63595 0.00000 0.00000 0.00000 -0.00001 2.63594 R45 2.61785 0.00000 0.00000 0.00000 0.00000 2.61785 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61717 0.00000 0.00001 0.00000 0.00001 2.61717 R48 2.62746 0.00000 0.00000 0.00000 0.00000 2.62747 R49 2.04688 0.00000 0.00000 0.00000 0.00000 2.04688 R50 2.61598 0.00000 -0.00001 0.00000 -0.00001 2.61597 R51 2.04731 0.00000 0.00000 0.00000 0.00000 2.04730 A1 1.56332 0.00000 0.00000 0.00000 0.00000 1.56332 A2 1.86063 0.00000 0.00001 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0.00000 -3.13850 D50 2.04346 0.00000 -0.00001 0.00000 -0.00002 2.04344 D51 -1.06625 0.00000 0.00000 0.00000 -0.00001 -1.06626 D52 -2.13103 0.00000 -0.00002 0.00000 -0.00002 -2.13105 D53 1.04245 0.00000 -0.00001 0.00000 -0.00001 1.04244 D54 1.00704 0.00000 0.00000 0.00000 0.00000 1.00704 D55 3.10350 0.00000 0.00001 0.00000 0.00001 3.10351 D56 -1.08916 0.00000 0.00000 0.00000 0.00000 -1.08916 D57 -1.13154 0.00000 0.00000 0.00000 0.00000 -1.13155 D58 0.96492 0.00000 0.00000 0.00000 0.00000 0.96492 D59 3.05544 0.00000 0.00000 0.00000 -0.00001 3.05543 D60 3.08500 0.00000 0.00000 0.00000 0.00000 3.08501 D61 -1.10172 0.00000 0.00001 0.00000 0.00001 -1.10171 D62 0.98880 0.00000 0.00000 0.00000 0.00000 0.98880 D63 2.36965 0.00000 0.00002 0.00002 0.00004 2.36969 D64 -0.78752 0.00000 0.00001 0.00001 0.00002 -0.78749 D65 -1.76461 0.00000 0.00003 0.00002 0.00005 -1.76456 D66 1.36141 0.00000 0.00002 0.00001 0.00003 1.36144 D67 0.30962 0.00000 0.00002 0.00002 0.00004 0.30966 D68 -2.84755 0.00000 0.00001 0.00001 0.00002 -2.84752 D69 -0.01466 0.00000 0.00000 0.00000 0.00000 -0.01466 D70 3.13762 0.00000 0.00001 0.00000 0.00001 3.13764 D71 3.10444 0.00000 0.00000 0.00000 0.00000 3.10445 D72 -0.02646 0.00000 0.00002 0.00000 0.00002 -0.02644 D73 2.83204 0.00000 -0.00006 0.00001 -0.00005 2.83199 D74 -0.30736 0.00000 -0.00004 0.00001 -0.00003 -0.30739 D75 -0.32073 0.00000 -0.00008 0.00001 -0.00007 -0.32080 D76 2.82305 0.00000 -0.00005 0.00001 -0.00005 2.82301 D77 3.13258 0.00000 0.00001 0.00000 0.00001 3.13259 D78 -0.02757 0.00000 0.00002 0.00000 0.00002 -0.02755 D79 -0.01120 0.00000 -0.00001 0.00000 -0.00001 -0.01121 D80 3.11185 0.00000 0.00000 0.00000 0.00000 3.11185 D81 -3.13621 0.00000 -0.00002 0.00000 -0.00002 -3.13623 D82 -0.00115 0.00000 0.00000 0.00000 0.00000 -0.00114 D83 0.00754 0.00000 0.00000 0.00000 0.00000 0.00754 D84 -3.14059 0.00000 0.00002 0.00000 0.00002 -3.14057 D85 0.00726 0.00000 0.00002 0.00000 0.00002 0.00728 D86 3.13921 0.00000 -0.00001 0.00000 -0.00001 3.13921 D87 -3.11603 0.00000 0.00001 0.00000 0.00000 -3.11603 D88 0.01592 0.00000 -0.00002 0.00000 -0.00002 0.01590 D89 3.13800 0.00000 -0.00003 0.00000 -0.00003 3.13798 D90 0.00041 0.00000 -0.00001 0.00000 -0.00001 0.00040 D91 0.00603 0.00000 0.00000 0.00000 -0.00001 0.00603 D92 -3.13156 0.00000 0.00001 0.00000 0.00001 -3.13155 D93 3.14158 0.00000 0.00002 0.00000 0.00002 -3.14159 D94 0.00315 0.00000 0.00002 0.00000 0.00002 0.00317 D95 -0.00401 0.00000 0.00000 0.00000 0.00000 -0.00401 D96 3.14074 0.00000 0.00000 0.00000 0.00001 3.14074 D97 -0.00002 0.00000 0.00001 0.00000 0.00000 -0.00001 D98 -3.13506 0.00000 -0.00002 0.00000 -0.00002 -3.13507 D99 3.13841 0.00000 0.00000 0.00000 0.00000 3.13840 D100 0.00337 0.00000 -0.00002 0.00000 -0.00002 0.00335 D101 -3.10970 0.00000 0.00004 0.00000 0.00005 -3.10965 D102 0.02717 0.00000 0.00003 0.00000 0.00003 0.02720 D103 0.00172 0.00000 0.00004 0.00000 0.00004 0.00176 D104 3.13859 0.00000 0.00002 0.00000 0.00002 3.13861 D105 -0.02214 0.00000 0.00000 0.00000 0.00000 -0.02215 D106 3.10877 0.00000 -0.00005 0.00000 -0.00006 3.10871 D107 -3.13281 0.00000 0.00001 0.00000 0.00001 -3.13280 D108 -0.00189 0.00000 -0.00004 0.00000 -0.00005 -0.00194 D109 3.13918 0.00000 -0.00002 0.00000 -0.00001 3.13917 D110 -0.00043 0.00000 0.00000 0.00000 0.00000 -0.00043 D111 0.00235 0.00000 0.00000 0.00000 0.00000 0.00235 D112 -3.13726 0.00000 0.00001 0.00000 0.00001 -3.13725 D113 -3.14041 0.00000 -0.00001 0.00000 -0.00001 -3.14043 D114 0.00063 0.00000 0.00000 0.00000 0.00000 0.00062 D115 -0.00081 0.00000 -0.00002 0.00000 -0.00002 -0.00083 D116 3.14023 0.00000 -0.00001 0.00000 -0.00001 3.14022 D117 0.00067 0.00000 0.00001 0.00000 0.00001 0.00069 D118 3.14117 0.00000 -0.00001 0.00000 -0.00001 3.14116 D119 -3.14036 0.00000 0.00001 0.00000 0.00000 -3.14036 D120 0.00013 0.00000 -0.00001 0.00000 -0.00002 0.00012 D121 3.13179 0.00000 -0.00003 0.00000 -0.00003 3.13176 D122 0.00069 0.00000 0.00002 0.00000 0.00002 0.00072 D123 -0.00872 0.00000 -0.00001 0.00000 -0.00001 -0.00873 D124 -3.13982 0.00000 0.00004 0.00000 0.00004 -3.13978 Item Value Threshold Converged? Maximum Force 0.000005 0.000002 NO RMS Force 0.000001 0.000001 NO Maximum Displacement 0.000318 0.000006 NO RMS Displacement 0.000063 0.000004 NO Predicted change in Energy=-1.102901D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992910 7.927681 6.677245 2 9 0 -2.007020 10.812345 2.835655 3 9 0 2.412029 9.469439 -0.000112 4 8 0 1.072975 8.393424 4.471209 5 7 0 1.117257 11.169687 5.084435 6 7 0 2.151763 10.906540 5.914748 7 7 0 2.699671 12.550832 4.462373 8 7 0 -0.511390 7.358189 6.486226 9 7 0 3.789812 4.281904 11.978586 10 6 0 3.071517 11.759308 5.503187 11 6 0 1.464084 12.145296 4.227282 12 6 0 -0.104887 10.396140 5.145308 13 6 0 -0.064490 9.169020 4.193429 14 6 0 -1.365209 8.319450 4.372161 15 6 0 -1.373784 7.104249 3.433532 16 6 0 -1.499392 7.859309 5.800359 17 6 0 -2.209267 7.235653 8.040537 18 6 0 -0.890949 7.007101 7.765328 19 6 0 2.997868 4.744260 11.268430 20 6 0 0.109687 6.428979 8.681394 21 6 0 -0.108398 6.398437 10.064218 22 6 0 0.832827 5.843597 10.916356 23 6 0 2.017524 5.316184 10.389617 24 6 0 2.251300 5.348955 9.010532 25 6 0 1.300614 5.902623 8.167337 26 6 0 0.062453 9.652383 2.751352 27 6 0 1.187976 9.325454 1.997131 28 6 0 1.313255 9.799678 0.701564 29 6 0 0.352940 10.600272 0.105805 30 6 0 -0.775598 10.932586 0.846862 31 6 0 -0.899268 10.457750 2.141292 32 1 0 4.042590 11.816633 5.974290 33 1 0 0.794624 12.524693 3.468788 34 1 0 0.904668 7.946522 5.320414 35 1 0 -2.219806 8.957048 4.135851 36 1 0 -2.757782 7.022032 8.945754 37 1 0 -1.011582 6.825541 10.485834 38 1 0 0.658234 5.825424 11.985909 39 1 0 3.170026 4.940478 8.605433 40 1 0 1.475439 5.924307 7.098185 41 1 0 1.961284 8.705428 2.430139 42 1 0 0.485445 10.953809 -0.909425 43 1 0 -1.558923 11.555864 0.432552 44 1 0 -0.946211 11.045171 4.900695 45 1 0 -0.210292 10.061441 6.177612 46 1 0 -0.494610 6.482330 3.614650 47 1 0 -2.270392 6.502895 3.599941 48 1 0 -1.365068 7.426664 2.389960 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.904190 0.000000 3 F 8.727971 5.419683 0.000000 4 O 4.649186 4.244123 4.789947 0.000000 5 N 5.471848 3.865981 5.515424 2.843526 0.000000 6 N 5.993551 5.175438 6.092501 3.092464 1.352356 7 N 7.660591 5.274607 5.430608 4.464332 2.190560 8 N 2.553184 5.243546 7.421343 2.764456 4.375503 9 N 9.348862 12.642908 13.126234 8.980341 10.105119 10 C 7.268909 5.814121 5.997060 4.048249 2.083779 11 C 6.607223 3.970132 5.092119 3.780081 1.344178 12 C 4.096437 3.020900 5.802499 2.419223 1.447659 13 C 4.035580 2.884006 4.879466 1.404470 2.488591 14 C 2.848913 2.997883 5.891246 2.441316 3.846274 15 C 3.717699 3.808992 5.631733 2.953875 5.045647 16 C 1.733263 4.215161 7.178941 2.944315 4.279953 17 C 1.718012 6.318578 9.539299 4.985343 5.939775 18 C 2.539612 6.326704 8.790611 4.078003 5.342958 19 C 8.191615 11.531793 12.233175 7.951341 9.113978 20 C 3.986079 7.607037 9.482284 4.744747 6.035530 21 C 4.704315 8.679831 10.820090 6.054532 7.004662 22 C 6.078628 9.902066 11.610766 6.935359 7.903128 23 C 6.760627 10.171878 11.196055 6.737146 7.951034 24 C 6.292519 9.279603 9.909387 5.591306 7.112047 25 C 4.975498 7.966973 8.981350 4.462878 6.105725 26 C 5.265213 2.373886 3.622780 2.358821 2.976256 27 C 6.429388 3.622425 2.346918 2.646311 3.596893 28 C 7.599749 4.074807 1.344884 4.030571 4.596182 29 C 7.843550 3.614757 2.351563 4.944227 5.069041 30 C 6.923821 2.342254 3.608204 4.795879 4.647166 31 C 5.599951 1.354618 4.065349 3.685063 3.638037 32 H 8.069470 6.888934 6.622805 4.774540 3.125373 33 H 6.765510 3.343980 4.897331 4.260247 2.133178 34 H 4.127039 4.781726 5.735802 0.974268 3.238777 35 H 2.848853 2.275504 6.230782 3.357461 4.114800 36 H 2.453899 7.229346 10.618158 6.047890 6.865039 37 H 4.432349 8.683936 11.343120 6.555863 7.251115 38 H 6.777333 10.756399 12.649875 7.952191 8.740834 39 H 7.114989 9.724760 9.754048 5.780335 7.444080 40 H 4.914960 7.361358 7.989429 3.627605 5.630052 41 H 6.571669 4.511206 2.587084 2.247756 3.718903 42 H 8.877723 4.500891 2.596523 5.987653 6.030933 43 H 7.363166 2.555096 4.506532 5.765298 5.380622 44 H 4.130841 2.333220 6.146431 3.360555 2.075371 45 H 3.541967 3.867915 6.737308 2.709403 2.045882 46 H 4.208328 4.652230 5.517053 2.615970 5.170077 47 H 3.467254 4.384616 6.609526 3.938440 5.954733 48 H 4.613210 3.474707 4.914452 3.348175 5.237591 6 7 8 9 10 6 N 0.000000 7 N 2.261259 0.000000 8 N 4.473227 6.431985 0.000000 9 N 9.129027 11.227513 7.624297 0.000000 10 C 1.320054 1.359439 5.759638 9.917576 0.000000 11 C 2.203398 1.321514 5.649931 11.283824 2.088243 12 C 2.438240 3.602033 3.345512 9.962242 3.475031 13 C 3.300559 4.376022 2.955629 9.967358 4.273125 14 C 4.630518 5.868218 2.474328 10.036619 5.726812 15 C 5.748333 6.878722 3.182319 10.375275 6.761194 16 C 4.757061 6.436825 1.302951 8.885044 6.015937 17 C 6.083829 8.071683 2.305143 7.760272 7.401910 18 C 5.280944 7.384783 1.379649 6.862053 6.588011 19 C 8.206796 10.361173 6.482051 1.159859 9.080437 20 C 5.645613 7.873070 2.463317 5.387461 6.876469 21 C 6.530652 8.781679 3.726332 4.831207 7.723586 22 C 7.238029 9.493472 4.871033 3.508701 8.325248 23 C 7.162022 9.377510 5.079533 2.595296 8.154872 24 C 6.362432 8.529586 4.247541 3.509268 7.353016 25 C 5.553179 7.738399 2.868479 4.832024 6.673421 26 C 3.993143 4.275923 4.420622 11.308276 4.589792 27 C 4.333179 4.331940 5.187479 11.482003 4.665169 28 C 5.394953 4.861551 6.538540 12.796499 5.476058 29 C 6.088792 5.318977 7.208879 13.881528 6.153516 30 C 5.852657 5.269548 6.681957 13.747358 6.096321 31 C 4.873312 4.766630 5.351278 12.526009 5.363163 32 H 2.099296 2.151366 6.393633 9.637822 1.080837 33 H 3.231558 2.148743 6.123999 12.220122 3.147830 34 H 3.266525 5.015770 1.926259 8.129252 4.389302 35 H 5.106428 6.101078 3.316518 10.930735 6.141691 36 H 6.955576 8.969512 3.347919 7.718638 8.262795 37 H 6.896095 9.101342 4.065805 5.634872 8.114217 38 H 8.056510 10.295735 5.827856 3.491316 9.113758 39 H 6.623484 8.677769 4.887657 3.492280 7.492001 40 H 5.165324 7.235819 2.525470 5.645541 6.256094 41 H 4.125975 4.411612 4.937713 10.681008 4.472406 42 H 7.024827 6.025736 8.283587 14.884018 6.961192 43 H 6.651713 5.946851 7.440750 14.657093 6.869767 44 H 3.262662 3.968827 4.036931 10.875121 4.124939 45 H 2.522418 4.196069 2.737421 9.113462 3.756044 46 H 5.645119 6.910049 3.002225 9.651610 6.643066 47 H 6.656266 7.875459 3.486582 10.576416 7.732284 48 H 6.074682 6.861057 4.184836 11.331552 6.938823 11 12 13 14 15 11 C 0.000000 12 C 2.522695 0.000000 13 C 3.346029 1.553554 0.000000 14 C 4.760566 2.549276 1.563836 0.000000 15 C 5.839152 3.921329 2.560268 1.535517 0.000000 16 C 5.443018 2.968038 2.521212 1.506480 2.487522 17 C 7.220736 4.774877 4.810220 3.917146 4.683993 18 C 6.668209 4.355225 4.256218 3.668891 4.359705 19 C 10.329840 8.891763 8.888879 8.909374 9.277204 20 C 7.372231 5.318675 5.261177 4.931397 5.495155 21 C 8.340798 6.338558 6.491858 6.137538 6.787147 22 C 9.211602 7.410124 7.553897 7.334009 7.902597 23 C 9.215067 7.603510 7.587614 7.528099 7.942624 24 C 8.348021 6.779798 6.569648 6.589193 6.879334 25 C 7.383884 5.594622 5.322106 5.229821 5.568234 26 C 3.218315 2.512409 1.526217 2.538100 3.003520 27 C 3.605734 3.567755 2.533153 3.629265 3.682337 28 C 4.237376 4.702526 3.806446 4.778967 4.684993 29 C 4.539638 5.064372 4.351023 5.133808 5.126160 30 C 4.232504 4.383408 3.849072 4.427624 4.658846 31 C 3.575556 3.107885 2.562995 3.125093 3.625054 32 H 3.131892 4.461678 5.200907 6.636369 7.615716 33 H 1.080477 2.854921 3.538887 4.813007 5.838189 34 H 4.374654 2.655276 1.924543 2.488092 3.075889 35 H 4.872816 2.750068 2.166480 1.092112 2.154499 36 H 8.144691 5.732875 5.869240 4.953818 5.683908 37 H 8.578939 6.487872 6.781094 6.303476 7.067095 38 H 10.039247 8.262422 8.510271 8.263391 8.882998 39 H 8.601619 7.243049 6.914365 7.064446 7.216417 40 H 6.851490 5.129176 4.619215 4.608383 4.789574 41 H 3.912751 3.807848 2.725412 3.871174 3.833178 42 H 5.363128 6.108951 5.433877 6.185461 6.094023 43 H 4.887329 5.066483 4.698356 5.102198 5.371874 44 H 2.733731 1.090368 2.190342 2.807929 4.226849 45 H 3.309045 1.090315 2.180518 2.761887 4.198652 46 H 6.023370 4.220510 2.781778 2.169510 1.092032 47 H 6.795334 4.715393 3.510905 2.171532 1.092348 48 H 5.800461 4.242380 2.824856 2.173980 1.092277 16 17 18 19 20 16 C 0.000000 17 C 2.431310 0.000000 18 C 2.226559 1.365993 0.000000 19 C 7.734900 6.613666 5.702199 0.000000 20 C 3.596573 2.537512 1.474678 4.227602 0.000000 21 C 4.716938 3.034776 2.503547 3.719585 1.400249 22 C 5.972919 4.411631 3.775463 2.453549 2.420880 23 C 6.316445 5.202721 4.266769 1.435438 2.792165 24 C 5.538482 4.939350 3.764800 2.453797 2.421011 25 C 4.155869 3.756636 2.486853 3.720114 1.399862 26 C 3.866641 6.243138 5.748604 10.258993 6.749663 27 C 4.882219 7.240944 6.555058 10.498572 7.364213 28 C 6.137892 8.534805 7.909094 11.834433 8.745734 29 C 6.585739 8.991415 8.551400 12.879934 9.539370 30 C 5.874184 8.214115 7.955370 12.694231 9.079983 31 C 4.527782 6.848291 6.598244 11.451474 7.747381 32 H 6.812065 8.021251 7.118934 8.895944 7.198816 33 H 5.697766 7.609086 7.193416 11.234938 8.049728 34 H 2.453050 4.195353 3.175588 7.072118 3.772414 35 H 2.120050 4.267303 4.329117 9.790065 5.699089 36 H 3.489712 1.079779 2.208776 6.611397 2.940065 37 H 4.822894 2.753565 2.729224 4.584744 2.161136 38 H 6.859524 5.077132 4.648616 2.675365 3.403675 39 H 6.179925 5.875689 4.633382 2.675760 3.403980 40 H 3.778651 4.023022 2.686506 4.593609 2.150935 41 H 4.904139 7.143549 6.283613 9.740674 6.905709 42 H 7.650929 10.059224 9.629243 13.898594 10.611272 43 H 6.517777 8.773175 8.654885 13.585968 9.854572 44 H 3.356355 5.095719 4.951281 9.788017 6.059524 45 H 2.579435 3.930836 3.509007 8.030014 4.423357 46 H 2.771819 4.805831 4.202452 8.590613 5.102932 47 H 2.697432 4.501062 4.416734 9.468531 5.611720 48 H 3.440356 5.716483 5.412523 10.249767 6.538533 21 22 23 24 25 21 C 0.000000 22 C 1.385601 0.000000 23 C 2.407634 1.399688 0.000000 24 C 2.789237 2.426706 1.399143 0.000000 25 C 2.414395 2.789160 2.407571 1.386120 0.000000 26 C 8.005957 9.042544 8.998223 7.904928 6.702734 27 C 8.679049 9.581337 9.337891 8.132097 7.056904 28 C 10.062247 10.964641 10.698415 9.472477 8.421696 29 C 10.818421 11.820502 11.681148 10.510674 9.378396 30 C 10.293848 11.396471 11.419706 10.343335 9.121434 31 C 8.937351 10.064407 10.147820 9.122079 7.867775 32 H 7.957076 8.390694 8.114915 7.366027 6.877747 33 H 9.046886 10.005237 10.067570 9.182813 8.135368 34 H 5.091811 5.978462 5.818414 4.709325 3.526934 35 H 6.793383 8.061475 8.385729 7.534696 6.162447 36 H 2.942629 4.261977 5.272401 5.281505 4.281307 37 H 1.084398 2.133402 3.385691 3.873399 3.401978 38 H 2.146850 1.083862 2.157578 3.408482 3.872996 39 H 3.873211 3.408591 2.157019 1.083981 2.147638 40 H 3.395687 3.872711 3.390752 2.142444 1.083569 41 H 8.239232 9.026592 8.651210 7.392672 6.419318 42 H 11.896424 12.887360 12.720002 11.529883 10.419530 43 H 11.021436 12.176231 12.282823 11.252790 9.998150 44 H 6.996859 8.149204 8.469551 7.717624 6.493457 45 H 5.341693 6.429152 6.724702 6.024317 4.851558 46 H 6.461665 7.448824 7.319214 6.159554 4.928068 47 H 6.817038 7.974620 8.117525 7.145053 5.828681 48 H 7.844151 8.946299 8.938153 7.824767 6.542679 26 27 28 29 30 26 C 0.000000 27 C 1.393748 0.000000 28 C 2.405791 1.385308 0.000000 29 C 2.825208 2.428902 1.384949 0.000000 30 C 2.443017 2.785968 2.380735 1.390395 0.000000 31 C 1.394882 2.378962 2.720502 2.394065 1.384310 32 H 5.559928 5.492958 6.270488 7.037910 7.091333 33 H 3.049746 3.543393 3.918190 3.899762 3.445998 34 H 3.196775 3.609145 4.993487 5.876985 5.634940 35 H 2.758448 4.040151 4.998687 5.055738 4.099505 36 H 7.296786 8.316136 9.604964 10.031207 9.209427 37 H 8.304624 9.118425 10.487244 11.129039 10.480138 38 H 10.013870 10.597476 11.981660 12.807390 12.337639 39 H 8.131993 8.174728 9.462059 10.593060 10.567343 40 H 5.898307 6.137685 7.480746 8.486343 8.320400 41 H 2.146034 1.081634 2.145995 3.402901 3.867496 42 H 3.908187 3.404873 2.147690 1.083161 2.162227 43 H 3.410122 3.868862 3.377271 2.162207 1.083386 44 H 2.752623 3.992851 4.928400 4.987655 4.058983 45 H 3.461354 4.469144 5.690063 6.121635 5.430964 46 H 3.332392 3.678425 4.770665 5.476110 5.248274 47 H 4.010180 4.743010 5.666735 5.989938 5.425497 48 H 2.668754 3.205893 3.956676 4.270914 3.875580 31 32 33 34 35 31 C 0.000000 32 H 6.400031 0.000000 33 H 2.983918 4.162712 0.000000 34 H 4.434779 5.025124 4.939664 0.000000 35 H 2.823862 7.125636 4.718035 3.490944 0.000000 36 H 7.845950 8.835319 8.537917 5.235582 5.212377 37 H 9.101479 8.414849 9.218549 5.622292 6.806276 38 H 10.990938 9.137177 10.836980 6.999185 8.928246 39 H 9.422555 7.413892 9.462979 4.995947 8.072191 40 H 7.124754 6.524792 7.563142 2.752380 5.623857 41 H 3.367019 5.154846 4.126339 3.169553 4.522641 42 H 3.386795 7.796364 4.661762 6.930399 6.063024 43 H 2.135602 7.883896 3.961887 6.556511 4.572203 44 H 2.821625 5.160997 2.696265 3.633668 2.562672 45 H 4.113834 4.605328 3.796735 2.539844 3.070280 46 H 4.258931 7.389782 6.180093 2.647918 3.061401 47 H 4.432665 8.586448 6.758223 3.889099 2.512494 48 H 3.076734 7.833392 5.640749 3.742929 2.474023 36 37 38 39 40 36 H 0.000000 37 H 2.336594 0.000000 38 H 4.726899 2.457386 0.000000 39 H 6.291867 4.957339 4.303469 0.000000 40 H 4.747491 4.298099 4.956556 2.472113 0.000000 41 H 8.219285 8.790115 10.065043 7.332814 5.455395 42 H 11.095132 12.212109 13.878754 11.571502 9.507775 43 H 9.719440 11.124029 13.085633 11.529192 9.238639 44 H 5.985812 7.000238 8.945404 8.242316 6.075903 45 H 4.836355 5.447374 7.241166 6.598873 4.561252 46 H 5.816691 6.899146 8.475762 6.380813 4.040729 47 H 5.393030 7.007441 8.908438 7.556073 5.157880 48 H 6.714300 8.125852 9.936798 8.085808 5.700257 41 42 43 44 45 41 H 0.000000 42 H 4.287891 0.000000 43 H 4.950474 2.518494 0.000000 44 H 4.475664 5.984604 4.538780 0.000000 45 H 4.538509 7.176801 6.087514 1.771954 0.000000 46 H 3.518046 6.435984 6.082701 4.762076 4.411309 47 H 4.911891 6.909389 6.005917 4.906902 4.853005 48 H 3.563912 5.172146 4.573764 4.424119 4.756246 46 47 48 46 H 0.000000 47 H 1.775962 0.000000 48 H 1.774635 1.771162 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2319118 0.0729734 0.0655470 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.4773270656 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4348708378 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-13308.chk" B after Tr= 0.000133 -0.000019 0.000006 Rot= 1.000000 0.000000 0.000001 -0.000003 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 8.22D-15 for 3651. Iteration 1 A*A^-1 deviation from orthogonality is 2.64D-15 for 3651 732. Iteration 1 A^-1*A deviation from unit magnitude is 8.22D-15 for 3651. Iteration 1 A^-1*A deviation from orthogonality is 1.73D-15 for 3664 3574. Error on total polarization charges = 0.01037 SCF Done: E(RwB97XD) = -1794.99735037 A.U. after 4 cycles NFock= 4 Conv=0.90D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000121 0.000001953 0.000001229 2 9 0.000000186 0.000001902 0.000001307 3 9 -0.000001708 -0.000000470 -0.000000587 4 8 -0.000000471 -0.000000159 -0.000000376 5 7 0.000001499 -0.000000115 -0.000000055 6 7 0.000001796 -0.000001693 -0.000000130 7 7 0.000001781 -0.000001658 -0.000000951 8 7 -0.000000490 0.000000276 0.000000472 9 7 -0.000000096 -0.000002968 -0.000001934 10 6 0.000001791 -0.000001418 -0.000000374 11 6 0.000002398 -0.000000139 0.000000153 12 6 0.000000673 0.000000079 0.000000487 13 6 0.000000246 0.000000629 0.000000265 14 6 -0.000000516 0.000000922 0.000000850 15 6 -0.000001548 0.000001420 0.000000654 16 6 -0.000000259 0.000001011 0.000000775 17 6 0.000000258 0.000001198 0.000001047 18 6 0.000000171 0.000000557 -0.000000210 19 6 -0.000000006 -0.000002867 -0.000001581 20 6 0.000000064 -0.000000432 -0.000000376 21 6 0.000000562 -0.000000322 -0.000000068 22 6 -0.000000145 -0.000000847 -0.000000615 23 6 0.000000266 -0.000001722 -0.000001378 24 6 -0.000000519 -0.000001694 -0.000001238 25 6 -0.000001001 -0.000000941 -0.000000699 26 6 -0.000000513 0.000000292 0.000000497 27 6 -0.000000803 -0.000000077 -0.000000299 28 6 -0.000000968 0.000000059 -0.000000375 29 6 -0.000000849 0.000000644 0.000000357 30 6 -0.000000302 0.000001352 0.000000754 31 6 0.000000059 0.000001291 0.000000434 32 1 0.000002325 -0.000002429 -0.000001019 33 1 0.000001752 -0.000000042 0.000000559 34 1 -0.000000403 -0.000000286 -0.000000413 35 1 -0.000000304 0.000001827 0.000000987 36 1 0.000000336 0.000001461 0.000001016 37 1 0.000000925 0.000000088 0.000000315 38 1 0.000000884 -0.000001115 -0.000000427 39 1 -0.000000971 -0.000002185 -0.000001646 40 1 -0.000000935 -0.000000961 -0.000000755 41 1 -0.000001068 -0.000000593 -0.000000585 42 1 -0.000001031 0.000000813 0.000000291 43 1 -0.000000033 0.000001873 0.000001153 44 1 0.000001535 0.000001029 0.000000980 45 1 0.000001406 0.000000223 0.000000382 46 1 -0.000002141 0.000000852 -0.000000040 47 1 -0.000002076 0.000001881 0.000000795 48 1 -0.000001878 0.000001503 0.000000373 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002968 RMS 0.000001092 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000000590 RMS 0.000000131 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= -1.04D-09 DEPred=-1.10D-09 R= 9.46D-01 Trust test= 9.46D-01 RLast= 2.93D-04 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 ITU= 0 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 -1 0 0 -1 ITU= -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 ITU= 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 -1 -1 0 ITU= -1 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 -1 0 0 -1 -1 -1 -1 Eigenvalues --- 0.00009 0.00216 0.00405 0.00463 0.00530 Eigenvalues --- 0.00736 0.00899 0.01007 0.01292 0.01504 Eigenvalues --- 0.01618 0.01754 0.01839 0.01958 0.01997 Eigenvalues --- 0.02055 0.02088 0.02128 0.02144 0.02189 Eigenvalues --- 0.02193 0.02234 0.02244 0.02317 0.02341 Eigenvalues --- 0.02461 0.02522 0.02645 0.02749 0.02930 Eigenvalues --- 0.03089 0.03441 0.03713 0.04338 0.04613 Eigenvalues --- 0.04857 0.05029 0.05333 0.05352 0.05479 Eigenvalues --- 0.05571 0.05692 0.06248 0.06725 0.07321 Eigenvalues --- 0.07768 0.08535 0.09115 0.09367 0.11094 Eigenvalues --- 0.12921 0.13249 0.14119 0.14154 0.14351 Eigenvalues --- 0.14486 0.14927 0.15006 0.15545 0.15724 Eigenvalues --- 0.15818 0.15973 0.15982 0.16113 0.16254 Eigenvalues --- 0.17617 0.18566 0.18893 0.19931 0.20644 Eigenvalues --- 0.21096 0.21445 0.21834 0.22073 0.22172 Eigenvalues --- 0.22594 0.23279 0.23763 0.24125 0.24417 Eigenvalues --- 0.24761 0.25103 0.26300 0.26906 0.27802 Eigenvalues --- 0.28790 0.29020 0.29762 0.30657 0.31057 Eigenvalues --- 0.31515 0.32496 0.33604 0.33849 0.33974 Eigenvalues --- 0.34545 0.34624 0.34639 0.34913 0.35299 Eigenvalues --- 0.35507 0.35526 0.35579 0.35616 0.35761 Eigenvalues --- 0.35886 0.36281 0.36500 0.36985 0.37036 Eigenvalues --- 0.38627 0.38721 0.39254 0.40486 0.42513 Eigenvalues --- 0.42746 0.43654 0.43929 0.44692 0.45578 Eigenvalues --- 0.45680 0.46633 0.47301 0.48040 0.48349 Eigenvalues --- 0.49339 0.50015 0.50449 0.51462 0.52189 Eigenvalues --- 0.53208 0.54217 0.55355 0.58066 0.59952 Eigenvalues --- 0.62929 0.71999 1.27193 Eigenvalue 1 is 8.75D-05 Eigenvector: D50 D52 D54 D48 D56 1 -0.24727 -0.21704 0.21531 -0.20742 0.20650 D55 D60 D62 D61 D66 1 0.20489 0.19429 0.18548 0.18388 0.17874 En-DIIS/RFO-DIIS IScMMF= 0 using points: 163 162 161 160 159 RFO step: Lambda=-6.11180169D-12. DidBck=T Rises=F RFO-DIIS coefs: 0.51602 0.02382 0.00415 0.30145 0.15456 Iteration 1 RMS(Cart)= 0.00000672 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27539 0.00000 0.00000 0.00000 0.00000 3.27539 R2 3.24657 0.00000 0.00000 0.00000 0.00000 3.24657 R3 2.55986 0.00000 0.00000 0.00000 0.00000 2.55986 R4 2.54146 0.00000 0.00000 0.00000 0.00000 2.54146 R5 2.65406 0.00000 0.00000 0.00000 0.00000 2.65406 R6 1.84110 0.00000 0.00000 0.00000 0.00000 1.84110 R7 2.55558 0.00000 0.00000 0.00000 0.00000 2.55558 R8 2.54013 0.00000 0.00000 0.00000 0.00000 2.54013 R9 2.73568 0.00000 0.00000 0.00000 0.00000 2.73568 R10 2.49454 0.00000 0.00000 0.00000 0.00000 2.49454 R11 2.56897 0.00000 0.00000 0.00000 0.00000 2.56897 R12 2.49730 0.00000 0.00000 0.00000 0.00000 2.49730 R13 2.46222 0.00000 0.00000 0.00000 0.00000 2.46222 R14 2.60716 0.00000 0.00000 0.00000 0.00000 2.60716 R15 2.19182 0.00000 0.00000 0.00000 0.00000 2.19182 R16 2.04249 0.00000 0.00000 0.00000 0.00000 2.04249 R17 2.04181 0.00000 0.00000 0.00000 0.00000 2.04181 R18 2.93579 0.00000 0.00000 0.00000 0.00000 2.93579 R19 2.06050 0.00000 0.00000 0.00000 0.00000 2.06050 R20 2.06040 0.00000 0.00000 0.00000 0.00000 2.06040 R21 2.95522 0.00000 0.00000 0.00000 0.00000 2.95522 R22 2.88413 0.00000 0.00000 0.00000 0.00000 2.88413 R23 2.90171 0.00000 0.00000 0.00000 0.00000 2.90171 R24 2.84684 0.00000 0.00000 0.00000 0.00000 2.84683 R25 2.06379 0.00000 0.00000 0.00000 0.00000 2.06379 R26 2.06364 0.00000 0.00000 0.00000 0.00000 2.06364 R27 2.06424 0.00000 0.00000 0.00000 0.00000 2.06424 R28 2.06410 0.00000 0.00000 0.00000 0.00000 2.06410 R29 2.58135 0.00000 0.00000 0.00000 0.00000 2.58135 R30 2.04049 0.00000 0.00000 0.00000 0.00000 2.04049 R31 2.78674 0.00000 0.00000 0.00000 0.00000 2.78674 R32 2.71258 0.00000 0.00000 0.00000 0.00000 2.71258 R33 2.64609 0.00000 0.00000 0.00000 0.00000 2.64609 R34 2.64536 0.00000 0.00000 0.00000 0.00000 2.64535 R35 2.61841 0.00000 0.00000 0.00000 0.00000 2.61841 R36 2.04922 0.00000 0.00000 0.00000 0.00000 2.04922 R37 2.64503 0.00000 0.00000 0.00000 0.00000 2.64503 R38 2.04820 0.00000 0.00000 0.00000 0.00000 2.04820 R39 2.64400 0.00000 0.00000 0.00000 0.00000 2.64400 R40 2.61939 0.00000 0.00000 0.00000 0.00000 2.61939 R41 2.04843 0.00000 0.00000 0.00000 0.00000 2.04843 R42 2.04765 0.00000 0.00000 0.00000 0.00000 2.04765 R43 2.63380 0.00000 0.00000 0.00000 0.00000 2.63380 R44 2.63594 0.00000 0.00000 0.00000 0.00000 2.63595 R45 2.61785 0.00000 0.00000 0.00000 0.00000 2.61785 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61717 0.00000 0.00000 0.00000 0.00000 2.61717 R48 2.62747 0.00000 0.00000 0.00000 0.00000 2.62747 R49 2.04688 0.00000 0.00000 0.00000 0.00000 2.04688 R50 2.61597 0.00000 0.00000 0.00000 0.00000 2.61597 R51 2.04730 0.00000 0.00000 0.00000 0.00000 2.04730 A1 1.56332 0.00000 0.00000 0.00000 0.00000 1.56332 A2 1.86063 0.00000 0.00000 0.00000 0.00000 1.86063 A3 1.91280 0.00000 0.00000 0.00000 0.00000 1.91280 A4 2.11298 0.00000 0.00000 0.00000 0.00000 2.11298 A5 2.25553 0.00000 0.00000 0.00000 0.00000 2.25553 A6 1.78838 0.00000 0.00000 0.00000 0.00000 1.78838 A7 1.78572 0.00000 0.00000 0.00000 0.00000 1.78572 A8 1.95767 0.00000 0.00000 0.00000 0.00000 1.95767 A9 2.00893 0.00000 0.00000 0.00000 0.00000 2.00893 A10 2.12277 0.00000 0.00000 0.00000 0.00000 2.12277 A11 2.15146 0.00000 0.00000 0.00000 0.00000 2.15146 A12 1.92894 0.00000 0.00000 0.00000 0.00000 1.92894 A13 2.14437 0.00000 0.00000 0.00000 0.00000 2.14437 A14 2.20985 0.00000 0.00000 0.00000 0.00000 2.20985 A15 1.95449 0.00000 0.00000 0.00000 0.00000 1.95449 A16 1.90065 0.00000 0.00000 0.00000 0.00000 1.90065 A17 1.86028 0.00000 0.00000 0.00000 0.00000 1.86028 A18 1.93133 0.00000 0.00000 0.00000 0.00000 1.93133 A19 1.91788 0.00000 0.00000 0.00000 0.00000 1.91787 A20 1.89709 0.00000 0.00000 0.00000 0.00000 1.89709 A21 1.91354 0.00000 0.00000 0.00000 0.00000 1.91354 A22 1.92945 0.00000 0.00000 0.00000 0.00000 1.92945 A23 1.86964 0.00000 0.00000 0.00000 0.00000 1.86964 A24 1.91501 0.00000 0.00000 0.00000 0.00000 1.91501 A25 1.90809 0.00000 0.00000 0.00000 0.00000 1.90809 A26 1.92754 0.00000 0.00000 0.00000 0.00000 1.92754 A27 1.94412 0.00000 0.00000 0.00000 0.00000 1.94412 A28 1.92663 0.00000 0.00000 0.00000 0.00000 1.92663 A29 1.88490 0.00000 0.00000 0.00000 0.00000 1.88490 A30 1.91484 0.00000 0.00000 0.00000 0.00000 1.91484 A31 1.90223 0.00000 0.00000 0.00000 0.00000 1.90222 A32 1.88994 0.00000 0.00000 0.00000 0.00000 1.88994 A33 1.92285 0.00000 0.00000 0.00000 0.00000 1.92285 A34 1.92531 0.00000 0.00000 0.00000 0.00000 1.92531 A35 1.92877 0.00000 0.00000 0.00000 0.00000 1.92877 A36 1.89867 0.00000 0.00000 0.00000 0.00000 1.89867 A37 1.89667 0.00000 0.00000 0.00000 0.00000 1.89667 A38 1.89083 0.00000 0.00000 0.00000 0.00000 1.89083 A39 1.98477 0.00000 0.00000 0.00000 0.00000 1.98477 A40 2.14638 0.00000 0.00000 0.00000 0.00000 2.14639 A41 2.15193 0.00000 0.00000 0.00000 0.00000 2.15193 A42 1.92595 0.00000 0.00000 0.00000 0.00000 1.92595 A43 2.10973 0.00000 0.00000 0.00000 0.00000 2.10973 A44 2.24728 0.00000 0.00000 0.00000 0.00000 2.24729 A45 1.99295 0.00000 0.00000 0.00000 0.00000 1.99295 A46 2.08175 0.00000 0.00000 0.00000 0.00000 2.08175 A47 2.20844 0.00000 0.00000 0.00000 0.00000 2.20844 A48 2.11336 0.00000 0.00000 0.00000 0.00000 2.11336 A49 2.09043 0.00000 0.00000 0.00000 0.00000 2.09043 A50 2.07939 0.00000 0.00000 0.00000 0.00000 2.07939 A51 2.10631 0.00000 0.00000 0.00000 0.00000 2.10631 A52 2.10029 0.00000 0.00000 0.00000 0.00000 2.10029 A53 2.07645 0.00000 0.00000 0.00000 0.00000 2.07645 A54 2.08794 0.00000 0.00000 0.00000 0.00000 2.08794 A55 2.09921 0.00000 0.00000 0.00000 0.00000 2.09921 A56 2.09599 0.00000 0.00000 0.00000 0.00000 2.09599 A57 2.09185 0.00000 0.00000 0.00000 0.00000 2.09185 A58 2.09286 0.00000 0.00000 0.00000 0.00000 2.09286 A59 2.09847 0.00000 0.00000 0.00000 0.00000 2.09847 A60 2.08788 0.00000 0.00000 0.00000 0.00000 2.08788 A61 2.09572 0.00000 0.00000 0.00000 0.00000 2.09572 A62 2.09958 0.00000 0.00000 0.00000 0.00000 2.09958 A63 2.10633 0.00000 0.00000 0.00000 0.00000 2.10633 A64 2.08526 0.00000 0.00000 0.00000 0.00000 2.08526 A65 2.09158 0.00000 0.00000 0.00000 0.00000 2.09157 A66 2.09924 0.00000 0.00000 0.00000 0.00000 2.09924 A67 2.13976 0.00000 0.00000 0.00000 0.00000 2.13976 A68 2.04377 0.00000 0.00000 0.00000 0.00000 2.04377 A69 2.09303 0.00000 0.00000 0.00000 0.00000 2.09304 A70 2.08884 0.00000 0.00000 0.00000 0.00000 2.08884 A71 2.10130 0.00000 0.00000 0.00000 0.00000 2.10130 A72 2.06891 0.00000 0.00000 0.00000 0.00000 2.06891 A73 2.07603 0.00000 0.00000 0.00000 0.00000 2.07603 A74 2.13824 0.00000 0.00000 0.00000 0.00000 2.13824 A75 2.06201 0.00000 0.00000 0.00000 0.00000 2.06201 A76 2.10255 0.00000 0.00000 0.00000 0.00000 2.10255 A77 2.11863 0.00000 0.00000 0.00000 0.00000 2.11863 A78 2.08163 0.00000 0.00000 0.00000 0.00000 2.08163 A79 2.11828 0.00000 0.00000 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0.00000 0.00000 0.01590 D89 3.13798 0.00000 0.00000 0.00000 0.00000 3.13798 D90 0.00040 0.00000 0.00000 0.00000 0.00000 0.00040 D91 0.00603 0.00000 0.00000 0.00000 0.00000 0.00603 D92 -3.13155 0.00000 0.00000 0.00000 0.00000 -3.13155 D93 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D94 0.00317 0.00000 0.00000 0.00000 0.00000 0.00317 D95 -0.00401 0.00000 0.00000 0.00000 0.00000 -0.00402 D96 3.14074 0.00000 0.00000 0.00000 0.00000 3.14074 D97 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 D98 -3.13507 0.00000 0.00000 0.00000 0.00000 -3.13507 D99 3.13840 0.00000 0.00000 0.00000 0.00000 3.13841 D100 0.00335 0.00000 0.00000 0.00000 0.00000 0.00335 D101 -3.10965 0.00000 0.00000 0.00000 0.00000 -3.10965 D102 0.02720 0.00000 0.00000 0.00000 0.00000 0.02720 D103 0.00176 0.00000 0.00000 0.00000 0.00000 0.00176 D104 3.13861 0.00000 0.00000 0.00000 0.00000 3.13861 D105 -0.02215 0.00000 0.00000 0.00000 0.00000 -0.02215 D106 3.10871 0.00000 0.00000 0.00000 0.00000 3.10872 D107 -3.13280 0.00000 0.00000 0.00000 0.00000 -3.13280 D108 -0.00194 0.00000 0.00000 0.00000 0.00000 -0.00193 D109 3.13917 0.00000 0.00000 0.00000 0.00000 3.13917 D110 -0.00043 0.00000 0.00000 0.00000 0.00000 -0.00043 D111 0.00235 0.00000 0.00000 0.00000 0.00000 0.00235 D112 -3.13725 0.00000 0.00000 0.00000 0.00000 -3.13725 D113 -3.14043 0.00000 0.00000 0.00000 0.00000 -3.14042 D114 0.00062 0.00000 0.00000 0.00000 0.00000 0.00062 D115 -0.00083 0.00000 0.00000 0.00000 0.00000 -0.00083 D116 3.14022 0.00000 0.00000 0.00000 0.00000 3.14022 D117 0.00069 0.00000 0.00000 0.00000 0.00000 0.00069 D118 3.14116 0.00000 0.00000 0.00000 0.00000 3.14116 D119 -3.14036 0.00000 0.00000 0.00000 0.00000 -3.14035 D120 0.00012 0.00000 0.00000 0.00000 0.00000 0.00012 D121 3.13176 0.00000 0.00000 0.00000 0.00000 3.13176 D122 0.00072 0.00000 0.00000 0.00000 0.00000 0.00071 D123 -0.00873 0.00000 0.00000 0.00000 0.00000 -0.00873 D124 -3.13978 0.00000 0.00000 0.00000 0.00000 -3.13978 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000026 0.000006 NO RMS Displacement 0.000007 0.000004 NO Predicted change in Energy=-7.652599D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992907 7.927686 6.677244 2 9 0 -2.007026 10.812341 2.835654 3 9 0 2.412026 9.469450 -0.000115 4 8 0 1.072977 8.393427 4.471205 5 7 0 1.117258 11.169684 5.084440 6 7 0 2.151761 10.906532 5.914755 7 7 0 2.699678 12.550824 4.462381 8 7 0 -0.511390 7.358184 6.486222 9 7 0 3.789811 4.281914 11.978592 10 6 0 3.071518 11.759298 5.503197 11 6 0 1.464091 12.145292 4.227288 12 6 0 -0.104887 10.396139 5.145309 13 6 0 -0.064490 9.169021 4.193427 14 6 0 -1.365207 8.319447 4.372159 15 6 0 -1.373779 7.104247 3.433529 16 6 0 -1.499391 7.859306 5.800356 17 6 0 -2.209265 7.235657 8.040536 18 6 0 -0.890949 7.007100 7.765325 19 6 0 2.997867 4.744265 11.268432 20 6 0 0.109687 6.428978 8.681391 21 6 0 -0.108397 6.398443 10.064216 22 6 0 0.832827 5.843606 10.916355 23 6 0 2.017524 5.316188 10.389618 24 6 0 2.251298 5.348951 9.010533 25 6 0 1.300612 5.902616 8.167336 26 6 0 0.062451 9.652385 2.751351 27 6 0 1.187974 9.325459 1.997129 28 6 0 1.313250 9.799685 0.701562 29 6 0 0.352933 10.600274 0.105802 30 6 0 -0.775606 10.932585 0.846860 31 6 0 -0.899273 10.457749 2.141292 32 1 0 4.042591 11.816620 5.974302 33 1 0 0.794633 12.524693 3.468794 34 1 0 0.904672 7.946523 5.320410 35 1 0 -2.219805 8.957043 4.135848 36 1 0 -2.757780 7.022039 8.945755 37 1 0 -1.011579 6.825551 10.485831 38 1 0 0.658236 5.825438 11.985909 39 1 0 3.170023 4.940471 8.605434 40 1 0 1.475435 5.924295 7.098183 41 1 0 1.961285 8.705438 2.430137 42 1 0 0.485435 10.953812 -0.909428 43 1 0 -1.558933 11.555860 0.432551 44 1 0 -0.946209 11.045173 4.900697 45 1 0 -0.210293 10.061437 6.177612 46 1 0 -0.494605 6.482329 3.614648 47 1 0 -2.270387 6.502892 3.599937 48 1 0 -1.365061 7.426661 2.389957 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.904183 0.000000 3 F 8.727970 5.419683 0.000000 4 O 4.649187 4.244124 4.789946 0.000000 5 N 5.471840 3.865990 5.515426 2.843523 0.000000 6 N 5.993541 5.175446 6.092506 3.092459 1.352357 7 N 7.660584 5.274620 5.430606 4.464323 2.190560 8 N 2.553184 5.243546 7.421346 2.764460 4.375503 9 N 9.348861 12.642907 13.126243 8.980344 10.105110 10 C 7.268899 5.814131 5.997064 4.048242 2.083779 11 C 6.607218 3.970145 5.092116 3.780074 1.344178 12 C 4.096431 3.020904 5.802499 2.419222 1.447659 13 C 4.035578 2.884007 4.879466 1.404470 2.488591 14 C 2.848912 2.997882 5.891245 2.441316 3.846274 15 C 3.717703 3.808991 5.631733 2.953874 5.045647 16 C 1.733262 4.215159 7.178942 2.944317 4.279952 17 C 1.718012 6.318573 9.539299 4.985345 5.939767 18 C 2.539612 6.326701 8.790613 4.078006 5.342953 19 C 8.191614 11.531792 12.233182 7.951344 9.113970 20 C 3.986078 7.607035 9.482288 4.744750 6.035524 21 C 4.704313 8.679826 10.820091 6.054533 7.004651 22 C 6.078626 9.902062 11.610768 6.935360 7.903116 23 C 6.760626 10.171876 11.196061 6.737149 7.951026 24 C 6.292519 9.279605 9.909395 5.591312 7.112045 25 C 4.975499 7.966975 8.981359 4.462885 6.105725 26 C 5.265210 2.373887 3.622780 2.358821 2.976259 27 C 6.429387 3.622425 2.346917 2.646311 3.596895 28 C 7.599747 4.074808 1.344884 4.030571 4.596187 29 C 7.843546 3.614757 2.351563 4.944227 5.069049 30 C 6.923815 2.342254 3.608203 4.795879 4.647175 31 C 5.599945 1.354619 4.065349 3.685064 3.638045 32 H 8.069459 6.888944 6.622810 4.774532 3.125372 33 H 6.765507 3.343996 4.897326 4.260242 2.133178 34 H 4.127042 4.781727 5.735801 0.974268 3.238772 35 H 2.848852 2.275502 6.230779 3.357461 4.114802 36 H 2.453899 7.229339 10.618159 6.047892 6.865030 37 H 4.432346 8.683928 11.343118 6.555862 7.251101 38 H 6.777331 10.756392 12.649876 7.952191 8.740820 39 H 7.114989 9.724764 9.754060 5.780342 7.444081 40 H 4.914962 7.361364 7.989441 3.627616 5.630059 41 H 6.571669 4.511206 2.587085 2.247755 3.718900 42 H 8.877719 4.500891 2.596523 5.987653 6.030941 43 H 7.363160 2.555096 4.506531 5.765298 5.380633 44 H 4.130837 2.333226 6.146430 3.360555 2.075371 45 H 3.541958 3.867917 6.737308 2.709403 2.045881 46 H 4.208333 4.652231 5.517056 2.615971 5.170077 47 H 3.467260 4.384614 6.609526 3.938441 5.954732 48 H 4.613214 3.474708 4.914450 3.348174 5.237593 6 7 8 9 10 6 N 0.000000 7 N 2.261260 0.000000 8 N 4.473223 6.431982 0.000000 9 N 9.129014 11.227497 7.624296 0.000000 10 C 1.320054 1.359439 5.759634 9.917558 0.000000 11 C 2.203398 1.321514 5.649931 11.283812 2.088243 12 C 2.438239 3.602033 3.345514 9.962238 3.475031 13 C 3.300558 4.376020 2.955632 9.967359 4.273123 14 C 4.630515 5.868217 2.474327 10.036618 5.726810 15 C 5.748329 6.878719 3.182316 10.375275 6.761190 16 C 4.757056 6.436823 1.302951 8.885043 6.015933 17 C 6.083816 8.071673 2.305143 7.760270 7.401898 18 C 5.280934 7.384776 1.379649 6.862053 6.588001 19 C 8.206783 10.361158 6.482051 1.159859 9.080421 20 C 5.645603 7.873061 2.463316 5.387461 6.876458 21 C 6.530636 8.781663 3.726331 4.831207 7.723569 22 C 7.238012 9.493454 4.871031 3.508701 8.325229 23 C 7.162009 9.377496 5.079533 2.595296 8.154857 24 C 6.362425 8.529577 4.247541 3.509269 7.353007 25 C 5.553175 7.738394 2.868479 4.832024 6.673415 26 C 3.993148 4.275925 4.420624 11.308278 4.589796 27 C 4.333182 4.331939 5.187482 11.482008 4.665171 28 C 5.394960 4.861554 6.538542 12.796506 5.476065 29 C 6.088802 5.318988 7.208880 13.881532 6.153529 30 C 5.852667 5.269563 6.681957 13.747360 6.096335 31 C 4.873319 4.766641 5.351278 12.526010 5.363173 32 H 2.099296 2.151366 6.393627 9.637800 1.080837 33 H 3.231558 2.148742 6.124001 12.220113 3.147829 34 H 3.266517 5.015760 1.926264 8.129254 4.389293 35 H 5.106428 6.101081 3.316518 10.930734 6.141692 36 H 6.955562 8.969500 3.347919 7.718636 8.262781 37 H 6.896076 9.101325 4.065803 5.634871 8.114197 38 H 8.056491 10.295715 5.827854 3.491315 9.113735 39 H 6.623480 8.677763 4.887657 3.492282 7.491994 40 H 5.165327 7.235821 2.525472 5.645542 6.256095 41 H 4.125974 4.411602 4.937716 10.681014 4.472402 42 H 7.024838 6.025749 8.283588 14.884024 6.961206 43 H 6.651725 5.946870 7.440750 14.657095 6.869783 44 H 3.262661 3.968828 4.036935 10.875117 4.124938 45 H 2.522416 4.196069 2.737422 9.113457 3.756042 46 H 5.645115 6.910045 3.002222 9.651611 6.643061 47 H 6.656262 7.875457 3.486579 10.576417 7.732280 48 H 6.074681 6.861056 4.184834 11.331552 6.938822 11 12 13 14 15 11 C 0.000000 12 C 2.522696 0.000000 13 C 3.346027 1.553554 0.000000 14 C 4.760568 2.549277 1.563836 0.000000 15 C 5.839152 3.921330 2.560268 1.535517 0.000000 16 C 5.443018 2.968038 2.521213 1.506480 2.487521 17 C 7.220729 4.774871 4.810219 3.917145 4.683996 18 C 6.668204 4.355223 4.256218 3.668890 4.359705 19 C 10.329830 8.891760 8.888880 8.909373 9.277204 20 C 7.372225 5.318673 5.261178 4.931396 5.495154 21 C 8.340787 6.338551 6.491855 6.137535 6.787147 22 C 9.211589 7.410118 7.553895 7.334006 7.902596 23 C 9.215057 7.603507 7.587614 7.528097 7.942624 24 C 8.348017 6.779798 6.569651 6.589193 6.879333 25 C 7.383882 5.594624 5.322110 5.229821 5.568233 26 C 3.218318 2.512410 1.526217 2.538099 3.003519 27 C 3.605732 3.567755 2.533153 3.629264 3.682337 28 C 4.237378 4.702527 3.806446 4.778966 4.684992 29 C 4.539647 5.064375 4.351023 5.133807 5.126158 30 C 4.232516 4.383412 3.849072 4.427623 4.658844 31 C 3.575566 3.107887 2.562995 3.125092 3.625053 32 H 3.131892 4.461678 5.200905 6.636366 7.615711 33 H 1.080477 2.854922 3.538887 4.813010 5.838192 34 H 4.374647 2.655276 1.924543 2.488092 3.075888 35 H 4.872821 2.750070 2.166479 1.092112 2.154499 36 H 8.144682 5.732868 5.869238 4.953817 5.683912 37 H 8.578925 6.487863 6.781089 6.303472 7.067094 38 H 10.039231 8.262413 8.510267 8.263388 8.882997 39 H 8.601617 7.243053 6.914369 7.064446 7.216416 40 H 6.851495 5.129184 4.619223 4.608385 4.789572 41 H 3.912743 3.807847 2.725411 3.871174 3.833179 42 H 5.363137 6.108953 5.433877 6.185459 6.094021 43 H 4.887344 5.066487 4.698356 5.102196 5.371872 44 H 2.733732 1.090368 2.190344 2.807933 4.226853 45 H 3.309045 1.090315 2.180517 2.761886 4.198650 46 H 6.023369 4.220511 2.781780 2.169510 1.092032 47 H 6.795335 4.715393 3.510905 2.171532 1.092348 48 H 5.800463 4.242382 2.824856 2.173981 1.092277 16 17 18 19 20 16 C 0.000000 17 C 2.431310 0.000000 18 C 2.226558 1.365993 0.000000 19 C 7.734899 6.613665 5.702198 0.000000 20 C 3.596573 2.537511 1.474677 4.227602 0.000000 21 C 4.716936 3.034774 2.503547 3.719585 1.400249 22 C 5.972917 4.411629 3.775462 2.453549 2.420879 23 C 6.316444 5.202720 4.266768 1.435438 2.792165 24 C 5.538482 4.939350 3.764799 2.453797 2.421010 25 C 4.155869 3.756636 2.486852 3.720114 1.399861 26 C 3.866641 6.243136 5.748604 10.258995 6.749664 27 C 4.882220 7.240944 6.555059 10.498577 7.364215 28 C 6.137892 8.534805 7.909095 11.834439 8.745736 29 C 6.585738 8.991413 8.551399 12.879938 9.539371 30 C 5.874183 8.214111 7.955369 12.694233 9.079983 31 C 4.527781 6.848288 6.598243 11.451476 7.747380 32 H 6.812060 8.021237 7.118923 8.895924 7.198802 33 H 5.697768 7.609082 7.193414 11.234930 8.049724 34 H 2.453054 4.195357 3.175591 7.072120 3.772418 35 H 2.120049 4.267302 4.329116 9.790064 5.699088 36 H 3.489712 1.079779 2.208777 6.611396 2.940064 37 H 4.822892 2.753562 2.729224 4.584743 2.161136 38 H 6.859522 5.077129 4.648615 2.675365 3.403675 39 H 6.179926 5.875689 4.633382 2.675761 3.403980 40 H 3.778653 4.023023 2.686507 4.593609 2.150935 41 H 4.904141 7.143551 6.283616 9.740680 6.905712 42 H 7.650928 10.059221 9.629242 13.898599 10.611273 43 H 6.517775 8.773171 8.654883 13.585970 9.854571 44 H 3.356359 5.095715 4.951281 9.788014 6.059523 45 H 2.579433 3.930828 3.509003 8.030010 4.423354 46 H 2.771819 4.805835 4.202451 8.590613 5.102930 47 H 2.697432 4.501067 4.416733 9.468531 5.611719 48 H 3.440356 5.716486 5.412523 10.249767 6.538532 21 22 23 24 25 21 C 0.000000 22 C 1.385601 0.000000 23 C 2.407634 1.399689 0.000000 24 C 2.789237 2.426706 1.399143 0.000000 25 C 2.414395 2.789160 2.407571 1.386120 0.000000 26 C 8.005955 9.042542 8.998224 7.904932 6.702739 27 C 8.679048 9.581337 9.337895 8.132103 7.056911 28 C 10.062247 10.964642 10.698419 9.472484 8.421703 29 C 10.818419 11.820501 11.681151 10.510680 9.378401 30 C 10.293845 11.396468 11.419707 10.343339 9.121438 31 C 8.937347 10.064404 10.147820 9.122082 7.867779 32 H 7.957055 8.390672 8.114896 7.366014 6.877739 33 H 9.046877 10.005226 10.067562 9.182810 8.135368 34 H 5.091812 5.978463 5.818416 4.709329 3.526941 35 H 6.793380 8.061472 8.385727 7.534696 6.162447 36 H 2.942628 4.261975 5.272400 5.281504 4.281307 37 H 1.084398 2.133402 3.385691 3.873399 3.401978 38 H 2.146850 1.083862 2.157578 3.408482 3.872996 39 H 3.873211 3.408591 2.157019 1.083981 2.147638 40 H 3.395687 3.872711 3.390752 2.142443 1.083569 41 H 8.239233 9.026594 8.651215 7.392680 6.419326 42 H 11.896422 12.887359 12.720005 11.529889 10.419536 43 H 11.021432 12.176228 12.282823 11.252793 9.998153 44 H 6.996853 8.149197 8.469548 7.717626 6.493460 45 H 5.341685 6.429144 6.724697 6.024317 4.851559 46 H 6.461665 7.448823 7.319214 6.159553 4.928066 47 H 6.817038 7.974621 8.117525 7.145051 5.828679 48 H 7.844150 8.946298 8.938152 7.824766 6.542678 26 27 28 29 30 26 C 0.000000 27 C 1.393748 0.000000 28 C 2.405792 1.385308 0.000000 29 C 2.825208 2.428902 1.384949 0.000000 30 C 2.443018 2.785968 2.380734 1.390395 0.000000 31 C 1.394882 2.378963 2.720502 2.394065 1.384310 32 H 5.559932 5.492962 6.270496 7.037924 7.091347 33 H 3.049749 3.543390 3.918190 3.899770 3.446012 34 H 3.196775 3.609144 4.993486 5.876984 5.634940 35 H 2.758446 4.040149 4.998684 5.055735 4.099502 36 H 7.296784 8.316136 9.604963 10.031204 9.209423 37 H 8.304620 9.118423 10.487241 11.129035 10.480132 38 H 10.013867 10.597475 11.981659 12.807388 12.337635 39 H 8.132000 8.174737 9.462069 10.593068 10.567350 40 H 5.898316 6.137696 7.480756 8.486353 8.320408 41 H 2.146034 1.081634 2.145996 3.402901 3.867496 42 H 3.908187 3.404874 2.147690 1.083161 2.162227 43 H 3.410123 3.868862 3.377271 2.162207 1.083386 44 H 2.752624 3.992851 4.928400 4.987656 4.058986 45 H 3.461355 4.469144 5.690064 6.121637 5.430966 46 H 3.332394 3.678428 4.770667 5.476111 5.248275 47 H 4.010179 4.743009 5.666734 5.989935 5.425493 48 H 2.668753 3.205891 3.956674 4.270911 3.875578 31 32 33 34 35 31 C 0.000000 32 H 6.400041 0.000000 33 H 2.983930 4.162712 0.000000 34 H 4.434780 5.025113 4.939659 0.000000 35 H 2.823859 7.125637 4.718042 3.490944 0.000000 36 H 7.845946 8.835303 8.537911 5.235585 5.212376 37 H 9.101473 8.414826 9.218537 5.622292 6.806273 38 H 10.990934 9.137151 10.836967 6.999186 8.928243 39 H 9.422561 7.413883 9.462978 4.995953 8.072192 40 H 7.124761 6.524791 7.563148 2.752391 5.623859 41 H 3.367020 5.154842 4.126330 3.169553 4.522640 42 H 3.386795 7.796379 4.661770 6.930399 6.063020 43 H 2.135602 7.883913 3.961905 6.556511 4.572200 44 H 2.821628 5.160997 2.696267 3.633669 2.562679 45 H 4.113835 4.605326 3.796735 2.539843 3.070281 46 H 4.258932 7.389775 6.180095 2.647917 3.061401 47 H 4.432662 8.586443 6.758227 3.889099 2.512492 48 H 3.076734 7.833389 5.640754 3.742927 2.474024 36 37 38 39 40 36 H 0.000000 37 H 2.336591 0.000000 38 H 4.726897 2.457385 0.000000 39 H 6.291867 4.957339 4.303469 0.000000 40 H 4.747491 4.298099 4.956556 2.472112 0.000000 41 H 8.219287 8.790114 10.065044 7.332824 5.455407 42 H 11.095130 12.212105 13.878753 11.571511 9.507785 43 H 9.719434 11.124022 13.085628 11.529198 9.238646 44 H 5.985807 7.000229 8.945396 8.242319 6.075911 45 H 4.836346 5.447363 7.241156 6.598875 4.561258 46 H 5.816696 6.899146 8.475762 6.380812 4.040727 47 H 5.393036 7.007442 8.908440 7.556071 5.157876 48 H 6.714304 8.125851 9.936797 8.085807 5.700257 41 42 43 44 45 41 H 0.000000 42 H 4.287891 0.000000 43 H 4.950474 2.518494 0.000000 44 H 4.475662 5.984605 4.538784 0.000000 45 H 4.538508 7.176803 6.087517 1.771954 0.000000 46 H 3.518050 6.435985 6.082702 4.762081 4.411308 47 H 4.911892 6.909386 6.005913 4.906907 4.853003 48 H 3.563912 5.172143 4.573763 4.424125 4.756245 46 47 48 46 H 0.000000 47 H 1.775962 0.000000 48 H 1.774635 1.771162 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2319119 0.0729734 0.0655470 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.4774180077 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4349617880 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-13308.chk" B after Tr= 0.000001 0.000001 -0.000001 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 6.66D-15 for 1826. Iteration 1 A*A^-1 deviation from orthogonality is 2.63D-15 for 3671 3510. Iteration 1 A^-1*A deviation from unit magnitude is 6.88D-15 for 1826. Iteration 1 A^-1*A deviation from orthogonality is 2.65D-15 for 3661 3473. Error on total polarization charges = 0.01037 SCF Done: E(RwB97XD) = -1794.99735037 A.U. after 2 cycles NFock= 2 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 0.000000146 0.000001818 0.000001248 2 9 0.000000309 0.000001923 0.000001319 3 9 -0.000001564 -0.000000595 -0.000000699 4 8 -0.000000608 -0.000000340 -0.000000180 5 7 0.000001629 -0.000000493 -0.000000019 6 7 0.000001636 -0.000001076 -0.000000465 7 7 0.000002135 -0.000001275 -0.000000655 8 7 -0.000000192 0.000000396 0.000000362 9 7 -0.000000033 -0.000003142 -0.000002045 10 6 0.000002081 -0.000001890 -0.000000369 11 6 0.000001764 -0.000000477 0.000000309 12 6 0.000000954 0.000000290 0.000000470 13 6 0.000000080 0.000000585 0.000000385 14 6 -0.000000727 0.000001065 0.000000559 15 6 -0.000001631 0.000001324 0.000000466 16 6 -0.000000306 0.000001339 0.000000613 17 6 0.000000254 0.000001089 0.000000767 18 6 -0.000000095 0.000000561 0.000000336 19 6 -0.000000174 -0.000002470 -0.000001586 20 6 -0.000000092 -0.000000327 -0.000000203 21 6 0.000000437 -0.000000310 -0.000000159 22 6 0.000000296 -0.000001145 -0.000000575 23 6 0.000000126 -0.000001816 -0.000001064 24 6 -0.000000539 -0.000001779 -0.000001233 25 6 -0.000000653 -0.000000964 -0.000000778 26 6 -0.000000434 0.000000512 0.000000305 27 6 -0.000000874 -0.000000056 -0.000000270 28 6 -0.000000986 0.000000022 -0.000000215 29 6 -0.000000914 0.000000828 0.000000370 30 6 -0.000000356 0.000001367 0.000000799 31 6 0.000000097 0.000001104 0.000000539 32 1 0.000002304 -0.000002404 -0.000001038 33 1 0.000001734 -0.000000051 0.000000412 34 1 -0.000000363 -0.000000265 -0.000000515 35 1 -0.000000263 0.000001815 0.000001036 36 1 0.000000401 0.000001452 0.000000957 37 1 0.000000955 0.000000107 0.000000269 38 1 0.000000893 -0.000001127 -0.000000494 39 1 -0.000001023 -0.000002180 -0.000001614 40 1 -0.000000982 -0.000000888 -0.000000790 41 1 -0.000001119 -0.000000613 -0.000000658 42 1 -0.000000999 0.000000797 0.000000291 43 1 -0.000000015 0.000001918 0.000001179 44 1 0.000001393 0.000000857 0.000000913 45 1 0.000001304 0.000000272 0.000000374 46 1 -0.000002026 0.000000788 0.000000026 47 1 -0.000002044 0.000001906 0.000000773 48 1 -0.000001917 0.000001549 0.000000546 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003142 RMS 0.000001081 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000000384 RMS 0.000000086 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= -1.32D-10 DEPred=-7.65D-12 R= 1.73D+01 Trust test= 1.73D+01 RLast= 2.80D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 ITU= 0 0 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 -1 0 0 ITU= -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 -1 ITU= 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 -1 -1 ITU= 0 -1 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 -1 0 0 -1 -1 -1 Eigenvalues --- 0.00000 0.00002 0.00163 0.00212 0.00422 Eigenvalues --- 0.00514 0.00791 0.00885 0.01109 0.01361 Eigenvalues --- 0.01435 0.01546 0.01652 0.01786 0.01860 Eigenvalues --- 0.01960 0.02021 0.02050 0.02080 0.02127 Eigenvalues --- 0.02179 0.02211 0.02216 0.02260 0.02309 Eigenvalues --- 0.02396 0.02450 0.02556 0.02662 0.02843 Eigenvalues --- 0.02975 0.03134 0.03452 0.03925 0.04198 Eigenvalues --- 0.04367 0.04534 0.04908 0.05317 0.05381 Eigenvalues --- 0.05493 0.05811 0.06073 0.06755 0.06994 Eigenvalues --- 0.07687 0.08088 0.08502 0.09205 0.10290 Eigenvalues --- 0.11690 0.12591 0.13730 0.13768 0.14247 Eigenvalues --- 0.14597 0.14630 0.14980 0.15378 0.15459 Eigenvalues --- 0.15663 0.15905 0.15991 0.16102 0.16217 Eigenvalues --- 0.17132 0.17508 0.19016 0.19493 0.20094 Eigenvalues --- 0.20448 0.21096 0.21212 0.21527 0.22129 Eigenvalues --- 0.22445 0.22639 0.22990 0.24058 0.24361 Eigenvalues --- 0.24634 0.25050 0.25803 0.26477 0.27246 Eigenvalues --- 0.27752 0.29303 0.29729 0.30141 0.31020 Eigenvalues --- 0.31239 0.32254 0.32653 0.33191 0.33585 Eigenvalues --- 0.33904 0.34469 0.34644 0.34664 0.35019 Eigenvalues --- 0.35338 0.35478 0.35568 0.35617 0.35637 Eigenvalues --- 0.35821 0.35892 0.36250 0.36513 0.37081 Eigenvalues --- 0.37655 0.38293 0.39041 0.40576 0.40824 Eigenvalues --- 0.41625 0.42875 0.43991 0.44755 0.44956 Eigenvalues --- 0.45031 0.45792 0.46764 0.47010 0.48127 Eigenvalues --- 0.48510 0.49161 0.49991 0.51680 0.52028 Eigenvalues --- 0.52271 0.53499 0.54316 0.57902 0.59318 Eigenvalues --- 0.61444 0.65433 1.25622 Eigenvalue 1 is 1.28D-09 Eigenvector: D75 D73 D76 D74 D68 1 -0.27697 -0.26663 -0.24426 -0.23392 0.21334 A84 D66 D30 D31 D107 1 -0.20575 0.18700 0.18503 0.18203 0.16244 Eigenvalue 2 is 2.06D-05 Eigenvector: D62 D59 D60 D57 D61 1 -0.29201 -0.28935 -0.27602 -0.27336 -0.27079 D58 D56 D54 D55 A84 1 -0.26813 -0.23658 -0.22059 -0.21536 0.17269 En-DIIS/RFO-DIIS IScMMF= 0 using points: 164 163 162 161 160 RFO step: Lambda=-5.90479731D-12. DidBck=T Rises=F RFO-DIIS coefs: -0.70217 -0.53079 0.06655 0.01427 2.15215 Iteration 1 RMS(Cart)= 0.00048277 RMS(Int)= 0.00000005 Iteration 2 RMS(Cart)= 0.00000009 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27539 0.00000 0.00000 0.00001 0.00001 3.27540 R2 3.24657 0.00000 0.00000 -0.00003 -0.00003 3.24654 R3 2.55986 0.00000 0.00000 0.00004 0.00004 2.55990 R4 2.54146 0.00000 0.00000 -0.00001 -0.00001 2.54146 R5 2.65406 0.00000 0.00000 0.00003 0.00003 2.65409 R6 1.84110 0.00000 0.00000 -0.00003 -0.00003 1.84107 R7 2.55558 0.00000 0.00000 -0.00002 -0.00002 2.55557 R8 2.54013 0.00000 0.00000 0.00000 0.00000 2.54013 R9 2.73568 0.00000 0.00000 -0.00002 -0.00001 2.73566 R10 2.49454 0.00000 0.00000 -0.00002 -0.00002 2.49452 R11 2.56897 0.00000 0.00000 0.00001 0.00001 2.56898 R12 2.49730 0.00000 0.00000 0.00000 0.00000 2.49730 R13 2.46222 0.00000 0.00000 -0.00002 -0.00002 2.46220 R14 2.60716 0.00000 0.00000 0.00006 0.00006 2.60722 R15 2.19182 0.00000 0.00000 0.00001 0.00001 2.19183 R16 2.04249 0.00000 0.00000 0.00002 0.00002 2.04250 R17 2.04181 0.00000 0.00000 0.00002 0.00002 2.04183 R18 2.93579 0.00000 0.00000 0.00002 0.00002 2.93581 R19 2.06050 0.00000 0.00000 0.00000 0.00000 2.06050 R20 2.06040 0.00000 0.00000 0.00000 0.00000 2.06040 R21 2.95522 0.00000 0.00000 -0.00004 -0.00004 2.95518 R22 2.88413 0.00000 0.00000 -0.00003 -0.00003 2.88410 R23 2.90171 0.00000 0.00000 -0.00002 -0.00002 2.90169 R24 2.84683 0.00000 0.00000 0.00002 0.00002 2.84685 R25 2.06379 0.00000 0.00000 0.00002 0.00002 2.06382 R26 2.06364 0.00000 0.00000 -0.00003 -0.00003 2.06361 R27 2.06424 0.00000 0.00000 0.00001 0.00001 2.06425 R28 2.06410 0.00000 0.00000 0.00001 0.00001 2.06411 R29 2.58135 0.00000 0.00000 0.00002 0.00002 2.58137 R30 2.04049 0.00000 0.00000 0.00000 0.00000 2.04048 R31 2.78674 0.00000 0.00000 0.00002 0.00002 2.78676 R32 2.71258 0.00000 0.00000 0.00000 0.00000 2.71259 R33 2.64609 0.00000 0.00000 0.00002 0.00002 2.64611 R34 2.64535 0.00000 0.00000 0.00001 0.00001 2.64537 R35 2.61841 0.00000 0.00000 -0.00006 -0.00006 2.61835 R36 2.04922 0.00000 0.00000 -0.00001 -0.00001 2.04920 R37 2.64503 0.00000 0.00000 0.00006 0.00006 2.64509 R38 2.04820 0.00000 0.00000 -0.00001 -0.00001 2.04820 R39 2.64400 0.00000 0.00000 0.00002 0.00002 2.64402 R40 2.61939 0.00000 0.00000 -0.00001 -0.00001 2.61938 R41 2.04843 0.00000 0.00000 0.00001 0.00001 2.04844 R42 2.04765 0.00000 0.00000 0.00000 0.00000 2.04765 R43 2.63380 0.00000 0.00000 0.00002 0.00002 2.63382 R44 2.63595 0.00000 0.00000 0.00004 0.00004 2.63598 R45 2.61785 0.00000 0.00000 -0.00001 -0.00001 2.61785 R46 2.04399 0.00000 0.00000 0.00001 0.00001 2.04400 R47 2.61717 0.00000 0.00000 -0.00004 -0.00004 2.61713 R48 2.62747 0.00000 0.00000 -0.00003 -0.00003 2.62743 R49 2.04688 0.00000 0.00000 -0.00002 -0.00002 2.04686 R50 2.61597 0.00000 0.00000 0.00004 0.00004 2.61601 R51 2.04730 0.00000 0.00000 0.00000 0.00000 2.04731 A1 1.56332 0.00000 0.00000 0.00003 0.00003 1.56335 A2 1.86063 0.00000 0.00000 0.00007 0.00007 1.86070 A3 1.91280 0.00000 0.00000 -0.00001 -0.00001 1.91278 A4 2.11298 0.00000 0.00000 -0.00002 -0.00002 2.11296 A5 2.25553 0.00000 0.00000 0.00004 0.00004 2.25557 A6 1.78838 0.00000 0.00000 0.00003 0.00003 1.78840 A7 1.78572 0.00000 0.00000 0.00000 0.00000 1.78572 A8 1.95767 0.00000 0.00000 0.00000 0.00000 1.95767 A9 2.00893 0.00000 0.00000 -0.00002 -0.00002 2.00892 A10 2.12277 0.00000 0.00000 0.00001 0.00001 2.12278 A11 2.15146 0.00000 0.00000 0.00001 0.00001 2.15147 A12 1.92894 0.00000 0.00000 0.00000 0.00000 1.92894 A13 2.14437 0.00000 0.00000 -0.00001 -0.00002 2.14435 A14 2.20985 0.00000 0.00000 0.00001 0.00002 2.20987 A15 1.95449 0.00000 0.00000 0.00001 0.00001 1.95450 A16 1.90065 0.00000 0.00000 0.00003 0.00003 1.90067 A17 1.86028 0.00000 0.00000 -0.00004 -0.00004 1.86024 A18 1.93133 0.00000 0.00000 0.00005 0.00006 1.93139 A19 1.91787 0.00000 0.00000 -0.00006 -0.00006 1.91782 A20 1.89709 0.00000 0.00000 0.00000 0.00000 1.89709 A21 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0.00000 0.00005 0.00005 0.00180 D104 3.13861 0.00000 0.00000 0.00009 0.00009 3.13869 D105 -0.02215 0.00000 0.00000 -0.00014 -0.00013 -0.02228 D106 3.10872 0.00000 0.00000 0.00003 0.00003 3.10875 D107 -3.13280 0.00000 0.00000 -0.00021 -0.00021 -3.13301 D108 -0.00193 0.00000 0.00000 -0.00004 -0.00004 -0.00198 D109 3.13917 0.00000 0.00000 0.00004 0.00004 3.13921 D110 -0.00043 0.00000 0.00000 -0.00002 -0.00002 -0.00045 D111 0.00235 0.00000 0.00000 0.00000 0.00000 0.00235 D112 -3.13725 0.00000 0.00000 -0.00006 -0.00006 -3.13731 D113 -3.14042 0.00000 0.00000 -0.00008 -0.00008 -3.14050 D114 0.00062 0.00000 0.00000 0.00001 0.00001 0.00063 D115 -0.00083 0.00000 0.00000 -0.00002 -0.00002 -0.00085 D116 3.14022 0.00000 0.00000 0.00007 0.00007 3.14029 D117 0.00069 0.00000 0.00000 0.00002 0.00002 0.00071 D118 3.14116 0.00000 0.00000 0.00011 0.00011 3.14127 D119 -3.14035 0.00000 0.00000 -0.00006 -0.00006 -3.14042 D120 0.00012 0.00000 0.00000 0.00003 0.00003 0.00014 D121 3.13176 0.00000 0.00000 0.00017 0.00017 3.13194 D122 0.00071 0.00000 0.00000 0.00001 0.00001 0.00072 D123 -0.00873 0.00000 0.00000 0.00008 0.00008 -0.00865 D124 -3.13978 0.00000 0.00000 -0.00008 -0.00008 -3.13986 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.002295 0.000006 NO RMS Displacement 0.000483 0.000004 NO Predicted change in Energy=-3.151829D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992842 7.928041 6.677515 2 9 0 -2.007279 10.812082 2.835057 3 9 0 2.412152 9.468837 0.000018 4 8 0 1.072948 8.393853 4.471402 5 7 0 1.117135 11.170019 5.084405 6 7 0 2.151374 10.906967 5.915067 7 7 0 2.699796 12.551019 4.462642 8 7 0 -0.511366 7.358458 6.486360 9 7 0 3.789862 4.280699 11.977839 10 6 0 3.071293 11.759626 5.503687 11 6 0 1.464274 12.145484 4.227210 12 6 0 -0.105084 10.396593 5.145130 13 6 0 -0.064591 9.169304 4.193455 14 6 0 -1.365233 8.319678 4.372309 15 6 0 -1.373756 7.104355 3.433855 16 6 0 -1.499358 7.859662 5.800561 17 6 0 -2.209172 7.236087 8.040809 18 6 0 -0.890899 7.007345 7.765495 19 6 0 2.997831 4.743590 11.268116 20 6 0 0.109754 6.429065 8.681460 21 6 0 -0.108412 6.398035 10.064270 22 6 0 0.832768 5.842944 10.916245 23 6 0 2.017599 5.315849 10.389395 24 6 0 2.251473 5.349154 9.010328 25 6 0 1.300774 5.903016 8.167283 26 6 0 0.062418 9.652379 2.751305 27 6 0 1.188000 9.325323 1.997205 28 6 0 1.313337 9.799257 0.701540 29 6 0 0.353043 10.599652 0.105531 30 6 0 -0.775570 10.932076 0.846395 31 6 0 -0.899319 10.457539 2.140953 32 1 0 4.042213 11.817006 5.975118 33 1 0 0.795038 12.524809 3.468467 34 1 0 0.904708 7.947035 5.320648 35 1 0 -2.219908 8.957173 4.135946 36 1 0 -2.757727 7.022477 8.946003 37 1 0 -1.011659 6.824871 10.486008 38 1 0 0.658081 5.824334 11.985771 39 1 0 3.170289 4.940966 8.605126 40 1 0 1.475686 5.925109 7.098155 41 1 0 1.961288 8.705391 2.430390 42 1 0 0.485567 10.952906 -0.909783 43 1 0 -1.558950 11.555134 0.431855 44 1 0 -0.946327 11.045658 4.900325 45 1 0 -0.210661 10.062008 6.177455 46 1 0 -0.494469 6.482602 3.614905 47 1 0 -2.270252 6.502889 3.600485 48 1 0 -1.365232 7.426649 2.390240 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.904438 0.000000 3 F 8.727942 5.419697 0.000000 4 O 4.649146 4.244203 4.789816 0.000000 5 N 5.471776 3.866477 5.515621 2.843383 0.000000 6 N 5.993187 5.175892 6.092949 3.092397 1.352349 7 N 7.660530 5.275366 5.431169 4.464163 2.190563 8 N 2.553172 5.243786 7.421138 2.764443 4.375556 9 N 9.348883 12.643428 13.125664 8.980326 10.105723 10 C 7.268606 5.814749 5.997712 4.048138 2.083786 11 C 6.607322 3.970860 5.092353 3.779882 1.344180 12 C 4.096474 3.021162 5.802533 2.419222 1.447651 13 C 4.035584 2.884094 4.879435 1.404484 2.488600 14 C 2.848941 2.997907 5.891191 2.441320 3.846254 15 C 3.717692 3.808826 5.631617 2.953924 5.045640 16 C 1.733268 4.215327 7.178833 2.944279 4.279881 17 C 1.717995 6.318889 9.539189 4.985318 5.939736 18 C 2.539595 6.327049 8.790434 4.078008 5.343061 19 C 8.191612 11.532312 12.232784 7.951409 9.114510 20 C 3.986079 7.607437 9.482018 4.744757 6.035749 21 C 4.704356 8.680497 10.819992 6.054673 7.005202 22 C 6.078630 9.902717 11.610579 6.935475 7.903730 23 C 6.760629 10.172327 11.195630 6.737144 7.951419 24 C 6.292497 9.279791 9.908748 5.591150 7.112107 25 C 4.975467 7.967106 8.980783 4.462702 6.105669 26 C 5.265271 2.373935 3.622777 2.358770 2.976410 27 C 6.429397 3.622465 2.346891 2.646229 3.597045 28 C 7.599796 4.074824 1.344881 4.030485 4.596410 29 C 7.843687 3.614769 2.351554 4.944152 5.069352 30 C 6.924051 2.342281 3.608184 4.795860 4.647545 31 C 5.600142 1.354642 4.065338 3.685055 3.638354 32 H 8.069040 6.889573 6.623656 4.774482 3.125387 33 H 6.765819 3.344790 4.897362 4.260037 2.133180 34 H 4.127026 4.781875 5.735623 0.974253 3.238605 35 H 2.848879 2.275569 6.230865 3.357492 4.114865 36 H 2.453847 7.229658 10.618049 6.047875 6.865028 37 H 4.432458 8.684824 11.343237 6.556125 7.251855 38 H 6.777344 10.757199 12.649800 7.952376 8.741621 39 H 7.114947 9.724757 9.753167 5.780046 7.443925 40 H 4.914918 7.361220 7.988649 3.627220 5.629639 41 H 6.571586 4.511256 2.587052 2.247651 3.718976 42 H 8.877850 4.500881 2.596523 5.987564 6.031277 43 H 7.363432 2.555094 4.506525 5.765286 5.381075 44 H 4.131122 2.333561 6.146442 3.360583 2.075386 45 H 3.541807 3.868084 6.737338 2.709430 2.045848 46 H 4.208413 4.652006 5.516652 2.615963 5.169969 47 H 3.467176 4.384539 6.609472 3.938429 5.954705 48 H 4.613159 3.474369 4.914501 3.348348 5.237698 6 7 8 9 10 6 N 0.000000 7 N 2.261241 0.000000 8 N 4.473084 6.431927 0.000000 9 N 9.129582 11.227850 7.624270 0.000000 10 C 1.320041 1.359444 5.759458 9.917930 0.000000 11 C 2.203382 1.321515 5.650003 11.284301 2.088250 12 C 2.438214 3.602040 3.345777 9.962964 3.475023 13 C 3.300595 4.376105 2.955704 9.967543 4.273201 14 C 4.630409 5.868293 2.474317 10.036555 5.726780 15 C 5.748288 6.878836 3.182149 10.374760 6.761228 16 C 4.756788 6.436750 1.302941 8.885021 6.015704 17 C 6.083462 8.071539 2.305175 7.760344 7.401533 18 C 5.280773 7.384731 1.379679 6.862067 6.587785 19 C 8.207244 10.361431 6.482067 1.159865 9.080683 20 C 5.645596 7.873059 2.463336 5.387466 6.876324 21 C 6.530926 8.781998 3.726423 4.831293 7.723736 22 C 7.238427 9.493843 4.871073 3.508845 8.325497 23 C 7.162270 9.377605 5.079527 2.595305 8.154917 24 C 6.362385 8.529320 4.247469 3.509182 7.352740 25 C 5.552975 7.738061 2.868390 4.831957 6.673033 26 C 3.993385 4.276279 4.420627 11.308303 4.590144 27 C 4.333513 4.332324 5.187380 11.481767 4.665623 28 C 5.395386 4.862135 6.538438 12.796194 5.476684 29 C 6.089264 5.319728 7.208850 13.881375 6.154226 30 C 5.853125 5.270331 6.682047 13.747474 6.097012 31 C 4.873669 4.767235 5.351389 12.526216 5.363689 32 H 2.099297 2.151382 6.393364 9.638063 1.080846 33 H 3.231549 2.148761 6.124178 12.220627 3.147850 34 H 3.266299 5.015494 1.926285 8.129226 4.389013 35 H 5.106376 6.101307 3.316542 10.930783 6.141763 36 H 6.955222 8.969385 3.347965 7.718827 8.262420 37 H 6.896506 9.101902 4.065980 5.634977 8.114544 38 H 8.057080 10.296327 5.827921 3.491551 9.114203 39 H 6.623275 8.677237 4.887537 3.492136 7.491518 40 H 5.164801 7.235127 2.525303 5.645424 6.255388 41 H 4.126263 4.411837 4.937523 10.680607 4.472763 42 H 7.025354 6.026585 8.283529 14.883800 6.961994 43 H 6.652236 5.947769 7.440871 14.657317 6.870549 44 H 3.262620 3.968865 4.037344 10.875999 4.124932 45 H 2.522304 4.196013 2.737704 9.114393 3.755941 46 H 5.645019 6.909969 3.002110 9.651037 6.642976 47 H 6.656123 7.875568 3.486252 10.575593 7.732241 48 H 6.074828 6.861375 4.184726 11.331110 6.939091 11 12 13 14 15 11 C 0.000000 12 C 2.522714 0.000000 13 C 3.346075 1.553565 0.000000 14 C 4.760667 2.549275 1.563816 0.000000 15 C 5.839248 3.921329 2.560258 1.535507 0.000000 16 C 5.443053 2.968098 2.521212 1.506488 2.487481 17 C 7.220798 4.775033 4.810269 3.917179 4.683941 18 C 6.668342 4.355550 4.256328 3.668913 4.359550 19 C 10.330257 8.892439 8.889106 8.909371 9.276833 20 C 7.372416 5.319122 5.261321 4.931408 5.494923 21 C 8.341330 6.339275 6.492175 6.137649 6.786928 22 C 9.212166 7.410873 7.554193 7.334065 7.902282 23 C 9.215346 7.604081 7.587773 7.528071 7.942265 24 C 8.347934 6.780099 6.569625 6.589066 6.878958 25 C 7.383720 5.594826 5.322046 5.229692 5.567914 26 C 3.218551 2.512432 1.526201 2.538096 3.003481 27 C 3.605906 3.567789 2.533148 3.629248 3.682289 28 C 4.237678 4.702576 3.806441 4.778957 4.684923 29 C 4.540117 5.064452 4.351026 5.133824 5.126078 30 C 4.233104 4.383540 3.849112 4.427685 4.658779 31 C 3.576059 3.107991 2.563022 3.125136 3.624987 32 H 3.131909 4.461673 5.201009 6.636322 7.615761 33 H 1.080488 2.854947 3.538924 4.813193 5.838338 34 H 4.374437 2.655337 1.924590 2.488140 3.075955 35 H 4.873074 2.750066 2.166494 1.092124 2.154493 36 H 8.144784 5.733045 5.869290 4.953831 5.683825 37 H 8.579728 6.488764 6.781559 6.303711 7.066972 38 H 10.040028 8.263312 8.510656 8.263494 8.882684 39 H 8.601263 7.243169 6.914198 7.064233 7.215999 40 H 6.850951 5.129065 4.618933 4.608147 4.789262 41 H 3.912778 3.807870 2.725399 3.871120 3.833116 42 H 5.363656 6.109036 5.433870 6.185454 6.093900 43 H 4.888058 5.066647 4.698396 5.102243 5.371754 44 H 2.733806 1.090370 2.190395 2.808069 4.226950 45 H 3.309039 1.090316 2.180485 2.761756 4.198553 46 H 6.023274 4.220490 2.781705 2.169503 1.092017 47 H 6.795465 4.715380 3.510886 2.171519 1.092352 48 H 5.800686 4.242400 2.824906 2.173959 1.092281 16 17 18 19 20 16 C 0.000000 17 C 2.431336 0.000000 18 C 2.226575 1.366003 0.000000 19 C 7.734907 6.613693 5.702207 0.000000 20 C 3.596586 2.537546 1.474688 4.227600 0.000000 21 C 4.717023 3.034786 2.503580 3.719567 1.400259 22 C 5.972955 4.411619 3.775458 2.453546 2.420858 23 C 6.316436 5.202765 4.266775 1.435440 2.792161 24 C 5.538411 4.939417 3.764799 2.453847 2.421017 25 C 4.155789 3.756700 2.486847 3.720139 1.399869 26 C 3.866645 6.243192 5.748663 10.259091 6.749721 27 C 4.882169 7.240914 6.555000 10.498455 7.364115 28 C 6.137857 8.534798 7.909039 11.834265 8.745623 29 C 6.585764 8.991504 8.551439 12.879894 9.539367 30 C 5.874296 8.214325 7.955549 12.694416 9.080151 31 C 4.527884 6.848486 6.598438 11.451729 7.747584 32 H 6.811759 8.020706 7.118559 8.896054 7.198502 33 H 5.697939 7.609347 7.193695 11.235399 8.050031 34 H 2.453056 4.195351 3.175611 7.072171 3.772431 35 H 2.120062 4.267341 4.329171 9.790144 5.699153 36 H 3.489725 1.079777 2.208817 6.611503 2.940165 37 H 4.823076 2.753568 2.729298 4.584695 2.161163 38 H 6.859587 5.077097 4.648611 2.675345 3.403650 39 H 6.179804 5.875767 4.633373 2.675858 3.403988 40 H 3.778510 4.023114 2.686504 4.593636 2.150952 41 H 4.904017 7.143416 6.283445 9.740415 6.905484 42 H 7.650934 10.059297 9.629255 13.898500 10.611235 43 H 6.517904 8.773434 8.655112 13.586241 9.854803 44 H 3.356611 5.096101 4.951792 9.788831 6.060134 45 H 2.579364 3.930898 3.509353 8.030867 4.423910 46 H 2.771856 4.805889 4.202370 8.590224 5.102737 47 H 2.697303 4.500864 4.416378 9.467861 5.611255 48 H 3.440316 5.716421 5.412409 10.249478 6.538364 21 22 23 24 25 21 C 0.000000 22 C 1.385571 0.000000 23 C 2.407644 1.399722 0.000000 24 C 2.789266 2.426741 1.399154 0.000000 25 C 2.414416 2.789162 2.407568 1.386116 0.000000 26 C 8.006210 9.042758 8.998258 7.904750 6.702542 27 C 8.679127 9.581358 9.337717 8.131715 7.056541 28 C 10.062326 10.964650 10.698199 9.472036 8.421293 29 C 10.818642 11.820657 11.681060 10.510336 9.378082 30 C 10.294263 11.396837 11.419835 10.343201 9.121297 31 C 8.937788 10.064807 10.148013 9.122028 7.867702 32 H 7.957016 8.390750 8.114798 7.365620 6.877235 33 H 9.047552 10.005905 10.067919 9.182780 8.135281 34 H 5.091931 5.978551 5.818407 4.709193 3.526786 35 H 6.793573 8.061619 8.385780 7.534629 6.162366 36 H 2.942672 4.262019 5.272541 5.281688 4.281474 37 H 1.084393 2.133353 3.385688 3.873423 3.402006 38 H 2.146813 1.083858 2.157606 3.408513 3.872995 39 H 3.873245 3.408641 2.157046 1.083987 2.147634 40 H 3.395713 3.872713 3.390742 2.142423 1.083568 41 H 8.239155 9.026455 8.650891 7.392165 6.418842 42 H 11.896617 12.887482 12.719864 11.529486 10.419169 43 H 11.021940 12.176693 12.283036 11.252720 9.998066 44 H 6.997774 8.150135 8.470269 7.718044 6.493785 45 H 5.342516 6.430036 6.725444 6.024804 4.851914 46 H 6.461463 7.448508 7.318846 6.159179 4.927774 47 H 6.816529 7.973995 8.116897 7.144473 5.828183 48 H 7.844003 8.946065 8.937868 7.824455 6.542421 26 27 28 29 30 26 C 0.000000 27 C 1.393760 0.000000 28 C 2.405807 1.385305 0.000000 29 C 2.825227 2.428888 1.384927 0.000000 30 C 2.443057 2.785970 2.380713 1.390378 0.000000 31 C 1.394901 2.378965 2.720494 2.394065 1.384334 32 H 5.560338 5.493525 6.271260 7.038748 7.092104 33 H 3.049903 3.543409 3.918310 3.900119 3.446574 34 H 3.196745 3.609045 4.993382 5.876917 5.634957 35 H 2.758542 4.040245 4.998806 5.055893 4.099695 36 H 7.296841 8.316108 9.604959 10.031302 9.209645 37 H 8.305064 9.118692 10.487535 11.129496 10.480793 38 H 10.014195 10.597603 11.981788 12.807685 12.338155 39 H 8.131635 8.174147 9.461392 10.592483 10.566982 40 H 5.897879 6.137093 7.480111 8.485780 8.319998 41 H 2.146039 1.081638 2.145998 3.402888 3.867501 42 H 3.908195 3.404852 2.147666 1.083150 2.162189 43 H 3.410155 3.868864 3.377257 2.162209 1.083387 44 H 2.752650 3.992870 4.928427 4.987718 4.059114 45 H 3.461340 4.469167 5.690102 6.121690 5.431054 46 H 3.332179 3.678141 4.770331 5.475772 5.247999 47 H 4.010205 4.743010 5.666748 5.989979 5.425568 48 H 2.668787 3.205999 3.956729 4.270867 3.875458 31 32 33 34 35 31 C 0.000000 32 H 6.400603 0.000000 33 H 2.984417 4.162743 0.000000 34 H 4.434817 5.024833 4.939495 0.000000 35 H 2.824013 7.125683 4.718417 3.491006 0.000000 36 H 7.846148 8.834753 8.538220 5.235593 5.212384 37 H 9.102134 8.414938 9.219509 5.622514 6.806604 38 H 10.991475 9.137418 10.837877 6.999325 8.928451 39 H 9.422304 7.413307 9.462650 4.995708 8.072032 40 H 7.124424 6.524012 7.562669 2.752041 5.623656 41 H 3.367027 5.155337 4.126221 3.169393 4.522689 42 H 3.386781 7.797324 4.662158 6.930311 6.063161 43 H 2.135614 7.884756 3.962644 6.556545 4.572370 44 H 2.821742 5.160978 2.696378 3.633795 2.562822 45 H 4.113884 4.605204 3.796767 2.539936 3.070096 46 H 4.258704 7.389720 6.180011 2.647984 3.061392 47 H 4.432713 8.586381 6.758473 3.889073 2.512521 48 H 3.076607 7.833712 5.640973 3.743090 2.473957 36 37 38 39 40 36 H 0.000000 37 H 2.336539 0.000000 38 H 4.726888 2.457314 0.000000 39 H 6.292078 4.957368 4.303520 0.000000 40 H 4.747688 4.298140 4.956554 2.472080 0.000000 41 H 8.219155 8.790208 10.064996 7.332117 5.454704 42 H 11.095213 12.212551 13.879024 11.570853 9.507163 43 H 9.719711 11.124789 13.086263 11.528889 9.238276 44 H 5.986207 7.001369 8.946502 8.242532 6.075905 45 H 4.836440 5.448328 7.242176 6.599202 4.561292 46 H 5.816735 6.899035 8.475440 6.380391 4.040462 47 H 5.392788 7.007007 8.907782 7.555496 5.157477 48 H 6.714196 8.125799 9.936570 8.085442 5.699991 41 42 43 44 45 41 H 0.000000 42 H 4.287871 0.000000 43 H 4.950480 2.518475 0.000000 44 H 4.475674 5.984670 4.538954 0.000000 45 H 4.538532 7.176864 6.087630 1.771958 0.000000 46 H 3.517756 6.435596 6.082394 4.762139 4.411276 47 H 4.911830 6.909393 6.005943 4.907047 4.852836 48 H 3.564060 5.172049 4.573531 4.424165 4.756169 46 47 48 46 H 0.000000 47 H 1.775958 0.000000 48 H 1.774615 1.771183 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2318961 0.0729711 0.0655474 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.4507650754 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4083099609 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-13308.chk" B after Tr= -0.000688 0.000055 -0.000077 Rot= 1.000000 -0.000002 -0.000009 0.000015 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 5.77D-15 for 3670. Iteration 1 A*A^-1 deviation from orthogonality is 2.87D-15 for 3670 3559. Iteration 1 A^-1*A deviation from unit magnitude is 5.55D-15 for 3670. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3666 3557. Error on total polarization charges = 0.01037 SCF Done: E(RwB97XD) = -1794.99735034 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 -0.000005340 0.000020561 -0.000006088 2 9 0.000023878 0.000000773 -0.000001102 3 9 0.000001929 0.000001746 -0.000005532 4 8 -0.000002208 0.000006777 -0.000008230 5 7 0.000007518 0.000006629 -0.000004958 6 7 -0.000001238 -0.000014542 0.000013542 7 7 0.000003072 -0.000003634 -0.000004586 8 7 -0.000002038 -0.000006224 0.000029350 9 7 -0.000016626 0.000012887 0.000001695 10 6 0.000005900 0.000008618 -0.000004083 11 6 -0.000006808 0.000004337 -0.000002773 12 6 0.000000513 -0.000012045 0.000001461 13 6 0.000014816 0.000001769 0.000006473 14 6 -0.000014000 0.000001861 0.000010190 15 6 -0.000009733 0.000006510 -0.000010182 16 6 -0.000007601 -0.000007606 -0.000003636 17 6 0.000010004 -0.000018355 -0.000011712 18 6 0.000008487 0.000016593 -0.000003492 19 6 0.000025513 -0.000024035 -0.000025816 20 6 -0.000002623 0.000003496 -0.000007901 21 6 -0.000011249 -0.000000252 -0.000020727 22 6 0.000038157 -0.000011368 -0.000002423 23 6 -0.000029732 0.000007071 0.000017810 24 6 0.000007065 -0.000002501 0.000017996 25 6 -0.000007282 0.000003811 0.000002616 26 6 -0.000009215 0.000014177 -0.000024239 27 6 -0.000006245 0.000002766 0.000010730 28 6 0.000011035 -0.000015124 0.000011014 29 6 -0.000007051 0.000007998 -0.000012289 30 6 -0.000013473 -0.000006277 0.000031463 31 6 -0.000009611 -0.000001409 -0.000003646 32 1 -0.000002981 -0.000004017 -0.000005383 33 1 0.000007840 -0.000002999 0.000004593 34 1 -0.000008629 -0.000004775 0.000008405 35 1 0.000007987 0.000000628 0.000001893 36 1 0.000004719 0.000001405 0.000005101 37 1 -0.000003458 0.000002937 -0.000002813 38 1 0.000002804 -0.000001787 0.000002304 39 1 -0.000004318 -0.000003491 0.000001852 40 1 -0.000004172 -0.000001348 -0.000000770 41 1 -0.000001751 0.000003215 -0.000002922 42 1 0.000002415 0.000004158 -0.000007112 43 1 0.000002451 0.000002847 0.000001160 44 1 0.000001114 -0.000001412 -0.000002718 45 1 -0.000001517 0.000002931 0.000001631 46 1 0.000005624 -0.000004848 0.000004378 47 1 0.000000138 0.000002846 -0.000002283 48 1 -0.000004081 -0.000001302 0.000001761 ------------------------------------------------------------------- Cartesian Forces: Max 0.000038157 RMS 0.000010221 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000034693 RMS 0.000006422 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= 3.21D-08 DEPred=-3.15D-10 R=-1.02D+02 Trust test=-1.02D+02 RLast= 1.51D-03 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 ITU= 0 0 0 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 -1 0 ITU= 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 ITU= -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 -1 ITU= -1 0 -1 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 -1 0 0 -1 -1 Eigenvalues --- 0.00000 0.00027 0.00202 0.00328 0.00429 Eigenvalues --- 0.00513 0.00849 0.01102 0.01297 0.01341 Eigenvalues --- 0.01497 0.01629 0.01747 0.01833 0.01946 Eigenvalues --- 0.01993 0.02044 0.02080 0.02126 0.02162 Eigenvalues --- 0.02181 0.02216 0.02234 0.02264 0.02381 Eigenvalues --- 0.02418 0.02449 0.02552 0.02657 0.02840 Eigenvalues --- 0.03077 0.03127 0.03419 0.03899 0.04365 Eigenvalues --- 0.04515 0.04887 0.04896 0.05338 0.05482 Eigenvalues --- 0.05495 0.05795 0.06283 0.06542 0.06901 Eigenvalues --- 0.07785 0.08203 0.08474 0.09658 0.10528 Eigenvalues --- 0.11602 0.12604 0.13694 0.13960 0.14206 Eigenvalues --- 0.14570 0.14619 0.15005 0.15341 0.15586 Eigenvalues --- 0.15716 0.15894 0.15972 0.16092 0.16356 Eigenvalues --- 0.17260 0.17479 0.19036 0.19505 0.20039 Eigenvalues --- 0.20986 0.21093 0.21237 0.21436 0.22096 Eigenvalues --- 0.22445 0.22579 0.22986 0.24089 0.24380 Eigenvalues --- 0.24593 0.25089 0.25641 0.26642 0.27360 Eigenvalues --- 0.28280 0.29277 0.29695 0.30210 0.30880 Eigenvalues --- 0.31262 0.32242 0.32704 0.33342 0.33813 Eigenvalues --- 0.34276 0.34513 0.34570 0.34660 0.35138 Eigenvalues --- 0.35338 0.35491 0.35570 0.35604 0.35644 Eigenvalues --- 0.35723 0.35857 0.36435 0.36548 0.37134 Eigenvalues --- 0.37689 0.38260 0.39084 0.40551 0.41034 Eigenvalues --- 0.42143 0.43407 0.43922 0.44687 0.44994 Eigenvalues --- 0.45323 0.46179 0.46597 0.47709 0.48166 Eigenvalues --- 0.48691 0.49158 0.49641 0.51242 0.51714 Eigenvalues --- 0.52166 0.53361 0.53895 0.56925 0.59199 Eigenvalues --- 0.61160 0.63930 1.25878 Eigenvalue 1 is 8.27D-09 Eigenvector: D62 D59 D61 D60 D58 1 -0.27364 -0.27162 -0.25316 -0.25313 -0.25114 D57 D56 D55 D54 D7 1 -0.25110 -0.20213 -0.18165 -0.18162 -0.17113 En-DIIS/RFO-DIIS IScMMF= 0 using points: 165 164 163 162 161 RFO step: Lambda=-2.03522906D-08. DidBck=T Rises=F RFO-DIIS coefs: 0.00580 0.64227 0.39207 -0.03329 -0.00686 Iteration 1 RMS(Cart)= 0.00042886 RMS(Int)= 0.00000005 Iteration 2 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27540 0.00000 -0.00001 0.00003 0.00002 3.27542 R2 3.24654 0.00001 0.00003 0.00003 0.00007 3.24660 R3 2.55990 -0.00002 -0.00004 -0.00001 -0.00005 2.55985 R4 2.54146 0.00000 0.00001 0.00001 0.00001 2.54147 R5 2.65409 -0.00001 -0.00003 0.00004 0.00002 2.65411 R6 1.84107 0.00001 0.00003 -0.00004 -0.00001 1.84106 R7 2.55557 0.00000 0.00001 0.00002 0.00004 2.55561 R8 2.54013 0.00000 0.00000 0.00000 0.00000 2.54013 R9 2.73566 0.00000 0.00001 0.00000 0.00002 2.73568 R10 2.49452 0.00001 0.00002 -0.00001 0.00001 2.49453 R11 2.56898 0.00000 -0.00001 0.00000 -0.00001 2.56897 R12 2.49730 0.00000 0.00000 -0.00002 -0.00002 2.49728 R13 2.46220 0.00001 0.00002 0.00000 0.00002 2.46222 R14 2.60722 -0.00002 -0.00006 -0.00002 -0.00007 2.60714 R15 2.19183 -0.00002 -0.00001 0.00000 -0.00002 2.19181 R16 2.04250 -0.00001 -0.00002 0.00000 -0.00001 2.04249 R17 2.04183 -0.00001 -0.00002 0.00000 -0.00003 2.04180 R18 2.93581 -0.00001 -0.00002 -0.00003 -0.00005 2.93576 R19 2.06050 0.00000 0.00000 -0.00002 -0.00002 2.06048 R20 2.06040 0.00000 0.00000 0.00000 0.00000 2.06040 R21 2.95518 0.00000 0.00004 -0.00002 0.00001 2.95520 R22 2.88410 0.00001 0.00003 -0.00002 0.00001 2.88411 R23 2.90169 0.00001 0.00002 0.00000 0.00002 2.90171 R24 2.84685 0.00000 -0.00001 0.00003 0.00002 2.84687 R25 2.06382 -0.00001 -0.00002 0.00001 -0.00002 2.06380 R26 2.06361 0.00001 0.00003 0.00002 0.00005 2.06366 R27 2.06425 0.00000 -0.00001 0.00000 -0.00001 2.06424 R28 2.06411 0.00000 -0.00001 -0.00001 -0.00002 2.06409 R29 2.58137 -0.00001 -0.00002 0.00000 -0.00002 2.58135 R30 2.04048 0.00000 0.00000 -0.00001 0.00000 2.04048 R31 2.78676 -0.00001 -0.00002 0.00001 -0.00001 2.78674 R32 2.71259 0.00000 0.00000 0.00003 0.00003 2.71262 R33 2.64611 -0.00001 -0.00002 0.00001 -0.00001 2.64610 R34 2.64537 -0.00001 -0.00001 0.00001 -0.00001 2.64536 R35 2.61835 0.00002 0.00006 0.00001 0.00007 2.61842 R36 2.04920 0.00000 0.00001 -0.00001 0.00000 2.04920 R37 2.64509 -0.00002 -0.00006 0.00004 -0.00003 2.64507 R38 2.04820 0.00000 0.00001 0.00001 0.00001 2.04821 R39 2.64402 -0.00002 -0.00002 0.00002 0.00000 2.64401 R40 2.61938 0.00001 0.00001 0.00000 0.00001 2.61939 R41 2.04844 0.00000 -0.00001 0.00001 0.00000 2.04844 R42 2.04765 0.00000 0.00000 -0.00002 -0.00001 2.04763 R43 2.63382 -0.00001 -0.00002 0.00000 -0.00002 2.63380 R44 2.63598 -0.00002 -0.00004 -0.00001 -0.00005 2.63593 R45 2.61785 0.00000 0.00001 0.00001 0.00001 2.61786 R46 2.04400 0.00000 -0.00001 0.00001 0.00000 2.04400 R47 2.61713 0.00002 0.00004 0.00001 0.00006 2.61719 R48 2.62743 0.00001 0.00003 0.00001 0.00004 2.62747 R49 2.04686 0.00001 0.00002 -0.00001 0.00001 2.04687 R50 2.61601 -0.00002 -0.00004 -0.00002 -0.00006 2.61595 R51 2.04731 0.00000 0.00000 0.00000 0.00000 2.04731 A1 1.56335 -0.00001 -0.00003 -0.00001 -0.00004 1.56331 A2 1.86070 -0.00001 -0.00007 0.00000 -0.00007 1.86064 A3 1.91278 0.00001 0.00001 0.00002 0.00003 1.91281 A4 2.11296 0.00000 0.00002 -0.00001 0.00000 2.11297 A5 2.25557 -0.00001 -0.00004 -0.00001 -0.00005 2.25552 A6 1.78840 -0.00001 -0.00003 -0.00003 -0.00006 1.78835 A7 1.78572 0.00000 0.00000 0.00001 0.00000 1.78572 A8 1.95767 0.00000 0.00000 0.00002 0.00002 1.95768 A9 2.00892 0.00001 0.00002 0.00002 0.00003 2.00895 A10 2.12278 0.00000 -0.00001 -0.00001 -0.00002 2.12275 A11 2.15147 0.00000 -0.00001 -0.00001 -0.00001 2.15146 A12 1.92894 0.00000 0.00000 -0.00001 -0.00001 1.92892 A13 2.14435 0.00000 0.00002 0.00005 0.00007 2.14442 A14 2.20987 0.00000 -0.00002 -0.00004 -0.00006 2.20981 A15 1.95450 -0.00001 -0.00001 -0.00004 -0.00004 1.95446 A16 1.90067 0.00000 -0.00003 0.00001 -0.00002 1.90066 A17 1.86024 0.00000 0.00004 0.00002 0.00006 1.86030 A18 1.93139 0.00000 -0.00006 0.00001 -0.00004 1.93135 A19 1.91782 0.00001 0.00006 -0.00002 0.00004 1.91786 A20 1.89709 0.00000 0.00000 0.00001 0.00000 1.89710 A21 1.91352 0.00000 0.00002 -0.00003 -0.00001 1.91351 A22 1.92946 0.00000 -0.00001 -0.00001 -0.00002 1.92944 A23 1.86958 0.00001 0.00006 -0.00003 0.00002 1.86960 A24 1.91501 0.00000 -0.00001 0.00006 0.00005 1.91507 A25 1.90812 -0.00001 -0.00003 0.00004 0.00001 1.90813 A26 1.92757 0.00000 -0.00003 -0.00002 -0.00005 1.92752 A27 1.94414 0.00000 -0.00002 -0.00002 -0.00004 1.94410 A28 1.92664 0.00000 -0.00001 0.00000 -0.00001 1.92663 A29 1.88493 0.00000 -0.00003 0.00006 0.00003 1.88496 A30 1.91479 0.00001 0.00004 -0.00008 -0.00004 1.91475 A31 1.90222 0.00000 0.00001 0.00002 0.00003 1.90225 A32 1.88994 0.00000 0.00000 0.00002 0.00003 1.88997 A33 1.92287 0.00000 -0.00002 0.00000 -0.00002 1.92285 A34 1.92530 0.00000 0.00001 0.00001 0.00002 1.92533 A35 1.92875 0.00000 0.00002 0.00002 0.00004 1.92879 A36 1.89868 0.00000 -0.00001 -0.00001 -0.00002 1.89866 A37 1.89666 0.00000 0.00002 -0.00003 -0.00001 1.89664 A38 1.89085 0.00000 -0.00002 0.00000 -0.00002 1.89083 A39 1.98476 0.00000 0.00001 0.00000 0.00001 1.98477 A40 2.14641 -0.00001 -0.00002 0.00002 0.00000 2.14640 A41 2.15192 0.00001 0.00001 -0.00002 0.00000 2.15192 A42 1.92594 0.00001 0.00001 0.00001 0.00002 1.92596 A43 2.10968 0.00000 0.00005 0.00003 0.00008 2.10976 A44 2.24735 -0.00001 -0.00006 -0.00004 -0.00010 2.24725 A45 1.99294 0.00000 0.00000 0.00000 0.00000 1.99294 A46 2.08173 0.00001 0.00002 0.00003 0.00005 2.08178 A47 2.20846 0.00000 -0.00002 -0.00002 -0.00005 2.20842 A48 2.11338 0.00000 -0.00002 0.00001 -0.00001 2.11337 A49 2.09040 0.00001 0.00003 0.00000 0.00003 2.09043 A50 2.07940 -0.00001 -0.00001 -0.00001 -0.00002 2.07938 A51 2.10630 0.00000 0.00001 0.00001 0.00001 2.10631 A52 2.10032 -0.00001 -0.00004 0.00000 -0.00004 2.10029 A53 2.07642 0.00000 0.00003 -0.00001 0.00002 2.07644 A54 2.08795 0.00000 -0.00001 0.00000 -0.00001 2.08794 A55 2.09920 0.00000 0.00001 0.00002 0.00003 2.09923 A56 2.09599 0.00000 0.00000 -0.00002 -0.00002 2.09597 A57 2.09180 0.00001 0.00005 -0.00003 0.00001 2.09181 A58 2.09291 -0.00001 -0.00005 0.00005 0.00000 2.09291 A59 2.09847 0.00000 0.00001 -0.00002 -0.00001 2.09845 A60 2.08787 0.00000 0.00001 0.00001 0.00002 2.08789 A61 2.09574 0.00000 -0.00002 -0.00002 -0.00004 2.09570 A62 2.09957 0.00000 0.00001 0.00001 0.00001 2.09959 A63 2.10634 0.00000 -0.00001 0.00001 0.00000 2.10634 A64 2.08528 0.00000 -0.00002 -0.00001 -0.00003 2.08525 A65 2.09155 0.00000 0.00003 0.00000 0.00003 2.09158 A66 2.09924 0.00001 0.00000 0.00002 0.00002 2.09926 A67 2.13979 -0.00002 -0.00003 -0.00003 -0.00006 2.13973 A68 2.04374 0.00001 0.00003 0.00001 0.00004 2.04378 A69 2.09305 0.00000 -0.00001 0.00000 -0.00002 2.09303 A70 2.08882 0.00000 0.00001 -0.00001 0.00001 2.08883 A71 2.10131 0.00000 0.00000 0.00001 0.00001 2.10131 A72 2.06888 0.00001 0.00003 -0.00001 0.00002 2.06890 A73 2.07605 0.00000 -0.00002 0.00001 -0.00001 2.07604 A74 2.13826 -0.00001 -0.00001 0.00000 -0.00002 2.13824 A75 2.06202 -0.00001 -0.00002 -0.00001 -0.00002 2.06200 A76 2.10256 0.00000 -0.00001 0.00000 -0.00001 2.10255 A77 2.11861 0.00000 0.00002 0.00001 0.00003 2.11864 A78 2.08162 0.00000 0.00001 0.00001 0.00002 2.08164 A79 2.11831 0.00000 -0.00003 0.00001 -0.00001 2.11830 A80 2.08325 0.00000 0.00002 -0.00002 -0.00001 2.08325 A81 2.08379 -0.00001 -0.00002 0.00000 -0.00002 2.08377 A82 2.05167 0.00001 0.00002 0.00000 0.00002 2.05170 A83 2.14768 0.00001 0.00000 0.00000 0.00000 2.14768 A84 3.14188 -0.00003 -0.00038 -0.00009 -0.00047 3.14141 A85 3.14210 -0.00001 -0.00021 -0.00013 -0.00033 3.14177 D1 0.00037 -0.00001 -0.00012 0.00003 -0.00009 0.00029 D2 3.12756 0.00000 0.00006 -0.00005 0.00001 3.12757 D3 0.00790 0.00001 0.00016 -0.00003 0.00013 0.00804 D4 -3.11304 0.00000 -0.00005 0.00003 -0.00003 -3.11307 D5 1.26439 0.00000 -0.00005 0.00015 0.00010 1.26449 D6 -0.84905 0.00000 -0.00005 0.00011 0.00006 -0.84899 D7 -2.95009 0.00000 -0.00004 0.00016 0.00012 -2.94997 D8 0.00509 0.00000 -0.00001 -0.00008 -0.00009 0.00500 D9 3.08678 0.00000 -0.00011 -0.00014 -0.00025 3.08653 D10 -0.00611 0.00000 0.00002 0.00004 0.00007 -0.00604 D11 -3.14013 0.00000 -0.00003 0.00001 -0.00002 -3.14015 D12 -3.08144 0.00000 0.00013 0.00011 0.00024 -3.08120 D13 0.06773 0.00000 0.00008 0.00007 0.00015 0.06788 D14 -1.58276 0.00000 0.00009 -0.00001 0.00009 -1.58268 D15 2.55870 0.00000 0.00019 -0.00001 0.00018 2.55888 D16 0.51500 0.00000 0.00019 -0.00004 0.00015 0.51515 D17 1.48595 -0.00001 -0.00003 -0.00008 -0.00010 1.48584 D18 -0.65577 0.00000 0.00007 -0.00008 -0.00001 -0.65579 D19 -2.69948 0.00000 0.00007 -0.00011 -0.00004 -2.69952 D20 -0.00261 0.00000 -0.00001 0.00009 0.00008 -0.00253 D21 3.13195 0.00000 0.00004 0.00000 0.00004 3.13199 D22 -0.00088 0.00000 0.00002 -0.00006 -0.00004 -0.00092 D23 -3.13531 0.00000 -0.00003 0.00003 0.00000 -3.13531 D24 0.00415 0.00000 -0.00002 0.00001 -0.00002 0.00413 D25 3.13781 0.00000 0.00003 0.00005 0.00008 3.13789 D26 -0.00856 0.00000 0.00004 -0.00002 0.00001 -0.00855 D27 -3.13570 0.00000 -0.00014 0.00006 -0.00008 -3.13578 D28 0.01506 0.00000 0.00010 0.00000 0.00009 0.01515 D29 -3.13635 0.00000 0.00005 -0.00004 0.00001 -3.13634 D30 0.95237 0.00001 0.00026 -0.00008 0.00018 0.95255 D31 3.07452 0.00000 0.00026 -0.00008 0.00018 3.07469 D32 -1.09230 0.00000 0.00020 -0.00005 0.00015 -1.09215 D33 3.07656 0.00000 0.00018 -0.00008 0.00010 3.07666 D34 -1.08449 0.00000 0.00018 -0.00008 0.00010 -1.08439 D35 1.03188 0.00000 0.00012 -0.00005 0.00007 1.03196 D36 -1.11147 0.00000 0.00018 -0.00008 0.00010 -1.11137 D37 1.01067 0.00000 0.00018 -0.00008 0.00010 1.01077 D38 3.12704 0.00000 0.00012 -0.00004 0.00008 3.12711 D39 -1.04236 0.00000 0.00006 0.00012 0.00018 -1.04218 D40 1.08939 0.00000 0.00010 0.00000 0.00010 1.08949 D41 -3.13065 0.00000 0.00008 0.00006 0.00014 -3.13050 D42 3.12827 0.00000 0.00004 0.00013 0.00017 3.12844 D43 -1.02316 0.00000 0.00008 0.00001 0.00009 -1.02307 D44 1.03998 0.00000 0.00006 0.00008 0.00014 1.04012 D45 1.02365 0.00000 0.00010 0.00006 0.00016 1.02381 D46 -3.12779 0.00001 0.00014 -0.00006 0.00008 -3.12771 D47 -1.06464 0.00001 0.00012 0.00000 0.00013 -1.06452 D48 -0.02875 0.00000 -0.00005 0.00005 0.00000 -0.02876 D49 -3.13853 0.00000 0.00002 0.00002 0.00004 -3.13848 D50 2.04345 0.00000 -0.00001 0.00001 0.00000 2.04345 D51 -1.06633 0.00000 0.00007 -0.00002 0.00005 -1.06628 D52 -2.13100 0.00000 -0.00005 0.00009 0.00004 -2.13096 D53 1.04242 0.00000 0.00002 0.00006 0.00009 1.04250 D54 1.00686 0.00000 0.00017 0.00019 0.00037 1.00723 D55 3.10335 0.00000 0.00016 0.00019 0.00035 3.10370 D56 -1.08932 0.00000 0.00015 0.00021 0.00037 -1.08895 D57 -1.13172 0.00000 0.00017 0.00026 0.00042 -1.13129 D58 0.96477 0.00000 0.00015 0.00025 0.00041 0.96518 D59 3.05529 0.00000 0.00014 0.00028 0.00042 3.05571 D60 3.08487 0.00000 0.00013 0.00026 0.00040 3.08527 D61 -1.10183 0.00000 0.00012 0.00026 0.00038 -1.10145 D62 0.98869 0.00000 0.00011 0.00029 0.00040 0.98909 D63 2.36966 0.00000 0.00002 0.00005 0.00007 2.36973 D64 -0.78771 0.00000 0.00021 -0.00004 0.00017 -0.78754 D65 -1.76459 0.00000 0.00002 -0.00003 -0.00001 -1.76459 D66 1.36123 0.00000 0.00022 -0.00012 0.00010 1.36132 D67 0.30959 0.00000 0.00006 -0.00004 0.00002 0.30962 D68 -2.84778 0.00001 0.00026 -0.00013 0.00013 -2.84765 D69 -0.01447 -0.00001 -0.00018 0.00003 -0.00016 -0.01463 D70 3.13777 -0.00001 -0.00013 0.00007 -0.00007 3.13771 D71 3.10439 0.00000 0.00006 -0.00004 0.00002 3.10441 D72 -0.02655 0.00000 0.00011 0.00001 0.00011 -0.02644 D73 2.83238 0.00000 -0.00040 0.00005 -0.00034 2.83204 D74 -0.30702 0.00000 -0.00037 0.00002 -0.00035 -0.30737 D75 -0.32035 0.00000 -0.00045 0.00001 -0.00044 -0.32079 D76 2.82343 0.00000 -0.00042 -0.00003 -0.00044 2.82298 D77 3.13248 0.00000 0.00011 -0.00008 0.00003 3.13250 D78 -0.02756 0.00000 0.00001 -0.00011 -0.00010 -0.02766 D79 -0.01129 0.00000 0.00008 -0.00005 0.00003 -0.01125 D80 3.11186 0.00000 -0.00002 -0.00008 -0.00009 3.11177 D81 -3.13618 0.00000 -0.00005 0.00009 0.00004 -3.13614 D82 -0.00107 0.00000 -0.00007 0.00011 0.00004 -0.00104 D83 0.00755 0.00000 -0.00002 0.00005 0.00004 0.00759 D84 -3.14053 0.00000 -0.00004 0.00007 0.00003 -3.14050 D85 0.00738 0.00000 -0.00010 0.00002 -0.00008 0.00730 D86 3.13928 0.00000 -0.00007 -0.00003 -0.00010 3.13918 D87 -3.11602 0.00000 -0.00001 0.00005 0.00004 -3.11598 D88 0.01588 0.00000 0.00002 0.00000 0.00002 0.01591 D89 3.13805 0.00000 -0.00007 -0.00003 -0.00011 3.13794 D90 0.00034 0.00000 0.00006 0.00000 0.00006 0.00040 D91 0.00613 0.00000 -0.00010 0.00001 -0.00009 0.00604 D92 -3.13158 0.00000 0.00003 0.00005 0.00008 -3.13150 D93 3.14146 0.00000 0.00013 0.00004 0.00018 -3.14154 D94 0.00301 0.00000 0.00016 -0.00004 0.00012 0.00313 D95 -0.00402 0.00000 0.00000 0.00001 0.00001 -0.00401 D96 3.14071 0.00000 0.00003 -0.00008 -0.00005 3.14066 D97 0.00001 0.00000 -0.00002 -0.00004 -0.00006 -0.00005 D98 -3.13507 0.00000 0.00000 -0.00005 -0.00005 -3.13513 D99 3.13846 0.00000 -0.00005 0.00005 0.00000 3.13846 D100 0.00338 0.00000 -0.00003 0.00003 0.00001 0.00338 D101 -3.10968 0.00000 0.00003 0.00001 0.00004 -3.10964 D102 0.02721 0.00000 -0.00001 -0.00005 -0.00006 0.02715 D103 0.00180 0.00000 -0.00004 0.00004 -0.00001 0.00180 D104 3.13869 0.00000 -0.00009 -0.00002 -0.00010 3.13859 D105 -0.02228 0.00000 0.00013 -0.00005 0.00009 -0.02219 D106 3.10875 0.00000 -0.00003 -0.00003 -0.00007 3.10868 D107 -3.13301 0.00001 0.00021 -0.00007 0.00013 -3.13287 D108 -0.00198 0.00000 0.00004 -0.00006 -0.00002 -0.00200 D109 3.13921 0.00000 -0.00004 -0.00001 -0.00005 3.13916 D110 -0.00045 0.00000 0.00002 0.00000 0.00002 -0.00043 D111 0.00235 0.00000 0.00000 0.00005 0.00005 0.00241 D112 -3.13731 0.00000 0.00006 0.00006 0.00012 -3.13718 D113 -3.14050 0.00000 0.00008 -0.00002 0.00006 -3.14044 D114 0.00063 0.00000 -0.00001 -0.00003 -0.00003 0.00060 D115 -0.00085 0.00000 0.00002 -0.00003 -0.00001 -0.00086 D116 3.14029 0.00000 -0.00007 -0.00004 -0.00011 3.14018 D117 0.00071 0.00000 -0.00002 0.00001 -0.00001 0.00070 D118 3.14127 0.00000 -0.00011 0.00001 -0.00010 3.14117 D119 -3.14042 0.00000 0.00006 0.00002 0.00008 -3.14034 D120 0.00014 0.00000 -0.00003 0.00002 0.00000 0.00014 D121 3.13194 -0.00001 -0.00017 0.00005 -0.00012 3.13181 D122 0.00072 0.00000 -0.00001 0.00004 0.00003 0.00075 D123 -0.00865 0.00000 -0.00008 0.00005 -0.00004 -0.00869 D124 -3.13986 0.00000 0.00008 0.00003 0.00011 -3.13975 Item Value Threshold Converged? Maximum Force 0.000035 0.000002 NO RMS Force 0.000006 0.000001 NO Maximum Displacement 0.001975 0.000006 NO RMS Displacement 0.000429 0.000004 NO Predicted change in Energy=-3.205097D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992959 7.927630 6.677259 2 9 0 -2.007118 10.812312 2.835581 3 9 0 2.411967 9.469343 -0.000106 4 8 0 1.072959 8.393652 4.471283 5 7 0 1.117222 11.169808 5.084417 6 7 0 2.151683 10.906630 5.914796 7 7 0 2.699782 12.550699 4.462226 8 7 0 -0.511384 7.358326 6.486262 9 7 0 3.789690 4.281744 11.978700 10 6 0 3.071543 11.759208 5.503097 11 6 0 1.464154 12.145304 4.227175 12 6 0 -0.104968 10.396330 5.145285 13 6 0 -0.064559 9.169193 4.193458 14 6 0 -1.365215 8.319547 4.372178 15 6 0 -1.373589 7.104246 3.433674 16 6 0 -1.499404 7.859415 5.800395 17 6 0 -2.209256 7.235626 8.040551 18 6 0 -0.890922 7.007165 7.765341 19 6 0 2.997798 4.744020 11.268434 20 6 0 0.109713 6.429017 8.681399 21 6 0 -0.108413 6.398347 10.064219 22 6 0 0.832770 5.843398 10.916341 23 6 0 2.017499 5.316013 10.389589 24 6 0 2.251314 5.348939 9.010505 25 6 0 1.300671 5.902724 8.167336 26 6 0 0.062400 9.652449 2.751358 27 6 0 1.187917 9.325466 1.997150 28 6 0 1.313192 9.799626 0.701555 29 6 0 0.352875 10.600208 0.105765 30 6 0 -0.775666 10.932536 0.846816 31 6 0 -0.899338 10.457750 2.141255 32 1 0 4.042623 11.816475 5.974200 33 1 0 0.794782 12.524729 3.468621 34 1 0 0.904623 7.946688 5.320427 35 1 0 -2.219888 8.957018 4.135786 36 1 0 -2.757739 7.021895 8.945758 37 1 0 -1.011579 6.825458 10.485850 38 1 0 0.658169 5.825141 11.985895 39 1 0 3.170088 4.940555 8.605404 40 1 0 1.475551 5.924571 7.098205 41 1 0 1.961244 8.705499 2.430213 42 1 0 0.485387 10.953723 -0.909468 43 1 0 -1.559008 11.555792 0.432500 44 1 0 -0.946250 11.045382 4.900622 45 1 0 -0.210431 10.061646 6.177591 46 1 0 -0.494465 6.482319 3.615075 47 1 0 -2.270245 6.502920 3.599918 48 1 0 -1.364586 7.426525 2.390068 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.904259 0.000000 3 F 8.727962 5.419687 0.000000 4 O 4.649215 4.244092 4.789925 0.000000 5 N 5.471970 3.866079 5.515463 2.843403 0.000000 6 N 5.993591 5.175528 6.092586 3.092319 1.352369 7 N 7.660707 5.274739 5.430470 4.464042 2.190542 8 N 2.553194 5.243540 7.421277 2.764450 4.375491 9 N 9.348908 12.643098 13.126351 8.980519 10.105377 10 C 7.268964 5.814211 5.996980 4.047956 2.083760 11 C 6.607385 3.970281 5.092055 3.779883 1.344179 12 C 4.096574 3.020918 5.802527 2.419197 1.447661 13 C 4.035625 2.883957 4.879473 1.404492 2.488549 14 C 2.848955 2.997841 5.891181 2.441312 3.846267 15 C 3.717683 3.809046 5.631605 2.953777 5.045582 16 C 1.733277 4.215151 7.178894 2.944317 4.279960 17 C 1.718029 6.318643 9.539254 4.985342 5.939863 18 C 2.539634 6.326735 8.790539 4.077989 5.342996 19 C 8.191669 11.531972 12.233229 7.951483 9.114241 20 C 3.986100 7.607091 9.482219 4.744756 6.035599 21 C 4.704340 8.679941 10.820073 6.054570 7.004817 22 C 6.078655 9.902210 11.610778 6.935435 7.903348 23 C 6.760667 10.172014 11.196049 6.737237 7.951243 24 C 6.292542 9.279675 9.909321 5.591362 7.112162 25 C 4.975523 7.967003 8.981251 4.462890 6.105753 26 C 5.265256 2.373875 3.622782 2.358801 2.976271 27 C 6.429393 3.622421 2.346920 2.646286 3.596918 28 C 7.599759 4.074808 1.344888 4.030549 4.596226 29 C 7.843584 3.614755 2.351579 4.944204 5.069088 30 C 6.923866 2.342246 3.608216 4.795843 4.647213 31 C 5.600008 1.354615 4.065356 3.685036 3.638096 32 H 8.069499 6.889023 6.622719 4.774241 3.125357 33 H 6.765771 3.344212 4.897218 4.260107 2.133207 34 H 4.127046 4.781684 5.735733 0.974248 3.238735 35 H 2.848923 2.275505 6.230744 3.357496 4.114929 36 H 2.453930 7.229451 10.618115 6.047883 6.865163 37 H 4.432383 8.684049 11.343107 6.555879 7.251252 38 H 6.777375 10.756573 12.649911 7.952276 8.741086 39 H 7.115020 9.724806 9.753946 5.780379 7.444138 40 H 4.914979 7.361315 7.989262 3.627556 5.629943 41 H 6.571652 4.511196 2.587095 2.247724 3.718870 42 H 8.877756 4.500886 2.596543 5.987627 6.030967 43 H 7.363205 2.555066 4.506558 5.765253 5.380662 44 H 4.131082 2.333272 6.146435 3.360537 2.075374 45 H 3.542056 3.867895 6.737339 2.709388 2.045902 46 H 4.208130 4.652373 5.517173 2.615933 5.170016 47 H 3.467296 4.384553 6.609308 3.938420 5.954705 48 H 4.613318 3.474893 4.914102 3.347897 5.237466 6 7 8 9 10 6 N 0.000000 7 N 2.261268 0.000000 8 N 4.473138 6.431877 0.000000 9 N 9.129245 11.227684 7.624400 0.000000 10 C 1.320048 1.359439 5.759491 9.917743 0.000000 11 C 2.203423 1.321503 5.649901 11.284052 2.088240 12 C 2.438243 3.602013 3.345573 9.962534 3.475010 13 C 3.300518 4.375888 2.955645 9.967566 4.272993 14 C 4.630469 5.868130 2.474333 10.036736 5.726698 15 C 5.748186 6.878526 3.182177 10.375135 6.760946 16 C 4.756999 6.436769 1.302953 8.885139 6.015840 17 C 6.083823 8.071745 2.305133 7.760270 7.401913 18 C 5.280890 7.384747 1.379640 6.862101 6.587928 19 C 8.207016 10.361347 6.482139 1.159857 9.080606 20 C 5.645596 7.873046 2.463332 5.387504 6.876407 21 C 6.530725 8.781784 3.726355 4.831196 7.723652 22 C 7.238184 9.493641 4.871074 3.508667 8.325391 23 C 7.162177 9.377623 5.079592 2.595313 8.154972 24 C 6.362489 8.529554 4.247581 3.509371 7.352974 25 C 5.553129 7.738276 2.868507 4.832110 6.673273 26 C 3.993170 4.275827 4.420603 11.308448 4.589710 27 C 4.333229 4.331797 5.187426 11.482147 4.665063 28 C 5.395036 4.861449 6.538491 12.796643 5.475999 29 C 6.088879 5.318942 7.208847 13.881688 6.153505 30 C 5.852732 5.269572 6.681929 13.747522 6.096340 31 C 4.873380 4.766655 5.351264 12.526187 5.363177 32 H 2.099285 2.151365 6.393455 9.637954 1.080839 33 H 3.231593 2.148709 6.124046 12.220380 3.147817 34 H 3.266449 5.015577 1.926245 8.129454 4.389102 35 H 5.106515 6.101168 3.316555 10.930896 6.141746 36 H 6.955597 8.969630 3.347897 7.718548 8.262844 37 H 6.896139 9.101463 4.065815 5.634826 8.114284 38 H 8.056697 10.295965 5.827905 3.491211 9.113956 39 H 6.623486 8.677637 4.887700 3.492430 7.491865 40 H 5.165126 7.235516 2.525478 5.645649 6.255762 41 H 4.125962 4.411358 4.937641 10.681124 4.472194 42 H 7.024908 6.025693 8.283553 14.884172 6.961178 43 H 6.651782 5.946917 7.440716 14.657253 6.869813 44 H 3.262666 3.968843 4.037046 10.875436 4.124946 45 H 2.522427 4.196093 2.737479 9.113786 3.756063 46 H 5.644940 6.909856 3.001897 9.651256 6.642786 47 H 6.656182 7.875301 3.486587 10.576409 7.732099 48 H 6.074453 6.860763 4.184663 11.331287 6.938467 11 12 13 14 15 11 C 0.000000 12 C 2.522693 0.000000 13 C 3.345943 1.553536 0.000000 14 C 4.760543 2.549303 1.563824 0.000000 15 C 5.839066 3.921331 2.560242 1.535519 0.000000 16 C 5.443027 2.968090 2.521219 1.506497 2.487465 17 C 7.220853 4.775002 4.810253 3.917174 4.683900 18 C 6.668244 4.355326 4.256242 3.668904 4.359557 19 C 10.330072 8.892060 8.889065 8.909468 9.277024 20 C 7.372283 5.318812 5.261230 4.931420 5.494974 21 C 8.340957 6.338754 6.491945 6.137580 6.786980 22 C 9.211819 7.410374 7.554023 7.334066 7.902409 23 C 9.215245 7.603763 7.587753 7.528161 7.942418 24 C 8.348080 6.779982 6.569744 6.589224 6.879104 25 C 7.383861 5.594740 5.322159 5.229838 5.568023 26 C 3.218271 2.512420 1.526207 2.538064 3.003492 27 C 3.605662 3.567781 2.533158 3.629203 3.682219 28 C 4.237333 4.702550 3.806446 4.778909 4.684906 29 C 4.539635 5.064380 4.351010 5.133763 5.126149 30 C 4.232544 4.383399 3.849035 4.427579 4.658879 31 C 3.575611 3.107892 2.562962 3.125056 3.625087 32 H 3.131889 4.461661 5.200777 6.636240 7.615427 33 H 1.080475 2.854966 3.538852 4.813061 5.838209 34 H 4.374545 2.655315 1.924549 2.488045 3.075678 35 H 4.872954 2.750198 2.166515 1.092115 2.154518 36 H 8.144859 5.733027 5.869281 4.953853 5.683813 37 H 8.579104 6.488043 6.781160 6.303518 7.066963 38 H 10.039512 8.262693 8.510411 8.263463 8.882828 39 H 8.601599 7.243197 6.914447 7.064472 7.216187 40 H 6.851311 5.129188 4.619206 4.608371 4.789365 41 H 3.912599 3.807855 2.725422 3.871113 3.833022 42 H 5.363110 6.108947 5.433860 6.185418 6.094025 43 H 4.887390 5.066450 4.698301 5.102146 5.371935 44 H 2.733753 1.090358 2.190330 2.808017 4.226950 45 H 3.309076 1.090317 2.180489 2.761875 4.198599 46 H 6.023309 4.220514 2.781841 2.169520 1.092043 47 H 6.795269 4.715424 3.510890 2.171543 1.092346 48 H 5.800310 4.242357 2.824743 2.173993 1.092272 16 17 18 19 20 16 C 0.000000 17 C 2.431317 0.000000 18 C 2.226565 1.365994 0.000000 19 C 7.734983 6.613679 5.702248 0.000000 20 C 3.596592 2.537503 1.474682 4.227647 0.000000 21 C 4.716966 3.034767 2.503561 3.719608 1.400255 22 C 5.972961 4.411620 3.775483 2.453558 2.420894 23 C 6.316502 5.202725 4.266800 1.435456 2.792192 24 C 5.538518 4.939341 3.764810 2.453857 2.421019 25 C 4.155896 3.756633 2.486859 3.720167 1.399866 26 C 3.866631 6.243158 5.748598 10.259134 6.749677 27 C 4.882179 7.240920 6.555008 10.498668 7.364178 28 C 6.137857 8.534788 7.909048 11.834526 8.745700 29 C 6.585719 8.991427 8.551380 12.880052 9.539363 30 C 5.874166 8.214143 7.955364 12.694365 9.079993 31 C 4.527774 6.848333 6.598254 11.451628 7.747410 32 H 6.811944 8.021220 7.118814 8.896077 7.198708 33 H 5.697860 7.609296 7.193533 11.235203 8.049849 34 H 2.453025 4.195347 3.175578 7.072288 3.772445 35 H 2.120083 4.267375 4.329174 9.790213 5.699160 36 H 3.489721 1.079775 2.208757 6.611334 2.940012 37 H 4.822917 2.753572 2.729239 4.584749 2.161136 38 H 6.859577 5.077138 4.648649 2.675339 3.403699 39 H 6.179965 5.875692 4.633399 2.675826 3.403996 40 H 3.778662 4.023020 2.686499 4.593664 2.150926 41 H 4.904087 7.143493 6.283533 9.740734 6.905639 42 H 7.650908 10.059234 9.629219 13.898702 10.611259 43 H 6.517749 8.773203 8.654877 13.586102 9.854581 44 H 3.356480 5.095938 4.951452 9.788345 6.059716 45 H 2.579448 3.930943 3.509114 8.030353 4.423521 46 H 2.771628 4.805498 4.202065 8.590198 5.102500 47 H 2.697476 4.501089 4.416735 9.468482 5.611694 48 H 3.440334 5.716455 5.412373 10.249469 6.538304 21 22 23 24 25 21 C 0.000000 22 C 1.385607 0.000000 23 C 2.407657 1.399709 0.000000 24 C 2.789245 2.426720 1.399152 0.000000 25 C 2.414399 2.789171 2.407587 1.386122 0.000000 26 C 8.006016 9.042637 8.998314 7.904964 6.702729 27 C 8.679062 9.581383 9.337931 8.132080 7.056846 28 C 10.062264 10.964689 10.698450 9.472451 8.421633 29 C 10.818467 11.820580 11.681212 10.510675 9.378358 30 C 10.293912 11.396567 11.419791 10.343355 9.121415 31 C 8.937432 10.064521 10.147926 9.122124 7.867780 32 H 7.957102 8.390802 8.114973 7.365931 6.877543 33 H 9.047112 10.005506 10.067790 9.182914 8.135404 34 H 5.091873 5.978566 5.818535 4.709411 3.526973 35 H 6.793485 8.061593 8.385845 7.534770 6.162503 36 H 2.942566 4.261902 5.272340 5.281438 4.281258 37 H 1.084391 2.133398 3.385705 3.873400 3.401976 38 H 2.146870 1.083865 2.157587 3.408494 3.873011 39 H 3.873225 3.408609 2.157023 1.083988 2.147648 40 H 3.395681 3.872715 3.390761 2.142440 1.083560 41 H 8.239204 9.026597 8.651210 7.392622 6.419228 42 H 11.896464 12.887430 12.720056 11.529872 10.419484 43 H 11.021500 12.176328 12.282909 11.252810 9.998131 44 H 6.997117 8.149505 8.469842 7.717837 6.493613 45 H 5.341915 6.429436 6.725000 6.024549 4.851716 46 H 6.461234 7.448373 7.318761 6.159100 4.927629 47 H 6.817011 7.974567 8.117458 7.144972 5.828635 48 H 7.843960 8.946060 8.937846 7.824402 6.542353 26 27 28 29 30 26 C 0.000000 27 C 1.393749 0.000000 28 C 2.405792 1.385312 0.000000 29 C 2.825205 2.428909 1.384956 0.000000 30 C 2.443002 2.785965 2.380738 1.390397 0.000000 31 C 1.394875 2.378963 2.720505 2.394066 1.384301 32 H 5.559846 5.492850 6.270428 7.037903 7.091356 33 H 3.049727 3.543312 3.918111 3.899726 3.446048 34 H 3.196729 3.609079 4.993424 5.876928 5.634879 35 H 2.758461 4.040130 4.998658 5.055715 4.099485 36 H 7.296821 8.316117 9.604955 10.031237 9.209484 37 H 8.304678 9.118435 10.487262 11.129090 10.480206 38 H 10.013985 10.597544 11.981733 12.807496 12.337765 39 H 8.132006 8.174684 9.462001 10.593027 10.567332 40 H 5.898233 6.137555 7.480611 8.486236 8.320310 41 H 2.146033 1.081637 2.146007 3.402915 3.867496 42 H 3.908181 3.404878 2.147695 1.083157 2.162229 43 H 3.410099 3.868860 3.377283 2.162220 1.083387 44 H 2.752630 3.992860 4.928402 4.987641 4.058963 45 H 3.461351 4.469164 5.690084 6.121636 5.430940 46 H 3.332542 3.678530 4.770823 5.476336 5.248502 47 H 4.010090 4.742838 5.666550 5.989793 5.425388 48 H 2.668625 3.205563 3.956410 4.270828 3.875638 31 32 33 34 35 31 C 0.000000 32 H 6.400045 0.000000 33 H 2.984015 4.162694 0.000000 34 H 4.434731 5.024909 4.939605 0.000000 35 H 2.823864 7.125678 4.718252 3.490947 0.000000 36 H 7.846020 8.835331 8.538186 5.235568 5.212467 37 H 9.101561 8.414879 9.218792 5.622329 6.806384 38 H 10.991080 9.137345 10.837301 6.999298 8.928385 39 H 9.422573 7.413691 9.462996 4.996022 8.072254 40 H 7.124687 6.524398 7.563029 2.752347 5.623871 41 H 3.367018 5.154624 4.126190 3.169475 4.522622 42 H 3.386792 7.796355 4.661700 6.930339 6.062997 43 H 2.135580 7.883949 3.961969 6.556442 4.572167 44 H 2.821634 5.161008 2.696346 3.633713 2.562887 45 H 4.113818 4.605350 3.796807 2.539906 3.070356 46 H 4.259122 7.389442 6.180155 2.647650 3.061431 47 H 4.432580 8.586231 6.758239 3.889011 2.512426 48 H 3.076798 7.832979 5.640729 3.742576 2.474162 36 37 38 39 40 36 H 0.000000 37 H 2.336567 0.000000 38 H 4.726846 2.457402 0.000000 39 H 6.291816 4.957346 4.303482 0.000000 40 H 4.747454 4.298087 4.956563 2.472123 0.000000 41 H 8.219224 8.790080 10.065064 7.332740 5.455236 42 H 11.095162 12.212156 13.878854 11.571455 9.507661 43 H 9.719503 11.124099 13.085761 11.529182 9.238550 44 H 5.986073 7.000485 8.945734 8.242484 6.075952 45 H 4.836488 5.447554 7.241466 6.599072 4.561300 46 H 5.816333 6.898746 8.475321 6.380389 4.040327 47 H 5.393050 7.007448 8.908401 7.555997 5.157857 48 H 6.714288 8.125735 9.936592 8.085401 5.699894 41 42 43 44 45 41 H 0.000000 42 H 4.287906 0.000000 43 H 4.950475 2.518514 0.000000 44 H 4.475656 5.984574 4.538733 0.000000 45 H 4.538518 7.176793 6.087462 1.771952 0.000000 46 H 3.518087 6.436230 6.082940 4.762172 4.411207 47 H 4.911727 6.909248 6.005822 4.907010 4.853016 48 H 3.563500 5.172085 4.573917 4.424252 4.756181 46 47 48 46 H 0.000000 47 H 1.775964 0.000000 48 H 1.774620 1.771158 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2319145 0.0729724 0.0655462 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.4751154202 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4326590540 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-13308.chk" B after Tr= 0.000478 -0.000049 0.000065 Rot= 1.000000 0.000002 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= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 8.77D-15 for 3666. Iteration 1 A*A^-1 deviation from orthogonality is 2.34D-15 for 3666 3557. Iteration 1 A^-1*A deviation from unit magnitude is 8.99D-15 for 3666. Iteration 1 A^-1*A deviation from orthogonality is 2.39D-15 for 3673 3474. Error on total polarization charges = 0.01037 SCF Done: E(RwB97XD) = -1794.99735036 A.U. after 6 cycles NFock= 6 Conv=0.81D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000011817 0.000001193 0.000006914 2 9 -0.000000378 0.000005028 0.000003252 3 9 -0.000004789 0.000001380 0.000000121 4 8 -0.000006936 0.000009861 -0.000016707 5 7 -0.000011417 -0.000002446 0.000009798 6 7 -0.000004159 -0.000002742 -0.000022255 7 7 0.000015894 -0.000001080 -0.000000991 8 7 0.000002729 0.000004232 -0.000006655 9 7 0.000001517 -0.000008830 -0.000002979 10 6 0.000010248 0.000011238 0.000012912 11 6 0.000003584 -0.000007097 0.000001439 12 6 0.000003311 -0.000000251 0.000004000 13 6 0.000016921 -0.000015048 -0.000003126 14 6 -0.000002977 -0.000013092 0.000013738 15 6 0.000004735 -0.000004150 -0.000001350 16 6 -0.000004703 0.000001567 0.000001397 17 6 -0.000000511 0.000000199 -0.000005905 18 6 -0.000005672 0.000002313 0.000005922 19 6 -0.000009250 0.000011489 -0.000010350 20 6 0.000003409 -0.000002933 0.000001203 21 6 0.000007918 -0.000003039 -0.000001358 22 6 0.000012877 -0.000003026 -0.000008312 23 6 -0.000010646 -0.000001869 0.000000830 24 6 0.000008448 0.000000298 0.000009269 25 6 -0.000005395 -0.000000307 0.000006637 26 6 -0.000000653 0.000001597 -0.000000787 27 6 0.000001689 0.000004549 -0.000000001 28 6 -0.000003217 0.000001543 0.000000208 29 6 0.000002496 -0.000003723 0.000006846 30 6 -0.000001324 0.000005095 -0.000007451 31 6 -0.000000653 0.000000126 0.000001651 32 1 0.000001689 -0.000002219 -0.000002446 33 1 -0.000003791 -0.000002960 0.000001682 34 1 -0.000002121 -0.000006994 0.000017563 35 1 0.000004375 0.000002827 0.000001649 36 1 -0.000003793 0.000002915 0.000001926 37 1 -0.000004063 -0.000000048 0.000001811 38 1 -0.000001196 -0.000001181 -0.000003503 39 1 -0.000006108 -0.000002867 -0.000001566 40 1 -0.000000079 -0.000003265 -0.000006733 41 1 -0.000003155 -0.000000598 -0.000003104 42 1 -0.000001313 0.000001027 -0.000002415 43 1 0.000001547 0.000001386 -0.000001003 44 1 -0.000004046 0.000004818 -0.000000187 45 1 0.000002656 0.000003075 -0.000000272 46 1 -0.000007898 0.000005615 -0.000000551 47 1 -0.000003374 0.000002232 0.000002257 48 1 -0.000004244 0.000004163 -0.000003016 ------------------------------------------------------------------- Cartesian Forces: Max 0.000022255 RMS 0.000006152 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000018923 RMS 0.000003897 Search for a local minimum. Step number 166 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 DE= -2.03D-08 DEPred=-3.21D-08 R= 6.34D-01 Trust test= 6.34D-01 RLast= 1.86D-03 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 ITU= -1 0 0 0 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 -1 ITU= 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 ITU= -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 ITU= -1 -1 0 -1 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 -1 0 0 -1 Eigenvalues --- 0.00000 0.00121 0.00202 0.00298 0.00510 Eigenvalues --- 0.00598 0.00917 0.01230 0.01255 0.01387 Eigenvalues --- 0.01604 0.01752 0.01765 0.01823 0.01966 Eigenvalues --- 0.01993 0.02038 0.02079 0.02130 0.02157 Eigenvalues --- 0.02201 0.02216 0.02234 0.02251 0.02330 Eigenvalues --- 0.02407 0.02457 0.02544 0.02729 0.02831 Eigenvalues --- 0.03044 0.03264 0.03799 0.04127 0.04422 Eigenvalues --- 0.04673 0.04761 0.05024 0.05340 0.05409 Eigenvalues --- 0.05502 0.05725 0.06403 0.06765 0.07352 Eigenvalues --- 0.07698 0.08154 0.08353 0.09667 0.10717 Eigenvalues --- 0.11735 0.12734 0.13722 0.13908 0.14317 Eigenvalues --- 0.14477 0.14592 0.15062 0.15383 0.15578 Eigenvalues --- 0.15700 0.15868 0.15936 0.16087 0.16336 Eigenvalues --- 0.17176 0.17287 0.18691 0.19594 0.20129 Eigenvalues --- 0.20867 0.21068 0.21261 0.21408 0.22189 Eigenvalues --- 0.22423 0.22505 0.23426 0.24093 0.24387 Eigenvalues --- 0.24561 0.25064 0.25654 0.27000 0.27436 Eigenvalues --- 0.28433 0.29400 0.29943 0.30302 0.30678 Eigenvalues --- 0.31030 0.31923 0.32650 0.33519 0.33845 Eigenvalues --- 0.34345 0.34482 0.34624 0.34732 0.35075 Eigenvalues --- 0.35343 0.35507 0.35544 0.35590 0.35610 Eigenvalues --- 0.35699 0.35909 0.36398 0.36869 0.37123 Eigenvalues --- 0.37976 0.38270 0.39114 0.40436 0.40884 Eigenvalues --- 0.41991 0.43168 0.43898 0.44532 0.45100 Eigenvalues --- 0.45622 0.46456 0.47147 0.47646 0.48595 Eigenvalues --- 0.48940 0.49198 0.49611 0.50462 0.51158 Eigenvalues --- 0.51874 0.53109 0.53667 0.56362 0.59103 Eigenvalues --- 0.60842 0.63228 1.25601 Eigenvalue 1 is 1.36D-07 Eigenvector: D75 D76 D73 D74 D32 1 -0.33610 -0.32841 -0.27537 -0.26768 0.22853 D38 D35 D30 D31 D36 1 0.22215 0.22055 0.21923 0.21424 0.21285 En-DIIS/RFO-DIIS IScMMF= 0 using points: 166 165 164 163 162 RFO step: Lambda=-7.70782501D-09. DidBck=T Rises=F RFO-DIIS coefs: 0.02580 0.01219 0.63182 0.27848 0.05172 Iteration 1 RMS(Cart)= 0.00015318 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27542 -0.00001 -0.00003 0.00000 -0.00003 3.27539 R2 3.24660 -0.00001 -0.00003 0.00000 -0.00003 3.24657 R3 2.55985 0.00000 0.00001 0.00000 0.00001 2.55986 R4 2.54147 0.00000 -0.00001 0.00000 -0.00001 2.54146 R5 2.65411 -0.00001 -0.00004 0.00000 -0.00004 2.65406 R6 1.84106 0.00002 0.00004 0.00000 0.00004 1.84110 R7 2.55561 -0.00001 -0.00002 0.00000 -0.00002 2.55558 R8 2.54013 0.00000 0.00000 0.00000 0.00000 2.54013 R9 2.73568 0.00000 0.00000 0.00000 -0.00001 2.73568 R10 2.49453 0.00001 0.00001 0.00000 0.00001 2.49454 R11 2.56897 0.00000 0.00000 0.00000 0.00000 2.56897 R12 2.49728 0.00001 0.00002 0.00000 0.00002 2.49730 R13 2.46222 -0.00001 0.00000 0.00000 -0.00001 2.46222 R14 2.60714 0.00000 0.00002 0.00000 0.00001 2.60716 R15 2.19181 0.00000 0.00000 0.00000 0.00000 2.19181 R16 2.04249 0.00000 0.00000 0.00000 -0.00001 2.04248 R17 2.04180 0.00000 0.00001 0.00000 0.00000 2.04180 R18 2.93576 0.00001 0.00003 0.00000 0.00004 2.93579 R19 2.06048 0.00001 0.00002 0.00000 0.00002 2.06050 R20 2.06040 0.00000 0.00000 0.00000 0.00000 2.06040 R21 2.95520 0.00001 0.00002 0.00000 0.00003 2.95523 R22 2.88411 0.00001 0.00002 0.00000 0.00002 2.88414 R23 2.90171 0.00000 0.00000 0.00001 0.00000 2.90171 R24 2.84687 -0.00001 -0.00003 0.00000 -0.00003 2.84684 R25 2.06380 0.00000 0.00000 0.00000 0.00000 2.06379 R26 2.06366 -0.00001 -0.00002 0.00000 -0.00002 2.06364 R27 2.06424 0.00000 0.00000 0.00000 0.00000 2.06424 R28 2.06409 0.00000 0.00001 0.00000 0.00001 2.06411 R29 2.58135 0.00000 0.00000 0.00000 0.00000 2.58135 R30 2.04048 0.00000 0.00001 0.00000 0.00001 2.04049 R31 2.78674 0.00000 -0.00001 0.00000 -0.00001 2.78674 R32 2.71262 -0.00001 -0.00003 0.00000 -0.00003 2.71259 R33 2.64610 -0.00001 -0.00001 0.00000 -0.00001 2.64609 R34 2.64536 0.00000 -0.00001 0.00000 -0.00001 2.64536 R35 2.61842 -0.00001 -0.00001 0.00000 -0.00001 2.61840 R36 2.04920 0.00000 0.00001 0.00000 0.00001 2.04921 R37 2.64507 -0.00002 -0.00004 0.00000 -0.00004 2.64503 R38 2.04821 0.00000 -0.00001 0.00000 -0.00001 2.04820 R39 2.64401 -0.00001 -0.00002 0.00000 -0.00002 2.64400 R40 2.61939 0.00000 0.00000 0.00000 0.00000 2.61939 R41 2.04844 0.00000 -0.00001 0.00000 -0.00001 2.04843 R42 2.04763 0.00001 0.00002 0.00000 0.00001 2.04765 R43 2.63380 0.00000 0.00000 0.00000 0.00000 2.63380 R44 2.63593 0.00001 0.00001 0.00000 0.00001 2.63594 R45 2.61786 0.00000 -0.00001 0.00000 -0.00001 2.61785 R46 2.04400 0.00000 -0.00001 0.00000 -0.00001 2.04399 R47 2.61719 -0.00001 -0.00001 0.00000 -0.00001 2.61718 R48 2.62747 0.00000 -0.00001 0.00000 0.00000 2.62747 R49 2.04687 0.00000 0.00001 0.00000 0.00001 2.04688 R50 2.61595 0.00001 0.00002 0.00000 0.00002 2.61597 R51 2.04731 0.00000 0.00000 0.00000 0.00000 2.04730 A1 1.56331 0.00000 0.00001 0.00000 0.00001 1.56332 A2 1.86064 0.00000 0.00000 0.00000 -0.00001 1.86063 A3 1.91281 -0.00001 -0.00002 0.00000 -0.00002 1.91280 A4 2.11297 0.00001 0.00001 0.00000 0.00001 2.11298 A5 2.25552 0.00000 0.00001 0.00000 0.00001 2.25553 A6 1.78835 0.00001 0.00003 0.00000 0.00002 1.78837 A7 1.78572 0.00000 -0.00001 0.00000 -0.00001 1.78572 A8 1.95768 0.00000 -0.00002 0.00001 -0.00001 1.95767 A9 2.00895 -0.00001 -0.00002 0.00000 -0.00001 2.00894 A10 2.12275 0.00000 0.00001 0.00000 0.00001 2.12276 A11 2.15146 0.00000 0.00001 0.00000 0.00000 2.15146 A12 1.92892 0.00001 0.00001 0.00000 0.00001 1.92894 A13 2.14442 -0.00001 -0.00005 0.00000 -0.00005 2.14437 A14 2.20981 0.00000 0.00004 0.00000 0.00004 2.20985 A15 1.95446 0.00001 0.00003 0.00000 0.00003 1.95449 A16 1.90066 0.00000 -0.00001 0.00000 -0.00001 1.90065 A17 1.86030 0.00000 -0.00002 0.00000 -0.00002 1.86028 A18 1.93135 0.00000 -0.00001 0.00000 -0.00001 1.93133 A19 1.91786 0.00000 0.00002 0.00000 0.00002 1.91788 A20 1.89710 0.00000 -0.00001 0.00000 -0.00001 1.89709 A21 1.91351 0.00000 0.00003 0.00000 0.00003 1.91354 A22 1.92944 0.00000 0.00001 0.00000 0.00002 1.92945 A23 1.86960 0.00000 0.00003 0.00000 0.00004 1.86964 A24 1.91507 -0.00001 -0.00005 0.00000 -0.00006 1.91501 A25 1.90813 0.00000 -0.00004 0.00000 -0.00003 1.90809 A26 1.92752 0.00000 0.00002 -0.00001 0.00001 1.92753 A27 1.94410 0.00000 0.00002 0.00000 0.00002 1.94412 A28 1.92663 0.00000 0.00000 0.00001 0.00000 1.92664 A29 1.88496 0.00000 -0.00006 0.00000 -0.00006 1.88490 A30 1.91475 0.00000 0.00008 0.00000 0.00008 1.91484 A31 1.90225 0.00000 -0.00002 0.00000 -0.00002 1.90222 A32 1.88997 0.00000 -0.00002 -0.00001 -0.00003 1.88994 A33 1.92285 0.00000 0.00000 0.00000 0.00000 1.92284 A34 1.92533 0.00000 -0.00001 0.00000 -0.00001 1.92531 A35 1.92879 0.00000 -0.00002 0.00001 -0.00001 1.92878 A36 1.89866 0.00000 0.00001 0.00000 0.00001 1.89867 A37 1.89664 0.00000 0.00003 0.00000 0.00003 1.89667 A38 1.89083 0.00000 0.00000 0.00000 0.00000 1.89083 A39 1.98477 0.00000 0.00000 0.00000 0.00000 1.98477 A40 2.14640 0.00000 -0.00002 0.00000 -0.00002 2.14639 A41 2.15192 0.00000 0.00002 0.00000 0.00002 2.15193 A42 1.92596 0.00000 -0.00001 0.00000 0.00000 1.92595 A43 2.10976 0.00000 -0.00003 -0.00001 -0.00003 2.10973 A44 2.24725 0.00001 0.00003 0.00000 0.00004 2.24729 A45 1.99294 0.00000 0.00000 -0.00001 0.00000 1.99294 A46 2.08178 -0.00001 -0.00002 0.00000 -0.00002 2.08176 A47 2.20842 0.00000 0.00002 0.00000 0.00002 2.20844 A48 2.11337 0.00000 -0.00001 0.00000 -0.00001 2.11336 A49 2.09043 0.00000 0.00000 0.00001 0.00001 2.09043 A50 2.07938 0.00000 0.00001 0.00000 0.00000 2.07939 A51 2.10631 0.00000 -0.00001 0.00000 0.00000 2.10631 A52 2.10029 0.00000 0.00000 0.00000 0.00001 2.10029 A53 2.07644 0.00000 0.00001 -0.00001 0.00000 2.07644 A54 2.08794 0.00000 0.00000 0.00000 0.00000 2.08794 A55 2.09923 0.00000 -0.00002 0.00000 -0.00002 2.09922 A56 2.09597 0.00000 0.00002 0.00000 0.00002 2.09599 A57 2.09181 0.00000 0.00003 0.00000 0.00003 2.09185 A58 2.09291 -0.00001 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0.00004 -0.00001 0.00004 0.02719 D103 0.00180 0.00000 -0.00004 0.00000 -0.00004 0.00175 D104 3.13859 0.00000 0.00002 0.00000 0.00001 3.13860 D105 -0.02219 0.00000 0.00004 0.00000 0.00005 -0.02215 D106 3.10868 0.00000 0.00004 0.00001 0.00004 3.10872 D107 -3.13287 0.00000 0.00007 0.00000 0.00007 -3.13280 D108 -0.00200 0.00000 0.00006 0.00000 0.00006 -0.00193 D109 3.13916 0.00000 0.00001 0.00000 0.00001 3.13917 D110 -0.00043 0.00000 0.00000 0.00000 -0.00001 -0.00044 D111 0.00241 0.00000 -0.00005 0.00000 -0.00005 0.00236 D112 -3.13718 0.00000 -0.00006 0.00000 -0.00007 -3.13725 D113 -3.14044 0.00000 0.00002 0.00000 0.00002 -3.14042 D114 0.00060 0.00000 0.00003 0.00000 0.00002 0.00062 D115 -0.00086 0.00000 0.00003 0.00001 0.00004 -0.00082 D116 3.14018 0.00000 0.00004 0.00000 0.00004 3.14022 D117 0.00070 0.00000 -0.00001 -0.00001 -0.00002 0.00068 D118 3.14117 0.00000 -0.00001 0.00000 -0.00001 3.14116 D119 -3.14034 0.00000 -0.00002 0.00000 -0.00002 -3.14036 D120 0.00014 0.00000 -0.00002 0.00000 -0.00002 0.00012 D121 3.13181 0.00000 -0.00004 0.00000 -0.00004 3.13177 D122 0.00075 0.00000 -0.00004 0.00000 -0.00003 0.00072 D123 -0.00869 0.00000 -0.00004 0.00000 -0.00004 -0.00873 D124 -3.13975 0.00000 -0.00004 0.00000 -0.00004 -3.13978 Item Value Threshold Converged? Maximum Force 0.000019 0.000002 NO RMS Force 0.000004 0.000001 NO Maximum Displacement 0.001036 0.000006 NO RMS Displacement 0.000153 0.000004 NO Predicted change in Energy=-1.156519D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992925 7.927675 6.677243 2 9 0 -2.007057 10.812334 2.835629 3 9 0 2.411982 9.469418 -0.000145 4 8 0 1.072961 8.393448 4.471202 5 7 0 1.117291 11.169654 5.084475 6 7 0 2.151738 10.906461 5.914847 7 7 0 2.699817 12.550690 4.462459 8 7 0 -0.511401 7.358213 6.486220 9 7 0 3.789845 4.281982 11.978591 10 6 0 3.071563 11.759165 5.503308 11 6 0 1.464219 12.145227 4.227319 12 6 0 -0.104891 10.396167 5.145291 13 6 0 -0.064505 9.169040 4.193419 14 6 0 -1.365227 8.319474 4.372161 15 6 0 -1.373819 7.104282 3.433517 16 6 0 -1.499407 7.859320 5.800355 17 6 0 -2.209272 7.235643 8.040529 18 6 0 -0.890951 7.007109 7.765320 19 6 0 2.997897 4.744322 11.268429 20 6 0 0.109696 6.429002 8.681385 21 6 0 -0.108452 6.398327 10.064197 22 6 0 0.832780 5.843507 10.916337 23 6 0 2.017548 5.316235 10.389615 24 6 0 2.251387 5.349138 9.010544 25 6 0 1.300696 5.902791 8.167347 26 6 0 0.062426 9.652390 2.751335 27 6 0 1.187946 9.325457 1.997112 28 6 0 1.313212 9.799661 0.701535 29 6 0 0.352883 10.600232 0.105766 30 6 0 -0.775650 10.932553 0.846829 31 6 0 -0.899304 10.457739 2.141268 32 1 0 4.042619 11.816437 5.974452 33 1 0 0.794818 12.524656 3.468790 34 1 0 0.904662 7.946568 5.320422 35 1 0 -2.219825 8.957076 4.135866 36 1 0 -2.757791 7.022012 8.945742 37 1 0 -1.011691 6.825318 10.485811 38 1 0 0.658138 5.825238 11.985881 39 1 0 3.170166 4.940768 8.605456 40 1 0 1.475572 5.924564 7.098206 41 1 0 1.961264 8.705449 2.430126 42 1 0 0.485377 10.953751 -0.909472 43 1 0 -1.558985 11.555815 0.432514 44 1 0 -0.946172 11.045236 4.900635 45 1 0 -0.210361 10.061480 6.177593 46 1 0 -0.494633 6.482371 3.614606 47 1 0 -2.270414 6.502915 3.599946 48 1 0 -1.365134 7.426698 2.389944 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.904201 0.000000 3 F 8.727972 5.419681 0.000000 4 O 4.649193 4.244128 4.789951 0.000000 5 N 5.471857 3.866075 5.515468 2.843482 0.000000 6 N 5.993494 5.175521 6.092614 3.092427 1.352357 7 N 7.660604 5.274763 5.430646 4.464235 2.190560 8 N 2.553182 5.243544 7.421340 2.764456 4.375456 9 N 9.348868 12.642916 13.126238 8.980340 10.105019 10 C 7.268868 5.814239 5.997165 4.048173 2.083776 11 C 6.607269 3.970284 5.092117 3.780001 1.344179 12 C 4.096470 3.020922 5.802502 2.419218 1.447657 13 C 4.035593 2.884010 4.879466 1.404470 2.488590 14 C 2.848914 2.997870 5.891243 2.441320 3.846273 15 C 3.717693 3.808951 5.631713 2.953891 5.045646 16 C 1.733263 4.215163 7.178940 2.944320 4.279942 17 C 1.718012 6.318591 9.539296 4.985345 5.939758 18 C 2.539616 6.326712 8.790607 4.078002 5.342916 19 C 8.191622 11.531802 12.233176 7.951339 9.113883 20 C 3.986083 7.607043 9.482279 4.744741 6.035461 21 C 4.704311 8.679882 10.820128 6.054572 7.004687 22 C 6.078626 9.902109 11.610801 6.935391 7.903126 23 C 6.760633 10.171885 11.196053 6.737143 7.950942 24 C 6.292532 9.279571 9.909340 5.591256 7.111864 25 C 4.975515 7.966935 8.981298 4.462816 6.105537 26 C 5.265222 2.373887 3.622779 2.358825 2.976302 27 C 6.429394 3.622424 2.346918 2.646315 3.596924 28 C 7.599752 4.074806 1.344883 4.030576 4.596240 29 C 7.843552 3.614755 2.351562 4.944233 5.069132 30 C 6.923823 2.342251 3.608202 4.795883 4.647267 31 C 5.599959 1.354618 4.065346 3.685067 3.638124 32 H 8.069402 6.889050 6.622936 4.774461 3.125369 33 H 6.765604 3.344166 4.897265 4.260173 2.133180 34 H 4.127045 4.781728 5.735811 0.974270 3.238699 35 H 2.848850 2.275493 6.230788 3.357465 4.114815 36 H 2.453895 7.229359 10.618156 6.047893 6.865026 37 H 4.432343 8.684028 11.343195 6.555938 7.251224 38 H 6.777326 10.756464 12.649934 7.952244 8.740882 39 H 7.115006 9.724702 9.753968 5.780253 7.443832 40 H 4.914990 7.361288 7.989333 3.627483 5.629782 41 H 6.571676 4.511205 2.587086 2.247758 3.718893 42 H 8.877723 4.500890 2.596522 5.987659 6.031030 43 H 7.363166 2.555091 4.506531 5.765301 5.380735 44 H 4.130946 2.333232 6.146385 3.360549 2.075370 45 H 3.541953 3.867896 6.737334 2.709432 2.045878 46 H 4.208338 4.652184 5.517000 2.615975 5.170052 47 H 3.467235 4.384590 6.609511 3.938447 5.954732 48 H 4.613200 3.474655 4.914452 3.348216 5.237619 6 7 8 9 10 6 N 0.000000 7 N 2.261263 0.000000 8 N 4.473124 6.431901 0.000000 9 N 9.128862 11.227285 7.624307 0.000000 10 C 1.320055 1.359439 5.759525 9.917333 0.000000 11 C 2.203401 1.321513 5.649886 11.283678 2.088240 12 C 2.438235 3.602030 3.345521 9.962240 3.475025 13 C 3.300557 4.376004 2.955630 9.967360 4.273111 14 C 4.630488 5.868213 2.474326 10.036628 5.726785 15 C 5.748314 6.878706 3.182333 10.375312 6.761168 16 C 4.756999 6.436800 1.302949 8.885052 6.015878 17 C 6.083736 8.071646 2.305139 7.760275 7.401821 18 C 5.280829 7.384700 1.379648 6.862057 6.587886 19 C 8.206631 10.360958 6.482061 1.159858 9.080202 20 C 5.645468 7.872936 2.463319 5.387464 6.876297 21 C 6.530608 8.781652 3.726347 4.831206 7.723522 22 C 7.237959 9.493401 4.871046 3.508701 8.325145 23 C 7.161856 9.377313 5.079541 2.595297 8.154648 24 C 6.362163 8.529274 4.247540 3.509270 7.352676 25 C 5.552904 7.738107 2.868473 4.832025 6.673094 26 C 3.993210 4.275970 4.420621 11.308280 4.589854 27 C 4.333256 4.331953 5.187478 11.482005 4.665228 28 C 5.395067 4.861623 6.538537 12.796503 5.476174 29 C 6.088930 5.319131 7.208874 13.881533 6.153682 30 C 5.852785 5.269727 6.681951 13.747362 6.096485 31 C 4.873408 4.766764 5.351275 12.526014 5.363283 32 H 2.099295 2.151364 6.393494 9.637509 1.080836 33 H 3.231560 2.148739 6.123988 12.220007 3.147826 34 H 3.266421 5.015638 1.926261 8.129249 4.389169 35 H 5.106411 6.101115 3.316511 10.930736 6.141692 36 H 6.955483 8.969481 3.347917 7.718645 8.262707 37 H 6.896138 9.101425 4.065832 5.634865 8.114255 38 H 8.056496 10.295729 5.827873 3.491315 9.113718 39 H 6.623147 8.677359 4.887652 3.492283 7.491568 40 H 5.164962 7.235432 2.525458 5.645538 6.255674 41 H 4.126016 4.411543 4.937714 10.681009 4.472403 42 H 7.024978 6.025911 8.283582 14.884024 6.961379 43 H 6.651849 5.947069 7.440743 14.657098 6.869955 44 H 3.262657 3.968832 4.036985 10.875152 4.124937 45 H 2.522408 4.196068 2.737431 9.113497 3.756038 46 H 5.645083 6.909983 3.002257 9.651669 6.643004 47 H 6.656231 7.875450 3.486580 10.576435 7.732249 48 H 6.074708 6.861081 4.184857 11.331602 6.938846 11 12 13 14 15 11 C 0.000000 12 C 2.522695 0.000000 13 C 3.346017 1.553555 0.000000 14 C 4.760580 2.549280 1.563838 0.000000 15 C 5.839153 3.921334 2.560270 1.535519 0.000000 16 C 5.443025 2.968059 2.521221 1.506480 2.487524 17 C 7.220742 4.774907 4.810229 3.917145 4.683994 18 C 6.668173 4.355245 4.256224 3.668892 4.359716 19 C 10.329705 8.891764 8.888881 8.909381 9.277239 20 C 7.372154 5.318684 5.261178 4.931398 5.495174 21 C 8.340821 6.338641 6.491904 6.137553 6.787153 22 C 9.211588 7.410190 7.553934 7.334022 7.902609 23 C 9.214944 7.603511 7.587614 7.528104 7.942656 24 C 8.347797 6.779730 6.569605 6.589188 6.879382 25 C 7.383669 5.594544 5.322055 5.229813 5.568282 26 C 3.218351 2.512415 1.526219 2.538097 3.003502 27 C 3.605724 3.567756 2.533153 3.629264 3.682325 28 C 4.237408 4.702532 3.806446 4.778962 4.684968 29 C 4.539743 5.064387 4.351026 5.133798 5.126119 30 C 4.232647 4.383424 3.849074 4.427612 4.658800 31 C 3.575676 3.107899 2.562997 3.125083 3.625016 32 H 3.131889 4.461671 5.200890 6.636330 7.615678 33 H 1.080476 2.854925 3.538881 4.813048 5.838209 34 H 4.374553 2.655260 1.924542 2.488103 3.075928 35 H 4.872868 2.750067 2.166483 1.092113 2.154499 36 H 8.144705 5.732907 5.869250 4.953815 5.683905 37 H 8.579061 6.488020 6.781179 6.303507 7.067094 38 H 10.039289 8.262523 8.510329 8.263411 8.883003 39 H 8.601313 7.242936 6.914294 7.064435 7.216478 40 H 6.851188 5.129033 4.619118 4.608368 4.789647 41 H 3.912675 3.807841 2.725410 3.871178 3.833185 42 H 5.363242 6.108967 5.433880 6.185451 6.093979 43 H 4.887505 5.066502 4.698358 5.102182 5.371819 44 H 2.733737 1.090367 2.190343 2.807965 4.226871 45 H 3.309047 1.090315 2.180521 2.761863 4.198644 46 H 6.023326 4.220509 2.781767 2.169510 1.092033 47 H 6.795349 4.715400 3.510907 2.171536 1.092348 48 H 5.800491 4.242393 2.824874 2.173990 1.092278 16 17 18 19 20 16 C 0.000000 17 C 2.431308 0.000000 18 C 2.226560 1.365994 0.000000 19 C 7.734907 6.613670 5.702202 0.000000 20 C 3.596576 2.537515 1.474678 4.227605 0.000000 21 C 4.716949 3.034761 2.503548 3.719585 1.400250 22 C 5.972928 4.411621 3.775463 2.453550 2.420881 23 C 6.316451 5.202724 4.266772 1.435438 2.792167 24 C 5.538483 4.939364 3.764803 2.453797 2.421011 25 C 4.155868 3.756655 2.486857 3.720114 1.399862 26 C 3.866645 6.243144 5.748607 10.258996 6.749663 27 C 4.882221 7.240946 6.555057 10.498573 7.364209 28 C 6.137891 8.534805 7.909092 11.834435 8.745730 29 C 6.585736 8.991416 8.551399 12.879938 9.539367 30 C 5.874181 8.214118 7.955371 12.694235 9.079982 31 C 4.527783 6.848298 6.598248 11.451479 7.747382 32 H 6.811984 8.021127 7.118774 8.895642 7.198598 33 H 5.697809 7.609140 7.193421 11.234835 8.049691 34 H 2.453058 4.195352 3.175584 7.072114 3.772406 35 H 2.120046 4.267298 4.329113 9.790065 5.699085 36 H 3.489710 1.079779 2.208780 6.611406 2.940073 37 H 4.822917 2.753538 2.729230 4.584738 2.161140 38 H 6.859536 5.077115 4.648616 2.675367 3.403677 39 H 6.179924 5.875709 4.633386 2.675760 3.403981 40 H 3.778651 4.023056 2.686518 4.593604 2.150937 41 H 4.904143 7.143551 6.283612 9.740674 6.905704 42 H 7.650925 10.059224 9.629241 13.898598 10.611269 43 H 6.517771 8.773177 8.654885 13.585973 9.854571 44 H 3.356430 5.095817 4.951357 9.788054 6.059582 45 H 2.579430 3.930843 3.509026 8.030050 4.423382 46 H 2.771833 4.805850 4.202481 8.590668 5.102971 47 H 2.697422 4.501044 4.416726 9.468547 5.611720 48 H 3.440362 5.716483 5.412538 10.249813 6.538558 21 22 23 24 25 21 C 0.000000 22 C 1.385599 0.000000 23 C 2.407633 1.399689 0.000000 24 C 2.789234 2.426705 1.399142 0.000000 25 C 2.414393 2.789159 2.407571 1.386120 0.000000 26 C 8.006002 9.042582 8.998225 7.904886 6.702685 27 C 8.679090 9.581372 9.337890 8.132051 7.056852 28 C 10.062288 10.964677 10.698414 9.472432 8.421645 29 C 10.818465 11.820540 11.681150 10.510632 9.378347 30 C 10.293893 11.396509 11.419708 10.343294 9.121387 31 C 8.937397 10.064446 10.147822 9.122040 7.867730 32 H 7.956967 8.390541 8.114628 7.365617 6.877364 33 H 9.046944 10.005256 10.067483 9.182630 8.135198 34 H 5.091841 5.978486 5.818408 4.709279 3.526875 35 H 6.793394 8.061482 8.385728 7.534683 6.162432 36 H 2.942604 4.261961 5.272409 5.281531 4.281340 37 H 1.084398 2.133395 3.385686 3.873396 3.401979 38 H 2.146850 1.083862 2.157579 3.408481 3.872996 39 H 3.873209 3.408590 2.157018 1.083982 2.147638 40 H 3.395687 3.872710 3.390748 2.142439 1.083568 41 H 8.239270 9.026625 8.651207 7.392625 6.419264 42 H 11.896467 12.887399 12.720003 11.529840 10.419481 43 H 11.021481 12.176269 12.282825 11.252750 9.998104 44 H 6.996993 8.149314 8.469591 7.717595 6.493425 45 H 5.341794 6.429240 6.724734 6.024284 4.851506 46 H 6.461689 7.448856 7.319267 6.159626 4.928141 47 H 6.817005 7.974598 8.117538 7.145101 5.828733 48 H 7.844167 8.946323 8.938194 7.824822 6.542731 26 27 28 29 30 26 C 0.000000 27 C 1.393748 0.000000 28 C 2.405791 1.385308 0.000000 29 C 2.825209 2.428903 1.384950 0.000000 30 C 2.443017 2.785968 2.380735 1.390395 0.000000 31 C 1.394881 2.378961 2.720501 2.394065 1.384309 32 H 5.559992 5.493029 6.270622 7.038095 7.091508 33 H 3.049762 3.543340 3.918166 3.899825 3.446134 34 H 3.196780 3.609152 4.993494 5.876992 5.634944 35 H 2.758452 4.040158 4.998692 5.055739 4.099502 36 H 7.296793 8.316139 9.604964 10.031208 9.209430 37 H 8.304708 9.118504 10.487323 11.129122 10.480223 38 H 10.013931 10.597535 11.981720 12.807454 12.337703 39 H 8.131922 8.174650 9.461981 10.592986 10.567273 40 H 5.898216 6.137586 7.480650 8.486255 8.320317 41 H 2.146033 1.081634 2.145996 3.402902 3.867496 42 H 3.908189 3.404875 2.147692 1.083162 2.162228 43 H 3.410122 3.868862 3.377272 2.162208 1.083386 44 H 2.752595 3.992812 4.928358 4.987619 4.058956 45 H 3.461360 4.469163 5.690082 6.121649 5.430964 46 H 3.332352 3.678383 4.770608 5.476041 5.248207 47 H 4.010172 4.743003 5.666718 5.989908 5.425465 48 H 2.668752 3.205904 3.956667 4.270875 3.875527 31 32 33 34 35 31 C 0.000000 32 H 6.400153 0.000000 33 H 2.984042 4.162707 0.000000 34 H 4.434782 5.024979 4.939585 0.000000 35 H 2.823860 7.125626 4.718123 3.490948 0.000000 36 H 7.845958 8.835193 8.537982 5.235581 5.212369 37 H 9.101566 8.414848 9.218705 5.622352 6.806305 38 H 10.991001 9.137092 10.837054 6.999225 8.928260 39 H 9.422488 7.413378 9.462715 4.995877 8.072173 40 H 7.124672 6.524317 7.562890 2.752263 5.623838 41 H 3.367018 5.154855 4.126228 3.169562 4.522651 42 H 3.386796 7.796577 4.661831 6.930407 6.063025 43 H 2.135601 7.884096 3.962072 6.556513 4.572195 44 H 2.821605 5.160995 2.696278 3.633669 2.562708 45 H 4.113828 4.605321 3.796740 2.539857 3.070229 46 H 4.258877 7.389708 6.180061 2.647963 3.061400 47 H 4.432642 8.586395 6.758270 3.889123 2.512504 48 H 3.076694 7.833409 5.640787 3.742986 2.474024 36 37 38 39 40 36 H 0.000000 37 H 2.336529 0.000000 38 H 4.726869 2.457377 0.000000 39 H 6.291903 4.957337 4.303469 0.000000 40 H 4.747541 4.298105 4.956555 2.472106 0.000000 41 H 8.219288 8.790188 10.065098 7.332732 5.455290 42 H 11.095132 12.212193 13.878820 11.571427 9.507687 43 H 9.719442 11.124114 13.085696 11.529124 9.238559 44 H 5.985915 7.000442 8.945552 8.242237 6.075808 45 H 4.836364 5.447533 7.241288 6.598802 4.561138 46 H 5.816709 6.899161 8.475786 6.380899 4.040832 47 H 5.393008 7.007386 8.908399 7.556147 5.157977 48 H 6.714294 8.125862 9.936816 8.085876 5.700329 41 42 43 44 45 41 H 0.000000 42 H 4.287893 0.000000 43 H 4.950474 2.518497 0.000000 44 H 4.475623 5.984567 4.538759 0.000000 45 H 4.538534 7.176816 6.087508 1.771952 0.000000 46 H 3.518025 6.435911 6.082630 4.762090 4.411319 47 H 4.911898 6.909355 6.005876 4.906943 4.852986 48 H 3.563951 5.172103 4.573698 4.424128 4.756244 46 47 48 46 H 0.000000 47 H 1.775961 0.000000 48 H 1.774633 1.771161 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2319109 0.0729740 0.0655470 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.4772859385 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4348298143 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-13308.chk" B after Tr= 0.000146 -0.000030 0.000046 Rot= 1.000000 0.000001 0.000001 -0.000003 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 6.11D-15 for 3662. Iteration 1 A*A^-1 deviation from orthogonality is 2.53D-15 for 3662 3592. Iteration 1 A^-1*A deviation from unit magnitude is 6.00D-15 for 1835. Iteration 1 A^-1*A deviation from orthogonality is 2.37D-15 for 3127 1507. Error on total polarization charges = 0.01037 SCF Done: E(RwB97XD) = -1794.99735037 A.U. after 5 cycles NFock= 5 Conv=0.90D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000543 0.000000872 0.000001400 2 9 0.000000458 0.000002058 0.000001755 3 9 -0.000000745 -0.000000764 -0.000000886 4 8 -0.000001176 -0.000001488 0.000000387 5 7 0.000000634 0.000000529 -0.000000705 6 7 0.000002560 0.000000374 -0.000002891 7 7 0.000002700 -0.000001343 0.000000155 8 7 0.000002609 -0.000000708 0.000000713 9 7 0.000000098 -0.000003318 -0.000001880 10 6 0.000003549 -0.000002697 0.000001182 11 6 0.000001036 -0.000001731 0.000000283 12 6 -0.000000324 -0.000000262 0.000000594 13 6 -0.000000812 0.000001038 0.000000857 14 6 -0.000001432 0.000000352 -0.000000599 15 6 -0.000000750 0.000001295 0.000001107 16 6 -0.000000056 0.000003047 -0.000000187 17 6 0.000000140 0.000001017 0.000000933 18 6 -0.000001442 0.000000993 0.000000661 19 6 -0.000000485 -0.000001923 -0.000001686 20 6 -0.000000452 -0.000000698 0.000000077 21 6 0.000000385 0.000001435 -0.000000335 22 6 0.000001045 -0.000001929 0.000000104 23 6 0.000000502 -0.000001856 -0.000000644 24 6 0.000000249 -0.000002548 -0.000000945 25 6 -0.000001960 -0.000001617 -0.000001485 26 6 0.000000314 0.000000280 0.000001938 27 6 -0.000000138 0.000000266 -0.000000824 28 6 -0.000002393 0.000000293 -0.000000628 29 6 -0.000000243 0.000000786 0.000001169 30 6 -0.000000054 0.000001269 -0.000000456 31 6 -0.000000874 0.000001652 0.000000872 32 1 0.000002579 -0.000002112 -0.000000634 33 1 0.000001067 -0.000000551 0.000000072 34 1 -0.000000277 0.000000048 -0.000002179 35 1 0.000000165 0.000002040 0.000000818 36 1 0.000000549 0.000001506 0.000001088 37 1 0.000000673 0.000000080 -0.000000288 38 1 0.000000874 -0.000001226 -0.000000978 39 1 -0.000001298 -0.000001929 -0.000001532 40 1 -0.000001188 -0.000000349 -0.000001157 41 1 -0.000001010 -0.000000833 -0.000000660 42 1 -0.000001127 0.000000670 0.000000650 43 1 0.000000126 0.000001845 0.000001234 44 1 0.000000547 0.000001291 0.000000942 45 1 0.000001371 0.000000032 0.000000239 46 1 -0.000002163 0.000000734 0.000000135 47 1 -0.000002367 0.000001928 0.000000914 48 1 -0.000002010 0.000002150 0.000001300 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003549 RMS 0.000001311 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000002073 RMS 0.000000554 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= -1.12D-08 DEPred=-1.16D-08 R= 9.68D-01 Trust test= 9.68D-01 RLast= 1.10D-03 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 ITU= 0 -1 0 0 0 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 ITU= -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 ITU= 0 -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 ITU= -1 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 -1 0 0 Eigenvalues --- 0.00000 0.00206 0.00341 0.00408 0.00441 Eigenvalues --- 0.00647 0.00878 0.00975 0.01140 0.01439 Eigenvalues --- 0.01569 0.01657 0.01797 0.01909 0.01963 Eigenvalues --- 0.01978 0.02021 0.02077 0.02152 0.02170 Eigenvalues --- 0.02184 0.02215 0.02234 0.02256 0.02319 Eigenvalues --- 0.02377 0.02475 0.02498 0.02686 0.02805 Eigenvalues --- 0.03007 0.03174 0.03695 0.04260 0.04508 Eigenvalues --- 0.04570 0.04871 0.05333 0.05377 0.05517 Eigenvalues --- 0.05566 0.05647 0.06485 0.06816 0.06867 Eigenvalues --- 0.07824 0.08196 0.08383 0.09169 0.10595 Eigenvalues --- 0.11996 0.13228 0.13791 0.13848 0.14355 Eigenvalues --- 0.14515 0.14937 0.14972 0.15582 0.15679 Eigenvalues --- 0.15732 0.15839 0.15966 0.16090 0.16484 Eigenvalues --- 0.17040 0.17590 0.18943 0.19881 0.20006 Eigenvalues --- 0.20973 0.21176 0.21619 0.21955 0.22149 Eigenvalues --- 0.22590 0.22780 0.23423 0.23997 0.24256 Eigenvalues --- 0.24675 0.24817 0.26330 0.27088 0.28021 Eigenvalues --- 0.28774 0.29419 0.30170 0.30450 0.30806 Eigenvalues --- 0.31555 0.32197 0.33102 0.33868 0.34376 Eigenvalues --- 0.34516 0.34602 0.34729 0.35144 0.35194 Eigenvalues --- 0.35373 0.35512 0.35583 0.35633 0.35716 Eigenvalues --- 0.35947 0.36131 0.36566 0.37145 0.37592 Eigenvalues --- 0.37696 0.38768 0.39339 0.40400 0.41140 Eigenvalues --- 0.42480 0.43147 0.43505 0.44140 0.44973 Eigenvalues --- 0.45511 0.45994 0.46834 0.47346 0.47902 Eigenvalues --- 0.48504 0.49129 0.49544 0.50243 0.50604 Eigenvalues --- 0.50972 0.53266 0.53485 0.55341 0.58383 Eigenvalues --- 0.59956 0.64420 1.25880 Eigenvalue 1 is 3.32D-06 Eigenvector: D73 D74 D29 D31 D34 1 -0.23216 -0.19049 0.18783 -0.18341 -0.18238 D2 D32 D35 D27 D62 1 0.17608 -0.17433 -0.17330 -0.16898 0.16025 En-DIIS/RFO-DIIS IScMMF= 0 using points: 167 166 165 164 163 RFO step: Lambda=-1.52333189D-10. DidBck=T Rises=F RFO-DIIS coefs: 0.06882 0.00430 0.00448 0.04676 0.87564 Iteration 1 RMS(Cart)= 0.00010356 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27539 0.00000 0.00000 0.00000 0.00000 3.27539 R2 3.24657 0.00000 0.00000 0.00000 0.00000 3.24657 R3 2.55986 0.00000 0.00000 0.00000 0.00000 2.55986 R4 2.54146 0.00000 0.00000 0.00000 0.00000 2.54146 R5 2.65406 0.00000 0.00000 0.00000 0.00000 2.65406 R6 1.84110 0.00000 0.00000 0.00000 0.00000 1.84110 R7 2.55558 0.00000 0.00000 0.00000 0.00000 2.55558 R8 2.54013 0.00000 0.00000 0.00000 0.00000 2.54013 R9 2.73568 0.00000 0.00000 0.00000 0.00000 2.73568 R10 2.49454 0.00000 0.00000 0.00000 0.00000 2.49454 R11 2.56897 0.00000 0.00000 0.00000 0.00000 2.56897 R12 2.49730 0.00000 0.00000 0.00000 0.00000 2.49730 R13 2.46222 0.00000 0.00000 0.00000 0.00001 2.46222 R14 2.60716 0.00000 0.00000 0.00000 0.00000 2.60716 R15 2.19181 0.00000 0.00000 0.00000 0.00000 2.19181 R16 2.04248 0.00000 0.00000 0.00000 0.00000 2.04248 R17 2.04180 0.00000 0.00000 0.00000 0.00000 2.04181 R18 2.93579 0.00000 0.00000 0.00000 0.00000 2.93579 R19 2.06050 0.00000 0.00000 0.00000 0.00000 2.06050 R20 2.06040 0.00000 0.00000 0.00000 0.00000 2.06040 R21 2.95523 0.00000 0.00000 0.00000 0.00000 2.95522 R22 2.88414 0.00000 0.00000 0.00000 0.00000 2.88413 R23 2.90171 0.00000 0.00000 0.00000 0.00000 2.90171 R24 2.84684 0.00000 0.00000 0.00000 0.00000 2.84684 R25 2.06379 0.00000 0.00000 0.00000 0.00000 2.06379 R26 2.06364 0.00000 0.00000 0.00000 0.00000 2.06364 R27 2.06424 0.00000 0.00000 0.00000 0.00000 2.06424 R28 2.06411 0.00000 0.00000 0.00000 0.00000 2.06410 R29 2.58135 0.00000 0.00000 0.00000 0.00000 2.58135 R30 2.04049 0.00000 0.00000 0.00000 0.00000 2.04049 R31 2.78674 0.00000 0.00000 0.00000 0.00000 2.78674 R32 2.71259 0.00000 0.00000 0.00000 0.00000 2.71259 R33 2.64609 0.00000 0.00000 0.00000 0.00000 2.64609 R34 2.64536 0.00000 0.00000 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0.00001 -3.13978 Item Value Threshold Converged? Maximum Force 0.000002 0.000002 NO RMS Force 0.000001 0.000001 YES Maximum Displacement 0.000541 0.000006 NO RMS Displacement 0.000104 0.000004 NO Predicted change in Energy=-3.803222D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992902 7.927710 6.677262 2 9 0 -2.007021 10.812341 2.835637 3 9 0 2.412033 9.469408 -0.000110 4 8 0 1.072982 8.393449 4.471224 5 7 0 1.117251 11.169716 5.084425 6 7 0 2.151756 10.906585 5.914745 7 7 0 2.699658 12.550860 4.462348 8 7 0 -0.511385 7.358207 6.486241 9 7 0 3.789800 4.281836 11.978565 10 6 0 3.071506 11.759353 5.503175 11 6 0 1.464075 12.145315 4.227259 12 6 0 -0.104890 10.396164 5.145304 13 6 0 -0.064487 9.169036 4.193435 14 6 0 -1.365202 8.319462 4.372173 15 6 0 -1.373771 7.104254 3.433553 16 6 0 -1.499386 7.859330 5.800374 17 6 0 -2.209263 7.235668 8.040549 18 6 0 -0.890946 7.007114 7.765341 19 6 0 2.997857 4.744205 11.268416 20 6 0 0.109687 6.428977 8.681401 21 6 0 -0.108404 6.398408 10.064223 22 6 0 0.832816 5.843551 10.916355 23 6 0 2.017516 5.316148 10.389612 24 6 0 2.251300 5.348948 9.010529 25 6 0 1.300617 5.902632 8.167340 26 6 0 0.062455 9.652383 2.751352 27 6 0 1.187978 9.325446 1.997135 28 6 0 1.313258 9.799656 0.701563 29 6 0 0.352943 10.600242 0.105794 30 6 0 -0.775597 10.932562 0.846845 31 6 0 -0.899266 10.457741 2.141281 32 1 0 4.042578 11.816690 5.974280 33 1 0 0.794615 12.524698 3.468759 34 1 0 0.904674 7.946545 5.320428 35 1 0 -2.219801 8.957055 4.135857 36 1 0 -2.757781 7.022045 8.945764 37 1 0 -1.011589 6.825505 10.485843 38 1 0 0.658219 5.825358 11.985907 39 1 0 3.170029 4.940481 8.605426 40 1 0 1.475447 5.924338 7.098189 41 1 0 1.961287 8.705425 2.430150 42 1 0 0.485448 10.953767 -0.909440 43 1 0 -1.558922 11.555834 0.432527 44 1 0 -0.946217 11.045190 4.900687 45 1 0 -0.210293 10.061473 6.177611 46 1 0 -0.494590 6.482345 3.614671 47 1 0 -2.270372 6.502893 3.599973 48 1 0 -1.365064 7.426660 2.389978 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.904196 0.000000 3 F 8.727969 5.419683 0.000000 4 O 4.649186 4.244125 4.789945 0.000000 5 N 5.471845 3.865985 5.515432 2.843524 0.000000 6 N 5.993549 5.175443 6.092514 3.092468 1.352357 7 N 7.660588 5.274606 5.430617 4.464328 2.190560 8 N 2.553184 5.243556 7.421340 2.764460 4.375516 9 N 9.348864 12.642933 13.126226 8.980348 10.105176 10 C 7.268907 5.814123 5.997074 4.048250 2.083780 11 C 6.607220 3.970131 5.092126 3.780076 1.344178 12 C 4.096434 3.020905 5.802504 2.419221 1.447659 13 C 4.035579 2.884008 4.879467 1.404470 2.488591 14 C 2.848914 2.997886 5.891243 2.441317 3.846274 15 C 3.717703 3.808991 5.631723 2.953876 5.045646 16 C 1.733262 4.215167 7.178939 2.944316 4.279956 17 C 1.718012 6.318591 9.539296 4.985345 5.939789 18 C 2.539612 6.326717 8.790608 4.078007 5.342978 19 C 8.191617 11.531818 12.233169 7.951349 9.114034 20 C 3.986079 7.607054 9.482280 4.744752 6.035563 21 C 4.704316 8.679861 10.820094 6.054544 7.004712 22 C 6.078630 9.902098 11.610770 6.935372 7.903186 23 C 6.760628 10.171901 11.196050 6.737154 7.951084 24 C 6.292519 9.279614 9.909371 5.591307 7.112081 25 C 4.975498 7.966980 8.981335 4.462876 6.105749 26 C 5.265213 2.373886 3.622780 2.358821 2.976259 27 C 6.429387 3.622425 2.346917 2.646310 3.596900 28 C 7.599748 4.074808 1.344884 4.030570 4.596189 29 C 7.843552 3.614756 2.351563 4.944226 5.069047 30 C 6.923824 2.342254 3.608204 4.795879 4.647170 31 C 5.599954 1.354619 4.065348 3.685064 3.638041 32 H 8.069468 6.888936 6.622819 4.774542 3.125373 33 H 6.765505 3.343975 4.897334 4.260239 2.133177 34 H 4.127039 4.781730 5.735797 0.974268 3.238783 35 H 2.848855 2.275507 6.230779 3.357460 4.114798 36 H 2.453898 7.229359 10.618155 6.047892 6.865056 37 H 4.432352 8.683973 11.343131 6.555878 7.251169 38 H 6.777336 10.756437 12.649884 7.952207 8.740900 39 H 7.114989 9.724764 9.754024 5.780331 7.444106 40 H 4.914959 7.361352 7.989403 3.627594 5.630057 41 H 6.571665 4.511206 2.587084 2.247754 3.718911 42 H 8.877725 4.500890 2.596523 5.987652 6.030939 43 H 7.363171 2.555095 4.506531 5.765298 5.380626 44 H 4.130837 2.333228 6.146441 3.360555 2.075371 45 H 3.541963 3.867922 6.737312 2.709401 2.045882 46 H 4.208338 4.652226 5.517032 2.615967 5.170073 47 H 3.467256 4.384621 6.609518 3.938439 5.954731 48 H 4.613210 3.474702 4.914448 3.348183 5.237594 6 7 8 9 10 6 N 0.000000 7 N 2.261259 0.000000 8 N 4.473245 6.431998 0.000000 9 N 9.129097 11.227587 7.624295 0.000000 10 C 1.320054 1.359439 5.759654 9.917655 0.000000 11 C 2.203399 1.321514 5.649943 11.283885 2.088244 12 C 2.438241 3.602032 3.345525 9.962283 3.475032 13 C 3.300563 4.376020 2.955635 9.967372 4.273127 14 C 4.630522 5.868216 2.474328 10.036617 5.726814 15 C 5.748337 6.878718 3.182312 10.375247 6.761196 16 C 4.757067 6.436827 1.302952 8.885043 6.015942 17 C 6.083844 8.071697 2.305142 7.760274 7.401926 18 C 5.280967 7.384803 1.379649 6.862054 6.588034 19 C 8.206864 10.361243 6.482051 1.159858 9.080514 20 C 5.645654 7.873107 2.463316 5.387462 6.876510 21 C 6.530709 8.781736 3.726334 4.831209 7.723646 22 C 7.238096 9.493540 4.871034 3.508704 8.325321 23 C 7.162084 9.377571 5.079532 2.595297 8.154940 24 C 6.362478 8.529626 4.247538 3.509267 7.353065 25 C 5.553213 7.738425 2.868474 4.832023 6.673456 26 C 3.993151 4.275923 4.420626 11.308286 4.589797 27 C 4.333190 4.331945 5.187479 11.482004 4.665180 28 C 5.394964 4.861557 6.538539 12.796499 5.476069 29 C 6.088800 5.318980 7.208881 13.881533 6.153524 30 C 5.852664 5.269549 6.681961 13.747371 6.096326 31 C 4.873317 4.766629 5.351284 12.526025 5.363167 32 H 2.099295 2.151366 6.393649 9.637913 1.080836 33 H 3.231558 2.148743 6.124007 12.220176 3.147830 34 H 3.266538 5.015774 1.926261 8.129258 4.389313 35 H 5.106429 6.101075 3.316520 10.930739 6.141691 36 H 6.955594 8.969530 3.347918 7.718642 8.262814 37 H 6.896152 9.101404 4.065808 5.634875 8.114278 38 H 8.056584 10.295815 5.827858 3.491320 9.113840 39 H 6.623522 8.677800 4.887652 3.492277 7.492041 40 H 5.165339 7.235824 2.525463 5.645539 6.256107 41 H 4.125989 4.411620 4.937709 10.681004 4.472421 42 H 7.024835 6.025740 8.283588 14.884022 6.961200 43 H 6.651718 5.946851 7.440756 14.657110 6.869771 44 H 3.262661 3.968827 4.036943 10.875163 4.124938 45 H 2.522417 4.196069 2.737436 9.113508 3.756044 46 H 5.645121 6.910041 3.002221 9.651578 6.643065 47 H 6.656267 7.875456 3.486566 10.576370 7.732284 48 H 6.074692 6.861058 4.184832 11.331529 6.938831 11 12 13 14 15 11 C 0.000000 12 C 2.522695 0.000000 13 C 3.346026 1.553554 0.000000 14 C 4.760564 2.549276 1.563836 0.000000 15 C 5.839147 3.921329 2.560268 1.535517 0.000000 16 C 5.443020 2.968040 2.521213 1.506481 2.487521 17 C 7.220750 4.774889 4.810224 3.917145 4.683987 18 C 6.668228 4.355242 4.256225 3.668891 4.359696 19 C 10.329899 8.891804 8.888894 8.909372 9.277179 20 C 7.372264 5.318702 5.261187 4.931396 5.495139 21 C 8.340850 6.338598 6.491876 6.137541 6.787132 22 C 9.211663 7.410169 7.553916 7.334012 7.902577 23 C 9.215119 7.603548 7.587627 7.528097 7.942601 24 C 8.348054 6.779822 6.569652 6.589187 6.879310 25 C 7.383906 5.594639 5.322107 5.229814 5.568213 26 C 3.218315 2.512413 1.526218 2.538099 3.003516 27 C 3.605738 3.567760 2.533154 3.629262 3.682329 28 C 4.237380 4.702531 3.806447 4.778965 4.684985 29 C 4.539641 5.064378 4.351024 5.133807 5.126154 30 C 4.232505 4.383414 3.849073 4.427626 4.658842 31 C 3.575555 3.107889 2.562997 3.125094 3.625051 32 H 3.131893 4.461679 5.200910 6.636372 7.615719 33 H 1.080477 2.854920 3.538881 4.813001 5.838180 34 H 4.374657 2.655282 1.924544 2.488090 3.075884 35 H 4.872813 2.750066 2.166478 1.092112 2.154500 36 H 8.144708 5.732888 5.869245 4.953817 5.683900 37 H 8.578997 6.487917 6.781116 6.303484 7.067084 38 H 10.039318 8.262473 8.510294 8.263397 8.882980 39 H 8.601643 7.243066 6.914364 7.064436 7.216391 40 H 6.851491 5.129177 4.619205 4.608370 4.789552 41 H 3.912757 3.807853 2.725412 3.871169 3.833168 42 H 5.363131 6.108956 5.433879 6.185460 6.094017 43 H 4.887329 5.066488 4.698358 5.102200 5.371871 44 H 2.733732 1.090368 2.190344 2.807930 4.226850 45 H 3.309046 1.090315 2.180518 2.761888 4.198652 46 H 6.023360 4.220508 2.781774 2.169510 1.092033 47 H 6.795331 4.715392 3.510904 2.171531 1.092348 48 H 5.800460 4.242382 2.824859 2.173980 1.092277 16 17 18 19 20 16 C 0.000000 17 C 2.431309 0.000000 18 C 2.226559 1.365992 0.000000 19 C 7.734900 6.613668 5.702199 0.000000 20 C 3.596573 2.537512 1.474677 4.227603 0.000000 21 C 4.716940 3.034776 2.503548 3.719587 1.400248 22 C 5.972921 4.411631 3.775463 2.453551 2.420880 23 C 6.316445 5.202722 4.266769 1.435438 2.792165 24 C 5.538479 4.939351 3.764800 2.453797 2.421011 25 C 4.155865 3.756637 2.486852 3.720114 1.399862 26 C 3.866642 6.243141 5.748609 10.259005 6.749670 27 C 4.882218 7.240944 6.555058 10.498575 7.364214 28 C 6.137891 8.534805 7.909094 11.834435 8.745734 29 C 6.585740 8.991418 8.551403 12.879941 9.539374 30 C 5.874187 8.214122 7.955377 12.694245 9.079992 31 C 4.527786 6.848299 6.598253 11.451491 7.747392 32 H 6.812070 8.021268 7.118959 8.896031 7.198859 33 H 5.697765 7.609098 7.193431 11.234990 8.049755 34 H 2.453051 4.195355 3.175591 7.072125 3.772420 35 H 2.120051 4.267306 4.329120 9.790069 5.699093 36 H 3.489711 1.079778 2.208777 6.611401 2.940066 37 H 4.822899 2.753564 2.729225 4.584745 2.161136 38 H 6.859528 5.077133 4.648617 2.675367 3.403676 39 H 6.179921 5.875691 4.633382 2.675759 3.403981 40 H 3.778644 4.023023 2.686506 4.593608 2.150935 41 H 4.904135 7.143546 6.283610 9.740672 6.905706 42 H 7.650929 10.059227 9.629245 13.898599 10.611275 43 H 6.517781 8.773185 8.654895 13.585986 9.854584 44 H 3.356358 5.095731 4.951298 9.788059 6.059550 45 H 2.579439 3.930851 3.509029 8.030060 4.423389 46 H 2.771823 4.805829 4.202445 8.590584 5.102916 47 H 2.697426 4.501046 4.416712 9.468487 5.611689 48 H 3.440355 5.716476 5.412516 10.249747 6.538521 21 22 23 24 25 21 C 0.000000 22 C 1.385601 0.000000 23 C 2.407634 1.399688 0.000000 24 C 2.789237 2.426706 1.399143 0.000000 25 C 2.414394 2.789160 2.407571 1.386121 0.000000 26 C 8.005974 9.042562 8.998234 7.904928 6.702731 27 C 8.679059 9.581347 9.337894 8.132089 7.056895 28 C 10.062257 10.964651 10.698416 9.472467 8.421686 29 C 10.818436 11.820517 11.681154 10.510668 9.378388 30 C 10.293869 11.396493 11.419719 10.343335 9.121431 31 C 8.937374 10.064431 10.147835 9.122083 7.867776 32 H 7.957139 8.390773 8.114991 7.366082 6.877786 33 H 9.046934 10.005292 10.067615 9.182839 8.135383 34 H 5.091821 5.978474 5.818421 4.709326 3.526934 35 H 6.793393 8.061484 8.385733 7.534693 6.162443 36 H 2.942629 4.261978 5.272403 5.281509 4.281311 37 H 1.084398 2.133402 3.385690 3.873399 3.401978 38 H 2.146851 1.083862 2.157578 3.408482 3.872996 39 H 3.873211 3.408591 2.157019 1.083982 2.147639 40 H 3.395686 3.872711 3.390752 2.142443 1.083568 41 H 8.239236 9.026597 8.651208 7.392661 6.419306 42 H 11.896438 12.887374 12.720006 11.529875 10.419521 43 H 11.021461 12.176257 12.282838 11.252792 9.998149 44 H 6.996900 8.149250 8.469588 7.717647 6.493473 45 H 5.341739 6.429202 6.724745 6.024347 4.851581 46 H 6.461649 7.448802 7.319188 6.159527 4.928045 47 H 6.817004 7.974582 8.117484 7.145014 5.828647 48 H 7.844139 8.946285 8.938135 7.824747 6.542662 26 27 28 29 30 26 C 0.000000 27 C 1.393748 0.000000 28 C 2.405792 1.385308 0.000000 29 C 2.825208 2.428901 1.384949 0.000000 30 C 2.443018 2.785968 2.380735 1.390394 0.000000 31 C 1.394882 2.378962 2.720501 2.394064 1.384310 32 H 5.559933 5.492969 6.270498 7.037917 7.091337 33 H 3.049741 3.543392 3.918190 3.899762 3.445996 34 H 3.196775 3.609142 4.993483 5.876983 5.634940 35 H 2.758446 4.040149 4.998686 5.055738 4.099506 36 H 7.296790 8.316136 9.604964 10.031210 9.209435 37 H 8.304647 9.118441 10.487260 11.129062 10.480167 38 H 10.013894 10.597492 11.981676 12.807412 12.337669 39 H 8.131987 8.174714 9.462041 10.593045 10.567335 40 H 5.898293 6.137665 7.480724 8.486324 8.320385 41 H 2.146034 1.081634 2.145995 3.402900 3.867496 42 H 3.908187 3.404873 2.147690 1.083161 2.162227 43 H 3.410123 3.868861 3.377271 2.162207 1.083386 44 H 2.752629 3.992859 4.928409 4.987664 4.058993 45 H 3.461357 4.469147 5.690067 6.121640 5.430969 46 H 3.332381 3.678408 4.770647 5.476094 5.248263 47 H 4.010178 4.743004 5.666731 5.989937 5.425499 48 H 2.668753 3.205891 3.956674 4.270909 3.875575 31 32 33 34 35 31 C 0.000000 32 H 6.400034 0.000000 33 H 2.983913 4.162712 0.000000 34 H 4.434781 5.025135 4.939663 0.000000 35 H 2.823863 7.125636 4.718029 3.490943 0.000000 36 H 7.845959 8.835339 8.537932 5.235584 5.212379 37 H 9.101509 8.414912 9.218603 5.622305 6.806292 38 H 10.990969 9.137265 10.837046 6.999199 8.928259 39 H 9.422552 7.413941 9.462995 4.995944 8.072185 40 H 7.124742 6.524810 7.563137 2.752369 5.623846 41 H 3.367019 5.154861 4.126339 3.169548 4.522637 42 H 3.386795 7.796371 4.661763 6.930397 6.063024 43 H 2.135601 7.883899 3.961885 6.556512 4.572206 44 H 2.821634 5.160996 2.696267 3.633673 2.562672 45 H 4.113839 4.605327 3.796735 2.539850 3.070280 46 H 4.258922 7.389782 6.180078 2.647910 3.061401 47 H 4.432667 8.586449 6.758217 3.889089 2.512497 48 H 3.076730 7.833401 5.640741 3.742930 2.474020 36 37 38 39 40 36 H 0.000000 37 H 2.336590 0.000000 38 H 4.726900 2.457386 0.000000 39 H 6.291872 4.957339 4.303469 0.000000 40 H 4.747495 4.298099 4.956556 2.472113 0.000000 41 H 8.219282 8.790124 10.065052 7.332796 5.455371 42 H 11.095136 12.212132 13.878776 11.571485 9.507754 43 H 9.719450 11.124062 13.085666 11.529186 9.238625 44 H 5.985826 7.000285 8.945457 8.242332 6.075903 45 H 4.836371 5.447424 7.241222 6.598895 4.561258 46 H 5.816688 6.899134 8.475741 6.380784 4.040707 47 H 5.393011 7.007412 8.908400 7.556034 5.157849 48 H 6.714291 8.125845 9.936785 8.085786 5.700239 41 42 43 44 45 41 H 0.000000 42 H 4.287890 0.000000 43 H 4.950474 2.518494 0.000000 44 H 4.475670 5.984614 4.538790 0.000000 45 H 4.538512 7.176806 6.087520 1.771953 0.000000 46 H 3.518026 6.435968 6.082692 4.762075 4.411309 47 H 4.911881 6.909388 6.005921 4.906904 4.853003 48 H 3.563911 5.172141 4.573759 4.424121 4.756248 46 47 48 46 H 0.000000 47 H 1.775962 0.000000 48 H 1.774635 1.771162 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2319115 0.0729730 0.0655469 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.4756706967 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4332144862 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-13308.chk" B after Tr= 0.000014 0.000027 -0.000035 Rot= 1.000000 -0.000001 0.000001 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 7.99D-15 for 3655. Iteration 1 A*A^-1 deviation from orthogonality is 2.38D-15 for 1331 711. Iteration 1 A^-1*A deviation from unit magnitude is 7.77D-15 for 3655. Iteration 1 A^-1*A deviation from orthogonality is 2.19D-15 for 3662 3555. Error on total polarization charges = 0.01037 SCF Done: E(RwB97XD) = -1794.99735037 A.U. after 5 cycles NFock= 5 Conv=0.35D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000194 0.000001326 0.000000958 2 9 0.000000505 0.000001880 0.000001360 3 9 -0.000001601 -0.000000427 -0.000000604 4 8 -0.000000316 -0.000000527 -0.000000185 5 7 0.000001873 0.000000197 0.000000018 6 7 0.000001402 -0.000001552 -0.000000358 7 7 0.000002106 -0.000001232 -0.000000879 8 7 -0.000001152 0.000000330 -0.000000487 9 7 0.000000200 -0.000003201 -0.000001679 10 6 0.000001340 -0.000001792 -0.000000887 11 6 0.000002316 -0.000000782 0.000000732 12 6 0.000001068 -0.000000116 0.000000442 13 6 -0.000000082 0.000000725 -0.000000102 14 6 -0.000000342 0.000001259 0.000001066 15 6 -0.000001590 0.000001455 0.000000736 16 6 0.000000522 0.000001339 0.000000825 17 6 -0.000000061 0.000001680 0.000001328 18 6 0.000000366 0.000000198 -0.000000226 19 6 -0.000000750 -0.000002226 -0.000002121 20 6 0.000000110 -0.000000350 -0.000000231 21 6 0.000000614 -0.000000392 0.000000102 22 6 0.000000292 -0.000000790 -0.000000641 23 6 0.000000511 -0.000001980 -0.000001095 24 6 -0.000000696 -0.000001677 -0.000001087 25 6 -0.000000680 -0.000001050 -0.000000640 26 6 -0.000000294 0.000000434 0.000000793 27 6 -0.000000815 -0.000000065 -0.000000048 28 6 -0.000001188 -0.000000039 -0.000000519 29 6 -0.000000690 0.000000696 0.000000167 30 6 -0.000000208 0.000001432 0.000000641 31 6 -0.000000452 0.000001214 0.000000945 32 1 0.000002485 -0.000002326 -0.000000913 33 1 0.000001732 0.000000084 0.000000347 34 1 -0.000000508 -0.000000141 -0.000000415 35 1 -0.000000384 0.000001741 0.000001072 36 1 0.000000337 0.000001470 0.000001258 37 1 0.000000801 0.000000089 0.000000343 38 1 0.000000805 -0.000001167 -0.000000607 39 1 -0.000001130 -0.000002195 -0.000001657 40 1 -0.000000973 -0.000000973 -0.000000873 41 1 -0.000000992 -0.000000570 -0.000000554 42 1 -0.000001023 0.000000831 0.000000319 43 1 -0.000000106 0.000001895 0.000001169 44 1 0.000001291 0.000001078 0.000000757 45 1 0.000001385 0.000000143 0.000000349 46 1 -0.000002216 0.000000845 -0.000000013 47 1 -0.000002109 0.000001752 0.000000662 48 1 -0.000001895 0.000001475 0.000000431 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003201 RMS 0.000001107 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000000846 RMS 0.000000155 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= -5.14D-10 DEPred=-3.80D-10 R= 1.35D+00 Trust test= 1.35D+00 RLast= 3.31D-04 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 0 0 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 ITU= -1 0 -1 0 0 0 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 ITU= -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 ITU= -1 0 -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 -1 -1 0 ITU= -1 -1 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 -1 0 Eigenvalues --- 0.00002 0.00216 0.00341 0.00414 0.00597 Eigenvalues --- 0.00826 0.00885 0.00999 0.01313 0.01535 Eigenvalues --- 0.01558 0.01675 0.01801 0.01981 0.02003 Eigenvalues --- 0.02021 0.02042 0.02089 0.02143 0.02178 Eigenvalues --- 0.02191 0.02236 0.02244 0.02273 0.02353 Eigenvalues --- 0.02402 0.02539 0.02642 0.02815 0.02863 Eigenvalues --- 0.03051 0.03519 0.03813 0.03942 0.04362 Eigenvalues --- 0.04748 0.05094 0.05251 0.05321 0.05430 Eigenvalues --- 0.05497 0.05704 0.06014 0.06664 0.07274 Eigenvalues --- 0.07826 0.08173 0.08549 0.08816 0.10424 Eigenvalues --- 0.12427 0.13555 0.13854 0.14158 0.14349 Eigenvalues --- 0.14438 0.14900 0.15061 0.15476 0.15603 Eigenvalues --- 0.15704 0.15893 0.15975 0.16080 0.16441 Eigenvalues --- 0.17464 0.18464 0.18892 0.19467 0.20356 Eigenvalues --- 0.21102 0.21434 0.21904 0.22006 0.22163 Eigenvalues --- 0.22496 0.23400 0.23899 0.24184 0.24367 Eigenvalues --- 0.24811 0.24879 0.26236 0.26710 0.27921 Eigenvalues --- 0.28653 0.29467 0.29899 0.30464 0.31058 Eigenvalues --- 0.31673 0.32361 0.33115 0.34020 0.34215 Eigenvalues --- 0.34535 0.34585 0.34873 0.34999 0.35309 Eigenvalues --- 0.35406 0.35518 0.35595 0.35624 0.35761 Eigenvalues --- 0.35927 0.36238 0.36426 0.36675 0.37191 Eigenvalues --- 0.37890 0.38814 0.39512 0.40259 0.41017 Eigenvalues --- 0.42701 0.43229 0.43820 0.44269 0.44850 Eigenvalues --- 0.44941 0.46033 0.47180 0.47559 0.47772 Eigenvalues --- 0.48514 0.49143 0.49393 0.50684 0.51386 Eigenvalues --- 0.51898 0.53435 0.54789 0.55232 0.58567 Eigenvalues --- 0.60551 0.64825 1.26215 Eigenvalue 1 is 2.23D-05 Eigenvector: D19 D18 D68 D16 D66 1 0.23949 0.18341 0.17790 0.17672 0.16966 D64 D17 D45 D39 D55 1 0.16824 0.16309 -0.15928 -0.15266 0.14970 En-DIIS/RFO-DIIS IScMMF= 0 using points: 168 167 166 165 164 RFO step: Lambda=-1.21406129D-11. DidBck=T Rises=F RFO-DIIS coefs: 0.35641 0.03875 0.00387 0.00182 0.59915 Iteration 1 RMS(Cart)= 0.00002379 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27539 0.00000 0.00000 0.00000 0.00000 3.27539 R2 3.24657 0.00000 0.00000 0.00000 0.00000 3.24657 R3 2.55986 0.00000 0.00000 0.00000 0.00000 2.55986 R4 2.54146 0.00000 0.00000 0.00000 0.00000 2.54146 R5 2.65406 0.00000 0.00000 0.00000 0.00000 2.65406 R6 1.84110 0.00000 0.00000 0.00000 0.00000 1.84110 R7 2.55558 0.00000 0.00000 0.00000 0.00000 2.55558 R8 2.54013 0.00000 0.00000 0.00000 0.00000 2.54013 R9 2.73568 0.00000 0.00000 0.00000 0.00000 2.73568 R10 2.49454 0.00000 0.00000 0.00000 0.00000 2.49454 R11 2.56897 0.00000 0.00000 0.00000 0.00000 2.56897 R12 2.49730 0.00000 0.00000 0.00000 0.00000 2.49730 R13 2.46222 0.00000 0.00000 0.00000 0.00000 2.46222 R14 2.60716 0.00000 0.00000 0.00000 0.00000 2.60716 R15 2.19181 0.00000 0.00000 0.00000 0.00000 2.19182 R16 2.04248 0.00000 0.00000 0.00000 0.00000 2.04248 R17 2.04181 0.00000 0.00000 0.00000 0.00000 2.04181 R18 2.93579 0.00000 0.00000 0.00000 0.00000 2.93579 R19 2.06050 0.00000 0.00000 0.00000 0.00000 2.06050 R20 2.06040 0.00000 0.00000 0.00000 0.00000 2.06040 R21 2.95522 0.00000 0.00000 0.00000 0.00000 2.95522 R22 2.88413 0.00000 0.00000 0.00000 0.00000 2.88413 R23 2.90171 0.00000 0.00000 0.00000 0.00000 2.90171 R24 2.84684 0.00000 0.00000 0.00000 0.00000 2.84683 R25 2.06379 0.00000 0.00000 0.00000 0.00000 2.06379 R26 2.06364 0.00000 0.00000 0.00000 0.00000 2.06364 R27 2.06424 0.00000 0.00000 0.00000 0.00000 2.06424 R28 2.06410 0.00000 0.00000 0.00000 0.00000 2.06410 R29 2.58135 0.00000 0.00000 0.00000 0.00000 2.58135 R30 2.04049 0.00000 0.00000 0.00000 0.00000 2.04049 R31 2.78674 0.00000 0.00000 0.00000 0.00000 2.78674 R32 2.71259 0.00000 0.00000 0.00000 0.00000 2.71258 R33 2.64609 0.00000 0.00000 0.00000 0.00000 2.64609 R34 2.64536 0.00000 0.00000 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2.04344 D51 -1.06625 0.00000 0.00000 0.00000 0.00000 -1.06626 D52 -2.13105 0.00000 0.00000 0.00000 0.00000 -2.13105 D53 1.04244 0.00000 0.00000 0.00000 0.00000 1.04244 D54 1.00703 0.00000 0.00001 0.00000 0.00001 1.00704 D55 3.10350 0.00000 0.00001 0.00000 0.00001 3.10351 D56 -1.08917 0.00000 0.00001 0.00000 0.00001 -1.08917 D57 -1.13156 0.00000 0.00001 0.00000 0.00001 -1.13155 D58 0.96491 0.00000 0.00001 0.00000 0.00001 0.96492 D59 3.05542 0.00000 0.00001 0.00000 0.00001 3.05543 D60 3.08500 0.00000 0.00001 0.00000 0.00001 3.08500 D61 -1.10172 0.00000 0.00001 0.00000 0.00001 -1.10171 D62 0.98879 0.00000 0.00001 0.00000 0.00001 0.98880 D63 2.36968 0.00000 0.00000 0.00002 0.00002 2.36970 D64 -0.78750 0.00000 0.00000 0.00001 0.00001 -0.78749 D65 -1.76457 0.00000 0.00000 0.00002 0.00002 -1.76455 D66 1.36143 0.00000 0.00001 0.00001 0.00001 1.36145 D67 0.30965 0.00000 0.00000 0.00002 0.00002 0.30967 D68 -2.84753 0.00000 0.00000 0.00001 0.00001 -2.84752 D69 -0.01466 0.00000 0.00000 0.00000 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0.00000 0.00000 0.00000 0.01590 D89 3.13798 0.00000 0.00000 0.00000 0.00000 3.13798 D90 0.00040 0.00000 0.00000 0.00000 0.00000 0.00040 D91 0.00603 0.00000 0.00000 0.00000 0.00000 0.00603 D92 -3.13154 0.00000 0.00000 0.00000 0.00000 -3.13154 D93 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D94 0.00317 0.00000 0.00000 0.00000 0.00000 0.00317 D95 -0.00402 0.00000 0.00000 0.00000 0.00000 -0.00402 D96 3.14074 0.00000 0.00000 0.00000 0.00000 3.14074 D97 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00002 D98 -3.13507 0.00000 0.00000 0.00000 0.00000 -3.13507 D99 3.13841 0.00000 0.00000 0.00000 0.00000 3.13841 D100 0.00335 0.00000 0.00000 0.00000 0.00000 0.00335 D101 -3.10965 0.00000 0.00000 0.00000 0.00000 -3.10965 D102 0.02720 0.00000 0.00000 0.00000 0.00000 0.02720 D103 0.00176 0.00000 0.00000 0.00000 0.00000 0.00176 D104 3.13861 0.00000 0.00000 0.00000 0.00000 3.13861 D105 -0.02215 0.00000 0.00000 0.00000 0.00001 -0.02214 D106 3.10871 0.00000 0.00000 0.00000 0.00000 3.10872 D107 -3.13280 0.00000 0.00000 0.00000 0.00000 -3.13280 D108 -0.00194 0.00000 0.00000 0.00000 0.00000 -0.00194 D109 3.13917 0.00000 0.00000 0.00000 0.00000 3.13917 D110 -0.00043 0.00000 0.00000 0.00000 0.00000 -0.00043 D111 0.00235 0.00000 0.00000 0.00000 0.00000 0.00235 D112 -3.13725 0.00000 0.00000 0.00000 0.00000 -3.13725 D113 -3.14043 0.00000 0.00000 0.00000 0.00000 -3.14043 D114 0.00062 0.00000 0.00000 0.00000 0.00000 0.00062 D115 -0.00083 0.00000 0.00000 0.00000 0.00000 -0.00083 D116 3.14022 0.00000 0.00000 0.00000 0.00000 3.14022 D117 0.00069 0.00000 0.00000 0.00000 0.00000 0.00069 D118 3.14116 0.00000 0.00000 0.00000 0.00000 3.14116 D119 -3.14036 0.00000 0.00000 0.00000 0.00000 -3.14035 D120 0.00012 0.00000 0.00000 0.00000 0.00000 0.00012 D121 3.13176 0.00000 0.00000 0.00000 0.00000 3.13176 D122 0.00072 0.00000 0.00000 0.00000 0.00000 0.00072 D123 -0.00873 0.00000 0.00000 0.00000 0.00000 -0.00873 D124 -3.13978 0.00000 0.00000 0.00000 0.00000 -3.13978 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000119 0.000006 NO RMS Displacement 0.000024 0.000004 NO Predicted change in Energy=-2.449131D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992911 7.927672 6.677241 2 9 0 -2.007022 10.812346 2.835658 3 9 0 2.412016 9.469431 -0.000123 4 8 0 1.072981 8.393435 4.471210 5 7 0 1.117263 11.169694 5.084437 6 7 0 2.151767 10.906546 5.914751 7 7 0 2.699684 12.550825 4.462364 8 7 0 -0.511387 7.358198 6.486231 9 7 0 3.789804 4.281899 11.978591 10 6 0 3.071525 11.759307 5.503185 11 6 0 1.464095 12.145297 4.227277 12 6 0 -0.104882 10.396149 5.145309 13 6 0 -0.064486 9.169028 4.193431 14 6 0 -1.365203 8.319456 4.372165 15 6 0 -1.373777 7.104253 3.433538 16 6 0 -1.499389 7.859316 5.800362 17 6 0 -2.209270 7.235645 8.040534 18 6 0 -0.890950 7.007102 7.765330 19 6 0 2.997862 4.744255 11.268431 20 6 0 0.109685 6.428979 8.681395 21 6 0 -0.108408 6.398421 10.064218 22 6 0 0.832815 5.843580 10.916356 23 6 0 2.017521 5.316180 10.389619 24 6 0 2.251305 5.348967 9.010536 25 6 0 1.300620 5.902637 8.167341 26 6 0 0.062453 9.652387 2.751352 27 6 0 1.187972 9.325454 1.997127 28 6 0 1.313245 9.799673 0.701557 29 6 0 0.352928 10.600264 0.105799 30 6 0 -0.775608 10.932580 0.846859 31 6 0 -0.899272 10.457749 2.141292 32 1 0 4.042599 11.816629 5.974287 33 1 0 0.794636 12.524693 3.468783 34 1 0 0.904677 7.946534 5.320416 35 1 0 -2.219802 8.957052 4.135853 36 1 0 -2.757791 7.022016 8.945746 37 1 0 -1.011597 6.825514 10.485834 38 1 0 0.658217 5.825396 11.985908 39 1 0 3.170037 4.940504 8.605437 40 1 0 1.475451 5.924332 7.098190 41 1 0 1.961282 8.705431 2.430135 42 1 0 0.485428 10.953798 -0.909433 43 1 0 -1.558934 11.555856 0.432549 44 1 0 -0.946204 11.045183 4.900695 45 1 0 -0.210288 10.061449 6.177613 46 1 0 -0.494602 6.482336 3.614657 47 1 0 -2.270383 6.502897 3.599952 48 1 0 -1.365064 7.426663 2.389965 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.904190 0.000000 3 F 8.727969 5.419683 0.000000 4 O 4.649192 4.244123 4.789947 0.000000 5 N 5.471861 3.865988 5.515435 2.843522 0.000000 6 N 5.993562 5.175443 6.092517 3.092461 1.352356 7 N 7.660604 5.274615 5.430610 4.464317 2.190560 8 N 2.553184 5.243543 7.421346 2.764462 4.375503 9 N 9.348861 12.642909 13.126247 8.980347 10.105125 10 C 7.268921 5.814127 5.997072 4.048239 2.083778 11 C 6.607237 3.970141 5.092123 3.780071 1.344179 12 C 4.096450 3.020901 5.802504 2.419222 1.447658 13 C 4.035586 2.884006 4.879466 1.404470 2.488591 14 C 2.848912 2.997880 5.891242 2.441317 3.846275 15 C 3.717690 3.808991 5.631725 2.953876 5.045648 16 C 1.733262 4.215157 7.178940 2.944319 4.279955 17 C 1.718011 6.318578 9.539300 4.985351 5.939788 18 C 2.539611 6.326703 8.790615 4.078011 5.342966 19 C 8.191614 11.531793 12.233185 7.951346 9.113984 20 C 3.986078 7.607036 9.482290 4.744754 6.035537 21 C 4.704315 8.679836 10.820101 6.054544 7.004680 22 C 6.078628 9.902070 11.610778 6.935369 7.903143 23 C 6.760626 10.171878 11.196064 6.737152 7.951040 24 C 6.292518 9.279600 9.909390 5.591307 7.112044 25 C 4.975497 7.966969 8.981352 4.462878 6.105719 26 C 5.265215 2.373886 3.622780 2.358821 2.976261 27 C 6.429388 3.622425 2.346917 2.646312 3.596901 28 C 7.599747 4.074808 1.344884 4.030572 4.596194 29 C 7.843547 3.614757 2.351563 4.944227 5.069053 30 C 6.923818 2.342254 3.608203 4.795879 4.647177 31 C 5.599950 1.354619 4.065348 3.685063 3.638046 32 H 8.069481 6.888939 6.622817 4.774528 3.125372 33 H 6.765524 3.343989 4.897330 4.260237 2.133178 34 H 4.127047 4.781725 5.735801 0.974268 3.238771 35 H 2.848855 2.275500 6.230775 3.357461 4.114802 36 H 2.453897 7.229346 10.618160 6.047899 6.865056 37 H 4.432352 8.683945 11.343135 6.555878 7.251140 38 H 6.777333 10.756405 12.649890 7.952203 8.740855 39 H 7.114987 9.724753 9.754047 5.780330 7.444067 40 H 4.914960 7.361351 7.989426 3.627600 5.630038 41 H 6.571670 4.511205 2.587085 2.247756 3.718908 42 H 8.877719 4.500891 2.596523 5.987653 6.030945 43 H 7.363164 2.555097 4.506531 5.765298 5.380633 44 H 4.130858 2.333223 6.146434 3.360555 2.075370 45 H 3.541980 3.867915 6.737313 2.709403 2.045882 46 H 4.208321 4.652230 5.517046 2.615970 5.170076 47 H 3.467237 4.384616 6.609518 3.938441 5.954732 48 H 4.613202 3.474709 4.914443 3.348178 5.237595 6 7 8 9 10 6 N 0.000000 7 N 2.261260 0.000000 8 N 4.473226 6.431982 0.000000 9 N 9.129034 11.227519 7.624295 0.000000 10 C 1.320054 1.359439 5.759635 9.917582 0.000000 11 C 2.203398 1.321514 5.649931 11.283830 2.088243 12 C 2.438239 3.602032 3.345514 9.962248 3.475030 13 C 3.300558 4.376015 2.955632 9.967362 4.273121 14 C 4.630517 5.868214 2.474327 10.036617 5.726809 15 C 5.748331 6.878715 3.182317 10.375268 6.761189 16 C 4.757061 6.436825 1.302952 8.885043 6.015937 17 C 6.083840 8.071696 2.305143 7.760270 7.401922 18 C 5.280950 7.384789 1.379649 6.862052 6.588017 19 C 8.206802 10.361178 6.482049 1.159859 9.080443 20 C 5.645620 7.873076 2.463316 5.387460 6.876475 21 C 6.530670 8.781698 3.726332 4.831205 7.723606 22 C 7.238045 9.493489 4.871032 3.508699 8.325266 23 C 7.162028 9.377515 5.079532 2.595295 8.154878 24 C 6.362426 8.529576 4.247539 3.509268 7.353008 25 C 5.553172 7.738388 2.868477 4.832024 6.673411 26 C 3.993149 4.275920 4.420624 11.308281 4.589794 27 C 4.333189 4.331937 5.187482 11.482012 4.665174 28 C 5.394968 4.861555 6.538542 12.796510 5.476070 29 C 6.088806 5.318986 7.208879 13.881536 6.153530 30 C 5.852669 5.269559 6.681956 13.747364 6.096334 31 C 4.873320 4.766637 5.351277 12.526013 5.363171 32 H 2.099295 2.151366 6.393628 9.637828 1.080837 33 H 3.231558 2.148743 6.123999 12.220127 3.147829 34 H 3.266518 5.015755 1.926266 8.129256 4.389290 35 H 5.106429 6.101078 3.316518 10.930734 6.141691 36 H 6.955592 8.969531 3.347920 7.718639 8.262813 37 H 6.896121 9.101372 4.065807 5.634869 8.114245 38 H 8.056532 10.295761 5.827855 3.491313 9.113783 39 H 6.623468 8.677746 4.887654 3.492283 7.491979 40 H 5.165306 7.235796 2.525468 5.645540 6.256071 41 H 4.125984 4.411604 4.937717 10.681018 4.472408 42 H 7.024842 6.025747 8.283588 14.884028 6.961207 43 H 6.651725 5.946865 7.440750 14.657098 6.869781 44 H 3.262661 3.968828 4.036935 10.875127 4.124938 45 H 2.522417 4.196071 2.737421 9.113467 3.756045 46 H 5.645115 6.910038 3.002224 9.651603 6.643057 47 H 6.656263 7.875453 3.486576 10.576403 7.732278 48 H 6.074685 6.861053 4.184836 11.331547 6.938823 11 12 13 14 15 11 C 0.000000 12 C 2.522695 0.000000 13 C 3.346024 1.553554 0.000000 14 C 4.760565 2.549278 1.563837 0.000000 15 C 5.839150 3.921331 2.560269 1.535517 0.000000 16 C 5.443020 2.968041 2.521214 1.506480 2.487520 17 C 7.220750 4.774889 4.810226 3.917145 4.683986 18 C 6.668216 4.355233 4.256223 3.668891 4.359700 19 C 10.329846 8.891769 8.888882 8.909371 9.277196 20 C 7.372237 5.318683 5.261181 4.931396 5.495149 21 C 8.340817 6.338573 6.491867 6.137538 6.787140 22 C 9.211618 7.410138 7.553904 7.334009 7.902588 23 C 9.215073 7.603516 7.587617 7.528097 7.942617 24 C 8.348015 6.779797 6.569646 6.589190 6.879328 25 C 7.383876 5.594620 5.322104 5.229818 5.568229 26 C 3.218315 2.512412 1.526218 2.538098 3.003519 27 C 3.605735 3.567759 2.533154 3.629261 3.682332 28 C 4.237382 4.702531 3.806447 4.778963 4.684987 29 C 4.539648 5.064377 4.351023 5.133803 5.126154 30 C 4.232515 4.383413 3.849072 4.427620 4.658841 31 C 3.575564 3.107888 2.562995 3.125089 3.625051 32 H 3.131892 4.461677 5.200902 6.636365 7.615709 33 H 1.080477 2.854920 3.538882 4.813006 5.838187 34 H 4.374644 2.655275 1.924542 2.488093 3.075890 35 H 4.872819 2.750071 2.166480 1.092112 2.154499 36 H 8.144709 5.732890 5.869247 4.953817 5.683898 37 H 8.578967 6.487894 6.781107 6.303479 7.067089 38 H 10.039269 8.262439 8.510280 8.263392 8.882989 39 H 8.601602 7.243042 6.914359 7.064440 7.216412 40 H 6.851472 5.129166 4.619208 4.608378 4.789571 41 H 3.912747 3.807852 2.725412 3.871171 3.833173 42 H 5.363138 6.108956 5.433878 6.185456 6.094017 43 H 4.887342 5.066487 4.698357 5.102195 5.371870 44 H 2.733732 1.090368 2.190344 2.807934 4.226854 45 H 3.309047 1.090315 2.180516 2.761886 4.198650 46 H 6.023364 4.220511 2.781779 2.169510 1.092032 47 H 6.795332 4.715394 3.510906 2.171532 1.092348 48 H 5.800462 4.242385 2.824859 2.173981 1.092277 16 17 18 19 20 16 C 0.000000 17 C 2.431310 0.000000 18 C 2.226559 1.365993 0.000000 19 C 7.734898 6.613665 5.702197 0.000000 20 C 3.596573 2.537512 1.474677 4.227601 0.000000 21 C 4.716938 3.034775 2.503548 3.719584 1.400249 22 C 5.972919 4.411630 3.775462 2.453548 2.420879 23 C 6.316444 5.202721 4.266768 1.435437 2.792165 24 C 5.538481 4.939351 3.764800 2.453796 2.421011 25 C 4.155867 3.756637 2.486853 3.720112 1.399862 26 C 3.866641 6.243141 5.748607 10.258997 6.749667 27 C 4.882219 7.240947 6.555062 10.498579 7.364218 28 C 6.137891 8.534807 7.909097 11.834442 8.745739 29 C 6.585736 8.991415 8.551401 12.879941 9.539373 30 C 5.874181 8.214114 7.955371 12.694235 9.079985 31 C 4.527780 6.848292 6.598245 11.451478 7.747382 32 H 6.812063 8.021263 7.118939 8.895949 7.198821 33 H 5.697767 7.609099 7.193423 11.234942 8.049734 34 H 2.453057 4.195363 3.175597 7.072121 3.772422 35 H 2.120050 4.267305 4.329117 9.790064 5.699089 36 H 3.489712 1.079779 2.208778 6.611399 2.940067 37 H 4.822897 2.753565 2.729225 4.584742 2.161137 38 H 6.859524 5.077131 4.648615 2.675365 3.403675 39 H 6.179923 5.875690 4.633381 2.675760 3.403980 40 H 3.778650 4.023024 2.686507 4.593607 2.150935 41 H 4.904140 7.143554 6.283619 9.740683 6.905715 42 H 7.650926 10.059223 9.629244 13.898601 10.611275 43 H 6.517773 8.773175 8.654886 13.585972 9.854574 44 H 3.356361 5.095733 4.951291 9.788024 6.059532 45 H 2.579436 3.930849 3.509015 8.030019 4.423364 46 H 2.771818 4.805824 4.202446 8.590604 5.102925 47 H 2.697426 4.501047 4.416722 9.468516 5.611707 48 H 3.440355 5.716476 5.412519 10.249761 6.538528 21 22 23 24 25 21 C 0.000000 22 C 1.385600 0.000000 23 C 2.407634 1.399689 0.000000 24 C 2.789237 2.426706 1.399142 0.000000 25 C 2.414395 2.789159 2.407570 1.386120 0.000000 26 C 8.005966 9.042552 8.998227 7.904927 6.702733 27 C 8.679059 9.581347 9.337898 8.132099 7.056905 28 C 10.062257 10.964652 10.698423 9.472479 8.421697 29 C 10.818430 11.820510 11.681154 10.510675 9.378395 30 C 10.293855 11.396478 11.419710 10.343334 9.121432 31 C 8.937358 10.064414 10.147823 9.122078 7.867772 32 H 7.957096 8.390713 8.114920 7.366016 6.877735 33 H 9.046903 10.005252 10.067575 9.182807 8.135361 34 H 5.091822 5.978471 5.818419 4.709325 3.526935 35 H 6.793386 8.061476 8.385728 7.534693 6.162444 36 H 2.942631 4.261979 5.272404 5.281508 4.281311 37 H 1.084398 2.133401 3.385690 3.873399 3.401978 38 H 2.146850 1.083862 2.157578 3.408482 3.872996 39 H 3.873211 3.408591 2.157019 1.083981 2.147638 40 H 3.395687 3.872711 3.390750 2.142443 1.083569 41 H 8.239244 9.026604 8.651218 7.392675 6.419320 42 H 11.896433 12.887369 12.720008 11.529884 10.419529 43 H 11.021443 12.176237 12.282826 11.252789 9.998147 44 H 6.996875 8.149217 8.469558 7.717624 6.493456 45 H 5.341709 6.429165 6.724708 6.024316 4.851555 46 H 6.461657 7.448815 7.319206 6.159548 4.928063 47 H 6.817022 7.974604 8.117511 7.145043 5.828673 48 H 7.844146 8.946293 8.938147 7.824762 6.542676 26 27 28 29 30 26 C 0.000000 27 C 1.393748 0.000000 28 C 2.405792 1.385308 0.000000 29 C 2.825208 2.428901 1.384949 0.000000 30 C 2.443018 2.785968 2.380735 1.390395 0.000000 31 C 1.394882 2.378962 2.720502 2.394065 1.384310 32 H 5.559929 5.492963 6.270499 7.037923 7.091345 33 H 3.049744 3.543389 3.918191 3.899768 3.446009 34 H 3.196774 3.609145 4.993487 5.876984 5.634939 35 H 2.758445 4.040147 4.998681 5.055731 4.099498 36 H 7.296790 8.316140 9.604966 10.031206 9.209427 37 H 8.304637 9.118439 10.487258 11.129051 10.480149 38 H 10.013881 10.597489 11.981673 12.807402 12.337649 39 H 8.131988 8.174725 9.462057 10.593056 10.567338 40 H 5.898301 6.137680 7.480741 8.486338 8.320394 41 H 2.146034 1.081634 2.145996 3.402900 3.867496 42 H 3.908187 3.404873 2.147690 1.083161 2.162227 43 H 3.410123 3.868862 3.377271 2.162207 1.083386 44 H 2.752625 3.992854 4.928404 4.987658 4.058987 45 H 3.461355 4.469147 5.690067 6.121639 5.430966 46 H 3.332391 3.678420 4.770659 5.476105 5.248270 47 H 4.010179 4.743005 5.666729 5.989932 5.425492 48 H 2.668755 3.205888 3.956670 4.270907 3.875576 31 32 33 34 35 31 C 0.000000 32 H 6.400038 0.000000 33 H 2.983925 4.162712 0.000000 34 H 4.434779 5.025110 4.939655 0.000000 35 H 2.823856 7.125635 4.718038 3.490946 0.000000 36 H 7.845952 8.835338 8.537934 5.235592 5.212377 37 H 9.101490 8.414878 9.218574 5.622307 6.806282 38 H 10.990947 9.137204 10.837001 6.999196 8.928249 39 H 9.422550 7.413866 9.462963 4.995942 8.072187 40 H 7.124747 6.524765 7.563126 2.752374 5.623853 41 H 3.367019 5.154846 4.126331 3.169553 4.522637 42 H 3.386795 7.796379 4.661769 6.930398 6.063017 43 H 2.135602 7.883910 3.961900 6.556510 4.572197 44 H 2.821629 5.160997 2.696266 3.633669 2.562679 45 H 4.113835 4.605328 3.796736 2.539843 3.070281 46 H 4.258929 7.389771 6.180088 2.647918 3.061401 47 H 4.432662 8.586440 6.758223 3.889099 2.512493 48 H 3.076733 7.833389 5.640750 3.742931 2.474023 36 37 38 39 40 36 H 0.000000 37 H 2.336595 0.000000 38 H 4.726901 2.457384 0.000000 39 H 6.291871 4.957339 4.303470 0.000000 40 H 4.747495 4.298100 4.956555 2.472111 0.000000 41 H 8.219290 8.790130 10.065057 7.332812 5.455391 42 H 11.095131 12.212121 13.878767 11.571499 9.507770 43 H 9.719439 11.124039 13.085642 11.529187 9.238632 44 H 5.985829 7.000260 8.945422 8.242309 6.075896 45 H 4.836371 5.447397 7.241183 6.598864 4.561241 46 H 5.816682 6.899139 8.475753 6.380807 4.040727 47 H 5.393011 7.007424 8.908421 7.556066 5.157876 48 H 6.714291 8.125848 9.936792 8.085804 5.700255 41 42 43 44 45 41 H 0.000000 42 H 4.287891 0.000000 43 H 4.950474 2.518493 0.000000 44 H 4.475666 5.984606 4.538784 0.000000 45 H 4.538513 7.176805 6.087516 1.771954 0.000000 46 H 3.518041 6.435979 6.082699 4.762080 4.411307 47 H 4.911886 6.909383 6.005913 4.906908 4.853001 48 H 3.563908 5.172139 4.573762 4.424127 4.756247 46 47 48 46 H 0.000000 47 H 1.775962 0.000000 48 H 1.774635 1.771162 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2319118 0.0729733 0.0655469 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.4767854502 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4343292367 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-13308.chk" B after Tr= 0.000037 -0.000006 0.000003 Rot= 1.000000 0.000000 0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 6.88D-15 for 3649. Iteration 1 A*A^-1 deviation from orthogonality is 2.62D-15 for 3431 1990. Iteration 1 A^-1*A deviation from unit magnitude is 6.88D-15 for 3649. Iteration 1 A^-1*A deviation from orthogonality is 2.73D-15 for 3042 2472. Error on total polarization charges = 0.01037 SCF Done: E(RwB97XD) = -1794.99735037 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 0.000000000 0.000002475 0.000001270 2 9 0.000000340 0.000001927 0.000001137 3 9 -0.000001203 -0.000000628 -0.000000862 4 8 -0.000000361 -0.000000307 -0.000000330 5 7 0.000001412 0.000000181 -0.000000427 6 7 0.000002117 -0.000001138 -0.000000268 7 7 0.000001866 -0.000001278 -0.000000139 8 7 -0.000000764 0.000000527 0.000000278 9 7 -0.000000126 -0.000002980 -0.000002292 10 6 0.000002092 -0.000001878 -0.000000614 11 6 0.000001959 -0.000000892 -0.000000028 12 6 0.000000408 -0.000000218 0.000000342 13 6 -0.000000458 0.000000632 -0.000000112 14 6 -0.000000588 0.000001230 0.000000825 15 6 -0.000001591 0.000001641 0.000000480 16 6 0.000000177 0.000000549 0.000000795 17 6 0.000000041 0.000000968 0.000000752 18 6 0.000000537 0.000000549 -0.000000142 19 6 0.000000473 -0.000003109 -0.000000723 20 6 0.000000035 -0.000000363 -0.000000088 21 6 0.000000356 0.000000009 -0.000000454 22 6 0.000000407 -0.000001250 -0.000000310 23 6 -0.000000318 -0.000001418 -0.000000973 24 6 -0.000000462 -0.000001597 -0.000001670 25 6 -0.000001028 -0.000001094 -0.000001081 26 6 -0.000000592 0.000000279 0.000000466 27 6 -0.000000689 0.000000003 -0.000000354 28 6 -0.000001596 0.000000271 0.000000125 29 6 -0.000000765 0.000000683 0.000000135 30 6 -0.000000187 0.000001375 0.000000670 31 6 -0.000000014 0.000001426 0.000000818 32 1 0.000002414 -0.000002304 -0.000000899 33 1 0.000001842 -0.000000115 0.000000506 34 1 -0.000000465 -0.000000411 -0.000000168 35 1 -0.000000137 0.000001776 0.000001067 36 1 0.000000507 0.000001447 0.000001204 37 1 0.000000825 0.000000128 0.000000216 38 1 0.000000931 -0.000001191 -0.000000551 39 1 -0.000001030 -0.000002317 -0.000001570 40 1 -0.000001041 -0.000000802 -0.000000702 41 1 -0.000000987 -0.000000624 -0.000000566 42 1 -0.000001059 0.000000740 0.000000397 43 1 -0.000000144 0.000001852 0.000001202 44 1 0.000001416 0.000000817 0.000000949 45 1 0.000001398 0.000000407 0.000000451 46 1 -0.000001993 0.000000717 -0.000000027 47 1 -0.000002066 0.000001820 0.000000699 48 1 -0.000001891 0.000001486 0.000000569 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003109 RMS 0.000001103 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000000885 RMS 0.000000160 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= 9.19D-11 DEPred=-2.45D-11 R=-3.75D+00 Trust test=-3.75D+00 RLast= 6.37D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 -1 0 0 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 ITU= 0 -1 0 -1 0 0 0 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 ITU= -1 -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 ITU= 0 -1 0 -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 -1 -1 ITU= 0 -1 -1 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 -1 Eigenvalues --- 0.00000 0.00136 0.00259 0.00400 0.00491 Eigenvalues --- 0.00675 0.00930 0.01296 0.01337 0.01481 Eigenvalues --- 0.01547 0.01654 0.01773 0.01825 0.01945 Eigenvalues --- 0.01994 0.02036 0.02088 0.02135 0.02148 Eigenvalues --- 0.02180 0.02212 0.02223 0.02252 0.02309 Eigenvalues --- 0.02375 0.02523 0.02628 0.02778 0.02971 Eigenvalues --- 0.03065 0.03516 0.03751 0.03925 0.04324 Eigenvalues --- 0.04661 0.04830 0.05009 0.05286 0.05342 Eigenvalues --- 0.05583 0.05668 0.06027 0.06563 0.06767 Eigenvalues --- 0.07415 0.08076 0.08510 0.09059 0.10313 Eigenvalues --- 0.11889 0.12760 0.13013 0.13907 0.14063 Eigenvalues --- 0.14198 0.14936 0.15158 0.15474 0.15612 Eigenvalues --- 0.15783 0.15894 0.15992 0.16043 0.16514 Eigenvalues --- 0.17164 0.17899 0.18841 0.19099 0.19465 Eigenvalues --- 0.20252 0.20876 0.21211 0.22014 0.22116 Eigenvalues --- 0.22315 0.22566 0.23232 0.23500 0.24160 Eigenvalues --- 0.24322 0.24692 0.24725 0.26538 0.27073 Eigenvalues --- 0.28190 0.29060 0.29354 0.29855 0.31079 Eigenvalues --- 0.32309 0.32380 0.33437 0.33638 0.34187 Eigenvalues --- 0.34278 0.34537 0.34659 0.35034 0.35101 Eigenvalues --- 0.35426 0.35486 0.35580 0.35637 0.35680 Eigenvalues --- 0.35858 0.36301 0.36359 0.36950 0.37154 Eigenvalues --- 0.37492 0.37942 0.38675 0.39848 0.40998 Eigenvalues --- 0.41974 0.43125 0.43642 0.43875 0.44324 Eigenvalues --- 0.45295 0.45589 0.46520 0.47440 0.48054 Eigenvalues --- 0.48730 0.48967 0.49406 0.50431 0.51807 Eigenvalues --- 0.52658 0.53151 0.54878 0.55919 0.58682 Eigenvalues --- 0.60187 0.64707 1.24911 Eigenvalue 1 is 7.19D-08 Eigenvector: D7 D17 D6 D5 D19 1 0.25145 0.24705 0.24325 0.23947 0.23202 D18 D34 D33 D31 D35 1 0.21440 0.17653 0.17104 0.16648 0.16510 En-DIIS/RFO-DIIS IScMMF= 0 using points: 169 168 167 166 165 RFO step: Lambda=-1.50971920D-11. DidBck=T Rises=F RFO-DIIS coefs: 0.43015 0.55720 0.00661 0.00188 0.00415 Iteration 1 RMS(Cart)= 0.00004745 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27539 0.00000 0.00000 0.00000 0.00000 3.27539 R2 3.24657 0.00000 0.00000 0.00000 0.00000 3.24657 R3 2.55986 0.00000 0.00000 -0.00001 -0.00001 2.55985 R4 2.54146 0.00000 0.00000 0.00001 0.00001 2.54147 R5 2.65406 0.00000 0.00000 0.00001 0.00001 2.65407 R6 1.84110 0.00000 0.00000 -0.00001 -0.00001 1.84109 R7 2.55558 0.00000 0.00000 0.00001 0.00001 2.55559 R8 2.54013 0.00000 0.00000 0.00000 0.00000 2.54013 R9 2.73568 0.00000 0.00000 0.00002 0.00002 2.73569 R10 2.49454 0.00000 0.00000 0.00000 0.00000 2.49454 R11 2.56897 0.00000 0.00000 -0.00001 -0.00001 2.56896 R12 2.49730 0.00000 0.00000 0.00000 0.00000 2.49730 R13 2.46222 0.00000 0.00000 0.00000 0.00000 2.46222 R14 2.60716 0.00000 0.00000 0.00000 0.00000 2.60715 R15 2.19182 0.00000 0.00000 0.00000 0.00000 2.19181 R16 2.04248 0.00000 0.00000 0.00000 0.00000 2.04248 R17 2.04181 0.00000 0.00000 0.00000 0.00000 2.04181 R18 2.93579 0.00000 0.00000 -0.00001 -0.00001 2.93578 R19 2.06050 0.00000 0.00000 0.00000 0.00000 2.06049 R20 2.06040 0.00000 0.00000 0.00000 0.00000 2.06040 R21 2.95522 0.00000 0.00000 0.00001 0.00001 2.95523 R22 2.88413 0.00000 0.00000 0.00000 0.00000 2.88413 R23 2.90171 0.00000 0.00000 0.00000 0.00000 2.90170 R24 2.84683 0.00000 0.00000 0.00000 0.00000 2.84683 R25 2.06379 0.00000 0.00000 0.00000 0.00000 2.06379 R26 2.06364 0.00000 0.00000 0.00000 0.00001 2.06365 R27 2.06424 0.00000 0.00000 0.00000 0.00000 2.06424 R28 2.06410 0.00000 0.00000 0.00000 0.00000 2.06410 R29 2.58135 0.00000 0.00000 0.00000 0.00000 2.58136 R30 2.04049 0.00000 0.00000 0.00000 0.00000 2.04049 R31 2.78674 0.00000 0.00000 0.00000 0.00000 2.78674 R32 2.71258 0.00000 0.00000 0.00001 0.00001 2.71260 R33 2.64609 0.00000 0.00000 0.00000 0.00000 2.64608 R34 2.64535 0.00000 0.00000 0.00000 0.00000 2.64536 R35 2.61841 0.00000 0.00000 0.00001 0.00001 2.61841 R36 2.04922 0.00000 0.00000 0.00000 0.00000 2.04922 R37 2.64503 0.00000 0.00000 0.00000 0.00000 2.64502 R38 2.04820 0.00000 0.00000 0.00000 0.00000 2.04820 R39 2.64400 0.00000 0.00000 0.00000 0.00000 2.64400 R40 2.61939 0.00000 0.00000 0.00000 0.00000 2.61939 R41 2.04843 0.00000 0.00000 0.00000 0.00000 2.04843 R42 2.04765 0.00000 0.00000 0.00000 0.00000 2.04765 R43 2.63380 0.00000 0.00000 0.00001 0.00001 2.63381 R44 2.63594 0.00000 0.00000 0.00000 0.00000 2.63594 R45 2.61785 0.00000 0.00000 0.00000 0.00000 2.61785 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61717 0.00000 0.00000 0.00001 0.00001 2.61718 R48 2.62747 0.00000 0.00000 0.00000 0.00000 2.62746 R49 2.04688 0.00000 0.00000 0.00000 0.00000 2.04688 R50 2.61597 0.00000 0.00000 0.00000 0.00000 2.61597 R51 2.04730 0.00000 0.00000 0.00000 0.00000 2.04730 A1 1.56333 0.00000 0.00000 0.00000 0.00000 1.56333 A2 1.86063 0.00000 0.00000 0.00001 0.00001 1.86065 A3 1.91280 0.00000 0.00000 -0.00001 -0.00001 1.91279 A4 2.11298 0.00000 0.00000 -0.00001 -0.00001 2.11297 A5 2.25553 0.00000 0.00000 0.00001 0.00001 2.25555 A6 1.78838 0.00000 0.00000 0.00000 0.00000 1.78838 A7 1.78572 0.00000 0.00000 0.00000 0.00000 1.78572 A8 1.95767 0.00000 0.00000 0.00001 0.00001 1.95767 A9 2.00894 0.00000 0.00000 0.00000 0.00000 2.00894 A10 2.12277 0.00000 0.00000 0.00001 0.00001 2.12277 A11 2.15146 0.00000 0.00000 -0.00001 -0.00001 2.15145 A12 1.92894 0.00000 0.00000 0.00000 0.00000 1.92894 A13 2.14437 0.00000 0.00000 0.00000 0.00000 2.14436 A14 2.20985 0.00000 0.00000 0.00000 0.00000 2.20985 A15 1.95449 0.00000 0.00000 -0.00002 -0.00002 1.95448 A16 1.90065 0.00000 0.00000 0.00001 0.00001 1.90065 A17 1.86028 0.00000 0.00000 -0.00001 -0.00001 1.86027 A18 1.93133 0.00000 0.00000 0.00000 0.00000 1.93133 A19 1.91787 0.00000 0.00000 0.00002 0.00002 1.91789 A20 1.89709 0.00000 0.00000 0.00000 0.00000 1.89709 A21 1.91354 0.00000 0.00000 0.00000 0.00000 1.91354 A22 1.92945 0.00000 0.00000 -0.00001 -0.00001 1.92944 A23 1.86964 0.00000 0.00000 0.00000 0.00000 1.86964 A24 1.91501 0.00000 0.00000 0.00000 0.00000 1.91501 A25 1.90809 0.00000 0.00000 0.00000 0.00000 1.90809 A26 1.92754 0.00000 0.00000 0.00001 0.00001 1.92754 A27 1.94412 0.00000 0.00000 -0.00001 -0.00001 1.94411 A28 1.92663 0.00000 0.00000 0.00000 0.00000 1.92663 A29 1.88490 0.00000 0.00000 0.00000 0.00000 1.88490 A30 1.91483 0.00000 0.00000 0.00001 0.00001 1.91485 A31 1.90223 0.00000 0.00000 -0.00001 -0.00001 1.90222 A32 1.88994 0.00000 0.00000 0.00000 0.00000 1.88995 A33 1.92285 0.00000 0.00000 0.00001 0.00001 1.92286 A34 1.92531 0.00000 0.00000 0.00000 0.00000 1.92532 A35 1.92877 0.00000 0.00000 0.00000 0.00000 1.92877 A36 1.89867 0.00000 0.00000 0.00000 0.00000 1.89866 A37 1.89667 0.00000 0.00000 -0.00001 -0.00001 1.89666 A38 1.89083 0.00000 0.00000 -0.00001 -0.00001 1.89082 A39 1.98477 0.00000 0.00000 0.00000 0.00000 1.98477 A40 2.14639 0.00000 0.00000 -0.00001 -0.00001 2.14638 A41 2.15193 0.00000 0.00000 0.00001 0.00001 2.15194 A42 1.92595 0.00000 0.00000 0.00000 0.00000 1.92595 A43 2.10973 0.00000 0.00000 0.00001 0.00001 2.10974 A44 2.24729 0.00000 0.00000 -0.00001 -0.00001 2.24728 A45 1.99295 0.00000 0.00000 0.00000 0.00000 1.99294 A46 2.08175 0.00000 0.00000 0.00001 0.00001 2.08176 A47 2.20844 0.00000 0.00000 0.00000 0.00000 2.20844 A48 2.11336 0.00000 0.00000 -0.00001 0.00000 2.11336 A49 2.09043 0.00000 0.00000 0.00000 0.00000 2.09043 A50 2.07939 0.00000 0.00000 0.00000 0.00000 2.07939 A51 2.10631 0.00000 0.00000 0.00000 0.00000 2.10631 A52 2.10029 0.00000 0.00000 0.00000 0.00000 2.10029 A53 2.07645 0.00000 0.00000 0.00000 0.00000 2.07645 A54 2.08794 0.00000 0.00000 0.00000 0.00000 2.08794 A55 2.09921 0.00000 0.00000 0.00000 0.00000 2.09922 A56 2.09599 0.00000 0.00000 0.00000 0.00000 2.09599 A57 2.09185 0.00000 0.00000 0.00000 0.00000 2.09185 A58 2.09286 0.00000 0.00000 0.00000 0.00000 2.09286 A59 2.09847 0.00000 0.00000 0.00000 0.00000 2.09847 A60 2.08788 0.00000 0.00000 0.00000 0.00000 2.08789 A61 2.09572 0.00000 0.00000 0.00000 0.00000 2.09571 A62 2.09958 0.00000 0.00000 0.00000 0.00000 2.09958 A63 2.10633 0.00000 0.00000 0.00000 0.00000 2.10633 A64 2.08526 0.00000 0.00000 0.00000 0.00000 2.08526 A65 2.09157 0.00000 0.00000 0.00000 0.00000 2.09158 A66 2.09924 0.00000 0.00000 0.00000 0.00000 2.09924 A67 2.13976 0.00000 0.00000 0.00000 0.00000 2.13976 A68 2.04377 0.00000 0.00000 0.00000 0.00000 2.04377 A69 2.09304 0.00000 0.00000 0.00000 0.00000 2.09304 A70 2.08884 0.00000 0.00000 0.00000 0.00000 2.08884 A71 2.10130 0.00000 0.00000 0.00000 0.00000 2.10130 A72 2.06891 0.00000 0.00000 0.00000 0.00000 2.06891 A73 2.07603 0.00000 0.00000 0.00000 0.00000 2.07603 A74 2.13824 0.00000 0.00000 0.00000 0.00000 2.13825 A75 2.06201 0.00000 0.00000 0.00000 0.00000 2.06201 A76 2.10255 0.00000 0.00000 0.00000 0.00000 2.10255 A77 2.11863 0.00000 0.00000 0.00000 0.00000 2.11863 A78 2.08163 0.00000 0.00000 0.00000 0.00000 2.08164 A79 2.11828 0.00000 0.00000 0.00000 0.00000 2.11828 A80 2.08327 0.00000 0.00000 0.00000 0.00000 2.08327 A81 2.08377 0.00000 0.00000 0.00000 0.00000 2.08377 A82 2.05169 0.00000 0.00000 0.00000 0.00000 2.05169 A83 2.14768 0.00000 0.00000 0.00000 0.00000 2.14768 A84 3.14149 0.00000 0.00000 0.00001 0.00002 3.14151 A85 3.14190 0.00000 0.00000 0.00003 0.00003 3.14192 D1 0.00026 0.00000 -0.00001 0.00000 0.00000 0.00025 D2 3.12761 0.00000 0.00000 0.00000 0.00000 3.12761 D3 0.00807 0.00000 0.00000 0.00000 0.00000 0.00807 D4 -3.11309 0.00000 0.00000 0.00001 0.00001 -3.11308 D5 1.26435 0.00000 0.00001 -0.00006 -0.00006 1.26429 D6 -0.84910 0.00000 0.00001 -0.00006 -0.00006 -0.84915 D7 -2.95013 0.00000 0.00001 -0.00007 -0.00006 -2.95019 D8 0.00508 0.00000 0.00000 0.00001 0.00001 0.00509 D9 3.08666 0.00000 0.00000 -0.00001 -0.00001 3.08666 D10 -0.00609 0.00000 0.00000 0.00000 0.00000 -0.00609 D11 -3.14016 0.00000 0.00000 -0.00001 -0.00001 -3.14017 D12 -3.08131 0.00000 -0.00001 0.00002 0.00001 -3.08129 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0.00000 -0.00001 -0.00001 -3.11603 D88 0.01590 0.00000 0.00000 0.00000 0.00000 0.01590 D89 3.13798 0.00000 0.00000 0.00002 0.00002 3.13800 D90 0.00040 0.00000 0.00000 0.00000 0.00000 0.00040 D91 0.00603 0.00000 0.00000 0.00001 0.00002 0.00604 D92 -3.13154 0.00000 0.00000 -0.00001 -0.00001 -3.13155 D93 -3.14159 0.00000 0.00000 -0.00003 -0.00003 3.14157 D94 0.00317 0.00000 0.00000 0.00000 0.00000 0.00317 D95 -0.00402 0.00000 0.00000 -0.00001 -0.00001 -0.00402 D96 3.14074 0.00000 0.00000 0.00002 0.00002 3.14076 D97 -0.00002 0.00000 0.00000 0.00001 0.00001 -0.00001 D98 -3.13507 0.00000 0.00000 0.00000 0.00000 -3.13507 D99 3.13841 0.00000 0.00000 -0.00002 -0.00002 3.13838 D100 0.00335 0.00000 0.00000 -0.00003 -0.00003 0.00332 D101 -3.10965 0.00000 0.00000 0.00000 0.00000 -3.10966 D102 0.02720 0.00000 0.00000 -0.00002 -0.00002 0.02718 D103 0.00176 0.00000 0.00000 0.00001 0.00001 0.00177 D104 3.13861 0.00000 0.00000 0.00000 0.00000 3.13861 D105 -0.02214 0.00000 0.00000 0.00002 0.00001 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-3.13978 0.00000 0.00000 0.00000 0.00000 -3.13978 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000207 0.000006 NO RMS Displacement 0.000047 0.000004 NO Predicted change in Energy=-3.868666D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992907 7.927650 6.677227 2 9 0 -2.007059 10.812343 2.835658 3 9 0 2.411990 9.469518 -0.000148 4 8 0 1.072981 8.393440 4.471176 5 7 0 1.117272 11.169661 5.084439 6 7 0 2.151751 10.906497 5.914786 7 7 0 2.699766 12.550721 4.462378 8 7 0 -0.511378 7.358200 6.486230 9 7 0 3.789776 4.281875 11.978629 10 6 0 3.071547 11.759220 5.503230 11 6 0 1.464169 12.145230 4.227267 12 6 0 -0.104899 10.396139 5.145299 13 6 0 -0.064498 9.169031 4.193413 14 6 0 -1.365208 8.319437 4.372153 15 6 0 -1.373759 7.104243 3.433517 16 6 0 -1.499381 7.859302 5.800351 17 6 0 -2.209263 7.235636 8.040527 18 6 0 -0.890939 7.007106 7.765328 19 6 0 2.997851 4.744271 11.268482 20 6 0 0.109698 6.428994 8.681403 21 6 0 -0.108409 6.398443 10.064223 22 6 0 0.832809 5.843606 10.916375 23 6 0 2.017523 5.316217 10.389655 24 6 0 2.251327 5.349008 9.010574 25 6 0 1.300645 5.902663 8.167364 26 6 0 0.062428 9.652409 2.751340 27 6 0 1.187948 9.325492 1.997101 28 6 0 1.313208 9.799727 0.701537 29 6 0 0.352876 10.600312 0.105788 30 6 0 -0.775663 10.932598 0.846856 31 6 0 -0.899311 10.457759 2.141288 32 1 0 4.042608 11.816531 5.974358 33 1 0 0.794746 12.524629 3.468740 34 1 0 0.904721 7.946566 5.320399 35 1 0 -2.219817 8.957017 4.135837 36 1 0 -2.757776 7.021995 8.945741 37 1 0 -1.011610 6.825522 10.485826 38 1 0 0.658194 5.825413 11.985925 39 1 0 3.170059 4.940532 8.605489 40 1 0 1.475486 5.924359 7.098215 41 1 0 1.961273 8.705480 2.430097 42 1 0 0.485366 10.953859 -0.909440 43 1 0 -1.559002 11.555865 0.432557 44 1 0 -0.946207 11.045183 4.900673 45 1 0 -0.210318 10.061448 6.177605 46 1 0 -0.494592 6.482313 3.614650 47 1 0 -2.270374 6.502889 3.599893 48 1 0 -1.365011 7.426659 2.389946 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.904182 0.000000 3 F 8.727978 5.419683 0.000000 4 O 4.649200 4.244132 4.789950 0.000000 5 N 5.471853 3.866023 5.515415 2.843494 0.000000 6 N 5.993526 5.175480 6.092542 3.092444 1.352361 7 N 7.660605 5.274692 5.430540 4.464246 2.190565 8 N 2.553182 5.243552 7.421378 2.764482 4.375472 9 N 9.348868 12.642952 13.126349 8.980412 10.105134 10 C 7.268893 5.814185 5.997075 4.048194 2.083784 11 C 6.607255 3.970212 5.092036 3.780007 1.344179 12 C 4.096441 3.020907 5.802498 2.419224 1.447667 13 C 4.035584 2.884011 4.879471 1.404475 2.488580 14 C 2.848906 2.997894 5.891258 2.441321 3.846275 15 C 3.717699 3.809004 5.631738 2.953861 5.045631 16 C 1.733263 4.215162 7.178956 2.944326 4.279939 17 C 1.718013 6.318575 9.539322 4.985369 5.939768 18 C 2.539613 6.326706 8.790645 4.078032 5.342934 19 C 8.191623 11.531831 12.233283 7.951410 9.113978 20 C 3.986082 7.607046 9.482335 4.744784 6.035502 21 C 4.704311 8.679835 10.820142 6.054574 7.004646 22 C 6.078628 9.902080 11.610837 6.935411 7.903117 23 C 6.760630 10.171899 11.196139 6.737199 7.951011 24 C 6.292526 9.279626 9.909467 5.591351 7.112005 25 C 4.975507 7.966992 8.981414 4.462915 6.105680 26 C 5.265212 2.373885 3.622785 2.358825 2.976256 27 C 6.429392 3.622426 2.346918 2.646315 3.596889 28 C 7.599747 4.074805 1.344887 4.030574 4.596188 29 C 7.843545 3.614753 2.351567 4.944234 5.069066 30 C 6.923807 2.342249 3.608205 4.795883 4.647204 31 C 5.599941 1.354616 4.065351 3.685068 3.638069 32 H 8.069441 6.888998 6.622847 4.774494 3.125378 33 H 6.765569 3.344073 4.897179 4.260166 2.133177 34 H 4.127086 4.781744 5.735805 0.974263 3.238703 35 H 2.848847 2.275514 6.230783 3.357467 4.114827 36 H 2.453906 7.229345 10.618182 6.047917 6.865041 37 H 4.432341 8.683935 11.343165 6.555906 7.251114 38 H 6.777331 10.756413 12.649950 7.952249 8.740838 39 H 7.114999 9.724796 9.754146 5.780385 7.444043 40 H 4.914971 7.361379 7.989490 3.627631 5.629992 41 H 6.571683 4.511208 2.587082 2.247762 3.718878 42 H 8.877716 4.500885 2.596529 5.987659 6.030959 43 H 7.363146 2.555088 4.506534 5.765302 5.380669 44 H 4.130876 2.333218 6.146401 3.360555 2.075382 45 H 3.541965 3.867910 6.737322 2.709429 2.045884 46 H 4.208319 4.652262 5.517099 2.615976 5.170070 47 H 3.467272 4.384607 6.609517 3.938444 5.954728 48 H 4.613221 3.474729 4.914424 3.348132 5.237565 6 7 8 9 10 6 N 0.000000 7 N 2.261257 0.000000 8 N 4.473166 6.431928 0.000000 9 N 9.129016 11.227465 7.624313 0.000000 10 C 1.320053 1.359436 5.759568 9.917527 0.000000 11 C 2.203396 1.321514 5.649899 11.283813 2.088241 12 C 2.438246 3.602048 3.345504 9.962285 3.475041 13 C 3.300556 4.375994 2.955642 9.967412 4.273111 14 C 4.630507 5.868212 2.474333 10.036646 5.726800 15 C 5.748308 6.878683 3.182334 10.375297 6.761158 16 C 4.757022 6.436802 1.302952 8.885060 6.015898 17 C 6.083785 8.071670 2.305141 7.760272 7.401868 18 C 5.280882 7.384735 1.379647 6.862061 6.587941 19 C 8.206763 10.361108 6.482071 1.159856 9.080367 20 C 5.645546 7.873003 2.463320 5.387466 6.876384 21 C 6.530597 8.781630 3.726332 4.831217 7.723517 22 C 7.237981 9.493419 4.871039 3.508710 8.325178 23 C 7.161962 9.377425 5.079543 2.595300 8.154778 24 C 6.362350 8.529469 4.247553 3.509267 7.352893 25 C 5.553093 7.738290 2.868489 4.832025 6.673303 26 C 3.993169 4.275911 4.420640 11.308344 4.589809 27 C 4.333214 4.331892 5.187507 11.482095 4.665181 28 C 5.395003 4.861526 6.538566 12.796597 5.476095 29 C 6.088856 5.319011 7.208902 13.881617 6.153586 30 C 5.852721 5.269623 6.681969 13.747426 6.096404 31 C 4.873360 4.766687 5.351288 12.526068 5.363224 32 H 2.099297 2.151358 6.393552 9.637751 1.080835 33 H 3.231557 2.148744 6.123986 12.220124 3.147829 34 H 3.266431 5.015638 1.926311 8.129301 4.389179 35 H 5.106441 6.101117 3.316524 10.930762 6.141713 36 H 6.955537 8.969511 3.347915 7.718621 8.262759 37 H 6.896058 9.101326 4.065801 5.634884 8.114173 38 H 8.056479 10.295705 5.827862 3.491328 9.113708 39 H 6.623411 8.677645 4.887674 3.492271 7.491877 40 H 5.165224 7.235687 2.525481 5.645541 6.255957 41 H 4.125992 4.411509 4.937751 10.681113 4.472379 42 H 7.024895 6.025776 8.283610 14.884114 6.961270 43 H 6.651782 5.946957 7.440757 14.657153 6.869866 44 H 3.262668 3.968862 4.036944 10.875171 4.124957 45 H 2.522410 4.196078 2.737414 9.113512 3.756042 46 H 5.645101 6.910003 3.002238 9.651627 6.643029 47 H 6.656251 7.875433 3.486627 10.576462 7.732259 48 H 6.074651 6.861006 4.184844 11.331564 6.938780 11 12 13 14 15 11 C 0.000000 12 C 2.522713 0.000000 13 C 3.346003 1.553549 0.000000 14 C 4.760574 2.549279 1.563843 0.000000 15 C 5.839129 3.921324 2.560264 1.535515 0.000000 16 C 5.443015 2.968033 2.521216 1.506478 2.487528 17 C 7.220747 4.774880 4.810231 3.917145 4.684001 18 C 6.668189 4.355222 4.256231 3.668894 4.359718 19 C 10.329815 8.891796 8.888929 8.909402 9.277236 20 C 7.372197 5.318677 5.261198 4.931406 5.495172 21 C 8.340781 6.338565 6.491879 6.137542 6.787158 22 C 9.211583 7.410140 7.553928 7.334021 7.902614 23 C 9.215023 7.603522 7.587647 7.528116 7.942649 24 C 8.347951 6.779800 6.569677 6.589213 6.879365 25 C 7.383818 5.594619 5.322129 5.229838 5.568262 26 C 3.218291 2.512404 1.526218 2.538108 3.003523 27 C 3.605671 3.567757 2.533158 3.629273 3.682334 28 C 4.237327 4.702526 3.806448 4.778974 4.684991 29 C 4.539641 5.064377 4.351029 5.133816 5.126163 30 C 4.232552 4.383414 3.849074 4.427628 4.658845 31 C 3.575599 3.107888 2.562997 3.125098 3.625055 32 H 3.131887 4.461688 5.200898 6.636354 7.615678 33 H 1.080479 2.854940 3.538855 4.813024 5.838171 34 H 4.374552 2.655259 1.924552 2.488128 3.075923 35 H 4.872865 2.750084 2.166487 1.092113 2.154493 36 H 8.144714 5.732885 5.869253 4.953818 5.683914 37 H 8.578948 6.487885 6.781114 6.303476 7.067099 38 H 10.039246 8.262446 8.510306 8.263404 8.883013 39 H 8.601545 7.243060 6.914403 7.064473 7.216454 40 H 6.851403 5.129164 4.619234 4.608401 4.789607 41 H 3.912647 3.807849 2.725419 3.871186 3.833177 42 H 5.363131 6.108955 5.433882 6.185469 6.094027 43 H 4.887406 5.066489 4.698357 5.102199 5.371872 44 H 2.733769 1.090367 2.190337 2.807951 4.226861 45 H 3.309060 1.090315 2.180525 2.761889 4.198651 46 H 6.023345 4.220520 2.781798 2.169518 1.092035 47 H 6.795324 4.715396 3.510907 2.171533 1.092349 48 H 5.800425 4.242366 2.824834 2.173982 1.092277 16 17 18 19 20 16 C 0.000000 17 C 2.431313 0.000000 18 C 2.226561 1.365994 0.000000 19 C 7.734918 6.613669 5.702209 0.000000 20 C 3.596579 2.537513 1.474680 4.227610 0.000000 21 C 4.716939 3.034769 2.503545 3.719593 1.400248 22 C 5.972926 4.411627 3.775465 2.453553 2.420881 23 C 6.316455 5.202720 4.266772 1.435444 2.792166 24 C 5.538494 4.939354 3.764805 2.453803 2.421011 25 C 4.155879 3.756642 2.486859 3.720122 1.399863 26 C 3.866646 6.243147 5.748619 10.259056 6.749689 27 C 4.882229 7.240963 6.555084 10.498659 7.364253 28 C 6.137899 8.534819 7.909117 11.834524 8.745773 29 C 6.585745 8.991423 8.551419 12.880017 9.539403 30 C 5.874183 8.214112 7.955378 12.694293 9.080002 31 C 4.527782 6.848290 6.598251 11.451527 7.747397 32 H 6.812017 8.021194 7.118850 8.895848 7.198710 33 H 5.697781 7.609124 7.193418 11.234928 8.049716 34 H 2.453095 4.195404 3.175635 7.072169 3.772458 35 H 2.120051 4.267303 4.329120 9.790092 5.699098 36 H 3.489717 1.079778 2.208773 6.611383 2.940056 37 H 4.822893 2.753552 2.729220 4.584750 2.161135 38 H 6.859531 5.077126 4.648618 2.675366 3.403678 39 H 6.179942 5.875695 4.633389 2.675763 3.403982 40 H 3.778662 4.023031 2.686512 4.593618 2.150935 41 H 4.904157 7.143580 6.283652 9.740776 6.905762 42 H 7.650935 10.059231 9.629262 13.898681 10.611306 43 H 6.517771 8.773165 8.654886 13.586021 9.854584 44 H 3.356377 5.095748 4.951300 9.788058 6.059544 45 H 2.579429 3.930837 3.509005 8.030052 4.423363 46 H 2.771821 4.805828 4.202456 8.590640 5.102941 47 H 2.697462 4.501098 4.416778 9.468589 5.611769 48 H 3.440363 5.716495 5.412532 10.249788 6.538543 21 22 23 24 25 21 C 0.000000 22 C 1.385604 0.000000 23 C 2.407635 1.399687 0.000000 24 C 2.789236 2.426705 1.399144 0.000000 25 C 2.414395 2.789161 2.407573 1.386121 0.000000 26 C 8.005981 9.042581 8.998267 7.904970 6.702768 27 C 8.679091 9.581394 9.337957 8.132159 7.056955 28 C 10.062286 10.964697 10.698483 9.472542 8.421748 29 C 10.818453 11.820550 11.681209 10.510734 9.378443 30 C 10.293864 11.396501 11.419747 10.343376 9.121466 31 C 8.937364 10.064433 10.147854 9.122113 7.867802 32 H 7.956985 8.390600 8.114794 7.365877 6.877606 33 H 9.046891 10.005238 10.067545 9.182761 8.135321 34 H 5.091854 5.978508 5.818455 4.709357 3.526968 35 H 6.793387 8.061486 8.385745 7.534714 6.162463 36 H 2.942612 4.261959 5.272385 5.281496 4.281303 37 H 1.084398 2.133404 3.385691 3.873399 3.401979 38 H 2.146854 1.083862 2.157576 3.408481 3.872999 39 H 3.873210 3.408589 2.157018 1.083982 2.147640 40 H 3.395686 3.872713 3.390755 2.142446 1.083568 41 H 8.239289 9.026665 8.651291 7.392748 6.419381 42 H 11.896456 12.887409 12.720065 11.529946 10.419580 43 H 11.021443 12.176251 12.282855 11.252824 9.998175 44 H 6.996882 8.149232 8.469574 7.717637 6.493469 45 H 5.341703 6.429172 6.724720 6.024326 4.851561 46 H 6.461669 7.448835 7.319235 6.159582 4.928091 47 H 6.817079 7.974667 8.117581 7.145116 5.828743 48 H 7.844157 8.946310 8.938168 7.824784 6.542694 26 27 28 29 30 26 C 0.000000 27 C 1.393752 0.000000 28 C 2.405794 1.385306 0.000000 29 C 2.825213 2.428905 1.384953 0.000000 30 C 2.443018 2.785968 2.380735 1.390394 0.000000 31 C 1.394882 2.378964 2.720502 2.394066 1.384310 32 H 5.559955 5.492989 6.270547 7.037999 7.091427 33 H 3.049688 3.543277 3.918075 3.899705 3.446015 34 H 3.196783 3.609150 4.993491 5.876995 5.634950 35 H 2.758450 4.040152 4.998684 5.055735 4.099499 36 H 7.296797 8.316155 9.604978 10.031216 9.209426 37 H 8.304644 9.118462 10.487277 11.129063 10.480147 38 H 10.013910 10.597537 11.981720 12.807441 12.337671 39 H 8.132049 8.174804 9.462141 10.593137 10.567400 40 H 5.898340 6.137732 7.480795 8.486391 8.320434 41 H 2.146038 1.081634 2.145992 3.402902 3.867495 42 H 3.908191 3.404876 2.147695 1.083161 2.162226 43 H 3.410122 3.868862 3.377271 2.162206 1.083386 44 H 2.752598 3.992829 4.928373 4.987630 4.058964 45 H 3.461358 4.469160 5.690075 6.121644 5.430967 46 H 3.332430 3.678461 4.770702 5.476151 5.248306 47 H 4.010173 4.742997 5.666716 5.989915 5.425467 48 H 2.668737 3.205854 3.956645 4.270900 3.875573 31 32 33 34 35 31 C 0.000000 32 H 6.400098 0.000000 33 H 2.983942 4.162708 0.000000 34 H 4.434791 5.025000 4.939575 0.000000 35 H 2.823860 7.125653 4.718099 3.490979 0.000000 36 H 7.845952 8.835265 8.537970 5.235630 5.212379 37 H 9.101487 8.414786 9.218581 5.622339 6.806276 38 H 10.990966 9.137105 10.837001 6.999236 8.928257 39 H 9.422604 7.413741 9.462919 4.995979 8.072218 40 H 7.124781 6.524635 7.563073 2.752403 5.623875 41 H 3.367021 5.154840 4.126192 3.169558 4.522646 42 H 3.386796 7.796464 4.661706 6.930409 6.063020 43 H 2.135600 7.884005 3.961949 6.556521 4.572195 44 H 2.821608 5.161013 2.696314 3.633667 2.562712 45 H 4.113834 4.605323 3.796757 2.539851 3.070288 46 H 4.258963 7.389742 6.180071 2.647961 3.061405 47 H 4.432645 8.586420 6.758218 3.889161 2.512476 48 H 3.076732 7.833347 5.640714 3.742932 2.474030 36 37 38 39 40 36 H 0.000000 37 H 2.336569 0.000000 38 H 4.726878 2.457390 0.000000 39 H 6.291859 4.957339 4.303467 0.000000 40 H 4.747491 4.298098 4.956558 2.472118 0.000000 41 H 8.219317 8.790167 10.065120 7.332903 5.455452 42 H 11.095140 12.212133 13.878807 11.571584 9.507826 43 H 9.719431 11.124027 13.085654 11.529243 9.238667 44 H 5.985851 7.000268 8.945441 8.242335 6.075906 45 H 4.836362 5.447389 7.241194 6.598890 4.561246 46 H 5.816683 6.899142 8.475771 6.380849 4.040761 47 H 5.393063 7.007471 8.908480 7.556140 5.157948 48 H 6.714313 8.125855 9.936808 8.085831 5.700274 41 42 43 44 45 41 H 0.000000 42 H 4.287892 0.000000 43 H 4.950474 2.518493 0.000000 44 H 4.475644 5.984576 4.538763 0.000000 45 H 4.538532 7.176809 6.087512 1.771955 0.000000 46 H 3.518084 6.436026 6.082730 4.762100 4.411322 47 H 4.911890 6.909365 6.005883 4.906922 4.853017 48 H 3.563869 5.172136 4.573767 4.424123 4.756237 46 47 48 46 H 0.000000 47 H 1.775962 0.000000 48 H 1.774632 1.771159 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2319141 0.0729732 0.0655465 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.4754466639 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4329904521 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-13308.chk" B after Tr= -0.000019 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= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 6.88D-15 for 907. Iteration 1 A*A^-1 deviation from orthogonality is 2.26D-15 for 3611 3361. Iteration 1 A^-1*A deviation from unit magnitude is 6.66D-15 for 907. Iteration 1 A^-1*A deviation from orthogonality is 2.71D-15 for 2928 901. Error on total polarization charges = 0.01037 SCF Done: E(RwB97XD) = -1794.99735037 A.U. after 4 cycles NFock= 4 Conv=0.89D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000063 0.000001514 0.000002613 2 9 -0.000001418 0.000001744 0.000002799 3 9 -0.000003491 -0.000000559 0.000000235 4 8 -0.000000851 0.000003931 -0.000005126 5 7 0.000003983 -0.000000050 0.000001619 6 7 -0.000001236 -0.000002010 0.000001084 7 7 -0.000000850 0.000000711 -0.000001916 8 7 0.000002099 0.000000765 -0.000002372 9 7 0.000003824 -0.000004133 0.000002009 10 6 0.000002121 -0.000003461 -0.000000457 11 6 -0.000001034 -0.000000910 -0.000001626 12 6 0.000007165 0.000003684 0.000000369 13 6 -0.000000658 -0.000003803 0.000001965 14 6 0.000003204 0.000003112 -0.000001644 15 6 -0.000001153 -0.000002061 0.000000156 16 6 -0.000000934 -0.000000452 0.000002899 17 6 0.000001489 0.000000704 0.000000253 18 6 -0.000001277 0.000000261 0.000000186 19 6 -0.000006603 -0.000000179 -0.000008875 20 6 0.000000327 0.000001137 -0.000001233 21 6 0.000001349 -0.000002240 0.000001674 22 6 -0.000001611 0.000000338 -0.000000846 23 6 0.000003051 -0.000003324 0.000000568 24 6 -0.000001556 -0.000003419 -0.000001438 25 6 -0.000001284 -0.000000240 0.000000613 26 6 0.000001053 -0.000002875 -0.000001722 27 6 -0.000002891 0.000001413 0.000001776 28 6 -0.000000839 0.000002527 -0.000003239 29 6 0.000000543 -0.000002046 0.000002465 30 6 0.000000409 0.000002295 -0.000000346 31 6 0.000001431 0.000001220 0.000000726 32 1 0.000003082 -0.000003289 -0.000000253 33 1 0.000002601 -0.000000106 0.000001217 34 1 -0.000003343 -0.000001908 0.000002671 35 1 0.000000006 0.000002328 0.000001605 36 1 -0.000000558 0.000002068 0.000000812 37 1 0.000001150 0.000000457 0.000000442 38 1 0.000000767 -0.000000752 -0.000000944 39 1 -0.000000654 -0.000001266 -0.000001765 40 1 -0.000000751 -0.000001216 -0.000001144 41 1 -0.000000954 -0.000001104 -0.000000116 42 1 -0.000000808 0.000000820 -0.000000003 43 1 -0.000000121 0.000001922 0.000001211 44 1 0.000001149 0.000001831 0.000001055 45 1 0.000001347 -0.000000150 -0.000000402 46 1 -0.000003230 0.000002357 0.000000525 47 1 -0.000001861 0.000002169 0.000001280 48 1 -0.000002118 0.000002241 0.000000640 ------------------------------------------------------------------- Cartesian Forces: Max 0.000008875 RMS 0.000002157 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000005521 RMS 0.000001125 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= 5.51D-10 DEPred=-3.87D-11 R=-1.42D+01 Trust test=-1.42D+01 RLast= 2.31D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 0 -1 0 0 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 ITU= -1 0 -1 0 -1 0 0 0 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 ITU= 0 -1 -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 ITU= -1 0 -1 0 -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 -1 ITU= -1 0 -1 -1 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 Eigenvalues --- 0.00000 0.00176 0.00290 0.00340 0.00420 Eigenvalues --- 0.00675 0.00862 0.00941 0.01190 0.01415 Eigenvalues --- 0.01550 0.01639 0.01691 0.01921 0.01961 Eigenvalues --- 0.02003 0.02069 0.02074 0.02116 0.02148 Eigenvalues --- 0.02162 0.02203 0.02238 0.02270 0.02281 Eigenvalues --- 0.02346 0.02388 0.02560 0.02700 0.02814 Eigenvalues --- 0.02964 0.03532 0.03727 0.03802 0.04463 Eigenvalues --- 0.04596 0.04902 0.05126 0.05266 0.05379 Eigenvalues --- 0.05545 0.05602 0.06237 0.06438 0.06742 Eigenvalues --- 0.07923 0.08216 0.08510 0.08762 0.10429 Eigenvalues --- 0.11926 0.12611 0.12971 0.13874 0.14043 Eigenvalues --- 0.14364 0.14564 0.14932 0.15457 0.15526 Eigenvalues --- 0.15799 0.15837 0.15947 0.16044 0.16656 Eigenvalues --- 0.17729 0.17822 0.18710 0.19151 0.19792 Eigenvalues --- 0.20204 0.20887 0.21514 0.21805 0.22107 Eigenvalues --- 0.22332 0.22572 0.23102 0.23682 0.24043 Eigenvalues --- 0.24527 0.24658 0.25782 0.26807 0.27719 Eigenvalues --- 0.28377 0.29075 0.29578 0.30243 0.31185 Eigenvalues --- 0.31632 0.32249 0.33304 0.33709 0.34209 Eigenvalues --- 0.34535 0.34574 0.34820 0.34900 0.35065 Eigenvalues --- 0.35355 0.35444 0.35576 0.35585 0.35666 Eigenvalues --- 0.35909 0.36195 0.36423 0.36585 0.37266 Eigenvalues --- 0.37454 0.37701 0.38924 0.40045 0.40142 Eigenvalues --- 0.42181 0.43045 0.43416 0.43449 0.44550 Eigenvalues --- 0.45088 0.45353 0.46585 0.47295 0.47970 Eigenvalues --- 0.48096 0.48816 0.49694 0.50008 0.50319 Eigenvalues --- 0.51561 0.52763 0.53388 0.54951 0.58343 Eigenvalues --- 0.59242 0.63664 1.26446 Eigenvalue 1 is 2.07D-06 Eigenvector: D39 D45 D17 D19 D40 1 -0.21162 -0.18808 0.18680 0.18024 -0.17201 D42 D73 D36 D82 D46 1 -0.16410 0.16280 0.15515 0.14858 -0.14848 En-DIIS/RFO-DIIS IScMMF= 0 using points: 170 169 168 167 166 RFO step: Lambda=-5.57844396D-10. DidBck=T Rises=F RFO-DIIS coefs: 0.01677 0.26342 0.69623 0.02311 0.00047 Iteration 1 RMS(Cart)= 0.00006140 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27539 0.00000 0.00000 0.00000 0.00000 3.27539 R2 3.24657 0.00000 0.00000 0.00000 0.00000 3.24657 R3 2.55985 0.00000 0.00001 0.00000 0.00001 2.55986 R4 2.54147 0.00000 0.00000 0.00000 0.00000 2.54146 R5 2.65407 0.00000 -0.00001 0.00000 -0.00001 2.65406 R6 1.84109 0.00000 0.00001 0.00000 0.00001 1.84110 R7 2.55559 0.00000 -0.00001 0.00000 0.00000 2.55559 R8 2.54013 0.00000 0.00000 0.00000 0.00000 2.54013 R9 2.73569 0.00000 -0.00002 0.00000 -0.00001 2.73568 R10 2.49454 0.00000 0.00000 0.00000 0.00000 2.49454 R11 2.56896 0.00000 0.00001 0.00000 0.00001 2.56897 R12 2.49730 0.00000 0.00000 0.00000 0.00000 2.49730 R13 2.46222 0.00000 0.00000 0.00000 0.00000 2.46222 R14 2.60715 0.00000 0.00000 0.00000 0.00000 2.60716 R15 2.19181 0.00001 0.00000 0.00000 0.00000 2.19182 R16 2.04248 0.00000 0.00000 0.00000 0.00000 2.04249 R17 2.04181 0.00000 0.00000 0.00000 0.00000 2.04180 R18 2.93578 0.00000 0.00001 0.00000 0.00001 2.93579 R19 2.06049 0.00000 0.00000 0.00000 0.00000 2.06050 R20 2.06040 0.00000 0.00000 0.00000 0.00000 2.06040 R21 2.95523 0.00000 -0.00001 0.00000 -0.00001 2.95522 R22 2.88413 0.00000 0.00000 0.00000 0.00000 2.88413 R23 2.90170 0.00000 0.00000 0.00000 0.00000 2.90171 R24 2.84683 0.00000 0.00000 0.00000 0.00000 2.84683 R25 2.06379 0.00000 0.00000 0.00000 0.00000 2.06379 R26 2.06365 0.00000 0.00000 0.00000 -0.00001 2.06364 R27 2.06424 0.00000 0.00000 0.00000 0.00000 2.06424 R28 2.06410 0.00000 0.00000 0.00000 0.00000 2.06410 R29 2.58136 0.00000 0.00000 0.00000 0.00000 2.58135 R30 2.04049 0.00000 0.00000 0.00000 0.00000 2.04049 R31 2.78674 0.00000 0.00000 0.00000 -0.00001 2.78674 R32 2.71260 0.00000 -0.00001 0.00000 -0.00001 2.71258 R33 2.64608 0.00000 0.00000 0.00000 0.00000 2.64609 R34 2.64536 0.00000 0.00000 0.00000 0.00000 2.64535 R35 2.61841 0.00000 0.00000 0.00000 0.00000 2.61841 R36 2.04922 0.00000 0.00000 0.00000 0.00000 2.04922 R37 2.64502 0.00000 0.00000 0.00000 0.00001 2.64503 R38 2.04820 0.00000 0.00000 0.00000 0.00000 2.04820 R39 2.64400 0.00000 0.00000 0.00000 0.00000 2.64400 R40 2.61939 0.00000 0.00000 0.00000 0.00000 2.61939 R41 2.04843 0.00000 0.00000 0.00000 0.00000 2.04843 R42 2.04765 0.00000 0.00000 0.00000 0.00000 2.04765 R43 2.63381 0.00000 -0.00001 0.00000 -0.00001 2.63380 R44 2.63594 0.00000 0.00000 0.00000 0.00000 2.63595 R45 2.61785 0.00000 0.00000 0.00000 0.00000 2.61785 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61718 0.00000 -0.00001 0.00000 -0.00001 2.61717 R48 2.62746 0.00000 0.00000 0.00000 0.00000 2.62746 R49 2.04688 0.00000 0.00000 0.00000 0.00000 2.04688 R50 2.61597 0.00000 0.00000 0.00000 0.00000 2.61597 R51 2.04730 0.00000 0.00000 0.00000 0.00000 2.04730 A1 1.56333 0.00000 0.00000 0.00000 0.00000 1.56332 A2 1.86065 0.00000 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0.00000 0.00000 0.00000 -0.00873 D124 -3.13978 0.00000 0.00000 -0.00001 -0.00001 -3.13979 Item Value Threshold Converged? Maximum Force 0.000006 0.000002 NO RMS Force 0.000001 0.000001 NO Maximum Displacement 0.000269 0.000006 NO RMS Displacement 0.000061 0.000004 NO Predicted change in Energy=-7.568071D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992903 7.927696 6.677256 2 9 0 -2.007020 10.812348 2.835645 3 9 0 2.412035 9.469423 -0.000106 4 8 0 1.072979 8.393439 4.471222 5 7 0 1.117255 11.169710 5.084424 6 7 0 2.151769 10.906567 5.914730 7 7 0 2.699657 12.550861 4.462349 8 7 0 -0.511387 7.358192 6.486233 9 7 0 3.789804 4.281863 11.978579 10 6 0 3.071515 11.759339 5.503162 11 6 0 1.464072 12.145319 4.227268 12 6 0 -0.104886 10.396155 5.145307 13 6 0 -0.064488 9.169030 4.193435 14 6 0 -1.365203 8.319457 4.372172 15 6 0 -1.373777 7.104258 3.433541 16 6 0 -1.499387 7.859316 5.800368 17 6 0 -2.209262 7.235657 8.040544 18 6 0 -0.890945 7.007102 7.765334 19 6 0 2.997856 4.744223 11.268428 20 6 0 0.109687 6.428973 8.681398 21 6 0 -0.108404 6.398418 10.064221 22 6 0 0.832816 5.843568 10.916358 23 6 0 2.017518 5.316161 10.389620 24 6 0 2.251299 5.348947 9.010535 25 6 0 1.300616 5.902621 8.167342 26 6 0 0.062454 9.652383 2.751355 27 6 0 1.187979 9.325450 1.997137 28 6 0 1.313257 9.799664 0.701566 29 6 0 0.352941 10.600248 0.105797 30 6 0 -0.775597 10.932569 0.846851 31 6 0 -0.899266 10.457746 2.141288 32 1 0 4.042592 11.816673 5.974259 33 1 0 0.794603 12.524712 3.468781 34 1 0 0.904668 7.946536 5.320426 35 1 0 -2.219801 8.957053 4.135860 36 1 0 -2.757777 7.022038 8.945764 37 1 0 -1.011591 6.825515 10.485837 38 1 0 0.658217 5.825382 11.985909 39 1 0 3.170027 4.940476 8.605435 40 1 0 1.475446 5.924320 7.098191 41 1 0 1.961290 8.705431 2.430151 42 1 0 0.485444 10.953774 -0.909436 43 1 0 -1.558924 11.555840 0.432536 44 1 0 -0.946213 11.045183 4.900697 45 1 0 -0.210281 10.061461 6.177614 46 1 0 -0.494605 6.482336 3.614660 47 1 0 -2.270386 6.502903 3.599947 48 1 0 -1.365057 7.426672 2.389969 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.904198 0.000000 3 F 8.727969 5.419683 0.000000 4 O 4.649183 4.244128 4.789946 0.000000 5 N 5.471852 3.865981 5.515421 2.843528 0.000000 6 N 5.993561 5.175439 6.092488 3.092461 1.352358 7 N 7.660594 5.274599 5.430606 4.464337 2.190559 8 N 2.553184 5.243558 7.421339 2.764457 4.375523 9 N 9.348863 12.642928 13.126230 8.980346 10.105163 10 C 7.268917 5.814117 5.997048 4.048250 2.083780 11 C 6.607224 3.970126 5.092125 3.780088 1.344177 12 C 4.096438 3.020905 5.802499 2.419220 1.447661 13 C 4.035579 2.884010 4.879465 1.404471 2.488593 14 C 2.848912 2.997890 5.891244 2.441315 3.846276 15 C 3.717702 3.808990 5.631723 2.953876 5.045647 16 C 1.733263 4.215171 7.178939 2.944314 4.279965 17 C 1.718012 6.318591 9.539295 4.985342 5.939793 18 C 2.539613 6.326717 8.790606 4.078003 5.342981 19 C 8.191615 11.531814 12.233174 7.951349 9.114025 20 C 3.986079 7.607053 9.482281 4.744749 6.035561 21 C 4.704312 8.679851 10.820090 6.054537 7.004701 22 C 6.078626 9.902088 11.610768 6.935366 7.903173 23 C 6.760626 10.171897 11.196054 6.737153 7.951075 24 C 6.292519 9.279617 9.909380 5.591309 7.112080 25 C 4.975498 7.966985 8.981343 4.462880 6.105753 26 C 5.265211 2.373888 3.622781 2.358822 2.976256 27 C 6.429386 3.622426 2.346917 2.646311 3.596892 28 C 7.599747 4.074807 1.344885 4.030571 4.596181 29 C 7.843550 3.614757 2.351563 4.944228 5.069042 30 C 6.923823 2.342254 3.608203 4.795881 4.647166 31 C 5.599954 1.354619 4.065349 3.685065 3.638035 32 H 8.069482 6.888931 6.622789 4.774542 3.125374 33 H 6.765507 3.343971 4.897351 4.260258 2.133176 34 H 4.127034 4.781729 5.735800 0.974269 3.238786 35 H 2.848853 2.275511 6.230781 3.357459 4.114799 36 H 2.453900 7.229359 10.618155 6.047889 6.865056 37 H 4.432345 8.683959 11.343124 6.555869 7.251156 38 H 6.777330 10.756424 12.649880 7.952199 8.740884 39 H 7.114989 9.724771 9.754038 5.780337 7.444108 40 H 4.914961 7.361364 7.989416 3.627602 5.630068 41 H 6.571667 4.511208 2.587084 2.247755 3.718901 42 H 8.877722 4.500890 2.596523 5.987653 6.030935 43 H 7.363170 2.555094 4.506532 5.765299 5.380622 44 H 4.130839 2.333230 6.146439 3.360555 2.075371 45 H 3.541975 3.867926 6.737304 2.709396 2.045881 46 H 4.208332 4.652232 5.517044 2.615977 5.170084 47 H 3.467261 4.384613 6.609515 3.938444 5.954735 48 H 4.613214 3.474700 4.914439 3.348174 5.237584 6 7 8 9 10 6 N 0.000000 7 N 2.261259 0.000000 8 N 4.473251 6.432007 0.000000 9 N 9.129081 11.227576 7.624297 0.000000 10 C 1.320054 1.359440 5.759662 9.917642 0.000000 11 C 2.203398 1.321513 5.649951 11.283873 2.088244 12 C 2.438242 3.602034 3.345526 9.962268 3.475033 13 C 3.300559 4.376024 2.955635 9.967369 4.273126 14 C 4.630520 5.868219 2.474326 10.036618 5.726814 15 C 5.748333 6.878720 3.182315 10.375266 6.761194 16 C 4.757075 6.436836 1.302950 8.885043 6.015951 17 C 6.083853 8.071701 2.305142 7.760271 7.401934 18 C 5.280973 7.384808 1.379648 6.862053 6.588040 19 C 8.206852 10.361237 6.482053 1.159859 9.080505 20 C 5.645653 7.873108 2.463317 5.387461 6.876512 21 C 6.530701 8.781727 3.726333 4.831211 7.723640 22 C 7.238085 9.493529 4.871034 3.508706 8.325312 23 C 7.162073 9.377565 5.079535 2.595296 8.154932 24 C 6.362472 8.529629 4.247541 3.509266 7.353064 25 C 5.553215 7.738435 2.868478 4.832023 6.673461 26 C 3.993139 4.275923 4.420624 11.308284 4.589789 27 C 4.333169 4.331941 5.187478 11.482005 4.665162 28 C 5.394944 4.861550 6.538538 12.796501 5.476050 29 C 6.088786 5.318976 7.208879 13.881533 6.153510 30 C 5.852653 5.269543 6.681961 13.747368 6.096315 31 C 4.873307 4.766623 5.351283 12.526021 5.363157 32 H 2.099297 2.151367 6.393660 9.637900 1.080837 33 H 3.231557 2.148741 6.124015 12.220166 3.147830 34 H 3.266533 5.015783 1.926257 8.129258 4.389315 35 H 5.106429 6.101075 3.316518 10.930737 6.141690 36 H 6.955600 8.969530 3.347919 7.718636 8.262819 37 H 6.896147 9.101392 4.065806 5.634877 8.114273 38 H 8.056572 10.295800 5.827857 3.491324 9.113828 39 H 6.623518 8.677809 4.887656 3.492276 7.492043 40 H 5.165344 7.235841 2.525467 5.645539 6.256118 41 H 4.125963 4.411614 4.937710 10.681006 4.472399 42 H 7.024821 6.025736 8.283586 14.884023 6.961186 43 H 6.651711 5.946845 7.440755 14.657106 6.869762 44 H 3.262664 3.968826 4.036942 10.875145 4.124939 45 H 2.522418 4.196067 2.737440 9.113486 3.756043 46 H 5.645125 6.910056 3.002222 9.651600 6.643073 47 H 6.656270 7.875459 3.486581 10.576408 7.732287 48 H 6.074675 6.861047 4.184832 11.331542 6.938815 11 12 13 14 15 11 C 0.000000 12 C 2.522697 0.000000 13 C 3.346033 1.553553 0.000000 14 C 4.760569 2.549277 1.563836 0.000000 15 C 5.839151 3.921328 2.560266 1.535516 0.000000 16 C 5.443028 2.968045 2.521215 1.506480 2.487521 17 C 7.220751 4.774887 4.810223 3.917144 4.683992 18 C 6.668230 4.355240 4.256222 3.668889 4.359701 19 C 10.329891 8.891791 8.888892 8.909374 9.277197 20 C 7.372262 5.318695 5.261185 4.931396 5.495150 21 C 8.340837 6.338582 6.491868 6.137537 6.787141 22 C 9.211649 7.410153 7.553909 7.334009 7.902590 23 C 9.215111 7.603535 7.587625 7.528099 7.942619 24 C 8.348056 6.779816 6.569655 6.589191 6.879328 25 C 7.383913 5.594638 5.322112 5.229819 5.568229 26 C 3.218320 2.512410 1.526217 2.538098 3.003511 27 C 3.605741 3.567755 2.533153 3.629263 3.682329 28 C 4.237383 4.702527 3.806445 4.778965 4.684982 29 C 4.539645 5.064377 4.351024 5.133807 5.126147 30 C 4.232505 4.383413 3.849073 4.427626 4.658836 31 C 3.575553 3.107888 2.562996 3.125095 3.625047 32 H 3.131893 4.461682 5.200909 6.636373 7.615718 33 H 1.080477 2.854921 3.538893 4.813008 5.838188 34 H 4.374666 2.655277 1.924543 2.488086 3.075887 35 H 4.872814 2.750067 2.166478 1.092112 2.154497 36 H 8.144705 5.732885 5.869243 4.953817 5.683908 37 H 8.578980 6.487900 6.781105 6.303476 7.067089 38 H 10.039299 8.262453 8.510285 8.263392 8.882991 39 H 8.601651 7.243064 6.914370 7.064443 7.216412 40 H 6.851508 5.129182 4.619215 4.608378 4.789570 41 H 3.912759 3.807847 2.725411 3.871172 3.833173 42 H 5.363135 6.108956 5.433878 6.185459 6.094008 43 H 4.887329 5.066489 4.698357 5.102199 5.371862 44 H 2.733730 1.090368 2.190344 2.807930 4.226848 45 H 3.309043 1.090314 2.180517 2.761892 4.198656 46 H 6.023378 4.220514 2.781781 2.169511 1.092032 47 H 6.795334 4.715394 3.510904 2.171533 1.092349 48 H 5.800454 4.242375 2.824850 2.173980 1.092277 16 17 18 19 20 16 C 0.000000 17 C 2.431309 0.000000 18 C 2.226558 1.365994 0.000000 19 C 7.734900 6.613665 5.702198 0.000000 20 C 3.596572 2.537510 1.474677 4.227603 0.000000 21 C 4.716937 3.034772 2.503547 3.719588 1.400248 22 C 5.972919 4.411627 3.775462 2.453551 2.420880 23 C 6.316445 5.202719 4.266768 1.435438 2.792165 24 C 5.538481 4.939349 3.764798 2.453797 2.421010 25 C 4.155867 3.756635 2.486851 3.720114 1.399861 26 C 3.866641 6.243139 5.748605 10.259003 6.749667 27 C 4.882218 7.240943 6.555056 10.498577 7.364213 28 C 6.137890 8.534804 7.909091 11.834438 8.745733 29 C 6.585739 8.991416 8.551400 12.879943 9.539373 30 C 5.874188 8.214120 7.955375 12.694244 9.079990 31 C 4.527787 6.848298 6.598251 11.451489 7.747390 32 H 6.812081 8.021279 7.118968 8.896024 7.198864 33 H 5.697773 7.609096 7.193432 11.234982 8.049753 34 H 2.453046 4.195349 3.175585 7.072126 3.772416 35 H 2.120050 4.267304 4.329117 9.790067 5.699090 36 H 3.489712 1.079779 2.208778 6.611393 2.940062 37 H 4.822894 2.753559 2.729225 4.584746 2.161136 38 H 6.859523 5.077127 4.648615 2.675369 3.403675 39 H 6.179924 5.875688 4.633380 2.675759 3.403979 40 H 3.778648 4.023022 2.686503 4.593609 2.150934 41 H 4.904137 7.143546 6.283609 9.740676 6.905706 42 H 7.650928 10.059224 9.629242 13.898601 10.611273 43 H 6.517781 8.773182 8.654891 13.585983 9.854581 44 H 3.356361 5.095726 4.951293 9.788043 6.059540 45 H 2.579448 3.930853 3.509027 8.030041 4.423380 46 H 2.771819 4.805830 4.202447 8.590605 5.102926 47 H 2.697434 4.501063 4.416732 9.468523 5.611717 48 H 3.440356 5.716482 5.412519 10.249760 6.538528 21 22 23 24 25 21 C 0.000000 22 C 1.385601 0.000000 23 C 2.407635 1.399689 0.000000 24 C 2.789237 2.426707 1.399144 0.000000 25 C 2.414395 2.789160 2.407572 1.386120 0.000000 26 C 8.005965 9.042555 8.998232 7.904931 6.702736 27 C 8.679053 9.581343 9.337895 8.132095 7.056902 28 C 10.062251 10.964647 10.698418 9.472474 8.421693 29 C 10.818429 11.820512 11.681155 10.510674 9.378394 30 C 10.293860 11.396485 11.419717 10.343339 9.121437 31 C 8.937364 10.064423 10.147832 9.122086 7.867780 32 H 7.957137 8.390768 8.114985 7.366083 6.877794 33 H 9.046918 10.005276 10.067608 9.182843 8.135393 34 H 5.091814 5.978469 5.818422 4.709330 3.526938 35 H 6.793385 8.061477 8.385731 7.534695 6.162446 36 H 2.942622 4.261970 5.272397 5.281503 4.281306 37 H 1.084398 2.133402 3.385692 3.873399 3.401978 38 H 2.146850 1.083862 2.157578 3.408482 3.872996 39 H 3.873211 3.408591 2.157019 1.083981 2.147638 40 H 3.395686 3.872711 3.390753 2.142443 1.083568 41 H 8.239233 9.026595 8.651211 7.392668 6.419314 42 H 11.896431 12.887369 12.720007 11.529881 10.419527 43 H 11.021450 12.176247 12.282835 11.252795 9.998154 44 H 6.996880 8.149228 8.469573 7.717639 6.493470 45 H 5.341721 6.429181 6.724727 6.024335 4.851575 46 H 6.461658 7.448816 7.319208 6.159548 4.928062 47 H 6.817031 7.974613 8.117520 7.145048 5.828678 48 H 7.844145 8.946293 8.938147 7.824760 6.542673 26 27 28 29 30 26 C 0.000000 27 C 1.393749 0.000000 28 C 2.405792 1.385308 0.000000 29 C 2.825209 2.428902 1.384948 0.000000 30 C 2.443019 2.785968 2.380734 1.390394 0.000000 31 C 1.394883 2.378963 2.720501 2.394065 1.384311 32 H 5.559925 5.492951 6.270477 7.037902 7.091326 33 H 3.049757 3.543410 3.918209 3.899780 3.446007 34 H 3.196774 3.609143 4.993485 5.876984 5.634940 35 H 2.758446 4.040150 4.998686 5.055738 4.099508 36 H 7.296788 8.316135 9.604963 10.031209 9.209434 37 H 8.304635 9.118432 10.487251 11.129051 10.480154 38 H 10.013883 10.597485 11.981669 12.807404 12.337657 39 H 8.131994 8.174724 9.462053 10.593056 10.567344 40 H 5.898303 6.137676 7.480735 8.486335 8.320396 41 H 2.146035 1.081635 2.145996 3.402901 3.867496 42 H 3.908188 3.404874 2.147690 1.083161 2.162226 43 H 3.410123 3.868862 3.377270 2.162207 1.083386 44 H 2.752630 3.992857 4.928409 4.987667 4.058996 45 H 3.461355 4.469142 5.690062 6.121639 5.430970 46 H 3.332387 3.678419 4.770654 5.476097 5.248265 47 H 4.010171 4.743001 5.666722 5.989921 5.425483 48 H 2.668740 3.205880 3.956660 4.270894 3.875563 31 32 33 34 35 31 C 0.000000 32 H 6.400024 0.000000 33 H 2.983920 4.162712 0.000000 34 H 4.434780 5.025139 4.939676 0.000000 35 H 2.823865 7.125637 4.718032 3.490938 0.000000 36 H 7.845957 8.835348 8.537925 5.235578 5.212377 37 H 9.101495 8.414912 9.218582 5.622295 6.806279 38 H 10.990957 9.137259 10.837025 6.999193 8.928249 39 H 9.422559 7.413942 9.463007 4.995952 8.072190 40 H 7.124752 6.524821 7.563157 2.752380 5.623853 41 H 3.367020 5.154837 4.126356 3.169552 4.522640 42 H 3.386795 7.796355 4.661782 6.930398 6.063024 43 H 2.135601 7.883890 3.961892 6.556511 4.572205 44 H 2.821635 5.160999 2.696262 3.633668 2.562672 45 H 4.113839 4.605328 3.796732 2.539841 3.070285 46 H 4.258927 7.389791 6.180101 2.647921 3.061401 47 H 4.432656 8.586454 6.758221 3.889099 2.512491 48 H 3.076721 7.833384 5.640743 3.742925 2.474022 36 37 38 39 40 36 H 0.000000 37 H 2.336581 0.000000 38 H 4.726889 2.457385 0.000000 39 H 6.291866 4.957340 4.303470 0.000000 40 H 4.747492 4.298099 4.956556 2.472113 0.000000 41 H 8.219283 8.790118 10.065048 7.332808 5.455384 42 H 11.095134 12.212120 13.878768 11.571496 9.507765 43 H 9.719448 11.124046 13.085653 11.529194 9.238635 44 H 5.985819 7.000261 8.945432 8.242328 6.075907 45 H 4.836371 5.447406 7.241198 6.598886 4.561258 46 H 5.816691 6.899139 8.475754 6.380807 4.040726 47 H 5.393033 7.007434 8.908430 7.556070 5.157880 48 H 6.714301 8.125848 9.936792 8.085801 5.700251 41 42 43 44 45 41 H 0.000000 42 H 4.287891 0.000000 43 H 4.950475 2.518494 0.000000 44 H 4.475668 5.984617 4.538794 0.000000 45 H 4.538503 7.176805 6.087522 1.771954 0.000000 46 H 3.518043 6.435969 6.082691 4.762081 4.411316 47 H 4.911887 6.909370 6.005901 4.906902 4.853013 48 H 3.563905 5.172125 4.573747 4.424116 4.756246 46 47 48 46 H 0.000000 47 H 1.775961 0.000000 48 H 1.774633 1.771162 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2319117 0.0729731 0.0655469 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.4758885633 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4334323546 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-13308.chk" B after Tr= 0.000007 0.000000 0.000002 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 7.55D-15 for 3655. Iteration 1 A*A^-1 deviation from orthogonality is 2.47D-15 for 3672 3511. Iteration 1 A^-1*A deviation from unit magnitude is 7.11D-15 for 3655. Iteration 1 A^-1*A deviation from orthogonality is 1.96D-15 for 3672 3511. Error on total polarization charges = 0.01037 SCF Done: E(RwB97XD) = -1794.99735037 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 0.000000291 0.000001387 0.000001275 2 9 0.000000690 0.000001646 0.000001343 3 9 -0.000001918 -0.000000508 -0.000000564 4 8 -0.000000452 -0.000000384 -0.000000478 5 7 0.000001336 -0.000001808 0.000001080 6 7 0.000000958 -0.000001178 -0.000000442 7 7 0.000003157 -0.000001346 -0.000000398 8 7 0.000000406 -0.000000146 0.000000430 9 7 -0.000000642 -0.000003161 -0.000002208 10 6 0.000001929 -0.000001157 -0.000000820 11 6 0.000001791 -0.000000294 -0.000000116 12 6 0.000001736 0.000001118 0.000000490 13 6 0.000000394 0.000000608 0.000000898 14 6 -0.000001095 0.000001166 0.000000042 15 6 -0.000002073 0.000001045 0.000000195 16 6 -0.000000718 0.000002061 0.000000362 17 6 0.000000590 0.000001445 0.000001070 18 6 -0.000001209 0.000000784 0.000000718 19 6 0.000000461 -0.000002027 -0.000001463 20 6 -0.000000227 -0.000000359 -0.000000487 21 6 0.000000491 -0.000000738 0.000000208 22 6 0.000000863 -0.000001000 -0.000000912 23 6 -0.000000625 -0.000002038 -0.000001700 24 6 -0.000000619 -0.000001874 -0.000000557 25 6 -0.000000044 -0.000000703 -0.000000476 26 6 -0.000000049 0.000001379 -0.000000342 27 6 -0.000001261 -0.000000072 0.000000006 28 6 -0.000000165 -0.000000381 -0.000000293 29 6 -0.000000998 0.000001075 0.000000420 30 6 -0.000000792 0.000001155 0.000001383 31 6 -0.000000060 0.000000678 0.000000568 32 1 0.000001810 -0.000002588 -0.000001327 33 1 0.000001552 0.000000122 0.000000119 34 1 -0.000000182 -0.000000360 -0.000000485 35 1 -0.000000362 0.000001839 0.000001142 36 1 0.000000387 0.000001445 0.000000680 37 1 0.000001067 0.000000180 0.000000292 38 1 0.000000884 -0.000001101 -0.000000365 39 1 -0.000000975 -0.000002227 -0.000001688 40 1 -0.000000982 -0.000001179 -0.000001012 41 1 -0.000001269 -0.000000492 -0.000000718 42 1 -0.000000870 0.000000897 0.000000022 43 1 0.000000056 0.000001933 0.000001121 44 1 0.000001330 0.000000827 0.000000872 45 1 0.000001069 0.000000001 0.000000479 46 1 -0.000001749 0.000000724 0.000000254 47 1 -0.000001885 0.000002095 0.000000822 48 1 -0.000002026 0.000001509 0.000000561 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003161 RMS 0.000001140 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000000886 RMS 0.000000228 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= -4.42D-10 DEPred=-7.57D-10 R= 5.84D-01 Trust test= 5.84D-01 RLast= 2.56D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 0 -1 0 0 0 -1 0 0 -1 0 0 -1 0 -1 0 ITU= -1 -1 0 -1 0 -1 0 0 0 0 -1 -1 0 -1 0 -1 0 0 -1 0 ITU= -1 0 -1 -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 ITU= -1 -1 0 -1 0 -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 ITU= -1 -1 0 -1 -1 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 0 0 -1 0 Eigenvalues --- 0.00002 0.00256 0.00357 0.00443 0.00619 Eigenvalues --- 0.00801 0.00972 0.01003 0.01387 0.01543 Eigenvalues --- 0.01631 0.01839 0.01927 0.01969 0.01995 Eigenvalues --- 0.02009 0.02081 0.02110 0.02140 0.02199 Eigenvalues --- 0.02212 0.02241 0.02261 0.02336 0.02367 Eigenvalues --- 0.02402 0.02534 0.02647 0.02745 0.02897 Eigenvalues --- 0.03090 0.03709 0.03875 0.04305 0.04695 Eigenvalues --- 0.04772 0.05134 0.05189 0.05397 0.05429 Eigenvalues --- 0.05639 0.05840 0.06500 0.06772 0.07464 Eigenvalues --- 0.07823 0.08305 0.08639 0.09030 0.10589 Eigenvalues --- 0.12300 0.13138 0.13613 0.13781 0.14155 Eigenvalues --- 0.14414 0.14871 0.15096 0.15306 0.15603 Eigenvalues --- 0.15768 0.15789 0.15882 0.16055 0.16143 Eigenvalues --- 0.17164 0.18606 0.19054 0.19735 0.20451 Eigenvalues --- 0.20720 0.21323 0.21764 0.21990 0.22180 Eigenvalues --- 0.22688 0.23097 0.23314 0.23871 0.24198 Eigenvalues --- 0.24687 0.24874 0.26024 0.26605 0.28476 Eigenvalues --- 0.28937 0.29060 0.29720 0.30677 0.31370 Eigenvalues --- 0.31786 0.31936 0.33291 0.33946 0.34208 Eigenvalues --- 0.34471 0.34621 0.34881 0.35146 0.35348 Eigenvalues --- 0.35427 0.35504 0.35576 0.35622 0.35777 Eigenvalues --- 0.35788 0.36398 0.36524 0.36810 0.37355 Eigenvalues --- 0.37662 0.38574 0.39349 0.40148 0.41261 Eigenvalues --- 0.42917 0.43414 0.43743 0.44322 0.45166 Eigenvalues --- 0.45315 0.45843 0.47043 0.47934 0.48114 Eigenvalues --- 0.48364 0.49268 0.49752 0.50612 0.51606 Eigenvalues --- 0.52310 0.53523 0.54061 0.55817 0.58375 Eigenvalues --- 0.58759 0.65320 1.27123 Eigenvalue 1 is 1.70D-05 Eigenvector: D101 D50 D106 D48 D59 1 0.26740 -0.22537 -0.21367 -0.20403 0.19688 D62 D57 D19 D60 D58 1 0.18689 0.18434 0.18019 0.17435 0.17139 En-DIIS/RFO-DIIS IScMMF= 0 using points: 171 170 169 168 167 RFO step: Lambda=-2.66746555D-11. DidBck=T Rises=F RFO-DIIS coefs: 0.19395 0.02138 0.34733 0.43522 0.00212 Iteration 1 RMS(Cart)= 0.00001081 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27539 0.00000 0.00000 0.00000 0.00000 3.27539 R2 3.24657 0.00000 0.00000 0.00000 0.00000 3.24657 R3 2.55986 0.00000 0.00000 0.00000 0.00000 2.55986 R4 2.54146 0.00000 0.00000 0.00000 0.00000 2.54146 R5 2.65406 0.00000 0.00000 0.00000 0.00000 2.65406 R6 1.84110 0.00000 0.00000 0.00000 0.00000 1.84110 R7 2.55559 0.00000 0.00000 0.00000 0.00000 2.55558 R8 2.54013 0.00000 0.00000 0.00000 0.00000 2.54013 R9 2.73568 0.00000 0.00000 0.00000 0.00000 2.73568 R10 2.49454 0.00000 0.00000 0.00000 0.00000 2.49454 R11 2.56897 0.00000 0.00000 0.00000 0.00000 2.56897 R12 2.49730 0.00000 0.00000 0.00000 0.00000 2.49730 R13 2.46222 0.00000 0.00000 0.00000 0.00000 2.46222 R14 2.60716 0.00000 0.00000 0.00000 0.00000 2.60716 R15 2.19182 0.00000 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3.10872 D107 -3.13280 0.00000 0.00000 0.00000 0.00000 -3.13280 D108 -0.00193 0.00000 -0.00001 0.00000 -0.00001 -0.00194 D109 3.13917 0.00000 0.00000 0.00000 0.00000 3.13917 D110 -0.00043 0.00000 0.00000 0.00000 0.00000 -0.00043 D111 0.00235 0.00000 0.00000 0.00000 0.00000 0.00235 D112 -3.13725 0.00000 0.00000 0.00000 0.00000 -3.13725 D113 -3.14042 0.00000 -0.00001 0.00000 -0.00001 -3.14043 D114 0.00063 0.00000 0.00000 0.00000 0.00000 0.00062 D115 -0.00083 0.00000 0.00000 0.00000 -0.00001 -0.00083 D116 3.14022 0.00000 0.00000 0.00000 0.00000 3.14022 D117 0.00069 0.00000 0.00000 0.00000 0.00000 0.00069 D118 3.14116 0.00000 0.00000 0.00000 0.00000 3.14116 D119 -3.14036 0.00000 0.00000 0.00000 0.00000 -3.14036 D120 0.00012 0.00000 0.00000 0.00000 0.00000 0.00012 D121 3.13176 0.00000 0.00000 0.00000 0.00000 3.13176 D122 0.00071 0.00000 0.00000 0.00000 0.00000 0.00072 D123 -0.00873 0.00000 0.00000 0.00000 0.00000 -0.00873 D124 -3.13979 0.00000 0.00001 0.00000 0.00001 -3.13978 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000067 0.000006 NO RMS Displacement 0.000011 0.000004 NO Predicted change in Energy=-5.193432D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992901 7.927698 6.677252 2 9 0 -2.007024 10.812341 2.835646 3 9 0 2.412023 9.469419 -0.000118 4 8 0 1.072985 8.393448 4.471218 5 7 0 1.117254 11.169710 5.084432 6 7 0 2.151756 10.906574 5.914755 7 7 0 2.699671 12.550846 4.462358 8 7 0 -0.511383 7.358199 6.486234 9 7 0 3.789797 4.281855 11.978578 10 6 0 3.071511 11.759338 5.503188 11 6 0 1.464086 12.145306 4.227266 12 6 0 -0.104887 10.396158 5.145306 13 6 0 -0.064485 9.169035 4.193432 14 6 0 -1.365200 8.319459 4.372169 15 6 0 -1.373770 7.104254 3.433545 16 6 0 -1.499383 7.859323 5.800367 17 6 0 -2.209262 7.235664 8.040543 18 6 0 -0.890945 7.007109 7.765335 19 6 0 2.997855 4.744220 11.268424 20 6 0 0.109688 6.428978 8.681398 21 6 0 -0.108403 6.398419 10.064220 22 6 0 0.832817 5.843567 10.916356 23 6 0 2.017517 5.316159 10.389616 24 6 0 2.251299 5.348948 9.010532 25 6 0 1.300617 5.902627 8.167340 26 6 0 0.062454 9.652388 2.751352 27 6 0 1.187976 9.325454 1.997132 28 6 0 1.313250 9.799664 0.701558 29 6 0 0.352930 10.600246 0.105792 30 6 0 -0.775607 10.932565 0.846849 31 6 0 -0.899271 10.457744 2.141285 32 1 0 4.042582 11.816671 5.974295 33 1 0 0.794630 12.524692 3.468765 34 1 0 0.904679 7.946544 5.320422 35 1 0 -2.219799 8.957053 4.135855 36 1 0 -2.757779 7.022044 8.945759 37 1 0 -1.011589 6.825518 10.485838 38 1 0 0.658219 5.825380 11.985908 39 1 0 3.170026 4.940477 8.605431 40 1 0 1.475447 5.924326 7.098189 41 1 0 1.961288 8.705436 2.430144 42 1 0 0.485431 10.953772 -0.909442 43 1 0 -1.558935 11.555835 0.432534 44 1 0 -0.946214 11.045187 4.900693 45 1 0 -0.210289 10.061461 6.177612 46 1 0 -0.494591 6.482342 3.614663 47 1 0 -2.270373 6.502894 3.599961 48 1 0 -1.365060 7.426663 2.389971 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.904188 0.000000 3 F 8.727965 5.419683 0.000000 4 O 4.649187 4.244124 4.789946 0.000000 5 N 5.471846 3.865988 5.515438 2.843522 0.000000 6 N 5.993547 5.175446 6.092526 3.092467 1.352357 7 N 7.660589 5.274615 5.430619 4.464319 2.190560 8 N 2.553184 5.243551 7.421342 2.764462 4.375514 9 N 9.348862 12.642926 13.126242 8.980352 10.105161 10 C 7.268905 5.814129 5.997084 4.048244 2.083779 11 C 6.607222 3.970140 5.092124 3.780068 1.344178 12 C 4.096435 3.020904 5.802506 2.419220 1.447659 13 C 4.035579 2.884007 4.879466 1.404470 2.488591 14 C 2.848912 2.997883 5.891240 2.441317 3.846274 15 C 3.717699 3.808990 5.631720 2.953878 5.045647 16 C 1.733262 4.215162 7.178937 2.944318 4.279955 17 C 1.718011 6.318582 9.539295 4.985347 5.939783 18 C 2.539612 6.326710 8.790610 4.078010 5.342972 19 C 8.191615 11.531811 12.233182 7.951352 9.114019 20 C 3.986079 7.607047 9.482286 4.744755 6.035552 21 C 4.704315 8.679848 10.820097 6.054543 7.004695 22 C 6.078628 9.902085 11.610775 6.935371 7.903166 23 C 6.760627 10.171893 11.196060 6.737157 7.951070 24 C 6.292518 9.279612 9.909386 5.591313 7.112073 25 C 4.975498 7.966979 8.981347 4.462883 6.105744 26 C 5.265211 2.373886 3.622780 2.358821 2.976261 27 C 6.429385 3.622425 2.346917 2.646311 3.596902 28 C 7.599744 4.074808 1.344884 4.030571 4.596196 29 C 7.843544 3.614757 2.351563 4.944227 5.069056 30 C 6.923815 2.342254 3.608204 4.795879 4.647179 31 C 5.599948 1.354618 4.065349 3.685064 3.638046 32 H 8.069466 6.888942 6.622833 4.774536 3.125373 33 H 6.765511 3.343987 4.897326 4.260231 2.133177 34 H 4.127042 4.781727 5.735798 0.974268 3.238777 35 H 2.848852 2.275503 6.230775 3.357461 4.114800 36 H 2.453899 7.229349 10.618155 6.047894 6.865047 37 H 4.432350 8.683956 11.343130 6.555876 7.251149 38 H 6.777333 10.756421 12.649888 7.952205 8.740878 39 H 7.114987 9.724765 9.754043 5.780339 7.444102 40 H 4.914959 7.361356 7.989419 3.627605 5.630059 41 H 6.571666 4.511206 2.587084 2.247755 3.718909 42 H 8.877716 4.500890 2.596523 5.987653 6.030950 43 H 7.363161 2.555096 4.506532 5.765298 5.380636 44 H 4.130838 2.333229 6.146441 3.360555 2.075371 45 H 3.541965 3.867921 6.737312 2.709398 2.045881 46 H 4.208333 4.652227 5.517035 2.615972 5.170076 47 H 3.467251 4.384617 6.609514 3.938442 5.954732 48 H 4.613207 3.474703 4.914442 3.348182 5.237595 6 7 8 9 10 6 N 0.000000 7 N 2.261260 0.000000 8 N 4.473239 6.431992 0.000000 9 N 9.129076 11.227562 7.624296 0.000000 10 C 1.320054 1.359440 5.759647 9.917629 0.000000 11 C 2.203398 1.321514 5.649939 11.283866 2.088243 12 C 2.438240 3.602033 3.345523 9.962272 3.475031 13 C 3.300563 4.376016 2.955636 9.967372 4.273124 14 C 4.630519 5.868214 2.474327 10.036618 5.726811 15 C 5.748336 6.878716 3.182311 10.375256 6.761194 16 C 4.757062 6.436824 1.302951 8.885043 6.015937 17 C 6.083833 8.071690 2.305143 7.760272 7.401915 18 C 5.280956 7.384795 1.379649 6.862053 6.588022 19 C 8.206843 10.361219 6.482051 1.159858 9.080488 20 C 5.645637 7.873092 2.463316 5.387461 6.876492 21 C 6.530685 8.781714 3.726333 4.831208 7.723621 22 C 7.238070 9.493515 4.871033 3.508702 8.325292 23 C 7.162063 9.377549 5.079533 2.595296 8.154915 24 C 6.362465 8.529611 4.247539 3.509267 7.353048 25 C 5.553203 7.738414 2.868476 4.832023 6.673442 26 C 3.993154 4.275922 4.420626 11.308289 4.589799 27 C 4.333196 4.331941 5.187480 11.482013 4.665182 28 C 5.394976 4.861561 6.538540 12.796510 5.476079 29 C 6.088814 5.318993 7.208879 13.881540 6.153539 30 C 5.852675 5.269563 6.681958 13.747372 6.096340 31 C 4.873324 4.766638 5.351281 12.526024 5.363174 32 H 2.099296 2.151366 6.393641 9.637882 1.080837 33 H 3.231557 2.148742 6.124005 12.220160 3.147829 34 H 3.266529 5.015762 1.926265 8.129261 4.389301 35 H 5.106428 6.101077 3.316519 10.930738 6.141690 36 H 6.955580 8.969521 3.347919 7.718638 8.262801 37 H 6.896127 9.101381 4.065807 5.634873 8.114251 38 H 8.056555 10.295786 5.827857 3.491318 9.113808 39 H 6.623514 8.677788 4.887653 3.492279 7.492028 40 H 5.165337 7.235820 2.525465 5.645540 6.256102 41 H 4.125991 4.411607 4.937714 10.681016 4.472416 42 H 7.024851 6.025756 8.283587 14.884031 6.961219 43 H 6.651730 5.946869 7.440752 14.657109 6.869787 44 H 3.262660 3.968831 4.036941 10.875151 4.124939 45 H 2.522413 4.196069 2.737431 9.113492 3.756041 46 H 5.645122 6.910039 3.002220 9.651590 6.643063 47 H 6.656267 7.875454 3.486568 10.576383 7.732282 48 H 6.074692 6.861055 4.184832 11.331537 6.938829 11 12 13 14 15 11 C 0.000000 12 C 2.522696 0.000000 13 C 3.346022 1.553553 0.000000 14 C 4.760563 2.549276 1.563836 0.000000 15 C 5.839146 3.921329 2.560269 1.535517 0.000000 16 C 5.443019 2.968039 2.521214 1.506480 2.487520 17 C 7.220745 4.774883 4.810223 3.917145 4.683988 18 C 6.668221 4.355237 4.256225 3.668891 4.359697 19 C 10.329880 8.891793 8.888893 8.909373 9.277187 20 C 7.372252 5.318694 5.261186 4.931396 5.495144 21 C 8.340832 6.338584 6.491871 6.137539 6.787136 22 C 9.211641 7.410154 7.553912 7.334010 7.902583 23 C 9.215101 7.603537 7.587626 7.528098 7.942608 24 C 8.348043 6.779817 6.569655 6.589189 6.879318 25 C 7.383898 5.594636 5.322111 5.229817 5.568220 26 C 3.218313 2.512412 1.526217 2.538098 3.003517 27 C 3.605733 3.567760 2.533153 3.629261 3.682330 28 C 4.237382 4.702533 3.806446 4.778962 4.684982 29 C 4.539650 5.064381 4.351023 5.133802 5.126148 30 C 4.232516 4.383416 3.849072 4.427620 4.658837 31 C 3.575562 3.107890 2.562995 3.125090 3.625048 32 H 3.131892 4.461679 5.200908 6.636369 7.615717 33 H 1.080477 2.854922 3.538878 4.813002 5.838180 34 H 4.374647 2.655278 1.924544 2.488091 3.075887 35 H 4.872815 2.750067 2.166479 1.092112 2.154499 36 H 8.144701 5.732881 5.869243 4.953816 5.683903 37 H 8.578976 6.487901 6.781109 6.303479 7.067086 38 H 10.039293 8.262456 8.510288 8.263394 8.882984 39 H 8.601635 7.243065 6.914369 7.064440 7.216400 40 H 6.851491 5.129180 4.619214 4.608375 4.789559 41 H 3.912744 3.807851 2.725411 3.871170 3.833172 42 H 5.363142 6.108960 5.433877 6.185455 6.094010 43 H 4.887344 5.066491 4.698357 5.102194 5.371864 44 H 2.733736 1.090368 2.190344 2.807931 4.226852 45 H 3.309047 1.090315 2.180516 2.761885 4.198650 46 H 6.023360 4.220509 2.781778 2.169511 1.092032 47 H 6.795330 4.715392 3.510905 2.171532 1.092348 48 H 5.800459 4.242383 2.824859 2.173981 1.092277 16 17 18 19 20 16 C 0.000000 17 C 2.431309 0.000000 18 C 2.226559 1.365993 0.000000 19 C 7.734899 6.613666 5.702198 0.000000 20 C 3.596573 2.537512 1.474677 4.227603 0.000000 21 C 4.716939 3.034775 2.503547 3.719586 1.400249 22 C 5.972920 4.411630 3.775462 2.453550 2.420880 23 C 6.316445 5.202721 4.266768 1.435438 2.792165 24 C 5.538480 4.939350 3.764799 2.453797 2.421011 25 C 4.155866 3.756636 2.486852 3.720114 1.399861 26 C 3.866641 6.243139 5.748608 10.259006 6.749670 27 C 4.882217 7.240944 6.555059 10.498582 7.364217 28 C 6.137889 8.534804 7.909094 11.834444 8.745737 29 C 6.585735 8.991413 8.551401 12.879946 9.539374 30 C 5.874182 8.214114 7.955373 12.694245 9.079989 31 C 4.527781 6.848293 6.598248 11.451489 7.747388 32 H 6.812065 8.021256 7.118946 8.896000 7.198840 33 H 5.697766 7.609095 7.193427 11.234974 8.049746 34 H 2.453053 4.195358 3.175594 7.072128 3.772423 35 H 2.120050 4.267303 4.329118 9.790067 5.699091 36 H 3.489712 1.079779 2.208777 6.611398 2.940065 37 H 4.822897 2.753563 2.729225 4.584744 2.161136 38 H 6.859525 5.077130 4.648616 2.675366 3.403675 39 H 6.179922 5.875689 4.633381 2.675760 3.403980 40 H 3.778646 4.023023 2.686506 4.593608 2.150935 41 H 4.904137 7.143549 6.283615 9.740683 6.905712 42 H 7.650925 10.059221 9.629243 13.898606 10.611275 43 H 6.517775 8.773175 8.654888 13.585984 9.854579 44 H 3.356358 5.095724 4.951292 9.788047 6.059541 45 H 2.579436 3.930844 3.509020 8.030044 4.423377 46 H 2.771820 4.805830 4.202446 8.590594 5.102921 47 H 2.697426 4.501050 4.416717 9.468499 5.611697 48 H 3.440354 5.716477 5.412517 10.249754 6.538525 21 22 23 24 25 21 C 0.000000 22 C 1.385601 0.000000 23 C 2.407635 1.399689 0.000000 24 C 2.789237 2.426706 1.399143 0.000000 25 C 2.414395 2.789159 2.407571 1.386120 0.000000 26 C 8.005969 9.042558 8.998234 7.904933 6.702737 27 C 8.679058 9.581348 9.337900 8.132100 7.056905 28 C 10.062256 10.964652 10.698423 9.472479 8.421695 29 C 10.818432 11.820515 11.681158 10.510677 9.378395 30 C 10.293861 11.396486 11.419718 10.343339 9.121435 31 C 8.937365 10.064423 10.147832 9.122085 7.867778 32 H 7.957111 8.390740 8.114962 7.366062 6.877771 33 H 9.046918 10.005274 10.067601 9.182830 8.135378 34 H 5.091822 5.978474 5.818424 4.709332 3.526940 35 H 6.793388 8.061479 8.385731 7.534694 6.162444 36 H 2.942627 4.261976 5.272401 5.281506 4.281309 37 H 1.084398 2.133402 3.385691 3.873399 3.401978 38 H 2.146850 1.083862 2.157578 3.408482 3.872996 39 H 3.873211 3.408591 2.157019 1.083981 2.147638 40 H 3.395686 3.872711 3.390752 2.142443 1.083569 41 H 8.239240 9.026602 8.651217 7.392674 6.419318 42 H 11.896435 12.887373 12.720011 11.529885 10.419529 43 H 11.021451 12.176248 12.282836 11.252795 9.998151 44 H 6.996884 8.149233 8.469577 7.717642 6.493470 45 H 5.341721 6.429183 6.724730 6.024337 4.851572 46 H 6.461654 7.448809 7.319197 6.159537 4.928053 47 H 6.817013 7.974592 8.117496 7.145025 5.828657 48 H 7.844142 8.946289 8.938141 7.824754 6.542669 26 27 28 29 30 26 C 0.000000 27 C 1.393748 0.000000 28 C 2.405792 1.385308 0.000000 29 C 2.825208 2.428901 1.384949 0.000000 30 C 2.443018 2.785968 2.380735 1.390395 0.000000 31 C 1.394882 2.378962 2.720502 2.394065 1.384310 32 H 5.559936 5.492974 6.270512 7.037935 7.091353 33 H 3.049737 3.543382 3.918186 3.899766 3.446006 34 H 3.196774 3.609143 4.993484 5.876983 5.634939 35 H 2.758445 4.040147 4.998681 5.055732 4.099500 36 H 7.296787 8.316136 9.604962 10.031205 9.209426 37 H 8.304639 9.118437 10.487256 11.129053 10.480154 38 H 10.013887 10.597491 11.981675 12.807408 12.337659 39 H 8.131995 8.174728 9.462057 10.593058 10.567343 40 H 5.898303 6.137678 7.480738 8.486335 8.320394 41 H 2.146034 1.081634 2.145995 3.402900 3.867496 42 H 3.908187 3.404874 2.147691 1.083161 2.162227 43 H 3.410123 3.868862 3.377271 2.162207 1.083386 44 H 2.752629 3.992858 4.928411 4.987667 4.058995 45 H 3.461355 4.469146 5.690067 6.121641 5.430970 46 H 3.332386 3.678414 4.770649 5.476094 5.248262 47 H 4.010178 4.743004 5.666725 5.989928 5.425490 48 H 2.668754 3.205889 3.956667 4.270901 3.875569 31 32 33 34 35 31 C 0.000000 32 H 6.400043 0.000000 33 H 2.983920 4.162711 0.000000 34 H 4.434779 5.025124 4.939655 0.000000 35 H 2.823858 7.125636 4.718034 3.490944 0.000000 36 H 7.845951 8.835324 8.537928 5.235587 5.212376 37 H 9.101496 8.414883 9.218586 5.622304 6.806284 38 H 10.990958 9.137230 10.837025 6.999198 8.928253 39 H 9.422558 7.413924 9.462990 4.995951 8.072188 40 H 7.124749 6.524803 7.563139 2.752380 5.623851 41 H 3.367020 5.154859 4.126323 3.169550 4.522638 42 H 3.386795 7.796394 4.661769 6.930397 6.063017 43 H 2.135602 7.883917 3.961900 6.556510 4.572198 44 H 2.821635 5.160997 2.696273 3.633671 2.562675 45 H 4.113838 4.605324 3.796738 2.539843 3.070280 46 H 4.258923 7.389781 6.180079 2.647915 3.061401 47 H 4.432662 8.586447 6.758217 3.889095 2.512495 48 H 3.076728 7.833399 5.640741 3.742931 2.474021 36 37 38 39 40 36 H 0.000000 37 H 2.336588 0.000000 38 H 4.726897 2.457386 0.000000 39 H 6.291870 4.957339 4.303469 0.000000 40 H 4.747494 4.298099 4.956556 2.472112 0.000000 41 H 8.219285 8.790125 10.065055 7.332813 5.455388 42 H 11.095130 12.212123 13.878772 11.571499 9.507766 43 H 9.719440 11.124047 13.085654 11.529193 9.238632 44 H 5.985817 7.000265 8.945438 8.242330 6.075907 45 H 4.836363 5.447405 7.241201 6.598888 4.561256 46 H 5.816690 6.899138 8.475748 6.380794 4.040716 47 H 5.393018 7.007419 8.908410 7.556045 5.157858 48 H 6.714294 8.125846 9.936788 8.085794 5.700246 41 42 43 44 45 41 H 0.000000 42 H 4.287891 0.000000 43 H 4.950474 2.518493 0.000000 44 H 4.475669 5.984617 4.538793 0.000000 45 H 4.538509 7.176808 6.087522 1.771954 0.000000 46 H 3.518036 6.435966 6.082689 4.762078 4.411307 47 H 4.911885 6.909377 6.005910 4.906905 4.853001 48 H 3.563912 5.172132 4.573753 4.424124 4.756246 46 47 48 46 H 0.000000 47 H 1.775962 0.000000 48 H 1.774635 1.771162 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2319118 0.0729731 0.0655469 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.4761092929 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4336530836 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-13308.chk" B after Tr= -0.000010 0.000002 -0.000003 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 7.77D-15 for 3664. Iteration 1 A*A^-1 deviation from orthogonality is 3.12D-15 for 1364 734. Iteration 1 A^-1*A deviation from unit magnitude is 7.77D-15 for 3664. Iteration 1 A^-1*A deviation from orthogonality is 2.60D-15 for 1364 734. Error on total polarization charges = 0.01037 SCF Done: E(RwB97XD) = -1794.99735037 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 0.000000101 0.000001993 0.000001212 2 9 0.000000334 0.000001940 0.000001371 3 9 -0.000001611 -0.000000457 -0.000000640 4 8 -0.000000422 -0.000000364 -0.000000480 5 7 0.000001340 -0.000000650 0.000000338 6 7 0.000001836 -0.000001463 -0.000000652 7 7 0.000002068 -0.000001417 -0.000000163 8 7 -0.000000628 0.000000446 0.000000350 9 7 -0.000000042 -0.000003017 -0.000001995 10 6 0.000002009 -0.000001567 -0.000000848 11 6 0.000002148 -0.000000250 0.000000160 12 6 0.000001022 0.000000423 0.000000488 13 6 -0.000000145 0.000000456 0.000000416 14 6 -0.000000621 0.000001063 0.000000682 15 6 -0.000001726 0.000001455 0.000000441 16 6 -0.000000028 0.000000996 0.000000806 17 6 0.000000184 0.000001225 0.000001130 18 6 0.000000269 0.000000503 -0.000000351 19 6 -0.000000015 -0.000002671 -0.000001454 20 6 -0.000000052 -0.000000346 -0.000000231 21 6 0.000000548 -0.000000372 -0.000000103 22 6 0.000000230 -0.000000980 -0.000000547 23 6 -0.000000080 -0.000001677 -0.000001129 24 6 -0.000000570 -0.000001655 -0.000001371 25 6 -0.000000744 -0.000000998 -0.000000831 26 6 -0.000000366 0.000000310 0.000000271 27 6 -0.000000778 -0.000000081 -0.000000347 28 6 -0.000001066 0.000000094 -0.000000240 29 6 -0.000000846 0.000000736 0.000000297 30 6 -0.000000207 0.000001392 0.000000636 31 6 -0.000000108 0.000001265 0.000000682 32 1 0.000002275 -0.000002456 -0.000001017 33 1 0.000001580 0.000000080 0.000000316 34 1 -0.000000501 -0.000000355 -0.000000231 35 1 -0.000000252 0.000001759 0.000001067 36 1 0.000000345 0.000001427 0.000001041 37 1 0.000000942 0.000000110 0.000000328 38 1 0.000000922 -0.000001097 -0.000000493 39 1 -0.000000980 -0.000002279 -0.000001625 40 1 -0.000000995 -0.000001017 -0.000000753 41 1 -0.000001088 -0.000000612 -0.000000582 42 1 -0.000000989 0.000000800 0.000000338 43 1 -0.000000079 0.000001912 0.000001194 44 1 0.000001411 0.000000862 0.000000857 45 1 0.000001254 0.000000333 0.000000427 46 1 -0.000001991 0.000000766 0.000000044 47 1 -0.000002025 0.000001927 0.000000737 48 1 -0.000001861 0.000001511 0.000000450 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003017 RMS 0.000001087 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000000448 RMS 0.000000115 Search for a local minimum. Step number 172 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 DE= -1.21D-10 DEPred=-5.19D-11 R= 2.33D+00 Trust test= 2.33D+00 RLast= 6.97D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 0 0 -1 0 0 0 -1 0 0 -1 0 0 -1 0 -1 ITU= 0 -1 -1 0 -1 0 -1 0 0 0 0 -1 -1 0 -1 0 -1 0 0 -1 ITU= 0 -1 0 -1 -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 ITU= 0 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 ITU= -1 -1 -1 0 -1 -1 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 0 0 -1 Eigenvalues --- 0.00013 0.00224 0.00261 0.00465 0.00551 Eigenvalues --- 0.00853 0.00981 0.01198 0.01448 0.01581 Eigenvalues --- 0.01684 0.01766 0.01852 0.01946 0.01991 Eigenvalues --- 0.02028 0.02054 0.02090 0.02126 0.02192 Eigenvalues --- 0.02226 0.02238 0.02269 0.02315 0.02383 Eigenvalues --- 0.02383 0.02474 0.02649 0.02732 0.02914 Eigenvalues --- 0.03239 0.03408 0.03849 0.04388 0.04570 Eigenvalues --- 0.04853 0.05012 0.05240 0.05436 0.05729 Eigenvalues --- 0.05787 0.06021 0.06846 0.07219 0.07909 Eigenvalues --- 0.08121 0.08288 0.08607 0.09283 0.10877 Eigenvalues --- 0.12449 0.13260 0.13344 0.14087 0.14324 Eigenvalues --- 0.14622 0.14876 0.15089 0.15352 0.15684 Eigenvalues --- 0.15767 0.15837 0.16050 0.16119 0.16484 Eigenvalues --- 0.17177 0.18508 0.19073 0.20242 0.20384 Eigenvalues --- 0.20844 0.21817 0.21966 0.22283 0.22350 Eigenvalues --- 0.22575 0.22967 0.23809 0.23880 0.24247 Eigenvalues --- 0.24955 0.25350 0.26011 0.27123 0.28397 Eigenvalues --- 0.28801 0.29617 0.29743 0.30657 0.31293 Eigenvalues --- 0.31839 0.32505 0.33472 0.34138 0.34381 Eigenvalues --- 0.34399 0.34642 0.34848 0.35247 0.35316 Eigenvalues --- 0.35448 0.35536 0.35577 0.35656 0.35772 Eigenvalues --- 0.36004 0.36339 0.36570 0.37034 0.38079 Eigenvalues --- 0.38242 0.38589 0.39595 0.40226 0.41258 Eigenvalues --- 0.42898 0.43609 0.44020 0.44489 0.45341 Eigenvalues --- 0.45682 0.46528 0.47179 0.48531 0.48698 Eigenvalues --- 0.49040 0.49511 0.50148 0.50280 0.51183 Eigenvalues --- 0.52190 0.53727 0.54119 0.56363 0.58728 Eigenvalues --- 0.59240 0.64610 1.27673 En-DIIS/RFO-DIIS IScMMF= 0 using points: 172 171 170 169 168 RFO step: Lambda=-9.34688244D-12. DidBck=T Rises=F RFO-DIIS coefs: -0.47564 0.01166 0.03813 0.70317 0.72267 Iteration 1 RMS(Cart)= 0.00032961 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 3.27539 0.00000 0.00000 0.00000 0.00000 3.27539 R2 3.24657 0.00000 0.00000 0.00001 0.00001 3.24658 R3 2.55986 0.00000 0.00000 0.00004 0.00004 2.55990 R4 2.54146 0.00000 0.00000 0.00000 0.00000 2.54147 R5 2.65406 0.00000 0.00000 0.00006 0.00006 2.65413 R6 1.84110 0.00000 0.00000 0.00004 0.00004 1.84114 R7 2.55558 0.00000 0.00000 -0.00005 -0.00005 2.55553 R8 2.54013 0.00000 0.00000 0.00003 0.00004 2.54016 R9 2.73568 0.00000 0.00000 -0.00006 -0.00006 2.73562 R10 2.49454 0.00000 0.00000 0.00002 0.00002 2.49456 R11 2.56897 0.00000 0.00000 -0.00006 -0.00006 2.56891 R12 2.49730 0.00000 0.00000 0.00002 0.00002 2.49732 R13 2.46222 0.00000 0.00000 -0.00006 -0.00006 2.46217 R14 2.60716 0.00000 0.00000 -0.00010 -0.00010 2.60706 R15 2.19181 0.00000 0.00000 0.00000 0.00000 2.19181 R16 2.04249 0.00000 0.00000 0.00000 -0.00001 2.04248 R17 2.04181 0.00000 0.00000 0.00009 0.00009 2.04190 R18 2.93579 0.00000 0.00000 -0.00002 -0.00002 2.93577 R19 2.06050 0.00000 0.00000 -0.00002 -0.00002 2.06048 R20 2.06040 0.00000 0.00000 0.00000 0.00000 2.06039 R21 2.95522 0.00000 0.00000 0.00007 0.00007 2.95529 R22 2.88413 0.00000 0.00000 -0.00003 -0.00003 2.88411 R23 2.90171 0.00000 0.00000 0.00003 0.00003 2.90174 R24 2.84683 0.00000 0.00000 -0.00004 -0.00004 2.84679 R25 2.06379 0.00000 0.00000 0.00001 0.00001 2.06380 R26 2.06364 0.00000 0.00000 0.00000 0.00000 2.06365 R27 2.06424 0.00000 0.00000 0.00000 0.00000 2.06424 R28 2.06410 0.00000 0.00000 0.00002 0.00002 2.06413 R29 2.58135 0.00000 0.00000 0.00004 0.00004 2.58139 R30 2.04049 0.00000 0.00000 0.00001 0.00001 2.04049 R31 2.78674 0.00000 0.00000 -0.00001 -0.00001 2.78673 R32 2.71258 0.00000 0.00000 0.00006 0.00006 2.71265 R33 2.64609 0.00000 0.00000 0.00002 0.00002 2.64610 R34 2.64535 0.00000 0.00000 -0.00005 -0.00005 2.64530 R35 2.61841 0.00000 0.00000 -0.00006 -0.00006 2.61834 R36 2.04922 0.00000 0.00000 0.00000 0.00000 2.04921 R37 2.64503 0.00000 0.00000 0.00005 0.00005 2.64507 R38 2.04820 0.00000 0.00000 0.00001 0.00001 2.04821 R39 2.64400 0.00000 0.00000 0.00001 0.00001 2.64400 R40 2.61939 0.00000 0.00000 0.00001 0.00001 2.61940 R41 2.04843 0.00000 0.00000 0.00002 0.00002 2.04845 R42 2.04765 0.00000 0.00000 -0.00001 -0.00001 2.04764 R43 2.63380 0.00000 0.00000 -0.00002 -0.00002 2.63379 R44 2.63594 0.00000 0.00000 -0.00001 -0.00001 2.63594 R45 2.61785 0.00000 0.00000 0.00001 0.00001 2.61786 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61717 0.00000 0.00000 0.00000 0.00000 2.61718 R48 2.62747 0.00000 0.00000 0.00000 0.00000 2.62746 R49 2.04688 0.00000 0.00000 0.00000 0.00000 2.04688 R50 2.61597 0.00000 0.00000 0.00000 0.00000 2.61597 R51 2.04730 0.00000 0.00000 0.00000 0.00000 2.04730 A1 1.56332 0.00000 0.00000 0.00003 0.00003 1.56336 A2 1.86064 0.00000 0.00000 -0.00003 -0.00003 1.86061 A3 1.91280 0.00000 0.00000 -0.00004 -0.00004 1.91276 A4 2.11298 0.00000 0.00000 0.00009 0.00009 2.11307 A5 2.25553 0.00000 0.00000 -0.00006 -0.00006 2.25548 A6 1.78838 0.00000 0.00000 0.00002 0.00002 1.78840 A7 1.78572 0.00000 0.00000 -0.00002 -0.00002 1.78569 A8 1.95767 0.00000 0.00000 0.00001 0.00001 1.95768 A9 2.00893 0.00000 0.00000 0.00001 0.00001 2.00895 A10 2.12277 0.00000 0.00000 -0.00002 -0.00002 2.12275 A11 2.15146 0.00000 0.00000 0.00000 0.00000 2.15147 A12 1.92894 0.00000 0.00000 0.00002 0.00002 1.92896 A13 2.14437 0.00000 0.00000 -0.00002 -0.00002 2.14435 A14 2.20985 0.00000 0.00000 0.00000 0.00000 2.20985 A15 1.95449 0.00000 0.00000 0.00008 0.00008 1.95457 A16 1.90065 0.00000 0.00000 -0.00013 -0.00013 1.90051 A17 1.86028 0.00000 0.00000 0.00006 0.00006 1.86034 A18 1.93134 0.00000 0.00000 -0.00006 -0.00006 1.93127 A19 1.91787 0.00000 0.00000 0.00005 0.00005 1.91792 A20 1.89709 0.00000 0.00000 0.00001 0.00001 1.89710 A21 1.91354 0.00000 0.00000 -0.00002 -0.00002 1.91352 A22 1.92945 0.00000 0.00000 0.00000 0.00000 1.92945 A23 1.86964 0.00000 0.00000 -0.00005 -0.00005 1.86958 A24 1.91501 0.00000 0.00000 0.00009 0.00009 1.91510 A25 1.90809 0.00000 0.00000 0.00002 0.00002 1.90811 A26 1.92754 0.00000 0.00000 -0.00005 -0.00005 1.92749 A27 1.94412 0.00000 0.00000 0.00004 0.00004 1.94416 A28 1.92663 0.00000 0.00000 -0.00005 -0.00006 1.92658 A29 1.88490 0.00000 0.00000 0.00001 0.00001 1.88491 A30 1.91483 0.00000 0.00000 0.00002 0.00002 1.91485 A31 1.90223 0.00000 0.00000 0.00001 0.00001 1.90224 A32 1.88995 0.00000 0.00000 -0.00002 -0.00002 1.88992 A33 1.92285 0.00000 0.00000 -0.00004 -0.00004 1.92281 A34 1.92531 0.00000 0.00000 0.00000 0.00000 1.92532 A35 1.92877 0.00000 0.00000 0.00008 0.00008 1.92885 A36 1.89867 0.00000 0.00000 -0.00002 -0.00002 1.89865 A37 1.89667 0.00000 0.00000 -0.00003 -0.00003 1.89665 A38 1.89083 0.00000 0.00000 0.00000 0.00000 1.89083 A39 1.98477 0.00000 0.00000 -0.00002 -0.00002 1.98475 A40 2.14638 0.00000 0.00000 0.00002 0.00003 2.14641 A41 2.15193 0.00000 0.00000 0.00000 0.00000 2.15193 A42 1.92595 0.00000 0.00000 -0.00009 -0.00009 1.92586 A43 2.10973 0.00000 0.00000 -0.00001 -0.00001 2.10972 A44 2.24729 0.00000 0.00000 0.00010 0.00010 2.24739 A45 1.99295 0.00000 0.00000 0.00007 0.00007 1.99301 A46 2.08175 0.00000 0.00000 0.00004 0.00004 2.08179 A47 2.20844 0.00000 0.00000 -0.00011 -0.00011 2.20833 A48 2.11336 0.00000 0.00000 0.00001 0.00001 2.11337 A49 2.09043 0.00000 0.00000 -0.00003 -0.00003 2.09040 A50 2.07939 0.00000 0.00000 0.00002 0.00002 2.07941 A51 2.10631 0.00000 0.00000 0.00001 0.00001 2.10631 A52 2.10029 0.00000 0.00000 0.00003 0.00003 2.10032 A53 2.07645 0.00000 0.00000 -0.00004 -0.00004 2.07641 A54 2.08794 0.00000 0.00000 -0.00002 -0.00002 2.08792 A55 2.09921 0.00000 0.00000 0.00003 0.00003 2.09925 A56 2.09599 0.00000 0.00000 -0.00001 -0.00001 2.09598 A57 2.09185 0.00000 0.00000 0.00009 0.00009 2.09194 A58 2.09286 0.00000 0.00000 -0.00010 -0.00010 2.09275 A59 2.09847 0.00000 0.00000 0.00001 0.00001 2.09848 A60 2.08788 0.00000 0.00000 -0.00001 -0.00001 2.08787 A61 2.09572 0.00000 0.00000 -0.00002 -0.00002 2.09570 A62 2.09958 0.00000 0.00000 0.00003 0.00003 2.09961 A63 2.10633 0.00000 0.00000 -0.00001 -0.00001 2.10632 A64 2.08526 0.00000 0.00000 0.00005 0.00005 2.08531 A65 2.09157 0.00000 0.00000 -0.00004 -0.00004 2.09153 A66 2.09924 0.00000 0.00000 0.00004 0.00005 2.09929 A67 2.13976 0.00000 0.00000 -0.00005 -0.00005 2.13971 A68 2.04377 0.00000 0.00000 0.00000 0.00000 2.04377 A69 2.09304 0.00000 0.00000 -0.00002 -0.00002 2.09302 A70 2.08884 0.00000 0.00000 0.00001 0.00001 2.08885 A71 2.10130 0.00000 0.00000 0.00001 0.00001 2.10131 A72 2.06891 0.00000 0.00000 0.00001 0.00001 2.06891 A73 2.07603 0.00000 0.00000 -0.00003 -0.00003 2.07600 A74 2.13824 0.00000 0.00000 0.00003 0.00003 2.13827 A75 2.06201 0.00000 0.00000 -0.00001 -0.00001 2.06200 A76 2.10255 0.00000 0.00000 0.00000 0.00000 2.10255 A77 2.11863 0.00000 0.00000 0.00001 0.00001 2.11864 A78 2.08163 0.00000 0.00000 -0.00001 -0.00001 2.08162 A79 2.11828 0.00000 0.00000 -0.00001 -0.00001 2.11827 A80 2.08327 0.00000 0.00000 0.00002 0.00002 2.08329 A81 2.08377 0.00000 0.00000 -0.00002 -0.00002 2.08375 A82 2.05169 0.00000 0.00000 0.00000 0.00000 2.05169 A83 2.14768 0.00000 0.00000 0.00002 0.00002 2.14770 A84 3.14150 0.00000 0.00000 0.00008 0.00008 3.14158 A85 3.14189 0.00000 0.00000 -0.00004 -0.00004 3.14186 D1 0.00025 0.00000 0.00000 0.00010 0.00009 0.00035 D2 3.12761 0.00000 0.00000 -0.00002 -0.00002 3.12759 D3 0.00807 0.00000 0.00000 -0.00011 -0.00010 0.00797 D4 -3.11309 0.00000 0.00000 0.00011 0.00012 -3.11298 D5 1.26435 0.00000 0.00000 0.00026 0.00026 1.26461 D6 -0.84909 0.00000 -0.00001 0.00016 0.00015 -0.84894 D7 -2.95012 0.00000 -0.00001 0.00025 0.00024 -2.94988 D8 0.00508 0.00000 0.00000 0.00004 0.00004 0.00512 D9 3.08666 0.00000 0.00000 0.00002 0.00002 3.08668 D10 -0.00609 0.00000 0.00000 -0.00008 -0.00008 -0.00617 D11 -3.14016 0.00000 0.00000 0.00000 0.00000 -3.14016 D12 -3.08131 0.00000 0.00000 -0.00006 -0.00006 -3.08137 D13 0.06781 0.00000 0.00000 0.00002 0.00002 0.06783 D14 -1.58268 0.00000 0.00001 -0.00016 -0.00015 -1.58283 D15 2.55888 0.00000 0.00001 -0.00004 -0.00003 2.55885 D16 0.51517 0.00000 0.00001 -0.00001 0.00000 0.51517 D17 1.48591 0.00000 0.00001 -0.00018 -0.00017 1.48573 D18 -0.65572 0.00000 0.00001 -0.00007 -0.00006 -0.65578 D19 -2.69943 0.00000 0.00001 -0.00004 -0.00003 -2.69945 D20 -0.00262 0.00000 0.00000 0.00001 0.00001 -0.00261 D21 3.13200 0.00000 0.00000 -0.00008 -0.00007 3.13192 D22 -0.00086 0.00000 0.00000 -0.00006 -0.00006 -0.00091 D23 -3.13534 0.00000 0.00000 0.00003 0.00003 -3.13531 D24 0.00412 0.00000 0.00000 0.00008 0.00008 0.00420 D25 3.13784 0.00000 0.00000 -0.00001 -0.00001 3.13783 D26 -0.00852 0.00000 0.00000 -0.00006 -0.00006 -0.00858 D27 -3.13583 0.00000 0.00000 0.00005 0.00006 -3.13577 D28 0.01515 0.00000 0.00000 -0.00002 -0.00003 0.01513 D29 -3.13630 0.00000 0.00000 -0.00003 -0.00003 -3.13634 D30 0.95264 0.00000 0.00000 0.00013 0.00012 0.95276 D31 3.07478 0.00000 0.00000 0.00018 0.00018 3.07495 D32 -1.09210 0.00000 0.00000 0.00019 0.00019 -1.09191 D33 3.07675 0.00000 0.00000 -0.00003 -0.00003 3.07671 D34 -1.08430 0.00000 0.00000 0.00002 0.00002 -1.08428 D35 1.03201 0.00000 0.00000 0.00003 0.00003 1.03203 D36 -1.11129 0.00000 -0.00001 -0.00003 -0.00003 -1.11132 D37 1.01085 0.00000 0.00000 0.00002 0.00002 1.01087 D38 3.12716 0.00000 0.00000 0.00003 0.00003 3.12719 D39 -1.04230 0.00000 0.00000 0.00008 0.00008 -1.04221 D40 1.08949 0.00000 0.00000 0.00009 0.00009 1.08958 D41 -3.13057 0.00000 0.00000 0.00004 0.00004 -3.13053 D42 3.12832 0.00000 0.00000 0.00004 0.00004 3.12836 D43 -1.02308 0.00000 0.00000 0.00005 0.00005 -1.02303 D44 1.04005 0.00000 0.00000 0.00000 0.00000 1.04004 D45 1.02375 0.00000 0.00000 -0.00001 -0.00001 1.02374 D46 -3.12765 0.00000 0.00000 0.00000 0.00000 -3.12765 D47 -1.06452 0.00000 0.00000 -0.00006 -0.00006 -1.06458 D48 -0.02880 0.00000 0.00000 -0.00012 -0.00012 -0.02892 D49 -3.13850 0.00000 0.00000 0.00008 0.00009 -3.13841 D50 2.04344 0.00000 0.00000 -0.00016 -0.00016 2.04329 D51 -1.06626 0.00000 0.00000 0.00005 0.00005 -1.06621 D52 -2.13104 0.00000 0.00000 -0.00006 -0.00006 -2.13111 D53 1.04244 0.00000 0.00000 0.00014 0.00014 1.04258 D54 1.00703 0.00000 0.00000 0.00007 0.00007 1.00710 D55 3.10350 0.00000 0.00000 0.00002 0.00002 3.10353 D56 -1.08917 0.00000 0.00000 0.00008 0.00008 -1.08909 D57 -1.13155 0.00000 0.00000 0.00010 0.00010 -1.13145 D58 0.96492 0.00000 0.00000 0.00006 0.00006 0.96497 D59 3.05543 0.00000 0.00000 0.00011 0.00012 3.05554 D60 3.08500 0.00000 0.00000 0.00012 0.00012 3.08512 D61 -1.10172 0.00000 0.00000 0.00007 0.00007 -1.10164 D62 0.98880 0.00000 0.00000 0.00013 0.00013 0.98892 D63 2.36968 0.00000 0.00001 -0.00008 -0.00007 2.36961 D64 -0.78750 0.00000 0.00001 -0.00020 -0.00020 -0.78770 D65 -1.76457 0.00000 0.00001 -0.00006 -0.00005 -1.76462 D66 1.36143 0.00000 0.00001 -0.00018 -0.00018 1.36126 D67 0.30965 0.00000 0.00001 -0.00005 -0.00004 0.30961 D68 -2.84753 0.00000 0.00001 -0.00018 -0.00017 -2.84770 D69 -0.01466 0.00000 0.00000 0.00010 0.00010 -0.01456 D70 3.13764 0.00000 0.00000 0.00010 0.00010 3.13775 D71 3.10445 0.00000 0.00000 -0.00015 -0.00015 3.10430 D72 -0.02644 0.00000 0.00000 -0.00014 -0.00014 -0.02658 D73 2.83200 0.00000 0.00000 -0.00011 -0.00011 2.83189 D74 -0.30738 0.00000 0.00000 -0.00010 -0.00010 -0.30748 D75 -0.32079 0.00000 0.00000 -0.00012 -0.00012 -0.32091 D76 2.82302 0.00000 0.00000 -0.00011 -0.00011 2.82291 D77 3.13258 0.00000 0.00000 0.00003 0.00003 3.13262 D78 -0.02755 0.00000 0.00000 0.00004 0.00004 -0.02751 D79 -0.01121 0.00000 0.00000 0.00002 0.00002 -0.01119 D80 3.11185 0.00000 0.00000 0.00003 0.00003 3.11187 D81 -3.13622 0.00000 0.00000 -0.00002 -0.00003 -3.13625 D82 -0.00114 0.00000 0.00000 -0.00004 -0.00005 -0.00119 D83 0.00754 0.00000 0.00000 -0.00001 -0.00001 0.00752 D84 -3.14057 0.00000 0.00000 -0.00003 -0.00003 -3.14060 D85 0.00728 0.00000 0.00000 -0.00004 -0.00004 0.00724 D86 3.13921 0.00000 0.00000 0.00000 -0.00001 3.13920 D87 -3.11603 0.00000 0.00000 -0.00005 -0.00005 -3.11608 D88 0.01590 0.00000 0.00000 -0.00001 -0.00001 0.01589 D89 3.13798 0.00000 0.00000 0.00006 0.00006 3.13804 D90 0.00040 0.00000 0.00000 0.00006 0.00006 0.00046 D91 0.00603 0.00000 0.00000 0.00002 0.00002 0.00605 D92 -3.13155 0.00000 0.00000 0.00002 0.00002 -3.13153 D93 -3.14159 0.00000 0.00000 -0.00005 -0.00005 3.14154 D94 0.00317 0.00000 0.00000 -0.00003 -0.00003 0.00314 D95 -0.00402 0.00000 0.00000 -0.00005 -0.00005 -0.00406 D96 3.14074 0.00000 0.00000 -0.00002 -0.00002 3.14072 D97 -0.00001 0.00000 0.00000 0.00003 0.00003 0.00001 D98 -3.13507 0.00000 0.00000 0.00004 0.00005 -3.13503 D99 3.13841 0.00000 0.00000 0.00000 0.00000 3.13841 D100 0.00335 0.00000 0.00000 0.00002 0.00002 0.00337 D101 -3.10966 0.00000 0.00001 0.00033 0.00034 -3.10932 D102 0.02720 0.00000 0.00000 0.00016 0.00016 0.02736 D103 0.00176 0.00000 0.00000 0.00014 0.00014 0.00190 D104 3.13861 0.00000 0.00000 -0.00004 -0.00003 3.13858 D105 -0.02214 0.00000 0.00000 -0.00007 -0.00007 -0.02221 D106 3.10872 0.00000 -0.00001 -0.00027 -0.00027 3.10845 D107 -3.13280 0.00000 0.00000 0.00013 0.00013 -3.13267 D108 -0.00194 0.00000 0.00000 -0.00007 -0.00008 -0.00201 D109 3.13917 0.00000 0.00000 -0.00024 -0.00024 3.13893 D110 -0.00043 0.00000 0.00000 -0.00009 -0.00009 -0.00053 D111 0.00235 0.00000 0.00000 -0.00006 -0.00006 0.00229 D112 -3.13725 0.00000 0.00000 0.00008 0.00008 -3.13717 D113 -3.14043 0.00000 0.00000 0.00012 0.00012 -3.14031 D114 0.00062 0.00000 0.00000 0.00009 0.00009 0.00071 D115 -0.00083 0.00000 0.00000 -0.00002 -0.00003 -0.00086 D116 3.14022 0.00000 0.00000 -0.00005 -0.00005 3.14017 D117 0.00069 0.00000 0.00000 0.00009 0.00009 0.00078 D118 3.14116 0.00000 0.00000 -0.00005 -0.00005 3.14111 D119 -3.14036 0.00000 0.00000 0.00012 0.00012 -3.14024 D120 0.00012 0.00000 0.00000 -0.00002 -0.00002 0.00010 D121 3.13176 0.00000 0.00000 -0.00024 -0.00024 3.13152 D122 0.00072 0.00000 0.00000 -0.00004 -0.00004 0.00067 D123 -0.00873 0.00000 0.00000 -0.00011 -0.00011 -0.00884 D124 -3.13978 0.00000 0.00000 0.00009 0.00009 -3.13969 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.001842 0.000006 NO RMS Displacement 0.000330 0.000004 NO Predicted change in Energy=-1.785241D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992827 7.927819 6.677392 2 9 0 -2.006956 10.812216 2.835762 3 9 0 2.412333 9.469866 0.000130 4 8 0 1.073066 8.393412 4.471295 5 7 0 1.117207 11.169865 5.084232 6 7 0 2.151822 10.907116 5.914491 7 7 0 2.699321 12.551239 4.461777 8 7 0 -0.511395 7.358165 6.486294 9 7 0 3.789744 4.281295 11.978298 10 6 0 3.071381 11.759998 5.502692 11 6 0 1.463815 12.145354 4.226822 12 6 0 -0.104795 10.396168 5.145283 13 6 0 -0.064453 9.168983 4.193503 14 6 0 -1.365176 8.319349 4.372235 15 6 0 -1.373702 7.104054 3.433701 16 6 0 -1.499345 7.859354 5.800458 17 6 0 -2.209199 7.235864 8.040736 18 6 0 -0.890917 7.007169 7.765374 19 6 0 2.997725 4.743792 11.268320 20 6 0 0.109647 6.428926 8.681436 21 6 0 -0.108360 6.398558 10.064286 22 6 0 0.832789 5.843649 10.916409 23 6 0 2.017353 5.315921 10.389618 24 6 0 2.251056 5.348532 9.010514 25 6 0 1.300404 5.902301 8.167339 26 6 0 0.062480 9.652193 2.751390 27 6 0 1.188032 9.325337 1.997197 28 6 0 1.313407 9.799795 0.701720 29 6 0 0.353132 10.600456 0.105986 30 6 0 -0.775505 10.932577 0.846976 31 6 0 -0.899230 10.457573 2.141342 32 1 0 4.042446 11.817645 5.973767 33 1 0 0.794189 12.524473 3.468265 34 1 0 0.904689 7.946392 5.320447 35 1 0 -2.219802 8.956898 4.135884 36 1 0 -2.757754 7.022235 8.945931 37 1 0 -1.011433 6.825851 10.485943 38 1 0 0.658285 5.825603 11.985984 39 1 0 3.169689 4.939829 8.605407 40 1 0 1.475179 5.923809 7.098179 41 1 0 1.961356 8.705329 2.430197 42 1 0 0.485757 10.954204 -0.909154 43 1 0 -1.558788 11.555932 0.432702 44 1 0 -0.946128 11.045147 4.900605 45 1 0 -0.210164 10.061602 6.177632 46 1 0 -0.494541 6.482159 3.614979 47 1 0 -2.270314 6.502707 3.600120 48 1 0 -1.364883 7.426297 2.390065 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.904061 0.000000 3 F 8.728086 5.419670 0.000000 4 O 4.649207 4.244068 4.789958 0.000000 5 N 5.471873 3.865737 5.515019 2.843648 0.000000 6 N 5.993800 5.175231 6.092062 3.092772 1.352330 7 N 7.660646 5.274198 5.429872 4.464562 2.190600 8 N 2.553141 5.243430 7.421441 2.764503 4.375749 9 N 9.348798 12.642810 13.126120 8.980253 10.105593 10 C 7.269122 5.813804 5.996435 4.048573 2.083786 11 C 6.607158 3.969704 5.091448 3.780147 1.344197 12 C 4.096442 3.020795 5.802289 2.419225 1.447626 13 C 4.035537 2.883920 4.879485 1.404503 2.488624 14 C 2.848911 2.997836 5.891397 2.441377 3.846376 15 C 3.717752 3.809069 5.632098 2.953933 5.045760 16 C 1.733260 4.215031 7.179051 2.944349 4.280047 17 C 1.718017 6.318461 9.539427 4.985388 5.939887 18 C 2.539553 6.326532 8.790639 4.077972 5.343138 19 C 8.191542 11.531724 12.233175 7.951327 9.114479 20 C 3.986003 7.606915 9.482339 4.744752 6.035856 21 C 4.704236 8.679666 10.820076 6.054482 7.004878 22 C 6.078517 9.901902 11.610751 6.935310 7.903402 23 C 6.760513 10.171778 11.196103 6.737150 7.951481 24 C 6.292415 9.279552 9.909512 5.591375 7.112611 25 C 4.975389 7.966907 8.981492 4.462965 6.106254 26 C 5.265155 2.373887 3.622772 2.358789 2.976227 27 C 6.429375 3.622423 2.346929 2.646292 3.596817 28 C 7.599776 4.074793 1.344886 4.030555 4.595868 29 C 7.843584 3.614766 2.351542 4.944216 5.068627 30 C 6.923787 2.342269 3.608182 4.795858 4.646827 31 C 5.599870 1.354639 4.065317 3.685023 3.637854 32 H 8.069752 6.888630 6.622210 4.774936 3.125366 33 H 6.765295 3.343396 4.896629 4.260224 2.133226 34 H 4.127017 4.781661 5.735829 0.974289 3.239096 35 H 2.848830 2.275484 6.230912 3.357528 4.114877 36 H 2.453897 7.229234 10.618288 6.047948 6.865193 37 H 4.432304 8.683746 11.343071 6.555790 7.251210 38 H 6.777247 10.756226 12.649823 7.952122 8.741049 39 H 7.114909 9.724782 9.754261 5.780480 7.444777 40 H 4.914895 7.361385 7.989685 3.627831 5.630740 41 H 6.571691 4.511204 2.587106 2.247762 3.718929 42 H 8.877794 4.500908 2.596489 5.987639 6.030416 43 H 7.363139 2.555125 4.506505 5.765277 5.380216 44 H 4.130821 2.333065 6.146171 3.360528 2.075240 45 H 3.542034 3.867814 6.737148 2.709451 2.045894 46 H 4.208294 4.652309 5.517558 2.616020 5.170206 47 H 3.467358 4.384686 6.609927 3.938516 5.954852 48 H 4.613338 3.474960 4.914807 3.348197 5.237710 6 7 8 9 10 6 N 0.000000 7 N 2.261254 0.000000 8 N 4.473783 6.432370 0.000000 9 N 9.129844 11.228494 7.624240 0.000000 10 C 1.320067 1.359409 5.760199 9.918696 0.000000 11 C 2.203364 1.321523 5.650119 11.284447 2.088208 12 C 2.438251 3.602023 3.345609 9.962389 3.475034 13 C 3.300725 4.376080 2.955623 9.967315 4.273265 14 C 4.630806 5.868308 2.474280 10.036497 5.727044 15 C 5.748645 6.878828 3.182211 10.374935 6.761457 16 C 4.757402 6.436974 1.302922 8.884969 6.016246 17 C 6.084202 8.071909 2.305165 7.760231 7.402296 18 C 5.281440 7.385138 1.379594 6.862048 6.588544 19 C 8.207655 10.362157 6.482025 1.159856 9.081577 20 C 5.646295 7.873668 2.463296 5.387460 6.877253 21 C 6.531180 8.782177 3.726299 4.831301 7.724243 22 C 7.238627 9.494101 4.870986 3.508866 8.326032 23 C 7.162842 9.378390 5.079495 2.595328 8.155928 24 C 6.363416 8.530588 4.247522 3.509174 7.354227 25 C 5.554134 7.739284 2.868461 4.831965 6.674527 26 C 3.993168 4.275841 4.420566 11.308178 4.589770 27 C 4.333141 4.331812 5.187467 11.481884 4.665091 28 C 5.394635 4.860991 6.538559 12.796379 5.475601 29 C 6.088355 5.318184 7.208897 13.881423 6.152874 30 C 5.852315 5.268896 6.681922 13.747268 6.095805 31 C 4.873157 4.766280 5.351201 12.525917 5.362904 32 H 2.099294 2.151338 6.394303 9.639234 1.080834 33 H 3.231568 2.148792 6.124034 12.220638 3.147843 34 H 3.267127 5.016237 1.926266 8.129173 4.389916 35 H 5.106651 6.101087 3.316478 10.930662 6.141836 36 H 6.955995 8.969793 3.347953 7.718662 8.263239 37 H 6.896454 9.101666 4.065783 5.634997 8.114676 38 H 8.057013 10.296295 5.827820 3.491559 9.114448 39 H 6.624621 8.678967 4.887675 3.492067 7.493411 40 H 5.166460 7.236847 2.525521 5.645408 6.257359 41 H 4.126070 4.411682 4.937740 10.680886 4.472514 42 H 7.024253 6.024723 8.283626 14.883900 6.960354 43 H 6.651285 5.946055 7.440716 14.657010 6.869127 44 H 3.262562 3.968649 4.036984 10.875289 4.124791 45 H 2.522521 4.196135 2.737624 9.113668 3.756146 46 H 5.645462 6.910250 3.002020 9.651115 6.643407 47 H 6.656607 7.875561 3.486489 10.576051 7.732568 48 H 6.074940 6.861106 4.184755 11.331171 6.939009 11 12 13 14 15 11 C 0.000000 12 C 2.522648 0.000000 13 C 3.345967 1.553543 0.000000 14 C 4.760529 2.549381 1.563873 0.000000 15 C 5.839113 3.921435 2.560344 1.535532 0.000000 16 C 5.443017 2.968072 2.521179 1.506459 2.487529 17 C 7.220807 4.774902 4.810206 3.917169 4.684037 18 C 6.668362 4.355247 4.256142 3.668805 4.359571 19 C 10.330474 8.891939 8.888886 8.909293 9.276932 20 C 7.372578 5.318776 5.261156 4.931330 5.494984 21 C 8.341065 6.338571 6.491784 6.137464 6.787007 22 C 9.211962 7.410154 7.553830 7.333918 7.902413 23 C 9.215618 7.603649 7.587611 7.528013 7.942383 24 C 8.348667 6.780020 6.569705 6.589121 6.879067 25 C 7.384448 5.594841 5.322162 5.229746 5.567978 26 C 3.218149 2.512410 1.526203 2.538073 3.003528 27 C 3.605521 3.567706 2.533165 3.629282 3.682407 28 C 4.236817 4.702362 3.806438 4.779038 4.685221 29 C 4.538901 5.064183 4.351010 5.133898 5.126448 30 C 4.231871 4.383267 3.849039 4.427654 4.659031 31 C 3.575166 3.107822 2.562944 3.125058 3.625107 32 H 3.131860 4.461679 5.201094 6.636667 7.616070 33 H 1.080527 2.854863 3.538722 4.812805 5.837970 34 H 4.374919 2.655399 1.924569 2.488069 3.075777 35 H 4.872736 2.750208 2.166524 1.092115 2.154524 36 H 8.144813 5.732935 5.869239 4.953834 5.683922 37 H 8.579076 6.487820 6.780991 6.303420 7.067019 38 H 10.039558 8.262418 8.510188 8.263313 8.882846 39 H 8.602418 7.243365 6.914500 7.064410 7.216149 40 H 6.852185 5.129534 4.619390 4.608362 4.789311 41 H 3.912695 3.807836 2.725460 3.871215 3.833238 42 H 5.362246 6.108712 5.433862 6.185587 6.094393 43 H 4.886603 5.066317 4.698318 5.102242 5.372101 44 H 2.733544 1.090359 2.190282 2.807980 4.226918 45 H 3.309061 1.090313 2.180544 2.762057 4.198817 46 H 6.023395 4.220569 2.781850 2.169495 1.092034 47 H 6.795288 4.715511 3.510976 2.171550 1.092350 48 H 5.800405 4.242544 2.824970 2.174060 1.092288 16 17 18 19 20 16 C 0.000000 17 C 2.431353 0.000000 18 C 2.226499 1.366014 0.000000 19 C 7.734849 6.613606 5.702196 0.000000 20 C 3.596528 2.537458 1.474674 4.227604 0.000000 21 C 4.716883 3.034692 2.503557 3.719639 1.400258 22 C 5.972844 4.411513 3.775442 2.453666 2.420864 23 C 6.316376 5.202612 4.266733 1.435472 2.792133 24 C 5.538429 4.939267 3.764763 2.453755 2.420986 25 C 4.155812 3.756558 2.486804 3.720098 1.399833 26 C 3.866573 6.243105 5.748492 10.258956 6.749602 27 C 4.882202 7.240956 6.554983 10.498537 7.364181 28 C 6.137916 8.534849 7.909046 11.834405 8.745723 29 C 6.585767 8.991456 8.551350 12.879911 9.539355 30 C 5.874149 8.214094 7.955273 12.694201 9.079930 31 C 4.527693 6.848231 6.598113 11.451432 7.747300 32 H 6.812455 8.021729 7.119592 8.897367 7.199769 33 H 5.697610 7.609022 7.193426 11.235454 8.049935 34 H 2.453031 4.195368 3.175532 7.072103 3.772405 35 H 2.120016 4.267310 4.329039 9.790020 5.699037 36 H 3.489751 1.079781 2.208851 6.611380 2.940062 37 H 4.822858 2.753505 2.729267 4.584805 2.161160 38 H 6.859464 5.077035 4.648620 2.675507 3.403680 39 H 6.179906 5.875633 4.633364 2.675651 3.403975 40 H 3.778651 4.023002 2.686490 4.593546 2.150935 41 H 4.904160 7.143599 6.283576 9.740650 6.905710 42 H 7.650988 10.059293 9.629214 13.898564 10.611269 43 H 6.517747 8.773152 8.654789 13.585937 9.854516 44 H 3.356346 5.095724 4.951284 9.788199 6.059607 45 H 2.579563 3.930915 3.509118 8.030241 4.423534 46 H 2.771754 4.805773 4.202206 8.590197 5.102634 47 H 2.697476 4.501147 4.416624 9.468227 5.611545 48 H 3.440406 5.716573 5.412417 10.249468 6.538374 21 22 23 24 25 21 C 0.000000 22 C 1.385568 0.000000 23 C 2.407613 1.399713 0.000000 24 C 2.789235 2.426737 1.399146 0.000000 25 C 2.414393 2.789174 2.407568 1.386126 0.000000 26 C 8.005858 9.042451 8.998184 7.904935 6.702734 27 C 8.678974 9.581267 9.337876 8.132135 7.056943 28 C 10.062180 10.964577 10.698413 9.472539 8.421763 29 C 10.818348 11.820428 11.681140 10.510730 9.378454 30 C 10.293745 11.396370 11.419671 10.343354 9.121446 31 C 8.937231 10.064292 10.147763 9.122068 7.867752 32 H 7.957891 8.391676 8.116228 7.367519 6.879087 33 H 9.047039 10.005486 10.067993 9.183307 8.135767 34 H 5.091764 5.978418 5.818410 4.709371 3.526994 35 H 6.793322 8.061398 8.385665 7.534646 6.162389 36 H 2.942615 4.261907 5.272323 5.281442 4.281251 37 H 1.084396 2.133348 3.385662 3.873396 3.401979 38 H 2.146846 1.083868 2.157597 3.408510 3.873016 39 H 3.873218 3.408624 2.157020 1.083991 2.147669 40 H 3.395699 3.872721 3.390730 2.142418 1.083564 41 H 8.239189 9.026553 8.651220 7.392739 6.419394 42 H 11.896355 12.887286 12.719995 11.529946 10.419601 43 H 11.021327 12.176121 12.282781 11.252804 9.998156 44 H 6.996873 8.149234 8.469682 7.717821 6.493636 45 H 5.341753 6.429221 6.724890 6.024604 4.851858 46 H 6.461400 7.448515 7.318843 6.159157 4.927681 47 H 6.816915 7.974440 8.117255 7.144737 5.828379 48 H 7.844027 8.946120 8.937900 7.824479 6.542416 26 27 28 29 30 26 C 0.000000 27 C 1.393739 0.000000 28 C 2.405775 1.385312 0.000000 29 C 2.825216 2.428923 1.384950 0.000000 30 C 2.443029 2.785983 2.380724 1.390392 0.000000 31 C 1.394877 2.378949 2.720469 2.394056 1.384312 32 H 5.559948 5.492940 6.270076 7.037290 7.090837 33 H 3.049476 3.543110 3.917555 3.898884 3.445175 34 H 3.196737 3.609123 4.993475 5.876979 5.634917 35 H 2.758455 4.040181 4.998752 5.055823 4.099539 36 H 7.296762 8.316153 9.605009 10.031246 9.209405 37 H 8.304506 9.118327 10.487147 11.128935 10.480007 38 H 10.013766 10.597388 11.981570 12.807291 12.337521 39 H 8.132075 8.174844 9.462205 10.593198 10.567441 40 H 5.898402 6.137822 7.480918 8.486506 8.320509 41 H 2.146031 1.081633 2.146003 3.402918 3.867509 42 H 3.908194 3.404890 2.147692 1.083160 2.162231 43 H 3.410138 3.868878 3.377261 2.162201 1.083387 44 H 2.752587 3.992764 4.928188 4.987405 4.058780 45 H 3.461371 4.469125 5.689941 6.121483 5.430847 46 H 3.332443 3.678577 4.771002 5.476491 5.248524 47 H 4.010179 4.743075 5.666972 5.990241 5.425680 48 H 2.668808 3.205943 3.956923 4.271285 3.875885 31 32 33 34 35 31 C 0.000000 32 H 6.399800 0.000000 33 H 2.983366 4.162729 0.000000 34 H 4.434734 5.025828 4.939800 0.000000 35 H 2.823851 7.125829 4.717781 3.490953 0.000000 36 H 7.845896 8.835861 8.537901 5.235617 5.212376 37 H 9.101338 8.415428 9.218588 5.622231 6.806230 38 H 10.990813 9.138045 10.837199 6.999131 8.928183 39 H 9.422618 7.415631 9.463617 4.996059 8.072179 40 H 7.124821 6.526290 7.563649 2.752568 5.623851 41 H 3.367010 5.155031 4.126225 3.169555 4.522692 42 H 3.386792 7.795523 4.660759 6.930395 6.063142 43 H 2.135617 7.883255 3.960962 6.556489 4.572251 44 H 2.821520 5.160843 2.696055 3.633741 2.562778 45 H 4.113787 4.605424 3.796726 2.540035 3.070465 46 H 4.259026 7.390233 6.179961 2.647725 3.061405 47 H 4.432705 8.586833 6.757976 3.889010 2.512498 48 H 3.076903 7.833649 5.640524 3.742806 2.474168 36 37 38 39 40 36 H 0.000000 37 H 2.336631 0.000000 38 H 4.726857 2.457351 0.000000 39 H 6.291816 4.957345 4.303492 0.000000 40 H 4.747468 4.298123 4.956571 2.472107 0.000000 41 H 8.219343 8.790049 10.064983 7.332958 5.455573 42 H 11.095199 12.212007 13.878649 11.571649 9.507955 43 H 9.719413 11.123890 13.085504 11.529285 9.238742 44 H 5.985855 7.000194 8.945411 8.242597 6.076196 45 H 4.836470 5.447353 7.241191 6.599246 4.561701 46 H 5.816603 6.898946 8.475482 6.380418 4.040326 47 H 5.393070 7.007408 8.908304 7.555734 5.157544 48 H 6.714367 8.125804 9.936654 8.085502 5.699979 41 42 43 44 45 41 H 0.000000 42 H 4.287902 0.000000 43 H 4.950489 2.518495 0.000000 44 H 4.475615 5.984302 4.538548 0.000000 45 H 4.538530 7.176600 6.087367 1.771948 0.000000 46 H 3.518185 6.436455 6.082983 4.762103 4.411403 47 H 4.911955 6.909798 6.006154 4.906984 4.853198 48 H 3.563903 5.172605 4.574139 4.424278 4.756456 46 47 48 46 H 0.000000 47 H 1.775954 0.000000 48 H 1.774629 1.771174 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2319151 0.0729712 0.0655465 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.4780102454 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4355534029 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-13308.chk" B after Tr= -0.000008 0.000129 -0.000157 Rot= 1.000000 -0.000005 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 1.02D-14 for 3665. Iteration 1 A*A^-1 deviation from orthogonality is 1.97D-15 for 2416 618. Iteration 1 A^-1*A deviation from unit magnitude is 1.02D-14 for 3665. Iteration 1 A^-1*A deviation from orthogonality is 2.38D-15 for 2783 373. Error on total polarization charges = 0.01037 SCF Done: E(RwB97XD) = -1794.99735033 A.U. after 6 cycles NFock= 6 Conv=0.67D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000010356 0.000014042 0.000002845 2 9 0.000006248 -0.000005675 -0.000009660 3 9 -0.000003700 -0.000008483 0.000000083 4 8 -0.000021720 -0.000005130 0.000022172 5 7 0.000033457 0.000021541 -0.000034557 6 7 0.000019911 -0.000009422 0.000016696 7 7 -0.000019747 -0.000007751 -0.000021789 8 7 0.000035136 -0.000002903 -0.000005680 9 7 0.000001637 -0.000006272 0.000002542 10 6 0.000002163 -0.000016163 0.000027847 11 6 -0.000028851 0.000021091 -0.000017834 12 6 -0.000028036 0.000000511 -0.000003325 13 6 0.000018311 -0.000035788 -0.000014291 14 6 0.000005696 0.000018885 0.000000105 15 6 0.000008481 0.000003632 0.000002630 16 6 -0.000035999 -0.000004350 -0.000010402 17 6 0.000009206 -0.000003070 -0.000036039 18 6 -0.000021854 -0.000011513 0.000062293 19 6 -0.000022490 0.000014978 -0.000013097 20 6 -0.000009472 0.000008545 -0.000000495 21 6 -0.000012443 0.000008969 -0.000010531 22 6 0.000036509 -0.000026065 0.000010677 23 6 0.000013282 -0.000006842 0.000006311 24 6 -0.000002942 -0.000005559 0.000008036 25 6 0.000022351 -0.000011169 -0.000000854 26 6 -0.000008585 0.000015303 0.000000610 27 6 0.000006301 0.000005725 -0.000005708 28 6 0.000005868 0.000004956 -0.000003183 29 6 -0.000003163 -0.000006446 0.000004036 30 6 -0.000000577 0.000004561 0.000003448 31 6 -0.000009640 0.000016977 0.000004886 32 1 0.000005244 -0.000004191 -0.000001212 33 1 0.000024479 -0.000011942 0.000024445 34 1 0.000005181 0.000009594 -0.000014668 35 1 0.000004598 0.000002726 -0.000002045 36 1 0.000008187 0.000003802 0.000001828 37 1 -0.000001238 0.000003709 -0.000003972 38 1 0.000000218 -0.000000720 -0.000005051 39 1 -0.000007979 0.000000305 -0.000001332 40 1 -0.000004392 0.000003481 -0.000004880 41 1 -0.000000327 -0.000000669 -0.000000570 42 1 -0.000001361 0.000000097 -0.000000159 43 1 -0.000001057 0.000000185 0.000002721 44 1 -0.000012113 -0.000001081 0.000005606 45 1 0.000004199 -0.000002667 0.000000631 46 1 -0.000002939 -0.000000483 -0.000001499 47 1 -0.000002180 0.000004561 0.000001834 48 1 -0.000003502 0.000006177 0.000010552 ------------------------------------------------------------------- Cartesian Forces: Max 0.000062293 RMS 0.000014028 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000039509 RMS 0.000007928 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= 3.92D-08 DEPred=-1.79D-10 R=-2.19D+02 Trust test=-2.19D+02 RLast= 1.22D-03 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 0 0 0 -1 0 0 0 -1 0 0 -1 0 0 -1 0 ITU= -1 0 -1 -1 0 -1 0 -1 0 0 0 0 -1 -1 0 -1 0 -1 0 0 ITU= -1 0 -1 0 -1 -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 ITU= -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 ITU= 0 -1 -1 -1 0 -1 -1 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 0 0 Eigenvalues --- 0.00211 0.00228 0.00440 0.00545 0.00771 Eigenvalues --- 0.00940 0.01095 0.01339 0.01482 0.01639 Eigenvalues --- 0.01691 0.01802 0.01940 0.01977 0.02005 Eigenvalues --- 0.02039 0.02072 0.02114 0.02163 0.02216 Eigenvalues --- 0.02233 0.02236 0.02279 0.02318 0.02352 Eigenvalues --- 0.02479 0.02605 0.02668 0.02869 0.03052 Eigenvalues --- 0.03182 0.03783 0.04122 0.04292 0.04605 Eigenvalues --- 0.04818 0.04989 0.05285 0.05468 0.05659 Eigenvalues --- 0.05733 0.05830 0.06962 0.07249 0.07416 Eigenvalues --- 0.08094 0.08381 0.08631 0.09018 0.11279 Eigenvalues --- 0.12450 0.13244 0.13978 0.14239 0.14567 Eigenvalues --- 0.14795 0.14943 0.15351 0.15613 0.15692 Eigenvalues --- 0.15788 0.15942 0.16054 0.16176 0.16767 Eigenvalues --- 0.17708 0.18486 0.19255 0.20246 0.20811 Eigenvalues --- 0.21000 0.21913 0.21956 0.22318 0.22378 Eigenvalues --- 0.22575 0.23186 0.23620 0.24136 0.24546 Eigenvalues --- 0.24768 0.25322 0.25926 0.27070 0.28753 Eigenvalues --- 0.29343 0.29671 0.29900 0.30568 0.31191 Eigenvalues --- 0.32171 0.32604 0.33535 0.34196 0.34373 Eigenvalues --- 0.34483 0.34633 0.34994 0.35241 0.35396 Eigenvalues --- 0.35532 0.35573 0.35605 0.35704 0.35860 Eigenvalues --- 0.36208 0.36331 0.36659 0.37515 0.38093 Eigenvalues --- 0.38367 0.38730 0.39590 0.40236 0.41210 Eigenvalues --- 0.43106 0.43757 0.43979 0.44548 0.45335 Eigenvalues --- 0.45897 0.46420 0.47928 0.48340 0.48523 Eigenvalues --- 0.48872 0.49538 0.50080 0.50742 0.51638 Eigenvalues --- 0.52110 0.53693 0.53902 0.56299 0.58860 Eigenvalues --- 0.60496 0.64728 1.27548 En-DIIS/RFO-DIIS IScMMF= 0 using points: 173 172 171 170 169 RFO step: Lambda=-3.14943160D-08. DidBck=T Rises=F RFO-DIIS coefs: 0.00350 0.38297 0.29893 0.00739 0.30721 Iteration 1 RMS(Cart)= 0.00032249 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 3.27539 0.00000 0.00000 0.00000 0.00000 3.27539 R2 3.24658 0.00001 -0.00001 0.00000 -0.00001 3.24657 R3 2.55990 -0.00001 -0.00004 0.00000 -0.00004 2.55986 R4 2.54147 0.00000 0.00000 0.00000 0.00000 2.54146 R5 2.65413 -0.00001 -0.00006 0.00000 -0.00006 2.65406 R6 1.84114 -0.00002 -0.00004 0.00000 -0.00004 1.84110 R7 2.55553 0.00002 0.00005 0.00000 0.00005 2.55558 R8 2.54016 -0.00001 -0.00004 0.00000 -0.00004 2.54013 R9 2.73562 0.00002 0.00006 0.00000 0.00006 2.73568 R10 2.49456 -0.00001 -0.00002 0.00000 -0.00002 2.49454 R11 2.56891 0.00003 0.00006 0.00000 0.00006 2.56897 R12 2.49732 -0.00001 -0.00002 0.00000 -0.00002 2.49730 R13 2.46217 0.00004 0.00005 0.00000 0.00005 2.46222 R14 2.60706 0.00003 0.00010 0.00000 0.00010 2.60716 R15 2.19181 0.00001 0.00000 0.00000 0.00000 2.19181 R16 2.04248 0.00000 0.00001 0.00000 0.00001 2.04249 R17 2.04190 -0.00004 -0.00009 0.00000 -0.00009 2.04181 R18 2.93577 0.00000 0.00002 0.00000 0.00002 2.93579 R19 2.06048 0.00001 0.00002 0.00000 0.00002 2.06050 R20 2.06039 0.00000 0.00000 0.00000 0.00000 2.06040 R21 2.95529 -0.00002 -0.00007 0.00000 -0.00007 2.95522 R22 2.88411 0.00001 0.00003 0.00000 0.00003 2.88413 R23 2.90174 -0.00001 -0.00003 0.00000 -0.00003 2.90171 R24 2.84679 0.00001 0.00004 0.00000 0.00004 2.84683 R25 2.06380 0.00000 -0.00001 0.00000 -0.00001 2.06379 R26 2.06365 0.00000 0.00000 0.00000 0.00000 2.06364 R27 2.06424 0.00000 0.00000 0.00000 0.00000 2.06424 R28 2.06413 -0.00001 -0.00002 0.00000 -0.00002 2.06410 R29 2.58139 -0.00001 -0.00004 0.00000 -0.00004 2.58135 R30 2.04049 0.00000 0.00000 0.00000 0.00000 2.04049 R31 2.78673 0.00001 0.00001 0.00000 0.00001 2.78674 R32 2.71265 -0.00002 -0.00006 0.00000 -0.00006 2.71258 R33 2.64610 0.00000 -0.00002 0.00000 -0.00002 2.64609 R34 2.64530 0.00002 0.00005 0.00000 0.00005 2.64535 R35 2.61834 0.00003 0.00006 0.00000 0.00006 2.61841 R36 2.04921 0.00000 0.00000 0.00000 0.00000 2.04922 R37 2.64507 -0.00002 -0.00005 0.00000 -0.00005 2.64503 R38 2.04821 0.00000 -0.00001 0.00000 -0.00001 2.04820 R39 2.64400 0.00000 -0.00001 0.00000 -0.00001 2.64400 R40 2.61940 0.00000 -0.00001 0.00000 -0.00001 2.61939 R41 2.04845 -0.00001 -0.00002 0.00000 -0.00002 2.04843 R42 2.04764 0.00000 0.00001 0.00000 0.00001 2.04765 R43 2.63379 0.00001 0.00002 0.00000 0.00002 2.63380 R44 2.63594 0.00001 0.00001 0.00000 0.00001 2.63594 R45 2.61786 0.00000 -0.00001 0.00000 -0.00001 2.61785 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61718 0.00000 0.00000 0.00000 0.00000 2.61717 R48 2.62746 0.00000 0.00000 0.00000 0.00000 2.62747 R49 2.04688 0.00000 0.00000 0.00000 0.00000 2.04688 R50 2.61597 0.00000 0.00000 0.00000 0.00000 2.61597 R51 2.04730 0.00000 0.00000 0.00000 0.00000 2.04730 A1 1.56336 -0.00001 -0.00003 0.00000 -0.00003 1.56333 A2 1.86061 0.00000 0.00002 0.00000 0.00002 1.86064 A3 1.91276 0.00002 0.00004 0.00000 0.00004 1.91280 A4 2.11307 -0.00002 -0.00009 0.00000 -0.00009 2.11298 A5 2.25548 0.00000 0.00006 0.00000 0.00006 2.25553 A6 1.78840 -0.00001 -0.00002 0.00000 -0.00002 1.78838 A7 1.78569 0.00001 0.00002 0.00000 0.00002 1.78572 A8 1.95768 0.00000 -0.00001 0.00000 -0.00001 1.95767 A9 2.00895 -0.00001 -0.00001 0.00000 -0.00001 2.00894 A10 2.12275 0.00000 0.00002 0.00000 0.00002 2.12277 A11 2.15147 0.00000 0.00000 0.00000 -0.00001 2.15146 A12 1.92896 -0.00001 -0.00002 0.00000 -0.00002 1.92894 A13 2.14435 0.00001 0.00002 0.00000 0.00002 2.14437 A14 2.20985 0.00000 0.00000 0.00000 0.00000 2.20985 A15 1.95457 -0.00002 -0.00008 0.00000 -0.00008 1.95449 A16 1.90051 0.00001 0.00013 0.00000 0.00013 1.90065 A17 1.86034 0.00000 -0.00006 0.00000 -0.00006 1.86028 A18 1.93127 0.00001 0.00006 0.00000 0.00006 1.93134 A19 1.91792 0.00000 -0.00005 0.00000 -0.00005 1.91787 A20 1.89710 0.00000 0.00000 0.00000 0.00000 1.89709 A21 1.91352 0.00000 0.00002 0.00000 0.00002 1.91354 A22 1.92945 0.00000 0.00000 0.00000 0.00000 1.92945 A23 1.86958 0.00000 0.00005 0.00000 0.00005 1.86964 A24 1.91510 -0.00001 -0.00009 0.00000 -0.00009 1.91501 A25 1.90811 0.00000 -0.00002 0.00000 -0.00002 1.90809 A26 1.92749 0.00001 0.00005 0.00000 0.00005 1.92754 A27 1.94416 -0.00001 -0.00004 0.00000 -0.00004 1.94412 A28 1.92658 0.00001 0.00006 0.00000 0.00005 1.92663 A29 1.88491 0.00000 -0.00001 0.00000 -0.00001 1.88490 A30 1.91485 0.00000 -0.00002 0.00000 -0.00002 1.91484 A31 1.90224 0.00000 -0.00001 0.00000 -0.00001 1.90222 A32 1.88992 0.00000 0.00002 0.00000 0.00002 1.88995 A33 1.92281 0.00001 0.00004 0.00000 0.00004 1.92285 A34 1.92532 0.00000 0.00000 0.00000 0.00000 1.92531 A35 1.92885 -0.00001 -0.00008 0.00000 -0.00008 1.92877 A36 1.89865 0.00000 0.00002 0.00000 0.00002 1.89867 A37 1.89665 0.00000 0.00003 0.00000 0.00003 1.89667 A38 1.89083 0.00000 0.00000 0.00000 0.00000 1.89083 A39 1.98475 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D121 3.13152 0.00001 0.00024 0.00000 0.00024 3.13176 D122 0.00067 0.00000 0.00004 0.00000 0.00004 0.00071 D123 -0.00884 0.00000 0.00010 0.00000 0.00010 -0.00873 D124 -3.13969 0.00000 -0.00010 0.00000 -0.00009 -3.13978 Item Value Threshold Converged? Maximum Force 0.000040 0.000002 NO RMS Force 0.000008 0.000001 NO Maximum Displacement 0.001831 0.000006 NO RMS Displacement 0.000322 0.000004 NO Predicted change in Energy=-3.929807D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992899 7.927697 6.677249 2 9 0 -2.007022 10.812340 2.835653 3 9 0 2.412028 9.469436 -0.000115 4 8 0 1.072987 8.393442 4.471215 5 7 0 1.117253 11.169708 5.084431 6 7 0 2.151762 10.906571 5.914744 7 7 0 2.699658 12.550855 4.462353 8 7 0 -0.511383 7.358189 6.486229 9 7 0 3.789795 4.281863 11.978584 10 6 0 3.071509 11.759342 5.503175 11 6 0 1.464074 12.145311 4.227270 12 6 0 -0.104885 10.396150 5.145310 13 6 0 -0.064482 9.169030 4.193432 14 6 0 -1.365197 8.319453 4.372166 15 6 0 -1.373765 7.104249 3.433541 16 6 0 -1.499382 7.859316 5.800363 17 6 0 -2.209261 7.235665 8.040542 18 6 0 -0.890945 7.007104 7.765332 19 6 0 2.997852 4.744225 11.268429 20 6 0 0.109686 6.428974 8.681396 21 6 0 -0.108397 6.398438 10.064221 22 6 0 0.832823 5.843589 10.916358 23 6 0 2.017514 5.316160 10.389619 24 6 0 2.251287 5.348926 9.010533 25 6 0 1.300606 5.902602 8.167339 26 6 0 0.062457 9.652388 2.751354 27 6 0 1.187980 9.325459 1.997133 28 6 0 1.313253 9.799674 0.701562 29 6 0 0.352932 10.600257 0.105798 30 6 0 -0.775607 10.932571 0.846855 31 6 0 -0.899270 10.457744 2.141290 32 1 0 4.042584 11.816676 5.974275 33 1 0 0.794609 12.524699 3.468776 34 1 0 0.904681 7.946535 5.320417 35 1 0 -2.219797 8.957046 4.135851 36 1 0 -2.757777 7.022049 8.945760 37 1 0 -1.011575 6.825553 10.485837 38 1 0 0.658232 5.825420 11.985912 39 1 0 3.170007 4.940438 8.605432 40 1 0 1.475428 5.924283 7.098186 41 1 0 1.961293 8.705442 2.430144 42 1 0 0.485432 10.953787 -0.909435 43 1 0 -1.558935 11.555841 0.432542 44 1 0 -0.946216 11.045175 4.900705 45 1 0 -0.210278 10.061447 6.177615 46 1 0 -0.494589 6.482335 3.614662 47 1 0 -2.270370 6.502891 3.599952 48 1 0 -1.365051 7.426659 2.389967 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.904180 0.000000 3 F 8.727965 5.419683 0.000000 4 O 4.649187 4.244124 4.789946 0.000000 5 N 5.471841 3.865981 5.515431 2.843527 0.000000 6 N 5.993550 5.175439 6.092508 3.092467 1.352357 7 N 7.660585 5.274602 5.430607 4.464327 2.190561 8 N 2.553184 5.243549 7.421345 2.764464 4.375519 9 N 9.348861 12.642919 13.126248 8.980352 10.105159 10 C 7.268906 5.814118 5.997064 4.048248 2.083779 11 C 6.607214 3.970128 5.092121 3.780077 1.344178 12 C 4.096428 3.020903 5.802504 2.419220 1.447660 13 C 4.035577 2.884006 4.879465 1.404471 2.488591 14 C 2.848911 2.997882 5.891242 2.441317 3.846275 15 C 3.717701 3.808992 5.631726 2.953876 5.045648 16 C 1.733262 4.215158 7.178939 2.944318 4.279956 17 C 1.718012 6.318573 9.539297 4.985348 5.939779 18 C 2.539611 6.326703 8.790612 4.078010 5.342972 19 C 8.191613 11.531804 12.233188 7.951353 9.114017 20 C 3.986077 7.607041 9.482290 4.744756 6.035553 21 C 4.704313 8.679833 10.820093 6.054538 7.004679 22 C 6.078626 9.902071 11.610773 6.935366 7.903152 23 C 6.760625 10.171887 11.196066 6.737158 7.951069 24 C 6.292517 9.279614 9.909401 5.591322 7.112089 25 C 4.975496 7.966982 8.981362 4.462895 6.105763 26 C 5.265207 2.373886 3.622780 2.358821 2.976257 27 C 6.429383 3.622425 2.346918 2.646310 3.596897 28 C 7.599742 4.074808 1.344884 4.030571 4.596189 29 C 7.843541 3.614757 2.351563 4.944226 5.069049 30 C 6.923810 2.342254 3.608204 4.795879 4.647172 31 C 5.599941 1.354618 4.065349 3.685063 3.638040 32 H 8.069470 6.888931 6.622808 4.774540 3.125373 33 H 6.765496 3.343973 4.897334 4.260242 2.133177 34 H 4.127042 4.781726 5.735799 0.974268 3.238783 35 H 2.848850 2.275501 6.230775 3.357461 4.114799 36 H 2.453899 7.229339 10.618157 6.047895 6.865041 37 H 4.432348 8.683933 11.343119 6.555864 7.251122 38 H 6.777332 10.756402 12.649881 7.952197 8.740855 39 H 7.114986 9.724773 9.754066 5.780354 7.444129 40 H 4.914957 7.361369 7.989443 3.627628 5.630096 41 H 6.571667 4.511206 2.587084 2.247755 3.718905 42 H 8.877713 4.500891 2.596524 5.987652 6.030942 43 H 7.363155 2.555096 4.506531 5.765298 5.380628 44 H 4.130822 2.333230 6.146445 3.360555 2.075371 45 H 3.541963 3.867924 6.737307 2.709394 2.045881 46 H 4.208333 4.652231 5.517047 2.615972 5.170080 47 H 3.467258 4.384616 6.609518 3.938442 5.954733 48 H 4.613211 3.474708 4.914444 3.348177 5.237593 6 7 8 9 10 6 N 0.000000 7 N 2.261260 0.000000 8 N 4.473249 6.432001 0.000000 9 N 9.129078 11.227571 7.624295 0.000000 10 C 1.320054 1.359440 5.759658 9.917638 0.000000 11 C 2.203398 1.321514 5.649945 11.283868 2.088243 12 C 2.438240 3.602034 3.345521 9.962262 3.475031 13 C 3.300561 4.376017 2.955636 9.967369 4.273123 14 C 4.630521 5.868214 2.474327 10.036617 5.726812 15 C 5.748336 6.878717 3.182310 10.375258 6.761194 16 C 4.757068 6.436827 1.302951 8.885042 6.015942 17 C 6.083838 8.071688 2.305143 7.760270 7.401919 18 C 5.280964 7.384800 1.379649 6.862052 6.588031 19 C 8.206846 10.361229 6.482050 1.159858 9.080498 20 C 5.645646 7.873100 2.463316 5.387461 6.876504 21 C 6.530676 8.781704 3.726331 4.831209 7.723615 22 C 7.238061 9.493507 4.871031 3.508703 8.325287 23 C 7.162068 9.377558 5.079532 2.595296 8.154926 24 C 6.362487 8.529640 4.247540 3.509267 7.353078 25 C 5.553230 7.738445 2.868478 4.832023 6.673475 26 C 3.993145 4.275916 4.420626 11.308287 4.589790 27 C 4.333182 4.331935 5.187482 11.482015 4.665169 28 C 5.394960 4.861550 6.538542 12.796513 5.476062 29 C 6.088799 5.318978 7.208880 13.881541 6.153521 30 C 5.852663 5.269548 6.681958 13.747370 6.096324 31 C 4.873315 4.766627 5.351280 12.526021 5.363163 32 H 2.099296 2.151366 6.393655 9.637896 1.080837 33 H 3.231557 2.148742 6.124008 12.220160 3.147829 34 H 3.266535 5.015773 1.926267 8.129261 4.389310 35 H 5.106431 6.101074 3.316519 10.930736 6.141690 36 H 6.955584 8.969517 3.347920 7.718636 8.262803 37 H 6.896107 9.101356 4.065803 5.634875 8.114232 38 H 8.056538 10.295767 5.827854 3.491319 9.113792 39 H 6.623547 8.677832 4.887656 3.492279 7.492072 40 H 5.165381 7.235870 2.525470 5.645540 6.256153 41 H 4.125978 4.411605 4.937717 10.681020 4.472405 42 H 7.024835 6.025739 8.283588 14.884033 6.961199 43 H 6.651719 5.946852 7.440751 14.657106 6.869771 44 H 3.262660 3.968831 4.036934 10.875135 4.124939 45 H 2.522413 4.196070 2.737429 9.113475 3.756041 46 H 5.645124 6.910046 3.002216 9.651591 6.643067 47 H 6.656269 7.875455 3.486569 10.576391 7.732284 48 H 6.074686 6.861051 4.184829 11.331538 6.938823 11 12 13 14 15 11 C 0.000000 12 C 2.522696 0.000000 13 C 3.346024 1.553553 0.000000 14 C 4.760563 2.549276 1.563837 0.000000 15 C 5.839148 3.921329 2.560269 1.535517 0.000000 16 C 5.443018 2.968036 2.521213 1.506479 2.487520 17 C 7.220738 4.774874 4.810221 3.917144 4.683992 18 C 6.668221 4.355230 4.256223 3.668889 4.359698 19 C 10.329883 8.891784 8.888891 8.909372 9.277189 20 C 7.372254 5.318687 5.261185 4.931395 5.495145 21 C 8.340816 6.338564 6.491862 6.137535 6.787138 22 C 9.211628 7.410135 7.553903 7.334006 7.902585 23 C 9.215104 7.603528 7.587624 7.528097 7.942610 24 C 8.348064 6.779821 6.569662 6.589192 6.879318 25 C 7.383921 5.594643 5.322120 5.229820 5.568219 26 C 3.218311 2.512411 1.526216 2.538098 3.003518 27 C 3.605732 3.567758 2.533152 3.629262 3.682333 28 C 4.237379 4.702531 3.806445 4.778963 4.684986 29 C 4.539643 5.064380 4.351023 5.133802 5.126151 30 C 4.232506 4.383416 3.849071 4.427619 4.658839 31 C 3.575554 3.107890 2.562995 3.125089 3.625050 32 H 3.131892 4.461679 5.200906 6.636371 7.615717 33 H 1.080477 2.854922 3.538881 4.813000 5.838182 34 H 4.374656 2.655277 1.924544 2.488091 3.075885 35 H 4.872812 2.750069 2.166479 1.092112 2.154499 36 H 8.144691 5.732871 5.869241 4.953817 5.683907 37 H 8.578947 6.487871 6.781093 6.303472 7.067088 38 H 10.039270 8.262430 8.510275 8.263389 8.882987 39 H 8.601670 7.243076 6.914381 7.064444 7.216399 40 H 6.851532 5.129201 4.619232 4.608382 4.789556 41 H 3.912747 3.807849 2.725411 3.871172 3.833176 42 H 5.363134 6.108959 5.433877 6.185455 6.094013 43 H 4.887332 5.066491 4.698356 5.102193 5.371867 44 H 2.733735 1.090368 2.190344 2.807928 4.226851 45 H 3.309047 1.090314 2.180515 2.761888 4.198650 46 H 6.023367 4.220510 2.781780 2.169511 1.092032 47 H 6.795330 4.715392 3.510906 2.171532 1.092349 48 H 5.800457 4.242382 2.824858 2.173981 1.092277 16 17 18 19 20 16 C 0.000000 17 C 2.431310 0.000000 18 C 2.226558 1.365993 0.000000 19 C 7.734898 6.613664 5.702198 0.000000 20 C 3.596572 2.537511 1.474677 4.227602 0.000000 21 C 4.716936 3.034774 2.503547 3.719586 1.400249 22 C 5.972917 4.411629 3.775462 2.453550 2.420879 23 C 6.316444 5.202719 4.266768 1.435438 2.792165 24 C 5.538481 4.939348 3.764799 2.453796 2.421010 25 C 4.155867 3.756634 2.486851 3.720113 1.399861 26 C 3.866640 6.243136 5.748606 10.259005 6.749669 27 C 4.882217 7.240944 6.555060 10.498585 7.364219 28 C 6.137889 8.534803 7.909095 11.834447 8.745739 29 C 6.585734 8.991411 8.551399 12.879948 9.539374 30 C 5.874180 8.214110 7.955370 12.694244 9.079987 31 C 4.527779 6.848287 6.598244 11.451486 7.747385 32 H 6.812072 8.021264 7.118959 8.896016 7.198856 33 H 5.697762 7.609084 7.193423 11.234974 8.049745 34 H 2.453053 4.195360 3.175596 7.072129 3.772425 35 H 2.120049 4.267302 4.329116 9.790066 5.699089 36 H 3.489713 1.079779 2.208777 6.611395 2.940064 37 H 4.822891 2.753563 2.729224 4.584745 2.161136 38 H 6.859522 5.077130 4.648615 2.675367 3.403675 39 H 6.179924 5.875687 4.633380 2.675760 3.403979 40 H 3.778650 4.023020 2.686505 4.593609 2.150934 41 H 4.904139 7.143552 6.283617 9.740687 6.905716 42 H 7.650924 10.059219 9.629242 13.898608 10.611276 43 H 6.517772 8.773169 8.654884 13.585981 9.854576 44 H 3.356349 5.095707 4.951279 9.788032 6.059528 45 H 2.579435 3.930836 3.509012 8.030028 4.423366 46 H 2.771819 4.805832 4.202445 8.590595 5.102920 47 H 2.697429 4.501058 4.416722 9.468506 5.611703 48 H 3.440354 5.716481 5.412517 10.249754 6.538524 21 22 23 24 25 21 C 0.000000 22 C 1.385601 0.000000 23 C 2.407635 1.399689 0.000000 24 C 2.789237 2.426706 1.399143 0.000000 25 C 2.414395 2.789159 2.407571 1.386120 0.000000 26 C 8.005960 9.042550 8.998233 7.904941 6.702746 27 C 8.679052 9.581343 9.337902 8.132111 7.056917 28 C 10.062250 10.964648 10.698427 9.472491 8.421708 29 C 10.818424 11.820508 11.681159 10.510687 9.378406 30 C 10.293850 11.396476 11.419716 10.343347 9.121443 31 C 8.937353 10.064412 10.147829 9.122091 7.867785 32 H 7.957110 8.390740 8.114979 7.366099 6.877809 33 H 9.046899 10.005257 10.067601 9.182849 8.135398 34 H 5.091817 5.978470 5.818425 4.709340 3.526951 35 H 6.793382 8.061475 8.385729 7.534696 6.162447 36 H 2.942628 4.261975 5.272399 5.281502 4.281305 37 H 1.084398 2.133403 3.385691 3.873399 3.401978 38 H 2.146850 1.083862 2.157578 3.408482 3.872996 39 H 3.873211 3.408591 2.157019 1.083981 2.147638 40 H 3.395687 3.872711 3.390752 2.142444 1.083569 41 H 8.239236 9.026599 8.651222 7.392688 6.419333 42 H 11.896426 12.887366 12.720013 11.529896 10.419540 43 H 11.021438 12.176236 12.282833 11.252801 9.998158 44 H 6.996857 8.149206 8.469562 7.717641 6.493471 45 H 5.341697 6.429159 6.724715 6.024334 4.851574 46 H 6.461656 7.448811 7.319198 6.159536 4.928051 47 H 6.817023 7.974602 8.117503 7.145027 5.828657 48 H 7.844143 8.946290 8.938141 7.824754 6.542667 26 27 28 29 30 26 C 0.000000 27 C 1.393748 0.000000 28 C 2.405792 1.385308 0.000000 29 C 2.825208 2.428901 1.384949 0.000000 30 C 2.443017 2.785968 2.380735 1.390395 0.000000 31 C 1.394882 2.378963 2.720502 2.394065 1.384310 32 H 5.559926 5.492958 6.270491 7.037914 7.091336 33 H 3.049740 3.543390 3.918192 3.899767 3.446001 34 H 3.196773 3.609142 4.993484 5.876982 5.634939 35 H 2.758444 4.040147 4.998680 5.055730 4.099497 36 H 7.296784 8.316136 9.604962 10.031202 9.209421 37 H 8.304623 9.118425 10.487243 11.129038 10.480135 38 H 10.013875 10.597481 11.981665 12.807396 12.337644 39 H 8.132009 8.174746 9.462076 10.593076 10.567358 40 H 5.898322 6.137701 7.480760 8.486355 8.320411 41 H 2.146034 1.081634 2.145995 3.402900 3.867496 42 H 3.908187 3.404874 2.147691 1.083161 2.162227 43 H 3.410123 3.868862 3.377271 2.162207 1.083386 44 H 2.752632 3.992861 4.928415 4.987672 4.059000 45 H 3.461355 4.469142 5.690064 6.121640 5.430971 46 H 3.332392 3.678423 4.770659 5.476103 5.248269 47 H 4.010179 4.743006 5.666728 5.989928 5.425489 48 H 2.668754 3.205889 3.956668 4.270904 3.875572 31 32 33 34 35 31 C 0.000000 32 H 6.400031 0.000000 33 H 2.983915 4.162711 0.000000 34 H 4.434779 5.025133 4.939664 0.000000 35 H 2.823856 7.125637 4.718027 3.490944 0.000000 36 H 7.845946 8.835332 8.537913 5.235588 5.212375 37 H 9.101477 8.414869 9.218552 5.622295 6.806275 38 H 10.990942 9.137219 10.836999 6.999191 8.928246 39 H 9.422570 7.413976 9.463021 4.995963 8.072192 40 H 7.124766 6.524858 7.563176 2.752402 5.623857 41 H 3.367020 5.154844 4.126334 3.169551 4.522638 42 H 3.386795 7.796370 4.661769 6.930397 6.063015 43 H 2.135602 7.883899 3.961891 6.556510 4.572196 44 H 2.821639 5.160997 2.696272 3.633669 2.562673 45 H 4.113840 4.605324 3.796737 2.539838 3.070287 46 H 4.258929 7.389785 6.180088 2.647912 3.061401 47 H 4.432661 8.586450 6.758216 3.889095 2.512494 48 H 3.076731 7.833392 5.640742 3.742925 2.474022 36 37 38 39 40 36 H 0.000000 37 H 2.336594 0.000000 38 H 4.726898 2.457386 0.000000 39 H 6.291865 4.957340 4.303469 0.000000 40 H 4.747489 4.298099 4.956556 2.472113 0.000000 41 H 8.219288 8.790115 10.065049 7.332833 5.455413 42 H 11.095127 12.212108 13.878760 11.571518 9.507787 43 H 9.719433 11.124026 13.085638 11.529206 9.238648 44 H 5.985798 7.000227 8.945404 8.242337 6.075922 45 H 4.836354 5.447372 7.241171 6.598891 4.561271 46 H 5.816693 6.899139 8.475751 6.380792 4.040709 47 H 5.393028 7.007431 8.908422 7.556044 5.157852 48 H 6.714299 8.125846 9.936789 8.085793 5.700244 41 42 43 44 45 41 H 0.000000 42 H 4.287891 0.000000 43 H 4.950474 2.518493 0.000000 44 H 4.475671 5.984621 4.538798 0.000000 45 H 4.538503 7.176807 6.087524 1.771955 0.000000 46 H 3.518046 6.435976 6.082696 4.762078 4.411305 47 H 4.911890 6.909378 6.005908 4.906902 4.853004 48 H 3.563911 5.172135 4.573757 4.424125 4.756247 46 47 48 46 H 0.000000 47 H 1.775962 0.000000 48 H 1.774635 1.771162 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2319120 0.0729731 0.0655469 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.4764748028 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4340185812 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-13308.chk" B after Tr= 0.000025 -0.000126 0.000152 Rot= 1.000000 0.000005 0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 8.33D-15 for 3666. Iteration 1 A*A^-1 deviation from orthogonality is 2.30D-15 for 3666 3557. Iteration 1 A^-1*A deviation from unit magnitude is 7.88D-15 for 3666. Iteration 1 A^-1*A deviation from orthogonality is 2.84D-15 for 3672 3560. Error on total polarization charges = 0.01037 SCF Done: E(RwB97XD) = -1794.99735037 A.U. after 6 cycles NFock= 6 Conv=0.66D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000038 0.000002257 0.000001329 2 9 0.000000252 0.000001875 0.000001273 3 9 -0.000001702 -0.000000534 -0.000000649 4 8 -0.000000595 -0.000000230 -0.000000413 5 7 0.000001460 -0.000000795 0.000000234 6 7 0.000001792 -0.000001206 -0.000000260 7 7 0.000001948 -0.000001654 -0.000000130 8 7 -0.000000271 0.000000486 0.000000562 9 7 -0.000000006 -0.000003121 -0.000001913 10 6 0.000002299 -0.000001601 -0.000000746 11 6 0.000001854 -0.000000066 -0.000000275 12 6 0.000001084 0.000000643 0.000000505 13 6 -0.000000148 0.000000041 0.000000454 14 6 -0.000000516 0.000001233 0.000000485 15 6 -0.000001754 0.000001443 0.000000373 16 6 -0.000000542 0.000000839 0.000000603 17 6 0.000000260 0.000001141 0.000000841 18 6 0.000000158 0.000000477 0.000000095 19 6 -0.000000203 -0.000002453 -0.000001671 20 6 -0.000000008 -0.000000313 -0.000000416 21 6 0.000000538 -0.000000497 0.000000063 22 6 0.000000285 -0.000001066 -0.000000567 23 6 0.000000019 -0.000001784 -0.000001255 24 6 -0.000000565 -0.000001745 -0.000001040 25 6 -0.000000704 -0.000000881 -0.000000872 26 6 -0.000000427 0.000000434 0.000000154 27 6 -0.000000793 -0.000000082 -0.000000418 28 6 -0.000000983 0.000000183 -0.000000224 29 6 -0.000000881 0.000000701 0.000000352 30 6 -0.000000220 0.000001345 0.000000685 31 6 0.000000049 0.000001345 0.000000608 32 1 0.000002214 -0.000002477 -0.000000997 33 1 0.000001725 -0.000000024 0.000000356 34 1 -0.000000415 -0.000000403 -0.000000205 35 1 -0.000000219 0.000001750 0.000001083 36 1 0.000000420 0.000001433 0.000000920 37 1 0.000001005 0.000000159 0.000000353 38 1 0.000000923 -0.000001047 -0.000000465 39 1 -0.000000942 -0.000002306 -0.000001650 40 1 -0.000000992 -0.000001008 -0.000000738 41 1 -0.000001093 -0.000000621 -0.000000588 42 1 -0.000000971 0.000000806 0.000000338 43 1 -0.000000104 0.000001919 0.000001205 44 1 0.000001418 0.000000816 0.000000870 45 1 0.000001182 0.000000372 0.000000473 46 1 -0.000001953 0.000000763 0.000000025 47 1 -0.000001969 0.000001972 0.000000775 48 1 -0.000001867 0.000001484 0.000000475 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003121 RMS 0.000001087 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000000330 RMS 0.000000092 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= -3.91D-08 DEPred=-3.93D-08 R= 9.94D-01 Trust test= 9.94D-01 RLast= 1.20D-03 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 -1 0 0 0 -1 0 0 0 -1 0 0 -1 0 0 -1 ITU= 0 -1 0 -1 -1 0 -1 0 -1 0 0 0 0 -1 -1 0 -1 0 -1 0 ITU= 0 -1 0 -1 0 -1 -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 ITU= 0 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 ITU= -1 0 -1 -1 -1 0 -1 -1 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 0 Eigenvalues --- 0.00016 0.00228 0.00412 0.00449 0.00487 Eigenvalues --- 0.00887 0.00923 0.01194 0.01313 0.01539 Eigenvalues --- 0.01627 0.01677 0.01841 0.01956 0.01975 Eigenvalues --- 0.02043 0.02061 0.02104 0.02138 0.02180 Eigenvalues --- 0.02204 0.02220 0.02246 0.02327 0.02358 Eigenvalues --- 0.02544 0.02622 0.02658 0.02833 0.03016 Eigenvalues --- 0.03160 0.03562 0.03976 0.04205 0.04699 Eigenvalues --- 0.04841 0.04962 0.05210 0.05357 0.05536 Eigenvalues --- 0.05685 0.06036 0.06345 0.06961 0.07745 Eigenvalues --- 0.08092 0.08500 0.08709 0.09052 0.10452 Eigenvalues --- 0.12006 0.13025 0.13845 0.14090 0.14479 Eigenvalues --- 0.14733 0.14831 0.15138 0.15558 0.15618 Eigenvalues --- 0.15697 0.15833 0.15954 0.16067 0.16127 Eigenvalues --- 0.16809 0.17802 0.18649 0.19264 0.20091 Eigenvalues --- 0.20659 0.21510 0.21675 0.21963 0.22298 Eigenvalues --- 0.22337 0.22944 0.23699 0.24224 0.24516 Eigenvalues --- 0.25059 0.26066 0.26621 0.27143 0.28163 Eigenvalues --- 0.28679 0.29425 0.29607 0.30821 0.31483 Eigenvalues --- 0.31899 0.33331 0.33683 0.34004 0.34195 Eigenvalues --- 0.34390 0.34464 0.34833 0.35185 0.35309 Eigenvalues --- 0.35353 0.35547 0.35557 0.35625 0.35797 Eigenvalues --- 0.35941 0.35952 0.36386 0.36531 0.37211 Eigenvalues --- 0.38041 0.38405 0.39573 0.40304 0.41732 Eigenvalues --- 0.42132 0.43624 0.44325 0.44683 0.45043 Eigenvalues --- 0.45541 0.46231 0.47031 0.47946 0.48370 Eigenvalues --- 0.48779 0.49419 0.49720 0.50513 0.51555 Eigenvalues --- 0.53480 0.53842 0.55028 0.59255 0.59978 Eigenvalues --- 0.64594 0.71770 1.26708 En-DIIS/RFO-DIIS IScMMF= 0 using points: 174 173 172 171 170 RFO step: Lambda=-3.23188762D-12. DidBck=F Rises=F RFO-DIIS coefs: 1.21028 0.00022 -0.15687 -0.06721 0.01359 Iteration 1 RMS(Cart)= 0.00001717 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27539 0.00000 0.00000 0.00000 0.00000 3.27539 R2 3.24657 0.00000 0.00000 0.00000 0.00000 3.24657 R3 2.55986 0.00000 0.00000 0.00000 0.00000 2.55986 R4 2.54146 0.00000 0.00000 0.00000 0.00000 2.54146 R5 2.65406 0.00000 0.00000 0.00000 0.00000 2.65406 R6 1.84110 0.00000 0.00000 0.00000 0.00000 1.84110 R7 2.55558 0.00000 0.00000 0.00000 0.00000 2.55558 R8 2.54013 0.00000 0.00000 0.00000 0.00000 2.54013 R9 2.73568 0.00000 0.00000 0.00000 0.00000 2.73568 R10 2.49454 0.00000 0.00000 0.00000 0.00000 2.49454 R11 2.56897 0.00000 0.00000 0.00000 0.00000 2.56897 R12 2.49730 0.00000 0.00000 0.00000 0.00000 2.49730 R13 2.46222 0.00000 0.00000 0.00000 0.00000 2.46222 R14 2.60716 0.00000 0.00000 0.00000 0.00000 2.60716 R15 2.19181 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000099 0.000006 NO RMS Displacement 0.000017 0.000004 NO Predicted change in Energy=-6.120878D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992897 7.927695 6.677243 2 9 0 -2.007024 10.812340 2.835657 3 9 0 2.412022 9.469446 -0.000121 4 8 0 1.072989 8.393440 4.471207 5 7 0 1.117250 11.169699 5.084438 6 7 0 2.151754 10.906561 5.914756 7 7 0 2.699660 12.550848 4.462373 8 7 0 -0.511382 7.358181 6.486223 9 7 0 3.789803 4.281888 11.978588 10 6 0 3.071505 11.759332 5.503193 11 6 0 1.464076 12.145304 4.227280 12 6 0 -0.104888 10.396141 5.145310 13 6 0 -0.064482 9.169026 4.193427 14 6 0 -1.365195 8.319446 4.372159 15 6 0 -1.373759 7.104241 3.433535 16 6 0 -1.499380 7.859309 5.800356 17 6 0 -2.209260 7.235665 8.040537 18 6 0 -0.890945 7.007102 7.765327 19 6 0 2.997857 4.744244 11.268433 20 6 0 0.109687 6.428974 8.681394 21 6 0 -0.108386 6.398466 10.064220 22 6 0 0.832835 5.843623 10.916360 23 6 0 2.017515 5.316170 10.389619 24 6 0 2.251276 5.348904 9.010531 25 6 0 1.300594 5.902578 8.167335 26 6 0 0.062455 9.652390 2.751352 27 6 0 1.187976 9.325463 1.997127 28 6 0 1.313248 9.799683 0.701558 29 6 0 0.352930 10.600273 0.105800 30 6 0 -0.775609 10.932583 0.846860 31 6 0 -0.899273 10.457748 2.141292 32 1 0 4.042577 11.816666 5.974299 33 1 0 0.794616 12.524693 3.468782 34 1 0 0.904684 7.946530 5.320409 35 1 0 -2.219796 8.957037 4.135843 36 1 0 -2.757776 7.022050 8.945756 37 1 0 -1.011558 6.825597 10.485834 38 1 0 0.658252 5.825472 11.985915 39 1 0 3.169986 4.940395 8.605430 40 1 0 1.475406 5.924234 7.098180 41 1 0 1.961289 8.705442 2.430133 42 1 0 0.485430 10.953810 -0.909431 43 1 0 -1.558937 11.555857 0.432551 44 1 0 -0.946220 11.045167 4.900708 45 1 0 -0.210281 10.061432 6.177612 46 1 0 -0.494586 6.482324 3.614664 47 1 0 -2.270367 6.502885 3.599940 48 1 0 -1.365036 7.426650 2.389962 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.904172 0.000000 3 F 8.727963 5.419683 0.000000 4 O 4.649187 4.244123 4.789946 0.000000 5 N 5.471830 3.865981 5.515437 2.843524 0.000000 6 N 5.993535 5.175438 6.092521 3.092466 1.352356 7 N 7.660574 5.274607 5.430620 4.464323 2.190561 8 N 2.553184 5.243548 7.421348 2.764468 4.375513 9 N 9.348860 12.642911 13.126254 8.980351 10.105137 10 C 7.268893 5.814121 5.997080 4.048245 2.083779 11 C 6.607205 3.970131 5.092125 3.780071 1.344178 12 C 4.096418 3.020901 5.802505 2.419219 1.447660 13 C 4.035574 2.884005 4.879464 1.404471 2.488591 14 C 2.848911 2.997883 5.891239 2.441317 3.846274 15 C 3.717704 3.809000 5.631725 2.953874 5.045647 16 C 1.733262 4.215155 7.178938 2.944319 4.279950 17 C 1.718011 6.318566 9.539298 4.985350 5.939765 18 C 2.539610 6.326699 8.790615 4.078014 5.342961 19 C 8.191613 11.531797 12.233195 7.951354 9.113998 20 C 3.986077 7.607036 9.482295 4.744760 6.035540 21 C 4.704313 8.679818 10.820090 6.054532 7.004647 22 C 6.078626 9.902056 11.610771 6.935361 7.903119 23 C 6.760623 10.171880 11.196073 6.737160 7.951052 24 C 6.292515 9.279619 9.909418 5.591334 7.112094 25 C 4.975494 7.966988 8.981379 4.462909 6.105771 26 C 5.265203 2.373886 3.622780 2.358821 2.976259 27 C 6.429381 3.622425 2.346917 2.646311 3.596902 28 C 7.599739 4.074808 1.344884 4.030571 4.596194 29 C 7.843538 3.614757 2.351563 4.944226 5.069050 30 C 6.923805 2.342254 3.608204 4.795879 4.647172 31 C 5.599936 1.354618 4.065349 3.685063 3.638042 32 H 8.069455 6.888934 6.622828 4.774538 3.125373 33 H 6.765491 3.343978 4.897329 4.260235 2.133177 34 H 4.127043 4.781725 5.735798 0.974268 3.238778 35 H 2.848849 2.275501 6.230770 3.357460 4.114800 36 H 2.453900 7.229332 10.618158 6.047897 6.865027 37 H 4.432346 8.683909 11.343108 6.555853 7.251077 38 H 6.777332 10.756383 12.649874 7.952188 8.740814 39 H 7.114984 9.724786 9.754093 5.780374 7.444149 40 H 4.914953 7.361385 7.989471 3.627657 5.630127 41 H 6.571665 4.511206 2.587083 2.247756 3.718911 42 H 8.877710 4.500891 2.596524 5.987653 6.030943 43 H 7.363150 2.555097 4.506531 5.765298 5.380627 44 H 4.130810 2.333227 6.146447 3.360555 2.075373 45 H 3.541950 3.867921 6.737308 2.709390 2.045880 46 H 4.208330 4.652243 5.517059 2.615974 5.170081 47 H 3.467264 4.384618 6.609515 3.938443 5.954732 48 H 4.613215 3.474722 4.914435 3.348168 5.237592 6 7 8 9 10 6 N 0.000000 7 N 2.261260 0.000000 8 N 4.473240 6.431994 0.000000 9 N 9.129051 11.227538 7.624293 0.000000 10 C 1.320054 1.359439 5.759649 9.917604 0.000000 11 C 2.203397 1.321515 5.649939 11.283843 2.088243 12 C 2.438239 3.602034 3.345518 9.962249 3.475031 13 C 3.300561 4.376018 2.955638 9.967366 4.273124 14 C 4.630519 5.868215 2.474327 10.036616 5.726811 15 C 5.748334 6.878719 3.182308 10.375258 6.761193 16 C 4.757060 6.436822 1.302952 8.885041 6.015935 17 C 6.083820 8.071674 2.305144 7.760271 7.401902 18 C 5.280949 7.384787 1.379649 6.862053 6.588016 19 C 8.206821 10.361200 6.482049 1.159858 9.080467 20 C 5.645627 7.873083 2.463316 5.387460 6.876484 21 C 6.530637 8.781664 3.726328 4.831210 7.723572 22 C 7.238021 9.493464 4.871028 3.508704 8.325241 23 C 7.162046 9.377534 5.079530 2.595297 8.154900 24 C 6.362491 8.529642 4.247541 3.509267 7.353080 25 C 5.553237 7.738452 2.868480 4.832023 6.673481 26 C 3.993150 4.275921 4.420628 11.308285 4.589795 27 C 4.333192 4.331943 5.187485 11.482017 4.665180 28 C 5.394970 4.861561 6.538545 12.796516 5.476075 29 C 6.088805 5.318986 7.208883 13.881541 6.153529 30 C 5.852666 5.269555 6.681959 13.747367 6.096330 31 C 4.873318 4.766634 5.351281 12.526016 5.363169 32 H 2.099296 2.151365 6.393645 9.637856 1.080837 33 H 3.231557 2.148743 6.124005 12.220139 3.147829 34 H 3.266530 5.015766 1.926271 8.129260 4.389303 35 H 5.106430 6.101077 3.316520 10.930734 6.141691 36 H 6.955564 8.969500 3.347920 7.718637 8.262784 37 H 6.896055 9.101303 4.065797 5.634877 8.114176 38 H 8.056487 10.295713 5.827851 3.491320 9.113735 39 H 6.623569 8.677853 4.887658 3.492277 7.492094 40 H 5.165416 7.235903 2.525474 5.645541 6.256187 41 H 4.125990 4.411614 4.937720 10.681025 4.472418 42 H 7.024841 6.025746 8.283591 14.884034 6.961207 43 H 6.651720 5.946858 7.440753 14.657102 6.869775 44 H 3.262659 3.968835 4.036931 10.875121 4.124940 45 H 2.522409 4.196069 2.737420 9.113458 3.756039 46 H 5.645123 6.910051 3.002209 9.651587 6.643069 47 H 6.656267 7.875456 3.486573 10.576400 7.732283 48 H 6.074682 6.861052 4.184826 11.331533 6.938821 11 12 13 14 15 11 C 0.000000 12 C 2.522697 0.000000 13 C 3.346023 1.553553 0.000000 14 C 4.760563 2.549275 1.563837 0.000000 15 C 5.839149 3.921328 2.560269 1.535516 0.000000 16 C 5.443014 2.968031 2.521213 1.506479 2.487519 17 C 7.220726 4.774864 4.810220 3.917145 4.683994 18 C 6.668210 4.355222 4.256222 3.668890 4.359698 19 C 10.329861 8.891772 8.888889 8.909371 9.277190 20 C 7.372240 5.318678 5.261185 4.931396 5.495145 21 C 8.340783 6.338540 6.491852 6.137532 6.787140 22 C 9.211593 7.410112 7.553894 7.334003 7.902587 23 C 9.215085 7.603518 7.587623 7.528096 7.942609 24 C 8.348068 6.779826 6.569670 6.589194 6.879315 25 C 7.383928 5.594652 5.322130 5.229823 5.568215 26 C 3.218312 2.512411 1.526216 2.538098 3.003522 27 C 3.605734 3.567760 2.533152 3.629260 3.682334 28 C 4.237381 4.702532 3.806445 4.778961 4.684988 29 C 4.539643 5.064378 4.351022 5.133803 5.126159 30 C 4.232508 4.383413 3.849070 4.427621 4.658849 31 C 3.575557 3.107888 2.562994 3.125090 3.625057 32 H 3.131892 4.461679 5.200907 6.636369 7.615715 33 H 1.080477 2.854923 3.538878 4.813001 5.838184 34 H 4.374649 2.655276 1.924543 2.488090 3.075881 35 H 4.872814 2.750069 2.166479 1.092112 2.154499 36 H 8.144678 5.732861 5.869239 4.953818 5.683910 37 H 8.578902 6.487837 6.781077 6.303465 7.067090 38 H 10.039225 8.262401 8.510262 8.263385 8.882990 39 H 8.601689 7.243093 6.914397 7.064449 7.216395 40 H 6.851562 5.129228 4.619255 4.608388 4.789548 41 H 3.912749 3.807852 2.725411 3.871169 3.833172 42 H 5.363134 6.108957 5.433876 6.185456 6.094022 43 H 4.887333 5.066488 4.698355 5.102196 5.371879 44 H 2.733740 1.090369 2.190345 2.807928 4.226853 45 H 3.309047 1.090314 2.180513 2.761884 4.198645 46 H 6.023371 4.220510 2.781785 2.169510 1.092032 47 H 6.795330 4.715391 3.510906 2.171532 1.092349 48 H 5.800458 4.242381 2.824854 2.173980 1.092277 16 17 18 19 20 16 C 0.000000 17 C 2.431311 0.000000 18 C 2.226558 1.365993 0.000000 19 C 7.734898 6.613665 5.702198 0.000000 20 C 3.596572 2.537511 1.474677 4.227602 0.000000 21 C 4.716933 3.034776 2.503546 3.719587 1.400248 22 C 5.972915 4.411630 3.775461 2.453551 2.420879 23 C 6.316442 5.202718 4.266767 1.435439 2.792163 24 C 5.538482 4.939346 3.764798 2.453797 2.421010 25 C 4.155868 3.756631 2.486851 3.720114 1.399861 26 C 3.866639 6.243135 5.748606 10.259004 6.749669 27 C 4.882217 7.240944 6.555062 10.498588 7.364222 28 C 6.137889 8.534803 7.909097 11.834451 8.745743 29 C 6.585735 8.991410 8.551401 12.879949 9.539376 30 C 5.874179 8.214106 7.955369 12.694242 9.079986 31 C 4.527777 6.848283 6.598242 11.451483 7.747383 32 H 6.812064 8.021245 7.118941 8.895979 7.198833 33 H 5.697760 7.609076 7.193416 11.234955 8.049735 34 H 2.453056 4.195363 3.175600 7.072129 3.772428 35 H 2.120049 4.267302 4.329116 9.790065 5.699089 36 H 3.489713 1.079779 2.208776 6.611395 2.940063 37 H 4.822887 2.753566 2.729222 4.584747 2.161135 38 H 6.859519 5.077133 4.648615 2.675367 3.403675 39 H 6.179926 5.875684 4.633381 2.675760 3.403979 40 H 3.778652 4.023015 2.686504 4.593610 2.150934 41 H 4.904139 7.143553 6.283621 9.740694 6.905722 42 H 7.650924 10.059218 9.629244 13.898610 10.611278 43 H 6.517772 8.773166 8.654883 13.585978 9.854574 44 H 3.356344 5.095694 4.951269 9.788018 6.059518 45 H 2.579427 3.930822 3.508999 8.030012 4.423352 46 H 2.771814 4.805828 4.202439 8.590591 5.102914 47 H 2.697432 4.501067 4.416728 9.468516 5.611710 48 H 3.440354 5.716484 5.412516 10.249751 6.538522 21 22 23 24 25 21 C 0.000000 22 C 1.385601 0.000000 23 C 2.407634 1.399689 0.000000 24 C 2.789237 2.426706 1.399143 0.000000 25 C 2.414395 2.789160 2.407571 1.386121 0.000000 26 C 8.005951 9.042541 8.998233 7.904951 6.702757 27 C 8.679047 9.581339 9.337906 8.132125 7.056932 28 C 10.062245 10.964643 10.698431 9.472506 8.421723 29 C 10.818416 11.820500 11.681161 10.510701 9.378419 30 C 10.293839 11.396466 11.419715 10.343357 9.121454 31 C 8.937341 10.064401 10.147826 9.122099 7.867794 32 H 7.957062 8.390688 8.114947 7.366098 6.877813 33 H 9.046871 10.005228 10.067585 9.182853 8.135406 34 H 5.091813 5.978466 5.818426 4.709350 3.526964 35 H 6.793378 8.061471 8.385728 7.534699 6.162450 36 H 2.942632 4.261978 5.272397 5.281497 4.281299 37 H 1.084398 2.133404 3.385692 3.873400 3.401977 38 H 2.146851 1.083862 2.157578 3.408482 3.872996 39 H 3.873211 3.408591 2.157018 1.083981 2.147638 40 H 3.395686 3.872712 3.390752 2.142445 1.083569 41 H 8.239234 9.026598 8.651228 7.392704 6.419350 42 H 11.896419 12.887359 12.720016 11.529910 10.419554 43 H 11.021426 12.176225 12.282830 11.252810 9.998168 44 H 6.996832 8.149182 8.469550 7.717645 6.493478 45 H 5.341668 6.429132 6.724700 6.024335 4.851578 46 H 6.461652 7.448808 7.319193 6.159527 4.928041 47 H 6.817036 7.974615 8.117510 7.145028 5.828656 48 H 7.844142 8.946288 8.938137 7.824748 6.542661 26 27 28 29 30 26 C 0.000000 27 C 1.393748 0.000000 28 C 2.405791 1.385308 0.000000 29 C 2.825208 2.428901 1.384948 0.000000 30 C 2.443017 2.785968 2.380734 1.390395 0.000000 31 C 1.394882 2.378962 2.720502 2.394066 1.384310 32 H 5.559933 5.492971 6.270507 7.037925 7.091343 33 H 3.049737 3.543385 3.918187 3.899760 3.445997 34 H 3.196773 3.609142 4.993484 5.876982 5.634938 35 H 2.758442 4.040143 4.998676 5.055728 4.099496 36 H 7.296782 8.316135 9.604961 10.031200 9.209417 37 H 8.304606 9.118411 10.487229 11.129021 10.480116 38 H 10.013862 10.597472 11.981656 12.807383 12.337629 39 H 8.132028 8.174769 9.462101 10.593099 10.567377 40 H 5.898346 6.137728 7.480787 8.486381 8.320434 41 H 2.146034 1.081634 2.145995 3.402900 3.867495 42 H 3.908187 3.404874 2.147690 1.083161 2.162227 43 H 3.410123 3.868861 3.377270 2.162207 1.083386 44 H 2.752633 3.992864 4.928417 4.987671 4.058999 45 H 3.461353 4.469142 5.690064 6.121639 5.430969 46 H 3.332404 3.678434 4.770674 5.476122 5.248287 47 H 4.010179 4.743005 5.666727 5.989932 5.425493 48 H 2.668754 3.205882 3.956665 4.270911 3.875584 31 32 33 34 35 31 C 0.000000 32 H 6.400037 0.000000 33 H 2.983916 4.162712 0.000000 34 H 4.434778 5.025126 4.939657 0.000000 35 H 2.823854 7.125637 4.718031 3.490944 0.000000 36 H 7.845941 8.835309 8.537904 5.235591 5.212375 37 H 9.101457 8.414808 9.218513 5.622285 6.806266 38 H 10.990927 9.137153 10.836960 6.999185 8.928241 39 H 9.422587 7.413998 9.463040 4.995980 8.072197 40 H 7.124786 6.524893 7.563204 2.752430 5.623863 41 H 3.367019 5.154860 4.126330 3.169551 4.522634 42 H 3.386796 7.796381 4.661761 6.930397 6.063013 43 H 2.135602 7.883905 3.961888 6.556510 4.572196 44 H 2.821639 5.160998 2.696279 3.633668 2.562675 45 H 4.113838 4.605321 3.796740 2.539833 3.070286 46 H 4.258943 7.389785 6.180093 2.647909 3.061402 47 H 4.432662 8.586449 6.758217 3.889097 2.512490 48 H 3.076740 7.833389 5.640744 3.742916 2.474025 36 37 38 39 40 36 H 0.000000 37 H 2.336603 0.000000 38 H 4.726903 2.457388 0.000000 39 H 6.291858 4.957340 4.303469 0.000000 40 H 4.747479 4.298098 4.956556 2.472114 0.000000 41 H 8.219290 8.790105 10.065043 7.332859 5.455443 42 H 11.095126 12.212091 13.878748 11.571542 9.507813 43 H 9.719428 11.124005 13.085620 11.529224 9.238669 44 H 5.985784 7.000191 8.945373 8.242352 6.075945 45 H 4.836340 5.447334 7.241138 6.598903 4.561292 46 H 5.816689 6.899136 8.475749 6.380782 4.040694 47 H 5.393037 7.007445 8.908438 7.556041 5.157841 48 H 6.714303 8.125845 9.936789 8.085786 5.700234 41 42 43 44 45 41 H 0.000000 42 H 4.287891 0.000000 43 H 4.950474 2.518493 0.000000 44 H 4.475675 5.984620 4.538795 0.000000 45 H 4.538505 7.176805 6.087521 1.771955 0.000000 46 H 3.518052 6.435996 6.082715 4.762082 4.411297 47 H 4.911886 6.909382 6.005915 4.906902 4.852999 48 H 3.563897 5.172143 4.573774 4.424130 4.756241 46 47 48 46 H 0.000000 47 H 1.775962 0.000000 48 H 1.774635 1.771162 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2319122 0.0729731 0.0655470 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.4768873541 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4344311414 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-13308.chk" B after Tr= 0.000018 0.000002 -0.000002 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 1.02D-14 for 3662. Iteration 1 A*A^-1 deviation from orthogonality is 2.72D-15 for 3662 3592. Iteration 1 A^-1*A deviation from unit magnitude is 1.02D-14 for 3662. Iteration 1 A^-1*A deviation from orthogonality is 1.82D-15 for 3077 1616. Error on total polarization charges = 0.01037 SCF Done: E(RwB97XD) = -1794.99735037 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 -0.000000237 0.000002235 0.000001254 2 9 0.000000210 0.000001836 0.000001270 3 9 -0.000001576 -0.000000514 -0.000000699 4 8 -0.000000442 -0.000000356 -0.000000525 5 7 0.000001475 -0.000000434 -0.000000331 6 7 0.000002310 -0.000001506 0.000000180 7 7 0.000001106 -0.000001923 -0.000000932 8 7 -0.000000776 0.000000864 0.000000068 9 7 0.000000060 -0.000003106 -0.000001741 10 6 0.000001889 -0.000001677 -0.000000299 11 6 0.000002254 0.000000394 -0.000000170 12 6 0.000001089 0.000000740 0.000000731 13 6 -0.000000082 0.000000035 0.000000728 14 6 -0.000000645 0.000001117 0.000000737 15 6 -0.000001886 0.000001272 0.000000398 16 6 -0.000000257 0.000000630 0.000001249 17 6 0.000000270 0.000001162 0.000000596 18 6 0.000000628 0.000000390 0.000000045 19 6 -0.000000643 -0.000002503 -0.000002219 20 6 -0.000000622 -0.000000317 -0.000000227 21 6 0.000000519 -0.000000474 0.000000077 22 6 -0.000000092 -0.000001368 -0.000000606 23 6 0.000000535 -0.000001836 -0.000000549 24 6 -0.000000705 -0.000001481 -0.000001584 25 6 -0.000000070 -0.000001282 -0.000001002 26 6 -0.000000786 0.000000327 -0.000000019 27 6 -0.000000575 -0.000000221 -0.000000532 28 6 -0.000000755 0.000000250 -0.000000125 29 6 -0.000001417 0.000000702 0.000000358 30 6 -0.000000123 0.000001324 0.000000557 31 6 0.000000209 0.000001735 0.000000500 32 1 0.000002281 -0.000002526 -0.000000976 33 1 0.000001875 -0.000000081 0.000000633 34 1 -0.000000437 -0.000000441 -0.000000076 35 1 -0.000000277 0.000001739 0.000001016 36 1 0.000000310 0.000001498 0.000000994 37 1 0.000001103 0.000000178 0.000000437 38 1 0.000000941 -0.000000942 -0.000000443 39 1 -0.000000847 -0.000002142 -0.000001666 40 1 -0.000000869 -0.000000847 -0.000000584 41 1 -0.000001048 -0.000000630 -0.000000519 42 1 -0.000000984 0.000000759 0.000000340 43 1 -0.000000071 0.000001844 0.000001260 44 1 0.000001672 0.000000714 0.000000850 45 1 0.000001123 0.000000535 0.000000542 46 1 -0.000001961 0.000000832 -0.000000099 47 1 -0.000001887 0.000002010 0.000000796 48 1 -0.000001786 0.000001482 0.000000308 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003106 RMS 0.000001114 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000001026 RMS 0.000000199 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= -2.76D-10 DEPred=-6.12D-12 R= 4.50D+01 Trust test= 4.50D+01 RLast= 5.93D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 -1 -1 0 0 0 -1 0 0 0 -1 0 0 -1 0 0 ITU= -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 0 0 -1 -1 0 -1 0 -1 ITU= 0 0 -1 0 -1 0 -1 -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 ITU= 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 0 0 -1 0 -1 ITU= 0 -1 0 -1 -1 -1 0 -1 -1 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 Eigenvalues --- 0.00147 0.00214 0.00368 0.00476 0.00711 Eigenvalues --- 0.00903 0.00921 0.01133 0.01470 0.01583 Eigenvalues --- 0.01641 0.01861 0.01918 0.01952 0.02007 Eigenvalues --- 0.02058 0.02070 0.02126 0.02191 0.02196 Eigenvalues --- 0.02218 0.02244 0.02291 0.02326 0.02370 Eigenvalues --- 0.02377 0.02570 0.02695 0.02879 0.03019 Eigenvalues --- 0.03083 0.03770 0.04077 0.04165 0.04659 Eigenvalues --- 0.04783 0.04953 0.05272 0.05393 0.05617 Eigenvalues --- 0.05666 0.05895 0.06518 0.07162 0.07297 Eigenvalues --- 0.08334 0.08400 0.09033 0.09073 0.11087 Eigenvalues --- 0.12109 0.13028 0.13236 0.14096 0.14413 Eigenvalues --- 0.14458 0.14874 0.15286 0.15517 0.15657 Eigenvalues --- 0.15683 0.15826 0.15987 0.16104 0.16500 Eigenvalues --- 0.16973 0.18306 0.18972 0.19718 0.20141 Eigenvalues --- 0.21010 0.21386 0.21694 0.21926 0.22195 Eigenvalues --- 0.22438 0.23233 0.23614 0.23868 0.24250 Eigenvalues --- 0.24659 0.24935 0.26369 0.27339 0.29106 Eigenvalues --- 0.29193 0.29584 0.30198 0.30589 0.31301 Eigenvalues --- 0.31929 0.32422 0.33290 0.34047 0.34146 Eigenvalues --- 0.34400 0.34454 0.34527 0.35076 0.35388 Eigenvalues --- 0.35473 0.35494 0.35565 0.35692 0.35829 Eigenvalues --- 0.35922 0.36107 0.36500 0.37418 0.37738 Eigenvalues --- 0.38105 0.38410 0.38972 0.40102 0.41083 Eigenvalues --- 0.42758 0.43056 0.43601 0.44181 0.45008 Eigenvalues --- 0.45548 0.46359 0.47592 0.47634 0.48444 Eigenvalues --- 0.48745 0.48866 0.49986 0.50541 0.51939 Eigenvalues --- 0.52391 0.53792 0.54407 0.55155 0.59174 Eigenvalues --- 0.59939 0.64610 1.26918 En-DIIS/RFO-DIIS IScMMF= 0 using points: 175 174 173 172 171 RFO step: Lambda=-2.40721293D-11. DidBck=T Rises=F RFO-DIIS coefs: 0.16605 0.21619 0.00150 0.22271 0.39355 Iteration 1 RMS(Cart)= 0.00002427 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27539 0.00000 0.00000 0.00000 0.00000 3.27539 R2 3.24657 0.00000 0.00000 0.00000 0.00000 3.24657 R3 2.55986 0.00000 0.00000 0.00000 0.00000 2.55986 R4 2.54146 0.00000 0.00000 0.00000 0.00000 2.54146 R5 2.65406 0.00000 0.00000 0.00000 0.00000 2.65406 R6 1.84110 0.00000 0.00000 0.00000 0.00000 1.84110 R7 2.55558 0.00000 0.00000 0.00000 0.00000 2.55558 R8 2.54013 0.00000 0.00000 0.00000 0.00000 2.54013 R9 2.73568 0.00000 0.00000 0.00000 0.00000 2.73568 R10 2.49454 0.00000 0.00000 0.00000 0.00000 2.49454 R11 2.56897 0.00000 0.00000 0.00000 0.00000 2.56897 R12 2.49730 0.00000 0.00000 0.00000 0.00000 2.49730 R13 2.46222 0.00000 0.00000 0.00000 0.00000 2.46222 R14 2.60716 0.00000 0.00000 0.00000 0.00000 2.60716 R15 2.19181 0.00000 0.00000 0.00000 0.00000 2.19181 R16 2.04249 0.00000 0.00000 0.00000 0.00000 2.04249 R17 2.04181 0.00000 0.00000 0.00000 0.00000 2.04181 R18 2.93579 0.00000 0.00000 0.00000 0.00000 2.93579 R19 2.06050 0.00000 0.00000 0.00000 0.00000 2.06050 R20 2.06040 0.00000 0.00000 0.00000 0.00000 2.06040 R21 2.95522 0.00000 0.00000 0.00000 0.00000 2.95522 R22 2.88413 0.00000 0.00000 0.00000 0.00000 2.88413 R23 2.90170 0.00000 0.00000 0.00000 0.00000 2.90171 R24 2.84683 0.00000 0.00000 0.00000 0.00000 2.84683 R25 2.06379 0.00000 0.00000 0.00000 0.00000 2.06379 R26 2.06364 0.00000 0.00000 0.00000 0.00000 2.06364 R27 2.06424 0.00000 0.00000 0.00000 0.00000 2.06424 R28 2.06410 0.00000 0.00000 0.00000 0.00000 2.06410 R29 2.58135 0.00000 0.00000 0.00000 0.00000 2.58135 R30 2.04049 0.00000 0.00000 0.00000 0.00000 2.04049 R31 2.78674 0.00000 0.00000 0.00000 0.00000 2.78674 R32 2.71259 0.00000 0.00000 0.00000 0.00000 2.71259 R33 2.64609 0.00000 0.00000 0.00000 0.00000 2.64609 R34 2.64535 0.00000 0.00000 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0.00000 1.86063 A3 1.91279 0.00000 0.00000 0.00000 0.00000 1.91280 A4 2.11298 0.00000 0.00000 0.00000 0.00000 2.11298 A5 2.25554 0.00000 0.00000 0.00000 0.00000 2.25553 A6 1.78838 0.00000 0.00000 0.00000 0.00000 1.78838 A7 1.78572 0.00000 0.00000 0.00000 0.00000 1.78572 A8 1.95767 0.00000 0.00000 0.00000 0.00000 1.95767 A9 2.00893 0.00000 0.00000 0.00000 0.00000 2.00893 A10 2.12277 0.00000 0.00000 0.00000 0.00000 2.12277 A11 2.15146 0.00000 0.00000 0.00000 0.00000 2.15146 A12 1.92894 0.00000 0.00000 0.00000 0.00000 1.92894 A13 2.14437 0.00000 0.00000 0.00000 0.00000 2.14437 A14 2.20985 0.00000 0.00000 0.00000 0.00000 2.20985 A15 1.95449 0.00000 0.00000 0.00000 0.00000 1.95449 A16 1.90065 0.00000 0.00000 0.00000 0.00000 1.90065 A17 1.86028 0.00000 0.00000 0.00000 0.00000 1.86028 A18 1.93134 0.00000 0.00000 0.00000 0.00000 1.93134 A19 1.91787 0.00000 0.00000 0.00000 0.00000 1.91787 A20 1.89709 0.00000 0.00000 0.00000 0.00000 1.89709 A21 1.91354 0.00000 0.00000 0.00000 0.00000 1.91354 A22 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0.00000 -3.11603 D88 0.01591 0.00000 0.00000 0.00000 0.00000 0.01590 D89 3.13797 0.00000 0.00000 0.00000 0.00000 3.13798 D90 0.00040 0.00000 0.00000 0.00000 0.00000 0.00040 D91 0.00602 0.00000 0.00001 0.00000 0.00001 0.00603 D92 -3.13155 0.00000 0.00000 0.00000 0.00000 -3.13155 D93 -3.14158 0.00000 -0.00001 0.00000 -0.00001 -3.14159 D94 0.00318 0.00000 -0.00001 0.00000 0.00000 0.00317 D95 -0.00401 0.00000 0.00000 0.00000 0.00000 -0.00402 D96 3.14075 0.00000 0.00000 0.00000 0.00000 3.14074 D97 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00001 D98 -3.13507 0.00000 0.00000 0.00000 0.00000 -3.13507 D99 3.13840 0.00000 0.00000 0.00000 0.00000 3.13841 D100 0.00335 0.00000 0.00000 0.00000 0.00000 0.00335 D101 -3.10966 0.00000 0.00000 0.00001 0.00001 -3.10964 D102 0.02720 0.00000 0.00000 0.00001 0.00001 0.02721 D103 0.00176 0.00000 0.00000 0.00000 0.00000 0.00176 D104 3.13861 0.00000 0.00000 0.00000 0.00000 3.13861 D105 -0.02214 0.00000 0.00000 -0.00001 -0.00001 -0.02215 D106 3.10872 0.00000 0.00000 -0.00001 -0.00001 3.10871 D107 -3.13280 0.00000 0.00000 0.00000 0.00000 -3.13280 D108 -0.00194 0.00000 0.00001 0.00000 0.00000 -0.00194 D109 3.13917 0.00000 0.00000 0.00000 0.00000 3.13917 D110 -0.00043 0.00000 0.00000 0.00000 -0.00001 -0.00043 D111 0.00235 0.00000 0.00000 0.00000 0.00000 0.00235 D112 -3.13725 0.00000 0.00000 0.00000 0.00000 -3.13725 D113 -3.14043 0.00000 0.00000 0.00000 0.00000 -3.14042 D114 0.00062 0.00000 0.00000 0.00000 0.00000 0.00062 D115 -0.00083 0.00000 0.00001 0.00000 0.00001 -0.00083 D116 3.14022 0.00000 0.00000 0.00000 0.00000 3.14022 D117 0.00069 0.00000 0.00000 0.00000 0.00000 0.00069 D118 3.14116 0.00000 0.00000 0.00000 0.00000 3.14116 D119 -3.14036 0.00000 0.00000 0.00000 0.00000 -3.14035 D120 0.00012 0.00000 0.00000 0.00000 0.00000 0.00012 D121 3.13176 0.00000 0.00000 0.00000 0.00000 3.13176 D122 0.00072 0.00000 0.00000 0.00000 0.00000 0.00072 D123 -0.00873 0.00000 0.00000 0.00000 0.00000 -0.00873 D124 -3.13978 0.00000 0.00000 0.00000 0.00000 -3.13978 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000124 0.000006 NO RMS Displacement 0.000024 0.000004 NO Predicted change in Energy=-4.023752D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992903 7.927698 6.677256 2 9 0 -2.007034 10.812331 2.835637 3 9 0 2.412042 9.469450 -0.000099 4 8 0 1.072978 8.393447 4.471220 5 7 0 1.117251 11.169706 5.084431 6 7 0 2.151761 10.906553 5.914737 7 7 0 2.699669 12.550835 4.462350 8 7 0 -0.511387 7.358194 6.486234 9 7 0 3.789807 4.281878 11.978582 10 6 0 3.071517 11.759314 5.503167 11 6 0 1.464078 12.145309 4.227271 12 6 0 -0.104893 10.396157 5.145307 13 6 0 -0.064491 9.169033 4.193432 14 6 0 -1.365204 8.319455 4.372169 15 6 0 -1.373770 7.104251 3.433544 16 6 0 -1.499388 7.859318 5.800368 17 6 0 -2.209264 7.235656 8.040543 18 6 0 -0.890948 7.007102 7.765334 19 6 0 2.997862 4.744236 11.268428 20 6 0 0.109687 6.428973 8.681397 21 6 0 -0.108399 6.398429 10.064221 22 6 0 0.832822 5.843583 10.916358 23 6 0 2.017519 5.316167 10.389618 24 6 0 2.251296 5.348940 9.010533 25 6 0 1.300611 5.902612 8.167339 26 6 0 0.062450 9.652385 2.751352 27 6 0 1.187978 9.325461 1.997137 28 6 0 1.313260 9.799682 0.701569 29 6 0 0.352942 10.600263 0.105800 30 6 0 -0.775603 10.932571 0.846850 31 6 0 -0.899275 10.457740 2.141282 32 1 0 4.042596 11.816633 5.974259 33 1 0 0.794613 12.524707 3.468782 34 1 0 0.904669 7.946542 5.320424 35 1 0 -2.219806 8.957045 4.135854 36 1 0 -2.757781 7.022032 8.945759 37 1 0 -1.011583 6.825534 10.485838 38 1 0 0.658229 5.825407 11.985911 39 1 0 3.170020 4.940460 8.605431 40 1 0 1.475435 5.924297 7.098187 41 1 0 1.961291 8.705445 2.430150 42 1 0 0.485448 10.953798 -0.909431 43 1 0 -1.558930 11.555841 0.432532 44 1 0 -0.946217 11.045187 4.900692 45 1 0 -0.210296 10.061461 6.177612 46 1 0 -0.494593 6.482337 3.614665 47 1 0 -2.270374 6.502891 3.599957 48 1 0 -1.365057 7.426659 2.389970 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.904191 0.000000 3 F 8.727972 5.419682 0.000000 4 O 4.649183 4.244126 4.789944 0.000000 5 N 5.471843 3.865999 5.515415 2.843519 0.000000 6 N 5.993545 5.175453 6.092479 3.092445 1.352357 7 N 7.660587 5.274623 5.430572 4.464311 2.190560 8 N 2.553183 5.243556 7.421345 2.764461 4.375515 9 N 9.348862 12.642928 13.126231 8.980348 10.105149 10 C 7.268904 5.814135 5.997026 4.048226 2.083779 11 C 6.607220 3.970150 5.092103 3.780071 1.344178 12 C 4.096433 3.020913 5.802495 2.419219 1.447660 13 C 4.035578 2.884009 4.879464 1.404470 2.488591 14 C 2.848912 2.997884 5.891249 2.441315 3.846275 15 C 3.717704 3.808986 5.631736 2.953874 5.045645 16 C 1.733261 4.215165 7.178943 2.944316 4.279957 17 C 1.718012 6.318588 9.539300 4.985345 5.939785 18 C 2.539611 6.326715 8.790611 4.078007 5.342974 19 C 8.191615 11.531814 12.233174 7.951350 9.114010 20 C 3.986078 7.607053 9.482285 4.744753 6.035553 21 C 4.704313 8.679849 10.820090 6.054537 7.004685 22 C 6.078626 9.902085 11.610766 6.935365 7.903154 23 C 6.760625 10.171896 11.196054 6.737154 7.951063 24 C 6.292519 9.279620 9.909386 5.591317 7.112077 25 C 4.975498 7.966989 8.981351 4.462889 6.105753 26 C 5.265211 2.373887 3.622780 2.358821 2.976260 27 C 6.429387 3.622425 2.346917 2.646311 3.596891 28 C 7.599750 4.074807 1.344884 4.030570 4.596180 29 C 7.843552 3.614757 2.351562 4.944226 5.069044 30 C 6.923822 2.342254 3.608203 4.795879 4.647174 31 C 5.599951 1.354619 4.065348 3.685064 3.638049 32 H 8.069465 6.888947 6.622758 4.774511 3.125372 33 H 6.765506 3.343999 4.897327 4.260243 2.133177 34 H 4.127035 4.781728 5.735799 0.974269 3.238775 35 H 2.848852 2.275505 6.230785 3.357460 4.114804 36 H 2.453899 7.229356 10.618160 6.047893 6.865051 37 H 4.432346 8.683954 11.343120 6.555866 7.251134 38 H 6.777331 10.756420 12.649876 7.952197 8.740861 39 H 7.114989 9.724777 9.754047 5.780347 7.444112 40 H 4.914961 7.361372 7.989431 3.627621 5.630082 41 H 6.571669 4.511207 2.587082 2.247756 3.718897 42 H 8.877726 4.500890 2.596524 5.987652 6.030935 43 H 7.363170 2.555096 4.506530 5.765299 5.380633 44 H 4.130841 2.333240 6.146430 3.360554 2.075371 45 H 3.541962 3.867929 6.737302 2.709397 2.045881 46 H 4.208335 4.652227 5.517055 2.615972 5.170076 47 H 3.467260 4.384610 6.609531 3.938439 5.954731 48 H 4.613214 3.474699 4.914459 3.348178 5.237593 6 7 8 9 10 6 N 0.000000 7 N 2.261260 0.000000 8 N 4.473234 6.431991 0.000000 9 N 9.129060 11.227546 7.624296 0.000000 10 C 1.320054 1.359439 5.759643 9.917611 0.000000 11 C 2.203399 1.321514 5.649942 11.283855 2.088244 12 C 2.438241 3.602032 3.345526 9.962267 3.475031 13 C 3.300552 4.376012 2.955637 9.967370 4.273115 14 C 4.630512 5.868212 2.474327 10.036617 5.726804 15 C 5.748321 6.878708 3.182311 10.375259 6.761178 16 C 4.757060 6.436824 1.302952 8.885044 6.015935 17 C 6.083838 8.071693 2.305142 7.760271 7.401920 18 C 5.280957 7.384796 1.379648 6.862053 6.588023 19 C 8.206829 10.361207 6.482052 1.159858 9.080473 20 C 5.645635 7.873091 2.463316 5.387461 6.876491 21 C 6.530676 8.781703 3.726331 4.831209 7.723612 22 C 7.238058 9.493501 4.871032 3.508704 8.325279 23 C 7.162052 9.377540 5.079532 2.595297 8.154904 24 C 6.362462 8.529613 4.247541 3.509267 7.353045 25 C 5.553207 7.738423 2.868479 4.832023 6.673447 26 C 3.993140 4.275915 4.420627 11.308285 4.589784 27 C 4.333165 4.331918 5.187482 11.482007 4.665147 28 C 5.394940 4.861527 6.538543 12.796502 5.476036 29 C 6.088786 5.318964 7.208884 13.881534 6.153504 30 C 5.852659 5.269548 6.681963 13.747369 6.096320 31 C 4.873317 4.766634 5.351284 12.526022 5.363166 32 H 2.099296 2.151366 6.393634 9.637859 1.080837 33 H 3.231558 2.148743 6.124011 12.220152 3.147831 34 H 3.266514 5.015758 1.926261 8.129260 4.389288 35 H 5.106428 6.101078 3.316520 10.930737 6.141690 36 H 6.955588 8.969526 3.347919 7.718638 8.262809 37 H 6.896116 9.101366 4.065803 5.634875 8.114241 38 H 8.056540 10.295768 5.827855 3.491320 9.113791 39 H 6.623515 8.677797 4.887657 3.492279 7.492030 40 H 5.165351 7.235841 2.525472 5.645540 6.256117 41 H 4.125955 4.411582 4.937715 10.681010 4.472376 42 H 7.024820 6.025722 8.283592 14.884024 6.961179 43 H 6.651720 5.946857 7.440758 14.657107 6.869773 44 H 3.262664 3.968829 4.036947 10.875146 4.124941 45 H 2.522419 4.196070 2.737436 9.113488 3.756046 46 H 5.645105 6.910032 3.002218 9.651592 6.643047 47 H 6.656255 7.875447 3.486570 10.576391 7.732269 48 H 6.074674 6.861045 4.184832 11.331538 6.938810 11 12 13 14 15 11 C 0.000000 12 C 2.522696 0.000000 13 C 3.346025 1.553554 0.000000 14 C 4.760567 2.549278 1.563837 0.000000 15 C 5.839148 3.921330 2.560267 1.535517 0.000000 16 C 5.443022 2.968042 2.521215 1.506480 2.487521 17 C 7.220747 4.774887 4.810225 3.917145 4.683990 18 C 6.668224 4.355240 4.256225 3.668890 4.359697 19 C 10.329873 8.891790 8.888892 8.909373 9.277190 20 C 7.372253 5.318697 5.261188 4.931396 5.495144 21 C 8.340822 6.338578 6.491867 6.137537 6.787137 22 C 9.211630 7.410147 7.553908 7.334008 7.902584 23 C 9.215096 7.603534 7.587625 7.528097 7.942609 24 C 8.348050 6.779823 6.569660 6.589192 6.879318 25 C 7.383910 5.594647 5.322119 5.229820 5.568219 26 C 3.218317 2.512413 1.526217 2.538099 3.003515 27 C 3.605727 3.567755 2.533153 3.629266 3.682335 28 C 4.237368 4.702526 3.806445 4.778970 4.684994 29 C 4.539637 5.064375 4.351024 5.133811 5.126160 30 C 4.232511 4.383414 3.849073 4.427627 4.658844 31 C 3.575566 3.107893 2.562996 3.125094 3.625049 32 H 3.131892 4.461679 5.200894 6.636359 7.615694 33 H 1.080477 2.854920 3.538888 4.813010 5.838191 34 H 4.374650 2.655277 1.924543 2.488087 3.075883 35 H 4.872821 2.750071 2.166480 1.092112 2.154498 36 H 8.144704 5.732886 5.869245 4.953817 5.683904 37 H 8.578961 6.487890 6.781101 6.303474 7.067086 38 H 10.039276 8.262444 8.510281 8.263391 8.882986 39 H 8.601649 7.243076 6.914378 7.064444 7.216400 40 H 6.851517 5.129202 4.619230 4.608382 4.789558 41 H 3.912739 3.807847 2.725412 3.871175 3.833177 42 H 5.363125 6.108953 5.433878 6.185465 6.094024 43 H 4.887340 5.066491 4.698358 5.102202 5.371872 44 H 2.733731 1.090368 2.190345 2.807936 4.226855 45 H 3.309046 1.090314 2.180517 2.761887 4.198651 46 H 6.023365 4.220512 2.781779 2.169511 1.092032 47 H 6.795332 4.715393 3.510904 2.171531 1.092349 48 H 5.800460 4.242383 2.824857 2.173982 1.092277 16 17 18 19 20 16 C 0.000000 17 C 2.431310 0.000000 18 C 2.226559 1.365993 0.000000 19 C 7.734900 6.613666 5.702199 0.000000 20 C 3.596574 2.537512 1.474678 4.227603 0.000000 21 C 4.716937 3.034774 2.503547 3.719587 1.400249 22 C 5.972918 4.411629 3.775462 2.453551 2.420879 23 C 6.316444 5.202719 4.266767 1.435439 2.792163 24 C 5.538483 4.939350 3.764800 2.453797 2.421010 25 C 4.155869 3.756635 2.486852 3.720114 1.399861 26 C 3.866642 6.243141 5.748608 10.259004 6.749670 27 C 4.882220 7.240946 6.555060 10.498578 7.364217 28 C 6.137895 8.534809 7.909096 11.834439 8.745738 29 C 6.585743 8.991420 8.551405 12.879943 9.539376 30 C 5.874188 8.214122 7.955377 12.694244 9.079993 31 C 4.527785 6.848298 6.598252 11.451489 7.747391 32 H 6.812061 8.021262 7.118946 8.895982 7.198837 33 H 5.697770 7.609096 7.193430 11.234968 8.049749 34 H 2.453049 4.195354 3.175590 7.072127 3.772421 35 H 2.120050 4.267305 4.329118 9.790068 5.699092 36 H 3.489712 1.079779 2.208777 6.611397 2.940065 37 H 4.822893 2.753562 2.729224 4.584745 2.161136 38 H 6.859523 5.077130 4.648616 2.675368 3.403675 39 H 6.179926 5.875689 4.633382 2.675761 3.403980 40 H 3.778653 4.023022 2.686507 4.593609 2.150935 41 H 4.904140 7.143551 6.283614 9.740678 6.905711 42 H 7.650933 10.059229 9.629247 13.898602 10.611278 43 H 6.517782 8.773185 8.654895 13.585984 9.854584 44 H 3.356364 5.095732 4.951299 9.788044 6.059546 45 H 2.579439 3.930848 3.509025 8.030041 4.423381 46 H 2.771820 4.805829 4.202443 8.590596 5.102919 47 H 2.697428 4.501054 4.416719 9.468507 5.611701 48 H 3.440356 5.716481 5.412517 10.249755 6.538525 21 22 23 24 25 21 C 0.000000 22 C 1.385601 0.000000 23 C 2.407634 1.399689 0.000000 24 C 2.789238 2.426708 1.399143 0.000000 25 C 2.414395 2.789160 2.407570 1.386121 0.000000 26 C 8.005965 9.042553 8.998232 7.904937 6.702743 27 C 8.679053 9.581342 9.337896 8.132102 7.056910 28 C 10.062251 10.964646 10.698419 9.472481 8.421701 29 C 10.818429 11.820510 11.681155 10.510680 9.378402 30 C 10.293859 11.396483 11.419717 10.343344 9.121443 31 C 8.937363 10.064421 10.147832 9.122091 7.867786 32 H 7.957103 8.390728 8.114948 7.366055 6.877771 33 H 9.046907 10.005262 10.067597 9.182840 8.135393 34 H 5.091815 5.978468 5.818422 4.709336 3.526946 35 H 6.793386 8.061477 8.385730 7.534697 6.162448 36 H 2.942629 4.261976 5.272399 5.281504 4.281307 37 H 1.084398 2.133402 3.385691 3.873400 3.401978 38 H 2.146850 1.083862 2.157579 3.408483 3.872997 39 H 3.873212 3.408593 2.157020 1.083982 2.147638 40 H 3.395687 3.872712 3.390751 2.142443 1.083568 41 H 8.239234 9.026595 8.651213 7.392676 6.419323 42 H 11.896431 12.887367 12.720008 11.529888 10.419536 43 H 11.021451 12.176246 12.282836 11.252801 9.998160 44 H 6.996881 8.149227 8.469575 7.717650 6.493482 45 H 5.341715 6.429176 6.724727 6.024344 4.851585 46 H 6.461653 7.448810 7.319197 6.159536 4.928051 47 H 6.817020 7.974600 8.117501 7.145028 5.828657 48 H 7.844143 8.946290 8.938140 7.824754 6.542668 26 27 28 29 30 26 C 0.000000 27 C 1.393748 0.000000 28 C 2.405792 1.385308 0.000000 29 C 2.825209 2.428901 1.384948 0.000000 30 C 2.443018 2.785967 2.380734 1.390395 0.000000 31 C 1.394882 2.378962 2.720501 2.394065 1.384310 32 H 5.559916 5.492930 6.270457 7.037891 7.091328 33 H 3.049755 3.543395 3.918192 3.899770 3.446013 34 H 3.196774 3.609143 4.993485 5.876984 5.634940 35 H 2.758447 4.040152 4.998690 5.055742 4.099509 36 H 7.296790 8.316138 9.604967 10.031212 9.209434 37 H 8.304631 9.118429 10.487248 11.129047 10.480149 38 H 10.013880 10.597482 11.981666 12.807400 12.337653 39 H 8.132003 8.174734 9.462063 10.593065 10.567352 40 H 5.898317 6.137692 7.480751 8.486349 8.320409 41 H 2.146034 1.081634 2.145994 3.402900 3.867495 42 H 3.908188 3.404874 2.147691 1.083161 2.162226 43 H 3.410124 3.868861 3.377270 2.162207 1.083386 44 H 2.752629 3.992853 4.928403 4.987661 4.058993 45 H 3.461356 4.469142 5.690061 6.121637 5.430969 46 H 3.332388 3.678423 4.770664 5.476108 5.248271 47 H 4.010176 4.743009 5.666738 5.989939 5.425496 48 H 2.668751 3.205894 3.956680 4.270915 3.875577 31 32 33 34 35 31 C 0.000000 32 H 6.400030 0.000000 33 H 2.983935 4.162712 0.000000 34 H 4.434780 5.025106 4.939664 0.000000 35 H 2.823863 7.125633 4.718042 3.490940 0.000000 36 H 7.845957 8.835335 8.537928 5.235582 5.212378 37 H 9.101491 8.414876 9.218567 5.622293 6.806279 38 H 10.990953 9.137215 10.837006 6.999191 8.928250 39 H 9.422567 7.413920 9.463008 4.995960 8.072193 40 H 7.124764 6.524811 7.563168 2.752398 5.623858 41 H 3.367019 5.154807 4.126337 3.169552 4.522642 42 H 3.386795 7.796343 4.661769 6.930398 6.063029 43 H 2.135602 7.883898 3.961904 6.556511 4.572208 44 H 2.821638 5.161001 2.696263 3.633670 2.562683 45 H 4.113841 4.605331 3.796733 2.539842 3.070283 46 H 4.258927 7.389755 6.180095 2.647914 3.061401 47 H 4.432660 8.586428 6.758226 3.889092 2.512492 48 H 3.076728 7.833372 5.640754 3.742926 2.474023 36 37 38 39 40 36 H 0.000000 37 H 2.336592 0.000000 38 H 4.726898 2.457386 0.000000 39 H 6.291867 4.957341 4.303471 0.000000 40 H 4.747491 4.298100 4.956557 2.472112 0.000000 41 H 8.219287 8.790116 10.065046 7.332819 5.455401 42 H 11.095138 12.212117 13.878764 11.571506 9.507781 43 H 9.719450 11.124044 13.085650 11.529202 9.238648 44 H 5.985826 7.000257 8.945428 8.242341 6.075928 45 H 4.836368 5.447393 7.241190 6.598900 4.561280 46 H 5.816688 6.899136 8.475749 6.380793 4.040711 47 H 5.393021 7.007425 8.908419 7.556047 5.157855 48 H 6.714297 8.125846 9.936789 8.085794 5.700245 41 42 43 44 45 41 H 0.000000 42 H 4.287890 0.000000 43 H 4.950474 2.518492 0.000000 44 H 4.475664 5.984609 4.538793 0.000000 45 H 4.538505 7.176803 6.087522 1.771955 0.000000 46 H 3.518046 6.435983 6.082699 4.762083 4.411309 47 H 4.911891 6.909392 6.005916 4.906909 4.853003 48 H 3.563916 5.172149 4.573761 4.424127 4.756247 46 47 48 46 H 0.000000 47 H 1.775961 0.000000 48 H 1.774635 1.771162 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2319121 0.0729732 0.0655469 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.4766254255 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4341692014 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-13308.chk" B after Tr= -0.000013 -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= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 6.22D-15 for 3664. Iteration 1 A*A^-1 deviation from orthogonality is 3.22D-15 for 1364 734. Iteration 1 A^-1*A deviation from unit magnitude is 6.44D-15 for 3664. Iteration 1 A^-1*A deviation from orthogonality is 2.12D-15 for 3287 3002. Error on total polarization charges = 0.01037 SCF Done: E(RwB97XD) = -1794.99735037 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 -0.000000488 0.000001451 0.000001238 2 9 0.000000646 0.000001700 0.000001403 3 9 -0.000001277 -0.000000685 -0.000000930 4 8 -0.000000231 -0.000000967 -0.000000194 5 7 0.000000977 -0.000000601 -0.000000187 6 7 0.000001719 -0.000000966 -0.000000375 7 7 0.000002014 -0.000000857 -0.000000544 8 7 -0.000000435 0.000000177 -0.000000394 9 7 0.000000236 -0.000003277 -0.000001633 10 6 0.000001750 -0.000002077 -0.000000971 11 6 0.000002274 -0.000000848 0.000000486 12 6 0.000001644 0.000000237 0.000000113 13 6 -0.000000566 0.000000467 0.000000755 14 6 -0.000000551 0.000001553 0.000000230 15 6 -0.000002243 0.000001075 0.000000480 16 6 0.000000542 0.000001326 0.000000913 17 6 0.000000231 0.000001615 0.000000839 18 6 0.000000308 0.000000305 0.000000648 19 6 -0.000000978 -0.000001985 -0.000002417 20 6 -0.000000543 -0.000000280 -0.000000490 21 6 0.000000425 -0.000000317 -0.000000463 22 6 0.000000710 -0.000001245 -0.000000517 23 6 0.000000725 -0.000002176 -0.000000512 24 6 -0.000000874 -0.000001826 -0.000001092 25 6 -0.000000504 -0.000000885 -0.000000722 26 6 -0.000000442 0.000001031 0.000000315 27 6 -0.000000693 -0.000000123 -0.000000125 28 6 -0.000001096 -0.000000080 -0.000000197 29 6 -0.000001127 0.000001019 0.000000272 30 6 -0.000000315 0.000001218 0.000000658 31 6 -0.000000240 0.000001505 0.000000926 32 1 0.000002307 -0.000002329 -0.000000831 33 1 0.000001868 -0.000000024 0.000000407 34 1 -0.000000195 -0.000000245 -0.000000578 35 1 -0.000000181 0.000001825 0.000001093 36 1 0.000000371 0.000001534 0.000001093 37 1 0.000000949 0.000000240 0.000000312 38 1 0.000001015 -0.000001078 -0.000000669 39 1 -0.000001165 -0.000002156 -0.000001474 40 1 -0.000001061 -0.000000881 -0.000000856 41 1 -0.000001054 -0.000000562 -0.000000480 42 1 -0.000000906 0.000000770 0.000000284 43 1 -0.000000099 0.000001858 0.000001306 44 1 0.000001115 0.000001071 0.000000810 45 1 0.000001097 0.000000186 0.000000555 46 1 -0.000001817 0.000000820 0.000000099 47 1 -0.000001995 0.000001868 0.000000687 48 1 -0.000001848 0.000001622 0.000000726 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003277 RMS 0.000001114 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000000823 RMS 0.000000186 Search for a local minimum. Step number 176 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 DE= -1.14D-11 DEPred=-4.02D-11 R= 2.83D-01 Trust test= 2.83D-01 RLast= 9.18D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 0 0 -1 -1 0 0 0 -1 0 0 0 -1 0 0 -1 0 ITU= 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 0 0 -1 -1 0 -1 0 ITU= -1 0 0 -1 0 -1 0 -1 -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 ITU= -1 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 0 0 -1 0 ITU= -1 0 -1 0 -1 -1 -1 0 -1 -1 -1 -1 0 -1 -1 0 -1 -1 0 0 Eigenvalues --- 0.00220 0.00420 0.00481 0.00567 0.00740 Eigenvalues --- 0.00924 0.01084 0.01264 0.01624 0.01680 Eigenvalues --- 0.01694 0.01946 0.01984 0.02028 0.02057 Eigenvalues --- 0.02079 0.02097 0.02148 0.02181 0.02197 Eigenvalues --- 0.02235 0.02259 0.02273 0.02366 0.02417 Eigenvalues --- 0.02471 0.02664 0.02791 0.02896 0.03076 Eigenvalues --- 0.03178 0.03808 0.04121 0.04597 0.04783 Eigenvalues --- 0.05048 0.05243 0.05391 0.05517 0.05690 Eigenvalues --- 0.05785 0.06110 0.06778 0.07308 0.07542 Eigenvalues --- 0.08449 0.08515 0.08869 0.09369 0.11157 Eigenvalues --- 0.12405 0.13132 0.14040 0.14367 0.14486 Eigenvalues --- 0.14659 0.14836 0.15140 0.15479 0.15607 Eigenvalues --- 0.15808 0.15930 0.15995 0.16073 0.16854 Eigenvalues --- 0.17547 0.18639 0.19010 0.20068 0.20659 Eigenvalues --- 0.21506 0.21743 0.21928 0.22027 0.22183 Eigenvalues --- 0.22473 0.23457 0.23635 0.24156 0.24624 Eigenvalues --- 0.24798 0.25496 0.26552 0.27418 0.28820 Eigenvalues --- 0.29602 0.29933 0.30166 0.30800 0.31492 Eigenvalues --- 0.31989 0.33127 0.33711 0.34263 0.34414 Eigenvalues --- 0.34434 0.34571 0.34878 0.35354 0.35455 Eigenvalues --- 0.35495 0.35543 0.35680 0.35705 0.35824 Eigenvalues --- 0.36175 0.36377 0.36438 0.37284 0.37895 Eigenvalues --- 0.38409 0.38833 0.40007 0.40509 0.41385 Eigenvalues --- 0.42996 0.43388 0.43624 0.44574 0.45029 Eigenvalues --- 0.45725 0.46524 0.47585 0.48156 0.48488 Eigenvalues --- 0.48764 0.49222 0.50043 0.50939 0.51723 Eigenvalues --- 0.52678 0.53785 0.54522 0.55480 0.59703 Eigenvalues --- 0.60439 0.65338 1.27428 En-DIIS/RFO-DIIS IScMMF= 0 using points: 176 175 174 173 172 RFO step: Lambda=-2.10944447D-11. DidBck=T Rises=F RFO-DIIS coefs: 0.26177 0.15884 0.50344 0.00028 0.07567 Iteration 1 RMS(Cart)= 0.00001044 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27539 0.00000 0.00000 0.00000 0.00000 3.27539 R2 3.24657 0.00000 0.00000 0.00000 0.00000 3.24657 R3 2.55986 0.00000 0.00000 0.00000 0.00000 2.55986 R4 2.54146 0.00000 0.00000 0.00000 0.00000 2.54146 R5 2.65406 0.00000 0.00000 0.00000 0.00000 2.65406 R6 1.84110 0.00000 0.00000 0.00000 0.00000 1.84110 R7 2.55558 0.00000 0.00000 0.00000 0.00000 2.55558 R8 2.54013 0.00000 0.00000 0.00000 0.00000 2.54013 R9 2.73568 0.00000 0.00000 0.00000 0.00000 2.73568 R10 2.49454 0.00000 0.00000 0.00000 0.00000 2.49454 R11 2.56897 0.00000 0.00000 0.00000 0.00000 2.56897 R12 2.49730 0.00000 0.00000 0.00000 0.00000 2.49730 R13 2.46222 0.00000 0.00000 0.00000 0.00000 2.46222 R14 2.60716 0.00000 0.00000 0.00000 0.00000 2.60716 R15 2.19181 0.00000 0.00000 0.00000 0.00000 2.19181 R16 2.04249 0.00000 0.00000 0.00000 0.00000 2.04249 R17 2.04181 0.00000 0.00000 0.00000 0.00000 2.04181 R18 2.93579 0.00000 0.00000 0.00000 0.00000 2.93579 R19 2.06050 0.00000 0.00000 0.00000 0.00000 2.06050 R20 2.06040 0.00000 0.00000 0.00000 0.00000 2.06040 R21 2.95522 0.00000 0.00000 0.00000 0.00000 2.95522 R22 2.88413 0.00000 0.00000 0.00000 0.00000 2.88413 R23 2.90171 0.00000 0.00000 0.00000 0.00000 2.90171 R24 2.84683 0.00000 0.00000 0.00000 0.00000 2.84683 R25 2.06379 0.00000 0.00000 0.00000 0.00000 2.06379 R26 2.06364 0.00000 0.00000 0.00000 0.00000 2.06364 R27 2.06424 0.00000 0.00000 0.00000 0.00000 2.06424 R28 2.06410 0.00000 0.00000 0.00000 0.00000 2.06410 R29 2.58135 0.00000 0.00000 0.00000 0.00000 2.58135 R30 2.04049 0.00000 0.00000 0.00000 0.00000 2.04049 R31 2.78674 0.00000 0.00000 0.00000 0.00000 2.78674 R32 2.71259 0.00000 0.00000 0.00000 0.00000 2.71258 R33 2.64609 0.00000 0.00000 0.00000 0.00000 2.64609 R34 2.64535 0.00000 0.00000 0.00000 0.00000 2.64535 R35 2.61841 0.00000 0.00000 0.00000 0.00000 2.61841 R36 2.04922 0.00000 0.00000 0.00000 0.00000 2.04922 R37 2.64503 0.00000 0.00000 0.00000 0.00000 2.64503 R38 2.04820 0.00000 0.00000 0.00000 0.00000 2.04820 R39 2.64400 0.00000 0.00000 0.00000 0.00000 2.64400 R40 2.61939 0.00000 0.00000 0.00000 0.00000 2.61939 R41 2.04843 0.00000 0.00000 0.00000 0.00000 2.04843 R42 2.04765 0.00000 0.00000 0.00000 0.00000 2.04765 R43 2.63380 0.00000 0.00000 0.00000 0.00000 2.63380 R44 2.63595 0.00000 0.00000 0.00000 0.00000 2.63595 R45 2.61785 0.00000 0.00000 0.00000 0.00000 2.61785 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61717 0.00000 0.00000 0.00000 0.00000 2.61717 R48 2.62747 0.00000 0.00000 0.00000 0.00000 2.62746 R49 2.04688 0.00000 0.00000 0.00000 0.00000 2.04688 R50 2.61597 0.00000 0.00000 0.00000 0.00000 2.61597 R51 2.04730 0.00000 0.00000 0.00000 0.00000 2.04730 A1 1.56333 0.00000 0.00000 0.00000 0.00000 1.56332 A2 1.86063 0.00000 0.00000 0.00000 0.00000 1.86064 A3 1.91280 0.00000 0.00000 0.00000 0.00000 1.91280 A4 2.11298 0.00000 0.00000 0.00000 0.00000 2.11298 A5 2.25553 0.00000 0.00000 0.00000 0.00000 2.25553 A6 1.78838 0.00000 0.00000 0.00000 0.00000 1.78838 A7 1.78572 0.00000 0.00000 0.00000 0.00000 1.78572 A8 1.95767 0.00000 0.00000 0.00000 0.00000 1.95767 A9 2.00893 0.00000 0.00000 0.00000 0.00000 2.00893 A10 2.12277 0.00000 0.00000 0.00000 0.00000 2.12277 A11 2.15146 0.00000 0.00000 0.00000 0.00000 2.15146 A12 1.92894 0.00000 0.00000 0.00000 0.00000 1.92894 A13 2.14437 0.00000 0.00000 0.00000 0.00000 2.14437 A14 2.20985 0.00000 0.00000 0.00000 0.00000 2.20985 A15 1.95449 0.00000 0.00000 0.00000 0.00000 1.95449 A16 1.90065 0.00000 0.00000 0.00000 0.00000 1.90065 A17 1.86028 0.00000 0.00000 0.00000 0.00000 1.86028 A18 1.93134 0.00000 0.00000 0.00000 0.00000 1.93134 A19 1.91787 0.00000 0.00000 0.00000 0.00000 1.91787 A20 1.89709 0.00000 0.00000 0.00000 0.00000 1.89709 A21 1.91354 0.00000 0.00000 0.00000 0.00000 1.91354 A22 1.92945 0.00000 0.00000 0.00000 0.00000 1.92945 A23 1.86964 0.00000 0.00000 0.00000 0.00000 1.86964 A24 1.91501 0.00000 0.00000 0.00000 0.00000 1.91501 A25 1.90809 0.00000 0.00000 0.00000 0.00000 1.90809 A26 1.92754 0.00000 0.00000 0.00000 0.00000 1.92754 A27 1.94412 0.00000 0.00000 0.00000 0.00000 1.94412 A28 1.92663 0.00000 0.00000 0.00000 0.00000 1.92663 A29 1.88490 0.00000 0.00000 0.00000 0.00000 1.88490 A30 1.91484 0.00000 0.00000 0.00000 0.00000 1.91484 A31 1.90222 0.00000 0.00000 0.00000 0.00000 1.90222 A32 1.88995 0.00000 0.00000 0.00000 0.00000 1.88995 A33 1.92285 0.00000 0.00000 0.00000 0.00000 1.92285 A34 1.92531 0.00000 0.00000 0.00000 0.00000 1.92531 A35 1.92877 0.00000 0.00000 0.00000 0.00000 1.92877 A36 1.89867 0.00000 0.00000 0.00000 0.00000 1.89867 A37 1.89667 0.00000 0.00000 0.00000 0.00000 1.89667 A38 1.89083 0.00000 0.00000 0.00000 0.00000 1.89083 A39 1.98477 0.00000 0.00000 0.00000 0.00000 1.98477 A40 2.14639 0.00000 0.00000 0.00000 0.00000 2.14639 A41 2.15193 0.00000 0.00000 0.00000 0.00000 2.15193 A42 1.92595 0.00000 0.00000 0.00000 0.00000 1.92595 A43 2.10973 0.00000 0.00000 0.00000 0.00000 2.10973 A44 2.24729 0.00000 0.00000 0.00000 0.00000 2.24729 A45 1.99295 0.00000 0.00000 0.00000 0.00000 1.99295 A46 2.08175 0.00000 0.00000 0.00000 0.00000 2.08175 A47 2.20844 0.00000 0.00000 0.00000 0.00000 2.20844 A48 2.11336 0.00000 0.00000 0.00000 0.00000 2.11336 A49 2.09043 0.00000 0.00000 0.00000 0.00000 2.09043 A50 2.07939 0.00000 0.00000 0.00000 0.00000 2.07939 A51 2.10631 0.00000 0.00000 0.00000 0.00000 2.10631 A52 2.10029 0.00000 0.00000 0.00000 0.00000 2.10029 A53 2.07645 0.00000 0.00000 0.00000 0.00000 2.07645 A54 2.08794 0.00000 0.00000 0.00000 0.00000 2.08794 A55 2.09921 0.00000 0.00000 0.00000 0.00000 2.09921 A56 2.09599 0.00000 0.00000 0.00000 0.00000 2.09599 A57 2.09185 0.00000 0.00000 0.00000 0.00000 2.09185 A58 2.09286 0.00000 0.00000 0.00000 0.00000 2.09286 A59 2.09847 0.00000 0.00000 0.00000 0.00000 2.09847 A60 2.08788 0.00000 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0.00000 0.00000 0.00000 0.00000 -3.13280 D108 -0.00194 0.00000 0.00000 0.00000 0.00000 -0.00193 D109 3.13917 0.00000 0.00000 0.00000 0.00000 3.13917 D110 -0.00043 0.00000 0.00000 0.00000 0.00000 -0.00043 D111 0.00235 0.00000 0.00000 0.00000 0.00000 0.00235 D112 -3.13725 0.00000 0.00000 0.00000 0.00000 -3.13725 D113 -3.14042 0.00000 0.00000 0.00000 0.00000 -3.14042 D114 0.00062 0.00000 0.00000 0.00000 0.00000 0.00062 D115 -0.00083 0.00000 0.00000 0.00000 0.00000 -0.00083 D116 3.14022 0.00000 0.00000 0.00000 0.00000 3.14022 D117 0.00069 0.00000 0.00000 0.00000 0.00000 0.00069 D118 3.14116 0.00000 0.00000 0.00000 0.00000 3.14116 D119 -3.14035 0.00000 0.00000 0.00000 0.00000 -3.14035 D120 0.00012 0.00000 0.00000 0.00000 0.00000 0.00012 D121 3.13176 0.00000 0.00000 0.00000 0.00000 3.13176 D122 0.00072 0.00000 0.00000 0.00000 0.00000 0.00071 D123 -0.00873 0.00000 0.00000 0.00000 0.00000 -0.00873 D124 -3.13978 0.00000 0.00000 0.00000 0.00000 -3.13978 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000052 0.000006 NO RMS Displacement 0.000010 0.000004 NO Predicted change in Energy=-3.117130D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992903 7.927695 6.677250 2 9 0 -2.007026 10.812337 2.835648 3 9 0 2.412034 9.469446 -0.000109 4 8 0 1.072981 8.393438 4.471213 5 7 0 1.117252 11.169700 5.084435 6 7 0 2.151758 10.906557 5.914748 7 7 0 2.699665 12.550841 4.462362 8 7 0 -0.511387 7.358187 6.486228 9 7 0 3.789805 4.281883 11.978583 10 6 0 3.071511 11.759323 5.503182 11 6 0 1.464079 12.145305 4.227276 12 6 0 -0.104890 10.396148 5.145309 13 6 0 -0.064488 9.169027 4.193431 14 6 0 -1.365202 8.319450 4.372164 15 6 0 -1.373769 7.104247 3.433538 16 6 0 -1.499386 7.859313 5.800362 17 6 0 -2.209263 7.235662 8.040541 18 6 0 -0.890947 7.007103 7.765330 19 6 0 2.997860 4.744240 11.268428 20 6 0 0.109686 6.428974 8.681394 21 6 0 -0.108394 6.398444 10.064219 22 6 0 0.832828 5.843599 10.916357 23 6 0 2.017519 5.316169 10.389617 24 6 0 2.251289 5.348929 9.010531 25 6 0 1.300605 5.902602 8.167336 26 6 0 0.062453 9.652386 2.751353 27 6 0 1.187979 9.325461 1.997134 28 6 0 1.313256 9.799681 0.701565 29 6 0 0.352937 10.600265 0.105801 30 6 0 -0.775605 10.932575 0.846855 31 6 0 -0.899272 10.457745 2.141288 32 1 0 4.042585 11.816651 5.974284 33 1 0 0.794617 12.524698 3.468782 34 1 0 0.904675 7.946533 5.320417 35 1 0 -2.219802 8.957043 4.135850 36 1 0 -2.757779 7.022044 8.945759 37 1 0 -1.011571 6.825560 10.485837 38 1 0 0.658240 5.825434 11.985911 39 1 0 3.170008 4.940441 8.605429 40 1 0 1.475425 5.924278 7.098183 41 1 0 1.961291 8.705443 2.430145 42 1 0 0.485440 10.953799 -0.909430 43 1 0 -1.558932 11.555846 0.432542 44 1 0 -0.946216 11.045177 4.900698 45 1 0 -0.210290 10.061448 6.177613 46 1 0 -0.494592 6.482333 3.614657 47 1 0 -2.270374 6.502888 3.599949 48 1 0 -1.365055 7.426658 2.389965 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.904183 0.000000 3 F 8.727969 5.419683 0.000000 4 O 4.649185 4.244124 4.789945 0.000000 5 N 5.471840 3.865988 5.515424 2.843524 0.000000 6 N 5.993543 5.175444 6.092501 3.092461 1.352357 7 N 7.660583 5.274613 5.430596 4.464322 2.190560 8 N 2.553184 5.243550 7.421345 2.764462 4.375514 9 N 9.348861 12.642917 13.126238 8.980347 10.105140 10 C 7.268901 5.814126 5.997055 4.048242 2.083779 11 C 6.607215 3.970139 5.092113 3.780075 1.344178 12 C 4.096428 3.020905 5.802500 2.419221 1.447660 13 C 4.035576 2.884007 4.879466 1.404470 2.488591 14 C 2.848912 2.997883 5.891245 2.441316 3.846275 15 C 3.717704 3.808991 5.631731 2.953874 5.045647 16 C 1.733262 4.215160 7.178941 2.944317 4.279955 17 C 1.718012 6.318577 9.539299 4.985346 5.939774 18 C 2.539611 6.326706 8.790612 4.078008 5.342966 19 C 8.191614 11.531802 12.233180 7.951348 9.114000 20 C 3.986078 7.607042 9.482287 4.744753 6.035544 21 C 4.704313 8.679833 10.820089 6.054533 7.004667 22 C 6.078627 9.902070 11.610766 6.935361 7.903137 23 C 6.760625 10.171886 11.196060 6.737153 7.951054 24 C 6.292518 9.279614 9.909396 5.591319 7.112078 25 C 4.975497 7.966983 8.981360 4.462892 6.105754 26 C 5.265209 2.373886 3.622781 2.358821 2.976258 27 C 6.429386 3.622425 2.346917 2.646310 3.596894 28 C 7.599746 4.074808 1.344884 4.030571 4.596185 29 C 7.843546 3.614757 2.351563 4.944226 5.069046 30 C 6.923815 2.342254 3.608204 4.795879 4.647172 31 C 5.599945 1.354619 4.065349 3.685063 3.638043 32 H 8.069463 6.888939 6.622797 4.774532 3.125373 33 H 6.765501 3.343986 4.897326 4.260242 2.133177 34 H 4.127040 4.781727 5.735799 0.974268 3.238779 35 H 2.848852 2.275503 6.230779 3.357460 4.114802 36 H 2.453899 7.229343 10.618159 6.047893 6.865038 37 H 4.432348 8.683933 11.343115 6.555860 7.251109 38 H 6.777332 10.756400 12.649873 7.952191 8.740838 39 H 7.114987 9.724774 9.754061 5.780351 7.444118 40 H 4.914958 7.361371 7.989443 3.627628 5.630091 41 H 6.571668 4.511206 2.587084 2.247755 3.718900 42 H 8.877718 4.500890 2.596523 5.987652 6.030938 43 H 7.363160 2.555096 4.506531 5.765298 5.380630 44 H 4.130830 2.333230 6.146436 3.360555 2.075371 45 H 3.541959 3.867923 6.737307 2.709399 2.045881 46 H 4.208337 4.652230 5.517051 2.615970 5.170077 47 H 3.467262 4.384616 6.609525 3.938440 5.954733 48 H 4.613213 3.474706 4.914452 3.348176 5.237593 6 7 8 9 10 6 N 0.000000 7 N 2.261260 0.000000 8 N 4.473238 6.431993 0.000000 9 N 9.129052 11.227539 7.624295 0.000000 10 C 1.320054 1.359440 5.759647 9.917604 0.000000 11 C 2.203398 1.321514 5.649940 11.283846 2.088243 12 C 2.438240 3.602033 3.345521 9.962255 3.475031 13 C 3.300559 4.376017 2.955635 9.967364 4.273122 14 C 4.630518 5.868215 2.474327 10.036616 5.726810 15 C 5.748331 6.878716 3.182312 10.375261 6.761189 16 C 4.757062 6.436825 1.302951 8.885042 6.015937 17 C 6.083828 8.071682 2.305143 7.760271 7.401910 18 C 5.280952 7.384790 1.379648 6.862053 6.588018 19 C 8.206822 10.361200 6.482050 1.159858 9.080467 20 C 5.645630 7.873085 2.463316 5.387461 6.876486 21 C 6.530657 8.781685 3.726330 4.831208 7.723593 22 C 7.238039 9.493483 4.871031 3.508703 8.325260 23 C 7.162046 9.377534 5.079532 2.595296 8.154899 24 C 6.362468 8.529619 4.247540 3.509267 7.353054 25 C 5.553214 7.738429 2.868479 4.832024 6.673456 26 C 3.993145 4.275919 4.420626 11.308282 4.589791 27 C 4.333179 4.331931 5.187482 11.482008 4.665164 28 C 5.394955 4.861544 6.538542 12.796505 5.476056 29 C 6.088797 5.318976 7.208881 13.881534 6.153519 30 C 5.852663 5.269552 6.681959 13.747365 6.096326 31 C 4.873317 4.766632 5.351281 12.526016 5.363167 32 H 2.099296 2.151366 6.393641 9.637855 1.080837 33 H 3.231557 2.148742 6.124006 12.220142 3.147829 34 H 3.266526 5.015765 1.926265 8.129257 4.389300 35 H 5.106430 6.101078 3.316519 10.930735 6.141691 36 H 6.955575 8.969511 3.347919 7.718638 8.262794 37 H 6.896089 9.101338 4.065802 5.634874 8.114211 38 H 8.056514 10.295741 5.827853 3.491319 9.113763 39 H 6.623529 8.677812 4.887656 3.492279 7.492049 40 H 5.165369 7.235858 2.525471 5.645540 6.256138 41 H 4.125971 4.411597 4.937716 10.681012 4.472397 42 H 7.024832 6.025736 8.283589 14.884025 6.961195 43 H 6.651721 5.946858 7.440753 14.657101 6.869775 44 H 3.262661 3.968830 4.036939 10.875132 4.124940 45 H 2.522415 4.196069 2.737430 9.113473 3.756042 46 H 5.645116 6.910041 3.002219 9.651596 6.643060 47 H 6.656264 7.875454 3.486571 10.576396 7.732280 48 H 6.074683 6.861052 4.184831 11.331540 6.938821 11 12 13 14 15 11 C 0.000000 12 C 2.522696 0.000000 13 C 3.346026 1.553554 0.000000 14 C 4.760566 2.549277 1.563837 0.000000 15 C 5.839149 3.921330 2.560268 1.535517 0.000000 16 C 5.443019 2.968038 2.521213 1.506480 2.487521 17 C 7.220736 4.774875 4.810220 3.917145 4.683994 18 C 6.668216 4.355230 4.256221 3.668890 4.359700 19 C 10.329863 8.891778 8.888886 8.909371 9.277192 20 C 7.372244 5.318685 5.261183 4.931396 5.495147 21 C 8.340803 6.338559 6.491858 6.137535 6.787141 22 C 9.211612 7.410130 7.553899 7.334006 7.902588 23 C 9.215087 7.603523 7.587621 7.528096 7.942613 24 C 8.348051 6.779818 6.569659 6.589192 6.879320 25 C 7.383911 5.594643 5.322118 5.229820 5.568221 26 C 3.218314 2.512411 1.526217 2.538099 3.003518 27 C 3.605730 3.567756 2.533153 3.629264 3.682336 28 C 4.237374 4.702528 3.806446 4.778966 4.684991 29 C 4.539641 5.064377 4.351023 5.133807 5.126157 30 C 4.232510 4.383414 3.849072 4.427623 4.658843 31 C 3.575560 3.107889 2.562995 3.125092 3.625052 32 H 3.131892 4.461679 5.200904 6.636367 7.615710 33 H 1.080477 2.854922 3.538884 4.813006 5.838187 34 H 4.374652 2.655278 1.924543 2.488090 3.075885 35 H 4.872818 2.750070 2.166479 1.092112 2.154499 36 H 8.144690 5.732872 5.869240 4.953817 5.683909 37 H 8.578934 6.487866 6.781090 6.303472 7.067091 38 H 10.039251 8.262423 8.510270 8.263388 8.882990 39 H 8.601656 7.243075 6.914379 7.064445 7.216401 40 H 6.851526 5.129204 4.619233 4.608383 4.789558 41 H 3.912742 3.807848 2.725412 3.871174 3.833178 42 H 5.363131 6.108955 5.433877 6.185459 6.094020 43 H 4.887337 5.066489 4.698357 5.102197 5.371871 44 H 2.733734 1.090368 2.190344 2.807932 4.226853 45 H 3.309046 1.090314 2.180517 2.761888 4.198652 46 H 6.023366 4.220510 2.781779 2.169511 1.092032 47 H 6.795333 4.715394 3.510905 2.171532 1.092349 48 H 5.800460 4.242383 2.824857 2.173981 1.092277 16 17 18 19 20 16 C 0.000000 17 C 2.431310 0.000000 18 C 2.226558 1.365993 0.000000 19 C 7.734898 6.613665 5.702198 0.000000 20 C 3.596572 2.537511 1.474677 4.227602 0.000000 21 C 4.716936 3.034775 2.503547 3.719586 1.400249 22 C 5.972917 4.411629 3.775462 2.453550 2.420879 23 C 6.316444 5.202719 4.266768 1.435438 2.792165 24 C 5.538481 4.939348 3.764799 2.453796 2.421010 25 C 4.155868 3.756634 2.486851 3.720114 1.399861 26 C 3.866641 6.243137 5.748605 10.259000 6.749667 27 C 4.882219 7.240944 6.555059 10.498578 7.364217 28 C 6.137892 8.534805 7.909095 11.834440 8.745737 29 C 6.585738 8.991414 8.551400 12.879941 9.539373 30 C 5.874183 8.214113 7.955371 12.694239 9.079987 31 C 4.527781 6.848290 6.598246 11.451482 7.747385 32 H 6.812065 8.021252 7.118943 8.895977 7.198834 33 H 5.697766 7.609085 7.193421 11.234958 8.049739 34 H 2.453052 4.195357 3.175593 7.072124 3.772421 35 H 2.120050 4.267303 4.329117 9.790065 5.699090 36 H 3.489713 1.079779 2.208777 6.611397 2.940064 37 H 4.822891 2.753565 2.729224 4.584745 2.161136 38 H 6.859521 5.077131 4.648615 2.675367 3.403675 39 H 6.179924 5.875687 4.633381 2.675760 3.403980 40 H 3.778651 4.023020 2.686505 4.593609 2.150934 41 H 4.904140 7.143551 6.283615 9.740680 6.905713 42 H 7.650928 10.059222 9.629243 13.898601 10.611275 43 H 6.517776 8.773173 8.654886 13.585977 9.854576 44 H 3.356355 5.095714 4.951284 9.788030 6.059531 45 H 2.579436 3.930834 3.509012 8.030026 4.423366 46 H 2.771821 4.805835 4.202447 8.590599 5.102923 47 H 2.697430 4.501061 4.416724 9.468511 5.611705 48 H 3.440355 5.716483 5.412519 10.249756 6.538526 21 22 23 24 25 21 C 0.000000 22 C 1.385601 0.000000 23 C 2.407635 1.399689 0.000000 24 C 2.789237 2.426706 1.399143 0.000000 25 C 2.414395 2.789160 2.407571 1.386121 0.000000 26 C 8.005957 9.042546 8.998229 7.904938 6.702744 27 C 8.679048 9.581338 9.337897 8.132107 7.056915 28 C 10.062247 10.964642 10.698421 9.472487 8.421706 29 C 10.818421 11.820503 11.681154 10.510684 9.378404 30 C 10.293849 11.396473 11.419713 10.343345 9.121443 31 C 8.937351 10.064410 10.147827 9.122090 7.867785 32 H 7.957083 8.390708 8.114945 7.366069 6.877785 33 H 9.046890 10.005245 10.067588 9.182838 8.135391 34 H 5.091812 5.978465 5.818421 4.709337 3.526948 35 H 6.793382 8.061474 8.385729 7.534697 6.162447 36 H 2.942630 4.261977 5.272400 5.281503 4.281305 37 H 1.084398 2.133402 3.385691 3.873399 3.401978 38 H 2.146850 1.083862 2.157578 3.408482 3.872996 39 H 3.873211 3.408591 2.157019 1.083981 2.147638 40 H 3.395686 3.872711 3.390752 2.142444 1.083569 41 H 8.239231 9.026593 8.651215 7.392683 6.419329 42 H 11.896424 12.887361 12.720008 11.529892 10.419539 43 H 11.021437 12.176234 12.282830 11.252800 9.998159 44 H 6.996858 8.149206 8.469562 7.717642 6.493474 45 H 5.341694 6.429156 6.724714 6.024336 4.851578 46 H 6.461659 7.448815 7.319202 6.159539 4.928053 47 H 6.817027 7.974607 8.117507 7.145030 5.828659 48 H 7.844145 8.946292 8.938143 7.824755 6.542669 26 27 28 29 30 26 C 0.000000 27 C 1.393748 0.000000 28 C 2.405792 1.385308 0.000000 29 C 2.825208 2.428901 1.384949 0.000000 30 C 2.443018 2.785968 2.380735 1.390395 0.000000 31 C 1.394882 2.378962 2.720502 2.394065 1.384310 32 H 5.559926 5.492953 6.270485 7.037911 7.091338 33 H 3.049745 3.543388 3.918188 3.899765 3.446005 34 H 3.196774 3.609143 4.993485 5.876983 5.634939 35 H 2.758445 4.040149 4.998685 5.055735 4.099502 36 H 7.296785 8.316136 9.604964 10.031205 9.209425 37 H 8.304620 9.118421 10.487239 11.129035 10.480134 38 H 10.013870 10.597475 11.981659 12.807390 12.337640 39 H 8.132007 8.174742 9.462073 10.593073 10.567356 40 H 5.898323 6.137701 7.480760 8.486356 8.320413 41 H 2.146034 1.081634 2.145995 3.402901 3.867496 42 H 3.908187 3.404873 2.147690 1.083161 2.162226 43 H 3.410123 3.868862 3.377271 2.162207 1.083386 44 H 2.752629 3.992856 4.928407 4.987663 4.058994 45 H 3.461355 4.469143 5.690063 6.121638 5.430969 46 H 3.332391 3.678423 4.770662 5.476106 5.248271 47 H 4.010179 4.743009 5.666734 5.989935 5.425494 48 H 2.668754 3.205893 3.956675 4.270911 3.875576 31 32 33 34 35 31 C 0.000000 32 H 6.400034 0.000000 33 H 2.983923 4.162711 0.000000 34 H 4.434779 5.025121 4.939662 0.000000 35 H 2.823859 7.125637 4.718036 3.490943 0.000000 36 H 7.845948 8.835320 8.537915 5.235585 5.212376 37 H 9.101476 8.414844 9.218543 5.622290 6.806275 38 H 10.990939 9.137184 10.836984 6.999186 8.928245 39 H 9.422569 7.413945 9.463011 4.995961 8.072192 40 H 7.124767 6.524839 7.563173 2.752403 5.623858 41 H 3.367020 5.154835 4.126331 3.169551 4.522640 42 H 3.386795 7.796366 4.661766 6.930397 6.063021 43 H 2.135602 7.883903 3.961897 6.556510 4.572200 44 H 2.821635 5.160998 2.696269 3.633670 2.562678 45 H 4.113838 4.605326 3.796736 2.539843 3.070285 46 H 4.258929 7.389774 6.180090 2.647913 3.061401 47 H 4.432663 8.586443 6.758222 3.889094 2.512494 48 H 3.076732 7.833388 5.640748 3.742926 2.474022 36 37 38 39 40 36 H 0.000000 37 H 2.336597 0.000000 38 H 4.726900 2.457386 0.000000 39 H 6.291865 4.957340 4.303470 0.000000 40 H 4.747488 4.298099 4.956556 2.472113 0.000000 41 H 8.219287 8.790110 10.065041 7.332828 5.455412 42 H 11.095131 12.212105 13.878754 11.571514 9.507788 43 H 9.719437 11.124026 13.085634 11.529205 9.238650 44 H 5.985806 7.000229 8.945403 8.242338 6.075927 45 H 4.836353 5.447367 7.241166 6.598896 4.561278 46 H 5.816696 6.899143 8.475755 6.380794 4.040711 47 H 5.393030 7.007435 8.908428 7.556046 5.157852 48 H 6.714301 8.125848 9.936792 8.085795 5.700245 41 42 43 44 45 41 H 0.000000 42 H 4.287891 0.000000 43 H 4.950474 2.518493 0.000000 44 H 4.475666 5.984612 4.538791 0.000000 45 H 4.538506 7.176804 6.087521 1.771954 0.000000 46 H 3.518046 6.435980 6.082698 4.762080 4.411308 47 H 4.911891 6.909386 6.005914 4.906907 4.853005 48 H 3.563914 5.172143 4.573761 4.424126 4.756247 46 47 48 46 H 0.000000 47 H 1.775962 0.000000 48 H 1.774635 1.771162 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2319120 0.0729732 0.0655469 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.4768263839 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4343701615 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-13308.chk" B after Tr= 0.000005 0.000001 -0.000003 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 6.33D-15 for 3653. Iteration 1 A*A^-1 deviation from orthogonality is 3.38D-15 for 1639 136. Iteration 1 A^-1*A deviation from unit magnitude is 6.11D-15 for 3653. Iteration 1 A^-1*A deviation from orthogonality is 2.06D-15 for 2369 82. Error on total polarization charges = 0.01037 SCF Done: E(RwB97XD) = -1794.99735037 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 0.000000170 0.000001920 0.000001252 2 9 0.000000304 0.000001840 0.000001304 3 9 -0.000001571 -0.000000523 -0.000000673 4 8 -0.000000384 -0.000000304 -0.000000354 5 7 0.000001386 -0.000000477 0.000000080 6 7 0.000001833 -0.000001255 -0.000000274 7 7 0.000002060 -0.000001371 -0.000000293 8 7 -0.000000327 0.000000530 -0.000000074 9 7 -0.000000061 -0.000003125 -0.000001936 10 6 0.000002087 -0.000001771 -0.000000730 11 6 0.000001810 -0.000000464 -0.000000049 12 6 0.000001164 0.000000414 0.000000422 13 6 -0.000000100 0.000000364 0.000000318 14 6 -0.000000579 0.000001250 0.000000710 15 6 -0.000001749 0.000001329 0.000000446 16 6 -0.000000342 0.000001090 0.000000683 17 6 0.000000121 0.000001228 0.000000746 18 6 -0.000000177 0.000000430 0.000000454 19 6 -0.000000137 -0.000002458 -0.000001659 20 6 -0.000000029 -0.000000276 -0.000000105 21 6 0.000000507 -0.000000465 -0.000000034 22 6 0.000000460 -0.000001098 -0.000000586 23 6 -0.000000146 -0.000001732 -0.000001029 24 6 -0.000000616 -0.000001685 -0.000001326 25 6 -0.000000385 -0.000001047 -0.000000756 26 6 -0.000000291 0.000000567 0.000000198 27 6 -0.000000836 -0.000000040 -0.000000275 28 6 -0.000001186 0.000000100 -0.000000184 29 6 -0.000000792 0.000000698 0.000000332 30 6 -0.000000246 0.000001362 0.000000696 31 6 -0.000000043 0.000001238 0.000000723 32 1 0.000002276 -0.000002460 -0.000001014 33 1 0.000001729 0.000000009 0.000000387 34 1 -0.000000417 -0.000000380 -0.000000241 35 1 -0.000000280 0.000001805 0.000001076 36 1 0.000000464 0.000001444 0.000000991 37 1 0.000000928 0.000000120 0.000000290 38 1 0.000000877 -0.000001158 -0.000000541 39 1 -0.000000992 -0.000002202 -0.000001631 40 1 -0.000000980 -0.000000943 -0.000000839 41 1 -0.000001107 -0.000000591 -0.000000607 42 1 -0.000000989 0.000000801 0.000000298 43 1 -0.000000102 0.000001910 0.000001198 44 1 0.000001370 0.000000873 0.000000844 45 1 0.000001205 0.000000240 0.000000457 46 1 -0.000002006 0.000000800 0.000000068 47 1 -0.000001977 0.000001945 0.000000743 48 1 -0.000001904 0.000001519 0.000000496 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003125 RMS 0.000001079 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000000422 RMS 0.000000069 Search for a local minimum. Step number 177 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 DE= 1.78D-10 DEPred=-3.12D-11 R=-5.72D+00 Trust test=-5.72D+00 RLast= 4.22D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 -1 0 0 -1 -1 0 0 0 -1 0 0 0 -1 0 0 -1 ITU= 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 0 0 -1 -1 0 -1 ITU= 0 -1 0 0 -1 0 -1 0 -1 -1 -1 0 0 -1 -1 0 0 -1 0 -1 ITU= 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 0 0 -1 ITU= 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 -1 -1 0 -1 -1 0 -1 -1 0 Eigenvalues --- 0.00000 0.00141 0.00210 0.00315 0.00473 Eigenvalues --- 0.00644 0.00657 0.00924 0.00984 0.01210 Eigenvalues --- 0.01541 0.01734 0.01828 0.01906 0.01940 Eigenvalues --- 0.01979 0.02029 0.02055 0.02073 0.02159 Eigenvalues --- 0.02194 0.02216 0.02231 0.02249 0.02307 Eigenvalues --- 0.02366 0.02502 0.02663 0.02807 0.02944 Eigenvalues --- 0.03065 0.03191 0.03662 0.04045 0.04540 Eigenvalues --- 0.04654 0.04811 0.05135 0.05254 0.05467 Eigenvalues --- 0.05609 0.05840 0.06268 0.06689 0.06972 Eigenvalues --- 0.07885 0.08292 0.08595 0.09413 0.10571 Eigenvalues --- 0.11304 0.12214 0.13046 0.13560 0.14074 Eigenvalues --- 0.14438 0.14563 0.14945 0.15166 0.15531 Eigenvalues --- 0.15706 0.15867 0.15946 0.16057 0.16479 Eigenvalues --- 0.16591 0.18485 0.18683 0.19511 0.19882 Eigenvalues --- 0.20734 0.20953 0.21607 0.21869 0.21985 Eigenvalues --- 0.22294 0.22533 0.23073 0.23946 0.24332 Eigenvalues --- 0.24637 0.24958 0.25676 0.26738 0.27586 Eigenvalues --- 0.28942 0.29053 0.29421 0.29792 0.31334 Eigenvalues --- 0.31973 0.32457 0.33060 0.33704 0.34197 Eigenvalues --- 0.34332 0.34610 0.34835 0.35124 0.35280 Eigenvalues --- 0.35411 0.35509 0.35570 0.35707 0.35836 Eigenvalues --- 0.35922 0.36307 0.36446 0.36602 0.37142 Eigenvalues --- 0.37323 0.38191 0.39579 0.39871 0.41454 Eigenvalues --- 0.42065 0.42686 0.43690 0.44192 0.45715 Eigenvalues --- 0.45836 0.46422 0.47708 0.48149 0.48605 Eigenvalues --- 0.49443 0.49829 0.49938 0.51023 0.52009 Eigenvalues --- 0.53454 0.53514 0.55417 0.56208 0.60046 Eigenvalues --- 0.60735 0.64102 1.26672 Eigenvalue 1 is 5.99D-08 Eigenvector: D72 D56 D54 D55 D59 1 0.20340 0.19673 0.19533 0.19322 0.18834 D57 D58 D62 D6 D60 1 0.18694 0.18484 0.17202 -0.17142 0.17062 En-DIIS/RFO-DIIS IScMMF= 0 using points: 177 176 175 174 173 RFO step: Lambda=-2.73459753D-12. DidBck=T Rises=F RFO-DIIS coefs: 0.74279 0.15522 -0.15720 0.26119 -0.00201 Iteration 1 RMS(Cart)= 0.00001299 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27539 0.00000 0.00000 0.00000 0.00000 3.27539 R2 3.24657 0.00000 0.00000 0.00000 0.00000 3.24657 R3 2.55986 0.00000 0.00000 0.00000 0.00000 2.55986 R4 2.54146 0.00000 0.00000 0.00000 0.00000 2.54146 R5 2.65406 0.00000 0.00000 0.00000 0.00000 2.65407 R6 1.84110 0.00000 0.00000 0.00000 0.00000 1.84110 R7 2.55558 0.00000 0.00000 0.00000 0.00000 2.55558 R8 2.54013 0.00000 0.00000 0.00000 0.00000 2.54013 R9 2.73568 0.00000 0.00000 0.00000 0.00000 2.73568 R10 2.49454 0.00000 0.00000 0.00000 0.00000 2.49454 R11 2.56897 0.00000 0.00000 0.00000 0.00000 2.56897 R12 2.49730 0.00000 0.00000 0.00000 0.00000 2.49730 R13 2.46222 0.00000 0.00000 0.00000 0.00000 2.46222 R14 2.60716 0.00000 0.00000 0.00000 0.00000 2.60716 R15 2.19181 0.00000 0.00000 0.00000 0.00000 2.19181 R16 2.04249 0.00000 0.00000 0.00000 0.00000 2.04249 R17 2.04181 0.00000 0.00000 0.00000 0.00000 2.04181 R18 2.93579 0.00000 0.00000 0.00000 0.00000 2.93579 R19 2.06050 0.00000 0.00000 0.00000 0.00000 2.06050 R20 2.06040 0.00000 0.00000 0.00000 0.00000 2.06040 R21 2.95522 0.00000 0.00000 0.00000 0.00000 2.95522 R22 2.88413 0.00000 0.00000 0.00000 0.00000 2.88413 R23 2.90171 0.00000 0.00000 0.00000 0.00000 2.90171 R24 2.84683 0.00000 0.00000 0.00000 0.00000 2.84684 R25 2.06379 0.00000 0.00000 0.00000 0.00000 2.06379 R26 2.06364 0.00000 0.00000 0.00000 0.00000 2.06364 R27 2.06424 0.00000 0.00000 0.00000 0.00000 2.06424 R28 2.06410 0.00000 0.00000 0.00000 0.00000 2.06410 R29 2.58135 0.00000 0.00000 0.00000 0.00000 2.58135 R30 2.04049 0.00000 0.00000 0.00000 0.00000 2.04049 R31 2.78674 0.00000 0.00000 0.00000 0.00000 2.78674 R32 2.71258 0.00000 0.00000 0.00000 0.00000 2.71258 R33 2.64609 0.00000 0.00000 0.00000 0.00000 2.64609 R34 2.64535 0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000069 0.000006 NO RMS Displacement 0.000013 0.000004 NO Predicted change in Energy=-7.050645D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992910 7.927683 6.677249 2 9 0 -2.007023 10.812342 2.835648 3 9 0 2.412033 9.469440 -0.000108 4 8 0 1.072974 8.393430 4.471212 5 7 0 1.117258 11.169690 5.084437 6 7 0 2.151763 10.906538 5.914750 7 7 0 2.699676 12.550830 4.462377 8 7 0 -0.511391 7.358188 6.486225 9 7 0 3.789815 4.281919 11.978593 10 6 0 3.071519 11.759304 5.503191 11 6 0 1.464089 12.145299 4.227285 12 6 0 -0.104888 10.396146 5.145308 13 6 0 -0.064491 9.169025 4.193431 14 6 0 -1.365210 8.319454 4.372164 15 6 0 -1.373786 7.104256 3.433532 16 6 0 -1.499393 7.859311 5.800361 17 6 0 -2.209267 7.235647 8.040537 18 6 0 -0.890950 7.007095 7.765326 19 6 0 2.997870 4.744267 11.268431 20 6 0 0.109687 6.428972 8.681390 21 6 0 -0.108397 6.398436 10.064214 22 6 0 0.832828 5.843598 10.916353 23 6 0 2.017526 5.316184 10.389615 24 6 0 2.251300 5.348950 9.010530 25 6 0 1.300612 5.902612 8.167334 26 6 0 0.062452 9.652385 2.751353 27 6 0 1.187977 9.325457 1.997134 28 6 0 1.313256 9.799678 0.701566 29 6 0 0.352939 10.600264 0.105801 30 6 0 -0.775602 10.932577 0.846856 31 6 0 -0.899270 10.457748 2.141289 32 1 0 4.042593 11.816626 5.974295 33 1 0 0.794630 12.524701 3.468794 34 1 0 0.904667 7.946526 5.320417 35 1 0 -2.219807 8.957052 4.135855 36 1 0 -2.757781 7.022020 8.945754 37 1 0 -1.011581 6.825541 10.485830 38 1 0 0.658236 5.825428 11.985907 39 1 0 3.170025 4.940471 8.605431 40 1 0 1.475435 5.924293 7.098181 41 1 0 1.961288 8.705437 2.430146 42 1 0 0.485444 10.953798 -0.909430 43 1 0 -1.558929 11.555850 0.432543 44 1 0 -0.946209 11.045179 4.900693 45 1 0 -0.210297 10.061450 6.177613 46 1 0 -0.494610 6.482337 3.614646 47 1 0 -2.270392 6.502900 3.599943 48 1 0 -1.365072 7.426671 2.389960 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.904195 0.000000 3 F 8.727974 5.419683 0.000000 4 O 4.649186 4.244124 4.789946 0.000000 5 N 5.471850 3.865990 5.515423 2.843524 0.000000 6 N 5.993550 5.175446 6.092499 3.092459 1.352357 7 N 7.660593 5.274619 5.430606 4.464327 2.190560 8 N 2.553184 5.243550 7.421342 2.764456 4.375506 9 N 9.348861 12.642911 13.126231 8.980340 10.105114 10 C 7.268908 5.814131 5.997058 4.048243 2.083779 11 C 6.607227 3.970145 5.092119 3.780079 1.344178 12 C 4.096440 3.020905 5.802498 2.419222 1.447659 13 C 4.035582 2.884007 4.879467 1.404471 2.488590 14 C 2.848914 2.997882 5.891247 2.441316 3.846274 15 C 3.717700 3.808984 5.631732 2.953876 5.045646 16 C 1.733263 4.215164 7.178942 2.944315 4.279955 17 C 1.718012 6.318586 9.539299 4.985344 5.939780 18 C 2.539612 6.326709 8.790609 4.078003 5.342963 19 C 8.191614 11.531796 12.233170 7.951340 9.113975 20 C 3.986078 7.607042 9.482281 4.744746 6.035534 21 C 4.704311 8.679834 10.820084 6.054528 7.004661 22 C 6.078625 9.902069 11.610760 6.935356 7.903126 23 C 6.760625 10.171881 11.196050 6.737145 7.951033 24 C 6.292520 9.279609 9.909384 5.591308 7.112052 25 C 4.975499 7.966980 8.981349 4.462881 6.105733 26 C 5.265216 2.373886 3.622781 2.358821 2.976258 27 C 6.429391 3.622425 2.346918 2.646311 3.596892 28 C 7.599752 4.074807 1.344884 4.030571 4.596184 29 C 7.843553 3.614757 2.351563 4.944227 5.069048 30 C 6.923824 2.342254 3.608204 4.795880 4.647175 31 C 5.599955 1.354619 4.065348 3.685064 3.638045 32 H 8.069468 6.888943 6.622801 4.774532 3.125373 33 H 6.765517 3.343995 4.897336 4.260249 2.133177 34 H 4.127039 4.781727 5.735801 0.974268 3.238776 35 H 2.848855 2.275504 6.230784 3.357461 4.114800 36 H 2.453900 7.229355 10.618159 6.047891 6.865047 37 H 4.432343 8.683937 11.343114 6.555858 7.251112 38 H 6.777329 10.756400 12.649869 7.952187 8.740830 39 H 7.114990 9.724767 9.754046 5.780338 7.444086 40 H 4.914963 7.361367 7.989430 3.627613 5.630066 41 H 6.571671 4.511206 2.587085 2.247754 3.718896 42 H 8.877726 4.500891 2.596523 5.987653 6.030940 43 H 7.363169 2.555095 4.506532 5.765298 5.380633 44 H 4.130850 2.333227 6.146430 3.360555 2.075370 45 H 3.541968 3.867919 6.737309 2.709405 2.045881 46 H 4.208332 4.652223 5.517048 2.615971 5.170076 47 H 3.467254 4.384610 6.609526 3.938441 5.954731 48 H 4.613211 3.474696 4.914454 3.348179 5.237591 6 7 8 9 10 6 N 0.000000 7 N 2.261259 0.000000 8 N 4.473227 6.431986 0.000000 9 N 9.129018 11.227502 7.624297 0.000000 10 C 1.320054 1.359439 5.759637 9.917563 0.000000 11 C 2.203398 1.321514 5.649935 11.283817 2.088243 12 C 2.438240 3.602033 3.345518 9.962242 3.475031 13 C 3.300557 4.376021 2.955631 9.967358 4.273122 14 C 4.630515 5.868218 2.474327 10.036620 5.726810 15 C 5.748329 6.878720 3.182317 10.375279 6.761190 16 C 4.757060 6.436827 1.302951 8.885044 6.015937 17 C 6.083830 8.071687 2.305143 7.760269 7.401912 18 C 5.280945 7.384786 1.379648 6.862053 6.588012 19 C 8.206789 10.361164 6.482051 1.159858 9.080427 20 C 5.645615 7.873072 2.463316 5.387460 6.876470 21 C 6.530648 8.781675 3.726330 4.831205 7.723581 22 C 7.238023 9.493466 4.871031 3.508699 8.325241 23 C 7.162017 9.377504 5.079533 2.595296 8.154866 24 C 6.362433 8.529585 4.247542 3.509270 7.353015 25 C 5.553185 7.738403 2.868481 4.832026 6.673425 26 C 3.993144 4.275925 4.420623 11.308275 4.589793 27 C 4.333176 4.331938 5.187479 11.482001 4.665166 28 C 5.394954 4.861554 6.538540 12.796497 5.476059 29 C 6.088798 5.318988 7.208879 13.881527 6.153525 30 C 5.852666 5.269563 6.681958 13.747358 6.096333 31 C 4.873318 4.766640 5.351280 12.526010 5.363171 32 H 2.099296 2.151366 6.393630 9.637806 1.080837 33 H 3.231558 2.148742 6.124005 12.220117 3.147829 34 H 3.266520 5.015766 1.926258 8.129252 4.389297 35 H 5.106426 6.101080 3.316518 10.930735 6.141690 36 H 6.955580 8.969518 3.347919 7.718632 8.262799 37 H 6.896089 9.101337 4.065801 5.634870 8.114210 38 H 8.056503 10.295727 5.827853 3.491312 9.113749 39 H 6.623487 8.677770 4.887659 3.492285 7.492001 40 H 5.165336 7.235829 2.525475 5.645544 6.256103 41 H 4.125966 4.411602 4.937712 10.681005 4.472395 42 H 7.024834 6.025749 8.283587 14.884017 6.961202 43 H 6.651724 5.946870 7.440751 14.657094 6.869783 44 H 3.262662 3.968827 4.036940 10.875122 4.124939 45 H 2.522419 4.196068 2.737430 9.113464 3.756044 46 H 5.645115 6.910045 3.002226 9.651618 6.643061 47 H 6.656262 7.875458 3.486579 10.576419 7.732280 48 H 6.074681 6.861057 4.184836 11.331558 6.938822 11 12 13 14 15 11 C 0.000000 12 C 2.522696 0.000000 13 C 3.346029 1.553553 0.000000 14 C 4.760569 2.549276 1.563837 0.000000 15 C 5.839152 3.921329 2.560268 1.535517 0.000000 16 C 5.443022 2.968041 2.521214 1.506480 2.487522 17 C 7.220743 4.774884 4.810223 3.917146 4.683993 18 C 6.668214 4.355232 4.256220 3.668890 4.359703 19 C 10.329836 8.891765 8.888879 8.909373 9.277207 20 C 7.372235 5.318682 5.261179 4.931396 5.495153 21 C 8.340797 6.338560 6.491856 6.137534 6.787145 22 C 9.211600 7.410126 7.553895 7.334006 7.902596 23 C 9.215065 7.603513 7.587614 7.528098 7.942625 24 C 8.348024 6.779805 6.569651 6.589195 6.879336 25 C 7.383891 5.594633 5.322111 5.229823 5.568234 26 C 3.218320 2.512410 1.526218 2.538100 3.003517 27 C 3.605734 3.567755 2.533154 3.629266 3.682337 28 C 4.237379 4.702526 3.806446 4.778968 4.684990 29 C 4.539649 5.064376 4.351024 5.133808 5.126153 30 C 4.232518 4.383413 3.849073 4.427623 4.658837 31 C 3.575567 3.107888 2.562996 3.125092 3.625047 32 H 3.131892 4.461679 5.200904 6.636366 7.615711 33 H 1.080477 2.854922 3.538891 4.813012 5.838193 34 H 4.374653 2.655278 1.924544 2.488091 3.075890 35 H 4.872820 2.750067 2.166480 1.092112 2.154498 36 H 8.144700 5.732884 5.869244 4.953819 5.683907 37 H 8.578937 6.487872 6.781090 6.303470 7.067091 38 H 10.039242 8.262421 8.510267 8.263388 8.882996 39 H 8.601624 7.243058 6.914370 7.064449 7.216420 40 H 6.851503 5.129191 4.619224 4.608387 4.789574 41 H 3.912744 3.807845 2.725411 3.871176 3.833182 42 H 5.363139 6.108954 5.433878 6.185460 6.094016 43 H 4.887347 5.066488 4.698357 5.102196 5.371862 44 H 2.733730 1.090368 2.190343 2.807932 4.226850 45 H 3.309045 1.090314 2.180518 2.761887 4.198653 46 H 6.023369 4.220511 2.781778 2.169511 1.092033 47 H 6.795335 4.715392 3.510905 2.171532 1.092348 48 H 5.800463 4.242380 2.824857 2.173981 1.092277 16 17 18 19 20 16 C 0.000000 17 C 2.431310 0.000000 18 C 2.226558 1.365993 0.000000 19 C 7.734899 6.613664 5.702198 0.000000 20 C 3.596572 2.537511 1.474677 4.227602 0.000000 21 C 4.716935 3.034772 2.503546 3.719585 1.400249 22 C 5.972916 4.411627 3.775462 2.453548 2.420880 23 C 6.316444 5.202719 4.266768 1.435438 2.792165 24 C 5.538484 4.939349 3.764800 2.453798 2.421010 25 C 4.155870 3.756635 2.486853 3.720115 1.399861 26 C 3.866643 6.243141 5.748605 10.258992 6.749664 27 C 4.882220 7.240946 6.555057 10.498569 7.364211 28 C 6.137893 8.534807 7.909093 11.834431 8.745732 29 C 6.585740 8.991417 8.551400 12.879933 9.539369 30 C 5.874185 8.214119 7.955372 12.694231 9.079984 31 C 4.527784 6.848296 6.598247 11.451475 7.747383 32 H 6.812063 8.021251 7.118934 8.895931 7.198814 33 H 5.697772 7.609095 7.193423 11.234935 8.049734 34 H 2.453050 4.195353 3.175586 7.072117 3.772413 35 H 2.120050 4.267305 4.329117 9.790064 5.699089 36 H 3.489713 1.079779 2.208777 6.611393 2.940063 37 H 4.822889 2.753560 2.729223 4.584743 2.161136 38 H 6.859520 5.077128 4.648615 2.675363 3.403675 39 H 6.179928 5.875689 4.633382 2.675762 3.403980 40 H 3.778655 4.023023 2.686507 4.593610 2.150935 41 H 4.904140 7.143550 6.283611 9.740670 6.905705 42 H 7.650929 10.059226 9.629242 13.898592 10.611271 43 H 6.517777 8.773180 8.654887 13.585969 9.854574 44 H 3.356363 5.095731 4.951292 9.788021 6.059534 45 H 2.579439 3.930844 3.509017 8.030019 4.423368 46 H 2.771821 4.805833 4.202451 8.590618 5.102931 47 H 2.697430 4.501059 4.416728 9.468532 5.611715 48 H 3.440356 5.716483 5.412521 10.249771 6.538532 21 22 23 24 25 21 C 0.000000 22 C 1.385601 0.000000 23 C 2.407635 1.399689 0.000000 24 C 2.789237 2.426706 1.399143 0.000000 25 C 2.414395 2.789160 2.407571 1.386121 0.000000 26 C 8.005955 9.042542 8.998222 7.904930 6.702737 27 C 8.679045 9.581333 9.337888 8.132096 7.056905 28 C 10.062243 10.964637 10.698412 9.472476 8.421696 29 C 10.818419 11.820499 11.681147 10.510675 9.378397 30 C 10.293848 11.396470 11.419706 10.343337 9.121437 31 C 8.937351 10.064408 10.147821 9.122082 7.867780 32 H 7.957069 8.390685 8.114906 7.366023 6.877749 33 H 9.046886 10.005235 10.067570 9.182817 8.135376 34 H 5.091807 5.978459 5.818413 4.709327 3.526938 35 H 6.793380 8.061472 8.385728 7.534697 6.162449 36 H 2.942626 4.261973 5.272397 5.281502 4.281305 37 H 1.084398 2.133402 3.385691 3.873399 3.401978 38 H 2.146850 1.083862 2.157578 3.408482 3.872997 39 H 3.873211 3.408591 2.157019 1.083982 2.147638 40 H 3.395687 3.872712 3.390752 2.142444 1.083568 41 H 8.239226 9.026586 8.651205 7.392670 6.419318 42 H 11.896421 12.887357 12.720000 11.529882 10.419530 43 H 11.021437 12.176231 12.282824 11.252792 9.998153 44 H 6.996864 8.149208 8.469556 7.717633 6.493469 45 H 5.341697 6.429156 6.724708 6.024329 4.851573 46 H 6.461666 7.448825 7.319217 6.159558 4.928069 47 H 6.817033 7.974617 8.117524 7.145052 5.828677 48 H 7.844149 8.946299 8.938155 7.824770 6.542681 26 27 28 29 30 26 C 0.000000 27 C 1.393748 0.000000 28 C 2.405792 1.385308 0.000000 29 C 2.825208 2.428902 1.384949 0.000000 30 C 2.443018 2.785968 2.380735 1.390395 0.000000 31 C 1.394882 2.378962 2.720501 2.394065 1.384310 32 H 5.559929 5.492955 6.270488 7.037918 7.091344 33 H 3.049755 3.543397 3.918198 3.899778 3.446019 34 H 3.196775 3.609144 4.993486 5.876984 5.634940 35 H 2.758449 4.040154 4.998689 5.055739 4.099505 36 H 7.296790 8.316138 9.604966 10.031210 9.209433 37 H 8.304621 9.118420 10.487239 11.129036 10.480136 38 H 10.013867 10.597471 11.981655 12.807387 12.337638 39 H 8.131997 8.174729 9.462059 10.593061 10.567346 40 H 5.898314 6.137689 7.480748 8.486347 8.320405 41 H 2.146034 1.081634 2.145996 3.402901 3.867496 42 H 3.908187 3.404874 2.147690 1.083161 2.162227 43 H 3.410122 3.868862 3.377271 2.162208 1.083386 44 H 2.752624 3.992850 4.928400 4.987657 4.058988 45 H 3.461356 4.469145 5.690064 6.121638 5.430967 46 H 3.332387 3.678421 4.770658 5.476099 5.248263 47 H 4.010178 4.743010 5.666734 5.989932 5.425489 48 H 2.668752 3.205895 3.956676 4.270906 3.875568 31 32 33 34 35 31 C 0.000000 32 H 6.400038 0.000000 33 H 2.983934 4.162711 0.000000 34 H 4.434780 5.025118 4.939666 0.000000 35 H 2.823863 7.125635 4.718042 3.490943 0.000000 36 H 7.845957 8.835321 8.537928 5.235581 5.212379 37 H 9.101478 8.414841 9.218547 5.622286 6.806271 38 H 10.990938 9.137165 10.836977 6.999181 8.928242 39 H 9.422560 7.413889 9.462985 4.995952 8.072194 40 H 7.124761 6.524799 7.563156 2.752390 5.623861 41 H 3.367019 5.154834 4.126337 3.169552 4.522643 42 H 3.386795 7.796374 4.661779 6.930398 6.063025 43 H 2.135601 7.883911 3.961910 6.556511 4.572202 44 H 2.821629 5.160998 2.696264 3.633671 2.562675 45 H 4.113836 4.605328 3.796733 2.539849 3.070277 46 H 4.258923 7.389776 6.180095 2.647919 3.061401 47 H 4.432659 8.586443 6.758228 3.889098 2.512493 48 H 3.076725 7.833390 5.640754 3.742932 2.474022 36 37 38 39 40 36 H 0.000000 37 H 2.336590 0.000000 38 H 4.726895 2.457386 0.000000 39 H 6.291865 4.957340 4.303470 0.000000 40 H 4.747489 4.298100 4.956556 2.472113 0.000000 41 H 8.219286 8.790108 10.065036 7.332814 5.455398 42 H 11.095136 12.212106 13.878751 11.571502 9.507778 43 H 9.719446 11.124028 13.085632 11.529195 9.238643 44 H 5.985827 7.000241 8.945407 8.242326 6.075919 45 H 4.836364 5.447375 7.241167 6.598886 4.561272 46 H 5.816693 6.899145 8.475764 6.380817 4.040731 47 H 5.393026 7.007435 8.908435 7.556073 5.157875 48 H 6.714299 8.125848 9.936797 8.085813 5.700260 41 42 43 44 45 41 H 0.000000 42 H 4.287891 0.000000 43 H 4.950474 2.518495 0.000000 44 H 4.475660 5.984606 4.538786 0.000000 45 H 4.538508 7.176804 6.087518 1.771953 0.000000 46 H 3.518047 6.435972 6.082688 4.762078 4.411313 47 H 4.911895 6.909383 6.005906 4.906905 4.853005 48 H 3.563920 5.172138 4.573749 4.424119 4.756246 46 47 48 46 H 0.000000 47 H 1.775962 0.000000 48 H 1.774634 1.771162 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2319116 0.0729734 0.0655470 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.4769221130 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4344659064 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-13308.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= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 8.88D-15 for 3637. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3457 3381. Iteration 1 A^-1*A deviation from unit magnitude is 8.66D-15 for 3637. Iteration 1 A^-1*A deviation from orthogonality is 2.50D-15 for 3673 3572. Error on total polarization charges = 0.01037 SCF Done: E(RwB97XD) = -1794.99735037 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 0.000000269 0.000001766 0.000001125 2 9 0.000000381 0.000001826 0.000001260 3 9 -0.000001641 -0.000000469 -0.000000594 4 8 -0.000000612 -0.000000102 -0.000000320 5 7 0.000001971 -0.000000080 0.000000184 6 7 0.000001507 -0.000001403 -0.000000416 7 7 0.000002157 -0.000001458 -0.000000939 8 7 -0.000000514 0.000000200 -0.000000026 9 7 0.000000131 -0.000003158 -0.000001948 10 6 0.000001665 -0.000001647 -0.000000356 11 6 0.000001918 -0.000000419 0.000000465 12 6 0.000001056 0.000000394 0.000000519 13 6 0.000000113 0.000000189 0.000000080 14 6 -0.000000540 0.000001073 0.000000700 15 6 -0.000001510 0.000001228 0.000000606 16 6 -0.000000228 0.000001348 0.000000582 17 6 0.000000366 0.000001225 0.000000562 18 6 0.000000044 0.000000464 0.000000723 19 6 -0.000000084 -0.000002751 -0.000001646 20 6 -0.000000049 -0.000000240 -0.000000061 21 6 0.000000590 -0.000000569 -0.000000358 22 6 0.000000171 -0.000000771 -0.000000611 23 6 -0.000000190 -0.000001613 -0.000000899 24 6 -0.000000665 -0.000001937 -0.000001664 25 6 -0.000000750 -0.000000886 -0.000000419 26 6 -0.000000500 0.000000580 0.000000442 27 6 -0.000000866 -0.000000066 -0.000000113 28 6 -0.000001072 0.000000020 -0.000000448 29 6 -0.000000816 0.000000709 0.000000424 30 6 -0.000000181 0.000001451 0.000000529 31 6 -0.000000216 0.000001013 0.000001027 32 1 0.000002381 -0.000002424 -0.000001002 33 1 0.000001691 -0.000000075 0.000000300 34 1 -0.000000388 -0.000000265 -0.000000442 35 1 -0.000000376 0.000001925 0.000001050 36 1 0.000000327 0.000001603 0.000000986 37 1 0.000001003 0.000000190 0.000000323 38 1 0.000000962 -0.000001077 -0.000000515 39 1 -0.000001009 -0.000002176 -0.000001603 40 1 -0.000000941 -0.000000990 -0.000000827 41 1 -0.000001033 -0.000000640 -0.000000652 42 1 -0.000001030 0.000000813 0.000000294 43 1 -0.000000019 0.000001922 0.000001127 44 1 0.000001303 0.000001007 0.000000781 45 1 0.000001389 0.000000028 0.000000505 46 1 -0.000002169 0.000000856 0.000000057 47 1 -0.000002051 0.000001829 0.000000733 48 1 -0.000001946 0.000001556 0.000000477 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003158 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 0.000000485 RMS 0.000000136 Search for a local minimum. Step number 178 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 DE= -9.19D-11 DEPred=-7.05D-12 R= 1.30D+01 Trust test= 1.30D+01 RLast= 4.57D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 0 -1 0 0 -1 -1 0 0 0 -1 0 0 0 -1 0 0 ITU= -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 0 0 -1 -1 0 ITU= -1 0 -1 0 0 -1 0 -1 0 -1 -1 -1 0 0 -1 -1 0 0 -1 0 ITU= -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 0 0 ITU= -1 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 -1 -1 0 -1 -1 0 -1 -1 Eigenvalues --- 0.00000 0.00213 0.00368 0.00472 0.00666 Eigenvalues --- 0.00824 0.00905 0.01009 0.01219 0.01399 Eigenvalues --- 0.01598 0.01683 0.01804 0.01887 0.01968 Eigenvalues --- 0.02005 0.02057 0.02091 0.02142 0.02187 Eigenvalues --- 0.02200 0.02215 0.02262 0.02294 0.02300 Eigenvalues --- 0.02388 0.02492 0.02583 0.02662 0.02862 Eigenvalues --- 0.03033 0.03500 0.03981 0.04140 0.04498 Eigenvalues --- 0.04741 0.04807 0.05193 0.05367 0.05542 Eigenvalues --- 0.05550 0.05829 0.06428 0.07141 0.07180 Eigenvalues --- 0.08172 0.08254 0.08954 0.09540 0.10033 Eigenvalues --- 0.11461 0.11871 0.13499 0.13776 0.13948 Eigenvalues --- 0.14402 0.14675 0.14864 0.15234 0.15562 Eigenvalues --- 0.15786 0.15839 0.15993 0.16061 0.16276 Eigenvalues --- 0.16859 0.18068 0.18563 0.19068 0.19823 Eigenvalues --- 0.20844 0.20963 0.21481 0.21699 0.21817 Eigenvalues --- 0.22292 0.22516 0.23179 0.23789 0.24173 Eigenvalues --- 0.24535 0.25227 0.25874 0.26658 0.28131 Eigenvalues --- 0.28815 0.29419 0.29696 0.30137 0.30796 Eigenvalues --- 0.31699 0.32593 0.33342 0.34120 0.34295 Eigenvalues --- 0.34511 0.34647 0.34836 0.35168 0.35314 Eigenvalues --- 0.35490 0.35532 0.35616 0.35674 0.35821 Eigenvalues --- 0.36076 0.36168 0.36331 0.36526 0.37181 Eigenvalues --- 0.37440 0.38305 0.38657 0.39741 0.40525 Eigenvalues --- 0.41711 0.43079 0.43585 0.43994 0.44800 Eigenvalues --- 0.45160 0.45657 0.46692 0.47495 0.48355 Eigenvalues --- 0.48686 0.49052 0.49364 0.50185 0.51303 Eigenvalues --- 0.52024 0.53001 0.54097 0.55246 0.60033 Eigenvalues --- 0.60423 0.65853 1.27306 Eigenvalue 1 is 5.60D-07 Eigenvector: D64 D6 D76 D68 D7 1 0.24932 -0.23614 -0.22828 0.22544 -0.21399 D66 D59 D58 D56 D57 1 0.20257 0.19968 0.18778 0.18322 0.17908 En-DIIS/RFO-DIIS IScMMF= 0 using points: 178 177 176 175 174 RFO step: Lambda=-1.05029530D-11. DidBck=T Rises=F RFO-DIIS coefs: 0.13314 0.67513 -0.01414 -0.18377 0.38963 Iteration 1 RMS(Cart)= 0.00005458 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27539 0.00000 0.00000 -0.00002 -0.00002 3.27538 R2 3.24657 0.00000 0.00000 0.00000 0.00000 3.24657 R3 2.55986 0.00000 0.00000 0.00000 0.00000 2.55986 R4 2.54146 0.00000 0.00000 0.00000 0.00000 2.54146 R5 2.65407 0.00000 0.00000 0.00000 0.00000 2.65406 R6 1.84110 0.00000 0.00000 0.00002 0.00001 1.84112 R7 2.55558 0.00000 0.00000 0.00001 0.00001 2.55560 R8 2.54013 0.00000 0.00000 0.00001 0.00001 2.54013 R9 2.73568 0.00000 0.00000 0.00000 0.00000 2.73568 R10 2.49454 0.00000 0.00000 0.00000 0.00000 2.49454 R11 2.56897 0.00000 0.00000 0.00000 0.00000 2.56897 R12 2.49730 0.00000 0.00000 -0.00001 -0.00001 2.49729 R13 2.46222 0.00000 0.00000 0.00000 0.00000 2.46222 R14 2.60716 0.00000 0.00000 0.00002 0.00002 2.60718 R15 2.19181 0.00000 0.00000 0.00000 0.00000 2.19182 R16 2.04249 0.00000 0.00000 0.00000 0.00000 2.04249 R17 2.04181 0.00000 0.00000 -0.00001 -0.00001 2.04180 R18 2.93579 0.00000 0.00000 0.00000 0.00000 2.93579 R19 2.06050 0.00000 0.00000 0.00000 0.00000 2.06049 R20 2.06040 0.00000 0.00000 0.00000 0.00000 2.06040 R21 2.95522 0.00000 0.00000 0.00000 0.00000 2.95523 R22 2.88413 0.00000 0.00000 -0.00001 -0.00002 2.88412 R23 2.90171 0.00000 0.00000 0.00001 0.00001 2.90171 R24 2.84684 0.00000 0.00000 0.00000 -0.00001 2.84683 R25 2.06379 0.00000 0.00000 0.00000 0.00000 2.06379 R26 2.06364 0.00000 0.00000 0.00000 0.00000 2.06364 R27 2.06424 0.00000 0.00000 0.00000 0.00000 2.06424 R28 2.06410 0.00000 0.00000 0.00000 0.00000 2.06410 R29 2.58135 0.00000 0.00000 0.00000 0.00000 2.58135 R30 2.04049 0.00000 0.00000 0.00000 0.00000 2.04048 R31 2.78674 0.00000 0.00000 0.00000 0.00000 2.78674 R32 2.71258 0.00000 0.00000 0.00000 0.00000 2.71258 R33 2.64609 0.00000 0.00000 0.00000 0.00000 2.64609 R34 2.64535 0.00000 0.00000 0.00000 0.00000 2.64536 R35 2.61841 0.00000 0.00000 0.00000 0.00000 2.61841 R36 2.04922 0.00000 0.00000 0.00000 0.00000 2.04922 R37 2.64503 0.00000 0.00000 -0.00001 -0.00001 2.64502 R38 2.04820 0.00000 0.00000 0.00000 0.00000 2.04820 R39 2.64400 0.00000 0.00000 0.00001 0.00001 2.64401 R40 2.61939 0.00000 0.00000 0.00000 0.00000 2.61938 R41 2.04843 0.00000 0.00000 0.00000 0.00000 2.04843 R42 2.04765 0.00000 0.00000 0.00000 0.00000 2.04765 R43 2.63380 0.00000 0.00000 -0.00002 -0.00001 2.63379 R44 2.63595 0.00000 0.00000 0.00000 0.00000 2.63595 R45 2.61785 0.00000 0.00000 0.00001 0.00001 2.61786 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04400 R47 2.61717 0.00000 0.00000 -0.00001 -0.00001 2.61717 R48 2.62747 0.00000 0.00000 0.00000 0.00000 2.62747 R49 2.04688 0.00000 0.00000 0.00000 0.00000 2.04688 R50 2.61597 0.00000 0.00000 -0.00001 -0.00001 2.61596 R51 2.04730 0.00000 0.00000 0.00000 0.00000 2.04730 A1 1.56332 0.00000 0.00000 0.00000 0.00000 1.56332 A2 1.86063 0.00000 0.00000 -0.00002 -0.00002 1.86061 A3 1.91279 0.00000 0.00000 0.00000 0.00000 1.91279 A4 2.11298 0.00000 0.00000 0.00001 0.00001 2.11298 A5 2.25553 0.00000 0.00000 -0.00001 0.00000 2.25553 A6 1.78838 0.00000 0.00000 0.00000 0.00000 1.78837 A7 1.78572 0.00000 0.00000 0.00000 0.00000 1.78572 A8 1.95767 0.00000 0.00000 -0.00001 -0.00001 1.95766 A9 2.00893 0.00000 0.00000 0.00000 0.00000 2.00894 A10 2.12277 0.00000 0.00000 -0.00001 -0.00001 2.12276 A11 2.15146 0.00000 0.00000 0.00000 0.00000 2.15146 A12 1.92894 0.00000 0.00000 0.00000 0.00000 1.92894 A13 2.14437 0.00000 0.00000 0.00001 0.00000 2.14437 A14 2.20985 0.00000 0.00000 -0.00001 -0.00001 2.20984 A15 1.95449 0.00000 0.00000 0.00001 0.00001 1.95451 A16 1.90065 0.00000 0.00000 -0.00002 -0.00002 1.90063 A17 1.86028 0.00000 0.00000 0.00002 0.00002 1.86030 A18 1.93133 0.00000 0.00000 0.00000 0.00000 1.93133 A19 1.91788 0.00000 0.00000 -0.00001 -0.00002 1.91786 A20 1.89709 0.00000 0.00000 0.00000 0.00000 1.89709 A21 1.91354 0.00000 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3.13921 0.00000 0.00000 0.00000 0.00000 3.13921 D87 -3.11603 0.00000 0.00000 0.00002 0.00002 -3.11600 D88 0.01590 0.00000 0.00000 0.00002 0.00002 0.01592 D89 3.13797 0.00000 0.00000 0.00001 0.00001 3.13799 D90 0.00040 0.00000 0.00000 0.00000 0.00000 0.00040 D91 0.00603 0.00000 0.00000 0.00002 0.00002 0.00605 D92 -3.13155 0.00000 0.00000 0.00000 0.00001 -3.13154 D93 -3.14159 0.00000 0.00000 -0.00002 -0.00002 3.14158 D94 0.00317 0.00000 0.00000 -0.00002 -0.00002 0.00315 D95 -0.00401 0.00000 0.00000 0.00000 0.00000 -0.00402 D96 3.14075 0.00000 0.00000 -0.00001 -0.00001 3.14073 D97 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 D98 -3.13507 0.00000 0.00000 0.00002 0.00001 -3.13506 D99 3.13841 0.00000 0.00000 0.00001 0.00001 3.13841 D100 0.00335 0.00000 0.00000 0.00002 0.00002 0.00337 D101 -3.10965 0.00000 0.00000 0.00003 0.00003 -3.10962 D102 0.02720 0.00000 0.00000 0.00002 0.00002 0.02721 D103 0.00176 0.00000 0.00000 0.00001 0.00001 0.00177 D104 3.13861 0.00000 0.00000 -0.00001 -0.00001 3.13860 D105 -0.02215 0.00000 0.00000 -0.00001 -0.00001 -0.02216 D106 3.10872 0.00000 0.00000 -0.00004 -0.00004 3.10868 D107 -3.13280 0.00000 0.00000 0.00001 0.00001 -3.13278 D108 -0.00193 0.00000 0.00000 -0.00001 -0.00001 -0.00194 D109 3.13917 0.00000 0.00000 -0.00004 -0.00004 3.13913 D110 -0.00043 0.00000 0.00000 0.00000 0.00000 -0.00043 D111 0.00235 0.00000 0.00000 -0.00002 -0.00002 0.00233 D112 -3.13725 0.00000 0.00000 0.00002 0.00002 -3.13723 D113 -3.14042 0.00000 0.00000 0.00003 0.00003 -3.14039 D114 0.00062 0.00000 0.00000 0.00003 0.00003 0.00065 D115 -0.00083 0.00000 0.00000 -0.00001 -0.00001 -0.00083 D116 3.14022 0.00000 0.00000 -0.00001 -0.00001 3.14021 D117 0.00069 0.00000 0.00000 0.00001 0.00000 0.00069 D118 3.14116 0.00000 0.00000 -0.00001 -0.00001 3.14115 D119 -3.14035 0.00000 0.00000 0.00001 0.00001 -3.14035 D120 0.00012 0.00000 0.00000 -0.00001 -0.00001 0.00011 D121 3.13176 0.00000 0.00000 -0.00002 -0.00002 3.13174 D122 0.00071 0.00000 0.00000 0.00000 0.00000 0.00072 D123 -0.00873 0.00000 0.00000 0.00000 0.00000 -0.00874 D124 -3.13978 0.00000 0.00000 0.00002 0.00002 -3.13976 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000242 0.000006 NO RMS Displacement 0.000055 0.000004 NO Predicted change in Energy=-4.188055D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992929 7.927595 6.677203 2 9 0 -2.007055 10.812327 2.835690 3 9 0 2.412032 9.469550 -0.000079 4 8 0 1.072974 8.393390 4.471167 5 7 0 1.117280 11.169652 5.084416 6 7 0 2.151807 10.906498 5.914712 7 7 0 2.699686 12.550793 4.462325 8 7 0 -0.511379 7.358224 6.486219 9 7 0 3.789747 4.281853 11.978640 10 6 0 3.071541 11.759283 5.503148 11 6 0 1.464107 12.145246 4.227240 12 6 0 -0.104865 10.396106 5.145299 13 6 0 -0.064499 9.168987 4.193420 14 6 0 -1.365222 8.319419 4.372146 15 6 0 -1.373773 7.104226 3.433500 16 6 0 -1.499408 7.859260 5.800335 17 6 0 -2.209272 7.235618 8.040512 18 6 0 -0.890935 7.007143 7.765338 19 6 0 2.997821 4.744240 11.268483 20 6 0 0.109709 6.429035 8.681407 21 6 0 -0.108367 6.398514 10.064232 22 6 0 0.832842 5.843646 10.916373 23 6 0 2.017522 5.316195 10.389640 24 6 0 2.251293 5.348954 9.010549 25 6 0 1.300622 5.902640 8.167352 26 6 0 0.062424 9.652364 2.751354 27 6 0 1.187947 9.325459 1.997138 28 6 0 1.313234 9.799728 0.701584 29 6 0 0.352919 10.600334 0.105850 30 6 0 -0.775632 10.932617 0.846906 31 6 0 -0.899305 10.457740 2.141317 32 1 0 4.042609 11.816630 5.974260 33 1 0 0.794638 12.524657 3.468769 34 1 0 0.904695 7.946544 5.320417 35 1 0 -2.219816 8.957016 4.135830 36 1 0 -2.757808 7.021956 8.945705 37 1 0 -1.011527 6.825669 10.485848 38 1 0 0.658254 5.825487 11.985925 39 1 0 3.170008 4.940457 8.605449 40 1 0 1.475438 5.924302 7.098196 41 1 0 1.961260 8.705434 2.430143 42 1 0 0.485436 10.953907 -0.909366 43 1 0 -1.558953 11.555915 0.432617 44 1 0 -0.946177 11.045152 4.900692 45 1 0 -0.210279 10.061394 6.177599 46 1 0 -0.494624 6.482289 3.614677 47 1 0 -2.270408 6.502898 3.599845 48 1 0 -1.364973 7.426661 2.389937 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.904166 0.000000 3 F 8.727962 5.419683 0.000000 4 O 4.649206 4.244128 4.789911 0.000000 5 N 5.471903 3.865996 5.515326 2.843531 0.000000 6 N 5.993626 5.175459 6.092396 3.092477 1.352363 7 N 7.660646 5.274620 5.430456 4.464333 2.190560 8 N 2.553183 5.243495 7.421328 2.764449 4.375451 9 N 9.348869 12.642924 13.126310 8.980408 10.105156 10 C 7.268978 5.814138 5.996944 4.048270 2.083780 11 C 6.607274 3.970145 5.091968 3.780068 1.344181 12 C 4.096485 3.020904 5.802430 2.419221 1.447660 13 C 4.035584 2.884011 4.879444 1.404470 2.488601 14 C 2.848902 2.997872 5.891248 2.441326 3.846294 15 C 3.717689 3.808994 5.631745 2.953856 5.045648 16 C 1.733254 4.215143 7.178942 2.944339 4.279988 17 C 1.718011 6.318536 9.539287 4.985357 5.939787 18 C 2.539615 6.326656 8.790606 4.078012 5.342917 19 C 8.191622 11.531801 12.233241 7.951404 9.114002 20 C 3.986085 7.606993 9.482279 4.744753 6.035478 21 C 4.704333 8.679780 10.820076 6.054541 7.004608 22 C 6.078645 9.902032 11.610769 6.935383 7.903099 23 C 6.760637 10.171865 11.196083 6.737182 7.951025 24 C 6.292515 9.279593 9.909418 5.591333 7.112034 25 C 4.975496 7.966955 8.981370 4.462896 6.105696 26 C 5.265196 2.373893 3.622771 2.358810 2.976250 27 C 6.429367 3.622428 2.346918 2.646279 3.596849 28 C 7.599732 4.074811 1.344882 4.030542 4.596118 29 C 7.843526 3.614753 2.351561 4.944196 5.068973 30 C 6.923794 2.342250 3.608206 4.795862 4.647127 31 C 5.599924 1.354620 4.065347 3.685054 3.638030 32 H 8.069543 6.888954 6.622711 4.774578 3.125373 33 H 6.765552 3.344002 4.897199 4.260240 2.133179 34 H 4.127069 4.781723 5.735791 0.974276 3.238721 35 H 2.848858 2.275479 6.230767 3.357468 4.114825 36 H 2.453888 7.229303 10.618146 6.047909 6.865075 37 H 4.432377 8.683860 11.343083 6.555858 7.251033 38 H 6.777354 10.756358 12.649871 7.952213 8.740803 39 H 7.114978 9.724760 9.754093 5.780362 7.444074 40 H 4.914949 7.361352 7.989462 3.627624 5.630034 41 H 6.571647 4.511207 2.587092 2.247712 3.718849 42 H 8.877703 4.500888 2.596515 5.987619 6.030853 43 H 7.363141 2.555089 4.506536 5.765284 5.380581 44 H 4.130901 2.333217 6.146352 3.360551 2.075358 45 H 3.542011 3.867901 6.737247 2.709407 2.045898 46 H 4.208266 4.652257 5.517141 2.615960 5.170082 47 H 3.467265 4.384571 6.609518 3.938447 5.954744 48 H 4.613222 3.474723 4.914402 3.348084 5.237536 6 7 8 9 10 6 N 0.000000 7 N 2.261262 0.000000 8 N 4.473190 6.431941 0.000000 9 N 9.129074 11.227581 7.624331 0.000000 10 C 1.320053 1.359440 5.759607 9.917649 0.000000 11 C 2.203404 1.321510 5.649878 11.283871 2.088242 12 C 2.438250 3.602032 3.345453 9.962261 3.475034 13 C 3.300576 4.376030 2.955587 9.967394 4.273145 14 C 4.630548 5.868231 2.474318 10.036652 5.726840 15 C 5.748338 6.878709 3.182347 10.375314 6.761199 16 C 4.757112 6.436858 1.302949 8.885069 6.015986 17 C 6.083863 8.071701 2.305145 7.760271 7.401942 18 C 5.280915 7.384749 1.379661 6.862062 6.587986 19 C 8.206828 10.361222 6.482086 1.159859 9.080492 20 C 5.645568 7.873026 2.463329 5.387468 6.876432 21 C 6.530606 8.781632 3.726343 4.831201 7.723545 22 C 7.238007 9.493453 4.871051 3.508688 8.325235 23 C 7.162018 9.377517 5.079559 2.595296 8.154885 24 C 6.362420 8.529588 4.247559 3.509289 7.353025 25 C 5.553152 7.738381 2.868498 4.832040 6.673410 26 C 3.993144 4.275917 4.420582 11.308321 4.589800 27 C 4.333138 4.331891 5.187444 11.482060 4.665139 28 C 5.394890 4.861459 6.538514 12.796564 5.475994 29 C 6.088728 5.318880 7.208842 13.881575 6.153446 30 C 5.852626 5.269496 6.681914 13.747394 6.096286 31 C 4.873312 4.766622 5.351230 12.526041 5.363165 32 H 2.099291 2.151368 6.393614 9.637914 1.080837 33 H 3.231561 2.148731 6.123947 12.220164 3.147822 34 H 3.266466 5.015718 1.926261 8.129293 4.389259 35 H 5.106465 6.101093 3.316508 10.930767 6.141720 36 H 6.955638 8.969558 3.347923 7.718635 8.262855 37 H 6.896022 9.101262 4.065807 5.634861 8.114141 38 H 8.056488 10.295714 5.827871 3.491290 9.113741 39 H 6.623477 8.677781 4.887672 3.492314 7.492019 40 H 5.165306 7.235812 2.525488 5.645564 6.256095 41 H 4.125919 4.411555 4.937680 10.681069 4.472368 42 H 7.024747 6.025613 8.283553 14.884067 6.961099 43 H 6.651680 5.946792 7.440708 14.657122 6.869725 44 H 3.262662 3.968808 4.036878 10.875134 4.124924 45 H 2.522451 4.196090 2.737341 9.113472 3.756070 46 H 5.645120 6.910055 3.002216 9.651612 6.643081 47 H 6.656296 7.875452 3.486678 10.576518 7.732307 48 H 6.074623 6.860975 4.184834 11.331556 6.938757 11 12 13 14 15 11 C 0.000000 12 C 2.522696 0.000000 13 C 3.346027 1.553553 0.000000 14 C 4.760573 2.549293 1.563838 0.000000 15 C 5.839133 3.921334 2.560257 1.535521 0.000000 16 C 5.443044 2.968066 2.521215 1.506478 2.487522 17 C 7.220748 4.774879 4.810206 3.917135 4.684002 18 C 6.668168 4.355179 4.256192 3.668892 4.359745 19 C 10.329872 8.891773 8.888909 8.909405 9.277247 20 C 7.372182 5.318623 5.261151 4.931399 5.495191 21 C 8.340748 6.338506 6.491832 6.137540 6.787185 22 C 9.211577 7.410094 7.553887 7.334019 7.902632 23 C 9.215063 7.603495 7.587619 7.528117 7.942658 24 C 8.348011 6.779778 6.569648 6.589204 6.879357 25 C 7.383857 5.594590 5.322096 5.229830 5.568262 26 C 3.218294 2.512391 1.526209 2.538086 3.003496 27 C 3.605665 3.567711 2.533132 3.629250 3.682312 28 C 4.237271 4.702475 3.806428 4.778960 4.684987 29 C 4.539532 5.064318 4.351002 5.133796 5.126157 30 C 4.232441 4.383372 3.849059 4.427611 4.658844 31 C 3.575537 3.107867 2.562989 3.125075 3.625040 32 H 3.131891 4.461682 5.200937 6.636407 7.615734 33 H 1.080472 2.854923 3.538892 4.813015 5.838178 34 H 4.374595 2.655228 1.924533 2.488127 3.075934 35 H 4.872828 2.750096 2.166482 1.092112 2.154504 36 H 8.144727 5.732895 5.869231 4.953801 5.683900 37 H 8.578859 6.487798 6.781051 6.303470 7.067137 38 H 10.039220 8.262389 8.510258 8.263400 8.883033 39 H 8.601616 7.243034 6.914369 7.064456 7.216432 40 H 6.851472 5.129152 4.619211 4.608392 4.789595 41 H 3.912675 3.807797 2.725386 3.871159 3.833150 42 H 5.363004 6.108892 5.433855 6.185453 6.094028 43 H 4.887266 5.066448 4.698346 5.102189 5.371884 44 H 2.733718 1.090366 2.190339 2.807949 4.226865 45 H 3.309065 1.090316 2.180507 2.761888 4.198647 46 H 6.023367 4.220508 2.781780 2.169504 1.092032 47 H 6.795316 4.715408 3.510897 2.171534 1.092346 48 H 5.800382 4.242346 2.824798 2.173975 1.092275 16 17 18 19 20 16 C 0.000000 17 C 2.431301 0.000000 18 C 2.226563 1.365991 0.000000 19 C 7.734924 6.613665 5.702207 0.000000 20 C 3.596579 2.537518 1.474679 4.227609 0.000000 21 C 4.716947 3.034796 2.503548 3.719576 1.400248 22 C 5.972934 4.411646 3.775467 2.453530 2.420883 23 C 6.316463 5.202728 4.266777 1.435438 2.792172 24 C 5.538490 4.939343 3.764802 2.453823 2.421010 25 C 4.155875 3.756630 2.486858 3.720133 1.399863 26 C 3.866629 6.243111 5.748575 10.259030 6.749637 27 C 4.882205 7.240918 6.555034 10.498621 7.364191 28 C 6.137885 8.534785 7.909078 11.834489 8.745719 29 C 6.585724 8.991384 8.551371 12.879973 9.539342 30 C 5.874167 8.214078 7.955335 12.694259 9.079949 31 C 4.527763 6.848253 6.598204 11.451498 7.747344 32 H 6.812121 8.021289 7.118918 8.896015 7.198786 33 H 5.697787 7.609089 7.193374 11.234965 8.049679 34 H 2.453091 4.195369 3.175595 7.072157 3.772411 35 H 2.120055 4.267302 4.329118 9.790095 5.699092 36 H 3.489699 1.079777 2.208778 6.611395 2.940079 37 H 4.822900 2.753601 2.729221 4.584728 2.161133 38 H 6.859538 5.077151 4.648618 2.675330 3.403676 39 H 6.179929 5.875676 4.633383 2.675799 3.403978 40 H 3.778653 4.023008 2.686512 4.593635 2.150936 41 H 4.904124 7.143524 6.283592 9.740727 6.905689 42 H 7.650917 10.059196 9.629217 13.898634 10.611246 43 H 6.517761 8.773138 8.654847 13.585989 9.854535 44 H 3.356387 5.095726 4.951239 9.788021 6.059475 45 H 2.579453 3.930830 3.508940 8.030014 4.423288 46 H 2.771776 4.805781 4.202442 8.590618 5.102921 47 H 2.697464 4.501126 4.416848 9.468639 5.611835 48 H 3.440352 5.716496 5.412545 10.249776 6.538542 21 22 23 24 25 21 C 0.000000 22 C 1.385604 0.000000 23 C 2.407636 1.399686 0.000000 24 C 2.789233 2.426704 1.399148 0.000000 25 C 2.414394 2.789161 2.407577 1.386119 0.000000 26 C 8.005928 9.042533 8.998232 7.904935 6.702730 27 C 8.679023 9.581329 9.337906 8.132111 7.056906 28 C 10.062225 10.964637 10.698435 9.472499 8.421706 29 C 10.818384 11.820483 11.681154 10.510684 9.378394 30 C 10.293805 11.396446 11.419706 10.343338 9.121427 31 C 8.937308 10.064383 10.147817 9.122078 7.867764 32 H 7.957038 8.390687 8.114938 7.366050 6.877749 33 H 9.046833 10.005207 10.067563 9.182804 8.135344 34 H 5.091804 5.978467 5.818431 4.709338 3.526944 35 H 6.793387 8.061486 8.385748 7.534708 6.162457 36 H 2.942672 4.262008 5.272414 5.281499 4.281303 37 H 1.084398 2.133405 3.385692 3.873395 3.401976 38 H 2.146852 1.083860 2.157571 3.408478 3.872995 39 H 3.873206 3.408588 2.157022 1.083980 2.147633 40 H 3.395686 3.872713 3.390760 2.142444 1.083570 41 H 8.239209 9.026587 8.651226 7.392687 6.419320 42 H 11.896388 12.887341 12.720008 11.529893 10.419531 43 H 11.021388 12.176200 12.282817 11.252789 9.998140 44 H 6.996807 8.149171 8.469534 7.717604 6.493428 45 H 5.341628 6.429112 6.724679 6.024287 4.851513 46 H 6.461654 7.448812 7.319206 6.159540 4.928057 47 H 6.817156 7.974733 8.117631 7.145144 5.828781 48 H 7.844166 8.946308 8.938153 7.824752 6.542672 26 27 28 29 30 26 C 0.000000 27 C 1.393740 0.000000 28 C 2.405785 1.385311 0.000000 29 C 2.825195 2.428899 1.384946 0.000000 30 C 2.443013 2.785971 2.380739 1.390397 0.000000 31 C 1.394883 2.378964 2.720503 2.394060 1.384306 32 H 5.559950 5.492952 6.270446 7.037857 7.091311 33 H 3.049736 3.543340 3.918098 3.899662 3.445940 34 H 3.196768 3.609130 4.993477 5.876969 5.634930 35 H 2.758423 4.040124 4.998664 5.055709 4.099474 36 H 7.296762 8.316110 9.604943 10.031173 9.209389 37 H 8.304574 9.118378 10.487199 11.128978 10.480070 38 H 10.013855 10.597464 11.981650 12.807364 12.337607 39 H 8.132009 8.174752 9.462093 10.593081 10.567358 40 H 5.898312 6.137696 7.480767 8.486355 8.320407 41 H 2.146027 1.081636 2.146003 3.402902 3.867501 42 H 3.908174 3.404868 2.147682 1.083161 2.162229 43 H 3.410119 3.868866 3.377276 2.162213 1.083387 44 H 2.752596 3.992800 4.928339 4.987586 4.058932 45 H 3.461332 4.469104 5.690017 6.121583 5.430924 46 H 3.332417 3.678464 4.770730 5.476175 5.248328 47 H 4.010134 4.742968 5.666700 5.989893 5.425444 48 H 2.668677 3.205797 3.956612 4.270879 3.875565 31 32 33 34 35 31 C 0.000000 32 H 6.400043 0.000000 33 H 2.983910 4.162704 0.000000 34 H 4.434772 5.025095 4.939619 0.000000 35 H 2.823827 7.125671 4.718047 3.490970 0.000000 36 H 7.845912 8.835387 8.537940 5.235600 5.212369 37 H 9.101413 8.414773 9.218464 5.622272 6.806271 38 H 10.990908 9.137164 10.836947 6.999186 8.928256 39 H 9.422564 7.413929 9.462978 4.995962 8.072202 40 H 7.124754 6.524809 7.563129 2.752400 5.623867 41 H 3.367021 5.154835 4.126284 3.169532 4.522617 42 H 3.386791 7.796286 4.661644 6.930383 6.062999 43 H 2.135599 7.883862 3.961826 6.556502 4.572177 44 H 2.821595 5.160980 2.696252 3.633630 2.562710 45 H 4.113808 4.605352 3.796747 2.539787 3.070295 46 H 4.258963 7.389812 6.180105 2.647959 3.061399 47 H 4.432606 8.586489 6.758200 3.889186 2.512476 48 H 3.076703 7.833336 5.640689 3.742911 2.474042 36 37 38 39 40 36 H 0.000000 37 H 2.336678 0.000000 38 H 4.726939 2.457390 0.000000 39 H 6.291853 4.957334 4.303465 0.000000 40 H 4.747474 4.298097 4.956556 2.472110 0.000000 41 H 8.219261 8.790072 10.065033 7.332839 5.455405 42 H 11.095102 12.212048 13.878727 11.571525 9.507790 43 H 9.719399 11.123954 13.085593 11.529204 9.238644 44 H 5.985837 7.000162 8.945369 8.242300 6.075883 45 H 4.836372 5.447285 7.241126 6.598848 4.561214 46 H 5.816623 6.899136 8.475748 6.380797 4.040718 47 H 5.393070 7.007567 8.908552 7.556151 5.157965 48 H 6.714303 8.125877 9.936809 8.085780 5.700239 41 42 43 44 45 41 H 0.000000 42 H 4.287890 0.000000 43 H 4.950480 2.518502 0.000000 44 H 4.475610 5.984531 4.538730 0.000000 45 H 4.538462 7.176745 6.087473 1.771953 0.000000 46 H 3.518077 6.436058 6.082762 4.762085 4.411282 47 H 4.911862 6.909351 6.005871 4.906919 4.853023 48 H 3.563806 5.172125 4.573781 4.424111 4.756208 46 47 48 46 H 0.000000 47 H 1.775966 0.000000 48 H 1.774636 1.771165 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2319142 0.0729735 0.0655467 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.4804836662 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4380272431 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-13308.chk" B after Tr= 0.000037 -0.000004 -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= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 6.11D-15 for 3657. Iteration 1 A*A^-1 deviation from orthogonality is 2.60D-15 for 3431 1990. Iteration 1 A^-1*A deviation from unit magnitude is 6.33D-15 for 3657. Iteration 1 A^-1*A deviation from orthogonality is 2.69D-15 for 3653 3475. Error on total polarization charges = 0.01037 SCF Done: E(RwB97XD) = -1794.99735037 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 -0.000002735 -0.000000253 0.000001660 2 9 0.000001422 0.000000574 0.000001290 3 9 -0.000001179 -0.000002009 -0.000002417 4 8 -0.000003976 -0.000004002 0.000009621 5 7 0.000006009 -0.000005576 -0.000001613 6 7 -0.000004621 0.000003264 -0.000000579 7 7 0.000005442 -0.000000474 0.000000449 8 7 -0.000001187 -0.000004085 0.000010937 9 7 -0.000001050 -0.000002593 -0.000000951 10 6 0.000004241 -0.000003610 -0.000001058 11 6 -0.000000840 -0.000000369 0.000006721 12 6 -0.000000883 -0.000001032 0.000002088 13 6 0.000000684 0.000002630 -0.000001512 14 6 0.000002046 -0.000001234 -0.000000960 15 6 -0.000001019 0.000004284 0.000003599 16 6 0.000003389 0.000008368 -0.000001413 17 6 0.000000124 0.000002306 0.000003306 18 6 0.000002348 -0.000001965 -0.000009814 19 6 0.000003718 -0.000003572 -0.000006866 20 6 -0.000001098 -0.000000581 0.000000204 21 6 0.000000734 0.000000867 0.000000378 22 6 -0.000001957 0.000001507 -0.000002942 23 6 -0.000002585 -0.000001442 -0.000002715 24 6 0.000002231 -0.000002605 0.000003523 25 6 -0.000002766 -0.000000275 -0.000001373 26 6 -0.000004085 0.000001702 0.000001682 27 6 0.000003850 0.000000002 -0.000005902 28 6 -0.000000590 0.000000556 0.000004754 29 6 -0.000002228 0.000001557 -0.000002390 30 6 0.000001105 0.000001565 -0.000001166 31 6 -0.000000443 0.000002778 0.000001482 32 1 0.000002925 -0.000002818 -0.000002211 33 1 -0.000000467 -0.000000237 -0.000002567 34 1 0.000001418 0.000001174 -0.000006974 35 1 -0.000000370 0.000001605 0.000001572 36 1 0.000001160 0.000001733 0.000003148 37 1 0.000000187 -0.000000801 0.000000320 38 1 0.000000054 -0.000000952 0.000000888 39 1 -0.000000390 -0.000003067 -0.000001817 40 1 -0.000000615 -0.000000807 0.000000008 41 1 -0.000001863 0.000000336 -0.000001796 42 1 -0.000001405 0.000001414 0.000000096 43 1 0.000000357 0.000001243 0.000000726 44 1 -0.000000688 0.000000823 0.000001039 45 1 0.000003073 0.000002654 0.000000683 46 1 -0.000002337 -0.000000011 -0.000000945 47 1 -0.000002727 0.000000842 0.000000765 48 1 -0.000002415 0.000000585 -0.000000957 ------------------------------------------------------------------- Cartesian Forces: Max 0.000010937 RMS 0.000002890 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000007786 RMS 0.000001621 Search for a local minimum. Step number 179 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 DE= 2.22D-09 DEPred=-4.19D-11 R=-5.29D+01 Trust test=-5.29D+01 RLast= 4.22D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 0 -1 0 0 -1 -1 0 0 0 -1 0 0 0 -1 0 ITU= 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 0 0 -1 -1 ITU= 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 -1 0 0 -1 -1 0 0 -1 ITU= 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 0 ITU= 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 -1 -1 0 -1 -1 0 -1 Eigenvalues --- 0.00009 0.00301 0.00332 0.00456 0.00550 Eigenvalues --- 0.00694 0.00834 0.00987 0.01403 0.01552 Eigenvalues --- 0.01623 0.01708 0.01838 0.01898 0.01942 Eigenvalues --- 0.01970 0.02004 0.02069 0.02094 0.02179 Eigenvalues --- 0.02187 0.02201 0.02215 0.02271 0.02301 Eigenvalues --- 0.02372 0.02476 0.02592 0.02673 0.02822 Eigenvalues --- 0.02985 0.03484 0.03717 0.04289 0.04386 Eigenvalues --- 0.04791 0.04796 0.04947 0.05264 0.05374 Eigenvalues --- 0.05606 0.05798 0.06391 0.06966 0.07156 Eigenvalues --- 0.07972 0.08216 0.08491 0.08953 0.10293 Eigenvalues --- 0.11747 0.12542 0.13398 0.13868 0.14010 Eigenvalues --- 0.14065 0.14799 0.14920 0.15334 0.15491 Eigenvalues --- 0.15713 0.15888 0.15946 0.16048 0.16287 Eigenvalues --- 0.16837 0.18036 0.18660 0.18973 0.19143 Eigenvalues --- 0.19955 0.20935 0.21308 0.21730 0.21865 Eigenvalues --- 0.22272 0.22300 0.23312 0.23837 0.24023 Eigenvalues --- 0.24585 0.24825 0.25748 0.26634 0.27366 Eigenvalues --- 0.28691 0.29150 0.29474 0.29800 0.30353 Eigenvalues --- 0.31445 0.32010 0.33046 0.34103 0.34366 Eigenvalues --- 0.34377 0.34518 0.34811 0.35149 0.35300 Eigenvalues --- 0.35456 0.35486 0.35541 0.35630 0.35791 Eigenvalues --- 0.36024 0.36074 0.36478 0.37081 0.37259 Eigenvalues --- 0.37443 0.38003 0.38274 0.39161 0.40320 Eigenvalues --- 0.41900 0.42705 0.42960 0.43843 0.44411 Eigenvalues --- 0.45309 0.45586 0.46823 0.47497 0.48241 Eigenvalues --- 0.48343 0.48889 0.49338 0.49616 0.50556 Eigenvalues --- 0.51652 0.52380 0.53001 0.54607 0.58863 Eigenvalues --- 0.60516 0.64765 1.26728 Eigenvalue 1 is 9.47D-05 Eigenvector: D55 D56 D54 D61 D62 1 -0.23254 -0.23159 -0.22569 -0.21571 -0.21476 D58 D59 D60 D57 D50 1 -0.21079 -0.20985 -0.20886 -0.20395 -0.17652 En-DIIS/RFO-DIIS IScMMF= 0 using points: 179 178 177 176 175 RFO step: Lambda=-1.35519022D-09. DidBck=T Rises=F RFO-DIIS coefs: 0.00673 0.24767 0.69394 0.07786 -0.02620 Iteration 1 RMS(Cart)= 0.00005576 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27538 0.00000 0.00002 0.00000 0.00002 3.27539 R2 3.24657 0.00000 0.00000 0.00000 0.00000 3.24657 R3 2.55986 0.00000 0.00000 0.00000 0.00000 2.55986 R4 2.54146 0.00000 0.00000 0.00000 0.00000 2.54146 R5 2.65406 0.00000 0.00000 0.00000 0.00000 2.65406 R6 1.84112 -0.00001 -0.00001 0.00000 -0.00002 1.84110 R7 2.55560 0.00000 -0.00001 0.00000 -0.00001 2.55558 R8 2.54013 0.00000 -0.00001 0.00000 -0.00001 2.54013 R9 2.73568 0.00000 0.00000 0.00000 0.00000 2.73568 R10 2.49454 0.00000 0.00000 0.00000 0.00000 2.49454 R11 2.56897 0.00000 0.00000 0.00000 0.00000 2.56897 R12 2.49729 0.00000 0.00001 0.00000 0.00001 2.49730 R13 2.46222 0.00000 0.00000 0.00000 0.00000 2.46222 R14 2.60718 -0.00001 -0.00002 0.00000 -0.00002 2.60716 R15 2.19182 0.00000 0.00000 0.00000 0.00000 2.19182 R16 2.04249 0.00000 0.00000 0.00000 0.00000 2.04249 R17 2.04180 0.00000 0.00001 0.00000 0.00001 2.04181 R18 2.93579 0.00000 0.00000 0.00000 0.00000 2.93579 R19 2.06049 0.00000 0.00000 0.00000 0.00000 2.06050 R20 2.06040 0.00000 0.00000 0.00000 0.00000 2.06040 R21 2.95523 0.00000 0.00000 0.00000 0.00000 2.95522 R22 2.88412 0.00001 0.00001 0.00000 0.00001 2.88413 R23 2.90171 0.00000 -0.00001 0.00000 -0.00001 2.90171 R24 2.84683 0.00000 0.00000 0.00000 0.00000 2.84683 R25 2.06379 0.00000 0.00000 0.00000 0.00000 2.06379 R26 2.06364 0.00000 0.00000 0.00000 0.00000 2.06364 R27 2.06424 0.00000 0.00000 0.00000 0.00000 2.06424 R28 2.06410 0.00000 0.00000 0.00000 0.00000 2.06410 R29 2.58135 0.00000 0.00000 0.00000 0.00000 2.58135 R30 2.04048 0.00000 0.00000 0.00000 0.00000 2.04049 R31 2.78674 0.00000 0.00000 0.00000 0.00000 2.78674 R32 2.71258 0.00000 0.00000 0.00000 0.00000 2.71258 R33 2.64609 0.00000 0.00000 0.00000 0.00000 2.64609 R34 2.64536 0.00000 0.00000 0.00000 0.00000 2.64535 R35 2.61841 0.00000 0.00000 0.00000 0.00000 2.61841 R36 2.04922 0.00000 0.00000 0.00000 0.00000 2.04922 R37 2.64502 0.00000 0.00001 0.00000 0.00001 2.64503 R38 2.04820 0.00000 0.00000 0.00000 0.00000 2.04820 R39 2.64401 0.00000 -0.00001 0.00000 -0.00001 2.64400 R40 2.61938 0.00000 0.00000 0.00000 0.00000 2.61939 R41 2.04843 0.00000 0.00000 0.00000 0.00000 2.04843 R42 2.04765 0.00000 0.00000 0.00000 0.00000 2.04765 R43 2.63379 0.00001 0.00002 0.00000 0.00002 2.63380 R44 2.63595 0.00000 0.00000 0.00000 0.00000 2.63595 R45 2.61786 0.00000 -0.00001 0.00000 -0.00001 2.61785 R46 2.04400 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61717 0.00000 0.00001 0.00000 0.00001 2.61717 R48 2.62747 0.00000 0.00000 0.00000 0.00000 2.62746 R49 2.04688 0.00000 0.00000 0.00000 0.00000 2.04688 R50 2.61596 0.00000 0.00001 0.00000 0.00001 2.61597 R51 2.04730 0.00000 0.00000 0.00000 0.00000 2.04730 A1 1.56332 0.00000 0.00000 0.00000 0.00000 1.56332 A2 1.86061 0.00000 0.00002 0.00000 0.00002 1.86063 A3 1.91279 0.00000 0.00000 0.00000 0.00000 1.91280 A4 2.11298 0.00000 -0.00001 0.00000 -0.00001 2.11298 A5 2.25553 0.00000 0.00000 0.00000 0.00000 2.25553 A6 1.78837 0.00000 0.00000 0.00000 0.00000 1.78838 A7 1.78572 0.00000 0.00000 0.00000 0.00000 1.78572 A8 1.95766 0.00000 0.00001 0.00000 0.00001 1.95767 A9 2.00894 0.00000 0.00000 0.00000 0.00000 2.00893 A10 2.12276 0.00000 0.00001 0.00000 0.00001 2.12277 A11 2.15146 0.00000 0.00000 0.00000 0.00000 2.15146 A12 1.92894 0.00000 0.00000 0.00000 0.00000 1.92894 A13 2.14437 0.00000 -0.00001 0.00000 -0.00001 2.14437 A14 2.20984 0.00000 0.00001 0.00000 0.00001 2.20985 A15 1.95451 0.00000 -0.00001 0.00000 -0.00001 1.95449 A16 1.90063 0.00000 0.00002 0.00000 0.00002 1.90065 A17 1.86030 0.00000 -0.00002 0.00000 -0.00002 1.86028 A18 1.93133 0.00000 0.00000 0.00000 0.00000 1.93134 A19 1.91786 0.00000 0.00001 0.00000 0.00001 1.91787 A20 1.89709 0.00000 0.00000 0.00000 0.00000 1.89709 A21 1.91354 0.00000 0.00000 0.00000 0.00000 1.91354 A22 1.92946 0.00000 -0.00001 0.00000 -0.00001 1.92945 A23 1.86963 0.00000 0.00001 0.00000 0.00001 1.86964 A24 1.91503 0.00000 -0.00002 0.00000 -0.00002 1.91501 A25 1.90808 0.00000 0.00001 0.00000 0.00001 1.90809 A26 1.92753 0.00000 0.00001 0.00000 0.00001 1.92754 A27 1.94410 0.00000 0.00002 0.00000 0.00002 1.94412 A28 1.92663 0.00000 0.00000 0.00000 0.00000 1.92663 A29 1.88490 0.00000 0.00000 0.00000 0.00000 1.88490 A30 1.91484 0.00000 0.00000 0.00000 0.00000 1.91483 A31 1.90223 0.00000 0.00000 0.00000 0.00000 1.90223 A32 1.88996 0.00000 -0.00001 0.00000 -0.00001 1.88995 A33 1.92284 0.00000 0.00001 0.00000 0.00001 1.92285 A34 1.92531 0.00000 0.00000 0.00000 0.00000 1.92531 A35 1.92876 0.00000 0.00001 0.00000 0.00001 1.92877 A36 1.89868 0.00000 -0.00001 0.00000 -0.00001 1.89867 A37 1.89668 0.00000 -0.00001 0.00000 -0.00001 1.89667 A38 1.89084 0.00000 -0.00001 0.00000 -0.00001 1.89083 A39 1.98478 0.00000 -0.00001 0.00000 -0.00001 1.98477 A40 2.14638 0.00000 0.00000 0.00000 0.00000 2.14638 A41 2.15192 0.00000 0.00001 0.00000 0.00001 2.15193 A42 1.92596 0.00000 -0.00001 0.00000 -0.00001 1.92595 A43 2.10972 0.00000 0.00001 0.00000 0.00001 2.10973 A44 2.24729 0.00000 -0.00001 0.00000 -0.00001 2.24729 A45 1.99294 0.00000 0.00001 0.00000 0.00001 1.99295 A46 2.08175 0.00000 0.00000 0.00000 0.00000 2.08175 A47 2.20845 0.00000 -0.00001 0.00000 -0.00001 2.20844 A48 2.11336 0.00000 0.00000 0.00000 0.00000 2.11336 A49 2.09043 0.00000 0.00000 0.00000 0.00000 2.09043 A50 2.07939 0.00000 0.00000 0.00000 0.00000 2.07939 A51 2.10631 0.00000 0.00000 0.00000 0.00000 2.10631 A52 2.10028 0.00000 0.00000 0.00000 0.00000 2.10029 A53 2.07645 0.00000 0.00000 0.00000 0.00000 2.07645 A54 2.08794 0.00000 0.00000 0.00000 0.00000 2.08794 A55 2.09922 0.00000 0.00000 0.00000 0.00000 2.09921 A56 2.09599 0.00000 0.00000 0.00000 0.00000 2.09599 A57 2.09182 0.00000 0.00002 0.00000 0.00003 2.09185 A58 2.09289 -0.00001 -0.00003 0.00000 -0.00003 2.09286 A59 2.09846 0.00000 0.00001 0.00000 0.00001 2.09847 A60 2.08789 0.00000 0.00000 0.00000 0.00000 2.08788 A61 2.09571 0.00000 0.00000 0.00000 0.00000 2.09572 A62 2.09958 0.00000 0.00000 0.00000 0.00000 2.09958 A63 2.10633 0.00000 0.00000 0.00000 0.00000 2.10633 A64 2.08526 0.00000 0.00000 0.00000 0.00000 2.08526 A65 2.09158 0.00000 0.00000 0.00000 0.00000 2.09157 A66 2.09923 0.00000 0.00001 0.00000 0.00001 2.09924 A67 2.13976 0.00000 0.00000 0.00000 0.00000 2.13976 A68 2.04378 0.00000 -0.00001 0.00000 -0.00001 2.04377 A69 2.09303 0.00000 0.00000 0.00000 0.00000 2.09304 A70 2.08884 0.00000 0.00000 0.00000 0.00000 2.08884 A71 2.10131 0.00000 -0.00001 0.00000 -0.00001 2.10130 A72 2.06891 0.00000 0.00000 0.00000 0.00000 2.06891 A73 2.07604 0.00000 0.00000 0.00000 0.00000 2.07603 A74 2.13824 0.00000 0.00000 0.00000 0.00000 2.13824 A75 2.06202 0.00000 -0.00001 0.00000 -0.00001 2.06201 A76 2.10254 0.00000 0.00001 0.00000 0.00001 2.10255 A77 2.11863 0.00000 0.00000 0.00000 0.00000 2.11863 A78 2.08163 0.00000 0.00001 0.00000 0.00001 2.08163 A79 2.11829 0.00000 -0.00001 0.00000 -0.00001 2.11828 A80 2.08327 0.00000 0.00000 0.00000 0.00000 2.08327 A81 2.08378 0.00000 -0.00001 0.00000 -0.00001 2.08377 A82 2.05169 0.00000 0.00000 0.00000 0.00000 2.05169 A83 2.14767 0.00000 0.00000 0.00000 0.00000 2.14768 A84 3.14152 0.00000 -0.00003 0.00000 -0.00002 3.14150 A85 3.14190 0.00000 0.00000 0.00000 -0.00001 3.14189 D1 0.00022 0.00000 0.00003 0.00000 0.00003 0.00026 D2 3.12765 0.00000 -0.00004 0.00000 -0.00004 3.12762 D3 0.00810 0.00000 -0.00003 0.00000 -0.00003 0.00807 D4 -3.11304 0.00000 -0.00005 0.00000 -0.00005 -3.11309 D5 1.26428 0.00000 0.00007 0.00000 0.00007 1.26435 D6 -0.84919 0.00000 0.00010 0.00000 0.00010 -0.84909 D7 -2.95021 0.00000 0.00009 0.00000 0.00009 -2.95012 D8 0.00512 0.00000 -0.00004 0.00000 -0.00004 0.00508 D9 3.08668 0.00000 -0.00002 0.00000 -0.00002 3.08666 D10 -0.00613 0.00000 0.00004 0.00000 0.00004 -0.00609 D11 -3.14014 0.00000 -0.00002 0.00000 -0.00002 -3.14016 D12 -3.08132 0.00000 0.00001 0.00000 0.00001 -3.08131 D13 0.06785 0.00000 -0.00004 0.00000 -0.00004 0.06781 D14 -1.58266 0.00000 0.00000 0.00000 -0.00001 -1.58267 D15 2.55890 0.00000 -0.00001 0.00000 -0.00001 2.55889 D16 0.51519 0.00000 -0.00001 0.00000 -0.00001 0.51518 D17 1.48589 0.00000 0.00002 0.00000 0.00002 1.48591 D18 -0.65573 0.00000 0.00002 0.00000 0.00002 -0.65571 D19 -2.69944 0.00000 0.00002 0.00000 0.00002 -2.69942 D20 -0.00265 0.00000 0.00003 0.00000 0.00003 -0.00262 D21 3.13196 0.00000 0.00004 0.00000 0.00004 3.13199 D22 -0.00085 0.00000 -0.00001 0.00000 -0.00001 -0.00086 D23 -3.13533 0.00000 -0.00002 0.00000 -0.00002 -3.13534 D24 0.00414 0.00000 -0.00002 0.00000 -0.00002 0.00412 D25 3.13780 0.00000 0.00004 0.00000 0.00004 3.13784 D26 -0.00850 0.00000 -0.00002 0.00000 -0.00002 -0.00853 D27 -3.13588 0.00000 0.00004 0.00000 0.00005 -3.13583 D28 0.01515 0.00000 0.00000 0.00000 0.00000 0.01515 D29 -3.13636 0.00000 0.00006 0.00000 0.00006 -3.13630 D30 0.95263 0.00000 0.00001 0.00000 0.00002 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0.00000 0.00000 0.00000 -3.13850 D50 2.04341 0.00000 0.00003 0.00000 0.00003 2.04344 D51 -1.06626 0.00000 0.00001 0.00000 0.00001 -1.06626 D52 -2.13107 0.00000 0.00002 0.00000 0.00003 -2.13105 D53 1.04244 0.00000 0.00000 0.00000 0.00000 1.04244 D54 1.00710 0.00000 -0.00006 0.00001 -0.00006 1.00704 D55 3.10358 0.00000 -0.00007 0.00001 -0.00006 3.10351 D56 -1.08909 0.00000 -0.00007 0.00001 -0.00007 -1.08916 D57 -1.13148 0.00000 -0.00007 0.00001 -0.00007 -1.13155 D58 0.96500 0.00000 -0.00008 0.00001 -0.00007 0.96493 D59 3.05551 0.00000 -0.00008 0.00001 -0.00007 3.05544 D60 3.08506 0.00000 -0.00006 0.00001 -0.00005 3.08501 D61 -1.10165 0.00000 -0.00006 0.00001 -0.00005 -1.10171 D62 0.98887 0.00000 -0.00007 0.00001 -0.00006 0.98881 D63 2.36971 0.00000 -0.00003 0.00000 -0.00003 2.36968 D64 -0.78740 0.00000 -0.00011 0.00000 -0.00010 -0.78750 D65 -1.76456 0.00000 -0.00001 0.00001 -0.00001 -1.76457 D66 1.36152 0.00000 -0.00009 0.00000 -0.00008 1.36144 D67 0.30967 0.00000 -0.00002 0.00001 -0.00002 0.30965 D68 -2.84744 0.00000 -0.00010 0.00000 -0.00009 -2.84753 D69 -0.01468 0.00000 0.00003 0.00000 0.00003 -0.01466 D70 3.13768 0.00000 -0.00004 0.00000 -0.00004 3.13764 D71 3.10440 0.00000 0.00005 0.00000 0.00005 3.10445 D72 -0.02642 0.00000 -0.00002 0.00001 -0.00002 -0.02644 D73 2.83198 0.00000 0.00000 0.00001 0.00001 2.83199 D74 -0.30743 0.00000 0.00003 0.00001 0.00004 -0.30739 D75 -0.32088 0.00000 0.00007 0.00001 0.00008 -0.32080 D76 2.82290 0.00000 0.00010 0.00001 0.00011 2.82301 D77 3.13255 0.00000 0.00004 0.00000 0.00004 3.13258 D78 -0.02760 0.00000 0.00006 0.00000 0.00005 -0.02755 D79 -0.01122 0.00000 0.00001 0.00000 0.00001 -0.01121 D80 3.11182 0.00000 0.00003 0.00000 0.00003 3.11185 D81 -3.13619 0.00000 -0.00003 0.00000 -0.00003 -3.13622 D82 -0.00112 0.00000 -0.00002 0.00000 -0.00002 -0.00114 D83 0.00754 0.00000 -0.00001 0.00000 0.00000 0.00754 D84 -3.14057 0.00000 0.00001 0.00000 0.00001 -3.14057 D85 0.00729 0.00000 -0.00001 0.00000 -0.00001 0.00728 D86 3.13921 0.00000 0.00000 0.00000 0.00000 3.13921 D87 -3.11600 0.00000 -0.00002 0.00000 -0.00003 -3.11603 D88 0.01592 0.00000 -0.00002 0.00000 -0.00002 0.01590 D89 3.13799 0.00000 -0.00001 0.00000 -0.00001 3.13798 D90 0.00040 0.00000 0.00000 0.00000 0.00000 0.00040 D91 0.00605 0.00000 -0.00002 0.00000 -0.00002 0.00603 D92 -3.13154 0.00000 0.00000 0.00000 0.00000 -3.13155 D93 3.14158 0.00000 0.00002 0.00000 0.00002 -3.14159 D94 0.00315 0.00000 0.00002 0.00000 0.00002 0.00317 D95 -0.00402 0.00000 0.00000 0.00000 0.00000 -0.00402 D96 3.14073 0.00000 0.00001 0.00000 0.00001 3.14074 D97 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00002 D98 -3.13506 0.00000 -0.00002 0.00000 -0.00002 -3.13507 D99 3.13841 0.00000 -0.00001 0.00000 -0.00001 3.13841 D100 0.00337 0.00000 -0.00002 0.00000 -0.00002 0.00335 D101 -3.10962 0.00000 -0.00003 0.00000 -0.00004 -3.10966 D102 0.02721 0.00000 -0.00001 0.00000 -0.00002 0.02720 D103 0.00177 0.00000 -0.00001 0.00000 -0.00001 0.00176 D104 3.13860 0.00000 0.00001 0.00000 0.00001 3.13861 D105 -0.02216 0.00000 0.00001 0.00000 0.00001 -0.02214 D106 3.10868 0.00000 0.00003 0.00000 0.00004 3.10872 D107 -3.13278 0.00000 -0.00001 0.00000 -0.00001 -3.13280 D108 -0.00194 0.00000 0.00001 0.00000 0.00001 -0.00193 D109 3.13913 0.00000 0.00004 0.00000 0.00004 3.13917 D110 -0.00043 0.00000 0.00000 0.00000 0.00000 -0.00043 D111 0.00233 0.00000 0.00002 0.00000 0.00002 0.00235 D112 -3.13723 0.00000 -0.00002 0.00000 -0.00001 -3.13725 D113 -3.14039 0.00000 -0.00003 0.00000 -0.00003 -3.14042 D114 0.00065 0.00000 -0.00003 0.00000 -0.00003 0.00062 D115 -0.00083 0.00000 0.00000 0.00000 0.00000 -0.00083 D116 3.14021 0.00000 0.00001 0.00000 0.00000 3.14022 D117 0.00069 0.00000 0.00000 0.00000 0.00000 0.00069 D118 3.14115 0.00000 0.00001 0.00000 0.00001 3.14116 D119 -3.14035 0.00000 -0.00001 0.00000 -0.00001 -3.14035 D120 0.00011 0.00000 0.00001 0.00000 0.00001 0.00012 D121 3.13174 0.00000 0.00002 0.00000 0.00002 3.13176 D122 0.00072 0.00000 0.00000 0.00000 0.00000 0.00071 D123 -0.00874 0.00000 0.00000 0.00000 0.00000 -0.00873 D124 -3.13976 0.00000 -0.00002 0.00000 -0.00002 -3.13978 Item Value Threshold Converged? Maximum Force 0.000008 0.000002 NO RMS Force 0.000002 0.000001 NO Maximum Displacement 0.000255 0.000006 NO RMS Displacement 0.000056 0.000004 NO Predicted change in Energy=-2.215219D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992903 7.927689 6.677246 2 9 0 -2.007022 10.812341 2.835655 3 9 0 2.412026 9.469439 -0.000116 4 8 0 1.072985 8.393439 4.471213 5 7 0 1.117257 11.169704 5.084430 6 7 0 2.151768 10.906562 5.914738 7 7 0 2.699664 12.550848 4.462350 8 7 0 -0.511385 7.358192 6.486232 9 7 0 3.789800 4.281872 11.978583 10 6 0 3.071517 11.759330 5.503168 11 6 0 1.464078 12.145310 4.227270 12 6 0 -0.104883 10.396149 5.145310 13 6 0 -0.064483 9.169028 4.193432 14 6 0 -1.365198 8.319453 4.372166 15 6 0 -1.373768 7.104249 3.433541 16 6 0 -1.499384 7.859315 5.800364 17 6 0 -2.209265 7.235659 8.040539 18 6 0 -0.890947 7.007105 7.765333 19 6 0 2.997854 4.744231 11.268430 20 6 0 0.109685 6.428977 8.681399 21 6 0 -0.108404 6.398429 10.064222 22 6 0 0.832817 5.843581 10.916359 23 6 0 2.017514 5.316165 10.389621 24 6 0 2.251292 5.348942 9.010537 25 6 0 1.300611 5.902618 8.167343 26 6 0 0.062455 9.652387 2.751354 27 6 0 1.187978 9.325459 1.997132 28 6 0 1.313251 9.799676 0.701561 29 6 0 0.352931 10.600260 0.105799 30 6 0 -0.775607 10.932574 0.846857 31 6 0 -0.899271 10.457746 2.141292 32 1 0 4.042594 11.816660 5.974265 33 1 0 0.794612 12.524700 3.468780 34 1 0 0.904680 7.946534 5.320417 35 1 0 -2.219797 8.957047 4.135852 36 1 0 -2.757784 7.022041 8.945756 37 1 0 -1.011587 6.825534 10.485838 38 1 0 0.658222 5.825404 11.985912 39 1 0 3.170018 4.940464 8.605437 40 1 0 1.475438 5.924307 7.098191 41 1 0 1.961291 8.705441 2.430142 42 1 0 0.485431 10.953793 -0.909433 43 1 0 -1.558936 11.555845 0.432545 44 1 0 -0.946212 11.045177 4.900702 45 1 0 -0.210278 10.061449 6.177615 46 1 0 -0.494595 6.482331 3.614665 47 1 0 -2.270376 6.502894 3.599948 48 1 0 -1.365047 7.426660 2.389968 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.904182 0.000000 3 F 8.727967 5.419683 0.000000 4 O 4.649189 4.244124 4.789946 0.000000 5 N 5.471850 3.865982 5.515427 2.843527 0.000000 6 N 5.993559 5.175439 6.092500 3.092463 1.352357 7 N 7.660593 5.274603 5.430600 4.464327 2.190560 8 N 2.553184 5.243547 7.421347 2.764465 4.375516 9 N 9.348862 12.642916 13.126246 8.980349 10.105150 10 C 7.268915 5.814119 5.997054 4.048245 2.083779 11 C 6.607222 3.970130 5.092119 3.780079 1.344178 12 C 4.096436 3.020903 5.802502 2.419221 1.447659 13 C 4.035579 2.884007 4.879466 1.404470 2.488592 14 C 2.848911 2.997882 5.891243 2.441316 3.846275 15 C 3.717698 3.808992 5.631728 2.953875 5.045648 16 C 1.733262 4.215158 7.178940 2.944319 4.279958 17 C 1.718012 6.318574 9.539300 4.985350 5.939784 18 C 2.539612 6.326703 8.790615 4.078012 5.342972 19 C 8.191615 11.531801 12.233189 7.951352 9.114011 20 C 3.986078 7.607040 9.482293 4.744758 6.035551 21 C 4.704315 8.679836 10.820100 6.054543 7.004686 22 C 6.078628 9.902073 11.610778 6.935371 7.903157 23 C 6.760626 10.171885 11.196069 6.737159 7.951065 24 C 6.292517 9.279609 9.909399 5.591318 7.112076 25 C 4.975496 7.966976 8.981361 4.462889 6.105748 26 C 5.265209 2.373886 3.622781 2.358821 2.976256 27 C 6.429385 3.622426 2.346918 2.646311 3.596894 28 C 7.599744 4.074808 1.344884 4.030571 4.596186 29 C 7.843542 3.614757 2.351563 4.944226 5.069046 30 C 6.923812 2.342254 3.608203 4.795879 4.647170 31 C 5.599943 1.354619 4.065349 3.685063 3.638040 32 H 8.069479 6.888932 6.622795 4.774535 3.125373 33 H 6.765504 3.343976 4.897334 4.260245 2.133177 34 H 4.127044 4.781726 5.735800 0.974268 3.238781 35 H 2.848852 2.275500 6.230775 3.357460 4.114800 36 H 2.453898 7.229340 10.618159 6.047897 6.865048 37 H 4.432351 8.683941 11.343129 6.555874 7.251137 38 H 6.777334 10.756406 12.649888 7.952203 8.740864 39 H 7.114986 9.724766 9.754061 5.780345 7.444108 40 H 4.914957 7.361360 7.989438 3.627615 5.630072 41 H 6.571669 4.511206 2.587085 2.247755 3.718902 42 H 8.877714 4.500891 2.596523 5.987652 6.030938 43 H 7.363156 2.555096 4.506531 5.765298 5.380627 44 H 4.130833 2.333228 6.146440 3.360556 2.075371 45 H 3.541972 3.867922 6.737307 2.709397 2.045881 46 H 4.208326 4.652234 5.517055 2.615972 5.170081 47 H 3.467254 4.384613 6.609519 3.938442 5.954734 48 H 4.613209 3.474710 4.914440 3.348170 5.237589 6 7 8 9 10 6 N 0.000000 7 N 2.261260 0.000000 8 N 4.473244 6.431998 0.000000 9 N 9.129068 11.227560 7.624294 0.000000 10 C 1.320054 1.359440 5.759654 9.917626 0.000000 11 C 2.203398 1.321513 5.649942 11.283860 2.088243 12 C 2.438240 3.602033 3.345519 9.962257 3.475031 13 C 3.300559 4.376018 2.955635 9.967366 4.273122 14 C 4.630520 5.868214 2.474327 10.036615 5.726811 15 C 5.748332 6.878716 3.182313 10.375259 6.761190 16 C 4.757069 6.436828 1.302951 8.885042 6.015944 17 C 6.083844 8.071694 2.305143 7.760272 7.401926 18 C 5.280964 7.384800 1.379649 6.862053 6.588032 19 C 8.206838 10.361221 6.482050 1.159859 9.080489 20 C 5.645643 7.873097 2.463316 5.387461 6.876501 21 C 6.530685 8.781712 3.726332 4.831210 7.723624 22 C 7.238067 9.493512 4.871032 3.508704 8.325293 23 C 7.162062 9.377553 5.079533 2.595296 8.154920 24 C 6.362469 8.529624 4.247539 3.509265 7.353059 25 C 5.553211 7.738429 2.868477 4.832022 6.673456 26 C 3.993142 4.275915 4.420626 11.308284 4.589787 27 C 4.333176 4.331931 5.187484 11.482013 4.665162 28 C 5.394953 4.861545 6.538543 12.796510 5.476054 29 C 6.088794 5.318974 7.208881 13.881538 6.153515 30 C 5.852660 5.269546 6.681958 13.747367 6.096321 31 C 4.873313 4.766626 5.351279 12.526017 5.363161 32 H 2.099296 2.151366 6.393650 9.637882 1.080837 33 H 3.231557 2.148742 6.124006 12.220153 3.147829 34 H 3.266529 5.015770 1.926268 8.129259 4.389305 35 H 5.106430 6.101074 3.316518 10.930734 6.141690 36 H 6.955593 8.969524 3.347920 7.718641 8.262813 37 H 6.896126 9.101373 4.065806 5.634876 8.114252 38 H 8.056550 10.295778 5.827856 3.491322 9.113805 39 H 6.623519 8.677807 4.887654 3.492275 7.492042 40 H 5.165350 7.235843 2.525467 5.645537 6.256121 41 H 4.125970 4.411600 4.937719 10.681018 4.472396 42 H 7.024829 6.025734 8.283588 14.884030 6.961191 43 H 6.651717 5.946851 7.440751 14.657103 6.869768 44 H 3.262662 3.968830 4.036934 10.875132 4.124940 45 H 2.522416 4.196070 2.737427 9.113472 3.756043 46 H 5.645120 6.910047 3.002217 9.651589 6.643065 47 H 6.656268 7.875454 3.486577 10.576399 7.732282 48 H 6.074678 6.861045 4.184830 11.331535 6.938815 11 12 13 14 15 11 C 0.000000 12 C 2.522696 0.000000 13 C 3.346027 1.553554 0.000000 14 C 4.760565 2.549277 1.563836 0.000000 15 C 5.839149 3.921330 2.560268 1.535517 0.000000 16 C 5.443021 2.968039 2.521213 1.506480 2.487520 17 C 7.220743 4.774880 4.810222 3.917144 4.683990 18 C 6.668222 4.355232 4.256223 3.668890 4.359699 19 C 10.329877 8.891780 8.888889 8.909371 9.277190 20 C 7.372252 5.318686 5.261184 4.931396 5.495147 21 C 8.340824 6.338571 6.491866 6.137537 6.787139 22 C 9.211633 7.410140 7.553906 7.334008 7.902587 23 C 9.215101 7.603526 7.587623 7.528097 7.942613 24 C 8.348051 6.779812 6.569656 6.589190 6.879321 25 C 7.383908 5.594633 5.322113 5.229818 5.568223 26 C 3.218313 2.512411 1.526217 2.538098 3.003518 27 C 3.605732 3.567757 2.533153 3.629262 3.682334 28 C 4.237378 4.702530 3.806446 4.778963 4.684987 29 C 4.539642 5.064378 4.351023 5.133803 5.126153 30 C 4.232507 4.383414 3.849072 4.427620 4.658841 31 C 3.575555 3.107889 2.562995 3.125090 3.625051 32 H 3.131892 4.461679 5.200904 6.636369 7.615712 33 H 1.080477 2.854921 3.538884 4.813002 5.838185 34 H 4.374656 2.655277 1.924543 2.488091 3.075885 35 H 4.872813 2.750070 2.166478 1.092112 2.154499 36 H 8.144698 5.732877 5.869242 4.953816 5.683905 37 H 8.578962 6.487885 6.781102 6.303477 7.067090 38 H 10.039279 8.262438 8.510280 8.263391 8.882988 39 H 8.601649 7.243062 6.914372 7.064441 7.216403 40 H 6.851509 5.129184 4.619220 4.608378 4.789562 41 H 3.912747 3.807848 2.725412 3.871173 3.833177 42 H 5.363132 6.108956 5.433877 6.185456 6.094015 43 H 4.887332 5.066490 4.698357 5.102194 5.371868 44 H 2.733733 1.090369 2.190345 2.807930 4.226852 45 H 3.309046 1.090315 2.180516 2.761890 4.198652 46 H 6.023372 4.220512 2.781781 2.169510 1.092032 47 H 6.795331 4.715394 3.510906 2.171533 1.092349 48 H 5.800455 4.242380 2.824854 2.173980 1.092277 16 17 18 19 20 16 C 0.000000 17 C 2.431309 0.000000 18 C 2.226558 1.365993 0.000000 19 C 7.734898 6.613666 5.702198 0.000000 20 C 3.596572 2.537511 1.474677 4.227602 0.000000 21 C 4.716938 3.034776 2.503548 3.719587 1.400248 22 C 5.972919 4.411630 3.775462 2.453551 2.420880 23 C 6.316444 5.202721 4.266768 1.435437 2.792165 24 C 5.538480 4.939349 3.764798 2.453795 2.421010 25 C 4.155866 3.756635 2.486851 3.720113 1.399861 26 C 3.866640 6.243138 5.748607 10.259003 6.749669 27 C 4.882219 7.240946 6.555062 10.498584 7.364221 28 C 6.137890 8.534805 7.909097 11.834447 8.745741 29 C 6.585735 8.991412 8.551401 12.879947 9.539375 30 C 5.874181 8.214111 7.955371 12.694242 9.079987 31 C 4.527779 6.848288 6.598245 11.451484 7.747385 32 H 6.812073 8.021271 7.118959 8.896006 7.198852 33 H 5.697764 7.609088 7.193424 11.234969 8.049743 34 H 2.453055 4.195362 3.175598 7.072127 3.772426 35 H 2.120050 4.267303 4.329117 9.790065 5.699089 36 H 3.489712 1.079779 2.208778 6.611399 2.940065 37 H 4.822895 2.753565 2.729225 4.584745 2.161136 38 H 6.859524 5.077132 4.648616 2.675368 3.403675 39 H 6.179922 5.875688 4.633380 2.675758 3.403979 40 H 3.778647 4.023021 2.686505 4.593607 2.150934 41 H 4.904141 7.143554 6.283620 9.740687 6.905718 42 H 7.650925 10.059220 9.629243 13.898607 10.611277 43 H 6.517772 8.773170 8.654885 13.585979 9.854576 44 H 3.356353 5.095714 4.951282 9.788030 6.059528 45 H 2.579439 3.930842 3.509014 8.030026 4.423365 46 H 2.771816 4.805825 4.202443 8.590594 5.102919 47 H 2.697431 4.501059 4.416728 9.468514 5.611711 48 H 3.440354 5.716480 5.412518 10.249752 6.538525 21 22 23 24 25 21 C 0.000000 22 C 1.385601 0.000000 23 C 2.407635 1.399689 0.000000 24 C 2.789236 2.426706 1.399143 0.000000 25 C 2.414394 2.789159 2.407571 1.386120 0.000000 26 C 8.005965 9.042553 8.998233 7.904936 6.702741 27 C 8.679058 9.581348 9.337904 8.132108 7.056914 28 C 10.062256 10.964652 10.698428 9.472488 8.421705 29 C 10.818429 11.820512 11.681160 10.510684 9.378402 30 C 10.293855 11.396480 11.419716 10.343343 9.121439 31 C 8.937357 10.064415 10.147829 9.122086 7.867780 32 H 7.957120 8.390747 8.114971 7.366077 6.877787 33 H 9.046906 10.005262 10.067598 9.182838 8.135386 34 H 5.091822 5.978474 5.818426 4.709335 3.526945 35 H 6.793385 8.061477 8.385730 7.534694 6.162445 36 H 2.942630 4.261978 5.272402 5.281505 4.281308 37 H 1.084398 2.133402 3.385691 3.873399 3.401977 38 H 2.146850 1.083862 2.157578 3.408481 3.872996 39 H 3.873210 3.408590 2.157018 1.083981 2.147638 40 H 3.395686 3.872711 3.390752 2.142443 1.083569 41 H 8.239243 9.026604 8.651223 7.392685 6.419330 42 H 11.896431 12.887370 12.720014 11.529892 10.419537 43 H 11.021442 12.176239 12.282832 11.252797 9.998154 44 H 6.996865 8.149213 8.469562 7.717633 6.493463 45 H 5.341705 6.429164 6.724714 6.024326 4.851564 46 H 6.461653 7.448809 7.319198 6.159537 4.928052 47 H 6.817028 7.974608 8.117512 7.145038 5.828668 48 H 7.844144 8.946290 8.938141 7.824753 6.542667 26 27 28 29 30 26 C 0.000000 27 C 1.393749 0.000000 28 C 2.405792 1.385308 0.000000 29 C 2.825208 2.428901 1.384949 0.000000 30 C 2.443018 2.785968 2.380735 1.390394 0.000000 31 C 1.394882 2.378963 2.720502 2.394065 1.384310 32 H 5.559922 5.492950 6.270482 7.037907 7.091332 33 H 3.049744 3.543392 3.918194 3.899768 3.446003 34 H 3.196773 3.609143 4.993485 5.876983 5.634939 35 H 2.758443 4.040146 4.998680 5.055729 4.099497 36 H 7.296786 8.316138 9.604963 10.031203 9.209422 37 H 8.304632 9.118434 10.487252 11.129046 10.480144 38 H 10.013880 10.597488 11.981672 12.807401 12.337649 39 H 8.132001 8.174739 9.462070 10.593069 10.567350 40 H 5.898312 6.137692 7.480752 8.486348 8.320403 41 H 2.146034 1.081634 2.145996 3.402901 3.867496 42 H 3.908187 3.404873 2.147690 1.083161 2.162226 43 H 3.410123 3.868862 3.377271 2.162207 1.083386 44 H 2.752630 3.992858 4.928411 4.987667 4.058996 45 H 3.461355 4.469143 5.690064 6.121639 5.430970 46 H 3.332396 3.678429 4.770666 5.476110 5.248275 47 H 4.010177 4.743006 5.666727 5.989927 5.425486 48 H 2.668749 3.205884 3.956665 4.270903 3.875572 31 32 33 34 35 31 C 0.000000 32 H 6.400028 0.000000 33 H 2.983918 4.162712 0.000000 34 H 4.434778 5.025126 4.939664 0.000000 35 H 2.823855 7.125636 4.718029 3.490944 0.000000 36 H 7.845946 8.835342 8.537918 5.235591 5.212375 37 H 9.101485 8.414890 9.218566 5.622304 6.806280 38 H 10.990947 9.137232 10.837007 6.999197 8.928249 39 H 9.422562 7.413941 9.463004 4.995955 8.072189 40 H 7.124757 6.524823 7.563157 2.752389 5.623853 41 H 3.367020 5.154834 4.126336 3.169551 4.522638 42 H 3.386795 7.796361 4.661769 6.930397 6.063015 43 H 2.135602 7.883896 3.961892 6.556510 4.572195 44 H 2.821636 5.160998 2.696268 3.633669 2.562675 45 H 4.113839 4.605327 3.796736 2.539839 3.070288 46 H 4.258933 7.389780 6.180094 2.647913 3.061401 47 H 4.432658 8.586447 6.758218 3.889099 2.512492 48 H 3.076730 7.833381 5.640743 3.742921 2.474024 36 37 38 39 40 36 H 0.000000 37 H 2.336594 0.000000 38 H 4.726900 2.457385 0.000000 39 H 6.291868 4.957339 4.303469 0.000000 40 H 4.747492 4.298099 4.956555 2.472112 0.000000 41 H 8.219290 8.790125 10.065056 7.332826 5.455405 42 H 11.095128 12.212116 13.878766 11.571511 9.507780 43 H 9.719433 11.124034 13.085642 11.529199 9.238641 44 H 5.985806 7.000243 8.945414 8.242325 6.075907 45 H 4.836361 5.447387 7.241180 6.598879 4.561254 46 H 5.816686 6.899136 8.475748 6.380794 4.040714 47 H 5.393027 7.007434 8.908427 7.556057 5.157867 48 H 6.714298 8.125848 9.936789 8.085792 5.700244 41 42 43 44 45 41 H 0.000000 42 H 4.287891 0.000000 43 H 4.950474 2.518493 0.000000 44 H 4.475668 5.984616 4.538793 0.000000 45 H 4.538504 7.176805 6.087522 1.771955 0.000000 46 H 3.518052 6.435983 6.082702 4.762080 4.411307 47 H 4.911891 6.909377 6.005906 4.906904 4.853007 48 H 3.563905 5.172135 4.573759 4.424124 4.756246 46 47 48 46 H 0.000000 47 H 1.775962 0.000000 48 H 1.774635 1.771162 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2319120 0.0729731 0.0655469 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.4765186967 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4340624727 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-13308.chk" B after Tr= -0.000060 0.000010 0.000007 Rot= 1.000000 0.000000 -0.000001 0.000002 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 9.88D-15 for 3651. Iteration 1 A*A^-1 deviation from orthogonality is 3.10D-15 for 3664 3574. Iteration 1 A^-1*A deviation from unit magnitude is 9.66D-15 for 3651. Iteration 1 A^-1*A deviation from orthogonality is 2.91D-15 for 2210 1157. Error on total polarization charges = 0.01037 SCF Done: E(RwB97XD) = -1794.99735037 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 0.000000101 0.000002082 0.000001340 2 9 0.000000359 0.000001837 0.000001198 3 9 -0.000001637 -0.000000574 -0.000000671 4 8 -0.000000399 -0.000000329 -0.000000360 5 7 0.000001368 -0.000000650 0.000000226 6 7 0.000001869 -0.000001271 -0.000000370 7 7 0.000002270 -0.000001393 -0.000000160 8 7 -0.000000070 0.000000488 0.000000452 9 7 -0.000000369 -0.000003047 -0.000002128 10 6 0.000002070 -0.000001621 -0.000000543 11 6 0.000001763 -0.000000489 -0.000000356 12 6 0.000000888 0.000000378 0.000000539 13 6 -0.000000043 0.000000635 0.000000290 14 6 -0.000000725 0.000001193 0.000000566 15 6 -0.000001692 0.000001465 0.000000342 16 6 -0.000000505 0.000001036 0.000000651 17 6 0.000000234 0.000001170 0.000000965 18 6 -0.000000317 0.000000573 -0.000000001 19 6 0.000000428 -0.000002591 -0.000001066 20 6 -0.000000057 -0.000000398 -0.000000167 21 6 0.000000396 -0.000000185 0.000000003 22 6 0.000000477 -0.000001209 -0.000000530 23 6 -0.000000368 -0.000001660 -0.000001486 24 6 -0.000000523 -0.000001575 -0.000001240 25 6 -0.000000467 -0.000001151 -0.000000961 26 6 -0.000000264 0.000000400 0.000000102 27 6 -0.000000943 -0.000000078 -0.000000277 28 6 -0.000000942 0.000000184 -0.000000082 29 6 -0.000000772 0.000000678 0.000000218 30 6 -0.000000438 0.000001353 0.000001056 31 6 -0.000000013 0.000001384 0.000000455 32 1 0.000002177 -0.000002441 -0.000001099 33 1 0.000001698 0.000000072 0.000000422 34 1 -0.000000407 -0.000000438 -0.000000111 35 1 -0.000000276 0.000001735 0.000001105 36 1 0.000000519 0.000001380 0.000000939 37 1 0.000000965 0.000000125 0.000000279 38 1 0.000000851 -0.000001091 -0.000000398 39 1 -0.000000941 -0.000002338 -0.000001717 40 1 -0.000000991 -0.000000971 -0.000000812 41 1 -0.000001149 -0.000000596 -0.000000643 42 1 -0.000000998 0.000000812 0.000000264 43 1 -0.000000085 0.000001915 0.000001184 44 1 0.000001589 0.000000708 0.000000936 45 1 0.000001211 0.000000361 0.000000375 46 1 -0.000001949 0.000000720 -0.000000004 47 1 -0.000001966 0.000001981 0.000000790 48 1 -0.000001925 0.000001431 0.000000487 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003047 RMS 0.000001087 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000000397 RMS 0.000000090 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= -2.19D-09 DEPred=-2.22D-09 R= 9.88D-01 Trust test= 9.88D-01 RLast= 4.18D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 0 -1 0 0 -1 -1 0 0 0 -1 0 0 0 -1 ITU= 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 0 0 -1 ITU= -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 -1 0 0 -1 -1 0 0 ITU= -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 ITU= 0 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 -1 -1 0 -1 -1 0 Eigenvalues --- 0.00063 0.00263 0.00444 0.00566 0.00750 Eigenvalues --- 0.00850 0.00945 0.01208 0.01341 0.01504 Eigenvalues --- 0.01667 0.01800 0.01914 0.01969 0.02035 Eigenvalues --- 0.02049 0.02074 0.02119 0.02153 0.02204 Eigenvalues --- 0.02220 0.02228 0.02270 0.02322 0.02349 Eigenvalues --- 0.02521 0.02622 0.02759 0.02954 0.03103 Eigenvalues --- 0.03310 0.03815 0.04254 0.04572 0.04750 Eigenvalues --- 0.05030 0.05119 0.05267 0.05358 0.05709 Eigenvalues --- 0.05823 0.05989 0.06805 0.06964 0.07486 Eigenvalues --- 0.08297 0.08549 0.08986 0.09434 0.10790 Eigenvalues --- 0.12412 0.13072 0.13593 0.14081 0.14557 Eigenvalues --- 0.14617 0.14959 0.14998 0.15297 0.15694 Eigenvalues --- 0.15891 0.15944 0.16031 0.16320 0.16629 Eigenvalues --- 0.18086 0.18340 0.18850 0.19843 0.20117 Eigenvalues --- 0.21353 0.21714 0.21805 0.21893 0.22114 Eigenvalues --- 0.22326 0.23538 0.23725 0.24228 0.24442 Eigenvalues --- 0.24678 0.25013 0.25612 0.27421 0.28840 Eigenvalues --- 0.29155 0.29331 0.29545 0.30187 0.31009 Eigenvalues --- 0.32154 0.33248 0.33698 0.34028 0.34333 Eigenvalues --- 0.34405 0.34612 0.34742 0.35246 0.35390 Eigenvalues --- 0.35506 0.35522 0.35601 0.35684 0.35803 Eigenvalues --- 0.36027 0.36179 0.36411 0.37230 0.37323 Eigenvalues --- 0.38049 0.38478 0.39081 0.40137 0.40959 Eigenvalues --- 0.41889 0.43153 0.43926 0.44790 0.45809 Eigenvalues --- 0.45953 0.46173 0.47120 0.47886 0.48442 Eigenvalues --- 0.48894 0.49571 0.49643 0.50580 0.51979 Eigenvalues --- 0.53090 0.53269 0.54495 0.54885 0.58425 Eigenvalues --- 0.61201 0.64332 1.28364 En-DIIS/RFO-DIIS IScMMF= 0 using points: 180 179 178 177 176 RFO step: Lambda=-4.75972456D-12. DidBck=T Rises=F RFO-DIIS coefs: 0.24589 0.00581 0.16503 0.42446 0.15881 Iteration 1 RMS(Cart)= 0.00001026 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27539 0.00000 0.00000 0.00000 0.00000 3.27539 R2 3.24657 0.00000 0.00000 0.00000 0.00000 3.24657 R3 2.55986 0.00000 0.00000 0.00000 0.00000 2.55986 R4 2.54146 0.00000 0.00000 0.00000 0.00000 2.54146 R5 2.65406 0.00000 0.00000 0.00000 0.00000 2.65406 R6 1.84110 0.00000 0.00000 0.00000 0.00000 1.84110 R7 2.55558 0.00000 0.00000 0.00000 0.00000 2.55558 R8 2.54013 0.00000 0.00000 0.00000 0.00000 2.54013 R9 2.73568 0.00000 0.00000 0.00000 0.00000 2.73568 R10 2.49454 0.00000 0.00000 0.00000 0.00000 2.49454 R11 2.56897 0.00000 0.00000 0.00000 0.00000 2.56897 R12 2.49730 0.00000 0.00000 0.00000 0.00000 2.49730 R13 2.46222 0.00000 0.00000 0.00000 0.00000 2.46222 R14 2.60716 0.00000 0.00000 0.00000 0.00000 2.60716 R15 2.19182 0.00000 0.00000 0.00000 0.00000 2.19181 R16 2.04249 0.00000 0.00000 0.00000 0.00000 2.04249 R17 2.04181 0.00000 0.00000 0.00000 0.00000 2.04181 R18 2.93579 0.00000 0.00000 0.00000 0.00000 2.93579 R19 2.06050 0.00000 0.00000 0.00000 0.00000 2.06050 R20 2.06040 0.00000 0.00000 0.00000 0.00000 2.06040 R21 2.95522 0.00000 0.00000 0.00000 0.00000 2.95522 R22 2.88413 0.00000 0.00000 0.00000 0.00000 2.88413 R23 2.90171 0.00000 0.00000 0.00000 0.00000 2.90171 R24 2.84683 0.00000 0.00000 0.00000 0.00000 2.84683 R25 2.06379 0.00000 0.00000 0.00000 0.00000 2.06379 R26 2.06364 0.00000 0.00000 0.00000 0.00000 2.06364 R27 2.06424 0.00000 0.00000 0.00000 0.00000 2.06424 R28 2.06410 0.00000 0.00000 0.00000 0.00000 2.06410 R29 2.58135 0.00000 0.00000 0.00000 0.00000 2.58135 R30 2.04049 0.00000 0.00000 0.00000 0.00000 2.04049 R31 2.78674 0.00000 0.00000 0.00000 0.00000 2.78674 R32 2.71258 0.00000 0.00000 0.00000 0.00000 2.71258 R33 2.64609 0.00000 0.00000 0.00000 0.00000 2.64609 R34 2.64535 0.00000 0.00000 0.00000 0.00000 2.64535 R35 2.61841 0.00000 0.00000 0.00000 0.00000 2.61841 R36 2.04922 0.00000 0.00000 0.00000 0.00000 2.04922 R37 2.64503 0.00000 0.00000 0.00000 0.00000 2.64503 R38 2.04820 0.00000 0.00000 0.00000 0.00000 2.04820 R39 2.64400 0.00000 0.00000 0.00000 0.00000 2.64400 R40 2.61939 0.00000 0.00000 0.00000 0.00000 2.61939 R41 2.04843 0.00000 0.00000 0.00000 0.00000 2.04843 R42 2.04765 0.00000 0.00000 0.00000 0.00000 2.04765 R43 2.63380 0.00000 0.00000 0.00000 0.00000 2.63380 R44 2.63595 0.00000 0.00000 0.00000 0.00000 2.63595 R45 2.61785 0.00000 0.00000 0.00000 0.00000 2.61785 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61717 0.00000 0.00000 0.00000 0.00000 2.61717 R48 2.62746 0.00000 0.00000 0.00000 0.00000 2.62746 R49 2.04688 0.00000 0.00000 0.00000 0.00000 2.04688 R50 2.61597 0.00000 0.00000 0.00000 0.00000 2.61597 R51 2.04730 0.00000 0.00000 0.00000 0.00000 2.04730 A1 1.56332 0.00000 0.00000 0.00000 0.00000 1.56332 A2 1.86063 0.00000 0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000044 0.000006 NO RMS Displacement 0.000010 0.000004 NO Predicted change in Energy=-1.112404D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992907 7.927689 6.677249 2 9 0 -2.007028 10.812333 2.835649 3 9 0 2.412039 9.469453 -0.000103 4 8 0 1.072979 8.393436 4.471216 5 7 0 1.117252 11.169700 5.084432 6 7 0 2.151761 10.906553 5.914741 7 7 0 2.699668 12.550833 4.462351 8 7 0 -0.511389 7.358190 6.486230 9 7 0 3.789814 4.281895 11.978581 10 6 0 3.071516 11.759316 5.503170 11 6 0 1.464079 12.145302 4.227270 12 6 0 -0.104890 10.396149 5.145309 13 6 0 -0.064489 9.169026 4.193433 14 6 0 -1.365205 8.319452 4.372166 15 6 0 -1.373773 7.104251 3.433537 16 6 0 -1.499389 7.859313 5.800363 17 6 0 -2.209266 7.235657 8.040540 18 6 0 -0.890950 7.007101 7.765331 19 6 0 2.997864 4.744247 11.268428 20 6 0 0.109684 6.428973 8.681396 21 6 0 -0.108398 6.398437 10.064220 22 6 0 0.832825 5.843594 10.916358 23 6 0 2.017519 5.316172 10.389618 24 6 0 2.251290 5.348935 9.010532 25 6 0 1.300605 5.902605 8.167337 26 6 0 0.062453 9.652385 2.751355 27 6 0 1.187981 9.325463 1.997138 28 6 0 1.313259 9.799685 0.701570 29 6 0 0.352941 10.600269 0.105805 30 6 0 -0.775602 10.932576 0.846858 31 6 0 -0.899272 10.457743 2.141289 32 1 0 4.042592 11.816640 5.974267 33 1 0 0.794616 12.524696 3.468778 34 1 0 0.904673 7.946534 5.320422 35 1 0 -2.219804 8.957046 4.135853 36 1 0 -2.757782 7.022036 8.945758 37 1 0 -1.011578 6.825548 10.485836 38 1 0 0.658236 5.825425 11.985911 39 1 0 3.170012 4.940451 8.605431 40 1 0 1.475425 5.924284 7.098184 41 1 0 1.961294 8.705446 2.430150 42 1 0 0.485446 10.953804 -0.909425 43 1 0 -1.558931 11.555847 0.432544 44 1 0 -0.946216 11.045177 4.900697 45 1 0 -0.210290 10.061452 6.177614 46 1 0 -0.494594 6.482338 3.614655 47 1 0 -2.270376 6.502889 3.599949 48 1 0 -1.365061 7.426663 2.389965 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.904184 0.000000 3 F 8.727972 5.419683 0.000000 4 O 4.649185 4.244124 4.789946 0.000000 5 N 5.471846 3.865988 5.515416 2.843526 0.000000 6 N 5.993551 5.175444 6.092486 3.092458 1.352357 7 N 7.660590 5.274612 5.430573 4.464320 2.190560 8 N 2.553184 5.243547 7.421345 2.764459 4.375514 9 N 9.348863 12.642912 13.126229 8.980339 10.105135 10 C 7.268909 5.814125 5.997032 4.048238 2.083779 11 C 6.607221 3.970138 5.092099 3.780075 1.344178 12 C 4.096434 3.020906 5.802496 2.419222 1.447659 13 C 4.035578 2.884006 4.879466 1.404471 2.488592 14 C 2.848912 2.997879 5.891248 2.441316 3.846275 15 C 3.717702 3.808984 5.631734 2.953873 5.045646 16 C 1.733262 4.215158 7.178943 2.944315 4.279957 17 C 1.718012 6.318577 9.539300 4.985344 5.939781 18 C 2.539612 6.326705 8.790613 4.078006 5.342970 19 C 8.191616 11.531799 12.233174 7.951343 9.113998 20 C 3.986079 7.607041 9.482287 4.744751 6.035547 21 C 4.704315 8.679834 10.820089 6.054533 7.004674 22 C 6.078628 9.902070 11.610765 6.935360 7.903143 23 C 6.760626 10.171884 11.196056 6.737150 7.951055 24 C 6.292518 9.279611 9.909391 5.591314 7.112075 25 C 4.975497 7.966980 8.981356 4.462887 6.105753 26 C 5.265210 2.373887 3.622780 2.358821 2.976256 27 C 6.429388 3.622425 2.346917 2.646311 3.596888 28 C 7.599748 4.074807 1.344884 4.030571 4.596177 29 C 7.843548 3.614757 2.351562 4.944227 5.069039 30 C 6.923817 2.342255 3.608203 4.795880 4.647167 31 C 5.599947 1.354619 4.065348 3.685064 3.638041 32 H 8.069471 6.888938 6.622771 4.774526 3.125373 33 H 6.765507 3.343987 4.897315 4.260244 2.133177 34 H 4.127040 4.781727 5.735801 0.974268 3.238778 35 H 2.848851 2.275499 6.230783 3.357460 4.114800 36 H 2.453900 7.229344 10.618160 6.047891 6.865045 37 H 4.432349 8.683936 11.343117 6.555860 7.251120 38 H 6.777334 10.756403 12.649873 7.952191 8.740846 39 H 7.114988 9.724769 9.754055 5.780345 7.444112 40 H 4.914958 7.361366 7.989439 3.627621 5.630087 41 H 6.571671 4.511206 2.587084 2.247756 3.718894 42 H 8.877721 4.500891 2.596522 5.987653 6.030930 43 H 7.363162 2.555096 4.506531 5.765298 5.380625 44 H 4.130836 2.333230 6.146432 3.360556 2.075371 45 H 3.541967 3.867922 6.737304 2.709401 2.045881 46 H 4.208335 4.652222 5.517050 2.615965 5.170073 47 H 3.467258 4.384611 6.609529 3.938438 5.954732 48 H 4.613211 3.474697 4.914457 3.348177 5.237591 6 7 8 9 10 6 N 0.000000 7 N 2.261260 0.000000 8 N 4.473237 6.431992 0.000000 9 N 9.129045 11.227532 7.624294 0.000000 10 C 1.320054 1.359439 5.759646 9.917597 0.000000 11 C 2.203399 1.321514 5.649940 11.283840 2.088243 12 C 2.438240 3.602032 3.345521 9.962250 3.475031 13 C 3.300556 4.376014 2.955633 9.967359 4.273118 14 C 4.630517 5.868212 2.474327 10.036615 5.726807 15 C 5.748328 6.878709 3.182314 10.375264 6.761183 16 C 4.757063 6.436825 1.302951 8.885042 6.015938 17 C 6.083836 8.071689 2.305143 7.760273 7.401918 18 C 5.280957 7.384794 1.379649 6.862053 6.588023 19 C 8.206819 10.361197 6.482050 1.159858 9.080463 20 C 5.645634 7.873088 2.463316 5.387461 6.876490 21 C 6.530667 8.781694 3.726331 4.831210 7.723603 22 C 7.238046 9.493490 4.871031 3.508704 8.325268 23 C 7.162046 9.377534 5.079532 2.595297 8.154899 24 C 6.362464 8.529615 4.247540 3.509266 7.353049 25 C 5.553211 7.738426 2.868479 4.832023 6.673453 26 C 3.993140 4.275911 4.420624 11.308275 4.589782 27 C 4.333167 4.331915 5.187482 11.482000 4.665148 28 C 5.394942 4.861524 6.538542 12.796496 5.476037 29 C 6.088785 5.318959 7.208881 13.881526 6.153502 30 C 5.852656 5.269540 6.681958 13.747358 6.096315 31 C 4.873313 4.766626 5.351279 12.526010 5.363160 32 H 2.099296 2.151366 6.393640 9.637846 1.080837 33 H 3.231558 2.148742 6.124006 12.220136 3.147830 34 H 3.266521 5.015761 1.926263 8.129250 4.389295 35 H 5.106428 6.101074 3.316518 10.930733 6.141688 36 H 6.955584 8.969520 3.347919 7.718640 8.262804 37 H 6.896102 9.101352 4.065802 5.634876 8.114227 38 H 8.056525 10.295753 5.827854 3.491321 9.113776 39 H 6.623521 8.677802 4.887657 3.492276 7.492038 40 H 5.165363 7.235851 2.525471 5.645540 6.256130 41 H 4.125958 4.411580 4.937716 10.681003 4.472378 42 H 7.024820 6.025716 8.283588 14.884016 6.961177 43 H 6.651715 5.946848 7.440752 14.657095 6.869766 44 H 3.262663 3.968831 4.036937 10.875128 4.124941 45 H 2.522417 4.196070 2.737431 9.113470 3.756044 46 H 5.645111 6.910031 3.002222 9.651599 6.643050 47 H 6.656262 7.875449 3.486573 10.576398 7.732275 48 H 6.074679 6.861044 4.184834 11.331543 6.938814 11 12 13 14 15 11 C 0.000000 12 C 2.522696 0.000000 13 C 3.346025 1.553554 0.000000 14 C 4.760564 2.549278 1.563836 0.000000 15 C 5.839145 3.921329 2.560267 1.535517 0.000000 16 C 5.443020 2.968040 2.521212 1.506480 2.487522 17 C 7.220742 4.774880 4.810221 3.917145 4.683994 18 C 6.668219 4.355233 4.256221 3.668890 4.359701 19 C 10.329861 8.891775 8.888883 8.909371 9.277195 20 C 7.372248 5.318687 5.261182 4.931396 5.495149 21 C 8.340811 6.338564 6.491859 6.137536 6.787143 22 C 9.211618 7.410133 7.553899 7.334007 7.902590 23 C 9.215088 7.603523 7.587618 7.528097 7.942616 24 C 8.348047 6.779816 6.569655 6.589192 6.879323 25 C 7.383910 5.594641 5.322115 5.229820 5.568223 26 C 3.218309 2.512411 1.526217 2.538099 3.003516 27 C 3.605719 3.567754 2.533153 3.629266 3.682337 28 C 4.237361 4.702524 3.806446 4.778968 4.684993 29 C 4.539628 5.064373 4.351023 5.133808 5.126157 30 C 4.232501 4.383411 3.849072 4.427623 4.658841 31 C 3.575556 3.107889 2.562995 3.125090 3.625047 32 H 3.131892 4.461678 5.200899 6.636364 7.615703 33 H 1.080477 2.854922 3.538885 4.813004 5.838183 34 H 4.374651 2.655277 1.924544 2.488093 3.075889 35 H 4.872815 2.750069 2.166479 1.092112 2.154499 36 H 8.144697 5.732878 5.869241 4.953817 5.683909 37 H 8.578946 6.487874 6.781092 6.303473 7.067091 38 H 10.039260 8.262428 8.510272 8.263390 8.882993 39 H 8.601650 7.243070 6.914375 7.064445 7.216405 40 H 6.851521 5.129200 4.619228 4.608382 4.789560 41 H 3.912732 3.807845 2.725412 3.871177 3.833182 42 H 5.363117 6.108951 5.433877 6.185461 6.094020 43 H 4.887329 5.066487 4.698357 5.102196 5.371867 44 H 2.733734 1.090368 2.190344 2.807930 4.226850 45 H 3.309046 1.090314 2.180517 2.761890 4.198653 46 H 6.023359 4.220508 2.781774 2.169510 1.092033 47 H 6.795329 4.715394 3.510904 2.171533 1.092348 48 H 5.800454 4.242382 2.824856 2.173981 1.092277 16 17 18 19 20 16 C 0.000000 17 C 2.431310 0.000000 18 C 2.226558 1.365993 0.000000 19 C 7.734898 6.613667 5.702199 0.000000 20 C 3.596573 2.537512 1.474678 4.227603 0.000000 21 C 4.716937 3.034776 2.503548 3.719587 1.400249 22 C 5.972918 4.411631 3.775463 2.453551 2.420880 23 C 6.316444 5.202721 4.266768 1.435438 2.792165 24 C 5.538481 4.939349 3.764799 2.453796 2.421010 25 C 4.155868 3.756634 2.486852 3.720114 1.399861 26 C 3.866641 6.243138 5.748605 10.258996 6.749666 27 C 4.882220 7.240946 6.555060 10.498573 7.364216 28 C 6.137893 8.534806 7.909095 11.834434 8.745737 29 C 6.585739 8.991415 8.551401 12.879936 9.539373 30 C 5.874184 8.214114 7.955372 12.694235 9.079987 31 C 4.527781 6.848291 6.598246 11.451479 7.747384 32 H 6.812065 8.021261 7.118948 8.895973 7.198838 33 H 5.697767 7.609090 7.193425 11.234956 8.049742 34 H 2.453052 4.195356 3.175591 7.072119 3.772418 35 H 2.120049 4.267303 4.329116 9.790064 5.699089 36 H 3.489712 1.079779 2.208776 6.611398 2.940064 37 H 4.822892 2.753564 2.729223 4.584746 2.161136 38 H 6.859523 5.077133 4.648616 2.675367 3.403675 39 H 6.179925 5.875688 4.633382 2.675758 3.403980 40 H 3.778650 4.023020 2.686505 4.593609 2.150935 41 H 4.904141 7.143552 6.283616 9.740674 6.905712 42 H 7.650928 10.059224 9.629244 13.898595 10.611274 43 H 6.517775 8.773174 8.654886 13.585973 9.854576 44 H 3.356356 5.095719 4.951287 9.788028 6.059533 45 H 2.579439 3.930841 3.509017 8.030025 4.423370 46 H 2.771821 4.805835 4.202450 8.590603 5.102926 47 H 2.697430 4.501060 4.416724 9.468513 5.611707 48 H 3.440356 5.716483 5.412521 10.249760 6.538529 21 22 23 24 25 21 C 0.000000 22 C 1.385601 0.000000 23 C 2.407635 1.399689 0.000000 24 C 2.789237 2.426707 1.399143 0.000000 25 C 2.414395 2.789160 2.407572 1.386121 0.000000 26 C 8.005958 9.042546 8.998227 7.904934 6.702741 27 C 8.679049 9.581338 9.337894 8.132102 7.056911 28 C 10.062247 10.964642 10.698418 9.472482 8.421703 29 C 10.818422 11.820503 11.681152 10.510680 9.378401 30 C 10.293850 11.396474 11.419711 10.343341 9.121440 31 C 8.937353 10.064410 10.147824 9.122086 7.867782 32 H 7.957095 8.390717 8.114945 7.366062 6.877780 33 H 9.046897 10.005250 10.067588 9.182836 8.135390 34 H 5.091811 5.978462 5.818417 4.709332 3.526944 35 H 6.793383 8.061474 8.385728 7.534695 6.162447 36 H 2.942630 4.261978 5.272400 5.281503 4.281305 37 H 1.084398 2.133403 3.385691 3.873399 3.401978 38 H 2.146851 1.083862 2.157578 3.408482 3.872997 39 H 3.873211 3.408591 2.157019 1.083981 2.147638 40 H 3.395687 3.872712 3.390753 2.142444 1.083569 41 H 8.239232 9.026592 8.651212 7.392678 6.419326 42 H 11.896424 12.887361 12.720005 11.529888 10.419535 43 H 11.021439 12.176234 12.282828 11.252796 9.998156 44 H 6.996863 8.149210 8.469562 7.717639 6.493473 45 H 5.341700 6.429160 6.724715 6.024335 4.851578 46 H 6.461662 7.448819 7.319206 6.159542 4.928056 47 H 6.817028 7.974608 8.117508 7.145032 5.828660 48 H 7.844147 8.946295 8.938147 7.824759 6.542672 26 27 28 29 30 26 C 0.000000 27 C 1.393748 0.000000 28 C 2.405791 1.385308 0.000000 29 C 2.825208 2.428901 1.384948 0.000000 30 C 2.443018 2.785968 2.380734 1.390395 0.000000 31 C 1.394882 2.378963 2.720501 2.394065 1.384310 32 H 5.559917 5.492934 6.270463 7.037893 7.091325 33 H 3.049743 3.543382 3.918177 3.899754 3.445997 34 H 3.196775 3.609145 4.993487 5.876985 5.634941 35 H 2.758447 4.040152 4.998688 5.055738 4.099504 36 H 7.296786 8.316137 9.604965 10.031207 9.209427 37 H 8.304622 9.118423 10.487241 11.129037 10.480137 38 H 10.013871 10.597476 11.981660 12.807391 12.337642 39 H 8.132002 8.174736 9.462067 10.593067 10.567351 40 H 5.898317 6.137696 7.480755 8.486351 8.320408 41 H 2.146034 1.081634 2.145996 3.402901 3.867496 42 H 3.908187 3.404873 2.147690 1.083161 2.162226 43 H 3.410123 3.868862 3.377271 2.162208 1.083386 44 H 2.752627 3.992853 4.928403 4.987659 4.058990 45 H 3.461355 4.469142 5.690061 6.121635 5.430967 46 H 3.332384 3.678421 4.770659 5.476102 5.248266 47 H 4.010178 4.743011 5.666737 5.989937 5.425494 48 H 2.668752 3.205897 3.956679 4.270912 3.875573 31 32 33 34 35 31 C 0.000000 32 H 6.400027 0.000000 33 H 2.983920 4.162712 0.000000 34 H 4.434780 5.025114 4.939663 0.000000 35 H 2.823859 7.125633 4.718034 3.490945 0.000000 36 H 7.845950 8.835331 8.537922 5.235583 5.212376 37 H 9.101479 8.414861 9.218554 5.622289 6.806275 38 H 10.990941 9.137198 10.836992 6.999184 8.928246 39 H 9.422564 7.413933 9.463006 4.995956 8.072192 40 H 7.124762 6.524829 7.563169 2.752397 5.623857 41 H 3.367020 5.154813 4.126325 3.169553 4.522643 42 H 3.386795 7.796345 4.661754 6.930399 6.063024 43 H 2.135601 7.883893 3.961889 6.556511 4.572201 44 H 2.821633 5.161000 2.696269 3.633669 2.562675 45 H 4.113838 4.605328 3.796736 2.539843 3.070284 46 H 4.258922 7.389763 6.180083 2.647916 3.061401 47 H 4.432660 8.586437 6.758220 3.889097 2.512496 48 H 3.076726 7.833379 5.640743 3.742932 2.474022 36 37 38 39 40 36 H 0.000000 37 H 2.336595 0.000000 38 H 4.726901 2.457387 0.000000 39 H 6.291865 4.957340 4.303469 0.000000 40 H 4.747487 4.298099 4.956556 2.472114 0.000000 41 H 8.219288 8.790112 10.065041 7.332822 5.455407 42 H 11.095132 12.212107 13.878755 11.571508 9.507783 43 H 9.719439 11.124028 13.085636 11.529200 9.238646 44 H 5.985812 7.000237 8.945409 8.242334 6.075923 45 H 4.836360 5.447376 7.241172 6.598893 4.561276 46 H 5.816696 6.899144 8.475758 6.380799 4.040714 47 H 5.393028 7.007433 8.908428 7.556050 5.157854 48 H 6.714300 8.125849 9.936795 8.085800 5.700248 41 42 43 44 45 41 H 0.000000 42 H 4.287891 0.000000 43 H 4.950475 2.518494 0.000000 44 H 4.475663 5.984608 4.538788 0.000000 45 H 4.538504 7.176801 6.087518 1.771954 0.000000 46 H 3.518046 6.435976 6.082692 4.762076 4.411309 47 H 4.911895 6.909389 6.005913 4.906905 4.853007 48 H 3.563921 5.172144 4.573756 4.424121 4.756248 46 47 48 46 H 0.000000 47 H 1.775962 0.000000 48 H 1.774635 1.771162 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2319120 0.0729733 0.0655469 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.4772347054 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4347784557 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-13308.chk" B after Tr= 0.000017 -0.000001 0.000001 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 7.77D-15 for 3643. Iteration 1 A*A^-1 deviation from orthogonality is 2.91D-15 for 1364 734. Iteration 1 A^-1*A deviation from unit magnitude is 7.99D-15 for 3643. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3666 3576. Error on total polarization charges = 0.01037 SCF Done: E(RwB97XD) = -1794.99735037 A.U. after 3 cycles NFock= 3 Conv=0.40D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000101 0.000001929 0.000001351 2 9 0.000000584 0.000001794 0.000001062 3 9 -0.000001529 -0.000000540 -0.000000718 4 8 -0.000000476 -0.000000174 -0.000000265 5 7 0.000001538 -0.000000713 -0.000000058 6 7 0.000001572 -0.000001194 -0.000000440 7 7 0.000002162 -0.000001151 -0.000000444 8 7 -0.000000426 0.000000271 0.000000388 9 7 -0.000000129 -0.000003185 -0.000001901 10 6 0.000002038 -0.000001713 -0.000000594 11 6 0.000002079 -0.000000558 0.000000273 12 6 0.000000933 0.000000165 0.000000419 13 6 0.000000244 0.000000606 0.000000163 14 6 -0.000000636 0.000001129 0.000000679 15 6 -0.000001620 0.000001272 0.000000637 16 6 -0.000000284 0.000000962 0.000000591 17 6 0.000000268 0.000001101 0.000000793 18 6 0.000000313 0.000000591 0.000000220 19 6 -0.000000310 -0.000002328 -0.000001815 20 6 -0.000000257 -0.000000361 -0.000000353 21 6 0.000000585 -0.000000435 -0.000000317 22 6 0.000000320 -0.000001150 -0.000000654 23 6 0.000000260 -0.000001883 -0.000001312 24 6 -0.000000746 -0.000001684 -0.000001153 25 6 -0.000000513 -0.000000856 -0.000000469 26 6 -0.000000657 0.000000874 0.000000391 27 6 -0.000000938 -0.000000209 -0.000000042 28 6 -0.000000626 -0.000000182 -0.000000301 29 6 -0.000001169 0.000000924 0.000000228 30 6 -0.000000511 0.000001244 0.000000942 31 6 -0.000000009 0.000001343 0.000000934 32 1 0.000002246 -0.000002367 -0.000001039 33 1 0.000001675 0.000000007 0.000000408 34 1 -0.000000469 -0.000000312 -0.000000501 35 1 -0.000000267 0.000001796 0.000001004 36 1 0.000000249 0.000001467 0.000001063 37 1 0.000000938 0.000000164 0.000000451 38 1 0.000000850 -0.000001040 -0.000000430 39 1 -0.000001015 -0.000002186 -0.000001663 40 1 -0.000000898 -0.000000944 -0.000000789 41 1 -0.000001086 -0.000000607 -0.000000656 42 1 -0.000000981 0.000000834 0.000000174 43 1 0.000000003 0.000001908 0.000001154 44 1 0.000001419 0.000000993 0.000000822 45 1 0.000001279 0.000000160 0.000000494 46 1 -0.000002166 0.000000825 -0.000000036 47 1 -0.000002065 0.000001905 0.000000780 48 1 -0.000001873 0.000001506 0.000000528 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003185 RMS 0.000001085 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000000398 RMS 0.000000103 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= 3.82D-11 DEPred=-1.11D-11 R=-3.43D+00 Trust test=-3.43D+00 RLast= 4.62D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 0 0 -1 0 0 -1 -1 0 0 0 -1 0 0 0 ITU= -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 0 0 ITU= -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 -1 0 0 -1 -1 0 ITU= 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 ITU= -1 0 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 -1 -1 0 -1 -1 Eigenvalues --- 0.00185 0.00303 0.00513 0.00563 0.00821 Eigenvalues --- 0.00914 0.01023 0.01201 0.01345 0.01573 Eigenvalues --- 0.01640 0.01849 0.01915 0.01961 0.01993 Eigenvalues --- 0.02069 0.02102 0.02148 0.02180 0.02198 Eigenvalues --- 0.02227 0.02286 0.02317 0.02322 0.02378 Eigenvalues --- 0.02416 0.02635 0.02712 0.02857 0.02979 Eigenvalues --- 0.03153 0.03272 0.04052 0.04464 0.04499 Eigenvalues --- 0.04873 0.05105 0.05254 0.05481 0.05607 Eigenvalues --- 0.05811 0.06109 0.06381 0.07219 0.07593 Eigenvalues --- 0.08028 0.08338 0.09075 0.09469 0.10704 Eigenvalues --- 0.12099 0.12916 0.13374 0.13930 0.14258 Eigenvalues --- 0.14432 0.14604 0.14933 0.15226 0.15507 Eigenvalues --- 0.15790 0.15905 0.16022 0.16214 0.16621 Eigenvalues --- 0.17461 0.18480 0.19150 0.19854 0.20409 Eigenvalues --- 0.21171 0.21398 0.21563 0.21947 0.22262 Eigenvalues --- 0.22583 0.22986 0.23515 0.23883 0.24184 Eigenvalues --- 0.24707 0.25038 0.25943 0.27169 0.28209 Eigenvalues --- 0.28777 0.29210 0.29370 0.30487 0.31007 Eigenvalues --- 0.31511 0.32317 0.33728 0.33978 0.34306 Eigenvalues --- 0.34346 0.34621 0.34982 0.35154 0.35225 Eigenvalues --- 0.35429 0.35497 0.35595 0.35732 0.35887 Eigenvalues --- 0.36028 0.36219 0.36397 0.36894 0.37045 Eigenvalues --- 0.37991 0.38063 0.38981 0.40007 0.40236 Eigenvalues --- 0.41728 0.42525 0.43851 0.44275 0.44782 Eigenvalues --- 0.45644 0.46086 0.46719 0.47538 0.48616 Eigenvalues --- 0.48678 0.49534 0.49707 0.50686 0.51048 Eigenvalues --- 0.52068 0.53008 0.54038 0.54725 0.58110 Eigenvalues --- 0.60218 0.65556 1.26509 En-DIIS/RFO-DIIS IScMMF= 0 using points: 181 180 179 178 177 RFO step: Lambda=-7.06949506D-12. DidBck=T Rises=F RFO-DIIS coefs: 0.10887 0.27875 0.00495 0.19441 0.41303 Iteration 1 RMS(Cart)= 0.00000477 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27539 0.00000 0.00000 0.00000 0.00000 3.27539 R2 3.24657 0.00000 0.00000 0.00000 0.00000 3.24657 R3 2.55986 0.00000 0.00000 0.00000 0.00000 2.55986 R4 2.54146 0.00000 0.00000 0.00000 0.00000 2.54146 R5 2.65406 0.00000 0.00000 0.00000 0.00000 2.65406 R6 1.84110 0.00000 0.00000 0.00000 0.00000 1.84110 R7 2.55558 0.00000 0.00000 0.00000 0.00000 2.55558 R8 2.54013 0.00000 0.00000 0.00000 0.00000 2.54013 R9 2.73568 0.00000 0.00000 0.00000 0.00000 2.73568 R10 2.49454 0.00000 0.00000 0.00000 0.00000 2.49454 R11 2.56897 0.00000 0.00000 0.00000 0.00000 2.56897 R12 2.49730 0.00000 0.00000 0.00000 0.00000 2.49730 R13 2.46222 0.00000 0.00000 0.00000 0.00000 2.46222 R14 2.60716 0.00000 0.00000 0.00000 0.00000 2.60716 R15 2.19181 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000021 0.000006 NO RMS Displacement 0.000005 0.000004 NO Predicted change in Energy=-1.272757D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992905 7.927689 6.677248 2 9 0 -2.007026 10.812337 2.835649 3 9 0 2.412033 9.469446 -0.000110 4 8 0 1.072981 8.393437 4.471213 5 7 0 1.117254 11.169699 5.084433 6 7 0 2.151763 10.906552 5.914743 7 7 0 2.699667 12.550840 4.462361 8 7 0 -0.511387 7.358191 6.486230 9 7 0 3.789805 4.281884 11.978584 10 6 0 3.071516 11.759319 5.503177 11 6 0 1.464080 12.145306 4.227276 12 6 0 -0.104888 10.396148 5.145309 13 6 0 -0.064487 9.169027 4.193431 14 6 0 -1.365203 8.319452 4.372165 15 6 0 -1.373771 7.104249 3.433538 16 6 0 -1.499387 7.859314 5.800363 17 6 0 -2.209265 7.235657 8.040540 18 6 0 -0.890948 7.007103 7.765331 19 6 0 2.997860 4.744241 11.268429 20 6 0 0.109686 6.428976 8.681396 21 6 0 -0.108397 6.398438 10.064220 22 6 0 0.832824 5.843593 10.916358 23 6 0 2.017518 5.316171 10.389618 24 6 0 2.251292 5.348938 9.010532 25 6 0 1.300608 5.902610 8.167338 26 6 0 0.062453 9.652386 2.751353 27 6 0 1.187978 9.325461 1.997134 28 6 0 1.313255 9.799681 0.701564 29 6 0 0.352935 10.600265 0.105801 30 6 0 -0.775605 10.932575 0.846856 31 6 0 -0.899272 10.457745 2.141289 32 1 0 4.042591 11.816644 5.974276 33 1 0 0.794616 12.524702 3.468786 34 1 0 0.904676 7.946533 5.320418 35 1 0 -2.219802 8.957045 4.135851 36 1 0 -2.757782 7.022036 8.945756 37 1 0 -1.011577 6.825550 10.485837 38 1 0 0.658234 5.825424 11.985911 39 1 0 3.170014 4.940454 8.605432 40 1 0 1.475431 5.924292 7.098186 41 1 0 1.961291 8.705443 2.430144 42 1 0 0.485438 10.953799 -0.909431 43 1 0 -1.558934 11.555846 0.432542 44 1 0 -0.946213 11.045178 4.900697 45 1 0 -0.210289 10.061449 6.177613 46 1 0 -0.494595 6.482333 3.614659 47 1 0 -2.270377 6.502891 3.599949 48 1 0 -1.365056 7.426660 2.389965 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.904185 0.000000 3 F 8.727970 5.419683 0.000000 4 O 4.649187 4.244124 4.789946 0.000000 5 N 5.471846 3.865989 5.515423 2.843524 0.000000 6 N 5.993550 5.175445 6.092496 3.092458 1.352357 7 N 7.660589 5.274613 5.430595 4.464323 2.190560 8 N 2.553184 5.243548 7.421346 2.764462 4.375511 9 N 9.348862 12.642916 13.126240 8.980347 10.105140 10 C 7.268908 5.814127 5.997050 4.048240 2.083779 11 C 6.607221 3.970140 5.092115 3.780077 1.344178 12 C 4.096434 3.020906 5.802499 2.419221 1.447659 13 C 4.035579 2.884007 4.879466 1.404470 2.488591 14 C 2.848912 2.997882 5.891246 2.441316 3.846275 15 C 3.717701 3.808990 5.631732 2.953875 5.045647 16 C 1.733262 4.215160 7.178942 2.944318 4.279955 17 C 1.718012 6.318578 9.539300 4.985347 5.939779 18 C 2.539612 6.326705 8.790613 4.078009 5.342967 19 C 8.191614 11.531802 12.233181 7.951348 9.114000 20 C 3.986078 7.607041 9.482289 4.744754 6.035544 21 C 4.704314 8.679835 10.820092 6.054536 7.004672 22 C 6.078627 9.902071 11.610770 6.935364 7.903141 23 C 6.760626 10.171885 11.196061 6.737154 7.951054 24 C 6.292517 9.279612 9.909395 5.591316 7.112071 25 C 4.975497 7.966980 8.981358 4.462889 6.105747 26 C 5.265211 2.373886 3.622781 2.358821 2.976258 27 C 6.429387 3.622425 2.346917 2.646311 3.596893 28 C 7.599747 4.074808 1.344884 4.030571 4.596184 29 C 7.843547 3.614757 2.351563 4.944227 5.069046 30 C 6.923816 2.342254 3.608204 4.795879 4.647173 31 C 5.599947 1.354619 4.065349 3.685064 3.638043 32 H 8.069470 6.888939 6.622790 4.774529 3.125372 33 H 6.765506 3.343988 4.897332 4.260245 2.133177 34 H 4.127042 4.781727 5.735800 0.974268 3.238777 35 H 2.848852 2.275501 6.230780 3.357461 4.114801 36 H 2.453899 7.229345 10.618160 6.047895 6.865044 37 H 4.432349 8.683937 11.343120 6.555864 7.251118 38 H 6.777333 10.756403 12.649878 7.952194 8.740845 39 H 7.114987 9.724770 9.754058 5.780346 7.444108 40 H 4.914958 7.361366 7.989439 3.627621 5.630079 41 H 6.571670 4.511206 2.587084 2.247755 3.718899 42 H 8.877719 4.500890 2.596523 5.987652 6.030938 43 H 7.363161 2.555096 4.506531 5.765298 5.380630 44 H 4.130837 2.333230 6.146435 3.360555 2.075371 45 H 3.541966 3.867922 6.737307 2.709400 2.045881 46 H 4.208332 4.652229 5.517054 2.615970 5.170077 47 H 3.467256 4.384613 6.609526 3.938440 5.954733 48 H 4.613211 3.474704 4.914451 3.348175 5.237592 6 7 8 9 10 6 N 0.000000 7 N 2.261260 0.000000 8 N 4.473235 6.431991 0.000000 9 N 9.129051 11.227540 7.624295 0.000000 10 C 1.320054 1.359440 5.759645 9.917604 0.000000 11 C 2.203398 1.321514 5.649939 11.283846 2.088243 12 C 2.438240 3.602033 3.345519 9.962255 3.475031 13 C 3.300557 4.376017 2.955634 9.967364 4.273121 14 C 4.630517 5.868215 2.474327 10.036617 5.726809 15 C 5.748329 6.878716 3.182314 10.375263 6.761188 16 C 4.757062 6.436825 1.302951 8.885042 6.015938 17 C 6.083835 8.071688 2.305143 7.760271 7.401916 18 C 5.280953 7.384791 1.379648 6.862053 6.588020 19 C 8.206821 10.361200 6.482050 1.159859 9.080466 20 C 5.645630 7.873086 2.463316 5.387461 6.876486 21 C 6.530664 8.781691 3.726331 4.831208 7.723600 22 C 7.238045 9.493489 4.871031 3.508703 8.325267 23 C 7.162045 9.377534 5.079532 2.595296 8.154898 24 C 6.362460 8.529613 4.247540 3.509267 7.353047 25 C 5.553205 7.738423 2.868478 4.832024 6.673448 26 C 3.993143 4.275919 4.420625 11.308282 4.589789 27 C 4.333174 4.331930 5.187482 11.482009 4.665160 28 C 5.394951 4.861543 6.538543 12.796506 5.476052 29 C 6.088794 5.318976 7.208881 13.881535 6.153516 30 C 5.852662 5.269552 6.681959 13.747365 6.096325 31 C 4.873316 4.766633 5.351280 12.526016 5.363166 32 H 2.099296 2.151366 6.393639 9.637854 1.080837 33 H 3.231557 2.148742 6.124005 12.220142 3.147829 34 H 3.266521 5.015765 1.926265 8.129256 4.389297 35 H 5.106429 6.101077 3.316519 10.930735 6.141690 36 H 6.955583 8.969518 3.347919 7.718638 8.262803 37 H 6.896100 9.101348 4.065803 5.634874 8.114223 38 H 8.056523 10.295750 5.827854 3.491318 9.113774 39 H 6.623516 8.677801 4.887656 3.492279 7.492035 40 H 5.165354 7.235846 2.525470 5.645540 6.256123 41 H 4.125966 4.411596 4.937717 10.681013 4.472392 42 H 7.024829 6.025736 8.283589 14.884026 6.961192 43 H 6.651720 5.946859 7.440752 14.657101 6.869774 44 H 3.262662 3.968829 4.036937 10.875132 4.124939 45 H 2.522417 4.196070 2.737427 9.113473 3.756044 46 H 5.645114 6.910042 3.002221 9.651596 6.643058 47 H 6.656262 7.875454 3.486575 10.576399 7.732278 48 H 6.074679 6.861051 4.184832 11.331541 6.938817 11 12 13 14 15 11 C 0.000000 12 C 2.522696 0.000000 13 C 3.346027 1.553554 0.000000 14 C 4.760567 2.549277 1.563837 0.000000 15 C 5.839150 3.921330 2.560268 1.535517 0.000000 16 C 5.443020 2.968039 2.521213 1.506480 2.487521 17 C 7.220740 4.774879 4.810222 3.917145 4.683992 18 C 6.668217 4.355231 4.256222 3.668890 4.359700 19 C 10.329863 8.891777 8.888886 8.909372 9.277193 20 C 7.372245 5.318685 5.261183 4.931396 5.495148 21 C 8.340808 6.338563 6.491861 6.137536 6.787141 22 C 9.211616 7.410133 7.553901 7.334007 7.902589 23 C 9.215087 7.603523 7.587620 7.528097 7.942614 24 C 8.348046 6.779814 6.569656 6.589191 6.879322 25 C 7.383906 5.594638 5.322115 5.229819 5.568223 26 C 3.218316 2.512411 1.526217 2.538099 3.003518 27 C 3.605731 3.567756 2.533153 3.629264 3.682337 28 C 4.237375 4.702528 3.806446 4.778966 4.684992 29 C 4.539643 5.064376 4.351023 5.133806 5.126156 30 C 4.232511 4.383414 3.849072 4.427623 4.658842 31 C 3.575562 3.107889 2.562996 3.125091 3.625051 32 H 3.131892 4.461679 5.200902 6.636366 7.615708 33 H 1.080477 2.854921 3.538887 4.813007 5.838189 34 H 4.374652 2.655277 1.924543 2.488092 3.075887 35 H 4.872818 2.750070 2.166479 1.092112 2.154499 36 H 8.144696 5.732878 5.869242 4.953817 5.683906 37 H 8.578943 6.487873 6.781094 6.303474 7.067091 38 H 10.039258 8.262428 8.510273 8.263389 8.882991 39 H 8.601647 7.243068 6.914375 7.064444 7.216403 40 H 6.851516 5.129195 4.619227 4.608381 4.789561 41 H 3.912743 3.807847 2.725412 3.871174 3.833179 42 H 5.363132 6.108955 5.433878 6.185459 6.094019 43 H 4.887339 5.066489 4.698357 5.102196 5.371869 44 H 2.733732 1.090368 2.190344 2.807932 4.226853 45 H 3.309046 1.090315 2.180517 2.761888 4.198652 46 H 6.023368 4.220511 2.781779 2.169511 1.092032 47 H 6.795333 4.715393 3.510905 2.171532 1.092348 48 H 5.800460 4.242382 2.824856 2.173981 1.092277 16 17 18 19 20 16 C 0.000000 17 C 2.431310 0.000000 18 C 2.226558 1.365993 0.000000 19 C 7.734898 6.613666 5.702198 0.000000 20 C 3.596572 2.537511 1.474677 4.227602 0.000000 21 C 4.716936 3.034775 2.503547 3.719586 1.400249 22 C 5.972917 4.411630 3.775462 2.453550 2.420879 23 C 6.316444 5.202720 4.266768 1.435438 2.792165 24 C 5.538481 4.939349 3.764799 2.453797 2.421010 25 C 4.155867 3.756634 2.486852 3.720114 1.399861 26 C 3.866641 6.243138 5.748606 10.259000 6.749667 27 C 4.882220 7.240946 6.555060 10.498579 7.364217 28 C 6.137892 8.534806 7.909096 11.834441 8.745738 29 C 6.585738 8.991414 8.551401 12.879942 9.539374 30 C 5.874183 8.214114 7.955371 12.694239 9.079987 31 C 4.527781 6.848291 6.598246 11.451482 7.747385 32 H 6.812065 8.021259 7.118944 8.895977 7.198834 33 H 5.697767 7.609088 7.193422 11.234958 8.049739 34 H 2.453054 4.195359 3.175594 7.072124 3.772421 35 H 2.120050 4.267304 4.329117 9.790065 5.699090 36 H 3.489712 1.079779 2.208777 6.611397 2.940064 37 H 4.822893 2.753565 2.729224 4.584745 2.161136 38 H 6.859522 5.077132 4.648616 2.675367 3.403675 39 H 6.179924 5.875687 4.633381 2.675760 3.403980 40 H 3.778650 4.023020 2.686505 4.593609 2.150935 41 H 4.904141 7.143552 6.283617 9.740681 6.905714 42 H 7.650928 10.059223 9.629244 13.898602 10.611275 43 H 6.517775 8.773174 8.654886 13.585977 9.854576 44 H 3.356357 5.095719 4.951286 9.788030 6.059532 45 H 2.579437 3.930840 3.509013 8.030026 4.423367 46 H 2.771820 4.805831 4.202447 8.590600 5.102923 47 H 2.697430 4.501059 4.416726 9.468514 5.611708 48 H 3.440355 5.716482 5.412519 10.249757 6.538527 21 22 23 24 25 21 C 0.000000 22 C 1.385601 0.000000 23 C 2.407635 1.399689 0.000000 24 C 2.789237 2.426706 1.399143 0.000000 25 C 2.414395 2.789160 2.407571 1.386120 0.000000 26 C 8.005960 9.042548 8.998230 7.904936 6.702742 27 C 8.679051 9.581341 9.337898 8.132105 7.056913 28 C 10.062250 10.964645 10.698422 9.472485 8.421704 29 C 10.818424 11.820506 11.681155 10.510682 9.378402 30 C 10.293851 11.396475 11.419713 10.343343 9.121441 31 C 8.937354 10.064412 10.147827 9.122087 7.867782 32 H 7.957091 8.390716 8.114944 7.366060 6.877776 33 H 9.046894 10.005248 10.067588 9.182834 8.135387 34 H 5.091815 5.978467 5.818421 4.709334 3.526945 35 H 6.793383 8.061475 8.385729 7.534696 6.162447 36 H 2.942631 4.261978 5.272401 5.281503 4.281306 37 H 1.084398 2.133402 3.385691 3.873399 3.401978 38 H 2.146850 1.083862 2.157578 3.408482 3.872996 39 H 3.873211 3.408591 2.157019 1.083981 2.147638 40 H 3.395687 3.872711 3.390752 2.142443 1.083569 41 H 8.239235 9.026596 8.651216 7.392681 6.419328 42 H 11.896426 12.887364 12.720009 11.529891 10.419537 43 H 11.021439 12.176236 12.282830 11.252797 9.998156 44 H 6.996863 8.149210 8.469562 7.717638 6.493470 45 H 5.341698 6.429159 6.724714 6.024332 4.851573 46 H 6.461658 7.448815 7.319202 6.159540 4.928055 47 H 6.817028 7.974608 8.117509 7.145034 5.828663 48 H 7.844145 8.946292 8.938144 7.824756 6.542670 26 27 28 29 30 26 C 0.000000 27 C 1.393748 0.000000 28 C 2.405792 1.385308 0.000000 29 C 2.825208 2.428901 1.384949 0.000000 30 C 2.443018 2.785968 2.380735 1.390395 0.000000 31 C 1.394882 2.378962 2.720502 2.394065 1.384310 32 H 5.559923 5.492948 6.270479 7.037908 7.091335 33 H 3.049749 3.543393 3.918193 3.899770 3.446010 34 H 3.196774 3.609144 4.993485 5.876984 5.634940 35 H 2.758445 4.040150 4.998685 5.055735 4.099501 36 H 7.296787 8.316138 9.604965 10.031206 9.209426 37 H 8.304624 9.118425 10.487244 11.129039 10.480138 38 H 10.013873 10.597479 11.981663 12.807394 12.337643 39 H 8.132003 8.174739 9.462069 10.593069 10.567352 40 H 5.898317 6.137696 7.480756 8.486352 8.320408 41 H 2.146034 1.081634 2.145995 3.402901 3.867496 42 H 3.908187 3.404873 2.147690 1.083161 2.162226 43 H 3.410123 3.868862 3.377271 2.162207 1.083386 44 H 2.752628 3.992854 4.928405 4.987662 4.058992 45 H 3.461355 4.469143 5.690063 6.121638 5.430969 46 H 3.332392 3.678425 4.770664 5.476107 5.248271 47 H 4.010178 4.743009 5.666734 5.989934 5.425492 48 H 2.668752 3.205892 3.956675 4.270910 3.875575 31 32 33 34 35 31 C 0.000000 32 H 6.400032 0.000000 33 H 2.983927 4.162712 0.000000 34 H 4.434780 5.025117 4.939664 0.000000 35 H 2.823859 7.125635 4.718036 3.490944 0.000000 36 H 7.845950 8.835329 8.537919 5.235587 5.212377 37 H 9.101480 8.414857 9.218550 5.622294 6.806276 38 H 10.990942 9.137196 10.836989 6.999189 8.928246 39 H 9.422565 7.413930 9.463004 4.995957 8.072191 40 H 7.124762 6.524822 7.563165 2.752396 5.623856 41 H 3.367019 5.154828 4.126335 3.169552 4.522640 42 H 3.386795 7.796362 4.661771 6.930398 6.063020 43 H 2.135602 7.883902 3.961900 6.556511 4.572199 44 H 2.821634 5.160998 2.696266 3.633670 2.562678 45 H 4.113838 4.605328 3.796734 2.539843 3.070284 46 H 4.258929 7.389772 6.180094 2.647915 3.061401 47 H 4.432661 8.586441 6.758224 3.889097 2.512493 48 H 3.076730 7.833383 5.640751 3.742927 2.474022 36 37 38 39 40 36 H 0.000000 37 H 2.336597 0.000000 38 H 4.726901 2.457386 0.000000 39 H 6.291866 4.957340 4.303470 0.000000 40 H 4.747489 4.298099 4.956556 2.472113 0.000000 41 H 8.219289 8.790115 10.065045 7.332825 5.455407 42 H 11.095132 12.212109 13.878758 11.571511 9.507783 43 H 9.719438 11.124029 13.085637 11.529201 9.238645 44 H 5.985813 7.000237 8.945409 8.242332 6.075919 45 H 4.836359 5.447375 7.241171 6.598889 4.561269 46 H 5.816691 6.899142 8.475754 6.380797 4.040714 47 H 5.393026 7.007435 8.908428 7.556052 5.157859 48 H 6.714298 8.125849 9.936792 8.085796 5.700247 41 42 43 44 45 41 H 0.000000 42 H 4.287891 0.000000 43 H 4.950474 2.518494 0.000000 44 H 4.475665 5.984611 4.538790 0.000000 45 H 4.538506 7.176804 6.087520 1.771954 0.000000 46 H 3.518049 6.435981 6.082698 4.762080 4.411308 47 H 4.911893 6.909385 6.005911 4.906906 4.853005 48 H 3.563914 5.172142 4.573759 4.424125 4.756247 46 47 48 46 H 0.000000 47 H 1.775962 0.000000 48 H 1.774635 1.771162 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2319120 0.0729732 0.0655469 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.4767618879 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4343056681 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-13308.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= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 7.33D-15 for 3668. Iteration 1 A*A^-1 deviation from orthogonality is 2.57D-15 for 3664 3556. Iteration 1 A^-1*A deviation from unit magnitude is 7.33D-15 for 3668. Iteration 1 A^-1*A deviation from orthogonality is 2.45D-15 for 3099 758. Error on total polarization charges = 0.01037 SCF Done: E(RwB97XD) = -1794.99735037 A.U. after 2 cycles NFock= 2 Conv=0.83D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000052 0.000001967 0.000001171 2 9 0.000000475 0.000001794 0.000001203 3 9 -0.000001572 -0.000000511 -0.000000678 4 8 -0.000000495 -0.000000368 -0.000000341 5 7 0.000001515 -0.000000325 0.000000122 6 7 0.000001641 -0.000001127 -0.000000291 7 7 0.000002173 -0.000001418 -0.000000464 8 7 -0.000000398 0.000000346 0.000000255 9 7 0.000000103 -0.000003050 -0.000001943 10 6 0.000002092 -0.000001798 -0.000000658 11 6 0.000001769 -0.000000590 0.000000044 12 6 0.000001059 0.000000294 0.000000452 13 6 -0.000000084 0.000000493 0.000000212 14 6 -0.000000528 0.000001256 0.000000663 15 6 -0.000001715 0.000001378 0.000000475 16 6 -0.000000278 0.000001098 0.000000649 17 6 0.000000247 0.000001262 0.000000855 18 6 0.000000026 0.000000386 0.000000175 19 6 -0.000000572 -0.000002352 -0.000001854 20 6 -0.000000029 -0.000000294 -0.000000235 21 6 0.000000471 -0.000000371 -0.000000155 22 6 0.000000698 -0.000001119 -0.000000614 23 6 0.000000142 -0.000001857 -0.000001071 24 6 -0.000000644 -0.000001729 -0.000000982 25 6 -0.000000570 -0.000001051 -0.000000711 26 6 -0.000000351 0.000000525 0.000000270 27 6 -0.000000918 -0.000000061 -0.000000099 28 6 -0.000000978 -0.000000003 -0.000000258 29 6 -0.000000822 0.000000815 0.000000216 30 6 -0.000000356 0.000001357 0.000000887 31 6 -0.000000196 0.000001261 0.000000804 32 1 0.000002300 -0.000002408 -0.000001009 33 1 0.000001767 -0.000000017 0.000000383 34 1 -0.000000436 -0.000000325 -0.000000313 35 1 -0.000000257 0.000001795 0.000001075 36 1 0.000000441 0.000001471 0.000001050 37 1 0.000000898 0.000000145 0.000000306 38 1 0.000000861 -0.000001115 -0.000000511 39 1 -0.000001062 -0.000002233 -0.000001639 40 1 -0.000001011 -0.000000985 -0.000000829 41 1 -0.000001074 -0.000000597 -0.000000621 42 1 -0.000000973 0.000000825 0.000000267 43 1 -0.000000073 0.000001908 0.000001171 44 1 0.000001352 0.000000886 0.000000852 45 1 0.000001258 0.000000252 0.000000419 46 1 -0.000002020 0.000000800 0.000000037 47 1 -0.000002005 0.000001889 0.000000740 48 1 -0.000001922 0.000001502 0.000000521 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003050 RMS 0.000001081 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000000427 RMS 0.000000077 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= 1.16D-10 DEPred=-1.27D-11 R=-9.08D+00 Trust test=-9.08D+00 RLast= 2.80D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 0 0 0 -1 0 0 -1 -1 0 0 0 -1 0 0 ITU= 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 0 ITU= 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 -1 0 0 -1 -1 ITU= 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 0 ITU= -1 -1 0 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 -1 -1 0 -1 Eigenvalues --- 0.00000 0.00001 0.00171 0.00274 0.00444 Eigenvalues --- 0.00565 0.00807 0.00967 0.01080 0.01373 Eigenvalues --- 0.01380 0.01635 0.01672 0.01788 0.01895 Eigenvalues --- 0.01935 0.01975 0.01990 0.02086 0.02097 Eigenvalues --- 0.02165 0.02205 0.02218 0.02292 0.02320 Eigenvalues --- 0.02385 0.02449 0.02660 0.02858 0.03031 Eigenvalues --- 0.03375 0.03610 0.03985 0.04272 0.04491 Eigenvalues --- 0.04742 0.04777 0.05180 0.05283 0.05460 Eigenvalues --- 0.05569 0.06008 0.06217 0.06854 0.06999 Eigenvalues --- 0.07663 0.08113 0.08408 0.09055 0.10386 Eigenvalues --- 0.11678 0.11995 0.12309 0.13221 0.14174 Eigenvalues --- 0.14317 0.14699 0.14885 0.15043 0.15457 Eigenvalues --- 0.15517 0.15743 0.15916 0.16043 0.16572 Eigenvalues --- 0.16966 0.17586 0.17934 0.18595 0.19137 Eigenvalues --- 0.20243 0.20845 0.21342 0.21578 0.22254 Eigenvalues --- 0.22785 0.22808 0.23251 0.23663 0.24052 Eigenvalues --- 0.24438 0.24752 0.25591 0.26581 0.27671 Eigenvalues --- 0.27968 0.28684 0.29196 0.29808 0.30075 Eigenvalues --- 0.31239 0.31894 0.33084 0.33248 0.33718 Eigenvalues --- 0.34087 0.34489 0.34638 0.34974 0.35101 Eigenvalues --- 0.35363 0.35455 0.35492 0.35619 0.35693 Eigenvalues --- 0.35739 0.35767 0.35911 0.36486 0.36670 Eigenvalues --- 0.37231 0.37594 0.39059 0.40057 0.40722 Eigenvalues --- 0.41018 0.41739 0.43582 0.44024 0.44440 Eigenvalues --- 0.45506 0.45815 0.46487 0.47334 0.48253 Eigenvalues --- 0.48571 0.49160 0.50099 0.50681 0.51586 Eigenvalues --- 0.53067 0.53266 0.54228 0.56340 0.58846 Eigenvalues --- 0.61115 0.64651 1.25646 Eigenvalue 1 is 3.10D-07 Eigenvector: D16 D15 D19 D18 D14 1 0.26908 0.26033 0.24925 0.24050 0.21048 D17 D36 D33 D75 D37 1 0.19065 -0.17528 -0.17264 -0.17013 -0.16975 Eigenvalue 2 is 8.80D-06 Eigenvector: D75 D76 D73 D57 D74 1 -0.27011 -0.26209 -0.20363 -0.19998 -0.19560 D65 D60 D54 D59 D58 1 0.18777 -0.18756 -0.18591 -0.17674 -0.16980 En-DIIS/RFO-DIIS IScMMF= 0 using points: 182 181 180 179 178 RFO step: Lambda=-2.69786389D-12. DidBck=T Rises=F RFO-DIIS coefs: 0.61669 0.33126 -0.07336 -0.00053 0.12594 Iteration 1 RMS(Cart)= 0.00001983 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27539 0.00000 0.00000 0.00000 0.00000 3.27539 R2 3.24657 0.00000 0.00000 0.00000 0.00000 3.24657 R3 2.55986 0.00000 0.00000 0.00000 0.00000 2.55986 R4 2.54146 0.00000 0.00000 0.00000 0.00000 2.54146 R5 2.65406 0.00000 0.00000 0.00000 0.00000 2.65406 R6 1.84110 0.00000 0.00000 0.00000 0.00000 1.84110 R7 2.55558 0.00000 0.00000 0.00000 0.00000 2.55558 R8 2.54013 0.00000 0.00000 0.00000 0.00000 2.54013 R9 2.73568 0.00000 0.00000 0.00000 0.00000 2.73568 R10 2.49454 0.00000 0.00000 0.00000 0.00000 2.49454 R11 2.56897 0.00000 0.00000 0.00000 0.00000 2.56897 R12 2.49730 0.00000 0.00000 0.00000 0.00000 2.49730 R13 2.46222 0.00000 0.00000 0.00000 0.00000 2.46222 R14 2.60716 0.00000 0.00000 0.00000 0.00000 2.60716 R15 2.19181 0.00000 0.00000 0.00000 0.00000 2.19181 R16 2.04249 0.00000 0.00000 0.00000 0.00000 2.04248 R17 2.04181 0.00000 0.00000 0.00000 0.00000 2.04181 R18 2.93579 0.00000 0.00000 0.00000 0.00000 2.93579 R19 2.06050 0.00000 0.00000 0.00000 0.00000 2.06050 R20 2.06040 0.00000 0.00000 0.00000 0.00000 2.06040 R21 2.95522 0.00000 0.00000 0.00000 0.00000 2.95522 R22 2.88413 0.00000 0.00000 0.00000 0.00000 2.88413 R23 2.90171 0.00000 0.00000 0.00000 0.00000 2.90171 R24 2.84683 0.00000 0.00000 0.00000 0.00000 2.84684 R25 2.06379 0.00000 0.00000 0.00000 0.00000 2.06379 R26 2.06364 0.00000 0.00000 0.00000 0.00000 2.06364 R27 2.06424 0.00000 0.00000 0.00000 0.00000 2.06424 R28 2.06410 0.00000 0.00000 0.00000 0.00000 2.06411 R29 2.58135 0.00000 0.00000 0.00000 0.00000 2.58135 R30 2.04049 0.00000 0.00000 0.00000 0.00000 2.04049 R31 2.78674 0.00000 0.00000 0.00000 0.00000 2.78674 R32 2.71258 0.00000 0.00000 0.00000 0.00000 2.71258 R33 2.64609 0.00000 0.00000 0.00000 0.00000 2.64609 R34 2.64535 0.00000 0.00000 0.00000 0.00000 2.64536 R35 2.61841 0.00000 0.00000 0.00000 0.00000 2.61841 R36 2.04922 0.00000 0.00000 0.00000 0.00000 2.04922 R37 2.64503 0.00000 0.00000 0.00000 0.00000 2.64503 R38 2.04820 0.00000 0.00000 0.00000 0.00000 2.04820 R39 2.64400 0.00000 0.00000 0.00000 0.00000 2.64400 R40 2.61939 0.00000 0.00000 0.00000 0.00000 2.61939 R41 2.04843 0.00000 0.00000 0.00000 0.00000 2.04843 R42 2.04765 0.00000 0.00000 0.00000 0.00000 2.04765 R43 2.63380 0.00000 0.00000 0.00000 0.00000 2.63380 R44 2.63594 0.00000 0.00000 0.00000 0.00000 2.63594 R45 2.61785 0.00000 0.00000 0.00000 0.00000 2.61785 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61717 0.00000 0.00000 0.00000 0.00000 2.61717 R48 2.62746 0.00000 0.00000 0.00000 0.00000 2.62746 R49 2.04688 0.00000 0.00000 0.00000 0.00000 2.04688 R50 2.61597 0.00000 0.00000 0.00000 0.00000 2.61597 R51 2.04730 0.00000 0.00000 0.00000 0.00000 2.04730 A1 1.56332 0.00000 0.00000 0.00000 0.00000 1.56332 A2 1.86064 0.00000 0.00000 0.00000 0.00000 1.86064 A3 1.91280 0.00000 0.00000 0.00000 0.00000 1.91280 A4 2.11298 0.00000 0.00000 0.00000 0.00000 2.11298 A5 2.25553 0.00000 0.00000 0.00000 0.00000 2.25553 A6 1.78838 0.00000 0.00000 0.00000 0.00000 1.78838 A7 1.78572 0.00000 0.00000 0.00000 0.00000 1.78572 A8 1.95767 0.00000 0.00000 0.00000 0.00000 1.95767 A9 2.00893 0.00000 0.00000 0.00000 0.00000 2.00893 A10 2.12277 0.00000 0.00000 0.00000 0.00000 2.12277 A11 2.15146 0.00000 0.00000 0.00000 0.00000 2.15146 A12 1.92894 0.00000 0.00000 0.00000 0.00000 1.92894 A13 2.14437 0.00000 0.00000 0.00000 0.00000 2.14437 A14 2.20985 0.00000 0.00000 0.00000 0.00000 2.20985 A15 1.95449 0.00000 0.00000 0.00000 0.00000 1.95449 A16 1.90065 0.00000 0.00000 0.00000 0.00000 1.90065 A17 1.86028 0.00000 0.00000 0.00000 0.00000 1.86028 A18 1.93134 0.00000 0.00000 0.00000 0.00000 1.93133 A19 1.91787 0.00000 0.00000 0.00000 0.00000 1.91788 A20 1.89709 0.00000 0.00000 0.00000 0.00000 1.89709 A21 1.91354 0.00000 0.00000 0.00000 0.00000 1.91354 A22 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D51 -1.06626 0.00000 0.00000 0.00001 0.00001 -1.06625 D52 -2.13105 0.00000 0.00000 0.00000 0.00000 -2.13105 D53 1.04244 0.00000 0.00000 0.00001 0.00001 1.04244 D54 1.00704 0.00000 0.00000 0.00001 0.00001 1.00705 D55 3.10351 0.00000 0.00000 0.00001 0.00001 3.10352 D56 -1.08916 0.00000 0.00000 0.00001 0.00001 -1.08915 D57 -1.13155 0.00000 0.00000 0.00001 0.00001 -1.13154 D58 0.96492 0.00000 0.00000 0.00001 0.00001 0.96493 D59 3.05543 0.00000 0.00000 0.00001 0.00001 3.05544 D60 3.08500 0.00000 0.00000 0.00001 0.00001 3.08502 D61 -1.10171 0.00000 0.00000 0.00001 0.00001 -1.10170 D62 0.98880 0.00000 0.00000 0.00001 0.00001 0.98881 D63 2.36968 0.00000 0.00000 -0.00001 -0.00001 2.36967 D64 -0.78750 0.00000 0.00000 0.00000 0.00000 -0.78750 D65 -1.76457 0.00000 0.00000 -0.00001 -0.00001 -1.76458 D66 1.36144 0.00000 0.00000 -0.00001 -0.00001 1.36143 D67 0.30965 0.00000 0.00000 -0.00001 -0.00001 0.30964 D68 -2.84753 0.00000 0.00000 0.00000 0.00000 -2.84753 D69 -0.01466 0.00000 0.00000 0.00000 0.00000 -0.01466 D70 3.13764 0.00000 0.00000 0.00000 0.00000 3.13764 D71 3.10444 0.00000 0.00000 0.00000 0.00000 3.10445 D72 -0.02644 0.00000 0.00000 0.00000 0.00000 -0.02644 D73 2.83198 0.00000 0.00000 0.00001 0.00000 2.83199 D74 -0.30740 0.00000 0.00000 0.00001 0.00001 -0.30739 D75 -0.32080 0.00000 0.00000 0.00001 0.00001 -0.32080 D76 2.82300 0.00000 0.00000 0.00001 0.00001 2.82301 D77 3.13258 0.00000 0.00000 0.00000 0.00000 3.13259 D78 -0.02755 0.00000 0.00000 0.00000 0.00000 -0.02755 D79 -0.01121 0.00000 0.00000 0.00000 0.00000 -0.01121 D80 3.11185 0.00000 0.00000 -0.00001 0.00000 3.11184 D81 -3.13623 0.00000 0.00000 0.00000 0.00000 -3.13623 D82 -0.00114 0.00000 0.00000 0.00000 0.00000 -0.00115 D83 0.00754 0.00000 0.00000 0.00000 0.00000 0.00754 D84 -3.14057 0.00000 0.00000 0.00000 0.00000 -3.14057 D85 0.00728 0.00000 0.00000 0.00000 0.00000 0.00728 D86 3.13921 0.00000 0.00000 0.00000 0.00000 3.13921 D87 -3.11603 0.00000 0.00000 0.00000 0.00000 -3.11602 D88 0.01590 0.00000 0.00000 0.00000 0.00000 0.01590 D89 3.13798 0.00000 0.00000 0.00000 0.00000 3.13798 D90 0.00040 0.00000 0.00000 0.00000 0.00000 0.00040 D91 0.00603 0.00000 0.00000 0.00001 0.00000 0.00603 D92 -3.13155 0.00000 0.00000 0.00001 0.00000 -3.13154 D93 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D94 0.00317 0.00000 0.00000 0.00000 0.00000 0.00317 D95 -0.00402 0.00000 0.00000 0.00000 0.00000 -0.00402 D96 3.14074 0.00000 0.00000 0.00000 0.00000 3.14074 D97 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 D98 -3.13507 0.00000 0.00000 0.00000 0.00000 -3.13507 D99 3.13841 0.00000 0.00000 0.00000 0.00000 3.13841 D100 0.00335 0.00000 0.00000 0.00000 0.00000 0.00335 D101 -3.10965 0.00000 0.00000 0.00001 0.00001 -3.10964 D102 0.02720 0.00000 0.00000 0.00001 0.00001 0.02721 D103 0.00176 0.00000 0.00000 0.00000 0.00000 0.00176 D104 3.13861 0.00000 0.00000 0.00000 0.00000 3.13861 D105 -0.02215 0.00000 0.00000 -0.00001 -0.00001 -0.02216 D106 3.10872 0.00000 0.00000 -0.00001 -0.00001 3.10871 D107 -3.13280 0.00000 0.00000 -0.00001 -0.00001 -3.13280 D108 -0.00193 0.00000 0.00000 0.00000 0.00000 -0.00194 D109 3.13917 0.00000 0.00000 0.00000 0.00000 3.13917 D110 -0.00043 0.00000 0.00000 0.00000 0.00000 -0.00043 D111 0.00235 0.00000 0.00000 0.00000 0.00000 0.00235 D112 -3.13725 0.00000 0.00000 0.00000 0.00000 -3.13725 D113 -3.14042 0.00000 0.00000 0.00000 0.00000 -3.14043 D114 0.00062 0.00000 0.00000 0.00000 0.00000 0.00062 D115 -0.00083 0.00000 0.00000 0.00000 0.00000 -0.00083 D116 3.14022 0.00000 0.00000 0.00000 0.00000 3.14022 D117 0.00069 0.00000 0.00000 0.00000 0.00000 0.00069 D118 3.14116 0.00000 0.00000 0.00000 0.00000 3.14116 D119 -3.14035 0.00000 0.00000 0.00000 0.00000 -3.14035 D120 0.00012 0.00000 0.00000 0.00000 0.00000 0.00012 D121 3.13176 0.00000 0.00000 0.00001 0.00000 3.13177 D122 0.00071 0.00000 0.00000 0.00000 0.00000 0.00072 D123 -0.00873 0.00000 0.00000 0.00000 0.00000 -0.00873 D124 -3.13978 0.00000 0.00000 0.00000 0.00000 -3.13978 Item Value Threshold Converged? Maximum Force 0.000000 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=-4.568408D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992908 7.927691 6.677245 2 9 0 -2.007030 10.812337 2.835651 3 9 0 2.412028 9.469464 -0.000116 4 8 0 1.072976 8.393425 4.471199 5 7 0 1.117253 11.169674 5.084443 6 7 0 2.151753 10.906517 5.914760 7 7 0 2.699678 12.550807 4.462388 8 7 0 -0.511393 7.358179 6.486222 9 7 0 3.789817 4.281917 11.978584 10 6 0 3.071514 11.759281 5.503205 11 6 0 1.464090 12.145282 4.227292 12 6 0 -0.104893 10.396132 5.145305 13 6 0 -0.064494 9.169016 4.193422 14 6 0 -1.365208 8.319440 4.372156 15 6 0 -1.373773 7.104236 3.433530 16 6 0 -1.499393 7.859303 5.800355 17 6 0 -2.209265 7.235666 8.040539 18 6 0 -0.890951 7.007103 7.765328 19 6 0 2.997870 4.744271 11.268428 20 6 0 0.109686 6.428982 8.681393 21 6 0 -0.108394 6.398452 10.064219 22 6 0 0.832832 5.843615 10.916357 23 6 0 2.017526 5.316194 10.389617 24 6 0 2.251297 5.348955 9.010531 25 6 0 1.300609 5.902617 8.167336 26 6 0 0.062447 9.652383 2.751347 27 6 0 1.187971 9.325460 1.997124 28 6 0 1.313252 9.799696 0.701561 29 6 0 0.352937 10.600292 0.105806 30 6 0 -0.775603 10.932599 0.846864 31 6 0 -0.899273 10.457752 2.141290 32 1 0 4.042588 11.816595 5.974308 33 1 0 0.794634 12.524686 3.468798 34 1 0 0.904672 7.946517 5.320402 35 1 0 -2.219808 8.957032 4.135840 36 1 0 -2.757778 7.022058 8.945761 37 1 0 -1.011573 6.825565 10.485836 38 1 0 0.658245 5.825454 11.985911 39 1 0 3.170021 4.940475 8.605430 40 1 0 1.475430 5.924295 7.098183 41 1 0 1.961280 8.705432 2.430128 42 1 0 0.485444 10.953839 -0.909421 43 1 0 -1.558927 11.555879 0.432558 44 1 0 -0.946212 11.045168 4.900688 45 1 0 -0.210307 10.061431 6.177608 46 1 0 -0.494601 6.482317 3.614661 47 1 0 -2.270382 6.502883 3.599934 48 1 0 -1.365045 7.426644 2.389956 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.904180 0.000000 3 F 8.727975 5.419682 0.000000 4 O 4.649189 4.244124 4.789945 0.000000 5 N 5.471827 3.865993 5.515424 2.843517 0.000000 6 N 5.993524 5.175448 6.092506 3.092452 1.352357 7 N 7.660569 5.274623 5.430595 4.464310 2.190559 8 N 2.553184 5.243549 7.421354 2.764467 4.375497 9 N 9.348862 12.642905 13.126241 8.980343 10.105096 10 C 7.268883 5.814134 5.997060 4.048231 2.083779 11 C 6.607206 3.970148 5.092108 3.780065 1.344178 12 C 4.096422 3.020903 5.802497 2.419221 1.447657 13 C 4.035576 2.884007 4.879466 1.404470 2.488590 14 C 2.848913 2.997886 5.891250 2.441316 3.846272 15 C 3.717709 3.809001 5.631742 2.953869 5.045642 16 C 1.733263 4.215160 7.178948 2.944320 4.279944 17 C 1.718012 6.318570 9.539305 4.985349 5.939751 18 C 2.539613 6.326702 8.790620 4.078012 5.342942 19 C 8.191615 11.531790 12.233182 7.951344 9.113957 20 C 3.986080 7.607036 9.482295 4.744756 6.035513 21 C 4.704316 8.679827 10.820096 6.054538 7.004637 22 C 6.078629 9.902062 11.610772 6.935364 7.903102 23 C 6.760626 10.171875 11.196063 6.737151 7.951012 24 C 6.292519 9.279604 9.909399 5.591313 7.112032 25 C 4.975499 7.966975 8.981365 4.462888 6.105713 26 C 5.265209 2.373886 3.622780 2.358820 2.976261 27 C 6.429388 3.622425 2.346918 2.646310 3.596896 28 C 7.599750 4.074807 1.344884 4.030570 4.596184 29 C 7.843550 3.614756 2.351563 4.944226 5.069043 30 C 6.923818 2.342253 3.608203 4.795878 4.647169 31 C 5.599946 1.354618 4.065348 3.685062 3.638043 32 H 8.069442 6.888946 6.622801 4.774518 3.125372 33 H 6.765498 3.343999 4.897317 4.260234 2.133178 34 H 4.127045 4.781728 5.735800 0.974269 3.238767 35 H 2.848852 2.275506 6.230781 3.357461 4.114804 36 H 2.453900 7.229335 10.618164 6.047895 6.865010 37 H 4.432352 8.683929 11.343123 6.555867 7.251085 38 H 6.777334 10.756392 12.649878 7.952194 8.740804 39 H 7.114989 9.724761 9.754062 5.780341 7.444067 40 H 4.914960 7.361363 7.989448 3.627619 5.630048 41 H 6.571671 4.511206 2.587084 2.247755 3.718905 42 H 8.877724 4.500890 2.596523 5.987652 6.030934 43 H 7.363162 2.555094 4.506531 5.765297 5.380625 44 H 4.130832 2.333222 6.146422 3.360553 2.075369 45 H 3.541941 3.867913 6.737310 2.709408 2.045881 46 H 4.208332 4.652244 5.517078 2.615968 5.170072 47 H 3.467270 4.384618 6.609533 3.938438 5.954727 48 H 4.613223 3.474724 4.914452 3.348161 5.237589 6 7 8 9 10 6 N 0.000000 7 N 2.261259 0.000000 8 N 4.473212 6.431972 0.000000 9 N 9.128994 11.227472 7.624292 0.000000 10 C 1.320054 1.359439 5.759622 9.917533 0.000000 11 C 2.203399 1.321514 5.649925 11.283796 2.088244 12 C 2.438238 3.602030 3.345514 9.962233 3.475029 13 C 3.300556 4.376014 2.955636 9.967356 4.273119 14 C 4.630509 5.868212 2.474328 10.036614 5.726804 15 C 5.748319 6.878712 3.182313 10.375263 6.761181 16 C 4.757044 6.436813 1.302951 8.885040 6.015922 17 C 6.083795 8.071654 2.305142 7.760272 7.401877 18 C 5.280917 7.384760 1.379648 6.862052 6.587983 19 C 8.206763 10.361134 6.482047 1.159858 9.080396 20 C 5.645585 7.873043 2.463316 5.387459 6.876438 21 C 6.530615 8.781643 3.726331 4.831207 7.723545 22 C 7.237991 9.493432 4.871031 3.508701 8.325204 23 C 7.161988 9.377473 5.079530 2.595296 8.154832 24 C 6.362406 8.529556 4.247538 3.509266 7.352984 25 C 5.553157 7.738375 2.868476 4.832022 6.673395 26 C 3.993149 4.275923 4.420629 11.308276 4.589796 27 C 4.333184 4.331933 5.187488 11.482006 4.665170 28 C 5.394958 4.861544 6.538550 12.796503 5.476060 29 C 6.088798 5.318976 7.208889 13.881529 6.153521 30 C 5.852663 5.269553 6.681964 13.747356 6.096328 31 C 4.873318 4.766637 5.351283 12.526007 5.363171 32 H 2.099296 2.151366 6.393612 9.637769 1.080836 33 H 3.231559 2.148743 6.123998 12.220099 3.147831 34 H 3.266509 5.015748 1.926270 8.129252 4.389282 35 H 5.106427 6.101082 3.316520 10.930733 6.141692 36 H 6.955537 8.969478 3.347918 7.718639 8.262755 37 H 6.896052 9.101302 4.065805 5.634872 8.114170 38 H 8.056467 10.295690 5.827854 3.491318 9.113707 39 H 6.623461 8.677740 4.887653 3.492279 7.491970 40 H 5.165311 7.235804 2.525467 5.645539 6.256077 41 H 4.125980 4.411600 4.937723 10.681013 4.472405 42 H 7.024832 6.025734 8.283597 14.884021 6.961197 43 H 6.651719 5.946859 7.440757 14.657091 6.869776 44 H 3.262661 3.968825 4.036938 10.875115 4.124937 45 H 2.522418 4.196068 2.737419 9.113456 3.756044 46 H 5.645103 6.910038 3.002212 9.651591 6.643050 47 H 6.656252 7.875450 3.486579 10.576412 7.732271 48 H 6.074671 6.861049 4.184830 11.331535 6.938812 11 12 13 14 15 11 C 0.000000 12 C 2.522693 0.000000 13 C 3.346024 1.553554 0.000000 14 C 4.760565 2.549276 1.563836 0.000000 15 C 5.839149 3.921328 2.560266 1.535516 0.000000 16 C 5.443011 2.968033 2.521213 1.506481 2.487522 17 C 7.220714 4.774862 4.810217 3.917146 4.683999 18 C 6.668193 4.355218 4.256220 3.668892 4.359704 19 C 10.329814 8.891755 8.888878 8.909369 9.277194 20 C 7.372213 5.318670 5.261180 4.931397 5.495151 21 C 8.340772 6.338547 6.491857 6.137537 6.787146 22 C 9.211574 7.410114 7.553896 7.334007 7.902593 23 C 9.215041 7.603502 7.587613 7.528095 7.942616 24 C 8.348002 6.779794 6.569649 6.589190 6.879323 25 C 7.383870 5.594621 5.322110 5.229819 5.568224 26 C 3.218317 2.512410 1.526217 2.538101 3.003523 27 C 3.605729 3.567755 2.533153 3.629267 3.682340 28 C 4.237369 4.702524 3.806446 4.778972 4.685003 29 C 4.539636 5.064370 4.351023 5.133815 5.126176 30 C 4.232507 4.383406 3.849071 4.427631 4.658863 31 C 3.575562 3.107884 2.562995 3.125097 3.625066 32 H 3.131893 4.461676 5.200899 6.636358 7.615697 33 H 1.080478 2.854920 3.538884 4.813011 5.838194 34 H 4.374639 2.655277 1.924544 2.488091 3.075879 35 H 4.872823 2.750072 2.166480 1.092112 2.154499 36 H 8.144664 5.732857 5.869236 4.953818 5.683917 37 H 8.578909 6.487857 6.781091 6.303476 7.067098 38 H 10.039213 8.262407 8.510267 8.263390 8.882995 39 H 8.601601 7.243047 6.914367 7.064441 7.216404 40 H 6.851483 5.129179 4.619222 4.608380 4.789561 41 H 3.912743 3.807850 2.725413 3.871174 3.833174 42 H 5.363124 6.108947 5.433878 6.185468 6.094042 43 H 4.887334 5.066480 4.698356 5.102205 5.371894 44 H 2.733728 1.090368 2.190342 2.807935 4.226855 45 H 3.309045 1.090315 2.180519 2.761881 4.198644 46 H 6.023368 4.220509 2.781781 2.169510 1.092032 47 H 6.795331 4.715390 3.510902 2.171530 1.092348 48 H 5.800461 4.242381 2.824851 2.173982 1.092277 16 17 18 19 20 16 C 0.000000 17 C 2.431309 0.000000 18 C 2.226559 1.365993 0.000000 19 C 7.734896 6.613666 5.702197 0.000000 20 C 3.596573 2.537512 1.474678 4.227601 0.000000 21 C 4.716938 3.034777 2.503548 3.719585 1.400249 22 C 5.972918 4.411632 3.775463 2.453549 2.420879 23 C 6.316442 5.202721 4.266767 1.435438 2.792163 24 C 5.538479 4.939351 3.764799 2.453796 2.421010 25 C 4.155867 3.756636 2.486852 3.720112 1.399862 26 C 3.866643 6.243136 5.748607 10.258994 6.749667 27 C 4.882223 7.240947 6.555064 10.498576 7.364220 28 C 6.137898 8.534809 7.909101 11.834438 8.745742 29 C 6.585745 8.991417 8.551406 12.879938 9.539377 30 C 5.874189 8.214113 7.955373 12.694231 9.079987 31 C 4.527785 6.848288 6.598245 11.451473 7.747383 32 H 6.812046 8.021215 7.118902 8.895893 7.198778 33 H 5.697764 7.609070 7.193406 11.234916 8.049715 34 H 2.453057 4.195361 3.175598 7.072120 3.772424 35 H 2.120051 4.267303 4.329118 9.790063 5.699090 36 H 3.489712 1.079779 2.208776 6.611398 2.940064 37 H 4.822895 2.753567 2.729226 4.584743 2.161137 38 H 6.859523 5.077133 4.648616 2.675366 3.403675 39 H 6.179922 5.875690 4.633381 2.675760 3.403980 40 H 3.778648 4.023023 2.686506 4.593607 2.150935 41 H 4.904143 7.143554 6.283622 9.740681 6.905719 42 H 7.650936 10.059226 9.629249 13.898598 10.611279 43 H 6.517781 8.773172 8.654887 13.585967 9.854574 44 H 3.356359 5.095711 4.951281 9.788013 6.059524 45 H 2.579424 3.930813 3.508995 8.030009 4.423350 46 H 2.771814 4.805830 4.202443 8.590594 5.102919 47 H 2.697435 4.501075 4.416738 9.468527 5.611721 48 H 3.440358 5.716491 5.412523 10.249752 6.538528 21 22 23 24 25 21 C 0.000000 22 C 1.385601 0.000000 23 C 2.407634 1.399688 0.000000 24 C 2.789237 2.426707 1.399143 0.000000 25 C 2.414396 2.789160 2.407570 1.386120 0.000000 26 C 8.005958 9.042544 8.998224 7.904932 6.702740 27 C 8.679053 9.581340 9.337896 8.132105 7.056915 28 C 10.062251 10.964644 10.698421 9.472486 8.421708 29 C 10.818423 11.820503 11.681152 10.510682 9.378406 30 C 10.293847 11.396469 11.419707 10.343339 9.121441 31 C 8.937349 10.064405 10.147819 9.122081 7.867780 32 H 7.957028 8.390642 8.114865 7.365985 6.877714 33 H 9.046866 10.005214 10.067550 9.182799 8.135359 34 H 5.091818 5.978467 5.818418 4.709329 3.526943 35 H 6.793385 8.061475 8.385727 7.534694 6.162446 36 H 2.942630 4.261978 5.272401 5.281506 4.281308 37 H 1.084398 2.133402 3.385690 3.873400 3.401979 38 H 2.146850 1.083862 2.157579 3.408483 3.872997 39 H 3.873212 3.408592 2.157020 1.083982 2.147638 40 H 3.395688 3.872712 3.390751 2.142443 1.083568 41 H 8.239239 9.026598 8.651218 7.392683 6.419331 42 H 11.896426 12.887361 12.720006 11.529892 10.419541 43 H 11.021434 12.176228 12.282822 11.252793 9.998155 44 H 6.996854 8.149198 8.469547 7.717624 6.493460 45 H 5.341680 6.429141 6.724695 6.024315 4.851558 46 H 6.461655 7.448811 7.319197 6.159536 4.928050 47 H 6.817043 7.974624 8.117523 7.145047 5.828676 48 H 7.844148 8.946293 8.938141 7.824752 6.542667 26 27 28 29 30 26 C 0.000000 27 C 1.393748 0.000000 28 C 2.405792 1.385308 0.000000 29 C 2.825208 2.428902 1.384949 0.000000 30 C 2.443017 2.785968 2.380734 1.390394 0.000000 31 C 1.394881 2.378962 2.720501 2.394065 1.384310 32 H 5.559930 5.492957 6.270488 7.037914 7.091339 33 H 3.049748 3.543386 3.918180 3.899757 3.446001 34 H 3.196774 3.609143 4.993485 5.876984 5.634940 35 H 2.758446 4.040149 4.998687 5.055740 4.099508 36 H 7.296784 8.316138 9.604967 10.031207 9.209424 37 H 8.304622 9.118426 10.487244 11.129038 10.480133 38 H 10.013868 10.597477 11.981661 12.807388 12.337635 39 H 8.131998 8.174737 9.462070 10.593069 10.567348 40 H 5.898317 6.137699 7.480762 8.486358 8.320411 41 H 2.146035 1.081634 2.145995 3.402901 3.867496 42 H 3.908188 3.404874 2.147691 1.083161 2.162227 43 H 3.410122 3.868861 3.377270 2.162207 1.083386 44 H 2.752619 3.992845 4.928391 4.987644 4.058974 45 H 3.461356 4.469147 5.690064 6.121634 5.430960 46 H 3.332406 3.678442 4.770690 5.476140 5.248302 47 H 4.010180 4.743010 5.666743 5.989950 5.425508 48 H 2.668755 3.205887 3.956682 4.270931 3.875603 31 32 33 34 35 31 C 0.000000 32 H 6.400037 0.000000 33 H 2.983926 4.162713 0.000000 34 H 4.434779 5.025099 4.939654 0.000000 35 H 2.823863 7.125635 4.718047 3.490946 0.000000 36 H 7.845945 8.835276 8.537896 5.235589 5.212377 37 H 9.101474 8.414797 9.218524 5.622298 6.806279 38 H 10.990933 9.137118 10.836952 6.999190 8.928246 39 H 9.422559 7.413852 9.462966 4.995949 8.072189 40 H 7.124762 6.524768 7.563140 2.752390 5.623856 41 H 3.367019 5.154841 4.126330 3.169552 4.522639 42 H 3.386795 7.796367 4.661755 6.930399 6.063026 43 H 2.135601 7.883904 3.961892 6.556511 4.572207 44 H 2.821619 5.160996 2.696262 3.633671 2.562684 45 H 4.113831 4.605328 3.796734 2.539851 3.070278 46 H 4.258951 7.389759 6.180099 2.647904 3.061402 47 H 4.432670 8.586430 6.758227 3.889094 2.512489 48 H 3.076751 7.833374 5.640758 3.742912 2.474029 36 37 38 39 40 36 H 0.000000 37 H 2.336595 0.000000 38 H 4.726900 2.457385 0.000000 39 H 6.291869 4.957340 4.303471 0.000000 40 H 4.747492 4.298101 4.956557 2.472112 0.000000 41 H 8.219290 8.790119 10.065047 7.332825 5.455411 42 H 11.095134 12.212108 13.878753 11.571512 9.507791 43 H 9.719435 11.124022 13.085626 11.529197 9.238648 44 H 5.985800 7.000228 8.945395 8.242316 6.075909 45 H 4.836328 5.447355 7.241151 6.598874 4.561256 46 H 5.816693 6.899139 8.475751 6.380792 4.040710 47 H 5.393048 7.007452 8.908445 7.556064 5.157870 48 H 6.714311 8.125855 9.936794 8.085789 5.700241 41 42 43 44 45 41 H 0.000000 42 H 4.287891 0.000000 43 H 4.950474 2.518494 0.000000 44 H 4.475661 5.984592 4.538770 0.000000 45 H 4.538516 7.176799 6.087508 1.771954 0.000000 46 H 3.518056 6.436017 6.082730 4.762082 4.411301 47 H 4.911887 6.909404 6.005931 4.906907 4.852996 48 H 3.563896 5.172166 4.573793 4.424128 4.756241 46 47 48 46 H 0.000000 47 H 1.775961 0.000000 48 H 1.774635 1.771162 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2319123 0.0729735 0.0655470 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.4781307259 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4356744869 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-13308.chk" B after Tr= 0.000008 -0.000001 0.000001 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 6.00D-15 for 3635. Iteration 1 A*A^-1 deviation from orthogonality is 2.75D-15 for 3669 3481. Iteration 1 A^-1*A deviation from unit magnitude is 5.88D-15 for 3660. Iteration 1 A^-1*A deviation from orthogonality is 2.15D-15 for 2802 2683. Error on total polarization charges = 0.01037 SCF Done: E(RwB97XD) = -1794.99735037 A.U. after 4 cycles NFock= 4 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 0.000000462 0.000001903 0.000001356 2 9 0.000000300 0.000002003 0.000001601 3 9 -0.000001582 -0.000000530 -0.000000581 4 8 -0.000000597 -0.000000990 0.000000301 5 7 0.000001674 -0.000000101 0.000000051 6 7 0.000001667 -0.000000990 -0.000000462 7 7 0.000001984 -0.000000834 -0.000000807 8 7 -0.000000221 0.000000789 -0.000000387 9 7 -0.000000042 -0.000003071 -0.000001925 10 6 0.000001805 -0.000002222 -0.000001085 11 6 0.000002725 -0.000000385 0.000000542 12 6 0.000000191 -0.000000108 0.000000631 13 6 0.000000135 0.000000452 0.000000796 14 6 -0.000000379 0.000000897 0.000000535 15 6 -0.000001650 0.000001139 0.000000544 16 6 -0.000000282 0.000001131 0.000000523 17 6 -0.000000093 0.000001147 0.000001312 18 6 0.000000169 0.000000435 -0.000000084 19 6 0.000000089 -0.000002595 -0.000001463 20 6 0.000000107 -0.000000335 -0.000000291 21 6 0.000000437 -0.000000078 -0.000000620 22 6 0.000000093 -0.000000751 -0.000000280 23 6 0.000000515 -0.000002085 -0.000001122 24 6 -0.000000332 -0.000002005 -0.000001203 25 6 -0.000001304 -0.000000556 -0.000000661 26 6 -0.000000239 0.000000407 0.000000731 27 6 -0.000000564 -0.000000014 -0.000000453 28 6 -0.000001213 -0.000000090 -0.000000469 29 6 -0.000000608 0.000000779 0.000000496 30 6 -0.000000378 0.000001396 0.000000547 31 6 -0.000000571 0.000001324 0.000000227 32 1 0.000002371 -0.000002200 -0.000000810 33 1 0.000002013 -0.000000224 0.000000670 34 1 -0.000000373 0.000000050 -0.000000739 35 1 -0.000000182 0.000001782 0.000001083 36 1 0.000000281 0.000001416 0.000000854 37 1 0.000000870 0.000000000 0.000000208 38 1 0.000001000 -0.000001315 -0.000000708 39 1 -0.000001283 -0.000002207 -0.000001401 40 1 -0.000001051 -0.000000971 -0.000000846 41 1 -0.000001120 -0.000000496 -0.000000527 42 1 -0.000001018 0.000000758 0.000000320 43 1 -0.000000076 0.000001823 0.000001180 44 1 0.000001110 0.000001085 0.000000964 45 1 0.000001469 0.000000255 0.000000115 46 1 -0.000002125 0.000000886 -0.000000084 47 1 -0.000002266 0.000001633 0.000000703 48 1 -0.000001916 0.000001663 0.000000717 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003071 RMS 0.000001112 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS 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 0.000000207 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= -4.46D-11 DEPred=-4.57D-12 R= 9.76D+00 Trust test= 9.76D+00 RLast= 6.89D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 0 -1 -1 0 0 0 -1 0 ITU= 0 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 ITU= 0 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 -1 0 0 -1 ITU= -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 ITU= 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 -1 -1 0 Eigenvalues --- 0.00000 0.00073 0.00255 0.00462 0.00498 Eigenvalues --- 0.00617 0.00818 0.00894 0.01089 0.01502 Eigenvalues --- 0.01623 0.01755 0.01801 0.01857 0.01920 Eigenvalues --- 0.01947 0.02011 0.02098 0.02118 0.02183 Eigenvalues --- 0.02216 0.02224 0.02243 0.02285 0.02322 Eigenvalues --- 0.02365 0.02479 0.02629 0.02705 0.02933 Eigenvalues --- 0.03069 0.03434 0.03716 0.04236 0.04554 Eigenvalues --- 0.04780 0.04807 0.05230 0.05426 0.05466 Eigenvalues --- 0.05556 0.05721 0.06051 0.06394 0.06939 Eigenvalues --- 0.07351 0.07955 0.08502 0.08869 0.09999 Eigenvalues --- 0.11174 0.11685 0.12979 0.13082 0.13996 Eigenvalues --- 0.14395 0.14671 0.14764 0.14921 0.15548 Eigenvalues --- 0.15591 0.15870 0.15915 0.16084 0.16284 Eigenvalues --- 0.16980 0.17739 0.18757 0.19269 0.19780 Eigenvalues --- 0.19930 0.20856 0.21231 0.21810 0.22040 Eigenvalues --- 0.22337 0.22562 0.23282 0.23491 0.24024 Eigenvalues --- 0.24439 0.24671 0.25019 0.26624 0.27204 Eigenvalues --- 0.28315 0.28485 0.28802 0.29781 0.30689 Eigenvalues --- 0.30751 0.32220 0.32702 0.33129 0.33576 Eigenvalues --- 0.33934 0.34238 0.34572 0.34861 0.35125 Eigenvalues --- 0.35297 0.35422 0.35468 0.35577 0.35651 Eigenvalues --- 0.35717 0.35953 0.36201 0.36253 0.37004 Eigenvalues --- 0.37648 0.37765 0.38575 0.39741 0.40100 Eigenvalues --- 0.41629 0.42324 0.42637 0.43315 0.43828 Eigenvalues --- 0.44918 0.45817 0.46667 0.46957 0.47628 Eigenvalues --- 0.48050 0.48260 0.49280 0.49834 0.50315 Eigenvalues --- 0.51101 0.51539 0.53054 0.53954 0.57935 Eigenvalues --- 0.59638 0.63975 1.26006 Eigenvalue 1 is 3.58D-06 Eigenvector: D13 D91 A84 D18 D59 1 0.24225 0.24199 -0.18725 -0.16181 0.15860 D58 D108 D122 D31 D17 1 0.15795 0.15601 -0.15312 -0.14014 -0.13702 En-DIIS/RFO-DIIS IScMMF= 0 using points: 183 182 181 180 179 RFO step: Lambda=-2.21220301D-11. DidBck=T Rises=F RFO-DIIS coefs: 0.00841 1.09732 0.62306 -0.71367 -0.01513 Iteration 1 RMS(Cart)= 0.00009558 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 3.27539 0.00000 0.00000 0.00002 0.00001 3.27541 R2 3.24657 0.00000 0.00000 -0.00002 -0.00002 3.24656 R3 2.55986 0.00000 0.00000 0.00001 0.00002 2.55987 R4 2.54146 0.00000 0.00000 -0.00001 -0.00001 2.54146 R5 2.65406 0.00000 0.00000 -0.00001 -0.00001 2.65405 R6 1.84110 0.00000 0.00000 -0.00001 -0.00001 1.84109 R7 2.55558 0.00000 0.00000 0.00002 0.00002 2.55560 R8 2.54013 0.00000 0.00000 0.00002 0.00002 2.54015 R9 2.73568 0.00000 0.00000 -0.00001 0.00000 2.73567 R10 2.49454 0.00000 0.00000 -0.00001 -0.00001 2.49453 R11 2.56897 0.00000 0.00000 0.00000 0.00000 2.56897 R12 2.49730 0.00000 0.00000 -0.00003 -0.00004 2.49726 R13 2.46222 0.00000 0.00000 -0.00001 -0.00001 2.46221 R14 2.60716 0.00000 0.00000 0.00000 0.00000 2.60716 R15 2.19181 0.00000 0.00000 0.00000 0.00000 2.19182 R16 2.04248 0.00000 0.00000 0.00000 0.00000 2.04248 R17 2.04181 0.00000 0.00000 0.00000 0.00000 2.04180 R18 2.93579 0.00000 0.00000 0.00002 0.00002 2.93581 R19 2.06050 0.00000 0.00000 0.00000 0.00000 2.06050 R20 2.06040 0.00000 0.00000 0.00001 0.00001 2.06041 R21 2.95522 0.00000 0.00000 0.00001 0.00001 2.95523 R22 2.88413 0.00000 0.00000 0.00002 0.00002 2.88415 R23 2.90171 0.00000 0.00000 0.00000 0.00000 2.90171 R24 2.84684 0.00000 0.00000 -0.00001 -0.00001 2.84683 R25 2.06379 0.00000 0.00000 0.00000 0.00000 2.06379 R26 2.06364 0.00000 0.00000 0.00000 0.00000 2.06364 R27 2.06424 0.00000 0.00000 0.00000 0.00000 2.06424 R28 2.06411 0.00000 0.00000 0.00000 0.00000 2.06410 R29 2.58135 0.00000 0.00000 0.00001 0.00001 2.58136 R30 2.04049 0.00000 0.00000 0.00001 0.00001 2.04050 R31 2.78674 0.00000 0.00000 -0.00003 -0.00003 2.78671 R32 2.71258 0.00000 0.00000 -0.00002 -0.00002 2.71257 R33 2.64609 0.00000 0.00000 0.00000 0.00000 2.64609 R34 2.64536 0.00000 0.00000 0.00000 0.00000 2.64535 R35 2.61841 0.00000 0.00000 -0.00001 -0.00001 2.61840 R36 2.04922 0.00000 0.00000 0.00001 0.00001 2.04922 R37 2.64503 0.00000 0.00000 0.00000 0.00000 2.64503 R38 2.04820 0.00000 0.00000 0.00000 0.00000 2.04820 R39 2.64400 0.00000 0.00000 0.00000 0.00000 2.64399 R40 2.61939 0.00000 0.00000 -0.00001 0.00000 2.61938 R41 2.04843 0.00000 0.00000 0.00000 0.00000 2.04843 R42 2.04765 0.00000 0.00000 0.00000 0.00000 2.04764 R43 2.63380 0.00000 0.00000 0.00001 0.00001 2.63381 R44 2.63594 0.00000 0.00000 -0.00001 -0.00001 2.63594 R45 2.61785 0.00000 0.00000 0.00001 0.00001 2.61787 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04400 R47 2.61717 0.00000 0.00000 0.00001 0.00001 2.61718 R48 2.62746 0.00000 0.00000 -0.00001 -0.00001 2.62746 R49 2.04688 0.00000 0.00000 0.00000 0.00000 2.04688 R50 2.61597 0.00000 0.00000 -0.00001 -0.00001 2.61596 R51 2.04730 0.00000 0.00000 0.00000 0.00000 2.04730 A1 1.56332 0.00000 0.00000 0.00000 0.00000 1.56333 A2 1.86064 0.00000 0.00000 0.00001 0.00001 1.86065 A3 1.91280 0.00000 0.00000 -0.00002 -0.00002 1.91278 A4 2.11298 0.00000 0.00000 0.00000 0.00000 2.11298 A5 2.25553 0.00000 0.00000 0.00002 0.00002 2.25555 A6 1.78838 0.00000 0.00000 0.00000 0.00000 1.78838 A7 1.78572 0.00000 0.00000 0.00000 0.00000 1.78572 A8 1.95767 0.00000 0.00000 -0.00001 -0.00001 1.95766 A9 2.00893 0.00000 0.00000 0.00001 0.00001 2.00894 A10 2.12277 0.00000 0.00000 0.00000 0.00000 2.12276 A11 2.15146 0.00000 0.00000 0.00000 0.00000 2.15146 A12 1.92894 0.00000 0.00000 0.00001 0.00002 1.92895 A13 2.14437 0.00000 0.00000 -0.00004 -0.00004 2.14433 A14 2.20985 0.00000 0.00000 0.00002 0.00002 2.20987 A15 1.95449 0.00000 0.00000 0.00000 0.00000 1.95449 A16 1.90065 0.00000 0.00000 -0.00001 0.00000 1.90064 A17 1.86028 0.00000 0.00000 -0.00002 -0.00002 1.86026 A18 1.93133 0.00000 0.00000 0.00001 0.00001 1.93135 A19 1.91788 0.00000 0.00000 0.00001 0.00001 1.91789 A20 1.89709 0.00000 0.00000 0.00000 0.00000 1.89709 A21 1.91354 0.00000 0.00000 -0.00001 -0.00001 1.91353 A22 1.92945 0.00000 0.00000 0.00000 0.00000 1.92945 A23 1.86964 0.00000 0.00000 0.00000 0.00000 1.86963 A24 1.91501 0.00000 0.00000 -0.00001 -0.00001 1.91500 A25 1.90809 0.00000 0.00000 0.00001 0.00001 1.90810 A26 1.92754 0.00000 0.00000 0.00002 0.00001 1.92756 A27 1.94412 0.00000 0.00000 0.00002 0.00002 1.94414 A28 1.92663 0.00000 0.00000 -0.00003 -0.00003 1.92660 A29 1.88490 0.00000 0.00000 -0.00001 -0.00001 1.88489 A30 1.91484 0.00000 0.00000 0.00001 0.00001 1.91484 A31 1.90223 0.00000 0.00000 0.00001 0.00001 1.90223 A32 1.88995 0.00000 0.00000 0.00001 0.00001 1.88995 A33 1.92285 0.00000 0.00000 0.00001 0.00001 1.92286 A34 1.92531 0.00000 0.00000 -0.00001 -0.00001 1.92530 A35 1.92877 0.00000 0.00000 -0.00001 -0.00001 1.92876 A36 1.89867 0.00000 0.00000 0.00001 0.00001 1.89868 A37 1.89667 0.00000 0.00000 -0.00001 -0.00001 1.89666 A38 1.89083 0.00000 0.00000 0.00001 0.00001 1.89084 A39 1.98477 0.00000 0.00000 0.00000 0.00000 1.98478 A40 2.14638 0.00000 0.00000 0.00000 0.00000 2.14639 A41 2.15193 0.00000 0.00000 -0.00001 -0.00001 2.15193 A42 1.92595 0.00000 0.00000 0.00000 -0.00001 1.92595 A43 2.10973 0.00000 0.00000 -0.00004 -0.00004 2.10970 A44 2.24728 0.00000 0.00000 0.00004 0.00004 2.24733 A45 1.99295 0.00000 0.00000 0.00001 0.00001 1.99295 A46 2.08175 0.00000 0.00000 -0.00001 -0.00001 2.08174 A47 2.20844 0.00000 0.00000 0.00000 0.00000 2.20844 A48 2.11336 0.00000 0.00000 0.00001 0.00001 2.11337 A49 2.09043 0.00000 0.00000 0.00000 0.00000 2.09043 A50 2.07939 0.00000 0.00000 -0.00001 -0.00001 2.07938 A51 2.10630 0.00000 0.00000 0.00000 0.00000 2.10631 A52 2.10029 0.00000 0.00000 0.00002 0.00002 2.10030 A53 2.07645 0.00000 0.00000 -0.00002 -0.00002 2.07643 A54 2.08794 0.00000 0.00000 0.00001 0.00001 2.08795 A55 2.09921 0.00000 0.00000 -0.00001 -0.00001 2.09920 A56 2.09599 0.00000 0.00000 0.00000 0.00000 2.09599 A57 2.09185 0.00000 0.00000 -0.00001 -0.00001 2.09184 A58 2.09286 0.00000 0.00000 0.00002 0.00002 2.09288 A59 2.09847 0.00000 0.00000 -0.00002 -0.00002 2.09846 A60 2.08788 0.00000 0.00000 0.00001 0.00001 2.08789 A61 2.09572 0.00000 0.00000 0.00000 0.00000 2.09571 A62 2.09958 0.00000 0.00000 -0.00001 -0.00001 2.09957 A63 2.10633 0.00000 0.00000 0.00000 0.00000 2.10633 A64 2.08526 0.00000 0.00000 0.00000 0.00000 2.08527 A65 2.09157 0.00000 0.00000 -0.00001 0.00000 2.09157 A66 2.09924 0.00000 0.00000 -0.00002 -0.00002 2.09922 A67 2.13976 0.00000 0.00000 0.00003 0.00003 2.13979 A68 2.04377 0.00000 0.00000 -0.00001 -0.00001 2.04376 A69 2.09304 0.00000 0.00000 0.00000 0.00001 2.09304 A70 2.08884 0.00000 0.00000 -0.00001 -0.00001 2.08883 A71 2.10130 0.00000 0.00000 0.00001 0.00001 2.10131 A72 2.06891 0.00000 0.00000 0.00001 0.00001 2.06892 A73 2.07603 0.00000 0.00000 0.00001 0.00001 2.07604 A74 2.13824 0.00000 0.00000 -0.00002 -0.00002 2.13823 A75 2.06201 0.00000 0.00000 0.00001 0.00001 2.06202 A76 2.10255 0.00000 0.00000 -0.00002 -0.00002 2.10253 A77 2.11863 0.00000 0.00000 0.00001 0.00001 2.11864 A78 2.08163 0.00000 0.00000 -0.00001 -0.00001 2.08163 A79 2.11828 0.00000 0.00000 0.00001 0.00001 2.11829 A80 2.08327 0.00000 0.00000 0.00000 0.00000 2.08327 A81 2.08377 0.00000 0.00000 0.00000 0.00000 2.08377 A82 2.05169 0.00000 0.00000 -0.00001 -0.00001 2.05168 A83 2.14768 0.00000 0.00000 0.00001 0.00001 2.14769 A84 3.14150 0.00000 0.00000 -0.00009 -0.00009 3.14141 A85 3.14190 0.00000 0.00000 0.00002 0.00002 3.14191 D1 0.00026 0.00000 0.00000 -0.00001 -0.00002 0.00024 D2 3.12762 0.00000 -0.00001 -0.00002 -0.00003 3.12760 D3 0.00807 0.00000 0.00000 0.00001 0.00001 0.00808 D4 -3.11310 0.00000 0.00001 0.00005 0.00006 -3.11304 D5 1.26435 0.00000 0.00000 0.00000 -0.00001 1.26434 D6 -0.84909 0.00000 0.00000 0.00001 0.00001 -0.84908 D7 -2.95012 0.00000 0.00000 0.00000 0.00000 -2.95013 D8 0.00508 0.00000 0.00000 0.00000 0.00000 0.00508 D9 3.08666 0.00000 0.00000 -0.00007 -0.00007 3.08659 D10 -0.00609 0.00000 0.00000 -0.00001 -0.00001 -0.00610 D11 -3.14016 0.00000 0.00000 0.00005 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-0.00004 -0.00004 -0.02885 D49 -3.13849 0.00000 -0.00001 -0.00001 -0.00002 -3.13851 D50 2.04344 0.00000 -0.00001 -0.00005 -0.00005 2.04338 D51 -1.06625 0.00000 -0.00001 -0.00002 -0.00003 -1.06628 D52 -2.13105 0.00000 -0.00001 -0.00005 -0.00005 -2.13110 D53 1.04244 0.00000 -0.00001 -0.00002 -0.00003 1.04242 D54 1.00705 0.00000 -0.00002 0.00004 0.00002 1.00707 D55 3.10352 0.00000 -0.00002 0.00006 0.00004 3.10356 D56 -1.08915 0.00000 -0.00002 0.00006 0.00004 -1.08912 D57 -1.13154 0.00000 -0.00002 0.00006 0.00004 -1.13149 D58 0.96493 0.00000 -0.00002 0.00008 0.00006 0.96499 D59 3.05544 0.00000 -0.00002 0.00008 0.00006 3.05550 D60 3.08502 0.00000 -0.00002 0.00004 0.00002 3.08504 D61 -1.10170 0.00000 -0.00002 0.00006 0.00004 -1.10166 D62 0.98881 0.00000 -0.00002 0.00006 0.00004 0.98885 D63 2.36967 0.00000 0.00001 -0.00005 -0.00005 2.36962 D64 -0.78750 0.00000 0.00000 -0.00006 -0.00006 -0.78756 D65 -1.76458 0.00000 0.00001 -0.00005 -0.00004 -1.76462 D66 1.36143 0.00000 0.00000 -0.00005 -0.00005 1.36138 D67 0.30964 0.00000 0.00001 -0.00003 -0.00002 0.30962 D68 -2.84753 0.00000 0.00000 -0.00004 -0.00004 -2.84757 D69 -0.01466 0.00000 0.00000 0.00000 0.00000 -0.01466 D70 3.13764 0.00000 0.00000 0.00001 0.00001 3.13765 D71 3.10445 0.00000 0.00000 -0.00005 -0.00006 3.10439 D72 -0.02644 0.00000 0.00000 -0.00004 -0.00005 -0.02649 D73 2.83199 0.00000 -0.00001 -0.00003 -0.00004 2.83194 D74 -0.30739 0.00000 -0.00001 0.00001 0.00000 -0.30739 D75 -0.32080 0.00000 -0.00001 -0.00004 -0.00006 -0.32085 D76 2.82301 0.00000 -0.00001 0.00000 -0.00001 2.82300 D77 3.13259 0.00000 0.00000 0.00003 0.00003 3.13262 D78 -0.02755 0.00000 0.00000 0.00001 0.00002 -0.02753 D79 -0.01121 0.00000 0.00000 -0.00001 -0.00001 -0.01122 D80 3.11184 0.00000 0.00001 -0.00003 -0.00002 3.11182 D81 -3.13623 0.00000 0.00000 -0.00003 -0.00003 -3.13626 D82 -0.00115 0.00000 0.00000 -0.00003 -0.00003 -0.00118 D83 0.00754 0.00000 0.00000 0.00002 0.00001 0.00755 D84 -3.14057 0.00000 0.00000 0.00001 0.00001 -3.14055 D85 0.00728 0.00000 0.00000 0.00001 0.00001 0.00729 D86 3.13921 0.00000 0.00000 -0.00007 -0.00006 3.13914 D87 -3.11602 0.00000 0.00000 0.00003 0.00002 -3.11600 D88 0.01590 0.00000 0.00000 -0.00005 -0.00005 0.01586 D89 3.13798 0.00000 0.00000 0.00004 0.00004 3.13801 D90 0.00040 0.00000 0.00000 -0.00001 -0.00001 0.00039 D91 0.00603 0.00000 -0.00001 0.00011 0.00011 0.00614 D92 -3.13154 0.00000 -0.00001 0.00006 0.00006 -3.13148 D93 -3.14159 0.00000 0.00000 -0.00004 -0.00003 3.14156 D94 0.00317 0.00000 0.00001 -0.00004 -0.00003 0.00313 D95 -0.00402 0.00000 0.00000 0.00001 0.00002 -0.00400 D96 3.14074 0.00000 0.00000 0.00001 0.00002 3.14076 D97 -0.00001 0.00000 0.00000 -0.00002 -0.00002 -0.00003 D98 -3.13507 0.00000 0.00000 -0.00002 -0.00001 -3.13509 D99 3.13841 0.00000 0.00000 -0.00001 -0.00002 3.13839 D100 0.00335 0.00000 0.00000 -0.00001 -0.00001 0.00333 D101 -3.10964 0.00000 0.00000 0.00001 0.00001 -3.10964 D102 0.02721 0.00000 0.00000 0.00000 -0.00001 0.02720 D103 0.00176 0.00000 0.00000 -0.00002 -0.00002 0.00174 D104 3.13861 0.00000 0.00000 -0.00003 -0.00003 3.13858 D105 -0.02216 0.00000 0.00001 -0.00002 -0.00002 -0.02217 D106 3.10871 0.00000 0.00001 0.00005 0.00005 3.10876 D107 -3.13280 0.00000 0.00001 0.00000 0.00001 -3.13279 D108 -0.00194 0.00000 0.00000 0.00008 0.00008 -0.00186 D109 3.13917 0.00000 0.00000 -0.00001 -0.00001 3.13916 D110 -0.00043 0.00000 0.00000 -0.00005 -0.00005 -0.00048 D111 0.00235 0.00000 0.00000 0.00000 0.00000 0.00236 D112 -3.13725 0.00000 0.00000 -0.00003 -0.00003 -3.13728 D113 -3.14043 0.00000 0.00000 0.00001 0.00001 -3.14041 D114 0.00062 0.00000 0.00000 0.00002 0.00002 0.00064 D115 -0.00083 0.00000 0.00000 0.00005 0.00005 -0.00078 D116 3.14022 0.00000 0.00000 0.00005 0.00006 3.14027 D117 0.00069 0.00000 0.00000 0.00001 0.00001 0.00070 D118 3.14116 0.00000 0.00000 -0.00001 -0.00001 3.14115 D119 -3.14035 0.00000 0.00000 0.00001 0.00000 -3.14035 D120 0.00012 0.00000 0.00000 -0.00002 -0.00002 0.00010 D121 3.13177 0.00000 0.00000 0.00000 -0.00001 3.13176 D122 0.00072 0.00000 0.00000 -0.00008 -0.00008 0.00064 D123 -0.00873 0.00000 -0.00001 0.00002 0.00001 -0.00871 D124 -3.13978 0.00000 0.00000 -0.00005 -0.00005 -3.13983 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000337 0.000006 NO RMS Displacement 0.000096 0.000004 NO Predicted change in Energy=-7.801399D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992901 7.927781 6.677297 2 9 0 -2.007108 10.812275 2.835519 3 9 0 2.412171 9.469592 -0.000010 4 8 0 1.072939 8.393466 4.471217 5 7 0 1.117189 11.169671 5.084522 6 7 0 2.151649 10.906484 5.914895 7 7 0 2.699725 12.550693 4.462485 8 7 0 -0.511402 7.358209 6.486208 9 7 0 3.789797 4.281888 11.978544 10 6 0 3.071472 11.759174 5.503343 11 6 0 1.464142 12.145234 4.227350 12 6 0 -0.104970 10.396146 5.145314 13 6 0 -0.064538 9.169028 4.193420 14 6 0 -1.365244 8.319428 4.372152 15 6 0 -1.373796 7.104197 3.433558 16 6 0 -1.499404 7.859340 5.800365 17 6 0 -2.209252 7.235743 8.040570 18 6 0 -0.890945 7.007148 7.765324 19 6 0 2.997921 4.744263 11.268321 20 6 0 0.109690 6.428998 8.681352 21 6 0 -0.108321 6.398517 10.064191 22 6 0 0.832928 5.843683 10.916297 23 6 0 2.017590 5.316217 10.389530 24 6 0 2.251285 5.348927 9.010432 25 6 0 1.300579 5.902592 8.167262 26 6 0 0.062421 9.652399 2.751335 27 6 0 1.188008 9.325528 1.997173 28 6 0 1.313338 9.799756 0.701605 29 6 0 0.352975 10.600253 0.105782 30 6 0 -0.775617 10.932510 0.846774 31 6 0 -0.899292 10.457726 2.141220 32 1 0 4.042528 11.816450 5.974487 33 1 0 0.794712 12.524663 3.468848 34 1 0 0.904641 7.946556 5.320416 35 1 0 -2.219845 8.957010 4.135823 36 1 0 -2.757798 7.022120 8.945776 37 1 0 -1.011457 6.825679 10.485858 38 1 0 0.658410 5.825617 11.985863 39 1 0 3.169975 4.940403 8.605297 40 1 0 1.475362 5.924235 7.098104 41 1 0 1.961327 8.705556 2.430241 42 1 0 0.485501 10.953751 -0.909459 43 1 0 -1.558967 11.555719 0.432415 44 1 0 -0.946265 11.045201 4.900670 45 1 0 -0.210426 10.061450 6.177621 46 1 0 -0.494639 6.482269 3.614716 47 1 0 -2.270425 6.502871 3.599954 48 1 0 -1.365026 7.426591 2.389982 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.904217 0.000000 3 F 8.728024 5.419691 0.000000 4 O 4.649162 4.244152 4.789933 0.000000 5 N 5.471711 3.866132 5.515407 2.843486 0.000000 6 N 5.993357 5.175586 6.092507 3.092423 1.352366 7 N 7.660463 5.274788 5.430445 4.464195 2.190565 8 N 2.553187 5.243590 7.421337 2.764432 4.375416 9 N 9.348837 12.642981 13.126153 8.980331 10.105044 10 C 7.268725 5.814282 5.996979 4.048136 2.083782 11 C 6.607147 3.970334 5.091993 3.779983 1.344189 12 C 4.096333 3.021001 5.802487 2.419215 1.447656 13 C 4.035549 2.884048 4.879475 1.404464 2.488597 14 C 2.848920 2.997918 5.891311 2.441318 3.846275 15 C 3.717746 3.809012 5.631876 2.953889 5.045668 16 C 1.733271 4.215198 7.178975 2.944295 4.279869 17 C 1.718004 6.318623 9.539316 4.985316 5.939630 18 C 2.539604 6.326751 8.790598 4.077972 5.342835 19 C 8.191596 11.531835 12.233034 7.951280 9.113857 20 C 3.986058 7.607083 9.482229 4.744704 6.035413 21 C 4.704307 8.679881 10.820006 6.054465 7.004490 22 C 6.078615 9.902104 11.610641 6.935276 7.902945 23 C 6.760619 10.171918 11.195926 6.737081 7.950896 24 C 6.292496 9.279635 9.909280 5.591260 7.111962 25 C 4.975476 7.967011 8.981284 4.462849 6.105656 26 C 5.265214 2.373889 3.622794 2.358824 2.976308 27 C 6.429406 3.622431 2.346928 2.646295 3.596888 28 C 7.599795 4.074819 1.344881 4.030561 4.596206 29 C 7.843584 3.614749 2.351568 4.944217 5.069133 30 C 6.923853 2.342250 3.608208 4.795883 4.647308 31 C 5.599984 1.354627 4.065349 3.685072 3.638144 32 H 8.069259 6.889091 6.622720 4.774421 3.125375 33 H 6.765462 3.344185 4.897205 4.260157 2.133166 34 H 4.127023 4.781772 5.735784 0.974264 3.238718 35 H 2.848863 2.275533 6.230844 3.357454 4.114814 36 H 2.453873 7.229387 10.618181 6.047876 6.864909 37 H 4.432368 8.684005 11.343057 6.555804 7.250919 38 H 6.777318 10.756418 12.649718 7.952080 8.740589 39 H 7.114960 9.724783 9.753929 5.780296 7.444029 40 H 4.914942 7.361396 7.989392 3.627613 5.630043 41 H 6.571666 4.511207 2.587109 2.247714 3.718822 42 H 8.877761 4.500886 2.596513 5.987639 6.031041 43 H 7.363196 2.555084 4.506535 5.765301 5.380795 44 H 4.130791 2.333343 6.146406 3.360552 2.075364 45 H 3.541806 3.868003 6.737317 2.709430 2.045869 46 H 4.208351 4.652275 5.517235 2.616023 5.170112 47 H 3.467330 4.384593 6.609681 3.938468 5.954737 48 H 4.613268 3.474712 4.914583 3.348143 5.237612 6 7 8 9 10 6 N 0.000000 7 N 2.261261 0.000000 8 N 4.473086 6.431848 0.000000 9 N 9.128891 11.227312 7.624291 0.000000 10 C 1.320049 1.359442 5.759471 9.917360 0.000000 11 C 2.203401 1.321495 5.649851 11.283700 2.088231 12 C 2.438243 3.602033 3.345481 9.962248 3.475027 13 C 3.300564 4.375980 2.955610 9.967357 4.273092 14 C 4.630492 5.868197 2.474312 10.036602 5.726770 15 C 5.748320 6.878705 3.182282 10.375206 6.761156 16 C 4.756932 6.436723 1.302944 8.885027 6.015800 17 C 6.083609 8.071520 2.305154 7.760250 7.401689 18 C 5.280747 7.384615 1.379650 6.862041 6.587796 19 C 8.206602 10.360920 6.482026 1.159860 9.080163 20 C 5.645420 7.872882 2.463299 5.387462 6.876240 21 C 6.530382 8.781429 3.726317 4.831169 7.723281 22 C 7.237748 9.493187 4.871006 3.508653 8.324914 23 C 7.161803 9.377249 5.079513 2.595288 8.154581 24 C 6.362289 8.529382 4.247512 3.509313 7.352799 25 C 5.553055 7.738231 2.868456 4.832055 6.673236 26 C 3.993209 4.275922 4.420618 11.308276 4.589819 27 C 4.333195 4.331829 5.187463 11.481959 4.665115 28 C 5.394999 4.861476 6.538537 12.796448 5.476043 29 C 6.088908 5.319052 7.208872 13.881497 6.153616 30 C 5.852813 5.269714 6.681965 13.747367 6.096483 31 C 4.873423 4.766729 5.351298 12.526033 5.363265 32 H 2.099288 2.151367 6.393437 9.637542 1.080836 33 H 3.231552 2.148736 6.123940 12.220016 3.147821 34 H 3.266437 5.015621 1.926240 8.129243 4.389155 35 H 5.106419 6.101101 3.316513 10.930729 6.141683 36 H 6.955371 8.969368 3.347943 7.718649 8.262591 37 H 6.895790 9.101081 4.065814 5.634805 8.113886 38 H 8.056154 10.295379 5.827821 3.491237 9.113344 39 H 6.623396 8.677588 4.887623 3.492366 7.491827 40 H 5.165283 7.235709 2.525456 5.645584 6.255984 41 H 4.125908 4.411385 4.937672 10.680928 4.472243 42 H 7.024962 6.025843 8.283576 14.883976 6.961320 43 H 6.651900 5.947092 7.440759 14.657115 6.869984 44 H 3.262663 3.968848 4.036948 10.875155 4.124947 45 H 2.522401 4.196070 2.737393 9.113497 3.756032 46 H 5.645118 6.910025 3.002170 9.651512 6.643026 47 H 6.656238 7.875437 3.486579 10.576380 7.732236 48 H 6.074675 6.861041 4.184784 11.331455 6.938790 11 12 13 14 15 11 C 0.000000 12 C 2.522713 0.000000 13 C 3.346015 1.553562 0.000000 14 C 4.760587 2.549280 1.563842 0.000000 15 C 5.839182 3.921346 2.560287 1.535519 0.000000 16 C 5.442965 2.967983 2.521190 1.506476 2.487527 17 C 7.220635 4.774794 4.810193 3.917143 4.683999 18 C 6.668104 4.355171 4.256192 3.668876 4.359674 19 C 10.329672 8.891734 8.888837 8.909330 9.277106 20 C 7.372112 5.318638 5.261146 4.931364 5.495085 21 C 8.340630 6.338485 6.491810 6.137512 6.787098 22 C 9.211405 7.410048 7.553836 7.333969 7.902525 23 C 9.214892 7.603469 7.587568 7.528059 7.942538 24 C 8.347890 6.779786 6.569613 6.589143 6.879223 25 C 7.383782 5.594619 5.322083 5.229777 5.568132 26 C 3.218333 2.512432 1.526229 2.538128 3.003578 27 C 3.605646 3.567745 2.533153 3.629306 3.682438 28 C 4.237321 4.702535 3.806459 4.779027 4.685115 29 C 4.539711 5.064411 4.351035 5.133845 5.126231 30 C 4.232672 4.383481 3.849096 4.427658 4.658890 31 C 3.575674 3.107945 2.563022 3.125139 3.625114 32 H 3.131878 4.461673 5.200868 6.636312 7.615655 33 H 1.080476 2.854917 3.538870 4.813042 5.838246 34 H 4.374555 2.655272 1.924543 2.488095 3.075886 35 H 4.872875 2.750070 2.166476 1.092111 2.154505 36 H 8.144606 5.732805 5.869220 4.953811 5.683902 37 H 8.578763 6.487786 6.781056 6.303479 7.067092 38 H 10.038988 8.262300 8.510184 8.263344 8.882936 39 H 8.601504 7.243057 6.914333 7.064385 7.216283 40 H 6.851436 5.129212 4.619216 4.608340 4.789458 41 H 3.912566 3.807794 2.725387 3.871200 3.833281 42 H 5.363224 6.108997 5.433889 6.185494 6.094083 43 H 4.887561 5.066571 4.698380 5.102220 5.371890 44 H 2.733770 1.090368 2.190359 2.807974 4.226904 45 H 3.309062 1.090322 2.180541 2.761877 4.198649 46 H 6.023398 4.220546 2.781827 2.169520 1.092030 47 H 6.795357 4.715392 3.510916 2.171525 1.092348 48 H 5.800491 4.242387 2.824844 2.173973 1.092276 16 17 18 19 20 16 C 0.000000 17 C 2.431312 0.000000 18 C 2.226548 1.365998 0.000000 19 C 7.734868 6.613661 5.702185 0.000000 20 C 3.596547 2.537505 1.474664 4.227603 0.000000 21 C 4.716919 3.034782 2.503542 3.719574 1.400251 22 C 5.972889 4.411632 3.775450 2.453536 2.420877 23 C 6.316420 5.202729 4.266765 1.435428 2.792174 24 C 5.538445 4.939342 3.764785 2.453802 2.421008 25 C 4.155836 3.756629 2.486841 3.720116 1.399860 26 C 3.866645 6.243135 5.748595 10.258948 6.749641 27 C 4.882229 7.240941 6.555036 10.498474 7.364164 28 C 6.137922 8.534824 7.909087 11.834328 8.745693 29 C 6.585757 8.991429 8.551393 12.879854 9.539337 30 C 5.874207 8.214140 7.955382 12.694197 9.079978 31 C 4.527813 6.848321 6.598265 11.451459 7.747388 32 H 6.811905 8.020993 7.118682 8.895601 7.198540 33 H 5.697735 7.609015 7.193338 11.234791 8.049632 34 H 2.453037 4.195334 3.175561 7.072063 3.772376 35 H 2.120051 4.267309 4.329113 9.790039 5.699071 36 H 3.489714 1.079784 2.208807 6.611441 2.940101 37 H 4.822903 2.753597 2.729242 4.584720 2.161150 38 H 6.859488 5.077133 4.648599 2.675352 3.403668 39 H 6.179882 5.875678 4.633364 2.675775 3.403975 40 H 3.778623 4.023019 2.686502 4.593608 2.150935 41 H 4.904129 7.143520 6.283562 9.740535 6.905625 42 H 7.650945 10.059239 9.629233 13.898500 10.611233 43 H 6.517795 8.773203 8.654901 13.585950 9.854575 44 H 3.356356 5.095692 4.951280 9.788024 6.059532 45 H 2.579356 3.930713 3.508940 8.030018 4.423330 46 H 2.771811 4.805810 4.202393 8.590478 5.102828 47 H 2.697459 4.501102 4.416737 9.468475 5.611685 48 H 3.440354 5.716493 5.412484 10.249639 6.538449 21 22 23 24 25 21 C 0.000000 22 C 1.385596 0.000000 23 C 2.407637 1.399688 0.000000 24 C 2.789227 2.426693 1.399141 0.000000 25 C 2.414390 2.789150 2.407575 1.386118 0.000000 26 C 8.005921 9.042489 8.998177 7.904891 6.702713 27 C 8.678977 9.581237 9.337796 8.132018 7.056852 28 C 10.062185 10.964545 10.698317 9.472394 8.421644 29 C 10.818377 11.820429 11.681073 10.510604 9.378349 30 C 10.293841 11.396441 11.419674 10.343300 9.121415 31 C 8.937354 10.064391 10.147805 9.122064 7.867774 32 H 7.956709 8.390290 8.114555 7.365757 6.877518 33 H 9.046749 10.005071 10.067421 9.182698 8.135282 34 H 5.091750 5.978386 5.818355 4.709283 3.526909 35 H 6.793377 8.061455 8.385707 7.534659 6.162415 36 H 2.942696 4.262039 5.272462 5.281540 4.281337 37 H 1.084401 2.133390 3.385688 3.873392 3.401983 38 H 2.146838 1.083861 2.157576 3.408471 3.872986 39 H 3.873203 3.408581 2.157016 1.083983 2.147632 40 H 3.395684 3.872700 3.390750 2.142437 1.083567 41 H 8.239118 9.026447 8.651073 7.392560 6.419237 42 H 11.896376 12.887280 12.719915 11.529800 10.419473 43 H 11.021444 12.176219 12.282805 11.252763 9.998136 44 H 6.996840 8.149177 8.469550 7.717643 6.493486 45 H 5.341622 6.429089 6.724690 6.024343 4.851588 46 H 6.461578 7.448712 7.319090 6.159409 4.927932 47 H 6.817033 7.974597 8.117485 7.144979 5.828611 48 H 7.844089 8.946208 8.938039 7.824625 6.542552 26 27 28 29 30 26 C 0.000000 27 C 1.393754 0.000000 28 C 2.405806 1.385315 0.000000 29 C 2.825208 2.428902 1.384954 0.000000 30 C 2.443020 2.785971 2.380744 1.390390 0.000000 31 C 1.394878 2.378958 2.720506 2.394054 1.384307 32 H 5.559952 5.492905 6.270472 7.038013 7.091495 33 H 3.049750 3.543300 3.918128 3.899833 3.446180 34 H 3.196782 3.609128 4.993476 5.876976 5.634950 35 H 2.758462 4.040184 4.998746 5.055777 4.099541 36 H 7.296787 8.316138 9.604987 10.031223 9.209453 37 H 8.304602 9.118370 10.487203 11.129019 10.480154 38 H 10.013789 10.597348 11.981536 12.807293 12.337589 39 H 8.131954 8.174645 9.461964 10.592976 10.567295 40 H 5.898305 6.137659 7.480716 8.486310 8.320387 41 H 2.146033 1.081636 2.146007 3.402908 3.867500 42 H 3.908187 3.404869 2.147684 1.083161 2.162226 43 H 3.410120 3.868862 3.377279 2.162204 1.083384 44 H 2.752633 3.992831 4.928397 4.987681 4.059051 45 H 3.461388 4.469155 5.690088 6.121680 5.431033 46 H 3.332487 3.678569 4.770820 5.476209 5.248343 47 H 4.010219 4.743106 5.666855 5.989993 5.425510 48 H 2.668783 3.205969 3.956787 4.270975 3.875611 31 32 33 34 35 31 C 0.000000 32 H 6.400129 0.000000 33 H 2.984037 4.162703 0.000000 34 H 4.434799 5.024960 4.939580 0.000000 35 H 2.823907 7.125615 4.718109 3.490945 0.000000 36 H 7.845981 8.835077 8.537859 5.235578 5.212374 37 H 9.101502 8.414454 9.218410 5.622241 6.806300 38 H 10.990900 9.136683 10.836758 6.999085 8.928220 39 H 9.422531 7.413672 9.462874 4.995912 8.072143 40 H 7.124761 6.524649 7.563096 2.752395 5.623823 41 H 3.367013 5.154680 4.126169 3.169507 4.522658 42 H 3.386788 7.796498 4.661861 6.930385 6.063063 43 H 2.135597 7.884116 3.962144 6.556522 4.572229 44 H 2.821684 5.161004 2.696279 3.633682 2.562721 45 H 4.113893 4.605312 3.796732 2.539873 3.070260 46 H 4.259014 7.389715 6.180148 2.647930 3.061410 47 H 4.432696 8.586379 6.758272 3.889121 2.512472 48 H 3.076779 7.833337 5.640812 3.742886 2.474037 36 37 38 39 40 36 H 0.000000 37 H 2.336696 0.000000 38 H 4.726968 2.457356 0.000000 39 H 6.291897 4.957333 4.303463 0.000000 40 H 4.747514 4.298110 4.956544 2.472099 0.000000 41 H 8.219263 8.790014 10.064867 7.332702 5.455350 42 H 11.095150 12.212089 13.878652 11.571401 9.507729 43 H 9.719467 11.124063 13.085603 11.529151 9.238624 44 H 5.985792 7.000210 8.945334 8.242346 6.075960 45 H 4.836249 5.447271 7.241051 6.598927 4.561328 46 H 5.816659 6.899103 8.475660 6.380646 4.040581 47 H 5.393048 7.007487 8.908435 7.555972 5.157789 48 H 6.714301 8.125842 9.936717 8.085636 5.700113 41 42 43 44 45 41 H 0.000000 42 H 4.287895 0.000000 43 H 4.950476 2.518500 0.000000 44 H 4.475607 5.984640 4.538870 0.000000 45 H 4.538482 7.176853 6.087595 1.771957 0.000000 46 H 3.518204 6.436069 6.082741 4.762143 4.411326 47 H 4.912004 6.909434 6.005893 4.906937 4.852984 48 H 3.563986 5.172197 4.573771 4.424167 4.756237 46 47 48 46 H 0.000000 47 H 1.775966 0.000000 48 H 1.774624 1.771169 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2319118 0.0729744 0.0655477 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.4821695616 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4397133011 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-13308.chk" B after Tr= 0.000034 0.000045 -0.000045 Rot= 1.000000 -0.000002 0.000001 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 6.77D-15 for 3660. Iteration 1 A*A^-1 deviation from orthogonality is 2.12D-15 for 3611 3361. Iteration 1 A^-1*A deviation from unit magnitude is 6.99D-15 for 3660. Iteration 1 A^-1*A deviation from orthogonality is 2.39D-15 for 2407 74. Error on total polarization charges = 0.01037 SCF Done: E(RwB97XD) = -1794.99735037 A.U. after 5 cycles NFock= 5 Conv=0.58D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001007 0.000002881 -0.000005902 2 9 0.000005761 0.000000492 0.000000970 3 9 -0.000000670 -0.000000838 -0.000000957 4 8 0.000003023 -0.000001138 -0.000004814 5 7 0.000014879 0.000004367 -0.000001965 6 7 -0.000004868 -0.000003240 -0.000005123 7 7 0.000014928 0.000001915 0.000002052 8 7 -0.000000564 -0.000003656 0.000007291 9 7 0.000000432 -0.000002410 -0.000006027 10 6 0.000005068 -0.000000406 0.000001683 11 6 -0.000021285 -0.000010093 0.000002851 12 6 0.000000352 0.000001312 0.000003070 13 6 -0.000003567 0.000004893 -0.000001012 14 6 0.000004628 0.000005243 0.000000233 15 6 -0.000001868 0.000005825 0.000001550 16 6 -0.000010882 0.000002402 -0.000003089 17 6 0.000001373 -0.000000896 0.000001529 18 6 -0.000006124 0.000000316 0.000000798 19 6 0.000002969 -0.000003941 0.000007847 20 6 0.000004968 0.000000307 0.000006439 21 6 -0.000002955 0.000001293 -0.000001641 22 6 0.000003717 0.000002733 0.000004993 23 6 -0.000005835 -0.000002674 -0.000007956 24 6 0.000004578 -0.000004173 -0.000002265 25 6 -0.000001714 -0.000001506 -0.000000630 26 6 0.000007528 -0.000001046 0.000003322 27 6 0.000000136 0.000002681 -0.000003148 28 6 -0.000010717 -0.000001513 0.000006535 29 6 0.000007192 -0.000001926 -0.000002779 30 6 0.000002331 0.000003356 0.000001829 31 6 -0.000012619 -0.000002325 0.000006458 32 1 0.000003090 -0.000001904 -0.000000766 33 1 0.000003358 0.000000674 -0.000002561 34 1 -0.000001656 -0.000001504 0.000002541 35 1 -0.000001722 0.000001888 0.000000286 36 1 0.000006631 0.000002353 0.000000249 37 1 0.000001492 -0.000000408 -0.000002545 38 1 -0.000000158 -0.000004237 0.000000023 39 1 -0.000001361 -0.000001870 -0.000001318 40 1 -0.000001235 -0.000000889 -0.000001809 41 1 -0.000001426 -0.000000146 -0.000002105 42 1 -0.000001708 0.000002134 0.000000001 43 1 -0.000000987 0.000002625 0.000000433 44 1 -0.000000306 0.000000345 -0.000000283 45 1 0.000000732 0.000000053 -0.000004936 46 1 -0.000001197 0.000000148 0.000001737 47 1 -0.000001491 0.000001111 -0.000000163 48 1 -0.000003260 0.000001393 -0.000000927 ------------------------------------------------------------------- Cartesian Forces: Max 0.000021285 RMS 0.000004389 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000014523 RMS 0.000002477 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= 3.91D-09 DEPred=-7.80D-11 R=-5.01D+01 Trust test=-5.01D+01 RLast= 4.65D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 0 -1 -1 0 0 0 -1 ITU= 0 0 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 ITU= 0 0 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 -1 0 0 ITU= -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 -1 ITU= 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 -1 -1 Eigenvalues --- 0.00017 0.00086 0.00253 0.00432 0.00440 Eigenvalues --- 0.00689 0.00796 0.00901 0.01153 0.01419 Eigenvalues --- 0.01518 0.01746 0.01795 0.01869 0.01900 Eigenvalues --- 0.01907 0.02007 0.02062 0.02109 0.02144 Eigenvalues --- 0.02181 0.02210 0.02222 0.02284 0.02298 Eigenvalues --- 0.02330 0.02466 0.02538 0.02658 0.02799 Eigenvalues --- 0.03049 0.03413 0.03763 0.04286 0.04415 Eigenvalues --- 0.04671 0.04734 0.05237 0.05313 0.05400 Eigenvalues --- 0.05569 0.05687 0.05949 0.06406 0.06956 Eigenvalues --- 0.07264 0.07990 0.08388 0.08853 0.10387 Eigenvalues --- 0.11072 0.12615 0.13000 0.13443 0.13904 Eigenvalues --- 0.14241 0.14709 0.14897 0.15125 0.15510 Eigenvalues --- 0.15627 0.15835 0.15895 0.16101 0.16277 Eigenvalues --- 0.16937 0.17794 0.18098 0.18833 0.19869 Eigenvalues --- 0.20034 0.20829 0.21412 0.21856 0.21927 Eigenvalues --- 0.22285 0.22517 0.23071 0.23301 0.24153 Eigenvalues --- 0.24282 0.24597 0.25429 0.26993 0.27324 Eigenvalues --- 0.27647 0.28729 0.29039 0.30111 0.30718 Eigenvalues --- 0.31303 0.32108 0.32332 0.33266 0.33805 Eigenvalues --- 0.34101 0.34481 0.34649 0.34815 0.35057 Eigenvalues --- 0.35343 0.35366 0.35461 0.35575 0.35635 Eigenvalues --- 0.35743 0.35863 0.36103 0.36531 0.36734 Eigenvalues --- 0.37256 0.37502 0.38941 0.39410 0.39596 Eigenvalues --- 0.41635 0.42208 0.42651 0.43165 0.43625 Eigenvalues --- 0.44714 0.45683 0.46173 0.46958 0.47329 Eigenvalues --- 0.48064 0.48313 0.49649 0.49910 0.50157 Eigenvalues --- 0.50968 0.51630 0.52618 0.53799 0.57843 Eigenvalues --- 0.59894 0.63671 1.25770 En-DIIS/RFO-DIIS IScMMF= 0 using points: 184 183 182 181 180 RFO step: Lambda=-2.85934483D-09. DidBck=T Rises=F RFO-DIIS coefs: 0.00553 0.03990 0.38730 0.43575 0.13152 Iteration 1 RMS(Cart)= 0.00010034 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27541 0.00000 -0.00002 0.00000 -0.00002 3.27539 R2 3.24656 0.00001 0.00002 0.00000 0.00002 3.24657 R3 2.55987 0.00000 -0.00001 0.00000 -0.00001 2.55986 R4 2.54146 0.00000 0.00001 0.00000 0.00001 2.54146 R5 2.65405 0.00000 0.00001 0.00000 0.00001 2.65406 R6 1.84109 0.00000 0.00001 0.00000 0.00001 1.84110 R7 2.55560 0.00000 -0.00002 0.00000 -0.00002 2.55558 R8 2.54015 -0.00001 -0.00002 0.00000 -0.00002 2.54013 R9 2.73567 0.00000 0.00001 0.00000 0.00001 2.73568 R10 2.49453 0.00000 0.00001 0.00000 0.00001 2.49454 R11 2.56897 0.00000 0.00000 0.00000 0.00000 2.56897 R12 2.49726 0.00001 0.00003 0.00000 0.00003 2.49730 R13 2.46221 0.00001 0.00001 0.00000 0.00002 2.46222 R14 2.60716 0.00000 0.00000 0.00000 0.00000 2.60716 R15 2.19182 0.00000 0.00000 0.00000 0.00000 2.19181 R16 2.04248 0.00000 0.00000 0.00000 0.00000 2.04249 R17 2.04180 0.00000 0.00000 0.00000 0.00000 2.04181 R18 2.93581 0.00000 -0.00002 0.00000 -0.00002 2.93579 R19 2.06050 0.00000 0.00000 0.00000 0.00000 2.06050 R20 2.06041 0.00000 -0.00001 0.00000 -0.00001 2.06040 R21 2.95523 0.00000 -0.00001 0.00000 -0.00001 2.95522 R22 2.88415 -0.00001 -0.00002 0.00000 -0.00002 2.88413 R23 2.90171 0.00000 0.00000 0.00000 0.00000 2.90171 R24 2.84683 0.00000 0.00001 0.00000 0.00001 2.84683 R25 2.06379 0.00000 0.00000 0.00000 0.00000 2.06379 R26 2.06364 0.00000 0.00000 0.00000 0.00000 2.06364 R27 2.06424 0.00000 0.00000 0.00000 0.00000 2.06424 R28 2.06410 0.00000 0.00000 0.00000 0.00000 2.06410 R29 2.58136 -0.00001 -0.00001 0.00000 -0.00001 2.58135 R30 2.04050 0.00000 -0.00001 0.00000 -0.00001 2.04049 R31 2.78671 0.00001 0.00002 0.00000 0.00002 2.78674 R32 2.71257 0.00001 0.00002 0.00000 0.00002 2.71258 R33 2.64609 0.00000 0.00000 0.00000 0.00000 2.64609 R34 2.64535 0.00000 0.00000 0.00000 0.00000 2.64535 R35 2.61840 0.00000 0.00001 0.00000 0.00001 2.61841 R36 2.04922 0.00000 -0.00001 0.00000 -0.00001 2.04922 R37 2.64503 0.00000 0.00000 0.00000 0.00000 2.64503 R38 2.04820 0.00000 0.00000 0.00000 0.00000 2.04820 R39 2.64399 0.00000 0.00000 0.00000 0.00000 2.64400 R40 2.61938 0.00000 0.00000 0.00000 0.00000 2.61939 R41 2.04843 0.00000 0.00000 0.00000 0.00000 2.04843 R42 2.04764 0.00000 0.00000 0.00000 0.00000 2.04765 R43 2.63381 0.00000 -0.00001 0.00000 -0.00001 2.63380 R44 2.63594 0.00000 0.00001 0.00000 0.00001 2.63595 R45 2.61787 -0.00001 -0.00001 0.00000 -0.00001 2.61785 R46 2.04400 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61718 0.00000 -0.00001 0.00000 -0.00001 2.61717 R48 2.62746 0.00000 0.00001 0.00000 0.00001 2.62747 R49 2.04688 0.00000 0.00000 0.00000 0.00000 2.04688 R50 2.61596 0.00000 0.00001 0.00000 0.00001 2.61597 R51 2.04730 0.00000 0.00000 0.00000 0.00000 2.04730 A1 1.56333 0.00000 0.00000 0.00000 0.00000 1.56333 A2 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0.00000 0.00007 0.00071 D123 -0.00871 0.00000 -0.00002 0.00000 -0.00002 -0.00873 D124 -3.13983 0.00000 0.00005 0.00000 0.00005 -3.13978 Item Value Threshold Converged? Maximum Force 0.000015 0.000002 NO RMS Force 0.000002 0.000001 NO Maximum Displacement 0.000379 0.000006 NO RMS Displacement 0.000100 0.000004 NO Predicted change in Energy=-4.038269D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992907 7.927688 6.677248 2 9 0 -2.007028 10.812335 2.835650 3 9 0 2.412034 9.469450 -0.000108 4 8 0 1.072978 8.393434 4.471210 5 7 0 1.117256 11.169694 5.084437 6 7 0 2.151763 10.906546 5.914749 7 7 0 2.699674 12.550831 4.462367 8 7 0 -0.511390 7.358188 6.486228 9 7 0 3.789816 4.281907 11.978584 10 6 0 3.071518 11.759310 5.503185 11 6 0 1.464087 12.145299 4.227279 12 6 0 -0.104888 10.396147 5.145309 13 6 0 -0.064488 9.169026 4.193431 14 6 0 -1.365205 8.319451 4.372164 15 6 0 -1.373775 7.104251 3.433535 16 6 0 -1.499390 7.859311 5.800361 17 6 0 -2.209267 7.235654 8.040539 18 6 0 -0.890950 7.007100 7.765329 19 6 0 2.997866 4.744255 11.268429 20 6 0 0.109684 6.428974 8.681394 21 6 0 -0.108398 6.398439 10.064218 22 6 0 0.832826 5.843598 10.916356 23 6 0 2.017521 5.316177 10.389616 24 6 0 2.251292 5.348939 9.010531 25 6 0 1.300607 5.902608 8.167336 26 6 0 0.062452 9.652386 2.751353 27 6 0 1.187978 9.325461 1.997134 28 6 0 1.313256 9.799683 0.701566 29 6 0 0.352936 10.600268 0.105803 30 6 0 -0.775606 10.932576 0.846857 31 6 0 -0.899273 10.457744 2.141289 32 1 0 4.042592 11.816635 5.974286 33 1 0 0.794626 12.524695 3.468786 34 1 0 0.904673 7.946529 5.320414 35 1 0 -2.219803 8.957046 4.135850 36 1 0 -2.757784 7.022034 8.945756 37 1 0 -1.011578 6.825549 10.485835 38 1 0 0.658237 5.825431 11.985910 39 1 0 3.170015 4.940456 8.605430 40 1 0 1.475429 5.924288 7.098183 41 1 0 1.961290 8.705443 2.430145 42 1 0 0.485440 10.953803 -0.909428 43 1 0 -1.558933 11.555848 0.432544 44 1 0 -0.946212 11.045178 4.900695 45 1 0 -0.210292 10.061449 6.177614 46 1 0 -0.494598 6.482336 3.614651 47 1 0 -2.270379 6.502892 3.599946 48 1 0 -1.365062 7.426664 2.389962 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.904184 0.000000 3 F 8.727972 5.419684 0.000000 4 O 4.649187 4.244123 4.789944 0.000000 5 N 5.471846 3.865993 5.515422 2.843525 0.000000 6 N 5.993549 5.175449 6.092497 3.092461 1.352357 7 N 7.660589 5.274620 5.430592 4.464322 2.190560 8 N 2.553184 5.243547 7.421347 2.764462 4.375510 9 N 9.348862 12.642909 13.126231 8.980341 10.105121 10 C 7.268907 5.814133 5.997050 4.048241 2.083779 11 C 6.607223 3.970147 5.092109 3.780075 1.344179 12 C 4.096435 3.020907 5.802498 2.419223 1.447660 13 C 4.035579 2.884007 4.879466 1.404470 2.488591 14 C 2.848913 2.997879 5.891247 2.441316 3.846275 15 C 3.717702 3.808984 5.631733 2.953873 5.045646 16 C 1.733262 4.215158 7.178943 2.944318 4.279956 17 C 1.718012 6.318577 9.539301 4.985348 5.939778 18 C 2.539611 6.326704 8.790613 4.078009 5.342965 19 C 8.191614 11.531796 12.233175 7.951344 9.113985 20 C 3.986078 7.607039 9.482288 4.744753 6.035539 21 C 4.704314 8.679832 10.820090 6.054535 7.004665 22 C 6.078627 9.902067 11.610766 6.935362 7.903132 23 C 6.760625 10.171881 11.196057 6.737151 7.951043 24 C 6.292518 9.279609 9.909392 5.591315 7.112063 25 C 4.975497 7.966978 8.981357 4.462888 6.105742 26 C 5.265211 2.373886 3.622781 2.358820 2.976259 27 C 6.429388 3.622426 2.346917 2.646309 3.596892 28 C 7.599749 4.074809 1.344884 4.030570 4.596184 29 C 7.843548 3.614757 2.351563 4.944225 5.069046 30 C 6.923817 2.342255 3.608204 4.795878 4.647175 31 C 5.599947 1.354619 4.065349 3.685063 3.638046 32 H 8.069468 6.888945 6.622793 4.774532 3.125373 33 H 6.765508 3.343995 4.897321 4.260241 2.133177 34 H 4.127042 4.781726 5.735798 0.974268 3.238777 35 H 2.848854 2.275498 6.230780 3.357460 4.114802 36 H 2.453899 7.229344 10.618161 6.047895 6.865043 37 H 4.432348 8.683934 11.343118 6.555864 7.251113 38 H 6.777332 10.756399 12.649874 7.952192 8.740834 39 H 7.114987 9.724767 9.754056 5.780345 7.444100 40 H 4.914959 7.361366 7.989440 3.627621 5.630076 41 H 6.571670 4.511206 2.587085 2.247753 3.718897 42 H 8.877720 4.500891 2.596523 5.987651 6.030938 43 H 7.363162 2.555097 4.506531 5.765297 5.380633 44 H 4.130841 2.333230 6.146431 3.360556 2.075371 45 H 3.541965 3.867921 6.737307 2.709404 2.045881 46 H 4.208336 4.652223 5.517050 2.615967 5.170075 47 H 3.467258 4.384610 6.609527 3.938438 5.954732 48 H 4.613211 3.474697 4.914454 3.348175 5.237592 6 7 8 9 10 6 N 0.000000 7 N 2.261260 0.000000 8 N 4.473233 6.431989 0.000000 9 N 9.129028 11.227513 7.624293 0.000000 10 C 1.320054 1.359440 5.759642 9.917576 0.000000 11 C 2.203399 1.321513 5.649937 11.283824 2.088243 12 C 2.438241 3.602033 3.345519 9.962243 3.475032 13 C 3.300558 4.376017 2.955634 9.967357 4.273121 14 C 4.630517 5.868215 2.474327 10.036615 5.726810 15 C 5.748329 6.878715 3.182315 10.375267 6.761188 16 C 4.757062 6.436826 1.302952 8.885041 6.015938 17 C 6.083831 8.071686 2.305143 7.760272 7.401913 18 C 5.280949 7.384788 1.379648 6.862053 6.588016 19 C 8.206802 10.361179 6.482049 1.159858 9.080444 20 C 5.645623 7.873079 2.463316 5.387460 6.876478 21 C 6.530654 8.781682 3.726330 4.831208 7.723589 22 C 7.238032 9.493476 4.871030 3.508703 8.325252 23 C 7.162031 9.377518 5.079531 2.595296 8.154882 24 C 6.362449 8.529601 4.247540 3.509267 7.353034 25 C 5.553198 7.738414 2.868478 4.832023 6.673439 26 C 3.993145 4.275920 4.420625 11.308274 4.589791 27 C 4.333176 4.331929 5.187483 11.482001 4.665162 28 C 5.394953 4.861542 6.538543 12.796497 5.476054 29 C 6.088797 5.318978 7.208881 13.881526 6.153519 30 C 5.852666 5.269556 6.681958 13.747357 6.096330 31 C 4.873319 4.766637 5.351280 12.526009 5.363170 32 H 2.099296 2.151366 6.393636 9.637822 1.080837 33 H 3.231558 2.148742 6.124004 12.220122 3.147830 34 H 3.266523 5.015763 1.926266 8.129252 4.389297 35 H 5.106429 6.101078 3.316520 10.930733 6.141691 36 H 6.955579 8.969516 3.347919 7.718640 8.262799 37 H 6.896092 9.101341 4.065802 5.634874 8.114214 38 H 8.056509 10.295736 5.827853 3.491319 9.113757 39 H 6.623506 8.677788 4.887656 3.492279 7.492022 40 H 5.165350 7.235840 2.525472 5.645539 6.256118 41 H 4.125967 4.411592 4.937717 10.681005 4.472391 42 H 7.024832 6.025737 8.283589 14.884017 6.961196 43 H 6.651724 5.946865 7.440752 14.657093 6.869780 44 H 3.262663 3.968829 4.036939 10.875123 4.124940 45 H 2.522418 4.196070 2.737429 9.113464 3.756044 46 H 5.645114 6.910038 3.002225 9.651604 6.643056 47 H 6.656262 7.875453 3.486575 10.576404 7.732278 48 H 6.074681 6.861051 4.184834 11.331546 6.938819 11 12 13 14 15 11 C 0.000000 12 C 2.522697 0.000000 13 C 3.346026 1.553554 0.000000 14 C 4.760567 2.549278 1.563837 0.000000 15 C 5.839149 3.921330 2.560267 1.535516 0.000000 16 C 5.443021 2.968040 2.521214 1.506480 2.487522 17 C 7.220741 4.774880 4.810222 3.917146 4.683994 18 C 6.668215 4.355231 4.256221 3.668890 4.359702 19 C 10.329846 8.891769 8.888880 8.909371 9.277197 20 C 7.372240 5.318683 5.261181 4.931396 5.495150 21 C 8.340802 6.338560 6.491858 6.137535 6.787143 22 C 9.211606 7.410127 7.553897 7.334006 7.902591 23 C 9.215075 7.603517 7.587616 7.528096 7.942617 24 C 8.348036 6.779810 6.569654 6.589191 6.879325 25 C 7.383900 5.594636 5.322113 5.229820 5.568226 26 C 3.218315 2.512411 1.526217 2.538099 3.003516 27 C 3.605727 3.567755 2.533153 3.629265 3.682336 28 C 4.237371 4.702527 3.806446 4.778967 4.684991 29 C 4.539641 5.064375 4.351023 5.133807 5.126155 30 C 4.232513 4.383413 3.849072 4.427622 4.658839 31 C 3.575565 3.107890 2.562996 3.125090 3.625047 32 H 3.131892 4.461679 5.200903 6.636366 7.615708 33 H 1.080477 2.854921 3.538884 4.813007 5.838186 34 H 4.374650 2.655278 1.924542 2.488090 3.075885 35 H 4.872819 2.750070 2.166479 1.092112 2.154498 36 H 8.144696 5.732878 5.869242 4.953818 5.683909 37 H 8.578938 6.487871 6.781092 6.303473 7.067093 38 H 10.039247 8.262422 8.510269 8.263388 8.882994 39 H 8.601637 7.243065 6.914372 7.064444 7.216407 40 H 6.851512 5.129195 4.619227 4.608383 4.789564 41 H 3.912737 3.807846 2.725411 3.871175 3.833180 42 H 5.363131 6.108954 5.433878 6.185459 6.094018 43 H 4.887343 5.066489 4.698357 5.102195 5.371866 44 H 2.733733 1.090368 2.190344 2.807933 4.226852 45 H 3.309046 1.090315 2.180518 2.761889 4.198652 46 H 6.023364 4.220510 2.781777 2.169511 1.092032 47 H 6.795333 4.715393 3.510905 2.171532 1.092349 48 H 5.800459 4.242381 2.824857 2.173980 1.092277 16 17 18 19 20 16 C 0.000000 17 C 2.431310 0.000000 18 C 2.226559 1.365993 0.000000 19 C 7.734898 6.613666 5.702198 0.000000 20 C 3.596573 2.537511 1.474677 4.227602 0.000000 21 C 4.716936 3.034775 2.503547 3.719586 1.400248 22 C 5.972917 4.411630 3.775462 2.453550 2.420879 23 C 6.316444 5.202720 4.266768 1.435438 2.792164 24 C 5.538481 4.939349 3.764799 2.453797 2.421010 25 C 4.155868 3.756634 2.486852 3.720113 1.399861 26 C 3.866641 6.243139 5.748606 10.258995 6.749666 27 C 4.882221 7.240946 6.555060 10.498573 7.364216 28 C 6.137893 8.534807 7.909096 11.834435 8.745737 29 C 6.585738 8.991415 8.551401 12.879936 9.539372 30 C 5.874183 8.214114 7.955371 12.694233 9.079986 31 C 4.527781 6.848291 6.598245 11.451477 7.747383 32 H 6.812065 8.021254 7.118940 8.895951 7.198825 33 H 5.697767 7.609090 7.193421 11.234943 8.049735 34 H 2.453054 4.195359 3.175594 7.072121 3.772421 35 H 2.120051 4.267305 4.329118 9.790064 5.699090 36 H 3.489713 1.079779 2.208777 6.611398 2.940065 37 H 4.822892 2.753565 2.729224 4.584744 2.161136 38 H 6.859522 5.077131 4.648615 2.675366 3.403675 39 H 6.179925 5.875688 4.633381 2.675760 3.403980 40 H 3.778651 4.023021 2.686506 4.593608 2.150935 41 H 4.904141 7.143552 6.283616 9.740675 6.905712 42 H 7.650928 10.059224 9.629244 13.898596 10.611274 43 H 6.517775 8.773175 8.654886 13.585971 9.854575 44 H 3.356360 5.095723 4.951288 9.788024 6.059533 45 H 2.579438 3.930840 3.509014 8.030020 4.423366 46 H 2.771822 4.805836 4.202452 8.590607 5.102929 47 H 2.697429 4.501060 4.416726 9.468518 5.611709 48 H 3.440356 5.716483 5.412521 10.249762 6.538530 21 22 23 24 25 21 C 0.000000 22 C 1.385601 0.000000 23 C 2.407635 1.399689 0.000000 24 C 2.789237 2.426707 1.399143 0.000000 25 C 2.414395 2.789160 2.407571 1.386120 0.000000 26 C 8.005957 9.042544 8.998226 7.904934 6.702740 27 C 8.679049 9.581337 9.337894 8.132103 7.056912 28 C 10.062247 10.964642 10.698418 9.472483 8.421703 29 C 10.818421 11.820502 11.681151 10.510680 9.378401 30 C 10.293849 11.396472 11.419709 10.343340 9.121439 31 C 8.937351 10.064408 10.147823 9.122085 7.867781 32 H 7.957079 8.390699 8.114925 7.366045 6.877766 33 H 9.046888 10.005240 10.067577 9.182826 8.135381 34 H 5.091814 5.978465 5.818419 4.709333 3.526945 35 H 6.793383 8.061474 8.385728 7.534696 6.162448 36 H 2.942631 4.261978 5.272401 5.281504 4.281306 37 H 1.084398 2.133402 3.385691 3.873400 3.401978 38 H 2.146850 1.083862 2.157578 3.408482 3.872996 39 H 3.873211 3.408592 2.157019 1.083981 2.147638 40 H 3.395687 3.872711 3.390751 2.142443 1.083568 41 H 8.239232 9.026592 8.651212 7.392678 6.419326 42 H 11.896424 12.887360 12.720004 11.529888 10.419536 43 H 11.021437 12.176232 12.282826 11.252795 9.998155 44 H 6.996863 8.149208 8.469559 7.717637 6.493471 45 H 5.341696 6.429155 6.724710 6.024331 4.851573 46 H 6.461664 7.448821 7.319209 6.159547 4.928061 47 H 6.817029 7.974610 8.117512 7.145037 5.828665 48 H 7.844148 8.946295 8.938148 7.824761 6.542674 26 27 28 29 30 26 C 0.000000 27 C 1.393749 0.000000 28 C 2.405792 1.385308 0.000000 29 C 2.825208 2.428901 1.384949 0.000000 30 C 2.443018 2.785968 2.380735 1.390395 0.000000 31 C 1.394882 2.378963 2.720503 2.394065 1.384310 32 H 5.559927 5.492951 6.270483 7.037912 7.091341 33 H 3.049745 3.543386 3.918185 3.899765 3.446009 34 H 3.196773 3.609142 4.993484 5.876982 5.634938 35 H 2.758445 4.040150 4.998685 5.055734 4.099500 36 H 7.296787 8.316138 9.604966 10.031207 9.209426 37 H 8.304622 9.118424 10.487242 11.129037 10.480136 38 H 10.013869 10.597475 11.981659 12.807389 12.337639 39 H 8.132001 8.174736 9.462067 10.593067 10.567350 40 H 5.898317 6.137696 7.480756 8.486352 8.320408 41 H 2.146034 1.081634 2.145996 3.402901 3.867496 42 H 3.908187 3.404873 2.147691 1.083161 2.162227 43 H 3.410123 3.868862 3.377271 2.162207 1.083386 44 H 2.752625 3.992851 4.928402 4.987658 4.058989 45 H 3.461356 4.469144 5.690064 6.121638 5.430968 46 H 3.332387 3.678421 4.770660 5.476102 5.248265 47 H 4.010178 4.743010 5.666735 5.989934 5.425491 48 H 2.668751 3.205894 3.956676 4.270909 3.875571 31 32 33 34 35 31 C 0.000000 32 H 6.400038 0.000000 33 H 2.983928 4.162712 0.000000 34 H 4.434778 5.025118 4.939660 0.000000 35 H 2.823857 7.125636 4.718037 3.490944 0.000000 36 H 7.845950 8.835324 8.537921 5.235588 5.212378 37 H 9.101478 8.414846 9.218547 5.622294 6.806276 38 H 10.990938 9.137177 10.836980 6.999187 8.928246 39 H 9.422563 7.413916 9.462994 4.995956 8.072192 40 H 7.124762 6.524817 7.563160 2.752396 5.623858 41 H 3.367020 5.154830 4.126326 3.169550 4.522640 42 H 3.386795 7.796367 4.661765 6.930396 6.063020 43 H 2.135602 7.883908 3.961902 6.556509 4.572198 44 H 2.821631 5.160999 2.696266 3.633671 2.562678 45 H 4.113838 4.605328 3.796734 2.539847 3.070283 46 H 4.258924 7.389771 6.180087 2.647913 3.061401 47 H 4.432660 8.586441 6.758222 3.889094 2.512494 48 H 3.076726 7.833386 5.640747 3.742927 2.474020 36 37 38 39 40 36 H 0.000000 37 H 2.336597 0.000000 38 H 4.726901 2.457386 0.000000 39 H 6.291867 4.957340 4.303470 0.000000 40 H 4.747490 4.298099 4.956556 2.472112 0.000000 41 H 8.219289 8.790113 10.065041 7.332822 5.455407 42 H 11.095132 12.212107 13.878754 11.571509 9.507784 43 H 9.719439 11.124027 13.085633 11.529199 9.238646 44 H 5.985816 7.000237 8.945405 8.242330 6.075921 45 H 4.836358 5.447373 7.241166 6.598888 4.561272 46 H 5.816697 6.899147 8.475761 6.380803 4.040720 47 H 5.393028 7.007436 8.908431 7.556055 5.157861 48 H 6.714300 8.125850 9.936795 8.085802 5.700252 41 42 43 44 45 41 H 0.000000 42 H 4.287891 0.000000 43 H 4.950474 2.518493 0.000000 44 H 4.475662 5.984606 4.538787 0.000000 45 H 4.538507 7.176803 6.087520 1.771955 0.000000 46 H 3.518045 6.435976 6.082692 4.762079 4.411310 47 H 4.911893 6.909386 6.005910 4.906907 4.853005 48 H 3.563917 5.172141 4.573754 4.424122 4.756247 46 47 48 46 H 0.000000 47 H 1.775962 0.000000 48 H 1.774634 1.771162 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2319118 0.0729733 0.0655469 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.4769809499 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4345247264 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-13308.chk" B after Tr= -0.000034 -0.000046 0.000047 Rot= 1.000000 0.000002 -0.000001 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 6.44D-15 for 3666. Iteration 1 A*A^-1 deviation from orthogonality is 2.34D-15 for 3611 3361. 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 3658 3481. Error on total polarization charges = 0.01037 SCF Done: E(RwB97XD) = -1794.99735037 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 0.000000022 0.000001869 0.000001265 2 9 0.000000430 0.000001928 0.000001162 3 9 -0.000001397 -0.000000572 -0.000000811 4 8 -0.000000148 -0.000000153 -0.000000331 5 7 0.000001661 -0.000000284 -0.000000186 6 7 0.000001426 -0.000001160 -0.000000290 7 7 0.000002421 -0.000001269 -0.000000526 8 7 -0.000000515 0.000000439 -0.000000366 9 7 -0.000000130 -0.000003235 -0.000001819 10 6 0.000001991 -0.000001729 -0.000000653 11 6 0.000001252 -0.000000880 0.000000336 12 6 0.000001495 0.000000299 0.000000282 13 6 -0.000000616 0.000000554 -0.000000062 14 6 -0.000000613 0.000001339 0.000000675 15 6 -0.000001837 0.000001266 0.000000361 16 6 0.000000086 0.000001132 0.000000885 17 6 0.000000143 0.000001396 0.000000669 18 6 -0.000000004 0.000000425 0.000000413 19 6 -0.000000109 -0.000002332 -0.000001883 20 6 -0.000000025 -0.000000367 -0.000000321 21 6 0.000000438 -0.000000376 -0.000000028 22 6 0.000000663 -0.000001087 -0.000000524 23 6 -0.000000061 -0.000001856 -0.000000825 24 6 -0.000000559 -0.000001677 -0.000001148 25 6 -0.000000674 -0.000001013 -0.000000807 26 6 -0.000000332 0.000000652 0.000000089 27 6 -0.000000990 0.000000095 -0.000000162 28 6 -0.000001520 0.000000169 -0.000000032 29 6 -0.000000727 0.000000679 0.000000322 30 6 -0.000000203 0.000001374 0.000000679 31 6 0.000000064 0.000001108 0.000000959 32 1 0.000002349 -0.000002441 -0.000000992 33 1 0.000001864 0.000000030 0.000000424 34 1 -0.000000416 -0.000000604 0.000000187 35 1 -0.000000202 0.000001699 0.000001248 36 1 0.000000442 0.000001448 0.000001041 37 1 0.000000913 0.000000189 0.000000269 38 1 0.000000913 -0.000001095 -0.000000612 39 1 -0.000001061 -0.000002219 -0.000001617 40 1 -0.000001038 -0.000000959 -0.000000870 41 1 -0.000001035 -0.000000603 -0.000000623 42 1 -0.000001008 0.000000788 0.000000312 43 1 -0.000000144 0.000001902 0.000001166 44 1 0.000001446 0.000000835 0.000000934 45 1 0.000001222 0.000000180 0.000000439 46 1 -0.000001976 0.000000736 0.000000088 47 1 -0.000001972 0.000001918 0.000000702 48 1 -0.000001932 0.000001460 0.000000581 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003235 RMS 0.000001090 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000000551 RMS 0.000000100 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= -4.13D-09 DEPred=-4.04D-09 R= 1.02D+00 Trust test= 1.02D+00 RLast= 4.88D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 0 -1 -1 0 0 0 ITU= -1 0 0 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 ITU= 0 0 0 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 -1 0 ITU= 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 ITU= -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 -1 Eigenvalues --- 0.00082 0.00175 0.00357 0.00459 0.00496 Eigenvalues --- 0.00867 0.00924 0.01029 0.01237 0.01484 Eigenvalues --- 0.01629 0.01677 0.01740 0.01885 0.01911 Eigenvalues --- 0.01946 0.02027 0.02076 0.02121 0.02129 Eigenvalues --- 0.02165 0.02209 0.02234 0.02293 0.02305 Eigenvalues --- 0.02426 0.02521 0.02724 0.02796 0.02954 Eigenvalues --- 0.03414 0.03686 0.04045 0.04089 0.04548 Eigenvalues --- 0.04697 0.04851 0.05072 0.05164 0.05469 Eigenvalues --- 0.05526 0.05736 0.06531 0.06713 0.07060 Eigenvalues --- 0.07973 0.08294 0.08600 0.09831 0.10342 Eigenvalues --- 0.11689 0.11959 0.12542 0.13405 0.13875 Eigenvalues --- 0.14209 0.14603 0.14843 0.15029 0.15355 Eigenvalues --- 0.15619 0.15817 0.15892 0.16068 0.16100 Eigenvalues --- 0.16904 0.17310 0.18714 0.19235 0.19631 Eigenvalues --- 0.20523 0.20886 0.21182 0.21622 0.21893 Eigenvalues --- 0.22179 0.22730 0.23474 0.23587 0.23969 Eigenvalues --- 0.24184 0.24898 0.25815 0.26695 0.27256 Eigenvalues --- 0.28228 0.28574 0.29733 0.30261 0.30729 Eigenvalues --- 0.31256 0.31737 0.32968 0.33432 0.33746 Eigenvalues --- 0.33986 0.34705 0.34784 0.34869 0.34897 Eigenvalues --- 0.35205 0.35333 0.35420 0.35557 0.35606 Eigenvalues --- 0.35707 0.35863 0.35955 0.36627 0.36793 Eigenvalues --- 0.37073 0.37578 0.38841 0.39269 0.40363 Eigenvalues --- 0.40852 0.41732 0.42978 0.43578 0.43838 Eigenvalues --- 0.44922 0.45810 0.46117 0.47010 0.47519 Eigenvalues --- 0.47779 0.48707 0.49690 0.50047 0.51166 Eigenvalues --- 0.51544 0.52828 0.53672 0.54333 0.58378 Eigenvalues --- 0.59485 0.65180 1.24509 En-DIIS/RFO-DIIS IScMMF= 0 using points: 185 184 183 182 181 RFO step: Lambda=-5.36166964D-12. DidBck=T Rises=F RFO-DIIS coefs: 0.05490 0.00553 0.02459 0.45404 0.46094 Iteration 1 RMS(Cart)= 0.00000551 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27539 0.00000 0.00000 0.00000 0.00000 3.27539 R2 3.24657 0.00000 0.00000 0.00000 0.00000 3.24657 R3 2.55986 0.00000 0.00000 0.00000 0.00000 2.55986 R4 2.54146 0.00000 0.00000 0.00000 0.00000 2.54146 R5 2.65406 0.00000 0.00000 0.00000 0.00000 2.65406 R6 1.84110 0.00000 0.00000 0.00000 0.00000 1.84110 R7 2.55558 0.00000 0.00000 0.00000 0.00000 2.55558 R8 2.54013 0.00000 0.00000 0.00000 0.00000 2.54013 R9 2.73568 0.00000 0.00000 0.00000 0.00000 2.73568 R10 2.49454 0.00000 0.00000 0.00000 0.00000 2.49454 R11 2.56897 0.00000 0.00000 0.00000 0.00000 2.56897 R12 2.49730 0.00000 0.00000 0.00000 0.00000 2.49730 R13 2.46222 0.00000 0.00000 0.00000 0.00000 2.46222 R14 2.60716 0.00000 0.00000 0.00000 0.00000 2.60716 R15 2.19181 0.00000 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0.00000 0.01590 D89 3.13797 0.00000 0.00000 0.00000 0.00000 3.13798 D90 0.00040 0.00000 0.00000 0.00000 0.00000 0.00040 D91 0.00603 0.00000 0.00000 0.00000 0.00000 0.00603 D92 -3.13155 0.00000 0.00000 0.00000 0.00000 -3.13155 D93 -3.14158 0.00000 0.00000 0.00000 0.00000 -3.14159 D94 0.00317 0.00000 0.00000 0.00000 0.00000 0.00317 D95 -0.00401 0.00000 0.00000 0.00000 0.00000 -0.00401 D96 3.14074 0.00000 0.00000 0.00000 0.00000 3.14074 D97 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 D98 -3.13507 0.00000 0.00000 0.00000 0.00000 -3.13507 D99 3.13841 0.00000 0.00000 0.00000 0.00000 3.13841 D100 0.00335 0.00000 0.00000 0.00000 0.00000 0.00335 D101 -3.10965 0.00000 0.00000 0.00000 0.00000 -3.10965 D102 0.02720 0.00000 0.00000 0.00000 0.00000 0.02720 D103 0.00176 0.00000 0.00000 0.00000 0.00000 0.00176 D104 3.13861 0.00000 0.00000 0.00000 0.00000 3.13861 D105 -0.02215 0.00000 0.00000 0.00000 0.00000 -0.02215 D106 3.10872 0.00000 0.00000 0.00000 0.00000 3.10872 D107 -3.13280 0.00000 0.00000 0.00000 0.00000 -3.13280 D108 -0.00194 0.00000 0.00000 0.00000 0.00000 -0.00193 D109 3.13917 0.00000 0.00000 0.00000 0.00000 3.13917 D110 -0.00043 0.00000 0.00000 0.00000 0.00000 -0.00043 D111 0.00235 0.00000 0.00000 0.00000 0.00000 0.00235 D112 -3.13725 0.00000 0.00000 0.00000 0.00000 -3.13725 D113 -3.14042 0.00000 0.00000 0.00000 0.00000 -3.14042 D114 0.00062 0.00000 0.00000 0.00000 0.00000 0.00062 D115 -0.00083 0.00000 0.00000 0.00000 0.00000 -0.00083 D116 3.14022 0.00000 0.00000 0.00000 0.00000 3.14022 D117 0.00069 0.00000 0.00000 0.00000 0.00000 0.00069 D118 3.14116 0.00000 0.00000 0.00000 0.00000 3.14116 D119 -3.14035 0.00000 0.00000 0.00000 0.00000 -3.14035 D120 0.00012 0.00000 0.00000 0.00000 0.00000 0.00012 D121 3.13176 0.00000 0.00000 0.00000 0.00000 3.13176 D122 0.00071 0.00000 0.00000 0.00000 0.00000 0.00071 D123 -0.00873 0.00000 0.00000 0.00000 0.00000 -0.00873 D124 -3.13978 0.00000 0.00000 0.00000 0.00000 -3.13978 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000030 0.000006 NO RMS Displacement 0.000006 0.000004 NO Predicted change in Energy=-8.924383D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992907 7.927687 6.677250 2 9 0 -2.007027 10.812336 2.835646 3 9 0 2.412038 9.469447 -0.000103 4 8 0 1.072980 8.393440 4.471217 5 7 0 1.117253 11.169701 5.084433 6 7 0 2.151758 10.906558 5.914750 7 7 0 2.699671 12.550833 4.462356 8 7 0 -0.511389 7.358190 6.486229 9 7 0 3.789811 4.281891 11.978581 10 6 0 3.071514 11.759320 5.503181 11 6 0 1.464084 12.145299 4.227269 12 6 0 -0.104889 10.396150 5.145309 13 6 0 -0.064489 9.169029 4.193432 14 6 0 -1.365205 8.319454 4.372166 15 6 0 -1.373777 7.104252 3.433538 16 6 0 -1.499389 7.859314 5.800364 17 6 0 -2.209265 7.235655 8.040541 18 6 0 -0.890949 7.007100 7.765330 19 6 0 2.997864 4.744245 11.268426 20 6 0 0.109686 6.428974 8.681394 21 6 0 -0.108396 6.398437 10.064219 22 6 0 0.832827 5.843593 10.916356 23 6 0 2.017521 5.316172 10.389615 24 6 0 2.251293 5.348937 9.010530 25 6 0 1.300607 5.902607 8.167336 26 6 0 0.062453 9.652386 2.751354 27 6 0 1.187980 9.325461 1.997138 28 6 0 1.313259 9.799680 0.701568 29 6 0 0.352940 10.600263 0.105802 30 6 0 -0.775603 10.932573 0.846855 31 6 0 -0.899272 10.457744 2.141288 32 1 0 4.042587 11.816648 5.974284 33 1 0 0.794624 12.524691 3.468774 34 1 0 0.904672 7.946536 5.320422 35 1 0 -2.219804 8.957049 4.135854 36 1 0 -2.757781 7.022033 8.945758 37 1 0 -1.011577 6.825547 10.485836 38 1 0 0.658237 5.825424 11.985909 39 1 0 3.170015 4.940454 8.605428 40 1 0 1.475428 5.924289 7.098183 41 1 0 1.961292 8.705444 2.430150 42 1 0 0.485444 10.953796 -0.909429 43 1 0 -1.558930 11.555844 0.432540 44 1 0 -0.946215 11.045180 4.900697 45 1 0 -0.210290 10.061452 6.177614 46 1 0 -0.494601 6.482336 3.614655 47 1 0 -2.270382 6.502895 3.599949 48 1 0 -1.365063 7.426665 2.389965 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.904190 0.000000 3 F 8.727972 5.419683 0.000000 4 O 4.649186 4.244125 4.789945 0.000000 5 N 5.471849 3.865990 5.515419 2.843522 0.000000 6 N 5.993551 5.175447 6.092497 3.092461 1.352357 7 N 7.660592 5.274616 5.430582 4.464317 2.190560 8 N 2.553184 5.243550 7.421343 2.764460 4.375513 9 N 9.348861 12.642916 13.126228 8.980341 10.105135 10 C 7.268909 5.814129 5.997046 4.048239 2.083779 11 C 6.607225 3.970141 5.092100 3.780069 1.344178 12 C 4.096437 3.020908 5.802497 2.419220 1.447659 13 C 4.035580 2.884007 4.879465 1.404471 2.488591 14 C 2.848912 2.997881 5.891247 2.441317 3.846275 15 C 3.717700 3.808985 5.631734 2.953879 5.045647 16 C 1.733262 4.215162 7.178942 2.944317 4.279957 17 C 1.718012 6.318582 9.539299 4.985345 5.939782 18 C 2.539612 6.326708 8.790610 4.078006 5.342970 19 C 8.191614 11.531801 12.233171 7.951342 9.113997 20 C 3.986078 7.607044 9.482284 4.744750 6.035546 21 C 4.704314 8.679837 10.820086 6.054532 7.004672 22 C 6.078627 9.902073 11.610762 6.935359 7.903141 23 C 6.760625 10.171886 11.196052 6.737149 7.951053 24 C 6.292517 9.279612 9.909387 5.591312 7.112072 25 C 4.975496 7.966982 8.981352 4.462886 6.105750 26 C 5.265212 2.373887 3.622780 2.358821 2.976257 27 C 6.429388 3.622425 2.346918 2.646310 3.596890 28 C 7.599749 4.074808 1.344884 4.030571 4.596181 29 C 7.843550 3.614757 2.351563 4.944227 5.069044 30 C 6.923820 2.342254 3.608204 4.795879 4.647172 31 C 5.599950 1.354619 4.065349 3.685064 3.638043 32 H 8.069470 6.888942 6.622790 4.774530 3.125373 33 H 6.765512 3.343989 4.897311 4.260236 2.133177 34 H 4.127040 4.781728 5.735800 0.974269 3.238776 35 H 2.848853 2.275501 6.230783 3.357461 4.114800 36 H 2.453900 7.229350 10.618159 6.047892 6.865047 37 H 4.432348 8.683940 11.343115 6.555860 7.251120 38 H 6.777332 10.756405 12.649870 7.952189 8.740845 39 H 7.114986 9.724770 9.754049 5.780343 7.444108 40 H 4.914957 7.361367 7.989433 3.627619 5.630082 41 H 6.571670 4.511206 2.587084 2.247754 3.718895 42 H 8.877723 4.500890 2.596523 5.987652 6.030936 43 H 7.363166 2.555095 4.506532 5.765298 5.380630 44 H 4.130841 2.333233 6.146433 3.360554 2.075371 45 H 3.541969 3.867924 6.737304 2.709398 2.045881 46 H 4.208332 4.652224 5.517052 2.615975 5.170078 47 H 3.467254 4.384609 6.609529 3.938443 5.954733 48 H 4.613210 3.474697 4.914456 3.348181 5.237591 6 7 8 9 10 6 N 0.000000 7 N 2.261260 0.000000 8 N 4.473237 6.431991 0.000000 9 N 9.129046 11.227531 7.624294 0.000000 10 C 1.320054 1.359440 5.759645 9.917595 0.000000 11 C 2.203398 1.321514 5.649938 11.283839 2.088243 12 C 2.438239 3.602033 3.345521 9.962252 3.475031 13 C 3.300559 4.376015 2.955634 9.967361 4.273121 14 C 4.630518 5.868213 2.474327 10.036616 5.726809 15 C 5.748333 6.878713 3.182314 10.375265 6.761189 16 C 4.757064 6.436826 1.302951 8.885042 6.015938 17 C 6.083835 8.071690 2.305143 7.760271 7.401917 18 C 5.280955 7.384793 1.379648 6.862052 6.588021 19 C 8.206817 10.361193 6.482049 1.159859 9.080460 20 C 5.645631 7.873085 2.463316 5.387460 6.876486 21 C 6.530662 8.781690 3.726330 4.831208 7.723598 22 C 7.238042 9.493487 4.871031 3.508702 8.325263 23 C 7.162043 9.377529 5.079532 2.595296 8.154894 24 C 6.362461 8.529609 4.247540 3.509267 7.353045 25 C 5.553209 7.738421 2.868478 4.832023 6.673449 26 C 3.993146 4.275915 4.420624 11.308277 4.589790 27 C 4.333177 4.331921 5.187480 11.482000 4.665159 28 C 5.394953 4.861534 6.538541 12.796497 5.476051 29 C 6.088796 5.318970 7.208880 13.881527 6.153516 30 C 5.852664 5.269549 6.681958 13.747360 6.096326 31 C 4.873318 4.766631 5.351280 12.526013 5.363167 32 H 2.099296 2.151366 6.393640 9.637844 1.080837 33 H 3.231558 2.148742 6.124005 12.220136 3.147829 34 H 3.266524 5.015760 1.926262 8.129251 4.389297 35 H 5.106428 6.101075 3.316518 10.930733 6.141689 36 H 6.955582 8.969521 3.347919 7.718637 8.262802 37 H 6.896098 9.101350 4.065803 5.634874 8.114221 38 H 8.056520 10.295748 5.827854 3.491318 9.113770 39 H 6.623518 8.677796 4.887656 3.492279 7.492034 40 H 5.165360 7.235844 2.525471 5.645540 6.256125 41 H 4.125968 4.411585 4.937714 10.681003 4.472389 42 H 7.024831 6.025729 8.283588 14.884017 6.961192 43 H 6.651722 5.946857 7.440752 14.657097 6.869775 44 H 3.262660 3.968831 4.036939 10.875131 4.124939 45 H 2.522414 4.196070 2.737431 9.113471 3.756042 46 H 5.645121 6.910038 3.002223 9.651601 6.643061 47 H 6.656266 7.875452 3.486575 10.576402 7.732280 48 H 6.074684 6.861047 4.184833 11.331544 6.938820 11 12 13 14 15 11 C 0.000000 12 C 2.522696 0.000000 13 C 3.346023 1.553553 0.000000 14 C 4.760564 2.549277 1.563837 0.000000 15 C 5.839145 3.921330 2.560269 1.535517 0.000000 16 C 5.443020 2.968041 2.521214 1.506480 2.487521 17 C 7.220744 4.774882 4.810223 3.917145 4.683992 18 C 6.668219 4.355234 4.256222 3.668890 4.359700 19 C 10.329858 8.891776 8.888883 8.909371 9.277195 20 C 7.372245 5.318687 5.261182 4.931396 5.495149 21 C 8.340809 6.338565 6.491860 6.137535 6.787142 22 C 9.211616 7.410133 7.553900 7.334006 7.902590 23 C 9.215084 7.603523 7.587619 7.528096 7.942616 24 C 8.348042 6.779815 6.569655 6.589191 6.879324 25 C 7.383905 5.594640 5.322115 5.229820 5.568224 26 C 3.218309 2.512411 1.526217 2.538099 3.003517 27 C 3.605719 3.567754 2.533152 3.629265 3.682337 28 C 4.237363 4.702526 3.806445 4.778967 4.684992 29 C 4.539634 5.064375 4.351023 5.133807 5.126155 30 C 4.232506 4.383413 3.849072 4.427623 4.658839 31 C 3.575558 3.107890 2.562995 3.125091 3.625047 32 H 3.131892 4.461678 5.200903 6.636367 7.615711 33 H 1.080477 2.854922 3.538881 4.813003 5.838181 34 H 4.374647 2.655276 1.924544 2.488092 3.075891 35 H 4.872815 2.750068 2.166479 1.092112 2.154499 36 H 8.144700 5.732881 5.869243 4.953818 5.683907 37 H 8.578946 6.487875 6.781093 6.303473 7.067091 38 H 10.039258 8.262428 8.510272 8.263388 8.882992 39 H 8.601643 7.243069 6.914374 7.064444 7.216406 40 H 6.851514 5.129197 4.619227 4.608382 4.789562 41 H 3.912730 3.807844 2.725411 3.871175 3.833182 42 H 5.363123 6.108954 5.433877 6.185460 6.094018 43 H 4.887335 5.066489 4.698357 5.102196 5.371865 44 H 2.733735 1.090368 2.190344 2.807932 4.226852 45 H 3.309047 1.090315 2.180517 2.761888 4.198652 46 H 6.023363 4.220512 2.781780 2.169511 1.092032 47 H 6.795329 4.715393 3.510905 2.171532 1.092348 48 H 5.800454 4.242381 2.824857 2.173981 1.092277 16 17 18 19 20 16 C 0.000000 17 C 2.431310 0.000000 18 C 2.226558 1.365993 0.000000 19 C 7.734898 6.613665 5.702197 0.000000 20 C 3.596572 2.537511 1.474677 4.227602 0.000000 21 C 4.716936 3.034775 2.503547 3.719586 1.400249 22 C 5.972917 4.411629 3.775462 2.453550 2.420879 23 C 6.316444 5.202720 4.266768 1.435437 2.792164 24 C 5.538481 4.939348 3.764798 2.453796 2.421010 25 C 4.155868 3.756634 2.486851 3.720113 1.399861 26 C 3.866641 6.243139 5.748605 10.258996 6.749666 27 C 4.882219 7.240945 6.555058 10.498572 7.364214 28 C 6.137892 8.534806 7.909094 11.834433 8.745735 29 C 6.585739 8.991416 8.551400 12.879936 9.539372 30 C 5.874184 8.214116 7.955372 12.694235 9.079987 31 C 4.527782 6.848294 6.598247 11.451479 7.747385 32 H 6.812066 8.021258 7.118945 8.895970 7.198833 33 H 5.697767 7.609094 7.193425 11.234953 8.049741 34 H 2.453052 4.195355 3.175590 7.072119 3.772417 35 H 2.120050 4.267304 4.329117 9.790064 5.699089 36 H 3.489713 1.079779 2.208777 6.611396 2.940064 37 H 4.822892 2.753564 2.729224 4.584744 2.161136 38 H 6.859522 5.077131 4.648615 2.675366 3.403675 39 H 6.179924 5.875687 4.633380 2.675760 3.403979 40 H 3.778650 4.023020 2.686505 4.593608 2.150934 41 H 4.904140 7.143550 6.283613 9.740672 6.905709 42 H 7.650929 10.059225 9.629243 13.898595 10.611273 43 H 6.517777 8.773178 8.654888 13.585974 9.854577 44 H 3.356359 5.095724 4.951289 9.788029 6.059535 45 H 2.579439 3.930843 3.509018 8.030026 4.423370 46 H 2.771820 4.805832 4.202448 8.590604 5.102926 47 H 2.697430 4.501058 4.416725 9.468516 5.611709 48 H 3.440355 5.716482 5.412519 10.249759 6.538528 21 22 23 24 25 21 C 0.000000 22 C 1.385601 0.000000 23 C 2.407635 1.399689 0.000000 24 C 2.789237 2.426706 1.399143 0.000000 25 C 2.414395 2.789160 2.407571 1.386120 0.000000 26 C 8.005958 9.042545 8.998226 7.904933 6.702740 27 C 8.679047 9.581336 9.337892 8.132100 7.056909 28 C 10.062246 10.964640 10.698415 9.472479 8.421700 29 C 10.818421 11.820502 11.681150 10.510678 9.378399 30 C 10.293850 11.396474 11.419710 10.343340 9.121439 31 C 8.937354 10.064411 10.147825 9.122086 7.867782 32 H 7.957088 8.390711 8.114939 7.366058 6.877777 33 H 9.046896 10.005249 10.067585 9.182831 8.135386 34 H 5.091810 5.978462 5.818416 4.709331 3.526943 35 H 6.793382 8.061474 8.385728 7.534695 6.162447 36 H 2.942629 4.261976 5.272400 5.281502 4.281305 37 H 1.084398 2.133402 3.385691 3.873399 3.401978 38 H 2.146850 1.083862 2.157578 3.408482 3.872996 39 H 3.873211 3.408591 2.157019 1.083981 2.147638 40 H 3.395686 3.872711 3.390752 2.142444 1.083569 41 H 8.239229 9.026589 8.651209 7.392674 6.419322 42 H 11.896424 12.887360 12.720003 11.529885 10.419533 43 H 11.021440 12.176235 12.282828 11.252795 9.998155 44 H 6.996865 8.149212 8.469563 7.717640 6.493473 45 H 5.341700 6.429161 6.724715 6.024334 4.851577 46 H 6.461661 7.448818 7.319206 6.159544 4.928058 47 H 6.817029 7.974609 8.117512 7.145036 5.828665 48 H 7.844146 8.946294 8.938146 7.824759 6.542672 26 27 28 29 30 26 C 0.000000 27 C 1.393748 0.000000 28 C 2.405792 1.385308 0.000000 29 C 2.825208 2.428902 1.384949 0.000000 30 C 2.443018 2.785968 2.380735 1.390395 0.000000 31 C 1.394882 2.378962 2.720502 2.394065 1.384310 32 H 5.559926 5.492949 6.270480 7.037910 7.091338 33 H 3.049738 3.543376 3.918175 3.899755 3.445999 34 H 3.196775 3.609144 4.993486 5.876984 5.634940 35 H 2.758447 4.040152 4.998688 5.055738 4.099504 36 H 7.296788 8.316137 9.604965 10.031208 9.209429 37 H 8.304623 9.118422 10.487241 11.129038 10.480139 38 H 10.013871 10.597474 11.981658 12.807390 12.337642 39 H 8.132000 8.174732 9.462062 10.593063 10.567348 40 H 5.898316 6.137692 7.480751 8.486348 8.320406 41 H 2.146034 1.081634 2.145996 3.402901 3.867496 42 H 3.908187 3.404874 2.147690 1.083161 2.162227 43 H 3.410123 3.868862 3.377271 2.162207 1.083386 44 H 2.752627 3.992853 4.928404 4.987662 4.058993 45 H 3.461355 4.469141 5.690061 6.121637 5.430969 46 H 3.332389 3.678424 4.770661 5.476103 5.248266 47 H 4.010178 4.743011 5.666735 5.989934 5.425490 48 H 2.668752 3.205895 3.956677 4.270908 3.875570 31 32 33 34 35 31 C 0.000000 32 H 6.400035 0.000000 33 H 2.983919 4.162712 0.000000 34 H 4.434780 5.025118 4.939658 0.000000 35 H 2.823860 7.125635 4.718034 3.490944 0.000000 36 H 7.845953 8.835327 8.537926 5.235583 5.212378 37 H 9.101481 8.414854 9.218555 5.622288 6.806275 38 H 10.990942 9.137190 10.836991 6.999183 8.928245 39 H 9.422562 7.413929 9.462999 4.995955 8.072191 40 H 7.124761 6.524826 7.563162 2.752395 5.623857 41 H 3.367020 5.154829 4.126318 3.169552 4.522642 42 H 3.386795 7.796364 4.661756 6.930398 6.063024 43 H 2.135601 7.883904 3.961894 6.556511 4.572202 44 H 2.821635 5.160998 2.696271 3.633669 2.562675 45 H 4.113839 4.605326 3.796737 2.539841 3.070282 46 H 4.258924 7.389777 6.180084 2.647921 3.061401 47 H 4.432659 8.586444 6.758217 3.889100 2.512494 48 H 3.076726 7.833388 5.640740 3.742932 2.474022 36 37 38 39 40 36 H 0.000000 37 H 2.336595 0.000000 38 H 4.726899 2.457386 0.000000 39 H 6.291864 4.957340 4.303470 0.000000 40 H 4.747488 4.298099 4.956556 2.472113 0.000000 41 H 8.219286 8.790110 10.065038 7.332817 5.455402 42 H 11.095134 12.212108 13.878754 11.571504 9.507779 43 H 9.719443 11.124031 13.085637 11.529198 9.238644 44 H 5.985817 7.000240 8.945410 8.242333 6.075922 45 H 4.836363 5.447377 7.241172 6.598891 4.561273 46 H 5.816693 6.899144 8.475757 6.380801 4.040717 47 H 5.393026 7.007434 8.908429 7.556055 5.157860 48 H 6.714299 8.125849 9.936793 8.085799 5.700249 41 42 43 44 45 41 H 0.000000 42 H 4.287891 0.000000 43 H 4.950474 2.518494 0.000000 44 H 4.475663 5.984610 4.538791 0.000000 45 H 4.538503 7.176803 6.087521 1.771954 0.000000 46 H 3.518050 6.435976 6.082692 4.762080 4.411310 47 H 4.911896 6.909385 6.005909 4.906905 4.853006 48 H 3.563920 5.172141 4.573753 4.424122 4.756247 46 47 48 46 H 0.000000 47 H 1.775962 0.000000 48 H 1.774634 1.771162 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2319118 0.0729733 0.0655469 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.4769890190 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4345327809 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-13308.chk" B after Tr= -0.000001 0.000001 -0.000002 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 9.21D-15 for 3663. Iteration 1 A*A^-1 deviation from orthogonality is 2.49D-15 for 1639 136. Iteration 1 A^-1*A deviation from unit magnitude is 9.44D-15 for 3663. Iteration 1 A^-1*A deviation from orthogonality is 2.13D-15 for 1282 226. Error on total polarization charges = 0.01037 SCF Done: E(RwB97XD) = -1794.99735037 A.U. after 2 cycles NFock= 2 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 0.000000087 0.000002087 0.000001303 2 9 0.000000408 0.000001832 0.000001326 3 9 -0.000001633 -0.000000555 -0.000000740 4 8 -0.000000619 -0.000000520 -0.000000395 5 7 0.000001713 -0.000000668 0.000000231 6 7 0.000001679 -0.000001386 -0.000000608 7 7 0.000002014 -0.000001220 -0.000000420 8 7 -0.000000255 0.000000369 0.000000060 9 7 -0.000000197 -0.000002957 -0.000002052 10 6 0.000002176 -0.000001759 -0.000000511 11 6 0.000001731 -0.000000250 0.000000184 12 6 0.000000897 0.000000589 0.000000431 13 6 -0.000000118 0.000000344 0.000000611 14 6 -0.000000508 0.000001262 0.000000620 15 6 -0.000001765 0.000001402 0.000000487 16 6 -0.000000232 0.000000981 0.000000684 17 6 0.000000216 0.000001100 0.000000789 18 6 -0.000000191 0.000000661 0.000000420 19 6 0.000000011 -0.000002580 -0.000001561 20 6 -0.000000224 -0.000000285 -0.000000187 21 6 0.000000457 -0.000000524 -0.000000140 22 6 0.000000662 -0.000001085 -0.000000674 23 6 -0.000000242 -0.000001761 -0.000001059 24 6 -0.000000652 -0.000001772 -0.000001110 25 6 -0.000000331 -0.000000946 -0.000000765 26 6 -0.000000253 0.000000602 0.000000198 27 6 -0.000000834 -0.000000048 -0.000000462 28 6 -0.000001101 0.000000028 -0.000000010 29 6 -0.000000765 0.000000813 0.000000341 30 6 -0.000000196 0.000001386 0.000000563 31 6 -0.000000105 0.000001094 0.000000926 32 1 0.000002236 -0.000002442 -0.000001060 33 1 0.000001806 -0.000000032 0.000000414 34 1 -0.000000416 -0.000000303 -0.000000532 35 1 -0.000000233 0.000001738 0.000001056 36 1 0.000000411 0.000001483 0.000000914 37 1 0.000000966 0.000000178 0.000000307 38 1 0.000000930 -0.000001076 -0.000000495 39 1 -0.000000980 -0.000002238 -0.000001645 40 1 -0.000000987 -0.000001030 -0.000000841 41 1 -0.000001140 -0.000000587 -0.000000643 42 1 -0.000001013 0.000000805 0.000000307 43 1 -0.000000100 0.000001913 0.000001163 44 1 0.000001316 0.000000890 0.000000871 45 1 0.000001235 0.000000266 0.000000402 46 1 -0.000001941 0.000000779 0.000000078 47 1 -0.000002009 0.000001914 0.000000746 48 1 -0.000001911 0.000001508 0.000000478 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002957 RMS 0.000001085 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000000392 RMS 0.000000113 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= 2.65D-10 DEPred=-8.92D-12 R=-2.97D+01 Trust test=-2.97D+01 RLast= 3.01D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 0 -1 -1 0 0 ITU= 0 -1 0 0 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 ITU= -1 0 0 0 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 -1 ITU= 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 ITU= -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 Eigenvalues --- 0.00196 0.00250 0.00483 0.00647 0.00667 Eigenvalues --- 0.00873 0.01062 0.01131 0.01354 0.01455 Eigenvalues --- 0.01646 0.01680 0.01884 0.01931 0.01950 Eigenvalues --- 0.02044 0.02099 0.02142 0.02164 0.02179 Eigenvalues --- 0.02213 0.02281 0.02286 0.02361 0.02459 Eigenvalues --- 0.02570 0.02618 0.02733 0.02844 0.02925 Eigenvalues --- 0.03265 0.03768 0.04009 0.04452 0.04655 Eigenvalues --- 0.04931 0.05093 0.05290 0.05497 0.05636 Eigenvalues --- 0.05935 0.06205 0.06621 0.06960 0.07476 Eigenvalues --- 0.08128 0.08885 0.09289 0.10103 0.11195 Eigenvalues --- 0.11648 0.12219 0.13045 0.13669 0.14292 Eigenvalues --- 0.14444 0.14632 0.14747 0.15216 0.15368 Eigenvalues --- 0.15430 0.15856 0.15917 0.16103 0.16655 Eigenvalues --- 0.17396 0.17700 0.18357 0.19736 0.20181 Eigenvalues --- 0.20726 0.21360 0.21548 0.21899 0.22166 Eigenvalues --- 0.22831 0.23509 0.23612 0.23873 0.24029 Eigenvalues --- 0.24475 0.24812 0.25980 0.26966 0.27134 Eigenvalues --- 0.28275 0.28460 0.30008 0.30580 0.31261 Eigenvalues --- 0.32231 0.32654 0.33066 0.33402 0.33789 Eigenvalues --- 0.34062 0.34633 0.34821 0.34969 0.35084 Eigenvalues --- 0.35236 0.35406 0.35574 0.35602 0.35753 Eigenvalues --- 0.35801 0.36173 0.36307 0.36485 0.37254 Eigenvalues --- 0.37497 0.37714 0.38724 0.38870 0.40627 Eigenvalues --- 0.41434 0.41636 0.42802 0.43311 0.44162 Eigenvalues --- 0.45586 0.45740 0.46635 0.47228 0.47871 Eigenvalues --- 0.48936 0.48998 0.49573 0.50281 0.50682 Eigenvalues --- 0.51108 0.52163 0.53750 0.54564 0.59346 Eigenvalues --- 0.59895 0.64033 1.23310 En-DIIS/RFO-DIIS IScMMF= 0 using points: 186 185 184 183 182 RFO step: Lambda=-7.39653926D-12. DidBck=T Rises=F RFO-DIIS coefs: 0.25799 0.37850 0.00523 0.14026 0.21802 Iteration 1 RMS(Cart)= 0.00001003 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27539 0.00000 0.00000 0.00000 0.00000 3.27539 R2 3.24657 0.00000 0.00000 0.00000 0.00000 3.24657 R3 2.55986 0.00000 0.00000 0.00000 0.00000 2.55986 R4 2.54146 0.00000 0.00000 0.00000 0.00000 2.54146 R5 2.65406 0.00000 0.00000 0.00000 0.00000 2.65406 R6 1.84110 0.00000 0.00000 0.00000 0.00000 1.84110 R7 2.55558 0.00000 0.00000 0.00000 0.00000 2.55558 R8 2.54013 0.00000 0.00000 0.00000 0.00000 2.54013 R9 2.73568 0.00000 0.00000 0.00000 0.00000 2.73568 R10 2.49454 0.00000 0.00000 0.00000 0.00000 2.49454 R11 2.56897 0.00000 0.00000 0.00000 0.00000 2.56897 R12 2.49730 0.00000 0.00000 0.00000 0.00000 2.49730 R13 2.46222 0.00000 0.00000 0.00000 0.00000 2.46222 R14 2.60716 0.00000 0.00000 0.00000 0.00000 2.60716 R15 2.19182 0.00000 0.00000 0.00000 0.00000 2.19182 R16 2.04249 0.00000 0.00000 0.00000 0.00000 2.04249 R17 2.04181 0.00000 0.00000 0.00000 0.00000 2.04181 R18 2.93579 0.00000 0.00000 0.00000 0.00000 2.93579 R19 2.06050 0.00000 0.00000 0.00000 0.00000 2.06050 R20 2.06040 0.00000 0.00000 0.00000 0.00000 2.06040 R21 2.95522 0.00000 0.00000 0.00000 0.00000 2.95522 R22 2.88413 0.00000 0.00000 0.00000 0.00000 2.88413 R23 2.90171 0.00000 0.00000 0.00000 0.00000 2.90171 R24 2.84683 0.00000 0.00000 0.00000 0.00000 2.84683 R25 2.06379 0.00000 0.00000 0.00000 0.00000 2.06379 R26 2.06364 0.00000 0.00000 0.00000 0.00000 2.06364 R27 2.06424 0.00000 0.00000 0.00000 0.00000 2.06424 R28 2.06410 0.00000 0.00000 0.00000 0.00000 2.06410 R29 2.58135 0.00000 0.00000 0.00000 0.00000 2.58135 R30 2.04049 0.00000 0.00000 0.00000 0.00000 2.04049 R31 2.78674 0.00000 0.00000 0.00000 0.00000 2.78674 R32 2.71258 0.00000 0.00000 0.00000 0.00000 2.71258 R33 2.64609 0.00000 0.00000 0.00000 0.00000 2.64609 R34 2.64535 0.00000 0.00000 0.00000 0.00000 2.64535 R35 2.61841 0.00000 0.00000 0.00000 0.00000 2.61841 R36 2.04922 0.00000 0.00000 0.00000 0.00000 2.04922 R37 2.64503 0.00000 0.00000 0.00000 0.00000 2.64503 R38 2.04820 0.00000 0.00000 0.00000 0.00000 2.04820 R39 2.64400 0.00000 0.00000 0.00000 0.00000 2.64400 R40 2.61939 0.00000 0.00000 0.00000 0.00000 2.61939 R41 2.04843 0.00000 0.00000 0.00000 0.00000 2.04843 R42 2.04765 0.00000 0.00000 0.00000 0.00000 2.04765 R43 2.63380 0.00000 0.00000 0.00000 0.00000 2.63380 R44 2.63595 0.00000 0.00000 0.00000 0.00000 2.63594 R45 2.61785 0.00000 0.00000 0.00000 0.00000 2.61785 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61717 0.00000 0.00000 0.00000 0.00000 2.61717 R48 2.62747 0.00000 0.00000 0.00000 0.00000 2.62747 R49 2.04688 0.00000 0.00000 0.00000 0.00000 2.04688 R50 2.61597 0.00000 0.00000 0.00000 0.00000 2.61597 R51 2.04730 0.00000 0.00000 0.00000 0.00000 2.04730 A1 1.56333 0.00000 0.00000 0.00000 0.00000 1.56332 A2 1.86063 0.00000 0.00000 0.00000 0.00000 1.86063 A3 1.91280 0.00000 0.00000 0.00000 0.00000 1.91280 A4 2.11298 0.00000 0.00000 0.00000 0.00000 2.11298 A5 2.25553 0.00000 0.00000 0.00000 0.00000 2.25553 A6 1.78838 0.00000 0.00000 0.00000 0.00000 1.78838 A7 1.78572 0.00000 0.00000 0.00000 0.00000 1.78572 A8 1.95767 0.00000 0.00000 0.00000 0.00000 1.95767 A9 2.00893 0.00000 0.00000 0.00000 0.00000 2.00893 A10 2.12277 0.00000 0.00000 0.00000 0.00000 2.12277 A11 2.15146 0.00000 0.00000 0.00000 0.00000 2.15146 A12 1.92894 0.00000 0.00000 0.00000 0.00000 1.92894 A13 2.14437 0.00000 0.00000 0.00000 0.00000 2.14437 A14 2.20985 0.00000 0.00000 0.00000 0.00000 2.20985 A15 1.95449 0.00000 0.00000 0.00000 0.00000 1.95449 A16 1.90065 0.00000 0.00000 0.00000 0.00000 1.90065 A17 1.86028 0.00000 0.00000 0.00000 0.00000 1.86028 A18 1.93134 0.00000 0.00000 0.00000 0.00000 1.93134 A19 1.91787 0.00000 0.00000 0.00000 0.00000 1.91787 A20 1.89709 0.00000 0.00000 0.00000 0.00000 1.89709 A21 1.91354 0.00000 0.00000 0.00000 0.00000 1.91354 A22 1.92945 0.00000 0.00000 0.00000 0.00000 1.92945 A23 1.86964 0.00000 0.00000 0.00000 0.00000 1.86964 A24 1.91501 0.00000 0.00000 0.00000 0.00000 1.91501 A25 1.90809 0.00000 0.00000 0.00000 0.00000 1.90809 A26 1.92754 0.00000 0.00000 0.00000 0.00000 1.92754 A27 1.94412 0.00000 0.00000 0.00000 0.00000 1.94412 A28 1.92663 0.00000 0.00000 0.00000 0.00000 1.92663 A29 1.88490 0.00000 0.00000 0.00000 0.00000 1.88490 A30 1.91484 0.00000 0.00000 0.00000 0.00000 1.91484 A31 1.90222 0.00000 0.00000 0.00000 0.00000 1.90222 A32 1.88995 0.00000 0.00000 0.00000 0.00000 1.88995 A33 1.92285 0.00000 0.00000 0.00000 0.00000 1.92285 A34 1.92531 0.00000 0.00000 0.00000 0.00000 1.92531 A35 1.92877 0.00000 0.00000 0.00000 0.00000 1.92877 A36 1.89867 0.00000 0.00000 0.00000 0.00000 1.89867 A37 1.89667 0.00000 0.00000 0.00000 0.00000 1.89667 A38 1.89083 0.00000 0.00000 0.00000 0.00000 1.89083 A39 1.98477 0.00000 0.00000 0.00000 0.00000 1.98477 A40 2.14639 0.00000 0.00000 0.00000 0.00000 2.14639 A41 2.15193 0.00000 0.00000 0.00000 0.00000 2.15193 A42 1.92595 0.00000 0.00000 0.00000 0.00000 1.92595 A43 2.10973 0.00000 0.00000 0.00000 0.00000 2.10973 A44 2.24729 0.00000 0.00000 0.00000 0.00000 2.24729 A45 1.99295 0.00000 0.00000 0.00000 0.00000 1.99295 A46 2.08175 0.00000 0.00000 0.00000 0.00000 2.08175 A47 2.20844 0.00000 0.00000 0.00000 0.00000 2.20844 A48 2.11336 0.00000 0.00000 0.00000 0.00000 2.11336 A49 2.09043 0.00000 0.00000 0.00000 0.00000 2.09043 A50 2.07939 0.00000 0.00000 0.00000 0.00000 2.07939 A51 2.10630 0.00000 0.00000 0.00000 0.00000 2.10630 A52 2.10029 0.00000 0.00000 0.00000 0.00000 2.10029 A53 2.07645 0.00000 0.00000 0.00000 0.00000 2.07645 A54 2.08794 0.00000 0.00000 0.00000 0.00000 2.08794 A55 2.09921 0.00000 0.00000 0.00000 0.00000 2.09921 A56 2.09599 0.00000 0.00000 0.00000 0.00000 2.09599 A57 2.09185 0.00000 0.00000 0.00000 0.00000 2.09185 A58 2.09286 0.00000 0.00000 0.00000 0.00000 2.09286 A59 2.09847 0.00000 0.00000 0.00000 0.00000 2.09847 A60 2.08788 0.00000 0.00000 0.00000 0.00000 2.08788 A61 2.09572 0.00000 0.00000 0.00000 0.00000 2.09572 A62 2.09958 0.00000 0.00000 0.00000 0.00000 2.09958 A63 2.10633 0.00000 0.00000 0.00000 0.00000 2.10633 A64 2.08526 0.00000 0.00000 0.00000 0.00000 2.08526 A65 2.09158 0.00000 0.00000 0.00000 0.00000 2.09157 A66 2.09924 0.00000 0.00000 0.00000 0.00000 2.09924 A67 2.13976 0.00000 0.00000 0.00000 0.00000 2.13976 A68 2.04377 0.00000 0.00000 0.00000 0.00000 2.04377 A69 2.09304 0.00000 0.00000 0.00000 0.00000 2.09304 A70 2.08884 0.00000 0.00000 0.00000 0.00000 2.08884 A71 2.10130 0.00000 0.00000 0.00000 0.00000 2.10130 A72 2.06891 0.00000 0.00000 0.00000 0.00000 2.06891 A73 2.07603 0.00000 0.00000 0.00000 0.00000 2.07603 A74 2.13824 0.00000 0.00000 0.00000 0.00000 2.13824 A75 2.06201 0.00000 0.00000 0.00000 0.00000 2.06201 A76 2.10255 0.00000 0.00000 0.00000 0.00000 2.10255 A77 2.11863 0.00000 0.00000 0.00000 0.00000 2.11863 A78 2.08163 0.00000 0.00000 0.00000 0.00000 2.08163 A79 2.11828 0.00000 0.00000 0.00000 0.00000 2.11828 A80 2.08327 0.00000 0.00000 0.00000 0.00000 2.08327 A81 2.08377 0.00000 0.00000 0.00000 0.00000 2.08377 A82 2.05169 0.00000 0.00000 0.00000 0.00000 2.05169 A83 2.14768 0.00000 0.00000 0.00000 0.00000 2.14768 A84 3.14150 0.00000 0.00000 0.00000 0.00000 3.14150 A85 3.14189 0.00000 0.00000 0.00000 0.00000 3.14189 D1 0.00026 0.00000 0.00000 0.00000 0.00000 0.00026 D2 3.12762 0.00000 0.00000 0.00000 0.00000 3.12762 D3 0.00807 0.00000 0.00000 0.00000 0.00000 0.00807 D4 -3.11309 0.00000 0.00000 0.00000 0.00000 -3.11309 D5 1.26435 0.00000 0.00000 0.00000 0.00000 1.26435 D6 -0.84909 0.00000 0.00000 0.00000 0.00000 -0.84909 D7 -2.95012 0.00000 0.00000 0.00000 0.00000 -2.95012 D8 0.00508 0.00000 0.00000 0.00000 0.00000 0.00508 D9 3.08666 0.00000 0.00000 0.00000 0.00000 3.08666 D10 -0.00609 0.00000 0.00000 0.00000 0.00000 -0.00609 D11 -3.14016 0.00000 0.00000 0.00000 0.00000 -3.14016 D12 -3.08131 0.00000 0.00000 0.00000 0.00000 -3.08131 D13 0.06781 0.00000 0.00000 0.00000 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0.00000 -0.00001 0.00000 -1.06626 D52 -2.13105 0.00000 0.00000 0.00000 0.00000 -2.13106 D53 1.04244 0.00000 0.00000 0.00000 0.00000 1.04243 D54 1.00704 0.00000 0.00000 0.00000 0.00000 1.00704 D55 3.10351 0.00000 0.00000 0.00000 0.00000 3.10351 D56 -1.08917 0.00000 0.00000 0.00000 0.00000 -1.08917 D57 -1.13155 0.00000 0.00000 0.00000 0.00000 -1.13155 D58 0.96492 0.00000 0.00000 0.00000 0.00000 0.96492 D59 3.05543 0.00000 0.00000 0.00000 0.00000 3.05543 D60 3.08500 0.00000 0.00000 0.00000 0.00000 3.08500 D61 -1.10171 0.00000 0.00000 0.00000 0.00000 -1.10171 D62 0.98880 0.00000 0.00000 0.00000 0.00000 0.98880 D63 2.36968 0.00000 0.00000 0.00000 0.00000 2.36968 D64 -0.78750 0.00000 0.00000 0.00000 0.00000 -0.78750 D65 -1.76457 0.00000 0.00000 0.00000 0.00000 -1.76457 D66 1.36144 0.00000 0.00000 0.00000 0.00000 1.36144 D67 0.30965 0.00000 0.00000 0.00000 0.00000 0.30965 D68 -2.84753 0.00000 0.00000 0.00000 0.00000 -2.84753 D69 -0.01466 0.00000 0.00000 0.00000 0.00000 -0.01466 D70 3.13764 0.00000 0.00000 0.00000 0.00000 3.13764 D71 3.10445 0.00000 0.00000 0.00000 0.00000 3.10445 D72 -0.02644 0.00000 0.00000 0.00000 0.00000 -0.02644 D73 2.83198 0.00000 0.00000 -0.00001 -0.00001 2.83197 D74 -0.30740 0.00000 0.00000 -0.00001 0.00000 -0.30740 D75 -0.32080 0.00000 0.00000 -0.00001 -0.00001 -0.32081 D76 2.82300 0.00000 0.00000 -0.00001 0.00000 2.82300 D77 3.13259 0.00000 0.00000 0.00000 0.00000 3.13259 D78 -0.02754 0.00000 0.00000 0.00000 0.00000 -0.02754 D79 -0.01121 0.00000 0.00000 0.00000 0.00000 -0.01121 D80 3.11185 0.00000 0.00000 0.00000 0.00000 3.11185 D81 -3.13623 0.00000 0.00000 0.00000 0.00000 -3.13623 D82 -0.00114 0.00000 0.00000 0.00000 0.00000 -0.00115 D83 0.00753 0.00000 0.00000 0.00000 0.00000 0.00754 D84 -3.14057 0.00000 0.00000 0.00000 0.00000 -3.14057 D85 0.00728 0.00000 0.00000 0.00000 0.00000 0.00728 D86 3.13921 0.00000 0.00000 0.00000 0.00000 3.13921 D87 -3.11603 0.00000 0.00000 0.00000 0.00000 -3.11602 D88 0.01590 0.00000 0.00000 0.00000 0.00000 0.01590 D89 3.13798 0.00000 0.00000 0.00000 0.00000 3.13797 D90 0.00040 0.00000 0.00000 0.00000 0.00000 0.00040 D91 0.00603 0.00000 0.00000 0.00000 0.00000 0.00603 D92 -3.13155 0.00000 0.00000 0.00000 0.00000 -3.13154 D93 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D94 0.00317 0.00000 0.00000 0.00000 0.00000 0.00317 D95 -0.00401 0.00000 0.00000 0.00000 0.00000 -0.00402 D96 3.14074 0.00000 0.00000 0.00000 0.00000 3.14074 D97 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 D98 -3.13507 0.00000 0.00000 0.00000 0.00000 -3.13507 D99 3.13841 0.00000 0.00000 0.00000 0.00000 3.13841 D100 0.00335 0.00000 0.00000 0.00000 0.00000 0.00335 D101 -3.10965 0.00000 0.00000 0.00000 0.00000 -3.10965 D102 0.02720 0.00000 0.00000 0.00000 0.00000 0.02720 D103 0.00176 0.00000 0.00000 0.00000 0.00000 0.00176 D104 3.13861 0.00000 0.00000 0.00000 0.00000 3.13861 D105 -0.02215 0.00000 0.00000 0.00000 0.00000 -0.02215 D106 3.10872 0.00000 0.00000 0.00000 0.00000 3.10872 D107 -3.13280 0.00000 0.00000 0.00000 0.00000 -3.13280 D108 -0.00193 0.00000 0.00000 0.00000 0.00000 -0.00193 D109 3.13917 0.00000 0.00000 0.00000 0.00000 3.13917 D110 -0.00043 0.00000 0.00000 0.00000 0.00000 -0.00043 D111 0.00235 0.00000 0.00000 0.00000 0.00000 0.00235 D112 -3.13725 0.00000 0.00000 0.00000 0.00000 -3.13725 D113 -3.14042 0.00000 0.00000 0.00000 0.00000 -3.14042 D114 0.00062 0.00000 0.00000 0.00000 0.00000 0.00062 D115 -0.00083 0.00000 0.00000 0.00000 0.00000 -0.00083 D116 3.14022 0.00000 0.00000 0.00000 0.00000 3.14022 D117 0.00069 0.00000 0.00000 0.00000 0.00000 0.00069 D118 3.14116 0.00000 0.00000 0.00000 0.00000 3.14116 D119 -3.14035 0.00000 0.00000 0.00000 0.00000 -3.14035 D120 0.00012 0.00000 0.00000 0.00000 0.00000 0.00012 D121 3.13176 0.00000 0.00000 0.00000 0.00000 3.13176 D122 0.00071 0.00000 0.00000 0.00000 0.00000 0.00071 D123 -0.00873 0.00000 0.00000 0.00000 0.00000 -0.00873 D124 -3.13978 0.00000 0.00000 0.00000 0.00000 -3.13978 Item Value Threshold Converged? Maximum Force 0.000000 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=-1.177078D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992909 7.927683 6.677245 2 9 0 -2.007031 10.812332 2.835649 3 9 0 2.412040 9.469464 -0.000103 4 8 0 1.072978 8.393433 4.471211 5 7 0 1.117257 11.169690 5.084438 6 7 0 2.151763 10.906538 5.914749 7 7 0 2.699676 12.550824 4.462368 8 7 0 -0.511391 7.358184 6.486225 9 7 0 3.789814 4.281914 11.978589 10 6 0 3.071520 11.759301 5.503185 11 6 0 1.464087 12.145296 4.227282 12 6 0 -0.104888 10.396144 5.145311 13 6 0 -0.064490 9.169025 4.193430 14 6 0 -1.365207 8.319449 4.372162 15 6 0 -1.373778 7.104250 3.433532 16 6 0 -1.499392 7.859308 5.800359 17 6 0 -2.209268 7.235650 8.040536 18 6 0 -0.890951 7.007097 7.765326 19 6 0 2.997866 4.744262 11.268430 20 6 0 0.109684 6.428973 8.681392 21 6 0 -0.108394 6.398448 10.064217 22 6 0 0.832831 5.843609 10.916356 23 6 0 2.017522 5.316182 10.389617 24 6 0 2.251291 5.348937 9.010531 25 6 0 1.300604 5.902602 8.167335 26 6 0 0.062451 9.652387 2.751354 27 6 0 1.187980 9.325468 1.997136 28 6 0 1.313258 9.799691 0.701569 29 6 0 0.352936 10.600273 0.105804 30 6 0 -0.775607 10.932577 0.846858 31 6 0 -0.899275 10.457744 2.141290 32 1 0 4.042595 11.816622 5.974284 33 1 0 0.794626 12.524695 3.468791 34 1 0 0.904671 7.946526 5.320414 35 1 0 -2.219805 8.957044 4.135850 36 1 0 -2.757784 7.022029 8.945753 37 1 0 -1.011572 6.825565 10.485834 38 1 0 0.658244 5.825451 11.985911 39 1 0 3.170012 4.940451 8.605430 40 1 0 1.475424 5.924275 7.098182 41 1 0 1.961294 8.705452 2.430148 42 1 0 0.485440 10.953809 -0.909426 43 1 0 -1.558937 11.555847 0.432544 44 1 0 -0.946211 11.045176 4.900699 45 1 0 -0.210292 10.061443 6.177614 46 1 0 -0.494601 6.482333 3.614647 47 1 0 -2.270383 6.502891 3.599943 48 1 0 -1.365065 7.426664 2.389960 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.904184 0.000000 3 F 8.727974 5.419683 0.000000 4 O 4.649187 4.244124 4.789945 0.000000 5 N 5.471847 3.865997 5.515413 2.843521 0.000000 6 N 5.993549 5.175452 6.092487 3.092455 1.352357 7 N 7.660590 5.274624 5.430576 4.464317 2.190560 8 N 2.553184 5.243547 7.421347 2.764461 4.375509 9 N 9.348861 12.642908 13.126233 8.980340 10.105114 10 C 7.268907 5.814136 5.997036 4.048235 2.083779 11 C 6.607223 3.970150 5.092099 3.780072 1.344178 12 C 4.096436 3.020910 5.802494 2.419221 1.447660 13 C 4.035579 2.884007 4.879466 1.404470 2.488590 14 C 2.848912 2.997879 5.891250 2.441317 3.846275 15 C 3.717701 3.808983 5.631740 2.953876 5.045647 16 C 1.733262 4.215158 7.178945 2.944318 4.279956 17 C 1.718012 6.318577 9.539302 4.985346 5.939777 18 C 2.539612 6.326704 8.790614 4.078007 5.342962 19 C 8.191614 11.531794 12.233175 7.951342 9.113977 20 C 3.986078 7.607039 9.482288 4.744751 6.035535 21 C 4.704313 8.679827 10.820086 6.054530 7.004654 22 C 6.078627 9.902063 11.610762 6.935357 7.903120 23 C 6.760626 10.171880 11.196056 6.737149 7.951035 24 C 6.292518 9.279610 9.909395 5.591315 7.112061 25 C 4.975498 7.966981 8.981361 4.462890 6.105742 26 C 5.265211 2.373886 3.622781 2.358821 2.976257 27 C 6.429389 3.622425 2.346918 2.646310 3.596886 28 C 7.599750 4.074808 1.344884 4.030570 4.596178 29 C 7.843548 3.614757 2.351563 4.944226 5.069045 30 C 6.923816 2.342254 3.608204 4.795879 4.647176 31 C 5.599947 1.354618 4.065349 3.685064 3.638047 32 H 8.069468 6.888948 6.622776 4.774524 3.125372 33 H 6.765509 3.344000 4.897315 4.260241 2.133177 34 H 4.127042 4.781727 5.735800 0.974268 3.238775 35 H 2.848853 2.275498 6.230784 3.357461 4.114803 36 H 2.453899 7.229344 10.618162 6.047893 6.865041 37 H 4.432348 8.683927 11.343112 6.555856 7.251097 38 H 6.777332 10.756392 12.649868 7.952185 8.740819 39 H 7.114987 9.724770 9.754060 5.780347 7.444099 40 H 4.914960 7.361371 7.989447 3.627627 5.630082 41 H 6.571673 4.511206 2.587084 2.247754 3.718888 42 H 8.877721 4.500890 2.596524 5.987652 6.030937 43 H 7.363161 2.555096 4.506532 5.765298 5.380636 44 H 4.130842 2.333235 6.146428 3.360555 2.075371 45 H 3.541965 3.867924 6.737303 2.709401 2.045882 46 H 4.208335 4.652223 5.517058 2.615971 5.170076 47 H 3.467256 4.384608 6.609536 3.938441 5.954733 48 H 4.613210 3.474696 4.914463 3.348179 5.237593 6 7 8 9 10 6 N 0.000000 7 N 2.261260 0.000000 8 N 4.473230 6.431987 0.000000 9 N 9.129020 11.227504 7.624294 0.000000 10 C 1.320054 1.359440 5.759639 9.917566 0.000000 11 C 2.203398 1.321514 5.649935 11.283817 2.088243 12 C 2.438240 3.602033 3.345518 9.962239 3.475031 13 C 3.300556 4.376015 2.955633 9.967357 4.273119 14 C 4.630516 5.868215 2.474327 10.036616 5.726808 15 C 5.748328 6.878714 3.182315 10.375271 6.761186 16 C 4.757061 6.436825 1.302951 8.885042 6.015936 17 C 6.083829 8.071685 2.305143 7.760270 7.401911 18 C 5.280945 7.384785 1.379648 6.862052 6.588012 19 C 8.206792 10.361169 6.482049 1.159859 9.080433 20 C 5.645616 7.873073 2.463316 5.387460 6.876472 21 C 6.530641 8.781669 3.726329 4.831207 7.723575 22 C 7.238018 9.493462 4.871030 3.508701 8.325237 23 C 7.162021 9.377509 5.079532 2.595295 8.154871 24 C 6.362445 8.529597 4.247542 3.509267 7.353028 25 C 5.553196 7.738414 2.868480 4.832023 6.673437 26 C 3.993142 4.275916 4.420625 11.308275 4.589787 27 C 4.333169 4.331918 5.187483 11.482002 4.665152 28 C 5.394947 4.861532 6.538543 12.796499 5.476045 29 C 6.088794 5.318974 7.208881 13.881527 6.153516 30 C 5.852666 5.269557 6.681958 13.747357 6.096330 31 C 4.873319 4.766637 5.351279 12.526008 5.363170 32 H 2.099296 2.151366 6.393633 9.637811 1.080837 33 H 3.231557 2.148742 6.124003 12.220116 3.147829 34 H 3.266519 5.015760 1.926264 8.129251 4.389293 35 H 5.106429 6.101079 3.316518 10.930732 6.141691 36 H 6.955577 8.969515 3.347919 7.718637 8.262796 37 H 6.896075 9.101324 4.065801 5.634872 8.114196 38 H 8.056491 10.295717 5.827852 3.491316 9.113738 39 H 6.623503 8.677786 4.887657 3.492281 7.492019 40 H 5.165354 7.235845 2.525474 5.645540 6.256122 41 H 4.125955 4.411577 4.937718 10.681007 4.472376 42 H 7.024830 6.025734 8.283589 14.884018 6.961193 43 H 6.651727 5.946868 7.440751 14.657093 6.869783 44 H 3.262662 3.968829 4.036938 10.875117 4.124939 45 H 2.522417 4.196070 2.737427 9.113458 3.756044 46 H 5.645113 6.910037 3.002225 9.651610 6.643055 47 H 6.656261 7.875453 3.486575 10.576409 7.732276 48 H 6.074680 6.861050 4.184834 11.331550 6.938818 11 12 13 14 15 11 C 0.000000 12 C 2.522696 0.000000 13 C 3.346025 1.553554 0.000000 14 C 4.760567 2.549278 1.563837 0.000000 15 C 5.839149 3.921331 2.560269 1.535517 0.000000 16 C 5.443020 2.968040 2.521214 1.506480 2.487521 17 C 7.220738 4.774878 4.810221 3.917145 4.683994 18 C 6.668212 4.355229 4.256220 3.668890 4.359702 19 C 10.329838 8.891763 8.888879 8.909371 9.277200 20 C 7.372235 5.318680 5.261180 4.931396 5.495152 21 C 8.340790 6.338551 6.491853 6.137533 6.787145 22 C 9.211593 7.410118 7.553893 7.334005 7.902594 23 C 9.215067 7.603512 7.587615 7.528096 7.942621 24 C 8.348033 6.779809 6.569655 6.589193 6.879329 25 C 7.383900 5.594637 5.322116 5.229822 5.568229 26 C 3.218313 2.512410 1.526217 2.538100 3.003519 27 C 3.605720 3.567752 2.533153 3.629267 3.682342 28 C 4.237365 4.702524 3.806446 4.778969 4.684996 29 C 4.539640 5.064375 4.351023 5.133808 5.126157 30 C 4.232515 4.383414 3.849072 4.427622 4.658839 31 C 3.575566 3.107891 2.562996 3.125090 3.625048 32 H 3.131892 4.461679 5.200900 6.636364 7.615706 33 H 1.080477 2.854921 3.538885 4.813008 5.838189 34 H 4.374649 2.655277 1.924543 2.488091 3.075887 35 H 4.872820 2.750071 2.166480 1.092112 2.154498 36 H 8.144693 5.732876 5.869241 4.953817 5.683909 37 H 8.578922 6.487858 6.781085 6.303470 7.067094 38 H 10.039230 8.262410 8.510263 8.263386 8.882996 39 H 8.601637 7.243065 6.914375 7.064446 7.216411 40 H 6.851517 5.129201 4.619233 4.608386 4.789567 41 H 3.912727 3.807841 2.725411 3.871179 3.833188 42 H 5.363130 6.108954 5.433878 6.185460 6.094020 43 H 4.887347 5.066492 4.698357 5.102195 5.371865 44 H 2.733732 1.090368 2.190344 2.807934 4.226854 45 H 3.309046 1.090314 2.180517 2.761888 4.198652 46 H 6.023365 4.220511 2.781779 2.169511 1.092032 47 H 6.795333 4.715394 3.510906 2.171532 1.092348 48 H 5.800460 4.242383 2.824858 2.173981 1.092277 16 17 18 19 20 16 C 0.000000 17 C 2.431310 0.000000 18 C 2.226558 1.365993 0.000000 19 C 7.734898 6.613665 5.702197 0.000000 20 C 3.596572 2.537511 1.474677 4.227601 0.000000 21 C 4.716935 3.034776 2.503547 3.719585 1.400249 22 C 5.972916 4.411630 3.775462 2.453549 2.420879 23 C 6.316444 5.202720 4.266768 1.435437 2.792165 24 C 5.538482 4.939348 3.764799 2.453796 2.421010 25 C 4.155870 3.756634 2.486852 3.720113 1.399861 26 C 3.866642 6.243138 5.748605 10.258993 6.749665 27 C 4.882222 7.240946 6.555060 10.498572 7.364216 28 C 6.137895 8.534807 7.909096 11.834434 8.745737 29 C 6.585739 8.991415 8.551400 12.879935 9.539372 30 C 5.874183 8.214114 7.955370 12.694232 9.079984 31 C 4.527781 6.848290 6.598244 11.451475 7.747382 32 H 6.812063 8.021252 7.118935 8.895938 7.198818 33 H 5.697768 7.609088 7.193419 11.234936 8.049731 34 H 2.453053 4.195357 3.175591 7.072119 3.772419 35 H 2.120050 4.267304 4.329116 9.790063 5.699089 36 H 3.489712 1.079779 2.208777 6.611396 2.940064 37 H 4.822890 2.753566 2.729224 4.584743 2.161136 38 H 6.859520 5.077132 4.648615 2.675365 3.403675 39 H 6.179926 5.875687 4.633381 2.675760 3.403979 40 H 3.778654 4.023020 2.686506 4.593608 2.150935 41 H 4.904144 7.143554 6.283617 9.740675 6.905713 42 H 7.650929 10.059224 9.629243 13.898595 10.611274 43 H 6.517774 8.773174 8.654885 13.585970 9.854574 44 H 3.356361 5.095722 4.951286 9.788017 6.059529 45 H 2.579438 3.930838 3.509011 8.030013 4.423361 46 H 2.771822 4.805836 4.202453 8.590612 5.102932 47 H 2.697429 4.501060 4.416727 9.468523 5.611712 48 H 3.440356 5.716483 5.412521 10.249765 6.538531 21 22 23 24 25 21 C 0.000000 22 C 1.385601 0.000000 23 C 2.407635 1.399689 0.000000 24 C 2.789237 2.426706 1.399142 0.000000 25 C 2.414395 2.789159 2.407571 1.386120 0.000000 26 C 8.005953 9.042540 8.998224 7.904935 6.702743 27 C 8.679045 9.581334 9.337893 8.132105 7.056915 28 C 10.062243 10.964638 10.698417 9.472485 8.421706 29 C 10.818417 11.820498 11.681150 10.510682 9.378404 30 C 10.293844 11.396467 11.419708 10.343342 9.121442 31 C 8.937347 10.064404 10.147821 9.122086 7.867783 32 H 7.957065 8.390682 8.114913 7.366038 6.877763 33 H 9.046878 10.005228 10.067570 9.182824 8.135382 34 H 5.091809 5.978461 5.818416 4.709333 3.526946 35 H 6.793380 8.061472 8.385727 7.534697 6.162449 36 H 2.942632 4.261978 5.272400 5.281502 4.281304 37 H 1.084398 2.133402 3.385691 3.873400 3.401978 38 H 2.146850 1.083862 2.157579 3.408482 3.872996 39 H 3.873211 3.408591 2.157019 1.083981 2.147638 40 H 3.395687 3.872711 3.390751 2.142443 1.083569 41 H 8.239229 9.026589 8.651212 7.392681 6.419330 42 H 11.896420 12.887356 12.720004 11.529891 10.419539 43 H 11.021432 12.176228 12.282825 11.252796 9.998157 44 H 6.996853 8.149198 8.469553 7.717635 6.493471 45 H 5.341685 6.429145 6.724703 6.024328 4.851573 46 H 6.461668 7.448825 7.319214 6.159551 4.928064 47 H 6.817034 7.974615 8.117517 7.145041 5.828668 48 H 7.844149 8.946298 8.938151 7.824765 6.542677 26 27 28 29 30 26 C 0.000000 27 C 1.393748 0.000000 28 C 2.405792 1.385308 0.000000 29 C 2.825208 2.428902 1.384949 0.000000 30 C 2.443018 2.785968 2.380735 1.390395 0.000000 31 C 1.394882 2.378962 2.720502 2.394065 1.384310 32 H 5.559922 5.492939 6.270472 7.037908 7.091341 33 H 3.049746 3.543381 3.918181 3.899766 3.446013 34 H 3.196774 3.609143 4.993485 5.876983 5.634939 35 H 2.758447 4.040152 4.998688 5.055736 4.099501 36 H 7.296787 8.316138 9.604966 10.031207 9.209426 37 H 8.304615 9.118417 10.487235 11.129030 10.480128 38 H 10.013863 10.597469 11.981653 12.807383 12.337632 39 H 8.132004 8.174740 9.462071 10.593070 10.567352 40 H 5.898324 6.137703 7.480762 8.486358 8.320414 41 H 2.146034 1.081634 2.145995 3.402900 3.867496 42 H 3.908188 3.404874 2.147691 1.083161 2.162227 43 H 3.410123 3.868862 3.377271 2.162207 1.083386 44 H 2.752625 3.992849 4.928400 4.987658 4.058991 45 H 3.461355 4.469141 5.690061 6.121637 5.430969 46 H 3.332390 3.678428 4.770665 5.476104 5.248266 47 H 4.010180 4.743016 5.666740 5.989937 5.425491 48 H 2.668755 3.205901 3.956683 4.270912 3.875571 31 32 33 34 35 31 C 0.000000 32 H 6.400037 0.000000 33 H 2.983931 4.162711 0.000000 34 H 4.434779 5.025113 4.939661 0.000000 35 H 2.823858 7.125636 4.718040 3.490944 0.000000 36 H 7.845949 8.835321 8.537919 5.235585 5.212377 37 H 9.101470 8.414828 9.218531 5.622286 6.806271 38 H 10.990931 9.137156 10.836964 6.999181 8.928241 39 H 9.422565 7.413910 9.462995 4.995957 8.072193 40 H 7.124768 6.524819 7.563167 2.752402 5.623861 41 H 3.367019 5.154813 4.126320 3.169552 4.522644 42 H 3.386795 7.796363 4.661767 6.930398 6.063022 43 H 2.135602 7.883911 3.961909 6.556510 4.572199 44 H 2.821634 5.160998 2.696266 3.633670 2.562681 45 H 4.113838 4.605328 3.796734 2.539845 3.070283 46 H 4.258924 7.389768 6.180090 2.647916 3.061401 47 H 4.432660 8.586438 6.758225 3.889096 2.512493 48 H 3.076727 7.833384 5.640750 3.742929 2.474021 36 37 38 39 40 36 H 0.000000 37 H 2.336601 0.000000 38 H 4.726902 2.457385 0.000000 39 H 6.291864 4.957340 4.303470 0.000000 40 H 4.747487 4.298099 4.956556 2.472112 0.000000 41 H 8.219290 8.790107 10.065036 7.332827 5.455415 42 H 11.095132 12.212100 13.878748 11.571512 9.507790 43 H 9.719438 11.124020 13.085626 11.529201 9.238651 44 H 5.985815 7.000223 8.945392 8.242330 6.075926 45 H 4.836357 5.447358 7.241153 6.598887 4.561276 46 H 5.816697 6.899150 8.475765 6.380807 4.040723 47 H 5.393028 7.007440 8.908436 7.556058 5.157862 48 H 6.714300 8.125851 9.936797 8.085805 5.700255 41 42 43 44 45 41 H 0.000000 42 H 4.287891 0.000000 43 H 4.950474 2.518493 0.000000 44 H 4.475658 5.984607 4.538791 0.000000 45 H 4.538502 7.176803 6.087521 1.771954 0.000000 46 H 3.518055 6.435978 6.082691 4.762081 4.411310 47 H 4.911902 6.909388 6.005908 4.906909 4.853005 48 H 3.563927 5.172144 4.573753 4.424125 4.756247 46 47 48 46 H 0.000000 47 H 1.775962 0.000000 48 H 1.774634 1.771162 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2319119 0.0729734 0.0655469 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.4773342388 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4348780068 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-13308.chk" B after Tr= 0.000014 0.000000 -0.000001 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 9.99D-15 for 3668. Iteration 1 A*A^-1 deviation from orthogonality is 3.01D-15 for 3644 3432. Iteration 1 A^-1*A deviation from unit magnitude is 9.99D-15 for 3668. Iteration 1 A^-1*A deviation from orthogonality is 2.16D-15 for 2802 2683. Error on total polarization charges = 0.01037 SCF Done: E(RwB97XD) = -1794.99735037 A.U. after 4 cycles NFock= 4 Conv=0.19D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=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 0.000001844 0.000001334 2 9 0.000000202 0.000001925 0.000001432 3 9 -0.000001695 -0.000000571 -0.000000671 4 8 -0.000000585 -0.000000544 -0.000000181 5 7 0.000001008 -0.000000739 0.000000349 6 7 0.000001876 -0.000001106 -0.000000373 7 7 0.000002088 -0.000001591 -0.000000004 8 7 -0.000000041 0.000000386 0.000000100 9 7 -0.000000234 -0.000003096 -0.000002106 10 6 0.000002110 -0.000001505 -0.000000915 11 6 0.000002209 -0.000000302 -0.000000090 12 6 0.000001131 0.000000428 0.000000281 13 6 -0.000000265 0.000000131 0.000000414 14 6 -0.000000431 0.000001294 0.000000531 15 6 -0.000001767 0.000001422 0.000000427 16 6 -0.000000190 0.000001253 0.000000511 17 6 0.000000209 0.000001311 0.000000855 18 6 -0.000000312 0.000000378 0.000000479 19 6 0.000000537 -0.000002750 -0.000001120 20 6 0.000000059 -0.000000251 -0.000000224 21 6 0.000000579 -0.000000466 -0.000000105 22 6 0.000000275 -0.000000903 -0.000000659 23 6 -0.000000500 -0.000001571 -0.000001127 24 6 -0.000000604 -0.000001706 -0.000001439 25 6 -0.000000722 -0.000000867 -0.000000824 26 6 -0.000000319 0.000000477 0.000000250 27 6 -0.000000713 -0.000000090 -0.000000395 28 6 -0.000001250 0.000000199 -0.000000253 29 6 -0.000000688 0.000000717 0.000000384 30 6 -0.000000146 0.000001353 0.000000619 31 6 -0.000000042 0.000001242 0.000000574 32 1 0.000002232 -0.000002422 -0.000000987 33 1 0.000001648 -0.000000013 0.000000287 34 1 -0.000000361 -0.000000197 -0.000000495 35 1 -0.000000254 0.000001841 0.000001119 36 1 0.000000468 0.000001463 0.000000946 37 1 0.000000910 0.000000103 0.000000265 38 1 0.000000940 -0.000001208 -0.000000529 39 1 -0.000000943 -0.000002305 -0.000001592 40 1 -0.000001006 -0.000000970 -0.000000845 41 1 -0.000001104 -0.000000625 -0.000000571 42 1 -0.000001001 0.000000764 0.000000369 43 1 -0.000000096 0.000001902 0.000001217 44 1 0.000001236 0.000000952 0.000000840 45 1 0.000001297 0.000000221 0.000000559 46 1 -0.000001923 0.000000767 0.000000128 47 1 -0.000002016 0.000001905 0.000000734 48 1 -0.000001902 0.000001519 0.000000499 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003096 RMS 0.000001088 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000000627 RMS 0.000000092 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= -2.23D-11 DEPred=-1.18D-11 R= 1.89D+00 Trust test= 1.89D+00 RLast= 3.22D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 0 -1 -1 0 ITU= 0 0 -1 0 0 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 ITU= 0 -1 0 0 0 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 ITU= -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 ITU= 0 -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 Eigenvalues --- 0.00151 0.00218 0.00459 0.00609 0.00742 Eigenvalues --- 0.00902 0.01012 0.01156 0.01230 0.01423 Eigenvalues --- 0.01604 0.01743 0.01763 0.01903 0.01998 Eigenvalues --- 0.02043 0.02068 0.02115 0.02162 0.02171 Eigenvalues --- 0.02192 0.02219 0.02273 0.02306 0.02406 Eigenvalues --- 0.02492 0.02694 0.02823 0.02863 0.03072 Eigenvalues --- 0.03216 0.03597 0.04145 0.04551 0.04578 Eigenvalues --- 0.04809 0.04840 0.05423 0.05581 0.05629 Eigenvalues --- 0.05757 0.06014 0.06578 0.07529 0.08013 Eigenvalues --- 0.08391 0.08796 0.09076 0.09430 0.10785 Eigenvalues --- 0.11278 0.12830 0.13232 0.14070 0.14136 Eigenvalues --- 0.14480 0.14624 0.15079 0.15333 0.15410 Eigenvalues --- 0.15499 0.15841 0.15889 0.16076 0.17014 Eigenvalues --- 0.17227 0.17856 0.18743 0.19536 0.20220 Eigenvalues --- 0.20264 0.21362 0.21576 0.21745 0.22197 Eigenvalues --- 0.22327 0.22964 0.23081 0.23439 0.24097 Eigenvalues --- 0.24602 0.24995 0.25899 0.26535 0.27552 Eigenvalues --- 0.28112 0.29344 0.29573 0.30253 0.30777 Eigenvalues --- 0.31440 0.31631 0.32478 0.33396 0.33946 Eigenvalues --- 0.34459 0.34578 0.34757 0.35008 0.35183 Eigenvalues --- 0.35214 0.35329 0.35454 0.35678 0.35729 Eigenvalues --- 0.35748 0.35785 0.36734 0.36806 0.37305 Eigenvalues --- 0.37599 0.37989 0.38744 0.39502 0.39790 Eigenvalues --- 0.40496 0.41241 0.41729 0.42541 0.43840 Eigenvalues --- 0.44959 0.45785 0.46171 0.46941 0.47753 Eigenvalues --- 0.47841 0.49041 0.49201 0.49704 0.50625 Eigenvalues --- 0.51184 0.52076 0.52799 0.53480 0.59031 Eigenvalues --- 0.60342 0.64272 1.24833 En-DIIS/RFO-DIIS IScMMF= 0 using points: 187 186 185 184 183 RFO step: Lambda=-4.57926264D-12. DidBck=T Rises=F RFO-DIIS coefs: 0.31713 0.15460 0.41626 0.00145 0.11057 Iteration 1 RMS(Cart)= 0.00000575 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27539 0.00000 0.00000 0.00000 0.00000 3.27539 R2 3.24657 0.00000 0.00000 0.00000 0.00000 3.24657 R3 2.55986 0.00000 0.00000 0.00000 0.00000 2.55986 R4 2.54146 0.00000 0.00000 0.00000 0.00000 2.54146 R5 2.65406 0.00000 0.00000 0.00000 0.00000 2.65406 R6 1.84110 0.00000 0.00000 0.00000 0.00000 1.84110 R7 2.55558 0.00000 0.00000 0.00000 0.00000 2.55558 R8 2.54013 0.00000 0.00000 0.00000 0.00000 2.54013 R9 2.73568 0.00000 0.00000 0.00000 0.00000 2.73568 R10 2.49454 0.00000 0.00000 0.00000 0.00000 2.49454 R11 2.56897 0.00000 0.00000 0.00000 0.00000 2.56897 R12 2.49730 0.00000 0.00000 0.00000 0.00000 2.49730 R13 2.46222 0.00000 0.00000 0.00000 0.00000 2.46222 R14 2.60716 0.00000 0.00000 0.00000 0.00000 2.60716 R15 2.19182 0.00000 0.00000 0.00000 0.00000 2.19181 R16 2.04249 0.00000 0.00000 0.00000 0.00000 2.04249 R17 2.04181 0.00000 0.00000 0.00000 0.00000 2.04181 R18 2.93579 0.00000 0.00000 0.00000 0.00000 2.93579 R19 2.06050 0.00000 0.00000 0.00000 0.00000 2.06050 R20 2.06040 0.00000 0.00000 0.00000 0.00000 2.06040 R21 2.95522 0.00000 0.00000 0.00000 0.00000 2.95522 R22 2.88413 0.00000 0.00000 0.00000 0.00000 2.88413 R23 2.90171 0.00000 0.00000 0.00000 0.00000 2.90171 R24 2.84683 0.00000 0.00000 0.00000 0.00000 2.84683 R25 2.06379 0.00000 0.00000 0.00000 0.00000 2.06379 R26 2.06364 0.00000 0.00000 0.00000 0.00000 2.06364 R27 2.06424 0.00000 0.00000 0.00000 0.00000 2.06424 R28 2.06410 0.00000 0.00000 0.00000 0.00000 2.06410 R29 2.58135 0.00000 0.00000 0.00000 0.00000 2.58135 R30 2.04049 0.00000 0.00000 0.00000 0.00000 2.04049 R31 2.78674 0.00000 0.00000 0.00000 0.00000 2.78674 R32 2.71258 0.00000 0.00000 0.00000 0.00000 2.71258 R33 2.64609 0.00000 0.00000 0.00000 0.00000 2.64609 R34 2.64535 0.00000 0.00000 0.00000 0.00000 2.64535 R35 2.61841 0.00000 0.00000 0.00000 0.00000 2.61841 R36 2.04922 0.00000 0.00000 0.00000 0.00000 2.04922 R37 2.64503 0.00000 0.00000 0.00000 0.00000 2.64503 R38 2.04820 0.00000 0.00000 0.00000 0.00000 2.04820 R39 2.64400 0.00000 0.00000 0.00000 0.00000 2.64400 R40 2.61939 0.00000 0.00000 0.00000 0.00000 2.61939 R41 2.04843 0.00000 0.00000 0.00000 0.00000 2.04843 R42 2.04765 0.00000 0.00000 0.00000 0.00000 2.04765 R43 2.63380 0.00000 0.00000 0.00000 0.00000 2.63380 R44 2.63594 0.00000 0.00000 0.00000 0.00000 2.63595 R45 2.61785 0.00000 0.00000 0.00000 0.00000 2.61785 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61717 0.00000 0.00000 0.00000 0.00000 2.61717 R48 2.62747 0.00000 0.00000 0.00000 0.00000 2.62746 R49 2.04688 0.00000 0.00000 0.00000 0.00000 2.04688 R50 2.61597 0.00000 0.00000 0.00000 0.00000 2.61597 R51 2.04730 0.00000 0.00000 0.00000 0.00000 2.04730 A1 1.56332 0.00000 0.00000 0.00000 0.00000 1.56332 A2 1.86063 0.00000 0.00000 0.00000 0.00000 1.86063 A3 1.91280 0.00000 0.00000 0.00000 0.00000 1.91280 A4 2.11298 0.00000 0.00000 0.00000 0.00000 2.11298 A5 2.25553 0.00000 0.00000 0.00000 0.00000 2.25553 A6 1.78838 0.00000 0.00000 0.00000 0.00000 1.78838 A7 1.78572 0.00000 0.00000 0.00000 0.00000 1.78572 A8 1.95767 0.00000 0.00000 0.00000 0.00000 1.95767 A9 2.00893 0.00000 0.00000 0.00000 0.00000 2.00893 A10 2.12277 0.00000 0.00000 0.00000 0.00000 2.12277 A11 2.15146 0.00000 0.00000 0.00000 0.00000 2.15146 A12 1.92894 0.00000 0.00000 0.00000 0.00000 1.92894 A13 2.14437 0.00000 0.00000 0.00000 0.00000 2.14437 A14 2.20985 0.00000 0.00000 0.00000 0.00000 2.20985 A15 1.95449 0.00000 0.00000 0.00000 0.00000 1.95449 A16 1.90065 0.00000 0.00000 0.00000 0.00000 1.90065 A17 1.86028 0.00000 0.00000 0.00000 0.00000 1.86028 A18 1.93134 0.00000 0.00000 0.00000 0.00000 1.93134 A19 1.91787 0.00000 0.00000 0.00000 0.00000 1.91787 A20 1.89709 0.00000 0.00000 0.00000 0.00000 1.89709 A21 1.91354 0.00000 0.00000 0.00000 0.00000 1.91354 A22 1.92945 0.00000 0.00000 0.00000 0.00000 1.92945 A23 1.86964 0.00000 0.00000 0.00000 0.00000 1.86964 A24 1.91501 0.00000 0.00000 0.00000 0.00000 1.91501 A25 1.90809 0.00000 0.00000 0.00000 0.00000 1.90809 A26 1.92754 0.00000 0.00000 0.00000 0.00000 1.92754 A27 1.94412 0.00000 0.00000 0.00000 0.00000 1.94412 A28 1.92663 0.00000 0.00000 0.00000 0.00000 1.92663 A29 1.88490 0.00000 0.00000 0.00000 0.00000 1.88490 A30 1.91484 0.00000 0.00000 0.00000 0.00000 1.91484 A31 1.90222 0.00000 0.00000 0.00000 0.00000 1.90223 A32 1.88995 0.00000 0.00000 0.00000 0.00000 1.88994 A33 1.92285 0.00000 0.00000 0.00000 0.00000 1.92285 A34 1.92531 0.00000 0.00000 0.00000 0.00000 1.92531 A35 1.92877 0.00000 0.00000 0.00000 0.00000 1.92877 A36 1.89867 0.00000 0.00000 0.00000 0.00000 1.89867 A37 1.89667 0.00000 0.00000 0.00000 0.00000 1.89667 A38 1.89083 0.00000 0.00000 0.00000 0.00000 1.89083 A39 1.98477 0.00000 0.00000 0.00000 0.00000 1.98477 A40 2.14639 0.00000 0.00000 0.00000 0.00000 2.14639 A41 2.15193 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Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000028 0.000006 NO RMS Displacement 0.000006 0.000004 NO Predicted change in Energy=-7.470612D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992907 7.927689 6.677247 2 9 0 -2.007026 10.812339 2.835653 3 9 0 2.412032 9.469450 -0.000109 4 8 0 1.072978 8.393432 4.471211 5 7 0 1.117256 11.169693 5.084436 6 7 0 2.151764 10.906546 5.914747 7 7 0 2.699671 12.550832 4.462364 8 7 0 -0.511391 7.358183 6.486225 9 7 0 3.789810 4.281901 11.978586 10 6 0 3.071518 11.759312 5.503181 11 6 0 1.464084 12.145299 4.227279 12 6 0 -0.104887 10.396144 5.145312 13 6 0 -0.064489 9.169024 4.193432 14 6 0 -1.365205 8.319450 4.372162 15 6 0 -1.373772 7.104249 3.433533 16 6 0 -1.499391 7.859309 5.800359 17 6 0 -2.209267 7.235655 8.040537 18 6 0 -0.890951 7.007097 7.765328 19 6 0 2.997865 4.744256 11.268429 20 6 0 0.109683 6.428973 8.681392 21 6 0 -0.108397 6.398443 10.064217 22 6 0 0.832828 5.843605 10.916356 23 6 0 2.017521 5.316181 10.389618 24 6 0 2.251292 5.348940 9.010531 25 6 0 1.300605 5.902605 8.167335 26 6 0 0.062453 9.652387 2.751355 27 6 0 1.187977 9.325461 1.997134 28 6 0 1.313255 9.799685 0.701566 29 6 0 0.352936 10.600271 0.105805 30 6 0 -0.775605 10.932580 0.846860 31 6 0 -0.899272 10.457747 2.141292 32 1 0 4.042592 11.816637 5.974282 33 1 0 0.794622 12.524695 3.468786 34 1 0 0.904669 7.946522 5.320412 35 1 0 -2.219804 8.957043 4.135849 36 1 0 -2.757784 7.022036 8.945755 37 1 0 -1.011576 6.825556 10.485833 38 1 0 0.658241 5.825442 11.985910 39 1 0 3.170014 4.940455 8.605431 40 1 0 1.475426 5.924281 7.098182 41 1 0 1.961289 8.705441 2.430145 42 1 0 0.485440 10.953807 -0.909426 43 1 0 -1.558933 11.555852 0.432548 44 1 0 -0.946213 11.045174 4.900703 45 1 0 -0.210286 10.061444 6.177616 46 1 0 -0.494595 6.482334 3.614654 47 1 0 -2.270377 6.502889 3.599941 48 1 0 -1.365055 7.426662 2.389961 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.904183 0.000000 3 F 8.727970 5.419683 0.000000 4 O 4.649186 4.244124 4.789946 0.000000 5 N 5.471844 3.865989 5.515421 2.843525 0.000000 6 N 5.993549 5.175445 6.092495 3.092461 1.352357 7 N 7.660587 5.274613 5.430590 4.464323 2.190560 8 N 2.553184 5.243548 7.421346 2.764461 4.375513 9 N 9.348862 12.642909 13.126235 8.980341 10.105124 10 C 7.268907 5.814127 5.997048 4.048243 2.083779 11 C 6.607219 3.970140 5.092109 3.780076 1.344178 12 C 4.096432 3.020906 5.802499 2.419222 1.447660 13 C 4.035577 2.884007 4.879466 1.404471 2.488591 14 C 2.848913 2.997881 5.891246 2.441316 3.846276 15 C 3.717705 3.808990 5.631731 2.953872 5.045646 16 C 1.733262 4.215159 7.178942 2.944317 4.279957 17 C 1.718012 6.318576 9.539300 4.985346 5.939777 18 C 2.539612 6.326704 8.790613 4.078007 5.342966 19 C 8.191614 11.531794 12.233177 7.951342 9.113984 20 C 3.986078 7.607038 9.482287 4.744751 6.035539 21 C 4.704313 8.679828 10.820088 6.054531 7.004661 22 C 6.078627 9.902063 11.610764 6.935357 7.903126 23 C 6.760626 10.171879 11.196057 6.737148 7.951040 24 C 6.292518 9.279608 9.909393 5.591313 7.112062 25 C 4.975497 7.966979 8.981358 4.462887 6.105743 26 C 5.265210 2.373887 3.622780 2.358821 2.976256 27 C 6.429387 3.622426 2.346918 2.646311 3.596891 28 C 7.599747 4.074808 1.344884 4.030571 4.596182 29 C 7.843546 3.614757 2.351563 4.944227 5.069043 30 C 6.923815 2.342254 3.608203 4.795879 4.647171 31 C 5.599946 1.354619 4.065349 3.685064 3.638043 32 H 8.069469 6.888940 6.622790 4.774533 3.125372 33 H 6.765505 3.343987 4.897322 4.260243 2.133177 34 H 4.127039 4.781726 5.735800 0.974268 3.238783 35 H 2.848852 2.275502 6.230780 3.357461 4.114804 36 H 2.453899 7.229342 10.618159 6.047893 6.865040 37 H 4.432347 8.683929 11.343115 6.555858 7.251107 38 H 6.777332 10.756393 12.649871 7.952187 8.740827 39 H 7.114988 9.724768 9.754058 5.780344 7.444100 40 H 4.914960 7.361368 7.989442 3.627623 5.630081 41 H 6.571669 4.511206 2.587085 2.247755 3.718897 42 H 8.877719 4.500890 2.596523 5.987652 6.030935 43 H 7.363160 2.555096 4.506531 5.765298 5.380629 44 H 4.130832 2.333232 6.146436 3.360556 2.075372 45 H 3.541965 3.867924 6.737306 2.709400 2.045881 46 H 4.208335 4.652229 5.517051 2.615965 5.170073 47 H 3.467263 4.384615 6.609523 3.938437 5.954733 48 H 4.613215 3.474705 4.914448 3.348171 5.237590 6 7 8 9 10 6 N 0.000000 7 N 2.261260 0.000000 8 N 4.473238 6.431993 0.000000 9 N 9.129033 11.227520 7.624294 0.000000 10 C 1.320054 1.359439 5.759648 9.917584 0.000000 11 C 2.203398 1.321513 5.649940 11.283829 2.088243 12 C 2.438240 3.602033 3.345520 9.962242 3.475031 13 C 3.300559 4.376017 2.955634 9.967358 4.273122 14 C 4.630519 5.868215 2.474327 10.036616 5.726811 15 C 5.748330 6.878714 3.182312 10.375266 6.761188 16 C 4.757065 6.436827 1.302952 8.885042 6.015940 17 C 6.083833 8.071686 2.305143 7.760271 7.401915 18 C 5.280953 7.384790 1.379649 6.862053 6.588020 19 C 8.206803 10.361181 6.482049 1.159858 9.080447 20 C 5.645625 7.873080 2.463315 5.387461 6.876482 21 C 6.530652 8.781679 3.726330 4.831208 7.723588 22 C 7.238028 9.493472 4.871030 3.508702 8.325249 23 C 7.162029 9.377517 5.079532 2.595296 8.154882 24 C 6.362450 8.529603 4.247540 3.509267 7.353036 25 C 5.553201 7.738418 2.868478 4.832024 6.673444 26 C 3.993143 4.275916 4.420625 11.308276 4.589788 27 C 4.333175 4.331927 5.187482 11.482003 4.665160 28 C 5.394951 4.861539 6.538542 12.796500 5.476051 29 C 6.088793 5.318972 7.208881 13.881528 6.153514 30 C 5.852662 5.269550 6.681958 13.747359 6.096324 31 C 4.873316 4.766631 5.351280 12.526010 5.363166 32 H 2.099296 2.151366 6.393642 9.637832 1.080837 33 H 3.231558 2.148742 6.124006 12.220126 3.147829 34 H 3.266531 5.015770 1.926262 8.129253 4.389306 35 H 5.106432 6.101079 3.316519 10.930733 6.141693 36 H 6.955580 8.969515 3.347919 7.718639 8.262799 37 H 6.896088 9.101337 4.065802 5.634873 8.114211 38 H 8.056503 10.295730 5.827853 3.491318 9.113753 39 H 6.623508 8.677792 4.887656 3.492279 7.492027 40 H 5.165358 7.235848 2.525472 5.645540 6.256127 41 H 4.125966 4.411593 4.937716 10.681008 4.472392 42 H 7.024828 6.025731 8.283588 14.884019 6.961190 43 H 6.651720 5.946857 7.440752 14.657094 6.869774 44 H 3.262662 3.968831 4.036936 10.875118 4.124940 45 H 2.522416 4.196069 2.737430 9.113459 3.756043 46 H 5.645112 6.910037 3.002218 9.651600 6.643056 47 H 6.656264 7.875453 3.486574 10.576406 7.732279 48 H 6.074679 6.861047 4.184831 11.331543 6.938816 11 12 13 14 15 11 C 0.000000 12 C 2.522697 0.000000 13 C 3.346026 1.553554 0.000000 14 C 4.760567 2.549279 1.563836 0.000000 15 C 5.839148 3.921330 2.560267 1.535517 0.000000 16 C 5.443021 2.968040 2.521213 1.506480 2.487521 17 C 7.220738 4.774876 4.810220 3.917145 4.683995 18 C 6.668216 4.355229 4.256220 3.668890 4.359701 19 C 10.329847 8.891765 8.888880 8.909371 9.277196 20 C 7.372240 5.318680 5.261179 4.931395 5.495149 21 C 8.340798 6.338553 6.491854 6.137534 6.787143 22 C 9.211601 7.410120 7.553894 7.334005 7.902591 23 C 9.215073 7.603511 7.587614 7.528096 7.942617 24 C 8.348036 6.779806 6.569653 6.589192 6.879325 25 C 7.383901 5.594634 5.322113 5.229820 5.568224 26 C 3.218313 2.512411 1.526217 2.538099 3.003517 27 C 3.605727 3.567756 2.533153 3.629264 3.682335 28 C 4.237370 4.702527 3.806446 4.778966 4.684990 29 C 4.539637 5.064376 4.351024 5.133806 5.126156 30 C 4.232508 4.383414 3.849072 4.427622 4.658842 31 C 3.575560 3.107890 2.562996 3.125091 3.625050 32 H 3.131892 4.461679 5.200904 6.636368 7.615708 33 H 1.080477 2.854922 3.538885 4.813006 5.838186 34 H 4.374656 2.655280 1.924543 2.488088 3.075879 35 H 4.872819 2.750073 2.166480 1.092112 2.154499 36 H 8.144692 5.732873 5.869240 4.953817 5.683910 37 H 8.578932 6.487863 6.781087 6.303471 7.067092 38 H 10.039240 8.262413 8.510264 8.263387 8.882994 39 H 8.601639 7.243062 6.914373 7.064445 7.216407 40 H 6.851517 5.129196 4.619229 4.608384 4.789562 41 H 3.912739 3.807846 2.725412 3.871174 3.833176 42 H 5.363127 6.108954 5.433878 6.185459 6.094019 43 H 4.887337 5.066490 4.698357 5.102195 5.371869 44 H 2.733735 1.090368 2.190345 2.807933 4.226853 45 H 3.309046 1.090315 2.180518 2.761892 4.198654 46 H 6.023363 4.220509 2.781776 2.169510 1.092033 47 H 6.795332 4.715395 3.510904 2.171532 1.092348 48 H 5.800457 4.242382 2.824854 2.173980 1.092277 16 17 18 19 20 16 C 0.000000 17 C 2.431310 0.000000 18 C 2.226559 1.365993 0.000000 19 C 7.734898 6.613666 5.702198 0.000000 20 C 3.596572 2.537511 1.474677 4.227603 0.000000 21 C 4.716935 3.034775 2.503547 3.719586 1.400249 22 C 5.972916 4.411630 3.775462 2.453550 2.420880 23 C 6.316444 5.202720 4.266768 1.435438 2.792165 24 C 5.538481 4.939349 3.764799 2.453796 2.421010 25 C 4.155868 3.756635 2.486852 3.720114 1.399861 26 C 3.866641 6.243137 5.748605 10.258994 6.749665 27 C 4.882220 7.240945 6.555060 10.498573 7.364215 28 C 6.137892 8.534806 7.909095 11.834435 8.745736 29 C 6.585738 8.991414 8.551400 12.879936 9.539371 30 C 5.874183 8.214113 7.955370 12.694233 9.079984 31 C 4.527781 6.848289 6.598245 11.451476 7.747382 32 H 6.812068 8.021257 7.118944 8.895956 7.198830 33 H 5.697767 7.609087 7.193421 11.234943 8.049734 34 H 2.453050 4.195356 3.175591 7.072120 3.772418 35 H 2.120049 4.267303 4.329117 9.790063 5.699089 36 H 3.489712 1.079779 2.208777 6.611399 2.940065 37 H 4.822891 2.753565 2.729223 4.584744 2.161136 38 H 6.859521 5.077132 4.648615 2.675366 3.403675 39 H 6.179925 5.875688 4.633381 2.675759 3.403980 40 H 3.778652 4.023021 2.686506 4.593609 2.150935 41 H 4.904140 7.143551 6.283616 9.740675 6.905711 42 H 7.650927 10.059222 9.629243 13.898596 10.611273 43 H 6.517774 8.773172 8.654885 13.585970 9.854573 44 H 3.356356 5.095714 4.951282 9.788016 6.059525 45 H 2.579440 3.930838 3.509012 8.030012 4.423361 46 H 2.771819 4.805833 4.202447 8.590603 5.102924 47 H 2.697432 4.501064 4.416728 9.468521 5.611711 48 H 3.440356 5.716484 5.412520 10.249759 6.538527 21 22 23 24 25 21 C 0.000000 22 C 1.385601 0.000000 23 C 2.407634 1.399688 0.000000 24 C 2.789236 2.426706 1.399143 0.000000 25 C 2.414395 2.789160 2.407572 1.386121 0.000000 26 C 8.005954 9.042541 8.998224 7.904933 6.702740 27 C 8.679046 9.581334 9.337893 8.132103 7.056912 28 C 10.062245 10.964639 10.698417 9.472483 8.421704 29 C 10.818418 11.820499 11.681150 10.510680 9.378402 30 C 10.293845 11.396468 11.419708 10.343340 9.121439 31 C 8.937348 10.064404 10.147821 9.122084 7.867781 32 H 7.957079 8.390697 8.114926 7.366049 6.877772 33 H 9.046884 10.005234 10.067574 9.182825 8.135382 34 H 5.091810 5.978462 5.818417 4.709332 3.526943 35 H 6.793381 8.061472 8.385727 7.534695 6.162447 36 H 2.942632 4.261979 5.272402 5.281504 4.281307 37 H 1.084398 2.133402 3.385691 3.873399 3.401978 38 H 2.146850 1.083862 2.157578 3.408481 3.872996 39 H 3.873210 3.408591 2.157019 1.083982 2.147638 40 H 3.395687 3.872712 3.390752 2.142444 1.083569 41 H 8.239230 9.026590 8.651211 7.392679 6.419326 42 H 11.896421 12.887357 12.720003 11.529888 10.419536 43 H 11.021433 12.176228 12.282824 11.252794 9.998155 44 H 6.996851 8.149196 8.469549 7.717630 6.493465 45 H 5.341687 6.429145 6.724701 6.024323 4.851568 46 H 6.461660 7.448817 7.319205 6.159543 4.928056 47 H 6.817033 7.974615 8.117516 7.145039 5.828666 48 H 7.844146 8.946294 8.938146 7.824758 6.542671 26 27 28 29 30 26 C 0.000000 27 C 1.393748 0.000000 28 C 2.405792 1.385308 0.000000 29 C 2.825208 2.428902 1.384948 0.000000 30 C 2.443018 2.785968 2.380734 1.390395 0.000000 31 C 1.394882 2.378963 2.720502 2.394065 1.384310 32 H 5.559924 5.492948 6.270479 7.037907 7.091336 33 H 3.049743 3.543386 3.918184 3.899761 3.446004 34 H 3.196774 3.609143 4.993485 5.876983 5.634939 35 H 2.758446 4.040150 4.998685 5.055735 4.099501 36 H 7.296785 8.316137 9.604964 10.031205 9.209424 37 H 8.304618 9.118420 10.487238 11.129033 10.480131 38 H 10.013865 10.597471 11.981655 12.807385 12.337634 39 H 8.132002 8.174738 9.462069 10.593068 10.567351 40 H 5.898320 6.137698 7.480758 8.486355 8.320411 41 H 2.146034 1.081635 2.145996 3.402901 3.867496 42 H 3.908187 3.404873 2.147690 1.083161 2.162226 43 H 3.410123 3.868862 3.377271 2.162207 1.083386 44 H 2.752629 3.992856 4.928406 4.987663 4.058994 45 H 3.461356 4.469143 5.690063 6.121638 5.430970 46 H 3.332390 3.678423 4.770662 5.476107 5.248271 47 H 4.010178 4.743007 5.666732 5.989933 5.425491 48 H 2.668751 3.205889 3.956672 4.270908 3.875574 31 32 33 34 35 31 C 0.000000 32 H 6.400033 0.000000 33 H 2.983922 4.162711 0.000000 34 H 4.434779 5.025127 4.939666 0.000000 35 H 2.823859 7.125639 4.718038 3.490942 0.000000 36 H 7.845948 8.835325 8.537917 5.235584 5.212376 37 H 9.101473 8.414845 9.218540 5.622289 6.806273 38 H 10.990933 9.137173 10.836973 6.999183 8.928243 39 H 9.422563 7.413921 9.462996 4.995956 8.072192 40 H 7.124765 6.524826 7.563166 2.752397 5.623859 41 H 3.367020 5.154830 4.126328 3.169551 4.522640 42 H 3.386795 7.796360 4.661761 6.930397 6.063020 43 H 2.135601 7.883902 3.961896 6.556510 4.572199 44 H 2.821636 5.160999 2.696270 3.633671 2.562680 45 H 4.113839 4.605326 3.796736 2.539846 3.070289 46 H 4.258928 7.389770 6.180087 2.647904 3.061401 47 H 4.432661 8.586443 6.758222 3.889089 2.512494 48 H 3.076730 7.833382 5.640745 3.742919 2.474023 36 37 38 39 40 36 H 0.000000 37 H 2.336598 0.000000 38 H 4.726902 2.457386 0.000000 39 H 6.291867 4.957339 4.303469 0.000000 40 H 4.747490 4.298099 4.956556 2.472113 0.000000 41 H 8.219287 8.790109 10.065038 7.332824 5.455410 42 H 11.095130 12.212103 13.878749 11.571510 9.507786 43 H 9.719436 11.124022 13.085627 11.529200 9.238648 44 H 5.985806 7.000224 8.945391 8.242326 6.075920 45 H 4.836355 5.447364 7.241155 6.598882 4.561270 46 H 5.816695 6.899143 8.475757 6.380799 4.040714 47 H 5.393033 7.007440 8.908436 7.556057 5.157860 48 H 6.714302 8.125849 9.936794 8.085799 5.700248 41 42 43 44 45 41 H 0.000000 42 H 4.287891 0.000000 43 H 4.950475 2.518494 0.000000 44 H 4.475665 5.984612 4.538792 0.000000 45 H 4.538505 7.176804 6.087522 1.771954 0.000000 46 H 3.518044 6.435980 6.082697 4.762079 4.411307 47 H 4.911890 6.909384 6.005911 4.906908 4.853009 48 H 3.563910 5.172141 4.573759 4.424125 4.756248 46 47 48 46 H 0.000000 47 H 1.775962 0.000000 48 H 1.774635 1.771162 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2319119 0.0729733 0.0655470 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.4771846763 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4347284422 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-13308.chk" B after Tr= -0.000016 0.000000 0.000001 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 7.66D-15 for 3648. Iteration 1 A*A^-1 deviation from orthogonality is 2.48D-15 for 3052 2950. Iteration 1 A^-1*A deviation from unit magnitude is 7.66D-15 for 3648. Iteration 1 A^-1*A deviation from orthogonality is 1.95D-15 for 3634 726. Error on total polarization charges = 0.01037 SCF Done: E(RwB97XD) = -1794.99735037 A.U. after 2 cycles NFock= 2 Conv=0.82D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000101 0.000001821 0.000001211 2 9 0.000000360 0.000001784 0.000001238 3 9 -0.000001588 -0.000000474 -0.000000608 4 8 -0.000000675 -0.000000358 -0.000000095 5 7 0.000001294 -0.000000377 0.000000026 6 7 0.000001824 -0.000001151 -0.000000239 7 7 0.000002092 -0.000001183 -0.000000445 8 7 -0.000000599 0.000000669 0.000000170 9 7 -0.000000027 -0.000002935 -0.000001915 10 6 0.000001936 -0.000001996 -0.000000578 11 6 0.000002079 -0.000000527 0.000000016 12 6 0.000001109 -0.000000004 0.000000580 13 6 0.000000134 0.000000515 0.000000120 14 6 -0.000000447 0.000001022 0.000000850 15 6 -0.000001419 0.000001271 0.000000607 16 6 -0.000000096 0.000001036 0.000000652 17 6 0.000000125 0.000001331 0.000000822 18 6 -0.000000048 0.000000381 0.000000039 19 6 -0.000000053 -0.000002661 -0.000001586 20 6 0.000000140 -0.000000314 -0.000000028 21 6 0.000000563 -0.000000262 -0.000000092 22 6 0.000000128 -0.000000981 -0.000000480 23 6 0.000000067 -0.000001889 -0.000001298 24 6 -0.000000581 -0.000001805 -0.000001486 25 6 -0.000000614 -0.000001122 -0.000000578 26 6 -0.000000700 0.000000535 0.000000296 27 6 -0.000000762 0.000000002 -0.000000241 28 6 -0.000000875 -0.000000017 -0.000000181 29 6 -0.000001032 0.000000656 0.000000321 30 6 -0.000000281 0.000001418 0.000000817 31 6 0.000000060 0.000001272 0.000000781 32 1 0.000002319 -0.000002443 -0.000001036 33 1 0.000001583 0.000000036 0.000000370 34 1 -0.000000219 -0.000000193 -0.000000376 35 1 -0.000000359 0.000001978 0.000000999 36 1 0.000000481 0.000001448 0.000001014 37 1 0.000000926 0.000000180 0.000000307 38 1 0.000000862 -0.000001105 -0.000000473 39 1 -0.000001045 -0.000002234 -0.000001631 40 1 -0.000000971 -0.000000941 -0.000000813 41 1 -0.000001107 -0.000000551 -0.000000662 42 1 -0.000000985 0.000000834 0.000000197 43 1 -0.000000052 0.000001888 0.000001171 44 1 0.000001394 0.000001030 0.000000750 45 1 0.000001232 0.000000170 0.000000334 46 1 -0.000002276 0.000000867 -0.000000082 47 1 -0.000002078 0.000001885 0.000000805 48 1 -0.000001922 0.000001495 0.000000432 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002935 RMS 0.000001084 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000000381 RMS 0.000000089 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= -8.37D-11 DEPred=-7.47D-12 R= 1.12D+01 Trust test= 1.12D+01 RLast= 3.36D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 0 -1 -1 ITU= 0 0 0 -1 0 0 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 ITU= -1 0 -1 0 0 0 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 ITU= -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 ITU= -1 0 -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 -1 -1 0 Eigenvalues --- 0.00027 0.00185 0.00370 0.00434 0.00573 Eigenvalues --- 0.00803 0.00862 0.01104 0.01286 0.01359 Eigenvalues --- 0.01593 0.01742 0.01775 0.01848 0.01919 Eigenvalues --- 0.01955 0.02035 0.02079 0.02134 0.02167 Eigenvalues --- 0.02176 0.02239 0.02276 0.02312 0.02402 Eigenvalues --- 0.02520 0.02655 0.02779 0.02822 0.03113 Eigenvalues --- 0.03479 0.03795 0.04197 0.04257 0.04584 Eigenvalues --- 0.04869 0.04954 0.05207 0.05335 0.05456 Eigenvalues --- 0.05627 0.05781 0.06638 0.07379 0.07441 Eigenvalues --- 0.07906 0.08620 0.08660 0.10229 0.10913 Eigenvalues --- 0.11913 0.12679 0.13037 0.13757 0.14077 Eigenvalues --- 0.14356 0.14648 0.14883 0.15213 0.15364 Eigenvalues --- 0.15439 0.15865 0.15889 0.16077 0.16998 Eigenvalues --- 0.17170 0.17821 0.18883 0.19387 0.20176 Eigenvalues --- 0.20471 0.21076 0.21394 0.21830 0.22003 Eigenvalues --- 0.22218 0.22588 0.23347 0.23766 0.23781 Eigenvalues --- 0.24029 0.24875 0.25592 0.26844 0.27595 Eigenvalues --- 0.28730 0.29026 0.29823 0.30187 0.30735 Eigenvalues --- 0.31697 0.32110 0.33124 0.33413 0.34021 Eigenvalues --- 0.34313 0.34512 0.34860 0.35015 0.35115 Eigenvalues --- 0.35232 0.35347 0.35509 0.35656 0.35673 Eigenvalues --- 0.35814 0.35887 0.36867 0.37006 0.37334 Eigenvalues --- 0.37748 0.38541 0.39076 0.39304 0.40167 Eigenvalues --- 0.41107 0.42212 0.42765 0.43432 0.44033 Eigenvalues --- 0.44793 0.45547 0.46002 0.46831 0.47208 Eigenvalues --- 0.48472 0.48768 0.49448 0.50638 0.51586 Eigenvalues --- 0.52159 0.52793 0.53509 0.54666 0.58375 Eigenvalues --- 0.60242 0.64441 1.24413 En-DIIS/RFO-DIIS IScMMF= 0 using points: 188 187 186 185 184 RFO step: Lambda=-5.12900307D-12. DidBck=T Rises=F RFO-DIIS coefs: 0.11535 0.19916 0.34347 0.33371 0.00832 Iteration 1 RMS(Cart)= 0.00001139 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27539 0.00000 0.00000 0.00000 0.00000 3.27539 R2 3.24657 0.00000 0.00000 0.00000 0.00000 3.24657 R3 2.55986 0.00000 0.00000 0.00000 0.00000 2.55986 R4 2.54146 0.00000 0.00000 0.00000 0.00000 2.54146 R5 2.65406 0.00000 0.00000 0.00000 0.00000 2.65406 R6 1.84110 0.00000 0.00000 0.00000 0.00000 1.84110 R7 2.55558 0.00000 0.00000 0.00000 0.00000 2.55558 R8 2.54013 0.00000 0.00000 0.00000 0.00000 2.54013 R9 2.73568 0.00000 0.00000 0.00000 0.00000 2.73568 R10 2.49454 0.00000 0.00000 0.00000 0.00000 2.49454 R11 2.56897 0.00000 0.00000 0.00000 0.00000 2.56897 R12 2.49730 0.00000 0.00000 0.00000 0.00000 2.49730 R13 2.46222 0.00000 0.00000 0.00000 0.00000 2.46222 R14 2.60716 0.00000 0.00000 0.00000 0.00000 2.60716 R15 2.19181 0.00000 0.00000 0.00000 0.00000 2.19181 R16 2.04249 0.00000 0.00000 0.00000 0.00000 2.04249 R17 2.04181 0.00000 0.00000 0.00000 0.00000 2.04181 R18 2.93579 0.00000 0.00000 0.00000 0.00000 2.93579 R19 2.06050 0.00000 0.00000 0.00000 0.00000 2.06050 R20 2.06040 0.00000 0.00000 0.00000 0.00000 2.06040 R21 2.95522 0.00000 0.00000 0.00000 0.00000 2.95522 R22 2.88413 0.00000 0.00000 0.00000 0.00000 2.88413 R23 2.90171 0.00000 0.00000 0.00000 0.00000 2.90171 R24 2.84683 0.00000 0.00000 0.00000 0.00000 2.84683 R25 2.06379 0.00000 0.00000 0.00000 0.00000 2.06379 R26 2.06364 0.00000 0.00000 0.00000 0.00000 2.06364 R27 2.06424 0.00000 0.00000 0.00000 0.00000 2.06424 R28 2.06410 0.00000 0.00000 0.00000 0.00000 2.06410 R29 2.58135 0.00000 0.00000 0.00000 0.00000 2.58135 R30 2.04049 0.00000 0.00000 0.00000 0.00000 2.04049 R31 2.78674 0.00000 0.00000 0.00000 0.00000 2.78674 R32 2.71258 0.00000 0.00000 0.00000 0.00000 2.71259 R33 2.64609 0.00000 0.00000 0.00000 0.00000 2.64609 R34 2.64535 0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000079 0.000006 NO RMS Displacement 0.000011 0.000004 NO Predicted change in Energy=-1.398574D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992904 7.927688 6.677246 2 9 0 -2.007026 10.812344 2.835649 3 9 0 2.412025 9.469442 -0.000117 4 8 0 1.072979 8.393435 4.471208 5 7 0 1.117254 11.169689 5.084443 6 7 0 2.151752 10.906543 5.914767 7 7 0 2.699677 12.550828 4.462390 8 7 0 -0.511388 7.358185 6.486223 9 7 0 3.789815 4.281918 11.978591 10 6 0 3.071511 11.759307 5.503212 11 6 0 1.464093 12.145293 4.227288 12 6 0 -0.104892 10.396142 5.145307 13 6 0 -0.064490 9.169025 4.193426 14 6 0 -1.365205 8.319448 4.372160 15 6 0 -1.373775 7.104246 3.433532 16 6 0 -1.499389 7.859309 5.800358 17 6 0 -2.209264 7.235655 8.040537 18 6 0 -0.890948 7.007098 7.765324 19 6 0 2.997869 4.744266 11.268430 20 6 0 0.109688 6.428975 8.681389 21 6 0 -0.108388 6.398456 10.064215 22 6 0 0.832836 5.843618 10.916354 23 6 0 2.017525 5.316185 10.389614 24 6 0 2.251291 5.348931 9.010527 25 6 0 1.300603 5.902595 8.167331 26 6 0 0.062450 9.652386 2.751349 27 6 0 1.187972 9.325457 1.997127 28 6 0 1.313250 9.799681 0.701560 29 6 0 0.352935 10.600272 0.105800 30 6 0 -0.775604 10.932585 0.846857 31 6 0 -0.899272 10.457751 2.141288 32 1 0 4.042580 11.816634 5.974324 33 1 0 0.794638 12.524690 3.468789 34 1 0 0.904673 7.946530 5.320412 35 1 0 -2.219805 8.957041 4.135846 36 1 0 -2.757779 7.022031 8.945754 37 1 0 -1.011565 6.825574 10.485831 38 1 0 0.658251 5.825462 11.985909 39 1 0 3.170008 4.940436 8.605426 40 1 0 1.475418 5.924261 7.098177 41 1 0 1.961282 8.705433 2.430135 42 1 0 0.485438 10.953809 -0.909431 43 1 0 -1.558930 11.555862 0.432546 44 1 0 -0.946213 11.045176 4.900694 45 1 0 -0.210299 10.061440 6.177610 46 1 0 -0.494602 6.482327 3.614653 47 1 0 -2.270383 6.502892 3.599940 48 1 0 -1.365055 7.426658 2.389959 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.904189 0.000000 3 F 8.727969 5.419683 0.000000 4 O 4.649187 4.244126 4.789945 0.000000 5 N 5.471837 3.865992 5.515434 2.843520 0.000000 6 N 5.993533 5.175449 6.092524 3.092462 1.352357 7 N 7.660581 5.274624 5.430621 4.464318 2.190561 8 N 2.553184 5.243552 7.421344 2.764462 4.375503 9 N 9.348859 12.642912 13.126239 8.980344 10.105110 10 C 7.268893 5.814135 5.997085 4.048241 2.083780 11 C 6.607217 3.970148 5.092122 3.780067 1.344178 12 C 4.096428 3.020904 5.802502 2.419220 1.447660 13 C 4.035578 2.884008 4.879465 1.404470 2.488591 14 C 2.848913 2.997888 5.891244 2.441316 3.846274 15 C 3.717704 3.808997 5.631729 2.953875 5.045647 16 C 1.733263 4.215165 7.178941 2.944318 4.279950 17 C 1.718012 6.318581 9.539299 4.985347 5.939767 18 C 2.539610 6.326707 8.790611 4.078007 5.342954 19 C 8.191612 11.531797 12.233178 7.951344 9.113971 20 C 3.986077 7.607042 9.482286 4.744751 6.035527 21 C 4.704311 8.679828 10.820084 6.054528 7.004642 22 C 6.078624 9.902063 11.610761 6.935355 7.903108 23 C 6.760623 10.171881 11.196057 6.737149 7.951028 24 C 6.292517 9.279616 9.909397 5.591319 7.112061 25 C 4.975496 7.966987 8.981362 4.462894 6.105743 26 C 5.265210 2.373887 3.622780 2.358821 2.976264 27 C 6.429386 3.622425 2.346917 2.646311 3.596903 28 C 7.599747 4.074808 1.344884 4.030571 4.596194 29 C 7.843549 3.614757 2.351563 4.944227 5.069054 30 C 6.923820 2.342254 3.608203 4.795880 4.647178 31 C 5.599949 1.354619 4.065348 3.685064 3.638048 32 H 8.069451 6.888948 6.622836 4.774535 3.125373 33 H 6.765509 3.343997 4.897325 4.260233 2.133177 34 H 4.127041 4.781729 5.735799 0.974268 3.238769 35 H 2.848854 2.275508 6.230778 3.357461 4.114803 36 H 2.453900 7.229349 10.618159 6.047894 6.865032 37 H 4.432344 8.683926 11.343109 6.555853 7.251083 38 H 6.777329 10.756391 12.649867 7.952184 8.740806 39 H 7.114986 9.724778 9.754065 5.780354 7.444105 40 H 4.914958 7.361380 7.989450 3.627636 5.630090 41 H 6.571667 4.511206 2.587084 2.247755 3.718910 42 H 8.877722 4.500890 2.596523 5.987653 6.030947 43 H 7.363166 2.555095 4.506531 5.765299 5.380635 44 H 4.130837 2.333226 6.146434 3.360554 2.075371 45 H 3.541953 3.867918 6.737310 2.709400 2.045880 46 H 4.208333 4.652239 5.517055 2.615976 5.170080 47 H 3.467261 4.384618 6.609521 3.938443 5.954732 48 H 4.613215 3.474713 4.914445 3.348173 5.237593 6 7 8 9 10 6 N 0.000000 7 N 2.261259 0.000000 8 N 4.473222 6.431981 0.000000 9 N 9.129012 11.227491 7.624294 0.000000 10 C 1.320054 1.359440 5.759631 9.917552 0.000000 11 C 2.203398 1.321514 5.649931 11.283809 2.088243 12 C 2.438240 3.602034 3.345516 9.962241 3.475032 13 C 3.300562 4.376020 2.955635 9.967360 4.273126 14 C 4.630516 5.868218 2.474327 10.036616 5.726811 15 C 5.748332 6.878721 3.182314 10.375270 6.761193 16 C 4.757053 6.436821 1.302951 8.885042 6.015930 17 C 6.083812 8.071672 2.305144 7.760269 7.401894 18 C 5.280932 7.384774 1.379648 6.862052 6.587998 19 C 8.206783 10.361154 6.482049 1.159858 9.080417 20 C 5.645604 7.873061 2.463315 5.387460 6.876457 21 C 6.530621 8.781649 3.726328 4.831206 7.723551 22 C 7.237999 9.493441 4.871028 3.508700 8.325212 23 C 7.162009 9.377493 5.079530 2.595297 8.154854 24 C 6.362444 8.529591 4.247541 3.509270 7.353023 25 C 5.553197 7.738410 2.868480 4.832025 6.673434 26 C 3.993157 4.275931 4.420625 11.308278 4.589805 27 C 4.333197 4.331949 5.187481 11.482007 4.665187 28 C 5.394975 4.861566 6.538542 12.796504 5.476082 29 C 6.088813 5.318998 7.208882 13.881531 6.153542 30 C 5.852675 5.269569 6.681961 13.747361 6.096344 31 C 4.873326 4.766646 5.351282 12.526012 5.363180 32 H 2.099296 2.151366 6.393624 9.637793 1.080837 33 H 3.231557 2.148743 6.124001 12.220110 3.147830 34 H 3.266517 5.015754 1.926265 8.129254 4.389290 35 H 5.106429 6.101084 3.316519 10.930734 6.141694 36 H 6.955559 8.969502 3.347920 7.718633 8.262778 37 H 6.896050 9.101302 4.065799 5.634871 8.114169 38 H 8.056469 10.295694 5.827850 3.491314 9.113710 39 H 6.623512 8.677788 4.887658 3.492284 7.492025 40 H 5.165367 7.235853 2.525475 5.645544 6.256132 41 H 4.125993 4.411615 4.937714 10.681012 4.472422 42 H 7.024849 6.025759 8.283590 14.884023 6.961220 43 H 6.651730 5.946875 7.440755 14.657096 6.869790 44 H 3.262660 3.968830 4.036939 10.875120 4.124939 45 H 2.522413 4.196068 2.737423 9.113460 3.756041 46 H 5.645121 6.910049 3.002220 9.651605 6.643067 47 H 6.656263 7.875458 3.486578 10.576413 7.732282 48 H 6.074684 6.861058 4.184831 11.331546 6.938826 11 12 13 14 15 11 C 0.000000 12 C 2.522697 0.000000 13 C 3.346025 1.553553 0.000000 14 C 4.760568 2.549276 1.563837 0.000000 15 C 5.839152 3.921328 2.560269 1.535516 0.000000 16 C 5.443017 2.968036 2.521214 1.506480 2.487521 17 C 7.220732 4.774874 4.810222 3.917146 4.683995 18 C 6.668205 4.355226 4.256221 3.668889 4.359700 19 C 10.329829 8.891764 8.888881 8.909371 9.277198 20 C 7.372227 5.318679 5.261181 4.931395 5.495149 21 C 8.340777 6.338546 6.491852 6.137532 6.787143 22 C 9.211580 7.410115 7.553892 7.334003 7.902591 23 C 9.215057 7.603511 7.587615 7.528095 7.942617 24 C 8.348030 6.779813 6.569659 6.589193 6.879324 25 C 7.383898 5.594641 5.322120 5.229822 5.568224 26 C 3.218320 2.512411 1.526217 2.538100 3.003519 27 C 3.605736 3.567758 2.533153 3.629263 3.682334 28 C 4.237382 4.702529 3.806446 4.778967 4.684991 29 C 4.539651 5.064376 4.351023 5.133809 5.126161 30 C 4.232519 4.383412 3.849072 4.427627 4.658849 31 C 3.575568 3.107888 2.562996 3.125096 3.625057 32 H 3.131892 4.461680 5.200909 6.636368 7.615715 33 H 1.080477 2.854922 3.538883 4.813010 5.838190 34 H 4.374641 2.655274 1.924543 2.488091 3.075887 35 H 4.872824 2.750069 2.166480 1.092112 2.154498 36 H 8.144688 5.732873 5.869242 4.953818 5.683909 37 H 8.578908 6.487851 6.781082 6.303467 7.067091 38 H 10.039216 8.262405 8.510262 8.263384 8.882993 39 H 8.601639 7.243073 6.914381 7.064447 7.216406 40 H 6.851523 5.129210 4.619241 4.608387 4.789560 41 H 3.912748 3.807851 2.725411 3.871170 3.833172 42 H 5.363141 6.108955 5.433878 6.185462 6.094024 43 H 4.887347 5.066487 4.698357 5.102202 5.371878 44 H 2.733735 1.090368 2.190344 2.807935 4.226854 45 H 3.309046 1.090314 2.180515 2.761882 4.198646 46 H 6.023371 4.220512 2.781784 2.169512 1.092032 47 H 6.795334 4.715391 3.510905 2.171531 1.092349 48 H 5.800463 4.242380 2.824855 2.173981 1.092277 16 17 18 19 20 16 C 0.000000 17 C 2.431310 0.000000 18 C 2.226557 1.365993 0.000000 19 C 7.734897 6.613663 5.702197 0.000000 20 C 3.596572 2.537510 1.474677 4.227602 0.000000 21 C 4.716933 3.034774 2.503546 3.719585 1.400249 22 C 5.972914 4.411628 3.775461 2.453548 2.420879 23 C 6.316442 5.202718 4.266767 1.435438 2.792164 24 C 5.538482 4.939347 3.764799 2.453798 2.421010 25 C 4.155869 3.756633 2.486852 3.720115 1.399861 26 C 3.866642 6.243138 5.748605 10.258996 6.749666 27 C 4.882219 7.240945 6.555058 10.498576 7.364215 28 C 6.137892 8.534806 7.909095 11.834438 8.745736 29 C 6.585740 8.991416 8.551401 12.879938 9.539373 30 C 5.874186 8.214117 7.955372 12.694235 9.079987 31 C 4.527784 6.848293 6.598246 11.451478 7.747384 32 H 6.812056 8.021232 7.118919 8.895919 7.198800 33 H 5.697768 7.609087 7.193416 11.234929 8.049727 34 H 2.453053 4.195358 3.175592 7.072121 3.772419 35 H 2.120050 4.267305 4.329116 9.790064 5.699089 36 H 3.489713 1.079779 2.208777 6.611393 2.940063 37 H 4.822887 2.753563 2.729223 4.584743 2.161136 38 H 6.859518 5.077130 4.648614 2.675364 3.403674 39 H 6.179926 5.875686 4.633381 2.675763 3.403979 40 H 3.778653 4.023018 2.686505 4.593611 2.150934 41 H 4.904138 7.143550 6.283614 9.740679 6.905711 42 H 7.650930 10.059225 9.629244 13.898598 10.611274 43 H 6.517780 8.773178 8.654888 13.585972 9.854576 44 H 3.356359 5.095720 4.951286 9.788019 6.059530 45 H 2.579429 3.930829 3.509006 8.030014 4.423359 46 H 2.771819 4.805831 4.202445 8.590606 5.102923 47 H 2.697432 4.501064 4.416729 9.468527 5.611714 48 H 3.440356 5.716485 5.412519 10.249760 6.538527 21 22 23 24 25 21 C 0.000000 22 C 1.385601 0.000000 23 C 2.407635 1.399689 0.000000 24 C 2.789238 2.426707 1.399143 0.000000 25 C 2.414395 2.789160 2.407571 1.386121 0.000000 26 C 8.005951 9.042539 8.998225 7.904939 6.702747 27 C 8.679044 9.581333 9.337894 8.132108 7.056917 28 C 10.062242 10.964637 10.698418 9.472488 8.421709 29 C 10.818416 11.820497 11.681151 10.510686 9.378408 30 C 10.293843 11.396467 11.419709 10.343346 9.121446 31 C 8.937346 10.064403 10.147822 9.122090 7.867788 32 H 7.957035 8.390653 8.114892 7.366033 6.877760 33 H 9.046870 10.005219 10.067563 9.182822 8.135382 34 H 5.091807 5.978459 5.818416 4.709337 3.526951 35 H 6.793379 8.061471 8.385727 7.534697 6.162449 36 H 2.942630 4.261976 5.272397 5.281499 4.281302 37 H 1.084398 2.133402 3.385691 3.873400 3.401978 38 H 2.146850 1.083862 2.157579 3.408483 3.872997 39 H 3.873212 3.408592 2.157019 1.083982 2.147638 40 H 3.395687 3.872712 3.390752 2.142444 1.083569 41 H 8.239227 9.026588 8.651212 7.392684 6.419332 42 H 11.896419 12.887355 12.720004 11.529894 10.419542 43 H 11.021432 12.176227 12.282826 11.252801 9.998162 44 H 6.996850 8.149196 8.469553 7.717640 6.493477 45 H 5.341680 6.429141 6.724703 6.024333 4.851577 46 H 6.461660 7.448817 7.319205 6.159543 4.928055 47 H 6.817037 7.974618 8.117519 7.145041 5.828667 48 H 7.844145 8.946293 8.938144 7.824757 6.542670 26 27 28 29 30 26 C 0.000000 27 C 1.393748 0.000000 28 C 2.405792 1.385308 0.000000 29 C 2.825209 2.428901 1.384949 0.000000 30 C 2.443018 2.785968 2.380735 1.390395 0.000000 31 C 1.394882 2.378962 2.720502 2.394065 1.384310 32 H 5.559943 5.492981 6.270517 7.037939 7.091358 33 H 3.049746 3.543387 3.918188 3.899767 3.446011 34 H 3.196774 3.609143 4.993485 5.876984 5.634940 35 H 2.758445 4.040148 4.998684 5.055737 4.099505 36 H 7.296787 8.316137 9.604965 10.031208 9.209429 37 H 8.304612 9.118414 10.487233 11.129028 10.480126 38 H 10.013861 10.597468 11.981652 12.807382 12.337631 39 H 8.132010 8.174746 9.462077 10.593077 10.567360 40 H 5.898330 6.137708 7.480768 8.486365 8.320422 41 H 2.146034 1.081634 2.145995 3.402900 3.867496 42 H 3.908188 3.404874 2.147690 1.083161 2.162227 43 H 3.410123 3.868862 3.377271 2.162207 1.083386 44 H 2.752626 3.992854 4.928404 4.987658 4.058988 45 H 3.461355 4.469146 5.690065 6.121638 5.430966 46 H 3.332397 3.678428 4.770669 5.476116 5.248282 47 H 4.010178 4.743006 5.666732 5.989936 5.425497 48 H 2.668752 3.205886 3.956672 4.270913 3.875583 31 32 33 34 35 31 C 0.000000 32 H 6.400049 0.000000 33 H 2.983929 4.162712 0.000000 34 H 4.434780 5.025113 4.939652 0.000000 35 H 2.823862 7.125639 4.718045 3.490944 0.000000 36 H 7.845953 8.835298 8.537919 5.235586 5.212379 37 H 9.101468 8.414794 9.218523 5.622284 6.806269 38 H 10.990930 9.137121 10.836955 6.999179 8.928240 39 H 9.422572 7.413917 9.462997 4.995964 8.072195 40 H 7.124776 6.524831 7.563172 2.752412 5.623862 41 H 3.367019 5.154867 4.126328 3.169551 4.522637 42 H 3.386795 7.796397 4.661769 6.930398 6.063022 43 H 2.135602 7.883921 3.961904 6.556512 4.572205 44 H 2.821630 5.160997 2.696271 3.633669 2.562681 45 H 4.113835 4.605324 3.796737 2.539841 3.070278 46 H 4.258939 7.389783 6.180095 2.647919 3.061402 47 H 4.432665 8.586446 6.758225 3.889100 2.512490 48 H 3.076737 7.833395 5.640752 3.742925 2.474023 36 37 38 39 40 36 H 0.000000 37 H 2.336599 0.000000 38 H 4.726900 2.457386 0.000000 39 H 6.291861 4.957341 4.303471 0.000000 40 H 4.747484 4.298099 4.956556 2.472113 0.000000 41 H 8.219286 8.790104 10.065036 7.332832 5.455419 42 H 11.095134 12.212098 13.878746 11.571519 9.507796 43 H 9.719443 11.124018 13.085625 11.529209 9.238659 44 H 5.985814 7.000219 8.945389 8.242339 6.075936 45 H 4.836350 5.447350 7.241148 6.598897 4.561286 46 H 5.816691 6.899142 8.475757 6.380799 4.040712 47 H 5.393032 7.007442 8.908439 7.556058 5.157859 48 H 6.714302 8.125848 9.936793 8.085797 5.700245 41 42 43 44 45 41 H 0.000000 42 H 4.287891 0.000000 43 H 4.950474 2.518493 0.000000 44 H 4.475666 5.984607 4.538785 0.000000 45 H 4.538511 7.176804 6.087517 1.771954 0.000000 46 H 3.518046 6.435990 6.082710 4.762084 4.411306 47 H 4.911885 6.909387 6.005918 4.906907 4.852998 48 H 3.563902 5.172146 4.573770 4.424125 4.756241 46 47 48 46 H 0.000000 47 H 1.775961 0.000000 48 H 1.774634 1.771162 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2319117 0.0729733 0.0655470 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.4768927429 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4344365477 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-13308.chk" B after Tr= 0.000007 0.000000 0.000001 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 5.33D-15 for 3631. Iteration 1 A*A^-1 deviation from orthogonality is 4.02D-15 for 3003 2532. Iteration 1 A^-1*A deviation from unit magnitude is 5.11D-15 for 3631. Iteration 1 A^-1*A deviation from orthogonality is 2.12D-15 for 2847 2398. Error on total polarization charges = 0.01037 SCF Done: E(RwB97XD) = -1794.99735037 A.U. after 3 cycles NFock= 3 Conv=0.48D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000043 0.000001888 0.000000993 2 9 0.000000561 0.000001757 0.000001349 3 9 -0.000001431 -0.000000550 -0.000000760 4 8 -0.000000351 -0.000000307 -0.000000540 5 7 0.000002012 -0.000000282 -0.000000047 6 7 0.000001498 -0.000001585 -0.000000251 7 7 0.000002093 -0.000001511 -0.000000776 8 7 -0.000000609 0.000000408 -0.000000246 9 7 0.000000112 -0.000003184 -0.000001835 10 6 0.000001866 -0.000001557 -0.000000731 11 6 0.000001386 -0.000000259 0.000000422 12 6 0.000001383 0.000000854 0.000000536 13 6 -0.000000458 -0.000000095 0.000000562 14 6 -0.000000401 0.000001544 0.000000431 15 6 -0.000002092 0.000001227 0.000000441 16 6 -0.000000291 0.000001237 0.000000730 17 6 0.000000453 0.000001139 0.000000492 18 6 0.000000099 0.000000320 0.000000962 19 6 -0.000000325 -0.000002503 -0.000002138 20 6 -0.000000499 -0.000000195 -0.000000146 21 6 0.000000433 -0.000000627 -0.000000273 22 6 0.000000538 -0.000001069 -0.000000602 23 6 -0.000000150 -0.000001804 -0.000000412 24 6 -0.000000573 -0.000001803 -0.000001385 25 6 -0.000000300 -0.000000929 -0.000000716 26 6 -0.000000347 0.000000788 0.000000105 27 6 -0.000000767 -0.000000050 -0.000000270 28 6 -0.000001266 0.000000071 -0.000000157 29 6 -0.000000886 0.000000734 0.000000336 30 6 -0.000000231 0.000001254 0.000000687 31 6 -0.000000298 0.000001209 0.000000846 32 1 0.000002270 -0.000002539 -0.000000999 33 1 0.000001950 -0.000000088 0.000000448 34 1 -0.000000437 -0.000000447 -0.000000242 35 1 -0.000000235 0.000001789 0.000001138 36 1 0.000000422 0.000001617 0.000001007 37 1 0.000001035 0.000000203 0.000000266 38 1 0.000001002 -0.000001127 -0.000000568 39 1 -0.000000990 -0.000002104 -0.000001535 40 1 -0.000000942 -0.000000913 -0.000000776 41 1 -0.000001001 -0.000000576 -0.000000545 42 1 -0.000000962 0.000000829 0.000000291 43 1 -0.000000070 0.000001863 0.000001216 44 1 0.000001263 0.000000869 0.000000843 45 1 0.000001231 0.000000266 0.000000543 46 1 -0.000001834 0.000000788 0.000000154 47 1 -0.000001895 0.000001895 0.000000678 48 1 -0.000001923 0.000001554 0.000000471 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003184 RMS 0.000001095 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000000653 RMS 0.000000141 Search for a local minimum. Step number 189 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 DE= -2.82D-11 DEPred=-1.40D-11 R= 2.02D+00 Trust test= 2.02D+00 RLast= 5.25D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 0 -1 ITU= -1 0 0 0 -1 0 0 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 ITU= 0 -1 0 -1 0 0 0 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 ITU= -1 -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 ITU= 0 -1 0 -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 -1 -1 Eigenvalues --- 0.00145 0.00364 0.00459 0.00609 0.00662 Eigenvalues --- 0.00862 0.00925 0.01010 0.01145 0.01303 Eigenvalues --- 0.01580 0.01667 0.01822 0.01913 0.01960 Eigenvalues --- 0.02055 0.02099 0.02127 0.02161 0.02175 Eigenvalues --- 0.02232 0.02236 0.02276 0.02316 0.02412 Eigenvalues --- 0.02538 0.02583 0.02741 0.02903 0.03024 Eigenvalues --- 0.03406 0.03762 0.03969 0.04316 0.04551 Eigenvalues --- 0.04723 0.04955 0.05167 0.05460 0.05589 Eigenvalues --- 0.05832 0.06357 0.06724 0.06950 0.07431 Eigenvalues --- 0.07977 0.08234 0.08482 0.09680 0.10696 Eigenvalues --- 0.11371 0.13028 0.13637 0.13927 0.14002 Eigenvalues --- 0.14409 0.14643 0.15082 0.15203 0.15389 Eigenvalues --- 0.15446 0.15766 0.15920 0.16206 0.16422 Eigenvalues --- 0.17457 0.17794 0.18456 0.19276 0.20116 Eigenvalues --- 0.20427 0.21131 0.21545 0.21881 0.22185 Eigenvalues --- 0.22256 0.22449 0.23486 0.23698 0.24080 Eigenvalues --- 0.24659 0.25252 0.25781 0.26531 0.27624 Eigenvalues --- 0.28138 0.28860 0.29379 0.29907 0.30526 Eigenvalues --- 0.31194 0.32462 0.32912 0.33146 0.33878 Eigenvalues --- 0.34071 0.34281 0.34448 0.34810 0.34980 Eigenvalues --- 0.35190 0.35329 0.35368 0.35432 0.35602 Eigenvalues --- 0.35761 0.36002 0.36166 0.36571 0.37030 Eigenvalues --- 0.37291 0.37499 0.38489 0.39298 0.39929 Eigenvalues --- 0.40165 0.41684 0.42171 0.43204 0.43699 Eigenvalues --- 0.44774 0.45664 0.46251 0.46330 0.47796 Eigenvalues --- 0.48127 0.48693 0.49782 0.50268 0.50944 Eigenvalues --- 0.51178 0.51756 0.53188 0.54305 0.58589 Eigenvalues --- 0.60277 0.63566 1.24812 En-DIIS/RFO-DIIS IScMMF= 0 using points: 189 188 187 186 185 RFO step: Lambda=-1.33037450D-11. DidBck=T Rises=F RFO-DIIS coefs: 0.10346 0.20913 0.41953 0.11341 0.15447 Iteration 1 RMS(Cart)= 0.00000989 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27539 0.00000 0.00000 0.00000 0.00000 3.27539 R2 3.24657 0.00000 0.00000 0.00000 0.00000 3.24657 R3 2.55986 0.00000 0.00000 0.00000 0.00000 2.55986 R4 2.54146 0.00000 0.00000 0.00000 0.00000 2.54146 R5 2.65406 0.00000 0.00000 0.00000 0.00000 2.65406 R6 1.84110 0.00000 0.00000 0.00000 0.00000 1.84110 R7 2.55558 0.00000 0.00000 0.00000 0.00000 2.55558 R8 2.54013 0.00000 0.00000 0.00000 0.00000 2.54013 R9 2.73568 0.00000 0.00000 0.00000 0.00000 2.73568 R10 2.49454 0.00000 0.00000 0.00000 0.00000 2.49454 R11 2.56897 0.00000 0.00000 0.00000 0.00000 2.56897 R12 2.49730 0.00000 0.00000 0.00000 0.00000 2.49730 R13 2.46222 0.00000 0.00000 0.00000 0.00000 2.46222 R14 2.60716 0.00000 0.00000 0.00000 0.00000 2.60716 R15 2.19181 0.00000 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Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000072 0.000006 NO RMS Displacement 0.000010 0.000004 NO Predicted change in Energy=-2.554973D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992907 7.927684 6.677245 2 9 0 -2.007029 10.812335 2.835649 3 9 0 2.412035 9.469455 -0.000108 4 8 0 1.072979 8.393434 4.471211 5 7 0 1.117254 11.169693 5.084438 6 7 0 2.151761 10.906543 5.914749 7 7 0 2.699673 12.550829 4.462368 8 7 0 -0.511389 7.358186 6.486226 9 7 0 3.789811 4.281904 11.978588 10 6 0 3.071517 11.759307 5.503185 11 6 0 1.464084 12.145300 4.227282 12 6 0 -0.104889 10.396145 5.145310 13 6 0 -0.064489 9.169025 4.193430 14 6 0 -1.365205 8.319450 4.372162 15 6 0 -1.373774 7.104249 3.433533 16 6 0 -1.499389 7.859309 5.800359 17 6 0 -2.209266 7.235653 8.040537 18 6 0 -0.890950 7.007099 7.765328 19 6 0 2.997865 4.744255 11.268430 20 6 0 0.109685 6.428974 8.681393 21 6 0 -0.108394 6.398447 10.064218 22 6 0 0.832830 5.843607 10.916357 23 6 0 2.017522 5.316179 10.389617 24 6 0 2.251291 5.348935 9.010531 25 6 0 1.300604 5.902602 8.167335 26 6 0 0.062452 9.652386 2.751353 27 6 0 1.187978 9.325463 1.997134 28 6 0 1.313256 9.799686 0.701566 29 6 0 0.352936 10.600270 0.105803 30 6 0 -0.775606 10.932578 0.846857 31 6 0 -0.899274 10.457745 2.141289 32 1 0 4.042592 11.816629 5.974286 33 1 0 0.794623 12.524698 3.468791 34 1 0 0.904673 7.946529 5.320415 35 1 0 -2.219804 8.957044 4.135850 36 1 0 -2.757783 7.022033 8.945754 37 1 0 -1.011572 6.825564 10.485834 38 1 0 0.658244 5.825446 11.985911 39 1 0 3.170011 4.940448 8.605430 40 1 0 1.475424 5.924276 7.098182 41 1 0 1.961291 8.705446 2.430145 42 1 0 0.485440 10.953806 -0.909428 43 1 0 -1.558935 11.555849 0.432544 44 1 0 -0.946213 11.045176 4.900697 45 1 0 -0.210293 10.061445 6.177614 46 1 0 -0.494597 6.482334 3.614652 47 1 0 -2.270379 6.502891 3.599943 48 1 0 -1.365059 7.426663 2.389961 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.904184 0.000000 3 F 8.727972 5.419683 0.000000 4 O 4.649187 4.244124 4.789946 0.000000 5 N 5.471845 3.865993 5.515421 2.843523 0.000000 6 N 5.993547 5.175449 6.092495 3.092457 1.352357 7 N 7.660588 5.274620 5.430589 4.464319 2.190560 8 N 2.553184 5.243548 7.421347 2.764461 4.375509 9 N 9.348862 12.642912 13.126237 8.980344 10.105123 10 C 7.268905 5.814132 5.997047 4.048237 2.083779 11 C 6.607221 3.970146 5.092109 3.780074 1.344178 12 C 4.096434 3.020907 5.802498 2.419222 1.447659 13 C 4.035579 2.884007 4.879466 1.404470 2.488591 14 C 2.848912 2.997880 5.891247 2.441316 3.846275 15 C 3.717701 3.808986 5.631735 2.953874 5.045646 16 C 1.733262 4.215159 7.178943 2.944317 4.279955 17 C 1.718012 6.318576 9.539301 4.985347 5.939776 18 C 2.539611 6.326704 8.790614 4.078008 5.342963 19 C 8.191614 11.531797 12.233178 7.951344 9.113984 20 C 3.986078 7.607039 9.482288 4.744752 6.035536 21 C 4.704314 8.679829 10.820088 6.054531 7.004657 22 C 6.078627 9.902065 11.610765 6.935358 7.903124 23 C 6.760626 10.171881 11.196058 6.737150 7.951040 24 C 6.292518 9.279611 9.909396 5.591316 7.112065 25 C 4.975496 7.966981 8.981361 4.462891 6.105745 26 C 5.265211 2.373887 3.622780 2.358821 2.976258 27 C 6.429388 3.622426 2.346917 2.646311 3.596892 28 C 7.599748 4.074808 1.344884 4.030571 4.596183 29 C 7.843547 3.614757 2.351563 4.944226 5.069047 30 C 6.923816 2.342254 3.608203 4.795879 4.647175 31 C 5.599947 1.354619 4.065349 3.685064 3.638046 32 H 8.069466 6.888945 6.622788 4.774526 3.125373 33 H 6.765508 3.343996 4.897325 4.260243 2.133177 34 H 4.127042 4.781727 5.735800 0.974268 3.238775 35 H 2.848852 2.275500 6.230781 3.357460 4.114802 36 H 2.453899 7.229343 10.618160 6.047894 6.865039 37 H 4.432348 8.683928 11.343113 6.555857 7.251100 38 H 6.777333 10.756395 12.649870 7.952187 8.740824 39 H 7.114987 9.724771 9.754061 5.780348 7.444104 40 H 4.914958 7.361371 7.989446 3.627628 5.630085 41 H 6.571671 4.511206 2.587085 2.247755 3.718896 42 H 8.877720 4.500890 2.596523 5.987652 6.030939 43 H 7.363161 2.555096 4.506531 5.765298 5.380634 44 H 4.130839 2.333232 6.146431 3.360555 2.075371 45 H 3.541964 3.867922 6.737306 2.709402 2.045881 46 H 4.208333 4.652226 5.517054 2.615969 5.170075 47 H 3.467257 4.384611 6.609529 3.938440 5.954732 48 H 4.613211 3.474700 4.914455 3.348175 5.237592 6 7 8 9 10 6 N 0.000000 7 N 2.261260 0.000000 8 N 4.473230 6.431987 0.000000 9 N 9.129030 11.227515 7.624295 0.000000 10 C 1.320054 1.359440 5.759640 9.917578 0.000000 11 C 2.203398 1.321513 5.649936 11.283827 2.088243 12 C 2.438240 3.602032 3.345518 9.962245 3.475031 13 C 3.300556 4.376016 2.955634 9.967360 4.273120 14 C 4.630516 5.868214 2.474327 10.036617 5.726808 15 C 5.748327 6.878714 3.182314 10.375269 6.761186 16 C 4.757060 6.436824 1.302951 8.885042 6.015935 17 C 6.083828 8.071683 2.305143 7.760271 7.401910 18 C 5.280946 7.384786 1.379649 6.862053 6.588013 19 C 8.206800 10.361177 6.482050 1.159858 9.080441 20 C 5.645619 7.873075 2.463316 5.387461 6.876474 21 C 6.530644 8.781672 3.726329 4.831208 7.723579 22 C 7.238023 9.493466 4.871030 3.508702 8.325242 23 C 7.162027 9.377514 5.079532 2.595296 8.154877 24 C 6.362450 8.529602 4.247541 3.509269 7.353034 25 C 5.553200 7.738417 2.868479 4.832025 6.673441 26 C 3.993144 4.275918 4.420625 11.308278 4.589790 27 C 4.333174 4.331926 5.187483 11.482006 4.665159 28 C 5.394952 4.861540 6.538543 12.796503 5.476052 29 C 6.088796 5.318977 7.208881 13.881531 6.153518 30 C 5.852665 5.269556 6.681958 13.747361 6.096329 31 C 4.873319 4.766636 5.351280 12.526012 5.363170 32 H 2.099296 2.151366 6.393633 9.637823 1.080837 33 H 3.231557 2.148742 6.124004 12.220125 3.147829 34 H 3.266518 5.015759 1.926264 8.129254 4.389293 35 H 5.106428 6.101078 3.316519 10.930734 6.141690 36 H 6.955576 8.969513 3.347919 7.718638 8.262795 37 H 6.896077 9.101326 4.065801 5.634873 8.114199 38 H 8.056497 10.295723 5.827853 3.491316 9.113744 39 H 6.623510 8.677792 4.887657 3.492281 7.492026 40 H 5.165359 7.235849 2.525473 5.645542 6.256126 41 H 4.125964 4.411588 4.937717 10.681010 4.472387 42 H 7.024831 6.025737 8.283589 14.884022 6.961195 43 H 6.651724 5.946865 7.440752 14.657097 6.869780 44 H 3.262662 3.968829 4.036938 10.875124 4.124940 45 H 2.522417 4.196069 2.737427 9.113464 3.756044 46 H 5.645112 6.910037 3.002222 9.651604 6.643054 47 H 6.656261 7.875452 3.486575 10.576407 7.732276 48 H 6.074679 6.861049 4.184833 11.331547 6.938817 11 12 13 14 15 11 C 0.000000 12 C 2.522696 0.000000 13 C 3.346026 1.553554 0.000000 14 C 4.760566 2.549277 1.563837 0.000000 15 C 5.839149 3.921330 2.560268 1.535516 0.000000 16 C 5.443020 2.968039 2.521213 1.506480 2.487521 17 C 7.220737 4.774877 4.810221 3.917145 4.683994 18 C 6.668213 4.355229 4.256221 3.668890 4.359702 19 C 10.329845 8.891768 8.888882 8.909371 9.277198 20 C 7.372237 5.318681 5.261181 4.931396 5.495150 21 C 8.340793 6.338553 6.491855 6.137534 6.787144 22 C 9.211598 7.410122 7.553895 7.334005 7.902592 23 C 9.215072 7.603515 7.587617 7.528096 7.942618 24 C 8.348037 6.779811 6.569656 6.589192 6.879326 25 C 7.383903 5.594638 5.322116 5.229821 5.568225 26 C 3.218316 2.512411 1.526217 2.538099 3.003518 27 C 3.605727 3.567755 2.533153 3.629266 3.682338 28 C 4.237372 4.702526 3.806446 4.778967 4.684993 29 C 4.539643 5.064376 4.351023 5.133807 5.126156 30 C 4.232515 4.383414 3.849072 4.427623 4.658841 31 C 3.575565 3.107890 2.562996 3.125091 3.625049 32 H 3.131892 4.461679 5.200901 6.636364 7.615705 33 H 1.080477 2.854921 3.538886 4.813008 5.838189 34 H 4.374649 2.655277 1.924543 2.488092 3.075887 35 H 4.872819 2.750070 2.166479 1.092112 2.154499 36 H 8.144692 5.732875 5.869241 4.953817 5.683909 37 H 8.578924 6.487860 6.781086 6.303470 7.067093 38 H 10.039235 8.262414 8.510265 8.263387 8.882995 39 H 8.601642 7.243068 6.914376 7.064446 7.216407 40 H 6.851520 5.129202 4.619233 4.608385 4.789563 41 H 3.912737 3.807845 2.725412 3.871176 3.833181 42 H 5.363132 6.108954 5.433877 6.185460 6.094020 43 H 4.887344 5.066490 4.698357 5.102196 5.371867 44 H 2.733732 1.090368 2.190344 2.807933 4.226853 45 H 3.309046 1.090315 2.180517 2.761888 4.198651 46 H 6.023365 4.220510 2.781778 2.169510 1.092032 47 H 6.795333 4.715393 3.510905 2.171532 1.092348 48 H 5.800460 4.242381 2.824856 2.173981 1.092277 16 17 18 19 20 16 C 0.000000 17 C 2.431310 0.000000 18 C 2.226558 1.365993 0.000000 19 C 7.734898 6.613666 5.702198 0.000000 20 C 3.596572 2.537511 1.474677 4.227603 0.000000 21 C 4.716935 3.034776 2.503547 3.719586 1.400249 22 C 5.972916 4.411630 3.775462 2.453550 2.420879 23 C 6.316444 5.202720 4.266768 1.435438 2.792165 24 C 5.538481 4.939348 3.764799 2.453797 2.421010 25 C 4.155868 3.756633 2.486852 3.720114 1.399861 26 C 3.866641 6.243138 5.748606 10.258996 6.749666 27 C 4.882221 7.240946 6.555060 10.498575 7.364216 28 C 6.137893 8.534807 7.909096 11.834437 8.745737 29 C 6.585738 8.991414 8.551401 12.879938 9.539372 30 C 5.874183 8.214114 7.955371 12.694235 9.079985 31 C 4.527781 6.848290 6.598245 11.451478 7.747383 32 H 6.812062 8.021251 7.118936 8.895948 7.198820 33 H 5.697768 7.609087 7.193420 11.234942 8.049733 34 H 2.453053 4.195358 3.175593 7.072120 3.772420 35 H 2.120050 4.267304 4.329117 9.790064 5.699089 36 H 3.489713 1.079779 2.208777 6.611398 2.940064 37 H 4.822890 2.753566 2.729223 4.584745 2.161136 38 H 6.859521 5.077132 4.648615 2.675366 3.403675 39 H 6.179925 5.875687 4.633381 2.675760 3.403980 40 H 3.778652 4.023019 2.686505 4.593609 2.150935 41 H 4.904142 7.143553 6.283617 9.740677 6.905713 42 H 7.650928 10.059223 9.629243 13.898598 10.611274 43 H 6.517775 8.773174 8.654886 13.585972 9.854574 44 H 3.356359 5.095720 4.951286 9.788022 6.059530 45 H 2.579436 3.930837 3.509011 8.030018 4.423363 46 H 2.771820 4.805834 4.202449 8.590606 5.102927 47 H 2.697430 4.501061 4.416727 9.468520 5.611711 48 H 3.440355 5.716483 5.412521 10.249762 6.538529 21 22 23 24 25 21 C 0.000000 22 C 1.385601 0.000000 23 C 2.407635 1.399689 0.000000 24 C 2.789237 2.426706 1.399143 0.000000 25 C 2.414395 2.789160 2.407571 1.386121 0.000000 26 C 8.005954 9.042542 8.998226 7.904936 6.702743 27 C 8.679047 9.581335 9.337895 8.132106 7.056915 28 C 10.062245 10.964640 10.698419 9.472486 8.421706 29 C 10.818418 11.820500 11.681152 10.510683 9.378404 30 C 10.293845 11.396469 11.419710 10.343343 9.121442 31 C 8.937348 10.064406 10.147823 9.122087 7.867784 32 H 7.957068 8.390687 8.114919 7.366044 6.877767 33 H 9.046880 10.005232 10.067575 9.182828 8.135385 34 H 5.091810 5.978462 5.818418 4.709334 3.526947 35 H 6.793381 8.061472 8.385728 7.534696 6.162448 36 H 2.942632 4.261979 5.272401 5.281503 4.281304 37 H 1.084398 2.133402 3.385691 3.873399 3.401978 38 H 2.146850 1.083862 2.157578 3.408482 3.872996 39 H 3.873211 3.408591 2.157019 1.083981 2.147638 40 H 3.395687 3.872711 3.390752 2.142444 1.083569 41 H 8.239230 9.026591 8.651213 7.392682 6.419330 42 H 11.896421 12.887358 12.720005 11.529891 10.419539 43 H 11.021434 12.176230 12.282826 11.252797 9.998157 44 H 6.996855 8.149201 8.469556 7.717637 6.493472 45 H 5.341688 6.429148 6.724707 6.024331 4.851575 46 H 6.461663 7.448820 7.319208 6.159545 4.928058 47 H 6.817033 7.974614 8.117515 7.145038 5.828665 48 H 7.844148 8.946295 8.938148 7.824760 6.542673 26 27 28 29 30 26 C 0.000000 27 C 1.393748 0.000000 28 C 2.405792 1.385308 0.000000 29 C 2.825208 2.428901 1.384949 0.000000 30 C 2.443018 2.785968 2.380734 1.390395 0.000000 31 C 1.394882 2.378963 2.720502 2.394065 1.384310 32 H 5.559924 5.492947 6.270479 7.037910 7.091340 33 H 3.049749 3.543389 3.918189 3.899769 3.446013 34 H 3.196774 3.609144 4.993486 5.876984 5.634940 35 H 2.758446 4.040151 4.998686 5.055735 4.099502 36 H 7.296786 8.316138 9.604965 10.031206 9.209426 37 H 8.304616 9.118418 10.487237 11.129031 10.480130 38 H 10.013865 10.597472 11.981655 12.807386 12.337635 39 H 8.132005 8.174741 9.462072 10.593071 10.567354 40 H 5.898323 6.137702 7.480762 8.486358 8.320414 41 H 2.146034 1.081634 2.145996 3.402901 3.867496 42 H 3.908187 3.404873 2.147690 1.083161 2.162226 43 H 3.410123 3.868862 3.377271 2.162207 1.083386 44 H 2.752626 3.992852 4.928402 4.987659 4.058991 45 H 3.461356 4.469143 5.690063 6.121638 5.430969 46 H 3.332390 3.678425 4.770663 5.476106 5.248269 47 H 4.010178 4.743011 5.666736 5.989935 5.425491 48 H 2.668752 3.205894 3.956677 4.270910 3.875573 31 32 33 34 35 31 C 0.000000 32 H 6.400036 0.000000 33 H 2.983931 4.162712 0.000000 34 H 4.434780 5.025112 4.939661 0.000000 35 H 2.823858 7.125635 4.718039 3.490944 0.000000 36 H 7.845949 8.835320 8.537918 5.235586 5.212377 37 H 9.101472 8.414831 9.218534 5.622287 6.806272 38 H 10.990934 9.137162 10.836969 6.999182 8.928243 39 H 9.422566 7.413918 9.463000 4.995959 8.072193 40 H 7.124768 6.524824 7.563170 2.752403 5.623860 41 H 3.367020 5.154824 4.126329 3.169552 4.522642 42 H 3.386795 7.796365 4.661769 6.930398 6.063021 43 H 2.135602 7.883908 3.961906 6.556511 4.572199 44 H 2.821633 5.160999 2.696266 3.633670 2.562679 45 H 4.113838 4.605328 3.796734 2.539844 3.070282 46 H 4.258926 7.389767 6.180091 2.647915 3.061401 47 H 4.432660 8.586438 6.758225 3.889097 2.512494 48 H 3.076728 7.833382 5.640750 3.742928 2.474022 36 37 38 39 40 36 H 0.000000 37 H 2.336600 0.000000 38 H 4.726903 2.457386 0.000000 39 H 6.291865 4.957339 4.303469 0.000000 40 H 4.747487 4.298099 4.956556 2.472113 0.000000 41 H 8.219289 8.790108 10.065038 7.332827 5.455414 42 H 11.095131 12.212101 13.878750 11.571513 9.507789 43 H 9.719438 11.124021 13.085629 11.529203 9.238651 44 H 5.985813 7.000225 8.945396 8.242333 6.075927 45 H 4.836355 5.447361 7.241157 6.598890 4.561278 46 H 5.816694 6.899146 8.475760 6.380802 4.040716 47 H 5.393029 7.007440 8.908435 7.556055 5.157859 48 H 6.714300 8.125850 9.936795 8.085801 5.700250 41 42 43 44 45 41 H 0.000000 42 H 4.287891 0.000000 43 H 4.950474 2.518493 0.000000 44 H 4.475662 5.984608 4.538789 0.000000 45 H 4.538506 7.176803 6.087520 1.771954 0.000000 46 H 3.518049 6.435980 6.082695 4.762079 4.411308 47 H 4.911895 6.909386 6.005910 4.906907 4.853004 48 H 3.563917 5.172142 4.573756 4.424124 4.756246 46 47 48 46 H 0.000000 47 H 1.775962 0.000000 48 H 1.774635 1.771162 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2319119 0.0729733 0.0655469 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.4771350068 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4346787838 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-13308.chk" B after Tr= 0.000001 0.000000 -0.000003 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 1.02D-14 for 3666. Iteration 1 A*A^-1 deviation from orthogonality is 2.47D-15 for 2581 464. Iteration 1 A^-1*A deviation from unit magnitude is 9.99D-15 for 3666. Iteration 1 A^-1*A deviation from orthogonality is 3.20D-15 for 3670 3509. Error on total polarization charges = 0.01037 SCF Done: E(RwB97XD) = -1794.99735037 A.U. after 3 cycles NFock= 3 Conv=0.33D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000050 0.000001978 0.000001263 2 9 0.000000460 0.000001859 0.000001228 3 9 -0.000001602 -0.000000584 -0.000000702 4 8 -0.000000528 -0.000000352 -0.000000203 5 7 0.000001653 -0.000000556 0.000000241 6 7 0.000001748 -0.000001214 -0.000000278 7 7 0.000002251 -0.000001141 -0.000000214 8 7 -0.000000392 0.000000349 0.000000230 9 7 -0.000000009 -0.000003125 -0.000001987 10 6 0.000001814 -0.000001781 -0.000000788 11 6 0.000001983 -0.000000550 -0.000000111 12 6 0.000000948 0.000000299 0.000000453 13 6 -0.000000004 0.000000334 0.000000273 14 6 -0.000000533 0.000001197 0.000000648 15 6 -0.000001651 0.000001338 0.000000457 16 6 -0.000000238 0.000001164 0.000000682 17 6 0.000000092 0.000001270 0.000000828 18 6 0.000000093 0.000000496 0.000000075 19 6 -0.000000170 -0.000002461 -0.000001490 20 6 0.000000054 -0.000000336 -0.000000163 21 6 0.000000486 -0.000000405 -0.000000138 22 6 0.000000374 -0.000000995 -0.000000493 23 6 0.000000002 -0.000001761 -0.000001370 24 6 -0.000000683 -0.000001737 -0.000001331 25 6 -0.000000493 -0.000000999 -0.000000634 26 6 -0.000000473 0.000000651 0.000000272 27 6 -0.000000897 -0.000000102 -0.000000149 28 6 -0.000000941 0.000000016 -0.000000211 29 6 -0.000000885 0.000000802 0.000000240 30 6 -0.000000308 0.000001395 0.000000847 31 6 -0.000000037 0.000001213 0.000000814 32 1 0.000002240 -0.000002385 -0.000000995 33 1 0.000001693 -0.000000008 0.000000269 34 1 -0.000000398 -0.000000294 -0.000000422 35 1 -0.000000289 0.000001786 0.000001098 36 1 0.000000441 0.000001436 0.000001007 37 1 0.000000925 0.000000155 0.000000350 38 1 0.000000872 -0.000001101 -0.000000468 39 1 -0.000001024 -0.000002285 -0.000001629 40 1 -0.000000990 -0.000000984 -0.000000803 41 1 -0.000001119 -0.000000603 -0.000000647 42 1 -0.000000989 0.000000805 0.000000250 43 1 -0.000000085 0.000001936 0.000001178 44 1 0.000001310 0.000000908 0.000000855 45 1 0.000001262 0.000000219 0.000000413 46 1 -0.000002087 0.000000796 0.000000014 47 1 -0.000002018 0.000001890 0.000000732 48 1 -0.000001906 0.000001470 0.000000509 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003125 RMS 0.000001081 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000000487 RMS 0.000000082 Search for a local minimum. Step number 190 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 DE= 9.14D-11 DEPred=-2.55D-11 R=-3.58D+00 Trust test=-3.58D+00 RLast= 4.51D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 0 ITU= -1 -1 0 0 0 -1 0 0 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 ITU= -1 0 -1 0 -1 0 0 0 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 ITU= 0 -1 -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 ITU= -1 0 -1 0 -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 -1 Eigenvalues --- 0.00000 0.00100 0.00221 0.00308 0.00473 Eigenvalues --- 0.00635 0.00738 0.00828 0.00944 0.01264 Eigenvalues --- 0.01281 0.01442 0.01506 0.01576 0.01775 Eigenvalues --- 0.01873 0.01935 0.02021 0.02072 0.02101 Eigenvalues --- 0.02117 0.02178 0.02203 0.02254 0.02289 Eigenvalues --- 0.02310 0.02409 0.02558 0.02686 0.02852 Eigenvalues --- 0.03239 0.03294 0.03786 0.03993 0.04127 Eigenvalues --- 0.04512 0.04652 0.04968 0.05271 0.05393 Eigenvalues --- 0.05587 0.05641 0.06077 0.06356 0.06932 Eigenvalues --- 0.07282 0.08178 0.08316 0.09284 0.09391 Eigenvalues --- 0.11071 0.11723 0.12782 0.13133 0.13370 Eigenvalues --- 0.13600 0.14462 0.14829 0.15010 0.15201 Eigenvalues --- 0.15372 0.15508 0.15880 0.16020 0.16293 Eigenvalues --- 0.16542 0.16871 0.17610 0.18674 0.19139 Eigenvalues --- 0.19696 0.20247 0.20888 0.21384 0.21723 Eigenvalues --- 0.22187 0.22423 0.22629 0.23291 0.23438 Eigenvalues --- 0.23781 0.24603 0.25275 0.25421 0.26188 Eigenvalues --- 0.26964 0.28124 0.28450 0.29237 0.30057 Eigenvalues --- 0.30836 0.31432 0.31881 0.33160 0.33359 Eigenvalues --- 0.33809 0.33961 0.34474 0.34595 0.34741 Eigenvalues --- 0.34987 0.35139 0.35324 0.35454 0.35529 Eigenvalues --- 0.35631 0.35758 0.35913 0.36112 0.36342 Eigenvalues --- 0.36467 0.37480 0.37831 0.38686 0.39776 Eigenvalues --- 0.40804 0.41133 0.41729 0.42498 0.43246 Eigenvalues --- 0.44108 0.44600 0.45538 0.46890 0.47227 Eigenvalues --- 0.47563 0.48508 0.48871 0.49312 0.50532 Eigenvalues --- 0.51737 0.52698 0.53334 0.54095 0.58278 Eigenvalues --- 0.60701 0.66206 1.23846 Eigenvalue 1 is 3.82D-08 Eigenvector: D73 D75 D74 D76 A84 1 -0.37920 -0.35540 -0.34151 -0.31772 -0.14278 D19 D64 D68 D63 D18 1 0.13170 0.13100 0.11842 0.11553 0.11388 En-DIIS/RFO-DIIS IScMMF= 0 using points: 190 189 188 187 186 RFO step: Lambda=-3.48574191D-12. DidBck=T Rises=F RFO-DIIS coefs: 0.42660 0.21656 0.17349 0.14357 0.03978 Iteration 1 RMS(Cart)= 0.00000537 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27539 0.00000 0.00000 0.00000 0.00000 3.27539 R2 3.24657 0.00000 0.00000 0.00000 0.00000 3.24657 R3 2.55986 0.00000 0.00000 0.00000 0.00000 2.55986 R4 2.54146 0.00000 0.00000 0.00000 0.00000 2.54146 R5 2.65406 0.00000 0.00000 0.00000 0.00000 2.65407 R6 1.84110 0.00000 0.00000 0.00000 0.00000 1.84110 R7 2.55558 0.00000 0.00000 0.00000 0.00000 2.55558 R8 2.54013 0.00000 0.00000 0.00000 0.00000 2.54013 R9 2.73568 0.00000 0.00000 0.00000 0.00000 2.73568 R10 2.49454 0.00000 0.00000 0.00000 0.00000 2.49454 R11 2.56897 0.00000 0.00000 0.00000 0.00000 2.56897 R12 2.49730 0.00000 0.00000 0.00000 0.00000 2.49730 R13 2.46222 0.00000 0.00000 0.00000 0.00000 2.46222 R14 2.60716 0.00000 0.00000 0.00000 0.00000 2.60716 R15 2.19181 0.00000 0.00000 0.00000 0.00000 2.19182 R16 2.04249 0.00000 0.00000 0.00000 0.00000 2.04249 R17 2.04181 0.00000 0.00000 0.00000 0.00000 2.04181 R18 2.93579 0.00000 0.00000 0.00000 0.00000 2.93579 R19 2.06050 0.00000 0.00000 0.00000 0.00000 2.06050 R20 2.06040 0.00000 0.00000 0.00000 0.00000 2.06040 R21 2.95522 0.00000 0.00000 0.00000 0.00000 2.95522 R22 2.88413 0.00000 0.00000 0.00000 0.00000 2.88413 R23 2.90171 0.00000 0.00000 0.00000 0.00000 2.90171 R24 2.84683 0.00000 0.00000 0.00000 0.00000 2.84683 R25 2.06379 0.00000 0.00000 0.00000 0.00000 2.06379 R26 2.06364 0.00000 0.00000 0.00000 0.00000 2.06364 R27 2.06424 0.00000 0.00000 0.00000 0.00000 2.06424 R28 2.06410 0.00000 0.00000 0.00000 0.00000 2.06410 R29 2.58135 0.00000 0.00000 0.00000 0.00000 2.58135 R30 2.04049 0.00000 0.00000 0.00000 0.00000 2.04049 R31 2.78674 0.00000 0.00000 0.00000 0.00000 2.78674 R32 2.71258 0.00000 0.00000 0.00000 0.00000 2.71259 R33 2.64609 0.00000 0.00000 0.00000 0.00000 2.64609 R34 2.64535 0.00000 0.00000 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3.13798 0.00000 0.00000 0.00000 0.00000 3.13797 D90 0.00040 0.00000 0.00000 0.00000 0.00000 0.00040 D91 0.00603 0.00000 0.00000 0.00000 0.00000 0.00603 D92 -3.13155 0.00000 0.00000 0.00000 0.00000 -3.13155 D93 -3.14159 0.00000 0.00000 0.00000 0.00001 -3.14158 D94 0.00317 0.00000 0.00000 0.00000 0.00000 0.00317 D95 -0.00402 0.00000 0.00000 0.00000 0.00000 -0.00401 D96 3.14074 0.00000 0.00000 0.00000 0.00000 3.14074 D97 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00002 D98 -3.13507 0.00000 0.00000 0.00000 0.00000 -3.13507 D99 3.13841 0.00000 0.00000 0.00000 0.00000 3.13841 D100 0.00335 0.00000 0.00000 0.00000 0.00000 0.00335 D101 -3.10965 0.00000 0.00000 0.00000 0.00000 -3.10965 D102 0.02720 0.00000 0.00000 0.00000 0.00000 0.02720 D103 0.00176 0.00000 0.00000 0.00000 0.00000 0.00176 D104 3.13861 0.00000 0.00000 0.00000 0.00000 3.13861 D105 -0.02215 0.00000 0.00000 0.00000 0.00000 -0.02215 D106 3.10872 0.00000 0.00000 0.00000 0.00000 3.10872 D107 -3.13280 0.00000 0.00000 0.00000 0.00000 -3.13280 D108 -0.00193 0.00000 0.00000 0.00000 0.00000 -0.00193 D109 3.13917 0.00000 0.00000 0.00000 0.00000 3.13917 D110 -0.00043 0.00000 0.00000 0.00000 0.00000 -0.00043 D111 0.00235 0.00000 0.00000 0.00000 0.00000 0.00235 D112 -3.13725 0.00000 0.00000 0.00000 0.00000 -3.13725 D113 -3.14042 0.00000 0.00000 0.00000 0.00000 -3.14042 D114 0.00062 0.00000 0.00000 0.00000 0.00000 0.00062 D115 -0.00083 0.00000 0.00000 0.00000 0.00000 -0.00083 D116 3.14022 0.00000 0.00000 0.00000 0.00000 3.14022 D117 0.00069 0.00000 0.00000 0.00000 0.00000 0.00069 D118 3.14116 0.00000 0.00000 0.00000 0.00000 3.14116 D119 -3.14035 0.00000 0.00000 0.00000 0.00000 -3.14035 D120 0.00012 0.00000 0.00000 0.00000 0.00000 0.00012 D121 3.13176 0.00000 0.00000 0.00000 0.00000 3.13176 D122 0.00071 0.00000 0.00000 0.00000 0.00000 0.00071 D123 -0.00873 0.00000 0.00000 0.00000 0.00000 -0.00873 D124 -3.13978 0.00000 0.00000 0.00000 0.00000 -3.13978 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000032 0.000006 NO RMS Displacement 0.000005 0.000004 NO Predicted change in Energy=-5.234241D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992906 7.927688 6.677243 2 9 0 -2.007026 10.812339 2.835653 3 9 0 2.412033 9.469451 -0.000109 4 8 0 1.072977 8.393431 4.471210 5 7 0 1.117253 11.169689 5.084441 6 7 0 2.151755 10.906538 5.914757 7 7 0 2.699675 12.550825 4.462379 8 7 0 -0.511389 7.358186 6.486222 9 7 0 3.789817 4.281913 11.978586 10 6 0 3.071513 11.759302 5.503197 11 6 0 1.464088 12.145295 4.227287 12 6 0 -0.104892 10.396142 5.145309 13 6 0 -0.064491 9.169023 4.193428 14 6 0 -1.365207 8.319447 4.372158 15 6 0 -1.373776 7.104245 3.433531 16 6 0 -1.499390 7.859308 5.800356 17 6 0 -2.209265 7.235659 8.040535 18 6 0 -0.890949 7.007102 7.765326 19 6 0 2.997869 4.744260 11.268427 20 6 0 0.109686 6.428978 8.681391 21 6 0 -0.108392 6.398451 10.064216 22 6 0 0.832832 5.843611 10.916355 23 6 0 2.017523 5.316181 10.389615 24 6 0 2.251291 5.348937 9.010528 25 6 0 1.300605 5.902606 8.167334 26 6 0 0.062451 9.652385 2.751352 27 6 0 1.187976 9.325460 1.997132 28 6 0 1.313255 9.799685 0.701565 29 6 0 0.352936 10.600272 0.105804 30 6 0 -0.775604 10.932582 0.846859 31 6 0 -0.899273 10.457747 2.141291 32 1 0 4.042586 11.816623 5.974303 33 1 0 0.794630 12.524694 3.468792 34 1 0 0.904672 7.946527 5.320414 35 1 0 -2.219806 8.957041 4.135846 36 1 0 -2.757782 7.022042 8.945753 37 1 0 -1.011569 6.825567 10.485833 38 1 0 0.658247 5.825450 11.985909 39 1 0 3.170011 4.940449 8.605427 40 1 0 1.475425 5.924280 7.098180 41 1 0 1.961288 8.705440 2.430142 42 1 0 0.485440 10.953811 -0.909426 43 1 0 -1.558931 11.555856 0.432547 44 1 0 -0.946215 11.045175 4.900697 45 1 0 -0.210296 10.061439 6.177612 46 1 0 -0.494600 6.482328 3.614651 47 1 0 -2.270382 6.502888 3.599941 48 1 0 -1.365060 7.426657 2.389958 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.904181 0.000000 3 F 8.727969 5.419684 0.000000 4 O 4.649183 4.244123 4.789946 0.000000 5 N 5.471837 3.865988 5.515425 2.843522 0.000000 6 N 5.993536 5.175444 6.092504 3.092458 1.352356 7 N 7.660581 5.274619 5.430599 4.464319 2.190561 8 N 2.553184 5.243545 7.421343 2.764457 4.375502 9 N 9.348864 12.642906 13.126233 8.980339 10.105112 10 C 7.268895 5.814129 5.997059 4.048238 2.083779 11 C 6.607215 3.970144 5.092113 3.780073 1.344178 12 C 4.096427 3.020902 5.802499 2.419222 1.447659 13 C 4.035575 2.884005 4.879466 1.404471 2.488592 14 C 2.848912 2.997881 5.891245 2.441316 3.846275 15 C 3.717703 3.808993 5.631734 2.953875 5.045648 16 C 1.733262 4.215157 7.178940 2.944314 4.279950 17 C 1.718011 6.318572 9.539297 4.985342 5.939765 18 C 2.539612 6.326700 8.790610 4.078003 5.342953 19 C 8.191616 11.531793 12.233174 7.951341 9.113975 20 C 3.986078 7.607035 9.482285 4.744747 6.035526 21 C 4.704315 8.679825 10.820085 6.054527 7.004647 22 C 6.078628 9.902060 11.610761 6.935355 7.903115 23 C 6.760627 10.171877 11.196055 6.737147 7.951032 24 C 6.292518 9.279608 9.909393 5.591313 7.112057 25 C 4.975497 7.966977 8.981357 4.462886 6.105736 26 C 5.265208 2.373886 3.622780 2.358821 2.976260 27 C 6.429385 3.622425 2.346917 2.646311 3.596895 28 C 7.599745 4.074808 1.344884 4.030571 4.596186 29 C 7.843544 3.614757 2.351563 4.944227 5.069048 30 C 6.923813 2.342254 3.608204 4.795879 4.647174 31 C 5.599943 1.354618 4.065349 3.685063 3.638045 32 H 8.069454 6.888942 6.622803 4.774527 3.125372 33 H 6.765504 3.343995 4.897323 4.260241 2.133177 34 H 4.127040 4.781726 5.735800 0.974268 3.238773 35 H 2.848851 2.275502 6.230779 3.357461 4.114803 36 H 2.453898 7.229337 10.618156 6.047888 6.865027 37 H 4.432350 8.683925 11.343111 6.555854 7.251091 38 H 6.777334 10.756390 12.649867 7.952184 8.740814 39 H 7.114988 9.724768 9.754058 5.780345 7.444098 40 H 4.914959 7.361367 7.989442 3.627623 5.630076 41 H 6.571668 4.511206 2.587084 2.247756 3.718901 42 H 8.877717 4.500891 2.596524 5.987653 6.030940 43 H 7.363159 2.555097 4.506531 5.765298 5.380632 44 H 4.130833 2.333226 6.146432 3.360556 2.075371 45 H 3.541955 3.867918 6.737307 2.709400 2.045881 46 H 4.208334 4.652232 5.517056 2.615971 5.170078 47 H 3.467260 4.384617 6.609528 3.938440 5.954733 48 H 4.613213 3.474710 4.914454 3.348176 5.237595 6 7 8 9 10 6 N 0.000000 7 N 2.261260 0.000000 8 N 4.473222 6.431981 0.000000 9 N 9.129016 11.227496 7.624296 0.000000 10 C 1.320054 1.359439 5.759631 9.917558 0.000000 11 C 2.203398 1.321514 5.649930 11.283813 2.088242 12 C 2.438239 3.602034 3.345514 9.962240 3.475031 13 C 3.300558 4.376018 2.955630 9.967357 4.273122 14 C 4.630515 5.868216 2.474327 10.036618 5.726809 15 C 5.748329 6.878718 3.182314 10.375269 6.761189 16 C 4.757054 6.436821 1.302951 8.885044 6.015930 17 C 6.083814 8.071672 2.305143 7.760274 7.401895 18 C 5.280933 7.384775 1.379649 6.862054 6.587999 19 C 8.206788 10.361161 6.482051 1.159859 9.080424 20 C 5.645605 7.873062 2.463317 5.387462 6.876459 21 C 6.530630 8.781659 3.726331 4.831209 7.723563 22 C 7.238009 9.493452 4.871031 3.508703 8.325225 23 C 7.162015 9.377501 5.079533 2.595297 8.154862 24 C 6.362440 8.529590 4.247541 3.509269 7.353021 25 C 5.553188 7.738404 2.868479 4.832025 6.673427 26 C 3.993147 4.275923 4.420622 11.308274 4.589794 27 C 4.333181 4.331934 5.187479 11.482001 4.665168 28 C 5.394958 4.861548 6.538539 12.796498 5.476061 29 C 6.088800 5.318984 7.208878 13.881526 6.153525 30 C 5.852666 5.269560 6.681955 13.747356 6.096332 31 C 4.873318 4.766639 5.351277 12.526008 5.363171 32 H 2.099295 2.151366 6.393623 9.637799 1.080837 33 H 3.231557 2.148743 6.124000 12.220113 3.147829 34 H 3.266516 5.015758 1.926261 8.129250 4.389290 35 H 5.106428 6.101082 3.316518 10.930735 6.141692 36 H 6.955559 8.969500 3.347919 7.718642 8.262778 37 H 6.896063 9.101314 4.065803 5.634873 8.114183 38 H 8.056483 10.295708 5.827854 3.491317 9.113726 39 H 6.623502 8.677781 4.887657 3.492281 7.492015 40 H 5.165347 7.235837 2.525472 5.645542 6.256113 41 H 4.125973 4.411597 4.937714 10.681006 4.472398 42 H 7.024835 6.025743 8.283586 14.884017 6.961202 43 H 6.651723 5.946867 7.440750 14.657092 6.869781 44 H 3.262661 3.968831 4.036935 10.875119 4.124939 45 H 2.522414 4.196070 2.737421 9.113458 3.756041 46 H 5.645115 6.910043 3.002221 9.651605 6.643059 47 H 6.656261 7.875456 3.486576 10.576409 7.732278 48 H 6.074682 6.861057 4.184832 11.331547 6.938822 11 12 13 14 15 11 C 0.000000 12 C 2.522697 0.000000 13 C 3.346027 1.553554 0.000000 14 C 4.760568 2.549278 1.563836 0.000000 15 C 5.839153 3.921331 2.560269 1.535516 0.000000 16 C 5.443017 2.968036 2.521211 1.506480 2.487521 17 C 7.220728 4.774869 4.810217 3.917145 4.683994 18 C 6.668204 4.355222 4.256217 3.668890 4.359702 19 C 10.329834 8.891764 8.888880 8.909373 9.277198 20 C 7.372227 5.318675 5.261178 4.931396 5.495151 21 C 8.340783 6.338548 6.491852 6.137535 6.787145 22 C 9.211587 7.410117 7.553893 7.334006 7.902593 23 C 9.215062 7.603511 7.587615 7.528097 7.942618 24 C 8.348028 6.779808 6.569654 6.589193 6.879325 25 C 7.383892 5.594633 5.322113 5.229821 5.568226 26 C 3.218318 2.512411 1.526217 2.538098 3.003520 27 C 3.605731 3.567756 2.533153 3.629263 3.682338 28 C 4.237375 4.702527 3.806445 4.778965 4.684994 29 C 4.539645 5.064375 4.351022 5.133805 5.126159 30 C 4.232515 4.383412 3.849071 4.427622 4.658846 31 C 3.575565 3.107887 2.562994 3.125091 3.625054 32 H 3.131891 4.461678 5.200902 6.636364 7.615708 33 H 1.080477 2.854923 3.538886 4.813010 5.838193 34 H 4.374646 2.655277 1.924544 2.488093 3.075889 35 H 4.872822 2.750071 2.166479 1.092112 2.154499 36 H 8.144681 5.732866 5.869236 4.953816 5.683909 37 H 8.578916 6.487855 6.781084 6.303472 7.067095 38 H 10.039225 8.262409 8.510263 8.263388 8.882995 39 H 8.601633 7.243065 6.914375 7.064446 7.216407 40 H 6.851510 5.129196 4.619230 4.608385 4.789563 41 H 3.912741 3.807848 2.725412 3.871174 3.833180 42 H 5.363134 6.108953 5.433877 6.185459 6.094023 43 H 4.887343 5.066487 4.698356 5.102196 5.371874 44 H 2.733735 1.090368 2.190345 2.807935 4.226856 45 H 3.309046 1.090315 2.180517 2.761887 4.198650 46 H 6.023369 4.220512 2.781781 2.169511 1.092032 47 H 6.795336 4.715394 3.510905 2.171532 1.092349 48 H 5.800465 4.242384 2.824858 2.173980 1.092277 16 17 18 19 20 16 C 0.000000 17 C 2.431309 0.000000 18 C 2.226559 1.365993 0.000000 19 C 7.734900 6.613668 5.702200 0.000000 20 C 3.596573 2.537512 1.474677 4.227604 0.000000 21 C 4.716936 3.034777 2.503547 3.719587 1.400248 22 C 5.972918 4.411631 3.775463 2.453551 2.420880 23 C 6.316445 5.202721 4.266769 1.435439 2.792165 24 C 5.538482 4.939349 3.764799 2.453797 2.421011 25 C 4.155869 3.756634 2.486852 3.720114 1.399861 26 C 3.866639 6.243134 5.748602 10.258993 6.749663 27 C 4.882218 7.240942 6.555057 10.498572 7.364213 28 C 6.137890 8.534803 7.909092 11.834434 8.745734 29 C 6.585736 8.991411 8.551397 12.879934 9.539369 30 C 5.874181 8.214110 7.955368 12.694231 9.079982 31 C 4.527779 6.848286 6.598241 11.451475 7.747380 32 H 6.812056 8.021234 7.118920 8.895926 7.198802 33 H 5.697766 7.609081 7.193413 11.234933 8.049726 34 H 2.453053 4.195354 3.175589 7.072117 3.772416 35 H 2.120049 4.267302 4.329116 9.790065 5.699089 36 H 3.489712 1.079779 2.208777 6.611401 2.940065 37 H 4.822893 2.753567 2.729224 4.584745 2.161136 38 H 6.859522 5.077134 4.648616 2.675366 3.403675 39 H 6.179925 5.875688 4.633381 2.675760 3.403980 40 H 3.778652 4.023020 2.686506 4.593609 2.150935 41 H 4.904139 7.143549 6.283613 9.740674 6.905710 42 H 7.650926 10.059220 9.629241 13.898594 10.611271 43 H 6.517774 8.773170 8.654883 13.585969 9.854572 44 H 3.356357 5.095713 4.951281 9.788018 6.059525 45 H 2.579431 3.930826 3.509002 8.030013 4.423355 46 H 2.771820 4.805834 4.202450 8.590607 5.102927 47 H 2.697430 4.501063 4.416729 9.468523 5.611713 48 H 3.440355 5.716484 5.412521 10.249762 6.538529 21 22 23 24 25 21 C 0.000000 22 C 1.385601 0.000000 23 C 2.407635 1.399689 0.000000 24 C 2.789237 2.426707 1.399143 0.000000 25 C 2.414394 2.789159 2.407571 1.386121 0.000000 26 C 8.005951 9.042539 8.998223 7.904933 6.702740 27 C 8.679044 9.581332 9.337892 8.132103 7.056912 28 C 10.062242 10.964636 10.698416 9.472483 8.421703 29 C 10.818415 11.820497 11.681149 10.510680 9.378401 30 C 10.293842 11.396466 11.419707 10.343340 9.121439 31 C 8.937345 10.064402 10.147820 9.122084 7.867780 32 H 7.957048 8.390666 8.114900 7.366028 6.877750 33 H 9.046874 10.005224 10.067567 9.182820 8.135376 34 H 5.091807 5.978458 5.818414 4.709331 3.526943 35 H 6.793382 8.061473 8.385729 7.534697 6.162448 36 H 2.942634 4.261981 5.272403 5.281504 4.281306 37 H 1.084398 2.133402 3.385691 3.873399 3.401977 38 H 2.146851 1.083862 2.157578 3.408482 3.872996 39 H 3.873211 3.408591 2.157019 1.083981 2.147638 40 H 3.395686 3.872711 3.390751 2.142443 1.083569 41 H 8.239228 9.026588 8.651211 7.392679 6.419326 42 H 11.896418 12.887355 12.720002 11.529889 10.419536 43 H 11.021431 12.176226 12.282823 11.252795 9.998155 44 H 6.996851 8.149197 8.469553 7.717634 6.493468 45 H 5.341681 6.429142 6.724701 6.024325 4.851567 46 H 6.461663 7.448820 7.319208 6.159545 4.928059 47 H 6.817035 7.974616 8.117516 7.145039 5.828668 48 H 7.844148 8.946296 8.938147 7.824760 6.542673 26 27 28 29 30 26 C 0.000000 27 C 1.393749 0.000000 28 C 2.405792 1.385308 0.000000 29 C 2.825208 2.428901 1.384949 0.000000 30 C 2.443017 2.785968 2.380735 1.390395 0.000000 31 C 1.394882 2.378963 2.720502 2.394065 1.384310 32 H 5.559929 5.492957 6.270490 7.037919 7.091344 33 H 3.049748 3.543388 3.918187 3.899767 3.446011 34 H 3.196775 3.609144 4.993486 5.876984 5.634940 35 H 2.758445 4.040149 4.998684 5.055734 4.099501 36 H 7.296781 8.316133 9.604961 10.031201 9.209421 37 H 8.304614 9.118416 10.487234 11.129029 10.480128 38 H 10.013863 10.597469 11.981652 12.807382 12.337632 39 H 8.132003 8.174738 9.462069 10.593069 10.567351 40 H 5.898320 6.137699 7.480758 8.486355 8.320411 41 H 2.146035 1.081634 2.145995 3.402900 3.867496 42 H 3.908187 3.404874 2.147691 1.083161 2.162226 43 H 3.410123 3.868862 3.377271 2.162207 1.083386 44 H 2.752627 3.992854 4.928403 4.987658 4.058988 45 H 3.461355 4.469144 5.690063 6.121636 5.430966 46 H 3.332394 3.678428 4.770667 5.476111 5.248275 47 H 4.010180 4.743011 5.666737 5.989938 5.425496 48 H 2.668756 3.205895 3.956678 4.270914 3.875580 31 32 33 34 35 31 C 0.000000 32 H 6.400038 0.000000 33 H 2.983929 4.162711 0.000000 34 H 4.434780 5.025109 4.939659 0.000000 35 H 2.823858 7.125636 4.718043 3.490946 0.000000 36 H 7.845944 8.835300 8.537910 5.235582 5.212375 37 H 9.101469 8.414811 9.218529 5.622285 6.806274 38 H 10.990930 9.137140 10.836962 6.999179 8.928244 39 H 9.422564 7.413904 9.462993 4.995956 8.072193 40 H 7.124764 6.524809 7.563161 2.752398 5.623860 41 H 3.367020 5.154837 4.126329 3.169553 4.522640 42 H 3.386795 7.796374 4.661767 6.930398 6.063020 43 H 2.135602 7.883910 3.961903 6.556511 4.572200 44 H 2.821630 5.160998 2.696270 3.633671 2.562681 45 H 4.113835 4.605324 3.796737 2.539842 3.070283 46 H 4.258932 7.389771 6.180095 2.647918 3.061402 47 H 4.432665 8.586440 6.758228 3.889099 2.512493 48 H 3.076736 7.833388 5.640756 3.742929 2.474023 36 37 38 39 40 36 H 0.000000 37 H 2.336602 0.000000 38 H 4.726905 2.457386 0.000000 39 H 6.291866 4.957339 4.303469 0.000000 40 H 4.747488 4.298099 4.956555 2.472112 0.000000 41 H 8.219285 8.790107 10.065036 7.332825 5.455410 42 H 11.095127 12.212099 13.878747 11.571511 9.507787 43 H 9.719433 11.124019 13.085625 11.529201 9.238648 44 H 5.985804 7.000222 8.945392 8.242331 6.075922 45 H 4.836344 5.447355 7.241151 6.598886 4.561270 46 H 5.816694 6.899146 8.475760 6.380801 4.040717 47 H 5.393031 7.007442 8.908437 7.556056 5.157861 48 H 6.714301 8.125851 9.936796 8.085800 5.700250 41 42 43 44 45 41 H 0.000000 42 H 4.287891 0.000000 43 H 4.950474 2.518493 0.000000 44 H 4.475665 5.984607 4.538786 0.000000 45 H 4.538507 7.176802 6.087518 1.771955 0.000000 46 H 3.518050 6.435985 6.082702 4.762083 4.411308 47 H 4.911893 6.909389 6.005916 4.906909 4.853002 48 H 3.563915 5.172147 4.573765 4.424128 4.756246 46 47 48 46 H 0.000000 47 H 1.775962 0.000000 48 H 1.774635 1.771162 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2319118 0.0729734 0.0655470 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.4776290455 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4351728202 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-13308.chk" B after Tr= -0.000001 0.000000 0.000001 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 9.10D-15 for 3647. Iteration 1 A*A^-1 deviation from orthogonality is 2.62D-15 for 3662 3512. Iteration 1 A^-1*A deviation from unit magnitude is 8.66D-15 for 3647. Iteration 1 A^-1*A deviation from orthogonality is 2.76D-15 for 1282 226. Error on total polarization charges = 0.01037 SCF Done: E(RwB97XD) = -1794.99735037 A.U. after 2 cycles NFock= 2 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 0.000000069 0.000001868 0.000001099 2 9 0.000000182 0.000001899 0.000001222 3 9 -0.000001666 -0.000000490 -0.000000680 4 8 -0.000000360 0.000000046 -0.000000951 5 7 0.000001557 -0.000000383 0.000000012 6 7 0.000002225 -0.000001271 0.000000009 7 7 0.000001322 -0.000001618 -0.000000347 8 7 -0.000000485 0.000000243 0.000000581 9 7 -0.000000375 -0.000003106 -0.000002239 10 6 0.000002120 -0.000001995 -0.000000618 11 6 0.000002019 -0.000000039 -0.000000370 12 6 0.000000902 0.000000147 0.000000325 13 6 0.000000318 0.000000347 0.000000507 14 6 -0.000000642 0.000001321 0.000001027 15 6 -0.000001865 0.000001425 0.000000306 16 6 -0.000000320 0.000001109 0.000000935 17 6 0.000000177 0.000001215 0.000000938 18 6 0.000000078 0.000000518 -0.000000055 19 6 -0.000000072 -0.000002456 -0.000001416 20 6 -0.000000039 -0.000000356 -0.000000349 21 6 0.000000413 -0.000000250 0.000000081 22 6 0.000000592 -0.000001296 -0.000000618 23 6 0.000000127 -0.000001666 -0.000001038 24 6 -0.000000731 -0.000001447 -0.000001175 25 6 -0.000000438 -0.000001286 -0.000000997 26 6 -0.000000048 0.000000456 0.000000193 27 6 -0.000000965 0.000000007 -0.000000048 28 6 -0.000001073 0.000000101 -0.000000401 29 6 -0.000000756 0.000000802 0.000000244 30 6 -0.000000311 0.000001304 0.000000835 31 6 0.000000081 0.000001279 0.000000440 32 1 0.000002325 -0.000002421 -0.000000989 33 1 0.000001806 -0.000000052 0.000000464 34 1 -0.000000685 -0.000000385 -0.000000113 35 1 -0.000000165 0.000001720 0.000001031 36 1 0.000000448 0.000001371 0.000001182 37 1 0.000000809 0.000000185 0.000000318 38 1 0.000000824 -0.000001083 -0.000000471 39 1 -0.000000960 -0.000002271 -0.000001695 40 1 -0.000001023 -0.000000941 -0.000000810 41 1 -0.000001127 -0.000000584 -0.000000564 42 1 -0.000000991 0.000000715 0.000000353 43 1 -0.000000152 0.000001913 0.000001184 44 1 0.000001414 0.000000761 0.000000941 45 1 0.000001185 0.000000404 0.000000423 46 1 -0.000001914 0.000000812 0.000000074 47 1 -0.000001948 0.000001963 0.000000719 48 1 -0.000001882 0.000001468 0.000000506 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003106 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 0.000000803 RMS 0.000000156 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= -5.55D-11 DEPred=-5.23D-12 R= 1.06D+01 Trust test= 1.06D+01 RLast= 2.17D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 ITU= 0 -1 -1 0 0 0 -1 0 0 0 -1 0 0 -1 0 0 -1 0 -1 0 ITU= -1 -1 0 -1 0 -1 0 0 0 0 -1 -1 0 -1 0 -1 0 0 -1 0 ITU= -1 0 -1 -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 ITU= -1 -1 0 -1 0 -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 Eigenvalues --- 0.00000 0.00271 0.00454 0.00549 0.00721 Eigenvalues --- 0.00961 0.01073 0.01122 0.01303 0.01398 Eigenvalues --- 0.01503 0.01613 0.01688 0.01776 0.01926 Eigenvalues --- 0.01971 0.02027 0.02062 0.02099 0.02171 Eigenvalues --- 0.02201 0.02217 0.02266 0.02301 0.02323 Eigenvalues --- 0.02529 0.02577 0.02658 0.02823 0.03051 Eigenvalues --- 0.03127 0.03672 0.04022 0.04162 0.04600 Eigenvalues --- 0.04740 0.05057 0.05155 0.05330 0.05455 Eigenvalues --- 0.05772 0.06317 0.06728 0.06977 0.07292 Eigenvalues --- 0.08032 0.08213 0.08608 0.09775 0.10330 Eigenvalues --- 0.11370 0.12124 0.12686 0.13314 0.13859 Eigenvalues --- 0.14017 0.14445 0.14759 0.15076 0.15331 Eigenvalues --- 0.15459 0.15647 0.15831 0.16032 0.16394 Eigenvalues --- 0.16983 0.17275 0.17581 0.19193 0.19647 Eigenvalues --- 0.20147 0.21248 0.21410 0.21568 0.22205 Eigenvalues --- 0.22315 0.23221 0.23256 0.23788 0.24093 Eigenvalues --- 0.24445 0.24653 0.25412 0.25996 0.26298 Eigenvalues --- 0.27606 0.28573 0.29576 0.30124 0.31667 Eigenvalues --- 0.31917 0.32290 0.32624 0.33356 0.33790 Eigenvalues --- 0.34052 0.34370 0.34622 0.34652 0.35072 Eigenvalues --- 0.35180 0.35372 0.35382 0.35542 0.35661 Eigenvalues --- 0.35672 0.35948 0.36156 0.36618 0.37093 Eigenvalues --- 0.37177 0.37924 0.38247 0.38588 0.40146 Eigenvalues --- 0.41193 0.42168 0.42981 0.43570 0.44119 Eigenvalues --- 0.44742 0.45054 0.46250 0.46696 0.47434 Eigenvalues --- 0.48122 0.48870 0.49623 0.50093 0.51302 Eigenvalues --- 0.52043 0.52759 0.53334 0.54697 0.57771 Eigenvalues --- 0.59679 0.64351 1.25879 Eigenvalue 1 is 1.91D-07 Eigenvector: D71 D62 D4 D60 D59 1 -0.27962 -0.22907 0.21919 -0.21873 -0.20774 D73 D57 D61 D56 D54 1 0.19838 -0.19740 -0.18833 -0.18661 -0.17627 En-DIIS/RFO-DIIS IScMMF= 0 using points: 191 190 189 188 187 RFO step: Lambda=-1.03312845D-11. DidBck=T Rises=F RFO-DIIS coefs: 0.12395 0.32840 0.16751 0.15194 0.22821 Iteration 1 RMS(Cart)= 0.00000473 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27539 0.00000 0.00000 0.00000 0.00000 3.27539 R2 3.24657 0.00000 0.00000 0.00000 0.00000 3.24657 R3 2.55986 0.00000 0.00000 0.00000 0.00000 2.55986 R4 2.54146 0.00000 0.00000 0.00000 0.00000 2.54146 R5 2.65407 0.00000 0.00000 0.00000 0.00000 2.65406 R6 1.84110 0.00000 0.00000 0.00000 0.00000 1.84110 R7 2.55558 0.00000 0.00000 0.00000 0.00000 2.55558 R8 2.54013 0.00000 0.00000 0.00000 0.00000 2.54013 R9 2.73568 0.00000 0.00000 0.00000 0.00000 2.73568 R10 2.49454 0.00000 0.00000 0.00000 0.00000 2.49454 R11 2.56897 0.00000 0.00000 0.00000 0.00000 2.56897 R12 2.49730 0.00000 0.00000 0.00000 0.00000 2.49730 R13 2.46222 0.00000 0.00000 0.00000 0.00000 2.46222 R14 2.60716 0.00000 0.00000 0.00000 0.00000 2.60716 R15 2.19182 0.00000 0.00000 0.00000 0.00000 2.19181 R16 2.04249 0.00000 0.00000 0.00000 0.00000 2.04249 R17 2.04181 0.00000 0.00000 0.00000 0.00000 2.04181 R18 2.93579 0.00000 0.00000 0.00000 0.00000 2.93579 R19 2.06050 0.00000 0.00000 0.00000 0.00000 2.06050 R20 2.06040 0.00000 0.00000 0.00000 0.00000 2.06040 R21 2.95522 0.00000 0.00000 0.00000 0.00000 2.95522 R22 2.88413 0.00000 0.00000 0.00000 0.00000 2.88413 R23 2.90171 0.00000 0.00000 0.00000 0.00000 2.90171 R24 2.84683 0.00000 0.00000 0.00000 0.00000 2.84683 R25 2.06379 0.00000 0.00000 0.00000 0.00000 2.06379 R26 2.06364 0.00000 0.00000 0.00000 0.00000 2.06364 R27 2.06424 0.00000 0.00000 0.00000 0.00000 2.06424 R28 2.06410 0.00000 0.00000 0.00000 0.00000 2.06410 R29 2.58135 0.00000 0.00000 0.00000 0.00000 2.58135 R30 2.04049 0.00000 0.00000 0.00000 0.00000 2.04049 R31 2.78674 0.00000 0.00000 0.00000 0.00000 2.78674 R32 2.71259 0.00000 0.00000 0.00000 0.00000 2.71258 R33 2.64609 0.00000 0.00000 0.00000 0.00000 2.64609 R34 2.64535 0.00000 0.00000 0.00000 0.00000 2.64535 R35 2.61841 0.00000 0.00000 0.00000 0.00000 2.61841 R36 2.04921 0.00000 0.00000 0.00000 0.00000 2.04922 R37 2.64503 0.00000 0.00000 0.00000 0.00000 2.64503 R38 2.04820 0.00000 0.00000 0.00000 0.00000 2.04820 R39 2.64400 0.00000 0.00000 0.00000 0.00000 2.64400 R40 2.61939 0.00000 0.00000 0.00000 0.00000 2.61939 R41 2.04843 0.00000 0.00000 0.00000 0.00000 2.04843 R42 2.04765 0.00000 0.00000 0.00000 0.00000 2.04765 R43 2.63380 0.00000 0.00000 0.00000 0.00000 2.63380 R44 2.63594 0.00000 0.00000 0.00000 0.00000 2.63594 R45 2.61785 0.00000 0.00000 0.00000 0.00000 2.61785 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61717 0.00000 0.00000 0.00000 0.00000 2.61717 R48 2.62746 0.00000 0.00000 0.00000 0.00000 2.62746 R49 2.04688 0.00000 0.00000 0.00000 0.00000 2.04688 R50 2.61597 0.00000 0.00000 0.00000 0.00000 2.61597 R51 2.04730 0.00000 0.00000 0.00000 0.00000 2.04730 A1 1.56332 0.00000 0.00000 0.00000 0.00000 1.56332 A2 1.86064 0.00000 0.00000 0.00000 0.00000 1.86063 A3 1.91279 0.00000 0.00000 0.00000 0.00000 1.91280 A4 2.11298 0.00000 0.00000 0.00000 0.00000 2.11298 A5 2.25554 0.00000 0.00000 0.00000 0.00000 2.25553 A6 1.78838 0.00000 0.00000 0.00000 0.00000 1.78838 A7 1.78572 0.00000 0.00000 0.00000 0.00000 1.78572 A8 1.95767 0.00000 0.00000 0.00000 0.00000 1.95767 A9 2.00894 0.00000 0.00000 0.00000 0.00000 2.00894 A10 2.12277 0.00000 0.00000 0.00000 0.00000 2.12277 A11 2.15146 0.00000 0.00000 0.00000 0.00000 2.15146 A12 1.92894 0.00000 0.00000 0.00000 0.00000 1.92894 A13 2.14437 0.00000 0.00000 0.00000 0.00000 2.14437 A14 2.20985 0.00000 0.00000 0.00000 0.00000 2.20985 A15 1.95449 0.00000 0.00000 0.00000 0.00000 1.95449 A16 1.90065 0.00000 0.00000 0.00000 0.00000 1.90065 A17 1.86028 0.00000 0.00000 0.00000 0.00000 1.86028 A18 1.93134 0.00000 0.00000 0.00000 0.00000 1.93134 A19 1.91787 0.00000 0.00000 0.00000 0.00000 1.91787 A20 1.89709 0.00000 0.00000 0.00000 0.00000 1.89709 A21 1.91354 0.00000 0.00000 0.00000 0.00000 1.91354 A22 1.92945 0.00000 0.00000 0.00000 0.00000 1.92945 A23 1.86964 0.00000 0.00000 0.00000 0.00000 1.86964 A24 1.91501 0.00000 0.00000 0.00000 0.00000 1.91501 A25 1.90809 0.00000 0.00000 0.00000 0.00000 1.90809 A26 1.92754 0.00000 0.00000 0.00000 0.00000 1.92754 A27 1.94412 0.00000 0.00000 0.00000 0.00000 1.94412 A28 1.92663 0.00000 0.00000 0.00000 0.00000 1.92663 A29 1.88490 0.00000 0.00000 0.00000 0.00000 1.88490 A30 1.91484 0.00000 0.00000 0.00000 0.00000 1.91484 A31 1.90223 0.00000 0.00000 0.00000 0.00000 1.90222 A32 1.88994 0.00000 0.00000 0.00000 0.00000 1.88995 A33 1.92285 0.00000 0.00000 0.00000 0.00000 1.92285 A34 1.92531 0.00000 0.00000 0.00000 0.00000 1.92531 A35 1.92877 0.00000 0.00000 0.00000 0.00000 1.92877 A36 1.89867 0.00000 0.00000 0.00000 0.00000 1.89867 A37 1.89667 0.00000 0.00000 0.00000 0.00000 1.89667 A38 1.89083 0.00000 0.00000 0.00000 0.00000 1.89083 A39 1.98477 0.00000 0.00000 0.00000 0.00000 1.98477 A40 2.14639 0.00000 0.00000 0.00000 0.00000 2.14639 A41 2.15193 0.00000 0.00000 0.00000 0.00000 2.15193 A42 1.92595 0.00000 0.00000 0.00000 0.00000 1.92595 A43 2.10973 0.00000 0.00000 0.00000 0.00000 2.10973 A44 2.24729 0.00000 0.00000 0.00000 0.00000 2.24729 A45 1.99295 0.00000 0.00000 0.00000 0.00000 1.99295 A46 2.08175 0.00000 0.00000 0.00000 0.00000 2.08175 A47 2.20844 0.00000 0.00000 0.00000 0.00000 2.20844 A48 2.11336 0.00000 0.00000 0.00000 0.00000 2.11336 A49 2.09043 0.00000 0.00000 0.00000 0.00000 2.09043 A50 2.07939 0.00000 0.00000 0.00000 0.00000 2.07939 A51 2.10631 0.00000 0.00000 0.00000 0.00000 2.10631 A52 2.10029 0.00000 0.00000 0.00000 0.00000 2.10029 A53 2.07645 0.00000 0.00000 0.00000 0.00000 2.07645 A54 2.08794 0.00000 0.00000 0.00000 0.00000 2.08794 A55 2.09922 0.00000 0.00000 0.00000 0.00000 2.09921 A56 2.09599 0.00000 0.00000 0.00000 0.00000 2.09599 A57 2.09185 0.00000 0.00000 0.00000 0.00000 2.09185 A58 2.09286 0.00000 0.00000 0.00000 0.00000 2.09286 A59 2.09847 0.00000 0.00000 0.00000 0.00000 2.09847 A60 2.08788 0.00000 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-3.13280 D108 -0.00193 0.00000 0.00000 0.00000 0.00000 -0.00193 D109 3.13917 0.00000 0.00000 0.00000 0.00000 3.13917 D110 -0.00043 0.00000 0.00000 0.00000 0.00000 -0.00043 D111 0.00235 0.00000 0.00000 0.00000 0.00000 0.00235 D112 -3.13725 0.00000 0.00000 0.00000 0.00000 -3.13725 D113 -3.14042 0.00000 0.00000 0.00000 0.00000 -3.14042 D114 0.00062 0.00000 0.00000 0.00000 0.00000 0.00062 D115 -0.00083 0.00000 0.00000 0.00000 0.00000 -0.00083 D116 3.14022 0.00000 0.00000 0.00000 0.00000 3.14022 D117 0.00069 0.00000 0.00000 0.00000 0.00000 0.00069 D118 3.14116 0.00000 0.00000 0.00000 0.00000 3.14116 D119 -3.14035 0.00000 0.00000 0.00000 0.00000 -3.14035 D120 0.00012 0.00000 0.00000 0.00000 0.00000 0.00012 D121 3.13176 0.00000 0.00000 0.00000 0.00000 3.13176 D122 0.00071 0.00000 0.00000 0.00000 0.00000 0.00071 D123 -0.00873 0.00000 0.00000 0.00000 0.00000 -0.00873 D124 -3.13978 0.00000 0.00000 0.00000 0.00000 -3.13978 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000024 0.000006 NO RMS Displacement 0.000005 0.000004 NO Predicted change in Energy=-1.179752D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992907 7.927685 6.677245 2 9 0 -2.007027 10.812337 2.835650 3 9 0 2.412033 9.469451 -0.000108 4 8 0 1.072979 8.393434 4.471211 5 7 0 1.117254 11.169694 5.084438 6 7 0 2.151760 10.906545 5.914752 7 7 0 2.699672 12.550831 4.462370 8 7 0 -0.511389 7.358186 6.486226 9 7 0 3.789813 4.281906 11.978586 10 6 0 3.071516 11.759309 5.503188 11 6 0 1.464085 12.145299 4.227282 12 6 0 -0.104889 10.396145 5.145310 13 6 0 -0.064489 9.169025 4.193431 14 6 0 -1.365205 8.319450 4.372162 15 6 0 -1.373774 7.104248 3.433533 16 6 0 -1.499390 7.859310 5.800359 17 6 0 -2.209267 7.235653 8.040536 18 6 0 -0.890950 7.007099 7.765327 19 6 0 2.997866 4.744256 11.268428 20 6 0 0.109685 6.428974 8.681392 21 6 0 -0.108393 6.398449 10.064218 22 6 0 0.832831 5.843609 10.916356 23 6 0 2.017522 5.316179 10.389616 24 6 0 2.251290 5.348933 9.010530 25 6 0 1.300603 5.902600 8.167334 26 6 0 0.062452 9.652386 2.751353 27 6 0 1.187978 9.325462 1.997134 28 6 0 1.313255 9.799685 0.701566 29 6 0 0.352936 10.600270 0.105803 30 6 0 -0.775605 10.932579 0.846858 31 6 0 -0.899272 10.457746 2.141290 32 1 0 4.042590 11.816633 5.974290 33 1 0 0.794624 12.524696 3.468789 34 1 0 0.904673 7.946529 5.320415 35 1 0 -2.219804 8.957044 4.135849 36 1 0 -2.757783 7.022032 8.945753 37 1 0 -1.011570 6.825566 10.485834 38 1 0 0.658246 5.825450 11.985911 39 1 0 3.170009 4.940444 8.605429 40 1 0 1.475422 5.924273 7.098181 41 1 0 1.961290 8.705443 2.430144 42 1 0 0.485440 10.953805 -0.909428 43 1 0 -1.558933 11.555851 0.432545 44 1 0 -0.946213 11.045176 4.900698 45 1 0 -0.210293 10.061445 6.177614 46 1 0 -0.494597 6.482333 3.614653 47 1 0 -2.270379 6.502890 3.599943 48 1 0 -1.365057 7.426661 2.389961 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.904184 0.000000 3 F 8.727971 5.419683 0.000000 4 O 4.649187 4.244124 4.789946 0.000000 5 N 5.471844 3.865991 5.515423 2.843523 0.000000 6 N 5.993546 5.175447 6.092499 3.092459 1.352357 7 N 7.660588 5.274618 5.430594 4.464320 2.190560 8 N 2.553184 5.243547 7.421345 2.764461 4.375508 9 N 9.348862 12.642909 13.126234 8.980341 10.105120 10 C 7.268905 5.814130 5.997053 4.048239 2.083779 11 C 6.607221 3.970144 5.092111 3.780074 1.344178 12 C 4.096433 3.020906 5.802499 2.419222 1.447659 13 C 4.035578 2.884007 4.879466 1.404470 2.488591 14 C 2.848912 2.997881 5.891246 2.441316 3.846275 15 C 3.717702 3.808989 5.631733 2.953874 5.045647 16 C 1.733262 4.215159 7.178942 2.944317 4.279954 17 C 1.718012 6.318576 9.539300 4.985346 5.939775 18 C 2.539612 6.326704 8.790612 4.078007 5.342962 19 C 8.191614 11.531795 12.233176 7.951343 9.113982 20 C 3.986078 7.607039 9.482287 4.744751 6.035536 21 C 4.704314 8.679828 10.820086 6.054530 7.004655 22 C 6.078627 9.902064 11.610763 6.935357 7.903122 23 C 6.760626 10.171880 11.196057 6.737149 7.951039 24 C 6.292518 9.279611 9.909395 5.591316 7.112066 25 C 4.975497 7.966981 8.981360 4.462891 6.105746 26 C 5.265210 2.373886 3.622781 2.358821 2.976259 27 C 6.429387 3.622425 2.346917 2.646310 3.596893 28 C 7.599747 4.074808 1.344884 4.030571 4.596185 29 C 7.843547 3.614757 2.351563 4.944226 5.069047 30 C 6.923816 2.342254 3.608204 4.795879 4.647174 31 C 5.599947 1.354619 4.065349 3.685063 3.638045 32 H 8.069465 6.888943 6.622795 4.774529 3.125372 33 H 6.765508 3.343993 4.897324 4.260241 2.133177 34 H 4.127042 4.781727 5.735800 0.974268 3.238775 35 H 2.848853 2.275501 6.230780 3.357461 4.114802 36 H 2.453899 7.229343 10.618159 6.047893 6.865039 37 H 4.432349 8.683927 11.343112 6.555856 7.251097 38 H 6.777333 10.756393 12.649868 7.952186 8.740821 39 H 7.114987 9.724771 9.754061 5.780349 7.444107 40 H 4.914958 7.361371 7.989446 3.627628 5.630087 41 H 6.571670 4.511206 2.587084 2.247755 3.718898 42 H 8.877720 4.500890 2.596523 5.987652 6.030939 43 H 7.363161 2.555096 4.506531 5.765298 5.380632 44 H 4.130838 2.333229 6.146432 3.360555 2.075371 45 H 3.541963 3.867921 6.737307 2.709401 2.045881 46 H 4.208333 4.652228 5.517053 2.615970 5.170076 47 H 3.467258 4.384613 6.609526 3.938440 5.954733 48 H 4.613212 3.474704 4.914452 3.348175 5.237592 6 7 8 9 10 6 N 0.000000 7 N 2.261260 0.000000 8 N 4.473231 6.431987 0.000000 9 N 9.129027 11.227512 7.624294 0.000000 10 C 1.320054 1.359439 5.759640 9.917575 0.000000 11 C 2.203399 1.321514 5.649936 11.283824 2.088243 12 C 2.438240 3.602033 3.345518 9.962243 3.475031 13 C 3.300558 4.376017 2.955633 9.967358 4.273121 14 C 4.630517 5.868215 2.474327 10.036616 5.726809 15 C 5.748329 6.878716 3.182314 10.375267 6.761188 16 C 4.757060 6.436824 1.302951 8.885042 6.015936 17 C 6.083828 8.071683 2.305143 7.760271 7.401909 18 C 5.280946 7.384785 1.379648 6.862053 6.588013 19 C 8.206799 10.361175 6.482050 1.159859 9.080440 20 C 5.645619 7.873075 2.463316 5.387461 6.876474 21 C 6.530642 8.781670 3.726329 4.831208 7.723577 22 C 7.238020 9.493464 4.871030 3.508702 8.325239 23 C 7.162026 9.377514 5.079532 2.595296 8.154876 24 C 6.362452 8.529603 4.247541 3.509268 7.353036 25 C 5.553202 7.738419 2.868480 4.832024 6.673443 26 C 3.993145 4.275920 4.420624 11.308276 4.589791 27 C 4.333178 4.331930 5.187482 11.482003 4.665163 28 C 5.394955 4.861544 6.538542 12.796500 5.476056 29 C 6.088798 5.318979 7.208880 13.881528 6.153521 30 C 5.852665 5.269556 6.681958 13.747358 6.096329 31 C 4.873319 4.766636 5.351279 12.526010 5.363169 32 H 2.099296 2.151366 6.393633 9.637820 1.080837 33 H 3.231558 2.148742 6.124003 12.220122 3.147829 34 H 3.266520 5.015761 1.926264 8.129252 4.389295 35 H 5.106429 6.101079 3.316519 10.930733 6.141691 36 H 6.955575 8.969513 3.347919 7.718639 8.262795 37 H 6.896074 9.101324 4.065801 5.634873 8.114196 38 H 8.056493 10.295719 5.827852 3.491317 9.113740 39 H 6.623513 8.677796 4.887657 3.492280 7.492031 40 H 5.165363 7.235852 2.525473 5.645541 6.256130 41 H 4.125968 4.411594 4.937716 10.681007 4.472393 42 H 7.024833 6.025739 8.283588 14.884019 6.961197 43 H 6.651724 5.946864 7.440751 14.657094 6.869779 44 H 3.262662 3.968830 4.036938 10.875122 4.124940 45 H 2.522417 4.196070 2.737427 9.113462 3.756043 46 H 5.645114 6.910040 3.002221 9.651602 6.643057 47 H 6.656262 7.875454 3.486575 10.576406 7.732278 48 H 6.074681 6.861051 4.184832 11.331544 6.938819 11 12 13 14 15 11 C 0.000000 12 C 2.522696 0.000000 13 C 3.346026 1.553554 0.000000 14 C 4.760567 2.549278 1.563837 0.000000 15 C 5.839150 3.921330 2.560268 1.535517 0.000000 16 C 5.443020 2.968039 2.521213 1.506480 2.487521 17 C 7.220737 4.774877 4.810221 3.917145 4.683993 18 C 6.668213 4.355229 4.256220 3.668890 4.359701 19 C 10.329844 8.891767 8.888880 8.909371 9.277197 20 C 7.372237 5.318681 5.261180 4.931396 5.495149 21 C 8.340791 6.338552 6.491854 6.137534 6.787144 22 C 9.211596 7.410120 7.553894 7.334005 7.902592 23 C 9.215071 7.603514 7.587615 7.528096 7.942617 24 C 8.348039 6.779812 6.569656 6.589192 6.879324 25 C 7.383904 5.594639 5.322116 5.229821 5.568224 26 C 3.218316 2.512411 1.526217 2.538099 3.003518 27 C 3.605729 3.567755 2.533153 3.629265 3.682337 28 C 4.237373 4.702527 3.806446 4.778967 4.684992 29 C 4.539643 5.064376 4.351023 5.133806 5.126157 30 C 4.232513 4.383413 3.849072 4.427623 4.658842 31 C 3.575564 3.107889 2.562996 3.125091 3.625050 32 H 3.131892 4.461679 5.200902 6.636365 7.615708 33 H 1.080477 2.854922 3.538885 4.813008 5.838189 34 H 4.374649 2.655277 1.924543 2.488091 3.075887 35 H 4.872820 2.750070 2.166479 1.092112 2.154499 36 H 8.144692 5.732875 5.869241 4.953817 5.683908 37 H 8.578922 6.487858 6.781085 6.303470 7.067093 38 H 10.039233 8.262412 8.510264 8.263386 8.882994 39 H 8.601645 7.243069 6.914377 7.064446 7.216406 40 H 6.851523 5.129204 4.619233 4.608385 4.789561 41 H 3.912739 3.807846 2.725411 3.871174 3.833179 42 H 5.363133 6.108954 5.433878 6.185459 6.094020 43 H 4.887342 5.066489 4.698357 5.102196 5.371869 44 H 2.733733 1.090368 2.190344 2.807933 4.226854 45 H 3.309046 1.090315 2.180517 2.761888 4.198651 46 H 6.023367 4.220511 2.781779 2.169511 1.092032 47 H 6.795333 4.715394 3.510905 2.171532 1.092348 48 H 5.800460 4.242382 2.824856 2.173981 1.092277 16 17 18 19 20 16 C 0.000000 17 C 2.431310 0.000000 18 C 2.226558 1.365993 0.000000 19 C 7.734898 6.613666 5.702198 0.000000 20 C 3.596572 2.537511 1.474677 4.227602 0.000000 21 C 4.716935 3.034776 2.503547 3.719586 1.400249 22 C 5.972916 4.411631 3.775462 2.453550 2.420879 23 C 6.316443 5.202720 4.266768 1.435438 2.792164 24 C 5.538482 4.939348 3.764799 2.453797 2.421010 25 C 4.155869 3.756633 2.486852 3.720114 1.399861 26 C 3.866641 6.243137 5.748605 10.258994 6.749665 27 C 4.882220 7.240945 6.555059 10.498573 7.364215 28 C 6.137892 8.534806 7.909095 11.834435 8.745736 29 C 6.585738 8.991414 8.551400 12.879936 9.539372 30 C 5.874183 8.214113 7.955370 12.694233 9.079985 31 C 4.527781 6.848290 6.598245 11.451476 7.747383 32 H 6.812062 8.021250 7.118936 8.895946 7.198820 33 H 5.697767 7.609088 7.193419 11.234941 8.049733 34 H 2.453053 4.195358 3.175592 7.072119 3.772419 35 H 2.120050 4.267304 4.329117 9.790064 5.699089 36 H 3.489712 1.079779 2.208777 6.611398 2.940064 37 H 4.822890 2.753567 2.729224 4.584744 2.161136 38 H 6.859521 5.077133 4.648615 2.675366 3.403675 39 H 6.179925 5.875687 4.633381 2.675760 3.403980 40 H 3.778652 4.023019 2.686505 4.593609 2.150935 41 H 4.904141 7.143551 6.283615 9.740675 6.905712 42 H 7.650928 10.059223 9.629243 13.898596 10.611273 43 H 6.517775 8.773173 8.654885 13.585971 9.854574 44 H 3.356358 5.095719 4.951285 9.788021 6.059529 45 H 2.579436 3.930836 3.509011 8.030017 4.423362 46 H 2.771820 4.805833 4.202448 8.590605 5.102926 47 H 2.697431 4.501061 4.416727 9.468520 5.611711 48 H 3.440356 5.716483 5.412520 10.249760 6.538528 21 22 23 24 25 21 C 0.000000 22 C 1.385601 0.000000 23 C 2.407635 1.399689 0.000000 24 C 2.789237 2.426706 1.399143 0.000000 25 C 2.414395 2.789160 2.407571 1.386120 0.000000 26 C 8.005953 9.042541 8.998225 7.904936 6.702743 27 C 8.679045 9.581334 9.337893 8.132105 7.056914 28 C 10.062243 10.964638 10.698417 9.472485 8.421706 29 C 10.818417 11.820499 11.681150 10.510682 9.378404 30 C 10.293844 11.396468 11.419708 10.343342 9.121442 31 C 8.937347 10.064404 10.147822 9.122087 7.867784 32 H 7.957065 8.390684 8.114919 7.366047 6.877770 33 H 9.046880 10.005231 10.067574 9.182829 8.135386 34 H 5.091809 5.978461 5.818417 4.709334 3.526947 35 H 6.793381 8.061472 8.385728 7.534696 6.162448 36 H 2.942633 4.261979 5.272401 5.281502 4.281304 37 H 1.084398 2.133402 3.385691 3.873399 3.401978 38 H 2.146850 1.083862 2.157578 3.408482 3.872996 39 H 3.873211 3.408591 2.157019 1.083981 2.147638 40 H 3.395687 3.872711 3.390752 2.142444 1.083569 41 H 8.239229 9.026589 8.651212 7.392681 6.419329 42 H 11.896420 12.887357 12.720004 11.529890 10.419538 43 H 11.021433 12.176228 12.282825 11.252797 9.998157 44 H 6.996854 8.149199 8.469555 7.717638 6.493473 45 H 5.341686 6.429147 6.724706 6.024331 4.851575 46 H 6.461662 7.448819 7.319206 6.159543 4.928057 47 H 6.817033 7.974614 8.117515 7.145037 5.828665 48 H 7.844147 8.946295 8.938146 7.824759 6.542672 26 27 28 29 30 26 C 0.000000 27 C 1.393748 0.000000 28 C 2.405792 1.385308 0.000000 29 C 2.825208 2.428901 1.384949 0.000000 30 C 2.443018 2.785968 2.380735 1.390395 0.000000 31 C 1.394882 2.378962 2.720502 2.394065 1.384310 32 H 5.559926 5.492951 6.270484 7.037913 7.091341 33 H 3.049747 3.543388 3.918187 3.899767 3.446010 34 H 3.196774 3.609143 4.993485 5.876983 5.634940 35 H 2.758445 4.040150 4.998685 5.055735 4.099501 36 H 7.296786 8.316137 9.604964 10.031206 9.209425 37 H 8.304615 9.118417 10.487235 11.129030 10.480129 38 H 10.013864 10.597470 11.981654 12.807384 12.337633 39 H 8.132005 8.174741 9.462072 10.593071 10.567354 40 H 5.898324 6.137702 7.480762 8.486358 8.320414 41 H 2.146034 1.081634 2.145996 3.402901 3.867496 42 H 3.908187 3.404873 2.147690 1.083161 2.162227 43 H 3.410123 3.868862 3.377271 2.162207 1.083386 44 H 2.752626 3.992853 4.928403 4.987660 4.058990 45 H 3.461355 4.469143 5.690063 6.121638 5.430968 46 H 3.332391 3.678425 4.770664 5.476107 5.248271 47 H 4.010178 4.743010 5.666734 5.989934 5.425492 48 H 2.668753 3.205893 3.956675 4.270910 3.875575 31 32 33 34 35 31 C 0.000000 32 H 6.400036 0.000000 33 H 2.983928 4.162712 0.000000 34 H 4.434779 5.025115 4.939661 0.000000 35 H 2.823858 7.125636 4.718039 3.490944 0.000000 36 H 7.845949 8.835319 8.537918 5.235586 5.212377 37 H 9.101470 8.414827 9.218533 5.622286 6.806272 38 H 10.990932 9.137157 10.836968 6.999181 8.928243 39 H 9.422567 7.413924 9.463002 4.995959 8.072193 40 H 7.124768 6.524829 7.563171 2.752403 5.623860 41 H 3.367019 5.154831 4.126328 3.169551 4.522640 42 H 3.386795 7.796368 4.661768 6.930398 6.063020 43 H 2.135602 7.883907 3.961902 6.556510 4.572199 44 H 2.821632 5.160998 2.696267 3.633670 2.562679 45 H 4.113837 4.605327 3.796735 2.539844 3.070283 46 H 4.258929 7.389771 6.180091 2.647915 3.061401 47 H 4.432661 8.586441 6.758224 3.889097 2.512493 48 H 3.076730 7.833385 5.640750 3.742927 2.474022 36 37 38 39 40 36 H 0.000000 37 H 2.336602 0.000000 38 H 4.726904 2.457386 0.000000 39 H 6.291864 4.957340 4.303470 0.000000 40 H 4.747486 4.298099 4.956556 2.472113 0.000000 41 H 8.219288 8.790107 10.065037 7.332827 5.455414 42 H 11.095131 12.212100 13.878748 11.571513 9.507789 43 H 9.719438 11.124020 13.085627 11.529203 9.238651 44 H 5.985812 7.000224 8.945394 8.242334 6.075928 45 H 4.836355 5.447359 7.241155 6.598892 4.561279 46 H 5.816693 6.899145 8.475759 6.380800 4.040714 47 H 5.393029 7.007441 8.908436 7.556054 5.157857 48 H 6.714300 8.125850 9.936794 8.085799 5.700248 41 42 43 44 45 41 H 0.000000 42 H 4.287891 0.000000 43 H 4.950474 2.518494 0.000000 44 H 4.475663 5.984608 4.538788 0.000000 45 H 4.538506 7.176804 6.087519 1.771954 0.000000 46 H 3.518048 6.435981 6.082697 4.762081 4.411308 47 H 4.911893 6.909385 6.005911 4.906907 4.853004 48 H 3.563914 5.172142 4.573759 4.424125 4.756246 46 47 48 46 H 0.000000 47 H 1.775962 0.000000 48 H 1.774635 1.771162 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2319118 0.0729733 0.0655470 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.4771247300 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4346685082 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-13308.chk" B after Tr= 0.000000 0.000000 -0.000001 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 5.44D-15 for 901. Iteration 1 A*A^-1 deviation from orthogonality is 2.42D-15 for 1282 226. Iteration 1 A^-1*A deviation from unit magnitude is 5.22D-15 for 901. Iteration 1 A^-1*A deviation from orthogonality is 1.92D-15 for 3648 3542. Error on total polarization charges = 0.01037 SCF Done: E(RwB97XD) = -1794.99735037 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 0.000000110 0.000001914 0.000001220 2 9 0.000000408 0.000001858 0.000001241 3 9 -0.000001570 -0.000000544 -0.000000701 4 8 -0.000000452 -0.000000316 -0.000000320 5 7 0.000001516 -0.000000391 0.000000002 6 7 0.000001616 -0.000001208 -0.000000446 7 7 0.000002119 -0.000001328 -0.000000383 8 7 -0.000000329 0.000000341 0.000000217 9 7 -0.000000097 -0.000003059 -0.000001977 10 6 0.000002069 -0.000001753 -0.000000590 11 6 0.000001774 -0.000000661 0.000000139 12 6 0.000001127 0.000000325 0.000000437 13 6 -0.000000108 0.000000519 0.000000163 14 6 -0.000000559 0.000001201 0.000000661 15 6 -0.000001711 0.000001386 0.000000477 16 6 -0.000000328 0.000001089 0.000000602 17 6 0.000000279 0.000001268 0.000000831 18 6 -0.000000051 0.000000434 0.000000305 19 6 -0.000000069 -0.000002574 -0.000001589 20 6 -0.000000065 -0.000000267 -0.000000233 21 6 0.000000488 -0.000000366 -0.000000121 22 6 0.000000447 -0.000001054 -0.000000600 23 6 -0.000000054 -0.000001772 -0.000001059 24 6 -0.000000611 -0.000001713 -0.000001237 25 6 -0.000000587 -0.000000981 -0.000000782 26 6 -0.000000311 0.000000536 0.000000255 27 6 -0.000000858 -0.000000061 -0.000000250 28 6 -0.000001131 0.000000045 -0.000000176 29 6 -0.000000792 0.000000760 0.000000275 30 6 -0.000000293 0.000001353 0.000000767 31 6 -0.000000149 0.000001288 0.000000780 32 1 0.000002309 -0.000002394 -0.000000988 33 1 0.000001751 -0.000000005 0.000000396 34 1 -0.000000413 -0.000000371 -0.000000265 35 1 -0.000000262 0.000001800 0.000001094 36 1 0.000000436 0.000001482 0.000001036 37 1 0.000000916 0.000000124 0.000000292 38 1 0.000000880 -0.000001136 -0.000000507 39 1 -0.000001010 -0.000002235 -0.000001640 40 1 -0.000000989 -0.000000946 -0.000000813 41 1 -0.000001084 -0.000000613 -0.000000617 42 1 -0.000000993 0.000000813 0.000000300 43 1 -0.000000073 0.000001915 0.000001181 44 1 0.000001388 0.000000864 0.000000860 45 1 0.000001257 0.000000244 0.000000450 46 1 -0.000002011 0.000000780 0.000000054 47 1 -0.000002017 0.000001904 0.000000747 48 1 -0.000001914 0.000001505 0.000000510 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003059 RMS 0.000001079 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000000141 RMS 0.000000028 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 DE= 2.00D-11 DEPred=-1.18D-11 R=-1.70D+00 Trust test=-1.70D+00 RLast= 1.83D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 0 -1 ITU= 0 0 -1 -1 0 0 0 -1 0 0 0 -1 0 0 -1 0 0 -1 0 -1 ITU= 0 -1 -1 0 -1 0 -1 0 0 0 0 -1 -1 0 -1 0 -1 0 0 -1 ITU= 0 -1 0 -1 -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 ITU= 0 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 Eigenvalues --- 0.00000 0.00007 0.00100 0.00219 0.00447 Eigenvalues --- 0.00611 0.00675 0.00789 0.00931 0.01099 Eigenvalues --- 0.01407 0.01586 0.01622 0.01732 0.01792 Eigenvalues --- 0.01872 0.01925 0.02035 0.02058 0.02101 Eigenvalues --- 0.02152 0.02195 0.02214 0.02263 0.02304 Eigenvalues --- 0.02348 0.02459 0.02566 0.02846 0.02993 Eigenvalues --- 0.03174 0.03354 0.03539 0.04165 0.04360 Eigenvalues --- 0.04608 0.04700 0.04893 0.05338 0.05385 Eigenvalues --- 0.05581 0.05654 0.06116 0.06489 0.07480 Eigenvalues --- 0.07904 0.08518 0.09067 0.09408 0.10312 Eigenvalues --- 0.11236 0.11658 0.12303 0.12856 0.13377 Eigenvalues --- 0.14075 0.14545 0.14621 0.14762 0.15007 Eigenvalues --- 0.15402 0.15551 0.15748 0.15943 0.16018 Eigenvalues --- 0.16498 0.17222 0.18022 0.18189 0.19299 Eigenvalues --- 0.19653 0.20670 0.20936 0.21012 0.21621 Eigenvalues --- 0.22016 0.22272 0.22889 0.23411 0.23770 Eigenvalues --- 0.23978 0.24903 0.25101 0.25991 0.26323 Eigenvalues --- 0.26959 0.27455 0.28285 0.29292 0.29904 Eigenvalues --- 0.31308 0.31897 0.32713 0.33135 0.33255 Eigenvalues --- 0.33956 0.34075 0.34339 0.34712 0.34945 Eigenvalues --- 0.35044 0.35235 0.35350 0.35398 0.35551 Eigenvalues --- 0.35652 0.35699 0.35890 0.36484 0.36635 Eigenvalues --- 0.36996 0.37379 0.38670 0.39109 0.39523 Eigenvalues --- 0.41006 0.41497 0.42679 0.42978 0.43259 Eigenvalues --- 0.44309 0.44492 0.45389 0.45975 0.47363 Eigenvalues --- 0.47504 0.48376 0.48757 0.50134 0.50217 Eigenvalues --- 0.51572 0.52641 0.53165 0.55719 0.56934 Eigenvalues --- 0.59560 0.65313 1.24453 Eigenvalue 1 is 2.34D-07 Eigenvector: D60 D62 D61 D57 D54 1 -0.25584 -0.24206 -0.23150 -0.21031 -0.19875 D59 D58 D56 D55 D71 1 -0.19654 -0.18598 -0.18498 -0.17442 -0.17301 Eigenvalue 2 is 6.64D-05 Eigenvector: D68 D73 D66 D74 D64 1 0.24776 -0.23240 0.23064 -0.22008 0.21844 D67 D65 D63 D4 D102 1 0.21668 0.19956 0.18736 -0.18016 -0.17218 En-DIIS/RFO-DIIS IScMMF= 0 using points: 192 191 190 189 188 RFO step: Lambda=-3.80473940D-13. DidBck=F Rises=F RFO-DIIS coefs: 0.64640 0.09592 0.09573 0.02124 0.14071 Iteration 1 RMS(Cart)= 0.00001149 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27539 0.00000 0.00000 0.00000 0.00000 3.27539 R2 3.24657 0.00000 0.00000 0.00000 0.00000 3.24657 R3 2.55986 0.00000 0.00000 0.00000 0.00000 2.55986 R4 2.54146 0.00000 0.00000 0.00000 0.00000 2.54146 R5 2.65406 0.00000 0.00000 0.00000 0.00000 2.65406 R6 1.84110 0.00000 0.00000 0.00000 0.00000 1.84110 R7 2.55558 0.00000 0.00000 0.00000 0.00000 2.55558 R8 2.54013 0.00000 0.00000 0.00000 0.00000 2.54013 R9 2.73568 0.00000 0.00000 0.00000 0.00000 2.73568 R10 2.49454 0.00000 0.00000 0.00000 0.00000 2.49454 R11 2.56897 0.00000 0.00000 0.00000 0.00000 2.56897 R12 2.49730 0.00000 0.00000 0.00000 0.00000 2.49730 R13 2.46222 0.00000 0.00000 0.00000 0.00000 2.46222 R14 2.60716 0.00000 0.00000 0.00000 0.00000 2.60716 R15 2.19181 0.00000 0.00000 0.00000 0.00000 2.19182 R16 2.04249 0.00000 0.00000 0.00000 0.00000 2.04249 R17 2.04181 0.00000 0.00000 0.00000 0.00000 2.04181 R18 2.93579 0.00000 0.00000 0.00000 0.00000 2.93579 R19 2.06050 0.00000 0.00000 0.00000 0.00000 2.06050 R20 2.06040 0.00000 0.00000 0.00000 0.00000 2.06040 R21 2.95522 0.00000 0.00000 0.00000 0.00000 2.95522 R22 2.88413 0.00000 0.00000 0.00000 0.00000 2.88413 R23 2.90171 0.00000 0.00000 0.00000 0.00000 2.90170 R24 2.84683 0.00000 0.00000 0.00000 0.00000 2.84684 R25 2.06379 0.00000 0.00000 0.00000 0.00000 2.06380 R26 2.06364 0.00000 0.00000 0.00000 0.00000 2.06364 R27 2.06424 0.00000 0.00000 0.00000 0.00000 2.06424 R28 2.06410 0.00000 0.00000 0.00000 0.00000 2.06410 R29 2.58135 0.00000 0.00000 0.00000 0.00000 2.58135 R30 2.04049 0.00000 0.00000 0.00000 0.00000 2.04049 R31 2.78674 0.00000 0.00000 0.00000 0.00000 2.78674 R32 2.71258 0.00000 0.00000 0.00000 0.00000 2.71259 R33 2.64609 0.00000 0.00000 0.00000 0.00000 2.64609 R34 2.64535 0.00000 0.00000 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Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000052 0.000006 NO RMS Displacement 0.000011 0.000004 NO Predicted change in Energy=-1.209666D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992901 7.927686 6.677244 2 9 0 -2.007020 10.812345 2.835665 3 9 0 2.412027 9.469455 -0.000114 4 8 0 1.072987 8.393428 4.471211 5 7 0 1.117256 11.169696 5.084433 6 7 0 2.151769 10.906553 5.914739 7 7 0 2.699659 12.550839 4.462349 8 7 0 -0.511385 7.358178 6.486225 9 7 0 3.789789 4.281897 11.978612 10 6 0 3.071516 11.759321 5.503165 11 6 0 1.464071 12.145302 4.227270 12 6 0 -0.104883 10.396140 5.145313 13 6 0 -0.064481 9.169020 4.193433 14 6 0 -1.365197 8.319446 4.372161 15 6 0 -1.373769 7.104248 3.433529 16 6 0 -1.499385 7.859304 5.800357 17 6 0 -2.209262 7.235661 8.040538 18 6 0 -0.890946 7.007099 7.765329 19 6 0 2.997854 4.744244 11.268438 20 6 0 0.109687 6.428972 8.681396 21 6 0 -0.108395 6.398445 10.064220 22 6 0 0.832825 5.843602 10.916360 23 6 0 2.017516 5.316173 10.389622 24 6 0 2.251289 5.348928 9.010536 25 6 0 1.300606 5.902601 8.167340 26 6 0 0.062457 9.652387 2.751358 27 6 0 1.187977 9.325461 1.997131 28 6 0 1.313251 9.799688 0.701564 29 6 0 0.352933 10.600277 0.105807 30 6 0 -0.775606 10.932586 0.846867 31 6 0 -0.899268 10.457750 2.141300 32 1 0 4.042592 11.816655 5.974263 33 1 0 0.794604 12.524689 3.468777 34 1 0 0.904682 7.946526 5.320416 35 1 0 -2.219793 8.957046 4.135846 36 1 0 -2.757780 7.022040 8.945754 37 1 0 -1.011573 6.825561 10.485837 38 1 0 0.658234 5.825441 11.985914 39 1 0 3.170009 4.940437 8.605437 40 1 0 1.475429 5.924278 7.098187 41 1 0 1.961289 8.705437 2.430134 42 1 0 0.485432 10.953811 -0.909424 43 1 0 -1.558936 11.555860 0.432560 44 1 0 -0.946213 11.045165 4.900702 45 1 0 -0.210284 10.061439 6.177617 46 1 0 -0.494590 6.482335 3.614636 47 1 0 -2.270371 6.502887 3.599945 48 1 0 -1.365063 7.426667 2.389959 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.904176 0.000000 3 F 8.727967 5.419683 0.000000 4 O 4.649188 4.244126 4.789949 0.000000 5 N 5.471843 3.865974 5.515421 2.843530 0.000000 6 N 5.993555 5.175432 6.092492 3.092464 1.352357 7 N 7.660584 5.274589 5.430583 4.464326 2.190558 8 N 2.553184 5.243546 7.421349 2.764464 4.375518 9 N 9.348859 12.642911 13.126266 8.980354 10.105142 10 C 7.268909 5.814107 5.997040 4.048244 2.083777 11 C 6.607213 3.970115 5.092107 3.780081 1.344179 12 C 4.096429 3.020897 5.802499 2.419224 1.447660 13 C 4.035576 2.884009 4.879466 1.404470 2.488591 14 C 2.848913 2.997882 5.891241 2.441317 3.846274 15 C 3.717705 3.808993 5.631727 2.953876 5.045647 16 C 1.733262 4.215156 7.178941 2.944319 4.279959 17 C 1.718010 6.318565 9.539299 4.985347 5.939773 18 C 2.539612 6.326697 8.790616 4.078008 5.342966 19 C 8.191613 11.531794 12.233196 7.951349 9.114000 20 C 3.986078 7.607034 9.482295 4.744754 6.035544 21 C 4.704313 8.679821 10.820095 6.054533 7.004665 22 C 6.078625 9.902057 11.610774 6.935361 7.903135 23 C 6.760624 10.171876 11.196070 6.737152 7.951052 24 C 6.292517 9.279608 9.909409 5.591318 7.112077 25 C 4.975496 7.966978 8.981370 4.462892 6.105753 26 C 5.265206 2.373888 3.622780 2.358822 2.976251 27 C 6.429384 3.622426 2.346917 2.646314 3.596893 28 C 7.599743 4.074808 1.344884 4.030575 4.596180 29 C 7.843541 3.614758 2.351562 4.944230 5.069038 30 C 6.923808 2.342255 3.608203 4.795882 4.647162 31 C 5.599939 1.354619 4.065348 3.685065 3.638031 32 H 8.069475 6.888921 6.622784 4.774536 3.125371 33 H 6.765493 3.343957 4.897317 4.260245 2.133180 34 H 4.127045 4.781727 5.735803 0.974267 3.238781 35 H 2.848857 2.275494 6.230769 3.357460 4.114794 36 H 2.453897 7.229331 10.618159 6.047894 6.865038 37 H 4.432350 8.683921 11.343120 6.555862 7.251109 38 H 6.777329 10.756385 12.649881 7.952190 8.740834 39 H 7.114987 9.724772 9.754078 5.780352 7.444121 40 H 4.914958 7.361368 7.989454 3.627625 5.630089 41 H 6.571669 4.511207 2.587082 2.247760 3.718907 42 H 8.877712 4.500891 2.596521 5.987655 6.030931 43 H 7.363150 2.555095 4.506532 5.765301 5.380618 44 H 4.130825 2.333215 6.146432 3.360556 2.075372 45 H 3.541961 3.867914 6.737308 2.709403 2.045885 46 H 4.208345 4.652228 5.517039 2.615969 5.170077 47 H 3.467257 4.384621 6.609524 3.938439 5.954731 48 H 4.613209 3.474705 4.914452 3.348183 5.237592 6 7 8 9 10 6 N 0.000000 7 N 2.261260 0.000000 8 N 4.473249 6.431999 0.000000 9 N 9.129060 11.227555 7.624298 0.000000 10 C 1.320053 1.359440 5.759657 9.917620 0.000000 11 C 2.203401 1.321514 5.649943 11.283856 2.088245 12 C 2.438241 3.602031 3.345520 9.962249 3.475030 13 C 3.300557 4.376012 2.955633 9.967366 4.273117 14 C 4.630520 5.868209 2.474328 10.036622 5.726808 15 C 5.748334 6.878709 3.182317 10.375280 6.761187 16 C 4.757072 6.436827 1.302952 8.885045 6.015945 17 C 6.083837 8.071683 2.305144 7.760268 7.401917 18 C 5.280960 7.384793 1.379648 6.862052 6.588027 19 C 8.206827 10.361212 6.482050 1.159859 9.080480 20 C 5.645637 7.873091 2.463316 5.387459 6.876496 21 C 6.530665 8.781691 3.726330 4.831202 7.723604 22 C 7.238045 9.493490 4.871030 3.508695 8.325271 23 C 7.162050 9.377541 5.079531 2.595297 8.154908 24 C 6.362473 8.529628 4.247540 3.509276 7.353064 25 C 5.553218 7.738436 2.868478 4.832029 6.673464 26 C 3.993136 4.275904 4.420625 11.308288 4.589777 27 C 4.333174 4.331921 5.187485 11.482026 4.665154 28 C 5.394946 4.861528 6.538545 12.796525 5.476041 29 C 6.088785 5.318954 7.208882 13.881549 6.153499 30 C 5.852651 5.269527 6.681958 13.747372 6.096306 31 C 4.873304 4.766610 5.351278 12.526018 5.363148 32 H 2.099295 2.151367 6.393655 9.637878 1.080837 33 H 3.231562 2.148745 6.124005 12.220149 3.147833 34 H 3.266528 5.015767 1.926269 8.129263 4.389302 35 H 5.106427 6.101062 3.316522 10.930740 6.141682 36 H 6.955586 8.969514 3.347919 7.718632 8.262805 37 H 6.896098 9.101344 4.065804 5.634863 8.114223 38 H 8.056520 10.295748 5.827852 3.491306 9.113774 39 H 6.623535 8.677824 4.887657 3.492293 7.492061 40 H 5.165371 7.235862 2.525470 5.645549 6.256142 41 H 4.125974 4.411599 4.937722 10.681036 4.472396 42 H 7.024821 6.025715 8.283589 14.884041 6.961176 43 H 6.651707 5.946832 7.440750 14.657104 6.869754 44 H 3.262664 3.968827 4.036934 10.875124 4.124939 45 H 2.522423 4.196073 2.737430 9.113464 3.756048 46 H 5.645121 6.910035 3.002234 9.651628 6.643059 47 H 6.656266 7.875447 3.486570 10.576408 7.732277 48 H 6.074685 6.861043 4.184837 11.331564 6.938817 11 12 13 14 15 11 C 0.000000 12 C 2.522695 0.000000 13 C 3.346023 1.553554 0.000000 14 C 4.760559 2.549277 1.563836 0.000000 15 C 5.839143 3.921330 2.560268 1.535516 0.000000 16 C 5.443019 2.968039 2.521212 1.506480 2.487522 17 C 7.220732 4.774868 4.810217 3.917146 4.684000 18 C 6.668215 4.355224 4.256218 3.668891 4.359707 19 C 10.329869 8.891770 8.888883 8.909373 9.277204 20 C 7.372246 5.318679 5.261179 4.931398 5.495157 21 C 8.340804 6.338551 6.491853 6.137535 6.787149 22 C 9.211613 7.410120 7.553894 7.334006 7.902597 23 C 9.215090 7.603514 7.587615 7.528097 7.942623 24 C 8.348056 6.779811 6.569655 6.589193 6.879331 25 C 7.383914 5.594636 5.322114 5.229822 5.568232 26 C 3.218302 2.512408 1.526217 2.538095 3.003516 27 C 3.605725 3.567757 2.533153 3.629260 3.682332 28 C 4.237364 4.702527 3.806446 4.778962 4.684987 29 C 4.539624 5.064374 4.351024 5.133803 5.126153 30 C 4.232488 4.383410 3.849074 4.427619 4.658840 31 C 3.575539 3.107883 2.562995 3.125087 3.625049 32 H 3.131894 4.461678 5.200901 6.636368 7.615712 33 H 1.080479 2.854921 3.538880 4.812994 5.838173 34 H 4.374655 2.655277 1.924542 2.488094 3.075893 35 H 4.872801 2.750065 2.166476 1.092114 2.154499 36 H 8.144687 5.732867 5.869237 4.953817 5.683913 37 H 8.578935 6.487859 6.781087 6.303474 7.067100 38 H 10.039251 8.262412 8.510264 8.263387 8.882999 39 H 8.601666 7.243071 6.914378 7.064448 7.216414 40 H 6.851528 5.129197 4.619229 4.608385 4.789570 41 H 3.912748 3.807852 2.725413 3.871171 3.833173 42 H 5.363116 6.108953 5.433878 6.185454 6.094014 43 H 4.887314 5.066484 4.698358 5.102192 5.371866 44 H 2.733730 1.090369 2.190343 2.807926 4.226846 45 H 3.309049 1.090315 2.180518 2.761890 4.198654 46 H 6.023360 4.220511 2.781776 2.169511 1.092031 47 H 6.795325 4.715392 3.510904 2.171531 1.092349 48 H 5.800451 4.242382 2.824859 2.173978 1.092277 16 17 18 19 20 16 C 0.000000 17 C 2.431310 0.000000 18 C 2.226559 1.365994 0.000000 19 C 7.734899 6.613665 5.702197 0.000000 20 C 3.596574 2.537513 1.474678 4.227601 0.000000 21 C 4.716936 3.034775 2.503546 3.719585 1.400248 22 C 5.972917 4.411629 3.775461 2.453549 2.420878 23 C 6.316443 5.202719 4.266766 1.435439 2.792163 24 C 5.538482 4.939349 3.764798 2.453799 2.421009 25 C 4.155869 3.756635 2.486851 3.720114 1.399861 26 C 3.866639 6.243132 5.748602 10.259000 6.749665 27 C 4.882219 7.240944 6.555061 10.498587 7.364221 28 C 6.137891 8.534804 7.909097 11.834451 8.745742 29 C 6.585736 8.991409 8.551400 12.879948 9.539375 30 C 5.874180 8.214106 7.955367 12.694240 9.079985 31 C 4.527777 6.848281 6.598239 11.451479 7.747380 32 H 6.812076 8.021264 7.118956 8.895998 7.198850 33 H 5.697761 7.609076 7.193416 11.234962 8.049737 34 H 2.453057 4.195360 3.175595 7.072125 3.772422 35 H 2.120053 4.267306 4.329120 9.790067 5.699093 36 H 3.489712 1.079778 2.208778 6.611395 2.940065 37 H 4.822894 2.753567 2.729226 4.584741 2.161138 38 H 6.859521 5.077129 4.648613 2.675366 3.403673 39 H 6.179926 5.875689 4.633381 2.675762 3.403980 40 H 3.778651 4.023022 2.686505 4.593610 2.150934 41 H 4.904142 7.143554 6.283621 9.740695 6.905722 42 H 7.650924 10.059217 9.629242 13.898609 10.611276 43 H 6.517770 8.773162 8.654879 13.585975 9.854571 44 H 3.356351 5.095703 4.951275 9.788020 6.059522 45 H 2.579439 3.930828 3.509006 8.030017 4.423359 46 H 2.771828 4.805852 4.202467 8.590623 5.102945 47 H 2.697425 4.501062 4.416726 9.468517 5.611709 48 H 3.440354 5.716486 5.412526 10.249773 6.538537 21 22 23 24 25 21 C 0.000000 22 C 1.385600 0.000000 23 C 2.407634 1.399689 0.000000 24 C 2.789237 2.426707 1.399143 0.000000 25 C 2.414395 2.789159 2.407570 1.386120 0.000000 26 C 8.005953 9.042542 8.998227 7.904938 6.702744 27 C 8.679051 9.581342 9.337902 8.132114 7.056921 28 C 10.062249 10.964646 10.698428 9.472496 8.421713 29 C 10.818420 11.820503 11.681157 10.510690 9.378409 30 C 10.293843 11.396468 11.419711 10.343346 9.121444 31 C 8.937343 10.064402 10.147820 9.122087 7.867782 32 H 7.957101 8.390727 8.114961 7.366085 6.877799 33 H 9.046886 10.005243 10.067588 9.182841 8.135392 34 H 5.091813 5.978465 5.818419 4.709336 3.526948 35 H 6.793384 8.061475 8.385730 7.534699 6.162450 36 H 2.942631 4.261977 5.272400 5.281503 4.281305 37 H 1.084398 2.133400 3.385690 3.873400 3.401979 38 H 2.146849 1.083862 2.157580 3.408484 3.872996 39 H 3.873212 3.408592 2.157019 1.083982 2.147639 40 H 3.395687 3.872711 3.390751 2.142443 1.083569 41 H 8.239240 9.026603 8.651226 7.392695 6.419340 42 H 11.896422 12.887361 12.720011 11.529899 10.419543 43 H 11.021428 12.176225 12.282825 11.252798 9.998157 44 H 6.996847 8.149194 8.469550 7.717633 6.493465 45 H 5.341684 6.429145 6.724703 6.024328 4.851569 46 H 6.461681 7.448837 7.319224 6.159561 4.928076 47 H 6.817030 7.974610 8.117511 7.145035 5.828664 48 H 7.844153 8.946302 8.938156 7.824771 6.542684 26 27 28 29 30 26 C 0.000000 27 C 1.393748 0.000000 28 C 2.405793 1.385308 0.000000 29 C 2.825210 2.428901 1.384948 0.000000 30 C 2.443019 2.785968 2.380734 1.390394 0.000000 31 C 1.394882 2.378961 2.720501 2.394066 1.384312 32 H 5.559914 5.492945 6.270470 7.037892 7.091318 33 H 3.049730 3.543381 3.918174 3.899743 3.445978 34 H 3.196774 3.609147 4.993489 5.876986 5.634941 35 H 2.758436 4.040140 4.998674 5.055723 4.099490 36 H 7.296780 8.316135 9.604962 10.031200 9.209417 37 H 8.304616 9.118424 10.487242 11.129033 10.480128 38 H 10.013865 10.597478 11.981662 12.807388 12.337633 39 H 8.132010 8.174753 9.462086 10.593083 10.567362 40 H 5.898323 6.137707 7.480768 8.486362 8.320415 41 H 2.146034 1.081634 2.145994 3.402899 3.867495 42 H 3.908189 3.404873 2.147689 1.083161 2.162227 43 H 3.410124 3.868862 3.377271 2.162209 1.083387 44 H 2.752622 3.992853 4.928402 4.987657 4.058985 45 H 3.461353 4.469145 5.690064 6.121637 5.430965 46 H 3.332383 3.678412 4.770651 5.476095 5.248261 47 H 4.010179 4.743007 5.666733 5.989936 5.425495 48 H 2.668755 3.205893 3.956675 4.270909 3.875572 31 32 33 34 35 31 C 0.000000 32 H 6.400016 0.000000 33 H 2.983896 4.162715 0.000000 34 H 4.434779 5.025126 4.939663 0.000000 35 H 2.823847 7.125630 4.718013 3.490946 0.000000 36 H 7.845939 8.835336 8.537907 5.235588 5.212379 37 H 9.101467 8.414862 9.218540 5.622292 6.806278 38 H 10.990929 9.137202 10.836980 6.999185 8.928245 39 H 9.422570 7.413964 9.463018 4.995962 8.072197 40 H 7.124766 6.524848 7.563172 2.752401 5.623861 41 H 3.367018 5.154837 4.126333 3.169557 4.522632 42 H 3.386796 7.796347 4.661747 6.930400 6.063008 43 H 2.135603 7.883882 3.961867 6.556511 4.572187 44 H 2.821624 5.160998 2.696265 3.633668 2.562665 45 H 4.113833 4.605333 3.796738 2.539843 3.070284 46 H 4.258921 7.389778 6.180076 2.647924 3.061402 47 H 4.432664 8.586444 6.758209 3.889098 2.512498 48 H 3.076729 7.833388 5.640731 3.742937 2.474014 36 37 38 39 40 36 H 0.000000 37 H 2.336600 0.000000 38 H 4.726899 2.457382 0.000000 39 H 6.291866 4.957341 4.303472 0.000000 40 H 4.747489 4.298100 4.956556 2.472114 0.000000 41 H 8.219291 8.790119 10.065051 7.332843 5.455421 42 H 11.095124 12.212103 13.878753 11.571525 9.507793 43 H 9.719425 11.124015 13.085623 11.529209 9.238651 44 H 5.985796 7.000219 8.945389 8.242333 6.075918 45 H 4.836348 5.447360 7.241154 6.598890 4.561270 46 H 5.816711 6.899165 8.475777 6.380817 4.040734 47 H 5.393029 7.007439 8.908431 7.556053 5.157859 48 H 6.714301 8.125856 9.936801 8.085814 5.700262 41 42 43 44 45 41 H 0.000000 42 H 4.287889 0.000000 43 H 4.950474 2.518496 0.000000 44 H 4.475667 5.984607 4.538781 0.000000 45 H 4.538513 7.176803 6.087515 1.771954 0.000000 46 H 3.518034 6.435966 6.082688 4.762074 4.411313 47 H 4.911887 6.909384 6.005914 4.906899 4.853004 48 H 3.563914 5.172138 4.573754 4.424116 4.756248 46 47 48 46 H 0.000000 47 H 1.775961 0.000000 48 H 1.774633 1.771163 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2319126 0.0729732 0.0655469 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.4773550848 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4348988141 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-13308.chk" B after Tr= -0.000005 0.000000 0.000002 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 9.10D-15 for 3661. Iteration 1 A*A^-1 deviation from orthogonality is 3.88D-15 for 3661 3554. Iteration 1 A^-1*A deviation from unit magnitude is 8.99D-15 for 3661. Iteration 1 A^-1*A deviation from orthogonality is 3.05D-15 for 3673 3474. Error on total polarization charges = 0.01037 SCF Done: E(RwB97XD) = -1794.99735037 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 0.000000035 0.000002438 0.000000701 2 9 0.000000716 0.000001600 0.000000955 3 9 -0.000001545 -0.000000633 -0.000000818 4 8 -0.000000442 0.000000355 -0.000000871 5 7 -0.000000075 -0.000000691 -0.000000502 6 7 0.000000586 -0.000001392 -0.000000744 7 7 0.000002277 -0.000001163 -0.000000592 8 7 -0.000001122 0.000001403 -0.000000283 9 7 0.000000063 -0.000003407 -0.000002686 10 6 0.000002822 -0.000000211 -0.000000820 11 6 0.000002735 -0.000001458 0.000000899 12 6 0.000001050 -0.000000093 0.000000580 13 6 -0.000000293 0.000001016 0.000000151 14 6 -0.000001279 0.000001407 0.000001111 15 6 -0.000002376 0.000001729 0.000000261 16 6 0.000000513 0.000000933 0.000001146 17 6 0.000001411 0.000000223 0.000000776 18 6 -0.000000853 0.000000403 0.000000192 19 6 -0.000000585 -0.000001671 -0.000000900 20 6 -0.000000905 0.000000421 -0.000000664 21 6 0.000000137 -0.000000309 0.000000186 22 6 0.000000967 -0.000001148 -0.000000350 23 6 0.000000270 -0.000002631 -0.000000727 24 6 -0.000000152 -0.000001826 -0.000000744 25 6 -0.000000348 -0.000001228 -0.000001454 26 6 -0.000000415 0.000000215 -0.000000454 27 6 -0.000000914 0.000000172 -0.000000350 28 6 -0.000000653 -0.000000249 0.000000248 29 6 -0.000001388 0.000000608 0.000000186 30 6 -0.000000777 0.000001162 0.000002038 31 6 -0.000000354 0.000002074 -0.000000319 32 1 0.000002298 -0.000002557 -0.000001317 33 1 0.000002356 -0.000000193 0.000001426 34 1 -0.000000527 -0.000000812 0.000000202 35 1 0.000000121 0.000000936 0.000001652 36 1 0.000000369 0.000001621 0.000001355 37 1 0.000000893 0.000000176 -0.000000070 38 1 0.000001155 -0.000001243 -0.000000675 39 1 -0.000001276 -0.000001986 -0.000001556 40 1 -0.000001137 -0.000001065 -0.000000651 41 1 -0.000000735 -0.000000759 -0.000000315 42 1 -0.000000958 0.000001128 0.000000097 43 1 0.000000365 0.000001657 0.000001276 44 1 0.000001667 0.000000906 0.000000991 45 1 0.000001641 0.000000445 0.000000304 46 1 -0.000001456 0.000000414 0.000000430 47 1 -0.000001869 0.000001941 0.000000506 48 1 -0.000002014 0.000001343 0.000000195 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003407 RMS 0.000001189 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000001566 RMS 0.000000349 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= -1.05D-10 DEPred=-1.21D-12 R= 8.68D+01 Trust test= 8.68D+01 RLast= 6.62D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 0 ITU= -1 0 0 -1 -1 0 0 0 -1 0 0 0 -1 0 0 -1 0 0 -1 0 ITU= -1 0 -1 -1 0 -1 0 -1 0 0 0 0 -1 -1 0 -1 0 -1 0 0 ITU= -1 0 -1 0 -1 -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 ITU= -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 Eigenvalues --- 0.00001 0.00027 0.00177 0.00379 0.00449 Eigenvalues --- 0.00613 0.00803 0.00971 0.01073 0.01211 Eigenvalues --- 0.01496 0.01533 0.01569 0.01622 0.01893 Eigenvalues --- 0.01907 0.01998 0.02089 0.02099 0.02110 Eigenvalues --- 0.02165 0.02193 0.02238 0.02248 0.02319 Eigenvalues --- 0.02383 0.02461 0.02638 0.02767 0.02843 Eigenvalues --- 0.03105 0.03201 0.03679 0.04018 0.04358 Eigenvalues --- 0.04453 0.04646 0.04764 0.05034 0.05393 Eigenvalues --- 0.05479 0.05706 0.05764 0.06799 0.07050 Eigenvalues --- 0.07484 0.07996 0.08180 0.08371 0.10072 Eigenvalues --- 0.10286 0.10818 0.12326 0.12520 0.13468 Eigenvalues --- 0.13790 0.14138 0.14298 0.14513 0.14905 Eigenvalues --- 0.15184 0.15353 0.15715 0.15827 0.15955 Eigenvalues --- 0.16124 0.17064 0.17255 0.18729 0.19131 Eigenvalues --- 0.19789 0.20042 0.20554 0.21070 0.21730 Eigenvalues --- 0.22100 0.22196 0.22397 0.22889 0.23428 Eigenvalues --- 0.23567 0.24231 0.24980 0.25286 0.25558 Eigenvalues --- 0.26958 0.27821 0.28501 0.28716 0.30018 Eigenvalues --- 0.30467 0.31361 0.32804 0.33100 0.33182 Eigenvalues --- 0.33666 0.34325 0.34501 0.34669 0.34708 Eigenvalues --- 0.34905 0.35273 0.35355 0.35413 0.35443 Eigenvalues --- 0.35584 0.35766 0.35982 0.36230 0.36564 Eigenvalues --- 0.36882 0.37157 0.37402 0.38264 0.39586 Eigenvalues --- 0.40395 0.41566 0.41987 0.42706 0.42834 Eigenvalues --- 0.44645 0.45086 0.45571 0.45999 0.46611 Eigenvalues --- 0.47772 0.48794 0.48932 0.49190 0.50425 Eigenvalues --- 0.51248 0.51879 0.52565 0.53610 0.57728 Eigenvalues --- 0.59806 0.64210 1.24904 Eigenvalue 1 is 6.46D-06 Eigenvector: D14 D48 D52 D50 D15 1 -0.23914 -0.22855 -0.22632 -0.21702 -0.20701 D63 D67 D65 D16 D64 1 0.19934 0.19923 0.19363 -0.19203 0.17884 En-DIIS/RFO-DIIS IScMMF= 0 using points: 193 192 191 190 189 RFO step: Lambda=-5.76638066D-11. DidBck=T Rises=F RFO-DIIS coefs: 0.00879 0.45882 0.17262 0.11358 0.24619 Iteration 1 RMS(Cart)= 0.00002800 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27539 0.00000 0.00000 -0.00001 -0.00001 3.27539 R2 3.24657 0.00000 0.00000 0.00001 0.00001 3.24658 R3 2.55986 0.00000 0.00000 0.00000 0.00000 2.55986 R4 2.54146 0.00000 0.00000 0.00000 0.00000 2.54146 R5 2.65406 0.00000 0.00000 0.00000 0.00000 2.65407 R6 1.84110 0.00000 0.00000 0.00000 0.00000 1.84110 R7 2.55558 0.00000 0.00000 0.00000 0.00000 2.55559 R8 2.54013 0.00000 0.00000 0.00000 0.00000 2.54013 R9 2.73568 0.00000 0.00000 0.00000 0.00000 2.73568 R10 2.49454 0.00000 0.00000 0.00000 0.00000 2.49454 R11 2.56897 0.00000 0.00000 0.00000 0.00000 2.56897 R12 2.49730 0.00000 0.00000 0.00000 0.00000 2.49730 R13 2.46222 0.00000 0.00000 0.00000 0.00000 2.46222 R14 2.60716 0.00000 0.00000 0.00000 0.00000 2.60716 R15 2.19182 0.00000 0.00000 0.00000 0.00000 2.19181 R16 2.04249 0.00000 0.00000 0.00000 0.00000 2.04249 R17 2.04181 0.00000 0.00000 0.00000 -0.00001 2.04180 R18 2.93579 0.00000 0.00000 0.00000 0.00000 2.93579 R19 2.06050 0.00000 0.00000 0.00000 0.00000 2.06050 R20 2.06040 0.00000 0.00000 0.00000 0.00000 2.06040 R21 2.95522 0.00000 0.00000 0.00000 0.00000 2.95522 R22 2.88413 0.00000 0.00000 0.00000 0.00000 2.88413 R23 2.90170 0.00000 0.00000 0.00001 0.00001 2.90171 R24 2.84684 0.00000 0.00000 0.00000 0.00000 2.84683 R25 2.06380 0.00000 0.00000 0.00000 0.00000 2.06379 R26 2.06364 0.00000 0.00000 0.00000 0.00000 2.06364 R27 2.06424 0.00000 0.00000 0.00000 0.00000 2.06424 R28 2.06410 0.00000 0.00000 0.00000 0.00000 2.06410 R29 2.58135 0.00000 0.00000 0.00000 0.00000 2.58135 R30 2.04049 0.00000 0.00000 0.00000 0.00000 2.04049 R31 2.78674 0.00000 0.00000 0.00000 0.00000 2.78673 R32 2.71259 0.00000 0.00000 0.00000 -0.00001 2.71258 R33 2.64609 0.00000 0.00000 0.00000 0.00000 2.64609 R34 2.64535 0.00000 0.00000 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0.00000 0.00000 0.00002 0.00002 3.10873 D107 -3.13280 0.00000 0.00000 0.00000 0.00000 -3.13280 D108 -0.00194 0.00000 0.00000 0.00000 0.00000 -0.00193 D109 3.13917 0.00000 0.00000 0.00000 0.00000 3.13917 D110 -0.00043 0.00000 0.00000 0.00000 0.00000 -0.00043 D111 0.00235 0.00000 0.00000 0.00000 0.00000 0.00235 D112 -3.13725 0.00000 0.00000 0.00000 0.00000 -3.13725 D113 -3.14042 0.00000 0.00000 0.00000 0.00000 -3.14042 D114 0.00063 0.00000 -0.00001 0.00000 0.00000 0.00063 D115 -0.00083 0.00000 0.00000 0.00000 0.00000 -0.00083 D116 3.14022 0.00000 -0.00001 0.00000 0.00000 3.14022 D117 0.00069 0.00000 0.00000 0.00000 0.00000 0.00069 D118 3.14116 0.00000 0.00000 0.00000 0.00000 3.14116 D119 -3.14036 0.00000 0.00000 0.00000 0.00000 -3.14035 D120 0.00011 0.00000 0.00000 0.00000 0.00000 0.00011 D121 3.13176 0.00000 0.00000 0.00000 0.00000 3.13176 D122 0.00071 0.00000 0.00000 0.00000 0.00000 0.00071 D123 -0.00874 0.00000 0.00000 0.00000 0.00000 -0.00873 D124 -3.13978 0.00000 0.00000 0.00000 0.00000 -3.13978 Item Value Threshold Converged? Maximum Force 0.000002 0.000002 NO RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000145 0.000006 NO RMS Displacement 0.000028 0.000004 NO Predicted change in Energy=-8.427695D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992896 7.927705 6.677236 2 9 0 -2.007005 10.812366 2.835669 3 9 0 2.412004 9.469408 -0.000138 4 8 0 1.072988 8.393444 4.471210 5 7 0 1.117250 11.169692 5.084467 6 7 0 2.151755 10.906526 5.914778 7 7 0 2.699665 12.550838 4.462426 8 7 0 -0.511391 7.358181 6.486211 9 7 0 3.789806 4.281893 11.978573 10 6 0 3.071508 11.759301 5.503234 11 6 0 1.464078 12.145313 4.227328 12 6 0 -0.104895 10.396139 5.145317 13 6 0 -0.064485 9.169030 4.193426 14 6 0 -1.365198 8.319447 4.372148 15 6 0 -1.373760 7.104239 3.433524 16 6 0 -1.499387 7.859309 5.800344 17 6 0 -2.209258 7.235676 8.040534 18 6 0 -0.890945 7.007105 7.765317 19 6 0 2.997864 4.744261 11.268421 20 6 0 0.109687 6.428981 8.681382 21 6 0 -0.108386 6.398469 10.064208 22 6 0 0.832836 5.843629 10.916348 23 6 0 2.017525 5.316191 10.389610 24 6 0 2.251289 5.348937 9.010523 25 6 0 1.300600 5.902597 8.167326 26 6 0 0.062459 9.652392 2.751350 27 6 0 1.187971 9.325447 1.997121 28 6 0 1.313237 9.799657 0.701546 29 6 0 0.352920 10.600248 0.105789 30 6 0 -0.775610 10.932576 0.846856 31 6 0 -0.899266 10.457758 2.141293 32 1 0 4.042582 11.816621 5.974338 33 1 0 0.794621 12.524727 3.468843 34 1 0 0.904673 7.946537 5.320410 35 1 0 -2.219797 8.957040 4.135832 36 1 0 -2.757776 7.022071 8.945756 37 1 0 -1.011561 6.825590 10.485825 38 1 0 0.658251 5.825473 11.985903 39 1 0 3.170007 4.940445 8.605423 40 1 0 1.475421 5.924262 7.098173 41 1 0 1.961281 8.705425 2.430129 42 1 0 0.485413 10.953773 -0.909447 43 1 0 -1.558934 11.555854 0.432547 44 1 0 -0.946219 11.045172 4.900706 45 1 0 -0.210303 10.061420 6.177614 46 1 0 -0.494574 6.482336 3.614644 47 1 0 -2.270356 6.502869 3.599940 48 1 0 -1.365052 7.426642 2.389949 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.904170 0.000000 3 F 8.727951 5.419684 0.000000 4 O 4.649181 4.244118 4.789950 0.000000 5 N 5.471809 3.865973 5.515484 2.843518 0.000000 6 N 5.993510 5.175429 6.092559 3.092444 1.352358 7 N 7.660548 5.274596 5.430694 4.464311 2.190556 8 N 2.553178 5.243540 7.421337 2.764463 4.375497 9 N 9.348859 12.642894 13.126239 8.980336 10.105098 10 C 7.268866 5.814111 5.997138 4.048228 2.083778 11 C 6.607184 3.970124 5.092200 3.780072 1.344177 12 C 4.096401 3.020884 5.802527 2.419218 1.447662 13 C 4.035566 2.883998 4.879468 1.404472 2.488594 14 C 2.848911 2.997888 5.891227 2.441319 3.846277 15 C 3.717710 3.809020 5.631702 2.953882 5.045657 16 C 1.733259 4.215154 7.178927 2.944319 4.279942 17 C 1.718015 6.318563 9.539289 4.985343 5.939737 18 C 2.539611 6.326692 8.790603 4.078003 5.342933 19 C 8.191611 11.531778 12.233179 7.951337 9.113953 20 C 3.986076 7.607023 9.482281 4.744745 6.035505 21 C 4.704311 8.679805 10.820078 6.054518 7.004610 22 C 6.078624 9.902041 11.610758 6.935346 7.903079 23 C 6.760625 10.171863 11.196057 6.737143 7.951006 24 C 6.292516 9.279598 9.909396 5.591313 7.112042 25 C 4.975494 7.966972 8.981360 4.462891 6.105729 26 C 5.265199 2.373884 3.622780 2.358821 2.976276 27 C 6.429371 3.622425 2.346918 2.646312 3.596936 28 C 7.599728 4.074809 1.344884 4.030574 4.596238 29 C 7.843526 3.614759 2.351563 4.944228 5.069093 30 C 6.923796 2.342256 3.608204 4.795878 4.647203 31 C 5.599932 1.354618 4.065350 3.685063 3.638058 32 H 8.069430 6.888924 6.622881 4.774518 3.125373 33 H 6.765478 3.343980 4.897421 4.260250 2.133179 34 H 4.127031 4.781713 5.735801 0.974267 3.238763 35 H 2.848850 2.275508 6.230758 3.357462 4.114805 36 H 2.453902 7.229326 10.618150 6.047890 6.864994 37 H 4.432346 8.683903 11.343103 6.555845 7.251050 38 H 6.777330 10.756369 12.649865 7.952175 8.740776 39 H 7.114985 9.724760 9.754063 5.780346 7.444089 40 H 4.914960 7.361371 7.989447 3.627636 5.630082 41 H 6.571654 4.511203 2.587087 2.247757 3.718940 42 H 8.877696 4.500893 2.596523 5.987654 6.030990 43 H 7.363142 2.555100 4.506532 5.765297 5.380655 44 H 4.130805 2.333205 6.146460 3.360554 2.075374 45 H 3.541919 3.867900 6.737329 2.709390 2.045882 46 H 4.208346 4.652247 5.517014 2.615969 5.170074 47 H 3.467272 4.384658 6.609494 3.938443 5.954740 48 H 4.613217 3.474751 4.914424 3.348193 5.237622 6 7 8 9 10 6 N 0.000000 7 N 2.261259 0.000000 8 N 4.473213 6.431972 0.000000 9 N 9.128996 11.227480 7.624295 0.000000 10 C 1.320053 1.359441 5.759624 9.917540 0.000000 11 C 2.203402 1.321513 5.649926 11.283801 2.088246 12 C 2.438244 3.602030 3.345508 9.962232 3.475033 13 C 3.300556 4.376015 2.955632 9.967355 4.273120 14 C 4.630513 5.868213 2.474324 10.036612 5.726807 15 C 5.748327 6.878725 3.182305 10.375255 6.761192 16 C 4.757044 6.436809 1.302950 8.885042 6.015921 17 C 6.083783 8.071637 2.305143 7.760267 7.401863 18 C 5.280909 7.384751 1.379648 6.862050 6.587976 19 C 8.206759 10.361136 6.482051 1.159858 9.080396 20 C 5.645578 7.873037 2.463316 5.387460 6.876433 21 C 6.530588 8.781614 3.726328 4.831209 7.723518 22 C 7.237967 9.493409 4.871029 3.508705 8.325181 23 C 7.161982 9.377470 5.079534 2.595294 8.154828 24 C 6.362416 8.529572 4.247542 3.509264 7.353000 25 C 5.553174 7.738396 2.868481 4.832021 6.673417 26 C 3.993155 4.275935 4.420621 11.308271 4.589805 27 C 4.333213 4.331985 5.187475 11.482001 4.665210 28 C 5.395003 4.861624 6.538534 12.796501 5.476123 29 C 6.088840 5.319050 7.208871 13.881527 6.153579 30 C 5.852690 5.269597 6.681949 13.747353 6.096363 31 C 4.873327 4.766649 5.351274 12.526004 5.363181 32 H 2.099297 2.151367 6.393620 9.637783 1.080837 33 H 3.231561 2.148738 6.124000 12.220104 3.147830 34 H 3.266500 5.015747 1.926264 8.129252 4.389279 35 H 5.106429 6.101078 3.316516 10.930732 6.141691 36 H 6.955524 8.969458 3.347921 7.718638 8.262740 37 H 6.896019 9.101264 4.065801 5.634875 8.114135 38 H 8.056439 10.295660 5.827853 3.491322 9.113678 39 H 6.623483 8.677772 4.887658 3.492275 7.492001 40 H 5.165347 7.235844 2.525478 5.645534 6.256118 41 H 4.126004 4.411649 4.937709 10.681007 4.472442 42 H 7.024882 6.025822 8.283577 14.884019 6.961266 43 H 6.651745 5.946897 7.440743 14.657088 6.869808 44 H 3.262669 3.968827 4.036930 10.875112 4.124943 45 H 2.522421 4.196068 2.737406 9.113447 3.756045 46 H 5.645098 6.910037 3.002213 9.651589 6.643047 47 H 6.656256 7.875463 3.486556 10.576378 7.732278 48 H 6.074698 6.861084 4.184828 11.331536 6.938844 11 12 13 14 15 11 C 0.000000 12 C 2.522694 0.000000 13 C 3.346030 1.553553 0.000000 14 C 4.760570 2.549275 1.563838 0.000000 15 C 5.839167 3.921334 2.560276 1.535519 0.000000 16 C 5.443008 2.968026 2.521210 1.506478 2.487519 17 C 7.220697 4.774846 4.810213 3.917148 4.684003 18 C 6.668184 4.355207 4.256214 3.668890 4.359700 19 C 10.329813 8.891751 8.888875 8.909368 9.277187 20 C 7.372206 5.318660 5.261174 4.931393 5.495144 21 C 8.340744 6.338522 6.491842 6.137530 6.787139 22 C 9.211551 7.410093 7.553883 7.334001 7.902586 23 C 9.215038 7.603496 7.587610 7.528094 7.942611 24 C 8.348016 6.779799 6.569653 6.589190 6.879316 25 C 7.383888 5.594629 5.322116 5.229820 5.568216 26 C 3.218338 2.512418 1.526217 2.538097 3.003526 27 C 3.605787 3.567775 2.533154 3.629251 3.682320 28 C 4.237451 4.702551 3.806447 4.778950 4.684969 29 C 4.539712 5.064395 4.351022 5.133791 5.126141 30 C 4.232556 4.383422 3.849068 4.427612 4.658841 31 C 3.575581 3.107890 2.562992 3.125089 3.625064 32 H 3.131895 4.461682 5.200902 6.636364 7.615710 33 H 1.080475 2.854922 3.538897 4.813020 5.838220 34 H 4.374641 2.655266 1.924538 2.488087 3.075884 35 H 4.872821 2.750069 2.166478 1.092113 2.154504 36 H 8.144643 5.732840 5.869232 4.953821 5.683921 37 H 8.578870 6.487826 6.781072 6.303468 7.067092 38 H 10.039184 8.262384 8.510253 8.263383 8.882989 39 H 8.601629 7.243060 6.914375 7.064443 7.216396 40 H 6.851521 5.129203 4.619240 4.608387 4.789554 41 H 3.912795 3.807866 2.725413 3.871160 3.833157 42 H 5.363209 6.108975 5.433876 6.185441 6.093999 43 H 4.887375 5.066495 4.698353 5.102188 5.371874 44 H 2.733730 1.090369 2.190344 2.807934 4.226862 45 H 3.309044 1.090314 2.180510 2.761876 4.198641 46 H 6.023372 4.220505 2.781778 2.169510 1.092033 47 H 6.795350 4.715397 3.510913 2.171537 1.092349 48 H 5.800500 4.242401 2.824876 2.173986 1.092276 16 17 18 19 20 16 C 0.000000 17 C 2.431314 0.000000 18 C 2.226561 1.365994 0.000000 19 C 7.734898 6.613661 5.702195 0.000000 20 C 3.596573 2.537509 1.474675 4.227602 0.000000 21 C 4.716934 3.034771 2.503544 3.719586 1.400248 22 C 5.972916 4.411625 3.775459 2.453551 2.420879 23 C 6.316445 5.202718 4.266767 1.435436 2.792166 24 C 5.538482 4.939346 3.764796 2.453795 2.421009 25 C 4.155870 3.756632 2.486849 3.720112 1.399859 26 C 3.866636 6.243131 5.748599 10.258988 6.749658 27 C 4.882209 7.240936 6.555051 10.498570 7.364208 28 C 6.137878 8.534795 7.909085 11.834435 8.745729 29 C 6.585723 8.991401 8.551389 12.879933 9.539362 30 C 5.874170 8.214100 7.955359 12.694226 9.079973 31 C 4.527774 6.848280 6.598236 11.451468 7.747373 32 H 6.812050 8.021205 7.118900 8.895899 7.198779 33 H 5.697763 7.609055 7.193398 11.234916 8.049709 34 H 2.453050 4.195351 3.175587 7.072118 3.772415 35 H 2.120048 4.267307 4.329117 9.790062 5.699088 36 H 3.489717 1.079780 2.208782 6.611398 2.940067 37 H 4.822891 2.753560 2.729223 4.584744 2.161137 38 H 6.859521 5.077126 4.648613 2.675367 3.403675 39 H 6.179925 5.875686 4.633378 2.675758 3.403978 40 H 3.778657 4.023022 2.686506 4.593605 2.150934 41 H 4.904129 7.143543 6.283607 9.740674 6.905705 42 H 7.650911 10.059208 9.629230 13.898593 10.611263 43 H 6.517763 8.773160 8.654874 13.585962 9.854563 44 H 3.356347 5.095689 4.951266 9.788005 6.059510 45 H 2.579412 3.930792 3.508977 8.029996 4.423332 46 H 2.771820 4.805847 4.202450 8.590595 5.102922 47 H 2.697425 4.501069 4.416718 9.468497 5.611694 48 H 3.440355 5.716491 5.412520 10.249755 6.538525 21 22 23 24 25 21 C 0.000000 22 C 1.385600 0.000000 23 C 2.407636 1.399691 0.000000 24 C 2.789235 2.426705 1.399142 0.000000 25 C 2.414392 2.789158 2.407571 1.386120 0.000000 26 C 8.005941 9.042529 8.998218 7.904932 6.702742 27 C 8.679034 9.581325 9.337889 8.132102 7.056913 28 C 10.062233 10.964630 10.698414 9.472484 8.421705 29 C 10.818404 11.820488 11.681145 10.510679 9.378401 30 C 10.293828 11.396453 11.419700 10.343336 9.121438 31 C 8.937331 10.064390 10.147813 9.122081 7.867781 32 H 7.957006 8.390624 8.114867 7.366009 6.877743 33 H 9.046839 10.005191 10.067547 9.182813 8.135377 34 H 5.091800 5.978453 5.818415 4.709335 3.526951 35 H 6.793378 8.061469 8.385727 7.534695 6.162448 36 H 2.942632 4.261977 5.272404 5.281506 4.281307 37 H 1.084398 2.133400 3.385692 3.873398 3.401976 38 H 2.146851 1.083862 2.157579 3.408481 3.872995 39 H 3.873209 3.408590 2.157017 1.083981 2.147638 40 H 3.395685 3.872709 3.390750 2.142441 1.083568 41 H 8.239219 9.026582 8.651208 7.392679 6.419328 42 H 11.896406 12.887346 12.719999 11.529887 10.419535 43 H 11.021415 12.176213 12.282816 11.252791 9.998153 44 H 6.996825 8.149173 8.469537 7.717625 6.493464 45 H 5.341649 6.429113 6.724681 6.024310 4.851556 46 H 6.461660 7.448815 7.319201 6.159535 4.928049 47 H 6.817020 7.974598 8.117496 7.145015 5.828642 48 H 7.844144 8.946291 8.938144 7.824755 6.542668 26 27 28 29 30 26 C 0.000000 27 C 1.393748 0.000000 28 C 2.405791 1.385309 0.000000 29 C 2.825207 2.428902 1.384948 0.000000 30 C 2.443016 2.785969 2.380735 1.390396 0.000000 31 C 1.394883 2.378964 2.720503 2.394066 1.384309 32 H 5.559939 5.492996 6.270550 7.037971 7.091374 33 H 3.049782 3.543457 3.918278 3.899854 3.446069 34 H 3.196769 3.609141 4.993484 5.876979 5.634933 35 H 2.758441 4.040135 4.998665 5.055715 4.099486 36 H 7.296778 8.316128 9.604953 10.031191 9.209409 37 H 8.304603 9.118406 10.487225 11.129016 10.480111 38 H 10.013852 10.597461 11.981647 12.807373 12.337618 39 H 8.132003 8.174739 9.462072 10.593070 10.567350 40 H 5.898329 6.137705 7.480764 8.486359 8.320415 41 H 2.146033 1.081634 2.145997 3.402901 3.867496 42 H 3.908186 3.404874 2.147690 1.083161 2.162227 43 H 3.410122 3.868862 3.377271 2.162207 1.083386 44 H 2.752634 3.992872 4.928427 4.987680 4.059001 45 H 3.461356 4.469155 5.690081 6.121652 5.430973 46 H 3.332389 3.678399 4.770633 5.476085 5.248263 47 H 4.010190 4.742995 5.666714 5.989924 5.425499 48 H 2.668776 3.205886 3.956658 4.270901 3.875584 31 32 33 34 35 31 C 0.000000 32 H 6.400047 0.000000 33 H 2.983958 4.162711 0.000000 34 H 4.434773 5.025102 4.939660 0.000000 35 H 2.823852 7.125637 4.718049 3.490939 0.000000 36 H 7.845937 8.835265 8.537876 5.235581 5.212379 37 H 9.101454 8.414765 9.218486 5.622276 6.806271 38 H 10.990917 9.137093 10.836923 6.999174 8.928241 39 H 9.422563 7.413892 9.462993 4.995962 8.072191 40 H 7.124772 6.524815 7.563178 2.752415 5.623863 41 H 3.367020 5.154879 4.126390 3.169551 4.522626 42 H 3.386795 7.796438 4.661859 6.930394 6.062998 43 H 2.135601 7.883935 3.961949 6.556503 4.572187 44 H 2.821634 5.161003 2.696264 3.633661 2.562680 45 H 4.113835 4.605332 3.796735 2.539824 3.070276 46 H 4.258934 7.389759 6.180111 2.647908 3.061403 47 H 4.432684 8.586438 6.758258 3.889088 2.512507 48 H 3.076760 7.833408 5.640805 3.742933 2.474028 36 37 38 39 40 36 H 0.000000 37 H 2.336597 0.000000 38 H 4.726900 2.457385 0.000000 39 H 6.291869 4.957338 4.303469 0.000000 40 H 4.747494 4.298099 4.956554 2.472109 0.000000 41 H 8.219281 8.790097 10.065030 7.332827 5.455416 42 H 11.095115 12.212086 13.878738 11.571512 9.507790 43 H 9.719421 11.124002 13.085611 11.529199 9.238653 44 H 5.985775 7.000192 8.945367 8.242326 6.075929 45 H 4.836308 5.447320 7.241122 6.598874 4.561269 46 H 5.816713 6.899147 8.475757 6.380788 4.040705 47 H 5.393041 7.007433 8.908421 7.556029 5.157835 48 H 6.714310 8.125849 9.936792 8.085793 5.700246 41 42 43 44 45 41 H 0.000000 42 H 4.287892 0.000000 43 H 4.950474 2.518493 0.000000 44 H 4.475681 5.984630 4.538795 0.000000 45 H 4.538518 7.176820 6.087523 1.771957 0.000000 46 H 3.518014 6.435955 6.082696 4.762080 4.411289 47 H 4.911869 6.909369 6.005927 4.906918 4.852990 48 H 3.563901 5.172126 4.573774 4.424148 4.756250 46 47 48 46 H 0.000000 47 H 1.775961 0.000000 48 H 1.774633 1.771161 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2319115 0.0729734 0.0655473 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.4779455893 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4354894409 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-13308.chk" B after Tr= -0.000025 0.000005 -0.000004 Rot= 1.000000 0.000000 0.000000 0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 6.22D-15 for 907. Iteration 1 A*A^-1 deviation from orthogonality is 2.48D-15 for 2415 618. Iteration 1 A^-1*A deviation from unit magnitude is 5.77D-15 for 907. Iteration 1 A^-1*A deviation from orthogonality is 2.46D-15 for 2928 901. Error on total polarization charges = 0.01037 SCF Done: E(RwB97XD) = -1794.99735037 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 -0.000001586 0.000001778 0.000002971 2 9 -0.000000106 0.000002021 0.000000656 3 9 -0.000001690 -0.000000652 -0.000000660 4 8 -0.000001689 0.000000369 -0.000001571 5 7 -0.000001253 -0.000002778 0.000000093 6 7 -0.000000107 -0.000000427 -0.000000912 7 7 0.000004071 0.000000151 0.000000532 8 7 0.000002613 -0.000000756 0.000000740 9 7 0.000000325 -0.000002915 -0.000001431 10 6 0.000002386 -0.000001201 -0.000002447 11 6 0.000003980 -0.000001511 0.000001547 12 6 0.000002063 0.000001026 0.000000666 13 6 0.000001479 -0.000000232 -0.000000352 14 6 -0.000001048 0.000000558 -0.000000468 15 6 -0.000000657 0.000001959 0.000001143 16 6 -0.000000792 0.000001104 0.000001881 17 6 -0.000000316 0.000001742 -0.000000929 18 6 -0.000002261 0.000001445 -0.000000302 19 6 0.000000368 -0.000003218 -0.000001487 20 6 0.000000144 -0.000000096 0.000000094 21 6 0.000000002 -0.000001014 0.000000847 22 6 0.000001905 -0.000001758 -0.000000161 23 6 -0.000002592 -0.000000622 -0.000001010 24 6 -0.000000115 -0.000002318 -0.000001516 25 6 0.000001060 -0.000000668 -0.000001319 26 6 -0.000001381 0.000000512 0.000000363 27 6 -0.000000945 0.000000702 -0.000000784 28 6 -0.000000755 0.000000068 0.000000478 29 6 -0.000001664 0.000000493 0.000001060 30 6 -0.000000057 0.000002069 -0.000000236 31 6 0.000000968 0.000000527 0.000001524 32 1 0.000001902 -0.000002556 -0.000001196 33 1 0.000000680 -0.000000086 -0.000000354 34 1 0.000000142 -0.000001574 0.000001108 35 1 -0.000000291 0.000001424 0.000000898 36 1 0.000001017 0.000001485 0.000000297 37 1 0.000000958 0.000000388 0.000000136 38 1 0.000000857 -0.000000937 -0.000000898 39 1 -0.000001071 -0.000002316 -0.000001752 40 1 -0.000001347 -0.000000963 -0.000001111 41 1 -0.000000847 -0.000000937 -0.000000702 42 1 -0.000000916 0.000000956 0.000000024 43 1 -0.000000095 0.000001845 0.000001173 44 1 0.000001903 0.000000794 0.000001286 45 1 0.000000976 0.000000789 0.000000782 46 1 -0.000002287 0.000000872 0.000000000 47 1 -0.000002107 0.000002291 0.000001063 48 1 -0.000001824 0.000002167 0.000000236 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004071 RMS 0.000001389 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000001786 RMS 0.000000556 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= 2.51D-10 DEPred=-8.43D-11 R=-2.97D+00 Trust test=-2.97D+00 RLast= 1.07D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 ITU= 0 -1 0 0 -1 -1 0 0 0 -1 0 0 0 -1 0 0 -1 0 0 -1 ITU= 0 -1 0 -1 -1 0 -1 0 -1 0 0 0 0 -1 -1 0 -1 0 -1 0 ITU= 0 -1 0 -1 0 -1 -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 ITU= 0 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 Eigenvalues --- 0.00002 0.00141 0.00324 0.00341 0.00585 Eigenvalues --- 0.00734 0.00793 0.00949 0.01116 0.01175 Eigenvalues --- 0.01465 0.01525 0.01564 0.01663 0.01813 Eigenvalues --- 0.01905 0.01951 0.02086 0.02109 0.02143 Eigenvalues --- 0.02174 0.02205 0.02238 0.02252 0.02323 Eigenvalues --- 0.02441 0.02477 0.02567 0.02720 0.02813 Eigenvalues --- 0.03030 0.03431 0.03751 0.03874 0.04457 Eigenvalues --- 0.04550 0.04727 0.05142 0.05207 0.05336 Eigenvalues --- 0.05438 0.05644 0.06179 0.06652 0.07030 Eigenvalues --- 0.07472 0.08083 0.08368 0.08723 0.09583 Eigenvalues --- 0.10422 0.11566 0.12346 0.13097 0.13413 Eigenvalues --- 0.13767 0.14116 0.14372 0.14962 0.15089 Eigenvalues --- 0.15358 0.15746 0.15809 0.15875 0.16150 Eigenvalues --- 0.16757 0.17127 0.18005 0.18861 0.19394 Eigenvalues --- 0.19538 0.20211 0.20395 0.21134 0.21792 Eigenvalues --- 0.22191 0.22269 0.22788 0.23385 0.23517 Eigenvalues --- 0.23906 0.24397 0.24953 0.25626 0.25871 Eigenvalues --- 0.27499 0.27814 0.28667 0.28978 0.30065 Eigenvalues --- 0.30615 0.31983 0.32438 0.32916 0.33704 Eigenvalues --- 0.33821 0.34414 0.34433 0.34542 0.34703 Eigenvalues --- 0.35001 0.35218 0.35411 0.35437 0.35489 Eigenvalues --- 0.35553 0.35672 0.36205 0.36341 0.36708 Eigenvalues --- 0.36976 0.37349 0.37486 0.38126 0.39754 Eigenvalues --- 0.40596 0.41426 0.42263 0.42611 0.43813 Eigenvalues --- 0.44728 0.45067 0.45632 0.45876 0.46919 Eigenvalues --- 0.47895 0.48055 0.48945 0.49166 0.50733 Eigenvalues --- 0.51379 0.51961 0.52117 0.53431 0.57904 Eigenvalues --- 0.59715 0.62946 1.24838 Eigenvalue 1 is 1.87D-05 Eigenvector: D14 D16 D68 D15 D67 1 -0.21999 -0.19747 0.19608 -0.18816 0.17036 D44 D47 D66 D41 D42 1 -0.16843 -0.16654 0.16394 -0.15466 -0.14976 En-DIIS/RFO-DIIS IScMMF= 0 using points: 194 193 192 191 190 RFO step: Lambda=-1.46538158D-10. DidBck=T Rises=F RFO-DIIS coefs: 0.01466 0.01159 0.71743 0.18174 0.07458 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 3.27539 0.00000 0.00001 0.00000 0.00001 3.27539 R2 3.24658 0.00000 -0.00001 0.00000 -0.00001 3.24657 R3 2.55986 0.00000 0.00000 0.00000 0.00000 2.55986 R4 2.54146 0.00000 0.00000 0.00000 0.00000 2.54146 R5 2.65407 0.00000 0.00000 0.00000 0.00000 2.65406 R6 1.84110 0.00000 0.00000 0.00000 0.00000 1.84110 R7 2.55559 0.00000 0.00000 0.00000 0.00000 2.55558 R8 2.54013 0.00000 0.00000 0.00000 0.00000 2.54013 R9 2.73568 0.00000 0.00000 0.00000 0.00000 2.73568 R10 2.49454 0.00000 0.00000 0.00000 0.00000 2.49454 R11 2.56897 0.00000 0.00000 0.00000 0.00000 2.56897 R12 2.49730 0.00000 0.00000 0.00000 0.00000 2.49730 R13 2.46222 0.00000 0.00000 0.00000 0.00000 2.46222 R14 2.60716 0.00000 0.00000 0.00000 0.00000 2.60716 R15 2.19181 0.00000 0.00000 0.00000 0.00000 2.19181 R16 2.04249 0.00000 0.00000 0.00000 0.00000 2.04249 R17 2.04180 0.00000 0.00000 0.00000 0.00000 2.04181 R18 2.93579 0.00000 0.00000 0.00000 0.00000 2.93579 R19 2.06050 0.00000 0.00000 0.00000 0.00000 2.06050 R20 2.06040 0.00000 0.00000 0.00000 0.00000 2.06040 R21 2.95522 0.00000 0.00000 0.00000 0.00000 2.95522 R22 2.88413 0.00000 0.00000 0.00000 0.00000 2.88413 R23 2.90171 0.00000 0.00000 0.00000 -0.00001 2.90171 R24 2.84683 0.00000 0.00000 0.00000 0.00000 2.84683 R25 2.06379 0.00000 0.00000 0.00000 0.00000 2.06379 R26 2.06364 0.00000 0.00000 0.00000 0.00000 2.06364 R27 2.06424 0.00000 0.00000 0.00000 0.00000 2.06424 R28 2.06410 0.00000 0.00000 0.00000 0.00000 2.06410 R29 2.58135 0.00000 0.00000 0.00000 0.00000 2.58135 R30 2.04049 0.00000 0.00000 0.00000 0.00000 2.04049 R31 2.78673 0.00000 0.00000 0.00000 0.00000 2.78674 R32 2.71258 0.00000 0.00000 0.00000 0.00000 2.71258 R33 2.64609 0.00000 0.00000 0.00000 0.00000 2.64609 R34 2.64535 0.00000 0.00000 0.00000 0.00000 2.64535 R35 2.61841 0.00000 0.00000 0.00000 0.00000 2.61841 R36 2.04922 0.00000 0.00000 0.00000 0.00000 2.04922 R37 2.64503 0.00000 0.00000 0.00000 0.00000 2.64503 R38 2.04820 0.00000 0.00000 0.00000 0.00000 2.04820 R39 2.64399 0.00000 0.00000 0.00000 0.00000 2.64400 R40 2.61939 0.00000 0.00000 0.00000 0.00000 2.61939 R41 2.04843 0.00000 0.00000 0.00000 0.00000 2.04843 R42 2.04765 0.00000 0.00000 0.00000 0.00000 2.04765 R43 2.63380 0.00000 0.00000 0.00000 0.00000 2.63380 R44 2.63595 0.00000 0.00000 0.00000 0.00000 2.63595 R45 2.61785 0.00000 0.00000 0.00000 0.00000 2.61785 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61717 0.00000 0.00000 0.00000 0.00000 2.61717 R48 2.62747 0.00000 0.00000 0.00000 0.00000 2.62746 R49 2.04688 0.00000 0.00000 0.00000 0.00000 2.04688 R50 2.61596 0.00000 0.00000 0.00000 0.00000 2.61597 R51 2.04730 0.00000 0.00000 0.00000 0.00000 2.04730 A1 1.56333 0.00000 0.00000 0.00000 0.00000 1.56332 A2 1.86063 0.00000 0.00001 0.00000 0.00001 1.86063 A3 1.91280 0.00000 0.00000 0.00000 0.00000 1.91280 A4 2.11298 0.00000 0.00000 0.00000 0.00000 2.11298 A5 2.25553 0.00000 0.00001 0.00000 0.00001 2.25553 A6 1.78837 0.00000 0.00000 0.00000 0.00000 1.78838 A7 1.78572 0.00000 0.00000 0.00000 0.00000 1.78572 A8 1.95767 0.00000 -0.00001 0.00000 -0.00001 1.95767 A9 2.00893 0.00000 0.00000 0.00000 0.00000 2.00894 A10 2.12277 0.00000 0.00000 0.00000 0.00000 2.12277 A11 2.15146 0.00000 0.00000 0.00000 0.00000 2.15146 A12 1.92893 0.00000 0.00000 0.00000 0.00000 1.92894 A13 2.14438 0.00000 -0.00001 0.00000 -0.00001 2.14437 A14 2.20985 0.00000 0.00000 0.00000 0.00000 2.20985 A15 1.95449 0.00000 0.00000 0.00000 0.00000 1.95449 A16 1.90065 0.00000 0.00000 0.00000 0.00000 1.90065 A17 1.86028 0.00000 0.00000 0.00000 0.00000 1.86028 A18 1.93134 0.00000 0.00000 0.00000 0.00000 1.93134 A19 1.91787 0.00000 0.00001 0.00000 0.00001 1.91787 A20 1.89710 0.00000 0.00000 0.00000 0.00000 1.89709 A21 1.91353 0.00000 0.00000 0.00000 0.00000 1.91354 A22 1.92945 0.00000 0.00000 0.00000 0.00000 1.92945 A23 1.86964 0.00000 0.00000 0.00000 0.00000 1.86964 A24 1.91501 0.00000 0.00000 0.00000 0.00000 1.91501 A25 1.90810 0.00000 -0.00001 0.00000 -0.00001 1.90809 A26 1.92754 0.00000 0.00000 0.00000 0.00000 1.92754 A27 1.94413 0.00000 -0.00001 0.00000 -0.00001 1.94412 A28 1.92663 0.00000 0.00000 0.00000 0.00000 1.92663 A29 1.88489 0.00000 0.00000 0.00000 0.00000 1.88490 A30 1.91483 0.00000 0.00000 0.00000 0.00000 1.91484 A31 1.90223 0.00000 0.00000 0.00000 0.00000 1.90223 A32 1.88995 0.00000 0.00000 0.00000 0.00000 1.88995 A33 1.92285 0.00000 0.00000 0.00000 0.00000 1.92285 A34 1.92531 0.00000 0.00000 0.00000 0.00000 1.92531 A35 1.92878 0.00000 -0.00001 0.00000 -0.00001 1.92877 A36 1.89867 0.00000 0.00000 0.00000 0.00000 1.89867 A37 1.89667 0.00000 0.00000 0.00000 0.00000 1.89667 A38 1.89083 0.00000 0.00000 0.00000 0.00000 1.89083 A39 1.98477 0.00000 0.00000 0.00000 0.00000 1.98477 A40 2.14639 0.00000 0.00000 0.00000 0.00000 2.14639 A41 2.15193 0.00000 0.00000 0.00000 0.00000 2.15193 A42 1.92595 0.00000 0.00000 0.00000 0.00000 1.92595 A43 2.10973 0.00000 0.00000 0.00000 0.00000 2.10973 A44 2.24729 0.00000 -0.00001 0.00000 -0.00001 2.24729 A45 1.99294 0.00000 0.00000 0.00000 0.00000 1.99295 A46 2.08176 0.00000 0.00000 0.00000 0.00000 2.08175 A47 2.20844 0.00000 0.00000 0.00000 0.00000 2.20844 A48 2.11336 0.00000 0.00000 0.00000 0.00000 2.11336 A49 2.09043 0.00000 0.00000 0.00000 0.00000 2.09043 A50 2.07939 0.00000 0.00000 0.00000 0.00000 2.07939 A51 2.10631 0.00000 0.00000 0.00000 0.00000 2.10631 A52 2.10029 0.00000 0.00000 0.00000 0.00000 2.10029 A53 2.07645 0.00000 0.00000 0.00000 0.00000 2.07645 A54 2.08794 0.00000 0.00000 0.00000 0.00000 2.08794 A55 2.09922 0.00000 0.00000 0.00000 0.00000 2.09921 A56 2.09599 0.00000 0.00000 0.00000 0.00000 2.09599 A57 2.09185 0.00000 0.00000 0.00000 0.00000 2.09185 A58 2.09286 0.00000 0.00000 0.00000 0.00000 2.09286 A59 2.09847 0.00000 0.00000 0.00000 0.00000 2.09847 A60 2.08789 0.00000 0.00000 0.00000 0.00000 2.08788 A61 2.09572 0.00000 0.00000 0.00000 0.00000 2.09572 A62 2.09958 0.00000 0.00000 0.00000 0.00000 2.09958 A63 2.10633 0.00000 0.00000 0.00000 0.00000 2.10633 A64 2.08526 0.00000 0.00000 0.00000 0.00000 2.08526 A65 2.09157 0.00000 0.00000 0.00000 0.00000 2.09157 A66 2.09924 0.00000 0.00000 0.00000 0.00000 2.09924 A67 2.13975 0.00000 0.00000 0.00000 0.00000 2.13976 A68 2.04377 0.00000 0.00000 0.00000 0.00000 2.04377 A69 2.09303 0.00000 0.00000 0.00000 0.00000 2.09304 A70 2.08884 0.00000 0.00000 0.00000 0.00000 2.08884 A71 2.10130 0.00000 0.00000 0.00000 0.00000 2.10130 A72 2.06891 0.00000 0.00000 0.00000 0.00000 2.06891 A73 2.07603 0.00000 0.00000 0.00000 0.00000 2.07603 A74 2.13824 0.00000 0.00000 0.00000 0.00000 2.13824 A75 2.06201 0.00000 0.00000 0.00000 0.00000 2.06201 A76 2.10255 0.00000 0.00000 0.00000 0.00000 2.10255 A77 2.11863 0.00000 0.00000 0.00000 0.00000 2.11863 A78 2.08163 0.00000 0.00000 0.00000 0.00000 2.08163 A79 2.11828 0.00000 0.00000 0.00000 0.00000 2.11828 A80 2.08327 0.00000 0.00000 0.00000 0.00000 2.08327 A81 2.08377 0.00000 0.00000 0.00000 0.00000 2.08377 A82 2.05170 0.00000 0.00000 0.00000 0.00000 2.05169 A83 2.14768 0.00000 0.00000 0.00000 0.00000 2.14768 A84 3.14150 0.00000 -0.00001 0.00000 0.00000 3.14150 A85 3.14190 0.00000 -0.00001 0.00000 -0.00001 3.14189 D1 0.00026 0.00000 0.00000 0.00000 0.00000 0.00026 D2 3.12763 0.00000 -0.00001 0.00000 -0.00001 3.12762 D3 0.00807 0.00000 0.00000 0.00000 0.00000 0.00807 D4 -3.11309 0.00000 0.00000 0.00000 0.00000 -3.11309 D5 1.26435 0.00000 0.00000 0.00000 0.00000 1.26435 D6 -0.84909 0.00000 0.00000 0.00000 0.00000 -0.84909 D7 -2.95012 0.00000 -0.00001 0.00000 -0.00001 -2.95012 D8 0.00508 0.00000 0.00000 0.00000 0.00000 0.00508 D9 3.08666 0.00000 0.00000 0.00000 0.00000 3.08666 D10 -0.00609 0.00000 0.00000 0.00000 0.00000 -0.00609 D11 -3.14016 0.00000 0.00000 0.00000 0.00000 -3.14016 D12 -3.08130 0.00000 -0.00001 0.00000 -0.00001 -3.08131 D13 0.06782 0.00000 -0.00001 0.00000 -0.00001 0.06781 D14 -1.58265 0.00000 -0.00001 0.00000 -0.00002 -1.58267 D15 2.55890 0.00000 -0.00001 0.00000 -0.00001 2.55889 D16 0.51519 0.00000 -0.00001 0.00000 -0.00001 0.51518 D17 1.48592 0.00000 -0.00001 0.00000 -0.00001 1.48591 D18 -0.65571 0.00000 -0.00001 0.00000 -0.00001 -0.65571 D19 -2.69942 0.00000 0.00000 0.00000 0.00000 -2.69942 D20 -0.00263 0.00000 0.00001 0.00000 0.00001 -0.00262 D21 3.13199 0.00000 0.00000 0.00000 0.00000 3.13199 D22 -0.00085 0.00000 -0.00001 0.00000 -0.00001 -0.00086 D23 -3.13534 0.00000 0.00000 0.00000 0.00000 -3.13534 D24 0.00412 0.00000 0.00000 0.00000 0.00000 0.00412 D25 3.13784 0.00000 0.00001 0.00000 0.00001 3.13784 D26 -0.00852 0.00000 0.00000 0.00000 0.00000 -0.00853 D27 -3.13585 0.00000 0.00001 0.00000 0.00001 -3.13584 D28 0.01515 0.00000 0.00000 0.00000 0.00000 0.01515 D29 -3.13630 0.00000 0.00000 0.00000 0.00000 -3.13630 D30 0.95263 0.00000 0.00001 0.00000 0.00001 0.95264 D31 3.07477 0.00000 0.00001 0.00000 0.00001 3.07478 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0.00000 -0.00003 2.04344 D51 -1.06625 0.00000 -0.00001 0.00000 -0.00001 -1.06626 D52 -2.13102 0.00000 -0.00003 0.00000 -0.00003 -2.13105 D53 1.04245 0.00000 -0.00001 0.00000 -0.00001 1.04244 D54 1.00702 0.00000 0.00001 0.00000 0.00001 1.00704 D55 3.10349 0.00000 0.00002 0.00000 0.00002 3.10351 D56 -1.08918 0.00000 0.00001 0.00000 0.00001 -1.08916 D57 -1.13156 0.00000 0.00001 0.00000 0.00001 -1.13155 D58 0.96491 0.00000 0.00001 0.00000 0.00002 0.96492 D59 3.05542 0.00000 0.00001 0.00000 0.00001 3.05543 D60 3.08499 0.00000 0.00001 0.00000 0.00001 3.08500 D61 -1.10173 0.00000 0.00001 0.00000 0.00002 -1.10171 D62 0.98879 0.00000 0.00001 0.00000 0.00001 0.98880 D63 2.36966 0.00000 0.00002 0.00000 0.00002 2.36968 D64 -0.78751 0.00000 0.00001 0.00000 0.00001 -0.78750 D65 -1.76459 0.00000 0.00002 0.00000 0.00002 -1.76457 D66 1.36143 0.00000 0.00001 0.00000 0.00001 1.36144 D67 0.30963 0.00000 0.00002 0.00000 0.00002 0.30965 D68 -2.84754 0.00000 0.00001 0.00000 0.00001 -2.84753 D69 -0.01466 0.00000 0.00000 0.00000 0.00000 -0.01466 D70 3.13763 0.00000 0.00000 0.00000 0.00000 3.13764 D71 3.10445 0.00000 0.00000 0.00000 0.00000 3.10445 D72 -0.02645 0.00000 0.00000 0.00000 0.00000 -0.02644 D73 2.83197 0.00000 0.00000 0.00000 0.00000 2.83198 D74 -0.30740 0.00000 0.00000 0.00000 0.00000 -0.30740 D75 -0.32081 0.00000 0.00000 0.00000 0.00000 -0.32081 D76 2.82300 0.00000 -0.00001 0.00000 -0.00001 2.82300 D77 3.13259 0.00000 0.00000 0.00000 0.00000 3.13259 D78 -0.02754 0.00000 -0.00001 0.00000 -0.00001 -0.02754 D79 -0.01121 0.00000 0.00000 0.00000 0.00000 -0.01121 D80 3.11185 0.00000 -0.00001 0.00000 0.00000 3.11185 D81 -3.13624 0.00000 0.00001 0.00000 0.00001 -3.13623 D82 -0.00114 0.00000 0.00000 0.00000 0.00000 -0.00115 D83 0.00753 0.00000 0.00000 0.00000 0.00000 0.00753 D84 -3.14056 0.00000 -0.00001 0.00000 -0.00001 -3.14057 D85 0.00729 0.00000 -0.00001 0.00000 -0.00001 0.00728 D86 3.13922 0.00000 -0.00001 0.00000 -0.00001 3.13921 D87 -3.11603 0.00000 0.00000 0.00000 0.00000 -3.11603 D88 0.01590 0.00000 0.00000 0.00000 0.00000 0.01590 D89 3.13798 0.00000 -0.00001 0.00000 -0.00001 3.13798 D90 0.00040 0.00000 0.00000 0.00000 0.00000 0.00040 D91 0.00603 0.00000 0.00000 0.00000 -0.00001 0.00603 D92 -3.13155 0.00000 0.00000 0.00000 0.00000 -3.13155 D93 3.14159 0.00000 0.00001 0.00000 0.00001 -3.14159 D94 0.00316 0.00000 0.00001 0.00000 0.00001 0.00317 D95 -0.00402 0.00000 0.00001 0.00000 0.00001 -0.00401 D96 3.14074 0.00000 0.00000 0.00000 0.00000 3.14074 D97 -0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00001 D98 -3.13507 0.00000 0.00000 0.00000 0.00000 -3.13507 D99 3.13841 0.00000 -0.00001 0.00000 -0.00001 3.13841 D100 0.00334 0.00000 0.00000 0.00000 0.00000 0.00335 D101 -3.10967 0.00000 0.00002 0.00000 0.00002 -3.10965 D102 0.02718 0.00000 0.00002 0.00000 0.00002 0.02720 D103 0.00176 0.00000 0.00000 0.00000 0.00000 0.00176 D104 3.13861 0.00000 0.00000 0.00000 0.00000 3.13861 D105 -0.02213 0.00000 -0.00002 0.00000 -0.00002 -0.02215 D106 3.10873 0.00000 -0.00002 0.00000 -0.00002 3.10872 D107 -3.13280 0.00000 0.00000 0.00000 0.00000 -3.13280 D108 -0.00193 0.00000 0.00000 0.00000 0.00000 -0.00194 D109 3.13917 0.00000 0.00000 0.00000 0.00000 3.13917 D110 -0.00043 0.00000 0.00000 0.00000 0.00000 -0.00043 D111 0.00235 0.00000 0.00000 0.00000 0.00000 0.00235 D112 -3.13725 0.00000 0.00000 0.00000 0.00000 -3.13725 D113 -3.14042 0.00000 0.00000 0.00000 0.00000 -3.14042 D114 0.00063 0.00000 0.00000 0.00000 0.00000 0.00062 D115 -0.00083 0.00000 0.00000 0.00000 0.00000 -0.00083 D116 3.14022 0.00000 0.00000 0.00000 0.00000 3.14022 D117 0.00069 0.00000 0.00000 0.00000 0.00000 0.00069 D118 3.14116 0.00000 0.00000 0.00000 0.00000 3.14116 D119 -3.14035 0.00000 0.00000 0.00000 0.00000 -3.14035 D120 0.00011 0.00000 0.00000 0.00000 0.00000 0.00012 D121 3.13176 0.00000 0.00000 0.00000 0.00000 3.13176 D122 0.00071 0.00000 0.00000 0.00000 0.00000 0.00071 D123 -0.00873 0.00000 0.00000 0.00000 0.00000 -0.00873 D124 -3.13978 0.00000 0.00000 0.00000 0.00000 -3.13978 Item Value Threshold Converged? Maximum Force 0.000002 0.000002 NO RMS Force 0.000001 0.000001 YES Maximum Displacement 0.000100 0.000006 NO RMS Displacement 0.000022 0.000004 NO Predicted change in Energy=-1.987926D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992906 7.927688 6.677245 2 9 0 -2.007026 10.812339 2.835652 3 9 0 2.412030 9.469450 -0.000111 4 8 0 1.072980 8.393433 4.471210 5 7 0 1.117254 11.169692 5.084439 6 7 0 2.151759 10.906543 5.914753 7 7 0 2.699671 12.550831 4.462373 8 7 0 -0.511389 7.358184 6.486225 9 7 0 3.789812 4.281905 11.978586 10 6 0 3.071514 11.759309 5.503191 11 6 0 1.464084 12.145299 4.227283 12 6 0 -0.104889 10.396143 5.145310 13 6 0 -0.064489 9.169024 4.193429 14 6 0 -1.365204 8.319448 4.372161 15 6 0 -1.373772 7.104247 3.433532 16 6 0 -1.499389 7.859308 5.800358 17 6 0 -2.209265 7.235657 8.040537 18 6 0 -0.890949 7.007100 7.765327 19 6 0 2.997865 4.744256 11.268429 20 6 0 0.109685 6.428976 8.681392 21 6 0 -0.108393 6.398450 10.064218 22 6 0 0.832831 5.843610 10.916357 23 6 0 2.017521 5.316180 10.389617 24 6 0 2.251289 5.348934 9.010530 25 6 0 1.300603 5.902601 8.167335 26 6 0 0.062452 9.652386 2.751352 27 6 0 1.187977 9.325461 1.997132 28 6 0 1.313254 9.799684 0.701564 29 6 0 0.352935 10.600271 0.105803 30 6 0 -0.775605 10.932581 0.846859 31 6 0 -0.899272 10.457747 2.141291 32 1 0 4.042588 11.816634 5.974293 33 1 0 0.794624 12.524695 3.468791 34 1 0 0.904674 7.946527 5.320413 35 1 0 -2.219803 8.957042 4.135848 36 1 0 -2.757781 7.022039 8.945755 37 1 0 -1.011570 6.825567 10.485834 38 1 0 0.658245 5.825450 11.985911 39 1 0 3.170009 4.940444 8.605429 40 1 0 1.475422 5.924273 7.098181 41 1 0 1.961289 8.705440 2.430141 42 1 0 0.485439 10.953808 -0.909427 43 1 0 -1.558932 11.555855 0.432548 44 1 0 -0.946214 11.045174 4.900698 45 1 0 -0.210292 10.061442 6.177614 46 1 0 -0.494596 6.482331 3.614652 47 1 0 -2.270378 6.502888 3.599941 48 1 0 -1.365055 7.426660 2.389960 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.904182 0.000000 3 F 8.727970 5.419683 0.000000 4 O 4.649187 4.244124 4.789946 0.000000 5 N 5.471840 3.865989 5.515426 2.843523 0.000000 6 N 5.993543 5.175445 6.092503 3.092459 1.352357 7 N 7.660584 5.274616 5.430600 4.464321 2.190560 8 N 2.553184 5.243547 7.421346 2.764462 4.375508 9 N 9.348862 12.642909 13.126237 8.980342 10.105120 10 C 7.268901 5.814128 5.997058 4.048240 2.083779 11 C 6.607217 3.970142 5.092115 3.780074 1.344178 12 C 4.096430 3.020904 5.802500 2.419221 1.447659 13 C 4.035577 2.884007 4.879466 1.404471 2.488591 14 C 2.848912 2.997882 5.891245 2.441317 3.846275 15 C 3.717704 3.808991 5.631731 2.953874 5.045646 16 C 1.733262 4.215159 7.178942 2.944318 4.279953 17 C 1.718012 6.318574 9.539300 4.985346 5.939771 18 C 2.539611 6.326702 8.790613 4.078008 5.342959 19 C 8.191614 11.531794 12.233179 7.951344 9.113981 20 C 3.986078 7.607037 9.482288 4.744752 6.035533 21 C 4.704314 8.679826 10.820088 6.054531 7.004653 22 C 6.078627 9.902062 11.610765 6.935358 7.903120 23 C 6.760626 10.171879 11.196059 6.737150 7.951038 24 C 6.292517 9.279610 9.909397 5.591316 7.112064 25 C 4.975496 7.966980 8.981362 4.462891 6.105744 26 C 5.265209 2.373886 3.622780 2.358821 2.976259 27 C 6.429386 3.622426 2.346917 2.646311 3.596895 28 C 7.599746 4.074808 1.344884 4.030571 4.596186 29 C 7.843545 3.614757 2.351563 4.944226 5.069047 30 C 6.923815 2.342254 3.608203 4.795879 4.647173 31 C 5.599945 1.354619 4.065349 3.685064 3.638044 32 H 8.069462 6.888941 6.622802 4.774530 3.125372 33 H 6.765504 3.343990 4.897327 4.260241 2.133177 34 H 4.127042 4.781727 5.735800 0.974268 3.238775 35 H 2.848852 2.275502 6.230779 3.357461 4.114802 36 H 2.453899 7.229341 10.618159 6.047893 6.865034 37 H 4.432348 8.683926 11.343113 6.555857 7.251095 38 H 6.777333 10.756392 12.649871 7.952187 8.740820 39 H 7.114987 9.724771 9.754063 5.780349 7.444105 40 H 4.914958 7.361371 7.989447 3.627628 5.630085 41 H 6.571669 4.511206 2.587085 2.247755 3.718901 42 H 8.877718 4.500891 2.596523 5.987652 6.030939 43 H 7.363160 2.555096 4.506531 5.765298 5.380631 44 H 4.130834 2.333228 6.146434 3.360555 2.075371 45 H 3.541959 3.867920 6.737308 2.709401 2.045881 46 H 4.208335 4.652231 5.517052 2.615969 5.170075 47 H 3.467261 4.384615 6.609524 3.938440 5.954732 48 H 4.613214 3.474707 4.914449 3.348174 5.237591 6 7 8 9 10 6 N 0.000000 7 N 2.261260 0.000000 8 N 4.473230 6.431987 0.000000 9 N 9.129026 11.227511 7.624294 0.000000 10 C 1.320054 1.359439 5.759640 9.917574 0.000000 11 C 2.203398 1.321513 5.649936 11.283823 2.088243 12 C 2.438240 3.602033 3.345517 9.962242 3.475031 13 C 3.300558 4.376017 2.955633 9.967358 4.273121 14 C 4.630517 5.868215 2.474327 10.036615 5.726809 15 C 5.748329 6.878716 3.182314 10.375267 6.761188 16 C 4.757059 6.436823 1.302951 8.885042 6.015935 17 C 6.083823 8.071678 2.305143 7.760271 7.401904 18 C 5.280943 7.384783 1.379648 6.862053 6.588010 19 C 8.206798 10.361174 6.482049 1.159859 9.080439 20 C 5.645615 7.873072 2.463316 5.387461 6.876471 21 C 6.530640 8.781667 3.726330 4.831208 7.723574 22 C 7.238018 9.493462 4.871030 3.508702 8.325237 23 C 7.162024 9.377512 5.079532 2.595296 8.154875 24 C 6.362450 8.529602 4.247540 3.509268 7.353034 25 C 5.553200 7.738417 2.868479 4.832024 6.673441 26 C 3.993146 4.275921 4.420625 11.308276 4.589792 27 C 4.333180 4.331934 5.187482 11.482004 4.665167 28 C 5.394958 4.861548 6.538543 12.796502 5.476060 29 C 6.088799 5.318981 7.208881 13.881529 6.153522 30 C 5.852665 5.269556 6.681958 13.747359 6.096329 31 C 4.873318 4.766635 5.351280 12.526010 5.363169 32 H 2.099296 2.151366 6.393634 9.637819 1.080837 33 H 3.231558 2.148742 6.124003 12.220121 3.147829 34 H 3.266520 5.015761 1.926265 8.129252 4.389295 35 H 5.106429 6.101079 3.316519 10.930733 6.141691 36 H 6.955569 8.969506 3.347919 7.718638 8.262788 37 H 6.896072 9.101321 4.065801 5.634874 8.114193 38 H 8.056492 10.295717 5.827853 3.491318 9.113738 39 H 6.623512 8.677795 4.887657 3.492280 7.492030 40 H 5.165360 7.235851 2.525472 5.645541 6.256129 41 H 4.125973 4.411599 4.937716 10.681009 4.472398 42 H 7.024834 6.025740 8.283589 14.884020 6.961199 43 H 6.651722 5.946862 7.440752 14.657094 6.869778 44 H 3.262662 3.968829 4.036937 10.875120 4.124939 45 H 2.522416 4.196069 2.737426 9.113460 3.756042 46 H 5.645114 6.910040 3.002221 9.651602 6.643057 47 H 6.656262 7.875454 3.486575 10.576406 7.732278 48 H 6.074680 6.861051 4.184832 11.331544 6.938819 11 12 13 14 15 11 C 0.000000 12 C 2.522696 0.000000 13 C 3.346026 1.553554 0.000000 14 C 4.760567 2.549277 1.563837 0.000000 15 C 5.839150 3.921330 2.560268 1.535516 0.000000 16 C 5.443019 2.968038 2.521213 1.506480 2.487522 17 C 7.220733 4.774873 4.810220 3.917145 4.683996 18 C 6.668210 4.355226 4.256220 3.668890 4.359702 19 C 10.329842 8.891766 8.888881 8.909371 9.277197 20 C 7.372234 5.318678 5.261180 4.931395 5.495150 21 C 8.340789 6.338550 6.491854 6.137534 6.787144 22 C 9.211594 7.410119 7.553894 7.334005 7.902592 23 C 9.215070 7.603513 7.587616 7.528096 7.942617 24 C 8.348037 6.779810 6.569656 6.589192 6.879324 25 C 7.383901 5.594637 5.322116 5.229821 5.568225 26 C 3.218316 2.512411 1.526217 2.538099 3.003518 27 C 3.605731 3.567756 2.533153 3.629264 3.682335 28 C 4.237376 4.702528 3.806446 4.778966 4.684991 29 C 4.539643 5.064376 4.351023 5.133806 5.126157 30 C 4.232512 4.383413 3.849072 4.427623 4.658844 31 C 3.575563 3.107888 2.562995 3.125092 3.625052 32 H 3.131892 4.461678 5.200903 6.636366 7.615708 33 H 1.080477 2.854921 3.538885 4.813008 5.838189 34 H 4.374649 2.655277 1.924543 2.488092 3.075886 35 H 4.872820 2.750071 2.166480 1.092112 2.154499 36 H 8.144686 5.732870 5.869239 4.953817 5.683911 37 H 8.578920 6.487857 6.781085 6.303470 7.067094 38 H 10.039231 8.262411 8.510264 8.263387 8.882995 39 H 8.601643 7.243068 6.914376 7.064445 7.216405 40 H 6.851521 5.129201 4.619233 4.608384 4.789561 41 H 3.912743 3.807848 2.725411 3.871173 3.833177 42 H 5.363133 6.108954 5.433877 6.185459 6.094020 43 H 4.887340 5.066488 4.698357 5.102197 5.371872 44 H 2.733733 1.090368 2.190344 2.807933 4.226853 45 H 3.309046 1.090315 2.180517 2.761888 4.198651 46 H 6.023366 4.220510 2.781778 2.169510 1.092032 47 H 6.795333 4.715393 3.510905 2.171532 1.092348 48 H 5.800460 4.242381 2.824856 2.173981 1.092277 16 17 18 19 20 16 C 0.000000 17 C 2.431310 0.000000 18 C 2.226558 1.365993 0.000000 19 C 7.734898 6.613666 5.702198 0.000000 20 C 3.596572 2.537511 1.474677 4.227602 0.000000 21 C 4.716935 3.034776 2.503547 3.719586 1.400249 22 C 5.972916 4.411630 3.775462 2.453550 2.420879 23 C 6.316443 5.202720 4.266768 1.435438 2.792165 24 C 5.538481 4.939348 3.764799 2.453797 2.421010 25 C 4.155868 3.756633 2.486851 3.720114 1.399861 26 C 3.866641 6.243137 5.748605 10.258995 6.749665 27 C 4.882220 7.240945 6.555060 10.498575 7.364216 28 C 6.137892 8.534805 7.909095 11.834437 8.745737 29 C 6.585738 8.991413 8.551400 12.879937 9.539372 30 C 5.874183 8.214112 7.955370 12.694234 9.079985 31 C 4.527781 6.848289 6.598244 11.451477 7.747382 32 H 6.812062 8.021245 7.118933 8.895945 7.198817 33 H 5.697766 7.609083 7.193417 11.234939 8.049730 34 H 2.453054 4.195358 3.175593 7.072120 3.772420 35 H 2.120050 4.267303 4.329116 9.790063 5.699089 36 H 3.489713 1.079779 2.208777 6.611397 2.940064 37 H 4.822891 2.753566 2.729224 4.584745 2.161136 38 H 6.859521 5.077132 4.648615 2.675366 3.403675 39 H 6.179925 5.875687 4.633381 2.675760 3.403980 40 H 3.778651 4.023019 2.686505 4.593609 2.150935 41 H 4.904140 7.143551 6.283616 9.740677 6.905713 42 H 7.650928 10.059222 9.629243 13.898597 10.611273 43 H 6.517775 8.773172 8.654885 13.585971 9.854573 44 H 3.356357 5.095714 4.951282 9.788019 6.059526 45 H 2.579434 3.930831 3.509007 8.030015 4.423359 46 H 2.771820 4.805835 4.202449 8.590604 5.102926 47 H 2.697431 4.501064 4.416729 9.468520 5.611712 48 H 3.440356 5.716485 5.412521 10.249760 6.538529 21 22 23 24 25 21 C 0.000000 22 C 1.385601 0.000000 23 C 2.407635 1.399689 0.000000 24 C 2.789237 2.426706 1.399143 0.000000 25 C 2.414395 2.789160 2.407571 1.386120 0.000000 26 C 8.005953 9.042541 8.998225 7.904936 6.702743 27 C 8.679046 9.581335 9.337895 8.132106 7.056915 28 C 10.062244 10.964639 10.698419 9.472487 8.421707 29 C 10.818417 11.820499 11.681151 10.510683 9.378405 30 C 10.293844 11.396468 11.419709 10.343343 9.121442 31 C 8.937346 10.064404 10.147822 9.122087 7.867783 32 H 7.957062 8.390682 8.114917 7.366046 6.877768 33 H 9.046877 10.005229 10.067572 9.182827 8.135383 34 H 5.091810 5.978462 5.818417 4.709334 3.526947 35 H 6.793380 8.061472 8.385727 7.534696 6.162447 36 H 2.942632 4.261979 5.272401 5.281502 4.281304 37 H 1.084398 2.133402 3.385691 3.873399 3.401978 38 H 2.146850 1.083862 2.157578 3.408482 3.872996 39 H 3.873211 3.408591 2.157019 1.083981 2.147638 40 H 3.395687 3.872711 3.390752 2.142444 1.083569 41 H 8.239230 9.026591 8.651214 7.392682 6.419330 42 H 11.896420 12.887357 12.720005 11.529892 10.419539 43 H 11.021432 12.176228 12.282825 11.252797 9.998157 44 H 6.996851 8.149197 8.469553 7.717635 6.493470 45 H 5.341684 6.429144 6.724703 6.024328 4.851572 46 H 6.461663 7.448820 7.319207 6.159543 4.928057 47 H 6.817035 7.974615 8.117515 7.145037 5.828665 48 H 7.844148 8.946295 8.938147 7.824759 6.542672 26 27 28 29 30 26 C 0.000000 27 C 1.393748 0.000000 28 C 2.405792 1.385308 0.000000 29 C 2.825208 2.428901 1.384949 0.000000 30 C 2.443018 2.785968 2.380735 1.390394 0.000000 31 C 1.394882 2.378963 2.720502 2.394065 1.384310 32 H 5.559928 5.492956 6.270489 7.037916 7.091341 33 H 3.049747 3.543390 3.918189 3.899767 3.446008 34 H 3.196774 3.609144 4.993485 5.876983 5.634940 35 H 2.758445 4.040149 4.998684 5.055734 4.099501 36 H 7.296785 8.316136 9.604964 10.031204 9.209424 37 H 8.304615 9.118418 10.487236 11.129030 10.480128 38 H 10.013864 10.597471 11.981655 12.807384 12.337633 39 H 8.132006 8.174742 9.462074 10.593073 10.567355 40 H 5.898324 6.137703 7.480763 8.486359 8.320415 41 H 2.146034 1.081634 2.145996 3.402901 3.867496 42 H 3.908187 3.404873 2.147690 1.083161 2.162226 43 H 3.410123 3.868862 3.377271 2.162207 1.083386 44 H 2.752627 3.992854 4.928404 4.987660 4.058990 45 H 3.461355 4.469144 5.690064 6.121638 5.430968 46 H 3.332392 3.678424 4.770663 5.476108 5.248273 47 H 4.010178 4.743008 5.666733 5.989934 5.425494 48 H 2.668752 3.205890 3.956673 4.270910 3.875577 31 32 33 34 35 31 C 0.000000 32 H 6.400036 0.000000 33 H 2.983926 4.162711 0.000000 34 H 4.434780 5.025116 4.939660 0.000000 35 H 2.823859 7.125636 4.718039 3.490945 0.000000 36 H 7.845947 8.835313 8.537913 5.235586 5.212376 37 H 9.101470 8.414824 9.218530 5.622288 6.806272 38 H 10.990932 9.137155 10.836966 6.999182 8.928243 39 H 9.422567 7.413923 9.463000 4.995959 8.072192 40 H 7.124768 6.524828 7.563169 2.752403 5.623859 41 H 3.367020 5.154837 4.126331 3.169551 4.522639 42 H 3.386795 7.796370 4.661767 6.930398 6.063020 43 H 2.135602 7.883906 3.961900 6.556511 4.572200 44 H 2.821632 5.160998 2.696268 3.633670 2.562679 45 H 4.113837 4.605326 3.796735 2.539843 3.070284 46 H 4.258930 7.389771 6.180091 2.647914 3.061401 47 H 4.432663 8.586441 6.758224 3.889097 2.512493 48 H 3.076732 7.833385 5.640750 3.742926 2.474022 36 37 38 39 40 36 H 0.000000 37 H 2.336600 0.000000 38 H 4.726902 2.457386 0.000000 39 H 6.291864 4.957340 4.303470 0.000000 40 H 4.747487 4.298099 4.956556 2.472113 0.000000 41 H 8.219287 8.790108 10.065038 7.332829 5.455415 42 H 11.095130 12.212100 13.878749 11.571515 9.507790 43 H 9.719436 11.124019 13.085626 11.529204 9.238652 44 H 5.985806 7.000221 8.945392 8.242332 6.075926 45 H 4.836350 5.447357 7.241153 6.598889 4.561276 46 H 5.816696 6.899146 8.475760 6.380799 4.040714 47 H 5.393034 7.007442 8.908437 7.556054 5.157858 48 H 6.714303 8.125851 9.936795 8.085799 5.700248 41 42 43 44 45 41 H 0.000000 42 H 4.287891 0.000000 43 H 4.950474 2.518493 0.000000 44 H 4.475665 5.984608 4.538787 0.000000 45 H 4.538507 7.176803 6.087519 1.771954 0.000000 46 H 3.518046 6.435982 6.082700 4.762080 4.411307 47 H 4.911890 6.909386 6.005914 4.906907 4.853004 48 H 3.563910 5.172143 4.573762 4.424125 4.756246 46 47 48 46 H 0.000000 47 H 1.775962 0.000000 48 H 1.774635 1.771162 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2319119 0.0729733 0.0655470 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.4772112878 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4347550645 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-13308.chk" B after Tr= 0.000027 -0.000004 0.000003 Rot= 1.000000 0.000000 0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 7.11D-15 for 3667. Iteration 1 A*A^-1 deviation from orthogonality is 2.51D-15 for 3647 3506. Iteration 1 A^-1*A deviation from unit magnitude is 7.11D-15 for 3667. Iteration 1 A^-1*A deviation from orthogonality is 2.54D-15 for 3671 3510. Error on total polarization charges = 0.01037 SCF Done: E(RwB97XD) = -1794.99735037 A.U. after 3 cycles NFock= 3 Conv=0.81D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000116 0.000002054 0.000001147 2 9 0.000000500 0.000001916 0.000001244 3 9 -0.000001602 -0.000000604 -0.000000718 4 8 -0.000000559 -0.000000291 -0.000000254 5 7 0.000001674 -0.000000396 0.000000161 6 7 0.000001789 -0.000001367 -0.000000612 7 7 0.000002239 -0.000001164 -0.000000317 8 7 -0.000000599 0.000000478 0.000000057 9 7 -0.000000172 -0.000003198 -0.000002061 10 6 0.000002079 -0.000001771 -0.000000459 11 6 0.000001543 -0.000000534 0.000000045 12 6 0.000000956 0.000000272 0.000000457 13 6 -0.000000113 0.000000351 0.000000313 14 6 -0.000000546 0.000001270 0.000000724 15 6 -0.000001670 0.000001347 0.000000472 16 6 -0.000000118 0.000000928 0.000000728 17 6 0.000000144 0.000001281 0.000000927 18 6 0.000000175 0.000000427 0.000000126 19 6 0.000000061 -0.000002455 -0.000001408 20 6 0.000000007 -0.000000441 -0.000000224 21 6 0.000000464 -0.000000340 -0.000000160 22 6 0.000000438 -0.000001065 -0.000000555 23 6 -0.000000054 -0.000001735 -0.000001315 24 6 -0.000000612 -0.000001701 -0.000001184 25 6 -0.000000666 -0.000000995 -0.000000703 26 6 -0.000000275 0.000000570 0.000000340 27 6 -0.000000911 -0.000000076 -0.000000165 28 6 -0.000001070 0.000000097 -0.000000257 29 6 -0.000000759 0.000000661 0.000000245 30 6 -0.000000342 0.000001382 0.000000863 31 6 -0.000000152 0.000001280 0.000000722 32 1 0.000002284 -0.000002407 -0.000001025 33 1 0.000001745 0.000000032 0.000000398 34 1 -0.000000409 -0.000000322 -0.000000361 35 1 -0.000000242 0.000001798 0.000001054 36 1 0.000000409 0.000001483 0.000001047 37 1 0.000000942 0.000000179 0.000000320 38 1 0.000000891 -0.000001084 -0.000000453 39 1 -0.000001003 -0.000002254 -0.000001635 40 1 -0.000000996 -0.000000975 -0.000000804 41 1 -0.000001124 -0.000000592 -0.000000657 42 1 -0.000001034 0.000000753 0.000000249 43 1 -0.000000094 0.000001927 0.000001175 44 1 0.000001387 0.000000872 0.000000870 45 1 0.000001264 0.000000260 0.000000365 46 1 -0.000002052 0.000000794 0.000000016 47 1 -0.000002006 0.000001886 0.000000736 48 1 -0.000001925 0.000001466 0.000000529 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003198 RMS 0.000001085 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000000820 RMS 0.000000106 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= -1.59D-10 DEPred=-1.99D-10 R= 7.98D-01 Trust test= 7.98D-01 RLast= 1.03D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 ITU= 0 0 -1 0 0 -1 -1 0 0 0 -1 0 0 0 -1 0 0 -1 0 0 ITU= -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 0 0 -1 -1 0 -1 0 -1 ITU= 0 0 -1 0 -1 0 -1 -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 ITU= 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 0 0 -1 0 -1 Eigenvalues --- 0.00000 0.00000 0.00037 0.00167 0.00202 Eigenvalues --- 0.00299 0.00534 0.00609 0.00859 0.01027 Eigenvalues --- 0.01209 0.01348 0.01565 0.01692 0.01750 Eigenvalues --- 0.01791 0.01875 0.01916 0.02017 0.02064 Eigenvalues --- 0.02122 0.02153 0.02193 0.02223 0.02267 Eigenvalues --- 0.02313 0.02375 0.02561 0.02720 0.02864 Eigenvalues --- 0.03008 0.03181 0.03464 0.03727 0.03861 Eigenvalues --- 0.04233 0.04462 0.04781 0.05144 0.05450 Eigenvalues --- 0.05636 0.05716 0.05906 0.06190 0.07246 Eigenvalues --- 0.07882 0.07972 0.08807 0.09547 0.09881 Eigenvalues --- 0.10378 0.10881 0.12572 0.13098 0.13593 Eigenvalues --- 0.13729 0.13932 0.14563 0.14696 0.15218 Eigenvalues --- 0.15525 0.15758 0.15814 0.15974 0.16088 Eigenvalues --- 0.16651 0.16981 0.17670 0.18413 0.19001 Eigenvalues --- 0.19568 0.19955 0.20577 0.21607 0.21894 Eigenvalues --- 0.21988 0.22459 0.22619 0.23325 0.23502 Eigenvalues --- 0.23910 0.24504 0.25164 0.25989 0.27036 Eigenvalues --- 0.27202 0.27564 0.28414 0.29131 0.29884 Eigenvalues --- 0.30366 0.31213 0.31776 0.33090 0.33254 Eigenvalues --- 0.33489 0.33814 0.34405 0.34460 0.34880 Eigenvalues --- 0.35002 0.35213 0.35402 0.35447 0.35524 Eigenvalues --- 0.35632 0.35806 0.36202 0.36310 0.37089 Eigenvalues --- 0.37196 0.37645 0.38082 0.39310 0.40679 Eigenvalues --- 0.41488 0.41867 0.42753 0.43168 0.44203 Eigenvalues --- 0.45235 0.45752 0.46180 0.46871 0.47206 Eigenvalues --- 0.48263 0.48921 0.50283 0.50522 0.51582 Eigenvalues --- 0.53343 0.54641 0.57120 0.58485 0.61421 Eigenvalues --- 0.63152 0.67949 1.23216 Eigenvalue 1 is 9.28D-14 Eigenvector: D75 D73 D65 D63 D67 1 -0.30642 -0.28416 0.23980 0.23202 0.20477 D76 D74 D27 D2 D14 1 -0.19897 -0.17671 0.17194 -0.17168 0.15357 Eigenvalue 2 is 4.18D-06 Eigenvector: D56 D65 D67 D54 D62 1 0.23669 0.23477 0.22734 0.22341 0.22085 D55 D60 D61 D63 D59 1 0.21964 0.20758 0.20381 0.19701 0.18803 En-DIIS/RFO-DIIS IScMMF= 0 using points: 195 194 193 192 191 RFO step: Lambda=-6.19404559D-12. DidBck=T Rises=F RFO-DIIS coefs: 0.53239 0.10208 0.01971 0.05300 0.29283 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 3.27539 0.00000 0.00000 0.00000 0.00000 3.27539 R2 3.24657 0.00000 0.00000 0.00000 0.00000 3.24657 R3 2.55986 0.00000 0.00000 0.00000 0.00000 2.55986 R4 2.54146 0.00000 0.00000 0.00000 0.00000 2.54146 R5 2.65406 0.00000 0.00000 0.00000 0.00001 2.65407 R6 1.84110 0.00000 0.00000 0.00001 0.00001 1.84111 R7 2.55558 0.00000 0.00000 0.00000 0.00000 2.55559 R8 2.54013 0.00000 0.00000 0.00000 0.00000 2.54013 R9 2.73568 0.00000 0.00000 -0.00001 -0.00001 2.73567 R10 2.49454 0.00000 0.00000 0.00000 0.00000 2.49454 R11 2.56897 0.00000 0.00000 0.00000 0.00000 2.56897 R12 2.49730 0.00000 0.00000 0.00000 0.00000 2.49730 R13 2.46222 0.00000 0.00000 0.00000 0.00000 2.46222 R14 2.60716 0.00000 0.00000 0.00000 0.00000 2.60716 R15 2.19181 0.00000 0.00000 0.00000 0.00000 2.19182 R16 2.04249 0.00000 0.00000 0.00000 0.00000 2.04249 R17 2.04181 0.00000 0.00000 0.00000 0.00000 2.04181 R18 2.93579 0.00000 0.00000 -0.00001 -0.00001 2.93578 R19 2.06050 0.00000 0.00000 0.00000 0.00000 2.06050 R20 2.06040 0.00000 0.00000 0.00000 0.00000 2.06040 R21 2.95522 0.00000 0.00000 0.00001 0.00001 2.95523 R22 2.88413 0.00000 0.00000 0.00000 0.00000 2.88413 R23 2.90171 0.00000 0.00000 0.00000 0.00000 2.90171 R24 2.84683 0.00000 0.00000 0.00000 0.00000 2.84683 R25 2.06379 0.00000 0.00000 0.00000 0.00000 2.06379 R26 2.06364 0.00000 0.00000 0.00000 0.00000 2.06364 R27 2.06424 0.00000 0.00000 0.00000 0.00000 2.06424 R28 2.06410 0.00000 0.00000 0.00000 0.00000 2.06411 R29 2.58135 0.00000 0.00000 0.00000 0.00000 2.58135 R30 2.04049 0.00000 0.00000 0.00000 0.00000 2.04049 R31 2.78674 0.00000 0.00000 0.00000 0.00000 2.78673 R32 2.71258 0.00000 0.00000 -0.00001 -0.00001 2.71258 R33 2.64609 0.00000 0.00000 0.00000 0.00000 2.64609 R34 2.64535 0.00000 0.00000 0.00000 0.00000 2.64535 R35 2.61841 0.00000 0.00000 0.00000 0.00000 2.61841 R36 2.04922 0.00000 0.00000 0.00000 0.00000 2.04922 R37 2.64503 0.00000 0.00000 0.00000 0.00000 2.64503 R38 2.04820 0.00000 0.00000 0.00000 0.00000 2.04820 R39 2.64400 0.00000 0.00000 0.00000 0.00000 2.64400 R40 2.61939 0.00000 0.00000 0.00000 0.00000 2.61939 R41 2.04843 0.00000 0.00000 0.00000 0.00000 2.04843 R42 2.04765 0.00000 0.00000 0.00000 0.00000 2.04765 R43 2.63380 0.00000 0.00000 0.00000 0.00000 2.63380 R44 2.63595 0.00000 0.00000 0.00000 0.00000 2.63595 R45 2.61785 0.00000 0.00000 0.00000 0.00000 2.61785 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61717 0.00000 0.00000 0.00000 0.00000 2.61717 R48 2.62746 0.00000 0.00000 0.00000 0.00000 2.62746 R49 2.04688 0.00000 0.00000 0.00000 0.00000 2.04688 R50 2.61597 0.00000 0.00000 0.00000 0.00000 2.61597 R51 2.04730 0.00000 0.00000 0.00000 0.00000 2.04730 A1 1.56332 0.00000 0.00000 0.00000 0.00000 1.56332 A2 1.86063 0.00000 0.00000 0.00000 0.00000 1.86063 A3 1.91280 0.00000 0.00000 0.00000 0.00000 1.91280 A4 2.11298 0.00000 0.00000 0.00000 0.00000 2.11298 A5 2.25553 0.00000 0.00000 0.00000 0.00000 2.25554 A6 1.78838 0.00000 0.00000 0.00000 0.00000 1.78837 A7 1.78572 0.00000 0.00000 0.00000 0.00000 1.78572 A8 1.95767 0.00000 0.00000 0.00000 0.00000 1.95767 A9 2.00894 0.00000 0.00000 0.00000 0.00000 2.00894 A10 2.12277 0.00000 0.00000 0.00000 0.00000 2.12276 A11 2.15146 0.00000 0.00000 0.00000 0.00000 2.15146 A12 1.92894 0.00000 0.00000 0.00000 0.00000 1.92894 A13 2.14437 0.00000 0.00000 0.00000 0.00000 2.14437 A14 2.20985 0.00000 0.00000 0.00000 0.00000 2.20985 A15 1.95449 0.00000 0.00000 0.00000 0.00000 1.95450 A16 1.90065 0.00000 0.00000 0.00000 0.00000 1.90064 A17 1.86028 0.00000 0.00000 0.00000 0.00000 1.86028 A18 1.93134 0.00000 0.00000 0.00000 0.00000 1.93134 A19 1.91787 0.00000 0.00000 0.00000 0.00000 1.91787 A20 1.89709 0.00000 0.00000 0.00000 0.00000 1.89709 A21 1.91354 0.00000 0.00000 -0.00001 -0.00001 1.91353 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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=-1.029165D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992904 7.927683 6.677237 2 9 0 -2.007014 10.812359 2.835662 3 9 0 2.412005 9.469426 -0.000136 4 8 0 1.072996 8.393441 4.471211 5 7 0 1.117255 11.169688 5.084439 6 7 0 2.151758 10.906545 5.914760 7 7 0 2.699661 12.550843 4.462386 8 7 0 -0.511386 7.358184 6.486222 9 7 0 3.789796 4.281887 11.978584 10 6 0 3.071509 11.759316 5.503199 11 6 0 1.464079 12.145301 4.227292 12 6 0 -0.104881 10.396134 5.145309 13 6 0 -0.064481 9.169022 4.193424 14 6 0 -1.365196 8.319442 4.372159 15 6 0 -1.373762 7.104240 3.433532 16 6 0 -1.499384 7.859309 5.800356 17 6 0 -2.209263 7.235666 8.040535 18 6 0 -0.890947 7.007106 7.765328 19 6 0 2.997856 4.744248 11.268425 20 6 0 0.109687 6.428986 8.681395 21 6 0 -0.108395 6.398455 10.064220 22 6 0 0.832826 5.843609 10.916358 23 6 0 2.017519 5.316183 10.389618 24 6 0 2.251291 5.348945 9.010531 25 6 0 1.300605 5.902612 8.167336 26 6 0 0.062454 9.652385 2.751348 27 6 0 1.187969 9.325450 1.997119 28 6 0 1.313236 9.799669 0.701549 29 6 0 0.352922 10.600265 0.105795 30 6 0 -0.775605 10.932592 0.846861 31 6 0 -0.899266 10.457759 2.141295 32 1 0 4.042583 11.816642 5.974304 33 1 0 0.794615 12.524702 3.468804 34 1 0 0.904691 7.946535 5.320418 35 1 0 -2.219795 8.957035 4.135845 36 1 0 -2.757777 7.022051 8.945757 37 1 0 -1.011576 6.825565 10.485836 38 1 0 0.658233 5.825436 11.985910 39 1 0 3.170012 4.940462 8.605431 40 1 0 1.475424 5.924288 7.098182 41 1 0 1.961279 8.705421 2.430122 42 1 0 0.485423 10.953801 -0.909436 43 1 0 -1.558928 11.555877 0.432560 44 1 0 -0.946209 11.045164 4.900708 45 1 0 -0.210280 10.061423 6.177611 46 1 0 -0.494594 6.482317 3.614666 47 1 0 -2.270375 6.502890 3.599931 48 1 0 -1.365028 7.426651 2.389959 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.904185 0.000000 3 F 8.727963 5.419682 0.000000 4 O 4.649197 4.244131 4.789951 0.000000 5 N 5.471838 3.865972 5.515449 2.843510 0.000000 6 N 5.993542 5.175432 6.092539 3.092450 1.352358 7 N 7.660579 5.274595 5.430652 4.464314 2.190559 8 N 2.553184 5.243550 7.421348 2.764470 4.375503 9 N 9.348858 12.642907 13.126257 8.980342 10.105123 10 C 7.268898 5.814110 5.997103 4.048230 2.083777 11 C 6.607211 3.970121 5.092153 3.780066 1.344176 12 C 4.096430 3.020898 5.802509 2.419210 1.447656 13 C 4.035581 2.884009 4.879465 1.404473 2.488588 14 C 2.848911 2.997898 5.891238 2.441325 3.846272 15 C 3.717701 3.809016 5.631715 2.953886 5.045645 16 C 1.733262 4.215164 7.178939 2.944328 4.279947 17 C 1.718011 6.318571 9.539298 4.985353 5.939760 18 C 2.539612 6.326702 8.790617 4.078014 5.342951 19 C 8.191610 11.531790 12.233192 7.951340 9.113979 20 C 3.986078 7.607035 9.482296 4.744755 6.035523 21 C 4.704316 8.679825 10.820099 6.054536 7.004648 22 C 6.078628 9.902061 11.610780 6.935362 7.903119 23 C 6.760624 10.171876 11.196073 6.737149 7.951032 24 C 6.292514 9.279604 9.909405 5.591311 7.112051 25 C 4.975493 7.966976 8.981368 4.462889 6.105732 26 C 5.265209 2.373889 3.622779 2.358827 2.976261 27 C 6.429383 3.622427 2.346917 2.646316 3.596910 28 C 7.599739 4.074806 1.344885 4.030576 4.596204 29 C 7.843539 3.614756 2.351562 4.944233 5.069058 30 C 6.923813 2.342254 3.608201 4.795886 4.647171 31 C 5.599945 1.354619 4.065347 3.685069 3.638035 32 H 8.069461 6.888924 6.622850 4.774519 3.125372 33 H 6.765496 3.343967 4.897368 4.260238 2.133176 34 H 4.127053 4.781735 5.735808 0.974271 3.238763 35 H 2.848849 2.275517 6.230767 3.357467 4.114798 36 H 2.453902 7.229338 10.618158 6.047900 6.865022 37 H 4.432352 8.683926 11.343126 6.555867 7.251097 38 H 6.777333 10.756392 12.649889 7.952193 8.740825 39 H 7.114982 9.724763 9.754070 5.780339 7.444088 40 H 4.914951 7.361365 7.989450 3.627622 5.630068 41 H 6.571666 4.511208 2.587086 2.247759 3.718923 42 H 8.877712 4.500890 2.596519 5.987658 6.030950 43 H 7.363157 2.555094 4.506530 5.765304 5.380621 44 H 4.130824 2.333221 6.146448 3.360549 2.075366 45 H 3.541959 3.867916 6.737314 2.709384 2.045880 46 H 4.208323 4.652260 5.517058 2.615990 5.170080 47 H 3.467261 4.384631 6.609500 3.938457 5.954729 48 H 4.613217 3.474740 4.914414 3.348172 5.237584 6 7 8 9 10 6 N 0.000000 7 N 2.261261 0.000000 8 N 4.473228 6.431986 0.000000 9 N 9.129033 11.227522 7.624291 0.000000 10 C 1.320054 1.359440 5.759638 9.917585 0.000000 11 C 2.203399 1.321513 5.649931 11.283828 2.088242 12 C 2.438236 3.602029 3.345509 9.962238 3.475025 13 C 3.300560 4.376018 2.955636 9.967360 4.273121 14 C 4.630517 5.868216 2.474322 10.036608 5.726809 15 C 5.748331 6.878721 3.182310 10.375256 6.761190 16 C 4.757056 6.436819 1.302950 8.885037 6.015931 17 C 6.083813 8.071666 2.305143 7.760268 7.401894 18 C 5.280935 7.384775 1.379650 6.862048 6.588002 19 C 8.206797 10.361177 6.482045 1.159859 9.080442 20 C 5.645605 7.873063 2.463316 5.387457 6.876462 21 C 6.530635 8.781662 3.726332 4.831205 7.723569 22 C 7.238017 9.493461 4.871031 3.508700 8.325237 23 C 7.162019 9.377510 5.079530 2.595294 8.154872 24 C 6.362438 8.529594 4.247535 3.509267 7.353025 25 C 5.553189 7.738410 2.868475 4.832022 6.673433 26 C 3.993154 4.275929 4.420627 11.308282 4.589799 27 C 4.333204 4.331964 5.187484 11.482016 4.665193 28 C 5.394985 4.861588 6.538543 12.796515 5.476093 29 C 6.088817 5.319006 7.208882 13.881540 6.153543 30 C 5.852668 5.269557 6.681961 13.747365 6.096330 31 C 4.873314 4.766628 5.351281 12.526012 5.363162 32 H 2.099295 2.151368 6.393633 9.637833 1.080838 33 H 3.231558 2.148742 6.123999 12.220126 3.147829 34 H 3.266509 5.015754 1.926274 8.129247 4.389283 35 H 5.106427 6.101076 3.316513 10.930726 6.141688 36 H 6.955556 8.969491 3.347920 7.718630 8.262775 37 H 6.896073 9.101320 4.065806 5.634871 8.114194 38 H 8.056497 10.295724 5.827855 3.491316 9.113746 39 H 6.623496 8.677784 4.887650 3.492280 7.492016 40 H 5.165346 7.235842 2.525464 5.645540 6.256118 41 H 4.126006 4.411641 4.937719 10.681024 4.472437 42 H 7.024852 6.025767 8.283589 14.884031 6.961220 43 H 6.651717 5.946852 7.440753 14.657097 6.869769 44 H 3.262654 3.968824 4.036923 10.875109 4.124932 45 H 2.522409 4.196065 2.737409 9.113449 3.756036 46 H 5.645121 6.910057 3.002209 9.651581 6.643068 47 H 6.656265 7.875456 3.486581 10.576406 7.732280 48 H 6.074674 6.861049 4.184826 11.331527 6.938812 11 12 13 14 15 11 C 0.000000 12 C 2.522693 0.000000 13 C 3.346024 1.553550 0.000000 14 C 4.760566 2.549275 1.563840 0.000000 15 C 5.839152 3.921327 2.560270 1.535516 0.000000 16 C 5.443012 2.968031 2.521216 1.506478 2.487522 17 C 7.220719 4.774863 4.810220 3.917142 4.683996 18 C 6.668200 4.355216 4.256222 3.668887 4.359702 19 C 10.329841 8.891757 8.888879 8.909361 9.277185 20 C 7.372223 5.318666 5.261180 4.931391 5.495149 21 C 8.340782 6.338544 6.491858 6.137532 6.787143 22 C 9.211591 7.410114 7.553898 7.334002 7.902588 23 C 9.215064 7.603503 7.587615 7.528089 7.942611 24 C 8.348025 6.779793 6.569650 6.589182 6.879316 25 C 7.383891 5.594620 5.322112 5.229812 5.568218 26 C 3.218321 2.512412 1.526217 2.538101 3.003521 27 C 3.605755 3.567762 2.533152 3.629259 3.682326 28 C 4.237406 4.702534 3.806444 4.778959 4.684979 29 C 4.539664 5.064381 4.351023 5.133805 5.126155 30 C 4.232512 4.383413 3.849073 4.427629 4.658856 31 C 3.575554 3.107885 2.562995 3.125100 3.625068 32 H 3.131892 4.461673 5.200903 6.636366 7.615710 33 H 1.080477 2.854919 3.538885 4.813009 5.838195 34 H 4.374641 2.655265 1.924548 2.488100 3.075898 35 H 4.872816 2.750070 2.166479 1.092112 2.154499 36 H 8.144671 5.732861 5.869241 4.953816 5.683914 37 H 8.578918 6.487857 6.781093 6.303471 7.067094 38 H 10.039235 8.262411 8.510271 8.263385 8.882990 39 H 8.601629 7.243047 6.914367 7.064433 7.216395 40 H 6.851507 5.129179 4.619224 4.608371 4.789552 41 H 3.912774 3.807856 2.725411 3.871166 3.833159 42 H 5.363153 6.108959 5.433876 6.185458 6.094019 43 H 4.887330 5.066484 4.698356 5.102205 5.371889 44 H 2.733730 1.090368 2.190343 2.807931 4.226854 45 H 3.309044 1.090315 2.180512 2.761881 4.198642 46 H 6.023379 4.220509 2.781788 2.169509 1.092032 47 H 6.795331 4.715390 3.510906 2.171530 1.092348 48 H 5.800457 4.242376 2.824849 2.173981 1.092278 16 17 18 19 20 16 C 0.000000 17 C 2.431308 0.000000 18 C 2.226558 1.365993 0.000000 19 C 7.734892 6.613662 5.702193 0.000000 20 C 3.596571 2.537511 1.474676 4.227598 0.000000 21 C 4.716936 3.034777 2.503548 3.719584 1.400249 22 C 5.972916 4.411630 3.775461 2.453549 2.420879 23 C 6.316440 5.202719 4.266766 1.435435 2.792163 24 C 5.538475 4.939347 3.764795 2.453794 2.421009 25 C 4.155863 3.756632 2.486849 3.720110 1.399861 26 C 3.866642 6.243135 5.748606 10.258996 6.749666 27 C 4.882218 7.240944 6.555062 10.498581 7.364220 28 C 6.137888 8.534801 7.909096 11.834445 8.745741 29 C 6.585736 8.991409 8.551400 12.879943 9.539374 30 C 5.874184 8.214109 7.955371 12.694235 9.079985 31 C 4.527783 6.848286 6.598244 11.451475 7.747381 32 H 6.812059 8.021236 7.118926 8.895950 7.198808 33 H 5.697760 7.609068 7.193407 11.234938 8.049720 34 H 2.453065 4.195364 3.175598 7.072112 3.772420 35 H 2.120046 4.267298 4.329112 9.790054 5.699083 36 H 3.489713 1.079780 2.208776 6.611390 2.940062 37 H 4.822893 2.753567 2.729226 4.584744 2.161137 38 H 6.859521 5.077131 4.648614 2.675368 3.403673 39 H 6.179917 5.875685 4.633377 2.675757 3.403978 40 H 3.778643 4.023016 2.686501 4.593606 2.150935 41 H 4.904139 7.143552 6.283620 9.740687 6.905720 42 H 7.650925 10.059217 9.629243 13.898603 10.611276 43 H 6.517776 8.773167 8.654883 13.585969 9.854571 44 H 3.356344 5.095694 4.951264 9.788003 6.059506 45 H 2.579422 3.930817 3.508989 8.029999 4.423337 46 H 2.771814 4.805824 4.202438 8.590583 5.102915 47 H 2.697438 4.501074 4.416739 9.468520 5.611723 48 H 3.440357 5.716487 5.412519 10.249742 6.538524 21 22 23 24 25 21 C 0.000000 22 C 1.385601 0.000000 23 C 2.407634 1.399689 0.000000 24 C 2.789238 2.426708 1.399144 0.000000 25 C 2.414396 2.789161 2.407572 1.386119 0.000000 26 C 8.005958 9.042546 8.998228 7.904934 6.702742 27 C 8.679054 9.581345 9.337902 8.132108 7.056918 28 C 10.062252 10.964649 10.698427 9.472490 8.421710 29 C 10.818422 11.820506 11.681157 10.510684 9.378406 30 C 10.293847 11.396472 11.419711 10.343341 9.121442 31 C 8.937347 10.064406 10.147821 9.122083 7.867781 32 H 7.957058 8.390683 8.114915 7.366037 6.877760 33 H 9.046870 10.005225 10.067567 9.182817 8.135374 34 H 5.091813 5.978462 5.818413 4.709324 3.526941 35 H 6.793378 8.061469 8.385721 7.534686 6.162438 36 H 2.942628 4.261974 5.272396 5.281499 4.281302 37 H 1.084398 2.133403 3.385691 3.873400 3.401980 38 H 2.146849 1.083861 2.157578 3.408483 3.872997 39 H 3.873211 3.408592 2.157020 1.083981 2.147637 40 H 3.395688 3.872713 3.390753 2.142444 1.083569 41 H 8.239241 9.026604 8.651224 7.392687 6.419335 42 H 11.896425 12.887364 12.720011 11.529893 10.419540 43 H 11.021431 12.176228 12.282824 11.252793 9.998155 44 H 6.996835 8.149183 8.469535 7.717613 6.493448 45 H 5.341671 6.429133 6.724685 6.024302 4.851545 46 H 6.461651 7.448805 7.319191 6.159527 4.928042 47 H 6.817045 7.974623 8.117521 7.145043 5.828672 48 H 7.844145 8.946288 8.938134 7.824743 6.542659 26 27 28 29 30 26 C 0.000000 27 C 1.393748 0.000000 28 C 2.405790 1.385308 0.000000 29 C 2.825208 2.428902 1.384947 0.000000 30 C 2.443019 2.785969 2.380732 1.390393 0.000000 31 C 1.394883 2.378963 2.720499 2.394064 1.384311 32 H 5.559935 5.492982 6.270523 7.037937 7.091343 33 H 3.049755 3.543416 3.918223 3.899792 3.446010 34 H 3.196781 3.609151 4.993492 5.876991 5.634948 35 H 2.758443 4.040141 4.998673 5.055728 4.099503 36 H 7.296784 8.316136 9.604961 10.031201 9.209422 37 H 8.304623 9.118428 10.487245 11.129037 10.480133 38 H 10.013872 10.597484 11.981668 12.807394 12.337639 39 H 8.132000 8.174741 9.462075 10.593072 10.567352 40 H 5.898319 6.137701 7.480762 8.486357 8.320412 41 H 2.146034 1.081635 2.145997 3.402902 3.867498 42 H 3.908187 3.404873 2.147688 1.083161 2.162226 43 H 3.410123 3.868863 3.377269 2.162207 1.083386 44 H 2.752632 3.992864 4.928416 4.987672 4.058997 45 H 3.461354 4.469147 5.690068 6.121642 5.430969 46 H 3.332409 3.678434 4.770673 5.476126 5.248301 47 H 4.010175 4.742994 5.666712 5.989921 5.425494 48 H 2.668746 3.205863 3.956645 4.270900 3.875590 31 32 33 34 35 31 C 0.000000 32 H 6.400030 0.000000 33 H 2.983918 4.162712 0.000000 34 H 4.434787 5.025103 4.939656 0.000000 35 H 2.823863 7.125634 4.718035 3.490951 0.000000 36 H 7.845945 8.835300 8.537896 5.235592 5.212374 37 H 9.101473 8.414826 9.218526 5.622294 6.806272 38 H 10.990936 9.137165 10.836967 6.999185 8.928241 39 H 9.422561 7.413910 9.462988 4.995945 8.072180 40 H 7.124763 6.524817 7.563158 2.752393 5.623846 41 H 3.367020 5.154876 4.126363 3.169558 4.522630 42 H 3.386795 7.796393 4.661793 6.930405 6.063014 43 H 2.135601 7.883898 3.961890 6.556518 4.572203 44 H 2.821633 5.160991 2.696266 3.633660 2.562678 45 H 4.113834 4.605320 3.796735 2.539821 3.070282 46 H 4.258958 7.389782 6.180109 2.647927 3.061401 47 H 4.432668 8.586445 6.758223 3.889116 2.512487 48 H 3.076750 7.833378 5.640753 3.742926 2.474029 36 37 38 39 40 36 H 0.000000 37 H 2.336593 0.000000 38 H 4.726895 2.457385 0.000000 39 H 6.291861 4.957340 4.303471 0.000000 40 H 4.747484 4.298100 4.956557 2.472113 0.000000 41 H 8.219289 8.790122 10.065055 7.332830 5.455414 42 H 11.095126 12.212107 13.878758 11.571515 9.507789 43 H 9.719431 11.124019 13.085628 11.529199 9.238648 44 H 5.985786 7.000210 8.945383 8.242308 6.075901 45 H 4.836336 5.447353 7.241149 6.598858 4.561243 46 H 5.816686 6.899135 8.475743 6.380783 4.040699 47 H 5.393046 7.007452 8.908442 7.556059 5.157863 48 H 6.714308 8.125851 9.936788 8.085779 5.700231 41 42 43 44 45 41 H 0.000000 42 H 4.287891 0.000000 43 H 4.950476 2.518496 0.000000 44 H 4.475676 5.984621 4.538789 0.000000 45 H 4.538511 7.176808 6.087517 1.771953 0.000000 46 H 3.518046 6.436000 6.082731 4.762082 4.411294 47 H 4.911872 6.909372 6.005920 4.906902 4.852997 48 H 3.563872 5.172134 4.573786 4.424128 4.756236 46 47 48 46 H 0.000000 47 H 1.775961 0.000000 48 H 1.774635 1.771163 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2319121 0.0729732 0.0655470 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.4771515680 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4346953555 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-13308.chk" B after Tr= -0.000017 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 6.88D-15 for 3660. Iteration 1 A*A^-1 deviation from orthogonality is 2.95D-15 for 3662 3592. Iteration 1 A^-1*A deviation from unit magnitude is 7.11D-15 for 3660. Iteration 1 A^-1*A deviation from orthogonality is 2.16D-15 for 3662 3592. Error on total polarization charges = 0.01037 SCF Done: E(RwB97XD) = -1794.99735037 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 0.000000016 0.000002915 0.000001812 2 9 0.000001144 0.000001606 0.000001265 3 9 -0.000002073 -0.000000623 -0.000000445 4 8 -0.000002599 -0.000002126 0.000000355 5 7 0.000002544 -0.000000589 0.000002444 6 7 0.000001797 -0.000001385 -0.000002406 7 7 0.000003313 -0.000002023 -0.000000232 8 7 0.000000822 0.000000460 0.000002260 9 7 -0.000001148 -0.000002390 -0.000003329 10 6 0.000003191 -0.000000795 0.000000396 11 6 0.000001141 0.000000394 -0.000000816 12 6 -0.000002095 0.000001161 0.000001503 13 6 0.000000774 -0.000000925 0.000002157 14 6 0.000000326 0.000002427 -0.000000974 15 6 -0.000001344 0.000001754 0.000000544 16 6 -0.000000766 -0.000000054 -0.000000362 17 6 0.000000371 0.000000136 0.000001673 18 6 -0.000000557 0.000001254 -0.000000601 19 6 0.000002189 -0.000003657 0.000001418 20 6 -0.000000511 -0.000001034 -0.000000237 21 6 0.000000032 -0.000000468 -0.000000831 22 6 0.000000766 -0.000001324 -0.000000981 23 6 -0.000000954 -0.000001375 -0.000003477 24 6 -0.000000724 -0.000002034 -0.000000015 25 6 -0.000000486 -0.000000022 -0.000000765 26 6 -0.000000711 0.000000838 0.000000984 27 6 -0.000000863 -0.000000563 -0.000000418 28 6 0.000001078 -0.000000312 -0.000000456 29 6 -0.000000535 0.000001517 -0.000000043 30 6 -0.000001303 0.000001022 0.000002037 31 6 -0.000000723 0.000000824 0.000000273 32 1 0.000001705 -0.000002170 -0.000001303 33 1 0.000001983 -0.000000291 0.000000308 34 1 -0.000000397 0.000001042 -0.000003029 35 1 -0.000000263 0.000001974 0.000000603 36 1 0.000000462 0.000001695 0.000000169 37 1 0.000001307 0.000000277 0.000000241 38 1 0.000001086 -0.000000941 0.000000108 39 1 -0.000000836 -0.000002548 -0.000001647 40 1 -0.000000963 -0.000001041 -0.000000589 41 1 -0.000001313 -0.000000289 -0.000000816 42 1 -0.000001113 0.000000786 0.000000054 43 1 -0.000000077 0.000001811 0.000000982 44 1 0.000001034 0.000000843 0.000000727 45 1 0.000001523 0.000000628 -0.000000091 46 1 -0.000001857 0.000000675 -0.000000090 47 1 -0.000002386 0.000001526 0.000000744 48 1 -0.000002005 0.000001412 0.000000896 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003657 RMS 0.000001404 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000003010 RMS 0.000000534 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= 3.27D-10 DEPred=-1.03D-11 R=-3.17D+01 Trust test=-3.17D+01 RLast= 9.38D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 ITU= 0 0 0 -1 0 0 -1 -1 0 0 0 -1 0 0 0 -1 0 0 -1 0 ITU= 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 0 0 -1 -1 0 -1 0 ITU= -1 0 0 -1 0 -1 0 -1 -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 ITU= -1 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 0 0 -1 0 Eigenvalues --- 0.00000 0.00006 0.00089 0.00170 0.00282 Eigenvalues --- 0.00426 0.00511 0.00652 0.00873 0.01034 Eigenvalues --- 0.01223 0.01313 0.01430 0.01605 0.01665 Eigenvalues --- 0.01727 0.01831 0.01895 0.02039 0.02111 Eigenvalues --- 0.02120 0.02149 0.02209 0.02219 0.02267 Eigenvalues --- 0.02274 0.02408 0.02471 0.02758 0.02797 Eigenvalues --- 0.02869 0.03119 0.03515 0.03614 0.04025 Eigenvalues --- 0.04245 0.04487 0.04871 0.05044 0.05262 Eigenvalues --- 0.05345 0.05504 0.05612 0.06087 0.06538 Eigenvalues --- 0.07069 0.07855 0.08013 0.08688 0.08900 Eigenvalues --- 0.10009 0.11030 0.11811 0.12869 0.13307 Eigenvalues --- 0.13739 0.13841 0.13931 0.14800 0.14964 Eigenvalues --- 0.15079 0.15610 0.15811 0.15820 0.16009 Eigenvalues --- 0.16404 0.16633 0.16791 0.17758 0.18487 Eigenvalues --- 0.18723 0.19869 0.19979 0.20986 0.21700 Eigenvalues --- 0.22008 0.22168 0.22688 0.22830 0.23154 Eigenvalues --- 0.23899 0.24371 0.24821 0.25357 0.25824 Eigenvalues --- 0.26542 0.27387 0.27776 0.28750 0.29163 Eigenvalues --- 0.30216 0.31290 0.31918 0.32768 0.32868 Eigenvalues --- 0.33498 0.33588 0.34020 0.34333 0.34551 Eigenvalues --- 0.34798 0.34839 0.35334 0.35419 0.35444 Eigenvalues --- 0.35485 0.35553 0.35693 0.35897 0.36246 Eigenvalues --- 0.36613 0.36642 0.37328 0.38282 0.38921 Eigenvalues --- 0.40137 0.40753 0.40961 0.42101 0.42628 Eigenvalues --- 0.43438 0.44324 0.45364 0.45985 0.47275 Eigenvalues --- 0.47550 0.48380 0.48719 0.49207 0.49887 Eigenvalues --- 0.50385 0.51493 0.52266 0.53006 0.58302 Eigenvalues --- 0.59731 0.64332 1.23092 Eigenvalue 1 is 3.26D-12 Eigenvector: D75 D73 D119 D116 D9 1 0.27316 0.27196 0.21029 -0.17610 0.16558 D76 D74 D27 A85 D2 1 0.16035 0.15915 -0.15532 -0.14901 0.14657 Eigenvalue 2 is 5.78D-05 Eigenvector: D41 D44 D71 D73 D40 1 -0.21829 -0.20015 0.19220 -0.19102 -0.18686 D74 D4 D39 D62 D43 1 -0.17764 -0.17488 -0.17292 0.17158 -0.16872 En-DIIS/RFO-DIIS IScMMF= 0 using points: 196 195 194 193 192 RFO step: Lambda=-1.36998054D-10. DidBck=T Rises=F RFO-DIIS coefs: 0.00932 0.36873 0.21594 -0.06294 0.46895 Iteration 1 RMS(Cart)= 0.00012173 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 3.27539 0.00000 0.00000 0.00000 0.00000 3.27539 R2 3.24657 0.00000 0.00000 0.00000 0.00000 3.24657 R3 2.55986 0.00000 0.00000 0.00000 -0.00001 2.55985 R4 2.54146 0.00000 0.00000 0.00000 -0.00001 2.54146 R5 2.65407 0.00000 0.00000 -0.00001 -0.00002 2.65405 R6 1.84111 0.00000 -0.00001 -0.00002 -0.00002 1.84108 R7 2.55559 0.00000 0.00000 0.00000 0.00000 2.55559 R8 2.54013 0.00000 0.00000 0.00000 0.00000 2.54013 R9 2.73567 0.00000 0.00001 -0.00003 -0.00002 2.73566 R10 2.49454 0.00000 0.00000 -0.00001 -0.00001 2.49453 R11 2.56897 0.00000 0.00000 0.00001 0.00001 2.56898 R12 2.49730 0.00000 0.00000 -0.00002 -0.00001 2.49728 R13 2.46222 0.00000 0.00000 0.00002 0.00002 2.46224 R14 2.60716 0.00000 0.00000 -0.00002 -0.00003 2.60713 R15 2.19182 0.00000 0.00000 -0.00001 -0.00001 2.19181 R16 2.04249 0.00000 0.00000 -0.00001 -0.00001 2.04248 R17 2.04181 0.00000 0.00000 0.00000 0.00000 2.04181 R18 2.93578 0.00000 0.00001 -0.00003 -0.00002 2.93576 R19 2.06050 0.00000 0.00000 -0.00001 -0.00001 2.06049 R20 2.06040 0.00000 0.00000 0.00000 0.00000 2.06040 R21 2.95523 0.00000 0.00000 0.00002 0.00002 2.95525 R22 2.88413 0.00000 0.00000 0.00002 0.00002 2.88415 R23 2.90171 0.00000 0.00000 -0.00002 -0.00001 2.90169 R24 2.84683 0.00000 0.00000 0.00001 0.00001 2.84684 R25 2.06379 0.00000 0.00000 0.00001 0.00001 2.06380 R26 2.06364 0.00000 0.00000 0.00000 0.00000 2.06364 R27 2.06424 0.00000 0.00000 0.00000 0.00000 2.06424 R28 2.06411 0.00000 0.00000 0.00001 0.00001 2.06411 R29 2.58135 0.00000 0.00000 -0.00001 -0.00001 2.58135 R30 2.04049 0.00000 0.00000 0.00000 0.00000 2.04049 R31 2.78673 0.00000 0.00000 -0.00001 -0.00001 2.78672 R32 2.71258 0.00000 0.00000 0.00000 0.00001 2.71259 R33 2.64609 0.00000 0.00000 0.00000 0.00000 2.64609 R34 2.64535 0.00000 0.00000 0.00002 0.00002 2.64537 R35 2.61841 0.00000 0.00000 -0.00001 -0.00001 2.61840 R36 2.04922 0.00000 0.00000 0.00000 0.00000 2.04922 R37 2.64503 0.00000 0.00000 0.00000 0.00000 2.64503 R38 2.04820 0.00000 0.00000 0.00001 0.00002 2.04822 R39 2.64400 0.00000 0.00000 0.00000 0.00000 2.64400 R40 2.61939 0.00000 0.00000 -0.00001 -0.00001 2.61938 R41 2.04843 0.00000 0.00000 0.00001 0.00001 2.04844 R42 2.04765 0.00000 0.00000 0.00000 0.00000 2.04764 R43 2.63380 0.00000 0.00000 0.00001 0.00001 2.63381 R44 2.63595 0.00000 0.00000 0.00001 0.00001 2.63596 R45 2.61785 0.00000 0.00000 0.00000 0.00000 2.61785 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61717 0.00000 0.00000 0.00002 0.00002 2.61719 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 2.61597 0.00000 0.00000 -0.00001 -0.00001 2.61596 R51 2.04730 0.00000 0.00000 0.00000 0.00000 2.04730 A1 1.56332 0.00000 0.00000 0.00000 0.00000 1.56333 A2 1.86063 0.00000 0.00000 0.00001 0.00001 1.86065 A3 1.91280 0.00000 0.00000 -0.00001 -0.00001 1.91278 A4 2.11298 0.00000 0.00000 0.00001 0.00001 2.11299 A5 2.25554 0.00000 0.00000 0.00000 0.00000 2.25554 A6 1.78837 0.00000 0.00000 0.00002 0.00002 1.78839 A7 1.78572 0.00000 0.00000 0.00001 0.00001 1.78573 A8 1.95767 0.00000 0.00000 -0.00001 -0.00001 1.95765 A9 2.00894 0.00000 0.00000 -0.00002 -0.00002 2.00892 A10 2.12276 0.00000 0.00000 0.00002 0.00003 2.12279 A11 2.15146 0.00000 0.00000 0.00000 -0.00001 2.15146 A12 1.92894 0.00000 0.00000 0.00001 0.00001 1.92894 A13 2.14437 0.00000 0.00000 -0.00002 -0.00002 2.14435 A14 2.20985 0.00000 0.00000 0.00001 0.00001 2.20986 A15 1.95450 0.00000 0.00000 0.00000 0.00000 1.95449 A16 1.90064 0.00000 0.00000 0.00001 0.00001 1.90066 A17 1.86028 0.00000 0.00000 -0.00001 -0.00001 1.86027 A18 1.93134 0.00000 0.00000 -0.00001 -0.00001 1.93133 A19 1.91787 0.00000 0.00000 0.00002 0.00002 1.91789 A20 1.89709 0.00000 0.00000 -0.00001 -0.00001 1.89708 A21 1.91353 0.00000 0.00001 0.00003 0.00004 1.91357 A22 1.92945 0.00000 0.00000 0.00000 -0.00001 1.92945 A23 1.86964 0.00000 0.00000 -0.00004 -0.00005 1.86959 A24 1.91501 0.00000 0.00000 -0.00003 -0.00003 1.91498 A25 1.90810 0.00000 0.00000 0.00004 0.00003 1.90813 A26 1.92754 0.00000 0.00000 0.00000 0.00000 1.92754 A27 1.94412 0.00000 0.00000 -0.00001 0.00000 1.94412 A28 1.92663 0.00000 0.00000 0.00001 0.00000 1.92664 A29 1.88489 0.00000 0.00000 -0.00003 -0.00003 1.88487 A30 1.91484 0.00000 0.00000 0.00001 0.00001 1.91485 A31 1.90223 0.00000 0.00000 0.00000 0.00000 1.90222 A32 1.88994 0.00000 0.00000 0.00002 0.00002 1.88996 A33 1.92285 0.00000 0.00000 0.00001 0.00001 1.92286 A34 1.92531 0.00000 0.00000 -0.00004 -0.00003 1.92528 A35 1.92877 0.00000 0.00000 0.00002 0.00003 1.92880 A36 1.89867 0.00000 0.00000 0.00000 0.00000 1.89867 A37 1.89667 0.00000 0.00000 -0.00001 -0.00001 1.89666 A38 1.89083 0.00000 0.00000 0.00001 0.00001 1.89084 A39 1.98478 0.00000 0.00000 0.00000 0.00000 1.98477 A40 2.14639 0.00000 0.00000 0.00002 0.00002 2.14640 A41 2.15193 0.00000 0.00000 -0.00002 -0.00001 2.15192 A42 1.92595 0.00000 0.00000 -0.00001 -0.00001 1.92594 A43 2.10974 0.00000 0.00000 0.00001 0.00001 2.10974 A44 2.24728 0.00000 0.00001 0.00000 0.00001 2.24729 A45 1.99295 0.00000 0.00000 0.00002 0.00002 1.99297 A46 2.08175 0.00000 0.00000 -0.00002 -0.00002 2.08174 A47 2.20844 0.00000 0.00000 -0.00001 -0.00001 2.20843 A48 2.11336 0.00000 0.00000 -0.00002 -0.00002 2.11334 A49 2.09043 0.00000 0.00000 0.00001 0.00001 2.09044 A50 2.07939 0.00000 0.00000 0.00001 0.00001 2.07940 A51 2.10630 0.00000 0.00000 -0.00001 -0.00001 2.10630 A52 2.10029 0.00000 0.00000 0.00001 0.00001 2.10029 A53 2.07645 0.00000 0.00000 0.00000 0.00000 2.07645 A54 2.08794 0.00000 0.00000 0.00000 0.00000 2.08794 A55 2.09921 0.00000 0.00000 -0.00001 -0.00001 2.09920 A56 2.09599 0.00000 0.00000 0.00001 0.00001 2.09600 A57 2.09185 0.00000 0.00000 -0.00002 -0.00002 2.09183 A58 2.09286 0.00000 0.00000 0.00001 0.00002 2.09287 A59 2.09847 0.00000 0.00000 0.00001 0.00001 2.09848 A60 2.08788 0.00000 0.00000 0.00000 0.00000 2.08788 A61 2.09572 0.00000 0.00000 0.00001 0.00001 2.09573 A62 2.09958 0.00000 0.00000 -0.00001 -0.00001 2.09957 A63 2.10633 0.00000 0.00000 -0.00001 -0.00001 2.10632 A64 2.08526 0.00000 0.00000 0.00000 0.00001 2.08527 A65 2.09158 0.00000 0.00000 0.00001 0.00000 2.09158 A66 2.09924 0.00000 0.00000 0.00000 0.00000 2.09924 A67 2.13976 0.00000 0.00000 0.00000 0.00000 2.13975 A68 2.04377 0.00000 0.00000 0.00000 0.00001 2.04378 A69 2.09303 0.00000 0.00000 0.00000 0.00000 2.09303 A70 2.08884 0.00000 0.00000 -0.00001 -0.00001 2.08883 A71 2.10130 0.00000 0.00000 0.00001 0.00001 2.10131 A72 2.06890 0.00000 0.00000 0.00001 0.00001 2.06892 A73 2.07603 0.00000 0.00000 -0.00001 -0.00001 2.07602 A74 2.13825 0.00000 0.00000 0.00000 -0.00001 2.13824 A75 2.06201 0.00000 0.00000 0.00000 0.00000 2.06201 A76 2.10255 0.00000 0.00000 0.00000 0.00000 2.10254 A77 2.11863 0.00000 0.00000 0.00000 0.00000 2.11863 A78 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-3.08132 0.00000 0.00001 -0.00002 -0.00001 -3.08133 D13 0.06781 0.00000 0.00000 0.00001 0.00002 0.06782 D14 -1.58268 0.00000 0.00001 0.00000 0.00001 -1.58267 D15 2.55887 0.00000 0.00002 0.00000 0.00002 2.55889 D16 0.51517 0.00000 0.00001 0.00002 0.00003 0.51520 D17 1.48592 0.00000 0.00000 0.00004 0.00005 1.48596 D18 -0.65571 0.00000 0.00000 0.00005 0.00005 -0.65566 D19 -2.69942 0.00000 0.00000 0.00006 0.00006 -2.69936 D20 -0.00261 0.00000 -0.00001 -0.00001 -0.00002 -0.00263 D21 3.13200 0.00000 -0.00001 0.00002 0.00002 3.13202 D22 -0.00086 0.00000 0.00001 0.00002 0.00003 -0.00083 D23 -3.13535 0.00000 0.00000 -0.00001 -0.00001 -3.13535 D24 0.00412 0.00000 0.00000 -0.00003 -0.00003 0.00410 D25 3.13783 0.00000 0.00000 -0.00006 -0.00006 3.13778 D26 -0.00854 0.00000 0.00001 0.00002 0.00003 -0.00851 D27 -3.13584 0.00000 0.00000 -0.00004 -0.00003 -3.13587 D28 0.01516 0.00000 0.00000 0.00003 0.00002 0.01518 D29 -3.13629 0.00000 0.00000 -0.00008 -0.00008 -3.13638 D30 0.95264 0.00000 0.00000 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1.36141 D67 0.30966 0.00000 -0.00001 -0.00006 -0.00007 0.30958 D68 -2.84753 0.00000 0.00000 -0.00001 -0.00001 -2.84754 D69 -0.01465 0.00000 0.00000 -0.00006 -0.00007 -0.01472 D70 3.13764 0.00000 -0.00001 0.00006 0.00005 3.13769 D71 3.10445 0.00000 0.00000 -0.00009 -0.00009 3.10435 D72 -0.02645 0.00000 0.00000 0.00002 0.00002 -0.02642 D73 2.83199 0.00000 -0.00001 0.00020 0.00018 2.83217 D74 -0.30740 0.00000 0.00000 0.00015 0.00015 -0.30725 D75 -0.32080 0.00000 -0.00001 0.00007 0.00006 -0.32074 D76 2.82300 0.00000 0.00000 0.00003 0.00003 2.82303 D77 3.13258 0.00000 0.00001 -0.00005 -0.00004 3.13254 D78 -0.02754 0.00000 0.00000 0.00001 0.00002 -0.02753 D79 -0.01121 0.00000 0.00000 0.00000 -0.00001 -0.01121 D80 3.11186 0.00000 -0.00001 0.00006 0.00005 3.11191 D81 -3.13623 0.00000 0.00000 0.00002 0.00002 -3.13621 D82 -0.00114 0.00000 -0.00001 0.00004 0.00003 -0.00111 D83 0.00753 0.00000 0.00001 -0.00002 -0.00001 0.00751 D84 -3.14057 0.00000 0.00000 0.00000 0.00000 -3.14057 D85 0.00728 0.00000 0.00000 0.00004 0.00004 0.00732 D86 3.13922 0.00000 -0.00001 0.00001 0.00000 3.13922 D87 -3.11603 0.00000 0.00000 -0.00002 -0.00002 -3.11605 D88 0.01590 0.00000 0.00000 -0.00005 -0.00005 0.01585 D89 3.13798 0.00000 0.00000 -0.00011 -0.00011 3.13787 D90 0.00040 0.00000 0.00000 -0.00005 -0.00005 0.00035 D91 0.00603 0.00000 0.00000 -0.00008 -0.00008 0.00595 D92 -3.13155 0.00000 0.00001 -0.00002 -0.00001 -3.13157 D93 3.14159 0.00000 0.00001 0.00008 0.00009 -3.14151 D94 0.00316 0.00000 0.00001 0.00008 0.00009 0.00325 D95 -0.00402 0.00000 0.00000 0.00002 0.00003 -0.00399 D96 3.14074 0.00000 0.00000 0.00002 0.00002 3.14076 D97 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 D98 -3.13507 0.00000 0.00000 -0.00001 -0.00001 -3.13508 D99 3.13841 0.00000 -0.00001 0.00001 0.00001 3.13842 D100 0.00335 0.00000 0.00000 -0.00001 -0.00001 0.00334 D101 -3.10966 0.00000 0.00000 0.00004 0.00004 -3.10962 D102 0.02720 0.00000 0.00000 0.00002 0.00002 0.02722 D103 0.00175 0.00000 0.00001 0.00002 0.00003 0.00178 D104 3.13861 0.00000 0.00000 0.00001 0.00001 3.13861 D105 -0.02215 0.00000 0.00001 -0.00001 0.00000 -0.02215 D106 3.10872 0.00000 0.00000 -0.00002 -0.00002 3.10870 D107 -3.13280 0.00000 0.00000 0.00000 0.00001 -3.13279 D108 -0.00193 0.00000 0.00000 0.00000 -0.00001 -0.00194 D109 3.13917 0.00000 0.00000 0.00001 0.00001 3.13918 D110 -0.00043 0.00000 -0.00001 -0.00002 -0.00002 -0.00045 D111 0.00235 0.00000 0.00001 0.00003 0.00003 0.00238 D112 -3.13725 0.00000 0.00000 0.00000 0.00000 -3.13725 D113 -3.14042 0.00000 -0.00001 -0.00004 -0.00004 -3.14046 D114 0.00062 0.00000 0.00000 -0.00003 -0.00003 0.00059 D115 -0.00083 0.00000 0.00000 -0.00001 -0.00001 -0.00084 D116 3.14021 0.00000 0.00001 0.00000 0.00001 3.14022 D117 0.00068 0.00000 0.00001 0.00002 0.00003 0.00071 D118 3.14116 0.00000 0.00000 -0.00001 0.00000 3.14115 D119 -3.14035 0.00000 0.00000 0.00002 0.00002 -3.14034 D120 0.00012 0.00000 0.00000 -0.00001 -0.00002 0.00011 D121 3.13177 0.00000 -0.00001 -0.00003 -0.00004 3.13174 D122 0.00072 0.00000 0.00000 -0.00002 -0.00002 0.00070 D123 -0.00872 0.00000 -0.00001 0.00000 -0.00001 -0.00873 D124 -3.13978 0.00000 0.00000 0.00001 0.00001 -3.13977 Item Value Threshold Converged? Maximum Force 0.000003 0.000002 NO RMS Force 0.000001 0.000001 YES Maximum Displacement 0.000456 0.000006 NO RMS Displacement 0.000122 0.000004 NO Predicted change in Energy=-2.467287D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992855 7.927799 6.677255 2 9 0 -2.006974 10.812457 2.835730 3 9 0 2.411858 9.469422 -0.000324 4 8 0 1.073036 8.393390 4.471016 5 7 0 1.117272 11.169576 5.084484 6 7 0 2.151786 10.906386 5.914778 7 7 0 2.699664 12.550793 4.462538 8 7 0 -0.511351 7.358218 6.486236 9 7 0 3.789819 4.282051 11.978614 10 6 0 3.071529 11.759203 5.503306 11 6 0 1.464089 12.145268 4.227422 12 6 0 -0.104860 10.396029 5.145303 13 6 0 -0.064454 9.168980 4.193356 14 6 0 -1.365157 8.319368 4.372117 15 6 0 -1.373677 7.104132 3.433546 16 6 0 -1.499362 7.859306 5.800341 17 6 0 -2.209222 7.235806 8.040571 18 6 0 -0.890910 7.007247 7.765357 19 6 0 2.997790 4.744304 11.268492 20 6 0 0.109706 6.429090 8.681412 21 6 0 -0.108449 6.398464 10.064224 22 6 0 0.832726 5.843546 10.916361 23 6 0 2.017455 5.316185 10.389641 24 6 0 2.251293 5.349031 9.010568 25 6 0 1.300650 5.902743 8.167363 26 6 0 0.062434 9.652379 2.751277 27 6 0 1.187904 9.325413 1.996987 28 6 0 1.313152 9.799698 0.701440 29 6 0 0.352844 10.600374 0.105761 30 6 0 -0.775654 10.932701 0.846881 31 6 0 -0.899282 10.457823 2.141296 32 1 0 4.042607 11.816507 5.974395 33 1 0 0.794597 12.524742 3.468996 34 1 0 0.904785 7.946400 5.320176 35 1 0 -2.219754 8.956946 4.135737 36 1 0 -2.757738 7.022185 8.945789 37 1 0 -1.011668 6.825510 10.485824 38 1 0 0.658071 5.825301 11.985910 39 1 0 3.170036 4.940576 8.605472 40 1 0 1.475521 5.924495 7.098221 41 1 0 1.961192 8.705327 2.429940 42 1 0 0.485326 10.953958 -0.909457 43 1 0 -1.558959 11.556044 0.432635 44 1 0 -0.946189 11.045063 4.900729 45 1 0 -0.210265 10.061283 6.177592 46 1 0 -0.494477 6.482254 3.614683 47 1 0 -2.270260 6.502760 3.600022 48 1 0 -1.364989 7.426475 2.389947 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.904134 0.000000 3 F 8.727977 5.419688 0.000000 4 O 4.649273 4.244115 4.789903 0.000000 5 N 5.471671 3.865921 5.515591 2.843502 0.000000 6 N 5.993387 5.175389 6.092695 3.092458 1.352359 7 N 7.660406 5.274539 5.430913 4.464301 2.190558 8 N 2.553189 5.243554 7.421441 2.764594 4.375360 9 N 9.348827 12.642838 13.126406 8.980425 10.104926 10 C 7.268739 5.814076 5.997349 4.048245 2.083792 11 C 6.607047 3.970072 5.092372 3.780059 1.344177 12 C 4.096285 3.020857 5.802580 2.419228 1.447646 13 C 4.035569 2.884016 4.879481 1.404464 2.488567 14 C 2.848927 2.997984 5.891240 2.441321 3.846246 15 C 3.717770 3.809216 5.631725 2.953801 5.045617 16 C 1.733260 4.215174 7.178985 2.944416 4.279849 17 C 1.718013 6.318521 9.539361 4.985473 5.939575 18 C 2.539598 6.326646 8.790698 4.078132 5.342738 19 C 8.191577 11.531766 12.233408 7.951489 9.113858 20 C 3.986059 7.606987 9.482408 4.744883 6.035337 21 C 4.704278 8.679796 10.820251 6.054718 7.004549 22 C 6.078586 9.902049 11.610970 6.935555 7.903059 23 C 6.760588 10.171854 11.196263 6.737302 7.950925 24 C 6.292495 9.279574 9.909570 5.591417 7.111883 25 C 4.975486 7.966930 8.981485 4.462971 6.105513 26 C 5.265194 2.373892 3.622785 2.358786 2.976310 27 C 6.429384 3.622435 2.346923 2.646259 3.597022 28 C 7.599742 4.074815 1.344882 4.030517 4.596305 29 C 7.843526 3.614755 2.351562 4.944180 5.069125 30 C 6.923776 2.342249 3.608208 4.795843 4.647210 31 C 5.599910 1.354617 4.065356 3.685040 3.638054 32 H 8.069312 6.888887 6.623097 4.774539 3.125387 33 H 6.765323 3.343912 4.897621 4.260240 2.133166 34 H 4.127179 4.781746 5.735729 0.974259 3.238759 35 H 2.848884 2.275569 6.230686 3.357451 4.114801 36 H 2.453908 7.229290 10.618221 6.048027 6.864855 37 H 4.432307 8.683912 11.343284 6.556078 7.251053 38 H 6.777284 10.756392 12.650105 7.952415 8.740812 39 H 7.114967 9.724729 9.754230 5.780403 7.443899 40 H 4.914960 7.361303 7.989529 3.627622 5.629774 41 H 6.571668 4.511209 2.587107 2.247692 3.719049 42 H 8.877701 4.500890 2.596516 5.987604 6.031018 43 H 7.363117 2.555094 4.506531 5.765266 5.380638 44 H 4.130645 2.333151 6.146498 3.360550 2.075365 45 H 3.541783 3.867876 6.737393 2.709452 2.045862 46 H 4.208426 4.652427 5.517085 2.615884 5.170013 47 H 3.467311 4.384855 6.609523 3.938368 5.954676 48 H 4.613273 3.475018 4.914427 3.348096 5.237648 6 7 8 9 10 6 N 0.000000 7 N 2.261249 0.000000 8 N 4.473071 6.431859 0.000000 9 N 9.128804 11.227285 7.624243 0.000000 10 C 1.320051 1.359446 5.759501 9.917327 0.000000 11 C 2.203389 1.321505 5.649819 11.283624 2.088249 12 C 2.438239 3.602018 3.345390 9.962098 3.475033 13 C 3.300544 4.376010 2.955652 9.967334 4.273126 14 C 4.630481 5.868212 2.474327 10.036558 5.726800 15 C 5.748264 6.878739 3.182308 10.375164 6.761172 16 C 4.756961 6.436737 1.302961 8.885001 6.015852 17 C 6.083629 8.071466 2.305148 7.760241 7.401700 18 C 5.280712 7.384561 1.379636 6.862030 6.587783 19 C 8.206657 10.361040 6.482020 1.159854 9.080288 20 C 5.645400 7.872867 2.463288 5.387444 6.876254 21 C 6.530537 8.781545 3.726319 4.831209 7.723455 22 C 7.237962 9.493390 4.871014 3.508710 8.325167 23 C 7.161898 9.377394 5.079501 2.595292 8.154743 24 C 6.362233 8.529419 4.247504 3.509246 7.352822 25 C 5.552928 7.738186 2.868439 4.832002 6.673180 26 C 3.993202 4.276003 4.420670 11.308296 4.589882 27 C 4.333317 4.332140 5.187551 11.482088 4.665367 28 C 5.395087 4.861769 6.538617 12.796600 5.476264 29 C 6.088885 5.319136 7.208944 13.881594 6.153667 30 C 5.852707 5.269633 6.681999 13.747369 6.096409 31 C 4.873335 4.766666 5.351313 12.525999 5.363211 32 H 2.099304 2.151367 6.393501 9.637561 1.080834 33 H 3.231546 2.148741 6.123905 12.219939 3.147838 34 H 3.266508 5.015732 1.926421 8.129309 4.389280 35 H 5.106433 6.101082 3.316537 10.930706 6.141706 36 H 6.955392 8.969297 3.347921 7.718605 8.262590 37 H 6.896046 9.101254 4.065808 5.634881 8.114143 38 H 8.056503 10.295701 5.827846 3.491349 9.113733 39 H 6.623258 8.677589 4.887614 3.492259 7.491783 40 H 5.164989 7.235550 2.525420 5.645515 6.255783 41 H 4.126146 4.411848 4.937784 10.681125 4.472648 42 H 7.024923 6.025903 8.283658 14.884099 6.961350 43 H 6.651735 5.946891 7.440787 14.657081 6.869817 44 H 3.262664 3.968813 4.036799 10.874951 4.124942 45 H 2.522411 4.196041 2.737239 9.113290 3.756030 46 H 5.645006 6.910033 3.002236 9.651499 6.643003 47 H 6.656163 7.875454 3.486517 10.576243 7.732230 48 H 6.074695 6.861171 4.184847 11.331460 6.938892 11 12 13 14 15 11 C 0.000000 12 C 2.522685 0.000000 13 C 3.346026 1.553539 0.000000 14 C 4.760576 2.549252 1.563850 0.000000 15 C 5.839196 3.921300 2.560269 1.535509 0.000000 16 C 5.442939 2.967941 2.521232 1.506483 2.487530 17 C 7.220535 4.774717 4.810224 3.917155 4.684032 18 C 6.668003 4.355043 4.256209 3.668876 4.359706 19 C 10.329722 8.891675 8.888906 8.909342 9.277117 20 C 7.372047 5.318526 5.261177 4.931369 5.495108 21 C 8.340676 6.338480 6.491902 6.137529 6.787095 22 C 9.211526 7.410080 7.553955 7.333997 7.902519 23 C 9.214962 7.603429 7.587643 7.528065 7.942531 24 C 8.347875 6.779670 6.569645 6.589146 6.879242 25 C 7.383695 5.594455 5.322081 5.229770 5.568158 26 C 3.218406 2.512441 1.526226 2.538121 3.003576 27 C 3.605926 3.567822 2.533162 3.629255 3.682321 28 C 4.237574 4.702583 3.806453 4.778974 4.685033 29 C 4.539786 5.064409 4.351030 5.133840 5.126279 30 C 4.232591 4.383424 3.849079 4.427676 4.659013 31 C 3.575600 3.107890 2.563007 3.125155 3.625218 32 H 3.131892 4.461685 5.200908 6.636353 7.615676 33 H 1.080478 2.854898 3.538898 4.813038 5.838294 34 H 4.374634 2.655305 1.924539 2.488083 3.075741 35 H 4.872833 2.750083 2.166471 1.092116 2.154492 36 H 8.144494 5.732738 5.869253 4.953831 5.683939 37 H 8.578857 6.487841 6.781167 6.303489 7.067058 38 H 10.039211 8.262416 8.510354 8.263393 8.882924 39 H 8.601462 7.242906 6.914340 7.064383 7.216310 40 H 6.851250 5.128949 4.619140 4.608309 4.789501 41 H 3.912959 3.807918 2.725408 3.871126 3.833067 42 H 5.363276 6.108987 5.433885 6.185498 6.094155 43 H 4.887373 5.066485 4.698365 5.102269 5.372086 44 H 2.733721 1.090365 2.190324 2.807914 4.226856 45 H 3.309020 1.090315 2.180518 2.761844 4.198578 46 H 6.023384 4.220455 2.781777 2.169512 1.092033 47 H 6.795358 4.715336 3.510891 2.171499 1.092348 48 H 5.800604 4.242424 2.824890 2.173996 1.092282 16 17 18 19 20 16 C 0.000000 17 C 2.431313 0.000000 18 C 2.226546 1.365990 0.000000 19 C 7.734875 6.613624 5.702180 0.000000 20 C 3.596552 2.537497 1.474671 4.227590 0.000000 21 C 4.716926 3.034726 2.503528 3.719573 1.400249 22 C 5.972904 4.411576 3.775440 2.453534 2.420871 23 C 6.316418 5.202679 4.266749 1.435438 2.792152 24 C 5.538452 4.939333 3.764794 2.453808 2.421006 25 C 4.155839 3.756639 2.486860 3.720117 1.399870 26 C 3.866666 6.243146 5.748616 10.259067 6.749691 27 C 4.882251 7.240983 6.555109 10.498717 7.364289 28 C 6.137928 8.534841 7.909147 11.834594 8.745813 29 C 6.585770 8.991425 8.551427 12.880057 9.539420 30 C 5.874204 8.214093 7.955362 12.694294 9.079992 31 C 4.527803 6.848269 6.598228 11.451514 7.747378 32 H 6.811986 8.021051 7.118716 8.895795 7.198606 33 H 5.697694 7.608881 7.193219 11.234830 8.049555 34 H 2.453175 4.195537 3.175758 7.072238 3.772571 35 H 2.120067 4.267337 4.329122 9.790062 5.699088 36 H 3.489717 1.079780 2.208776 6.611338 2.940050 37 H 4.822896 2.753496 2.729203 4.584729 2.161141 38 H 6.859515 5.077065 4.648592 2.675356 3.403670 39 H 6.179889 5.875680 4.633380 2.675793 3.403978 40 H 3.778613 4.023045 2.686525 4.593617 2.150944 41 H 4.904160 7.143600 6.283680 9.740854 6.905806 42 H 7.650964 10.059237 9.629276 13.898731 10.611329 43 H 6.517798 8.773140 8.654863 13.586006 9.854564 44 H 3.356241 5.095518 4.951072 9.787898 6.059348 45 H 2.579301 3.930628 3.508762 8.029891 4.423158 46 H 2.771853 4.805901 4.202484 8.590529 5.102902 47 H 2.697389 4.501062 4.416688 9.468366 5.611612 48 H 3.440376 5.716524 5.412535 10.249705 6.538504 21 22 23 24 25 21 C 0.000000 22 C 1.385598 0.000000 23 C 2.407632 1.399688 0.000000 24 C 2.789244 2.426710 1.399143 0.000000 25 C 2.414411 2.789166 2.407567 1.386115 0.000000 26 C 8.006020 9.042629 8.998294 7.904975 6.702755 27 C 8.679163 9.581481 9.338025 8.132204 7.056977 28 C 10.062359 10.964787 10.698560 9.472601 8.421783 29 C 10.818495 11.820608 11.681258 10.510771 9.378459 30 C 10.293875 11.396526 11.419763 10.343383 9.121456 31 C 8.937371 10.064451 10.147857 9.122104 7.867778 32 H 7.956956 8.390627 8.114791 7.365827 6.877502 33 H 9.046756 10.005152 10.067473 9.182691 8.135208 34 H 5.092027 5.978668 5.818551 4.709395 3.526998 35 H 6.793408 8.061498 8.385726 7.534673 6.162419 36 H 2.942560 4.261898 5.272344 5.281480 4.281310 37 H 1.084399 2.133402 3.385691 3.873408 3.401996 38 H 2.146845 1.083869 2.157590 3.408496 3.873010 39 H 3.873223 3.408604 2.157032 1.083987 2.147629 40 H 3.395700 3.872716 3.390749 2.142441 1.083567 41 H 8.239376 9.026769 8.651375 7.392804 6.419409 42 H 11.896502 12.887473 12.720123 11.529994 10.419606 43 H 11.021439 12.176259 12.282856 11.252820 9.998159 44 H 6.996740 8.149119 8.469439 7.717477 6.493276 45 H 5.341584 6.429080 6.724586 6.024147 4.851341 46 H 6.461627 7.448753 7.319124 6.159466 4.928003 47 H 6.816907 7.974453 8.117351 7.144897 5.828553 48 H 7.844121 8.946248 8.938085 7.824698 6.542624 26 27 28 29 30 26 C 0.000000 27 C 1.393751 0.000000 28 C 2.405792 1.385307 0.000000 29 C 2.825206 2.428906 1.384958 0.000000 30 C 2.443018 2.785978 2.380748 1.390398 0.000000 31 C 1.394889 2.378975 2.720511 2.394064 1.384306 32 H 5.560010 5.493146 6.270685 7.038053 7.091413 33 H 3.049861 3.543615 3.918435 3.899961 3.446124 34 H 3.196742 3.609075 4.993416 5.876933 5.634912 35 H 2.758394 4.040068 4.998605 5.055672 4.099464 36 H 7.296799 8.316178 9.605000 10.031215 9.209403 37 H 8.304704 9.118552 10.487362 11.129115 10.480169 38 H 10.013977 10.597645 11.981829 12.807514 12.337709 39 H 8.132028 8.174823 9.462178 10.593157 10.567391 40 H 5.898293 6.137716 7.480801 8.486386 8.320407 41 H 2.146030 1.081633 2.146000 3.402910 3.867504 42 H 3.908187 3.404877 2.147696 1.083162 2.162232 43 H 3.410125 3.868871 3.377281 2.162208 1.083385 44 H 2.752641 3.992902 4.928447 4.987680 4.058989 45 H 3.461387 4.469210 5.690121 6.121670 5.430977 46 H 3.332464 3.678437 4.770738 5.476258 5.248453 47 H 4.010228 4.742994 5.666782 5.990073 5.425680 48 H 2.668847 3.205877 3.956726 4.271076 3.875821 31 32 33 34 35 31 C 0.000000 32 H 6.400073 0.000000 33 H 2.983985 4.162714 0.000000 34 H 4.434770 5.025102 4.939658 0.000000 35 H 2.823840 7.125651 4.718053 3.490966 0.000000 36 H 7.845929 8.835123 8.537709 5.235773 5.212421 37 H 9.101510 8.414793 9.218444 5.622553 6.806328 38 H 10.990998 9.137173 10.836926 6.999423 8.928286 39 H 9.422576 7.413661 9.462858 4.995949 8.072149 40 H 7.124736 6.524471 7.562949 2.752324 5.623800 41 H 3.367027 5.155084 4.126562 3.169453 4.522539 42 H 3.386796 7.796515 4.661960 6.930345 6.062961 43 H 2.135599 7.883938 3.961955 6.556494 4.572190 44 H 2.821617 5.161004 2.696227 3.633697 2.562697 45 H 4.113839 4.605325 3.796692 2.539927 3.070305 46 H 4.259095 7.389697 6.180178 2.647710 3.061402 47 H 4.432830 8.586375 6.758312 3.888951 2.512483 48 H 3.076976 7.833437 5.640965 3.742785 2.474015 36 37 38 39 40 36 H 0.000000 37 H 2.336482 0.000000 38 H 4.726798 2.457378 0.000000 39 H 6.291854 4.957353 4.303495 0.000000 40 H 4.747517 4.298115 4.956568 2.472101 0.000000 41 H 8.219340 8.790272 10.065248 7.332929 5.455433 42 H 11.095143 12.212187 13.878885 11.571616 9.507833 43 H 9.719400 11.124032 13.085671 11.529227 9.238639 44 H 5.985631 7.000158 8.945354 8.242160 6.075679 45 H 4.836182 5.447324 7.241140 6.598688 4.560971 46 H 5.816750 6.899123 8.475694 6.380706 4.040671 47 H 5.393020 7.007317 8.908265 7.555910 5.157777 48 H 6.714334 8.125837 9.936752 8.085722 5.700200 41 42 43 44 45 41 H 0.000000 42 H 4.287901 0.000000 43 H 4.950482 2.518496 0.000000 44 H 4.475715 5.984630 4.538772 0.000000 45 H 4.538583 7.176836 6.087512 1.771944 0.000000 46 H 3.517951 6.436147 6.082918 4.762057 4.411205 47 H 4.911779 6.909545 6.006160 4.906885 4.852889 48 H 3.563781 5.172317 4.574061 4.424207 4.756244 46 47 48 46 H 0.000000 47 H 1.775962 0.000000 48 H 1.774633 1.771171 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2319165 0.0729729 0.0655472 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.4778839723 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4354279337 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-13308.chk" B after Tr= -0.000207 0.000002 0.000050 Rot= 1.000000 0.000002 -0.000003 0.000004 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 5.77D-15 for 3673. Iteration 1 A*A^-1 deviation from orthogonality is 2.72D-15 for 3520 3341. Iteration 1 A^-1*A deviation from unit magnitude is 5.55D-15 for 3649. Iteration 1 A^-1*A deviation from orthogonality is 1.75D-15 for 3653 3561. Error on total polarization charges = 0.01037 SCF Done: E(RwB97XD) = -1794.99735036 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 -0.000001584 -0.000001369 -0.000000764 2 9 -0.000001029 0.000000418 0.000002412 3 9 0.000000897 -0.000000593 0.000000297 4 8 0.000002672 -0.000003612 0.000006109 5 7 0.000014154 0.000009051 0.000002682 6 7 -0.000001001 -0.000007273 0.000005644 7 7 0.000010192 0.000004134 0.000004048 8 7 -0.000008180 0.000008886 -0.000014614 9 7 0.000004296 -0.000009717 0.000007290 10 6 -0.000005717 -0.000001161 -0.000013469 11 6 -0.000005547 -0.000002074 -0.000002868 12 6 0.000002132 0.000000657 0.000003757 13 6 -0.000007325 -0.000009374 -0.000006665 14 6 0.000002188 0.000010092 -0.000004014 15 6 -0.000003305 -0.000002197 -0.000000907 16 6 0.000009586 0.000002428 0.000002750 17 6 -0.000002586 0.000006139 -0.000000862 18 6 0.000004401 -0.000013119 0.000001959 19 6 -0.000001329 0.000002870 -0.000015488 20 6 0.000001987 -0.000002611 0.000001943 21 6 0.000000455 -0.000005548 -0.000003912 22 6 0.000000057 0.000002640 0.000005343 23 6 -0.000001261 -0.000002189 0.000005431 24 6 0.000005596 -0.000004875 -0.000001670 25 6 -0.000009316 0.000004744 0.000003800 26 6 -0.000006524 0.000007157 0.000002582 27 6 -0.000003139 0.000002310 0.000001459 28 6 -0.000010544 0.000003555 -0.000005530 29 6 0.000001147 -0.000003194 0.000004549 30 6 0.000005167 0.000003292 -0.000003764 31 6 0.000005239 -0.000003869 0.000004892 32 1 0.000003178 -0.000003015 0.000001163 33 1 0.000003831 -0.000000529 -0.000001487 34 1 -0.000001770 0.000000475 0.000006662 35 1 -0.000000735 -0.000000134 0.000003308 36 1 0.000000592 0.000004248 0.000000465 37 1 0.000002574 0.000001549 0.000000035 38 1 0.000003475 -0.000001737 -0.000005127 39 1 -0.000003189 -0.000000857 0.000001684 40 1 -0.000001576 -0.000001586 -0.000001361 41 1 -0.000000058 -0.000000812 -0.000001487 42 1 -0.000001446 0.000000290 0.000000924 43 1 -0.000000950 0.000002007 0.000000806 44 1 0.000000399 0.000002998 -0.000000057 45 1 0.000001229 -0.000001821 -0.000000895 46 1 -0.000002881 0.000000979 0.000000728 47 1 -0.000002106 -0.000000402 -0.000002051 48 1 -0.000002349 0.000002749 0.000004272 ------------------------------------------------------------------- Cartesian Forces: Max 0.000015488 RMS 0.000004792 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000011302 RMS 0.000003048 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= 6.72D-09 DEPred=-2.47D-10 R=-2.72D+01 Trust test=-2.72D+01 RLast= 6.78D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 -1 0 -1 0 ITU= -1 0 0 0 -1 0 0 -1 -1 0 0 0 -1 0 0 0 -1 0 0 -1 ITU= 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 0 0 -1 -1 0 -1 ITU= 0 -1 0 0 -1 0 -1 0 -1 -1 -1 0 0 -1 -1 0 0 -1 0 -1 ITU= 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 0 0 -1 Eigenvalues --- 0.00000 0.00008 0.00092 0.00173 0.00293 Eigenvalues --- 0.00430 0.00548 0.00768 0.00900 0.01158 Eigenvalues --- 0.01302 0.01395 0.01527 0.01622 0.01650 Eigenvalues --- 0.01758 0.01853 0.01907 0.02057 0.02095 Eigenvalues --- 0.02131 0.02142 0.02206 0.02218 0.02267 Eigenvalues --- 0.02328 0.02396 0.02463 0.02752 0.02811 Eigenvalues --- 0.02984 0.03166 0.03472 0.03656 0.04029 Eigenvalues --- 0.04223 0.04376 0.04934 0.05231 0.05269 Eigenvalues --- 0.05418 0.05445 0.05652 0.06099 0.06532 Eigenvalues --- 0.07061 0.07311 0.07906 0.08353 0.08751 Eigenvalues --- 0.09981 0.11670 0.12434 0.12785 0.13241 Eigenvalues --- 0.13553 0.13882 0.14155 0.14731 0.14985 Eigenvalues --- 0.15212 0.15548 0.15750 0.15898 0.16073 Eigenvalues --- 0.16591 0.16819 0.17518 0.18313 0.18485 Eigenvalues --- 0.19033 0.19635 0.19937 0.21062 0.21513 Eigenvalues --- 0.21680 0.22331 0.22508 0.22699 0.22886 Eigenvalues --- 0.23324 0.24371 0.24724 0.25109 0.25409 Eigenvalues --- 0.26518 0.27340 0.27670 0.28850 0.29262 Eigenvalues --- 0.30670 0.31173 0.31990 0.32774 0.32793 Eigenvalues --- 0.33427 0.33490 0.34027 0.34314 0.34462 Eigenvalues --- 0.34766 0.34951 0.35289 0.35368 0.35415 Eigenvalues --- 0.35482 0.35535 0.35690 0.35827 0.36171 Eigenvalues --- 0.36413 0.36604 0.37299 0.37432 0.39011 Eigenvalues --- 0.40086 0.40696 0.41090 0.42158 0.42682 Eigenvalues --- 0.43605 0.44158 0.45829 0.46409 0.47345 Eigenvalues --- 0.47459 0.48349 0.48716 0.49143 0.49756 Eigenvalues --- 0.50518 0.51480 0.52189 0.52749 0.58157 Eigenvalues --- 0.59744 0.64388 1.23936 Eigenvalue 1 is 9.14D-12 Eigenvector: D66 D5 D65 D119 D64 1 -0.19210 0.18991 -0.18839 -0.18615 -0.17769 D116 D4 D7 D6 D63 1 0.17685 0.17619 0.17548 0.17534 -0.17398 Eigenvalue 2 is 7.73D-05 Eigenvector: D75 D65 D67 D63 D76 1 0.27838 -0.27019 -0.26855 -0.26690 0.23604 D5 D73 D6 D15 D7 1 0.21335 0.20491 0.18259 -0.17930 0.17185 En-DIIS/RFO-DIIS IScMMF= 0 using points: 197 196 195 194 193 RFO step: Lambda=-4.71929381D-09. DidBck=T Rises=F RFO-DIIS coefs: 0.00491 0.01721 0.63709 0.13462 0.20617 Iteration 1 RMS(Cart)= 0.00014679 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 3.27539 0.00000 0.00000 0.00000 0.00001 3.27540 R2 3.24657 0.00000 0.00000 0.00000 0.00000 3.24658 R3 2.55985 0.00000 0.00000 0.00000 0.00000 2.55986 R4 2.54146 0.00000 0.00000 0.00000 0.00000 2.54146 R5 2.65405 0.00001 0.00001 0.00000 0.00001 2.65406 R6 1.84108 0.00001 0.00002 0.00000 0.00001 1.84110 R7 2.55559 0.00000 0.00000 -0.00001 -0.00001 2.55558 R8 2.54013 0.00000 0.00000 0.00000 0.00000 2.54013 R9 2.73566 0.00001 0.00002 0.00000 0.00003 2.73568 R10 2.49453 0.00000 0.00001 0.00000 0.00001 2.49454 R11 2.56898 0.00000 -0.00001 0.00000 -0.00001 2.56897 R12 2.49728 0.00000 0.00002 0.00001 0.00002 2.49730 R13 2.46224 -0.00001 -0.00002 0.00000 -0.00002 2.46222 R14 2.60713 0.00001 0.00002 -0.00001 0.00002 2.60715 R15 2.19181 0.00001 0.00001 0.00000 0.00001 2.19182 R16 2.04248 0.00000 0.00001 0.00000 0.00001 2.04249 R17 2.04181 0.00000 0.00000 0.00000 0.00000 2.04181 R18 2.93576 0.00000 0.00003 0.00000 0.00003 2.93579 R19 2.06049 0.00000 0.00001 0.00000 0.00001 2.06050 R20 2.06040 0.00000 0.00000 -0.00001 0.00000 2.06039 R21 2.95525 -0.00001 -0.00002 0.00000 -0.00003 2.95522 R22 2.88415 0.00000 -0.00002 0.00000 -0.00002 2.88413 R23 2.90169 0.00000 0.00002 0.00000 0.00002 2.90171 R24 2.84684 -0.00001 -0.00001 0.00000 0.00000 2.84684 R25 2.06380 0.00000 -0.00001 0.00000 -0.00001 2.06379 R26 2.06364 0.00000 0.00000 0.00000 0.00000 2.06364 R27 2.06424 0.00000 0.00000 0.00000 0.00000 2.06424 R28 2.06411 0.00000 -0.00001 0.00000 -0.00001 2.06410 R29 2.58135 0.00001 0.00001 0.00000 0.00001 2.58136 R30 2.04049 0.00000 0.00000 0.00000 0.00000 2.04049 R31 2.78672 0.00001 0.00001 0.00001 0.00002 2.78674 R32 2.71259 0.00000 0.00000 0.00000 -0.00001 2.71258 R33 2.64609 0.00000 0.00000 0.00000 0.00000 2.64609 R34 2.64537 -0.00001 -0.00002 0.00000 -0.00002 2.64536 R35 2.61840 0.00000 0.00001 0.00000 0.00001 2.61841 R36 2.04922 0.00000 0.00000 0.00000 0.00000 2.04921 R37 2.64503 0.00000 0.00000 0.00000 0.00001 2.64503 R38 2.04822 0.00000 -0.00001 0.00000 -0.00001 2.04820 R39 2.64400 0.00000 0.00000 0.00000 0.00000 2.64399 R40 2.61938 0.00001 0.00001 0.00000 0.00001 2.61939 R41 2.04844 0.00000 -0.00001 0.00000 -0.00001 2.04843 R42 2.04764 0.00000 0.00000 0.00000 0.00000 2.04765 R43 2.63381 0.00000 -0.00001 0.00000 -0.00001 2.63380 R44 2.63596 -0.00001 -0.00001 0.00000 -0.00001 2.63595 R45 2.61785 0.00000 0.00000 0.00000 0.00000 2.61785 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61719 -0.00001 -0.00002 0.00000 -0.00001 2.61718 R48 2.62747 0.00000 -0.00001 0.00000 -0.00001 2.62747 R49 2.04688 0.00000 0.00000 0.00000 0.00000 2.04688 R50 2.61596 0.00000 0.00001 0.00000 0.00001 2.61597 R51 2.04730 0.00000 0.00000 0.00000 0.00000 2.04730 A1 1.56333 0.00000 0.00000 0.00000 -0.00001 1.56332 A2 1.86065 0.00000 -0.00001 0.00000 -0.00001 1.86063 A3 1.91278 0.00000 0.00001 0.00000 0.00001 1.91280 A4 2.11299 0.00000 -0.00001 0.00000 -0.00001 2.11298 A5 2.25554 0.00000 0.00000 0.00000 0.00000 2.25553 A6 1.78839 -0.00001 -0.00002 0.00000 -0.00001 1.78838 A7 1.78573 0.00000 -0.00001 0.00000 -0.00001 1.78571 A8 1.95765 0.00000 0.00001 0.00000 0.00001 1.95767 A9 2.00892 0.00001 0.00002 0.00000 0.00002 2.00893 A10 2.12279 -0.00001 -0.00002 0.00000 -0.00002 2.12277 A11 2.15146 0.00000 0.00000 0.00000 0.00000 2.15146 A12 1.92894 0.00000 -0.00001 0.00000 -0.00001 1.92894 A13 2.14435 0.00000 0.00002 0.00000 0.00002 2.14437 A14 2.20986 0.00000 -0.00001 0.00000 -0.00001 2.20985 A15 1.95449 0.00000 0.00000 0.00000 0.00000 1.95449 A16 1.90066 0.00000 -0.00001 0.00000 -0.00001 1.90065 A17 1.86027 0.00000 0.00001 0.00000 0.00002 1.86028 A18 1.93133 0.00000 0.00001 0.00000 0.00001 1.93134 A19 1.91789 0.00000 -0.00002 0.00000 -0.00002 1.91787 A20 1.89708 0.00000 0.00001 0.00000 0.00001 1.89709 A21 1.91357 -0.00001 -0.00003 0.00000 -0.00003 1.91354 A22 1.92945 0.00000 0.00000 0.00000 0.00000 1.92945 A23 1.86959 0.00001 0.00004 0.00000 0.00004 1.86964 A24 1.91498 0.00001 0.00003 0.00000 0.00003 1.91501 A25 1.90813 -0.00001 -0.00004 0.00000 -0.00004 1.90809 A26 1.92754 -0.00001 -0.00001 0.00001 0.00000 1.92754 A27 1.94412 0.00000 0.00001 0.00001 0.00001 1.94413 A28 1.92664 0.00000 -0.00001 0.00000 -0.00001 1.92662 A29 1.88487 0.00000 0.00003 0.00000 0.00003 1.88490 A30 1.91485 0.00000 -0.00001 0.00000 -0.00002 1.91483 A31 1.90222 0.00000 0.00000 0.00000 0.00000 1.90222 A32 1.88996 0.00000 -0.00002 0.00000 -0.00002 1.88995 A33 1.92286 0.00000 -0.00001 0.00001 0.00000 1.92286 A34 1.92528 0.00001 0.00004 0.00000 0.00003 1.92531 A35 1.92880 0.00000 -0.00003 0.00000 -0.00002 1.92877 A36 1.89867 0.00000 0.00000 0.00000 0.00000 1.89866 A37 1.89666 0.00000 0.00001 0.00000 0.00001 1.89667 A38 1.89084 0.00000 -0.00001 0.00000 -0.00001 1.89083 A39 1.98477 0.00000 0.00000 0.00000 0.00000 1.98478 A40 2.14640 0.00000 -0.00002 0.00000 -0.00001 2.14639 A41 2.15192 0.00000 0.00002 0.00000 0.00001 2.15193 A42 1.92594 0.00000 0.00001 0.00000 0.00001 1.92595 A43 2.10974 0.00000 -0.00001 0.00001 0.00000 2.10974 A44 2.24729 0.00000 0.00000 -0.00001 -0.00001 2.24728 A45 1.99297 -0.00001 -0.00002 0.00000 -0.00002 1.99295 A46 2.08174 0.00001 0.00002 0.00001 0.00002 2.08176 A47 2.20843 0.00000 0.00001 -0.00001 0.00000 2.20843 A48 2.11334 0.00001 0.00002 0.00000 0.00002 2.11336 A49 2.09044 0.00000 -0.00001 0.00000 -0.00001 2.09043 A50 2.07940 0.00000 -0.00001 0.00000 -0.00001 2.07939 A51 2.10630 0.00000 0.00001 0.00000 0.00001 2.10630 A52 2.10029 0.00000 -0.00001 0.00000 -0.00001 2.10029 A53 2.07645 0.00000 0.00000 0.00000 0.00000 2.07645 A54 2.08794 0.00000 0.00000 0.00000 0.00000 2.08794 A55 2.09920 0.00000 0.00001 0.00000 0.00001 2.09922 A56 2.09600 0.00000 -0.00001 0.00000 -0.00001 2.09599 A57 2.09183 0.00001 0.00002 -0.00001 0.00001 2.09184 A58 2.09287 0.00000 -0.00001 0.00000 -0.00001 2.09286 A59 2.09848 0.00000 -0.00001 0.00000 0.00000 2.09848 A60 2.08788 0.00000 0.00000 0.00000 0.00000 2.08788 A61 2.09573 0.00000 -0.00001 0.00000 -0.00001 2.09572 A62 2.09957 0.00000 0.00001 0.00000 0.00002 2.09958 A63 2.10632 0.00000 0.00001 0.00000 0.00001 2.10633 A64 2.08527 0.00000 0.00000 0.00000 -0.00001 2.08526 A65 2.09158 0.00000 -0.00001 0.00000 0.00000 2.09158 A66 2.09924 0.00000 0.00000 0.00000 0.00000 2.09924 A67 2.13975 0.00000 0.00000 0.00000 0.00001 2.13976 A68 2.04378 0.00000 -0.00001 0.00000 -0.00001 2.04377 A69 2.09303 0.00000 0.00000 0.00000 0.00001 2.09304 A70 2.08883 0.00000 0.00001 0.00000 0.00001 2.08884 A71 2.10131 0.00000 -0.00001 0.00000 -0.00001 2.10130 A72 2.06892 0.00000 -0.00001 0.00000 -0.00001 2.06891 A73 2.07602 0.00000 0.00001 0.00000 0.00001 2.07604 A74 2.13824 0.00000 0.00000 0.00000 0.00000 2.13824 A75 2.06201 0.00000 0.00000 0.00000 0.00000 2.06201 A76 2.10254 0.00000 0.00000 0.00000 0.00001 2.10255 A77 2.11863 0.00000 0.00000 0.00000 0.00000 2.11863 A78 2.08163 0.00000 0.00000 0.00000 0.00000 2.08163 A79 2.11828 0.00000 0.00000 0.00000 0.00000 2.11828 A80 2.08327 0.00000 0.00000 0.00000 -0.00001 2.08327 A81 2.08377 0.00000 0.00000 0.00000 0.00000 2.08377 A82 2.05169 0.00000 0.00000 0.00000 0.00000 2.05169 A83 2.14767 0.00000 0.00000 0.00000 0.00000 2.14768 A84 3.14158 -0.00001 -0.00008 0.00000 -0.00008 3.14149 A85 3.14180 0.00001 0.00010 0.00001 0.00011 3.14190 D1 0.00021 0.00000 0.00004 -0.00002 0.00003 0.00024 D2 3.12763 0.00000 -0.00001 0.00000 -0.00001 3.12762 D3 0.00813 0.00000 -0.00006 0.00001 -0.00005 0.00808 D4 -3.11300 0.00000 -0.00008 0.00001 -0.00008 -3.11308 D5 1.26437 0.00000 -0.00002 -0.00002 -0.00004 1.26433 D6 -0.84905 -0.00001 -0.00004 -0.00001 -0.00006 -0.84911 D7 -2.95006 0.00000 -0.00006 -0.00002 -0.00008 -2.95015 D8 0.00508 0.00000 0.00000 0.00000 0.00000 0.00508 D9 3.08670 0.00000 -0.00003 0.00003 -0.00001 3.08669 D10 -0.00607 0.00000 -0.00002 0.00000 -0.00002 -0.00609 D11 -3.14010 0.00000 -0.00006 0.00001 -0.00005 -3.14015 D12 -3.08133 0.00000 0.00002 -0.00003 -0.00001 -3.08134 D13 0.06782 0.00000 -0.00002 -0.00003 -0.00004 0.06778 D14 -1.58267 0.00000 0.00000 0.00000 0.00000 -1.58267 D15 2.55889 0.00000 0.00000 0.00000 0.00000 2.55889 D16 0.51520 0.00000 -0.00002 0.00000 -0.00002 0.51518 D17 1.48596 0.00000 -0.00005 0.00003 -0.00001 1.48595 D18 -0.65566 0.00000 -0.00005 0.00003 -0.00001 -0.65568 D19 -2.69936 0.00000 -0.00006 0.00003 -0.00003 -2.69938 D20 -0.00263 0.00000 0.00001 0.00001 0.00002 -0.00261 D21 3.13202 0.00000 -0.00002 0.00001 -0.00001 3.13201 D22 -0.00083 0.00000 -0.00003 -0.00001 -0.00003 -0.00087 D23 -3.13535 0.00000 0.00001 -0.00002 0.00000 -3.13536 D24 0.00410 0.00000 0.00003 0.00001 0.00003 0.00413 D25 3.13778 0.00000 0.00007 0.00000 0.00006 3.13784 D26 -0.00851 0.00000 -0.00002 0.00002 0.00000 -0.00850 D27 -3.13587 0.00000 0.00003 0.00000 0.00004 -3.13584 D28 0.01518 0.00000 -0.00003 -0.00001 -0.00004 0.01514 D29 -3.13638 0.00000 0.00008 -0.00001 0.00006 -3.13631 D30 0.95259 0.00000 0.00005 0.00002 0.00007 0.95266 D31 3.07472 0.00000 0.00006 0.00002 0.00007 3.07480 D32 -1.09214 0.00000 0.00004 0.00002 0.00006 -1.09208 D33 3.07670 0.00000 0.00005 0.00002 0.00007 3.07676 D34 -1.08435 0.00000 0.00005 0.00002 0.00007 -1.08428 D35 1.03197 0.00000 0.00003 0.00002 0.00006 1.03203 D36 -1.11134 0.00000 0.00005 0.00002 0.00007 -1.11127 D37 1.01080 0.00000 0.00005 0.00001 0.00007 1.01086 D38 3.12712 0.00000 0.00004 0.00002 0.00006 3.12718 D39 -1.04217 0.00000 -0.00013 0.00001 -0.00012 -1.04229 D40 1.08964 -0.00001 -0.00015 0.00000 -0.00014 1.08950 D41 -3.13041 -0.00001 -0.00015 0.00000 -0.00015 -3.13056 D42 3.12843 0.00000 -0.00011 0.00001 -0.00010 3.12833 D43 -1.02295 0.00000 -0.00013 0.00001 -0.00012 -1.02307 D44 1.04018 0.00000 -0.00014 0.00001 -0.00013 1.04005 D45 1.02383 0.00000 -0.00008 0.00001 -0.00007 1.02376 D46 -3.12755 0.00000 -0.00010 0.00001 -0.00009 -3.12764 D47 -1.06442 0.00000 -0.00010 0.00001 -0.00010 -1.06451 D48 -0.02875 0.00000 -0.00004 -0.00002 -0.00006 -0.02882 D49 -3.13844 0.00000 -0.00006 0.00000 -0.00006 -3.13849 D50 2.04352 0.00000 -0.00008 -0.00002 -0.00010 2.04342 D51 -1.06617 0.00000 -0.00009 0.00000 -0.00009 -1.06626 D52 -2.13097 0.00000 -0.00007 -0.00002 -0.00009 -2.13107 D53 1.04253 0.00000 -0.00009 0.00000 -0.00008 1.04244 D54 1.00702 0.00000 0.00001 0.00001 0.00002 1.00705 D55 3.10348 0.00000 0.00003 0.00001 0.00004 3.10352 D56 -1.08919 0.00000 0.00002 0.00001 0.00003 -1.08916 D57 -1.13158 0.00000 0.00003 0.00001 0.00004 -1.13154 D58 0.96487 0.00000 0.00004 0.00002 0.00006 0.96493 D59 3.05539 0.00000 0.00004 0.00001 0.00005 3.05544 D60 3.08495 0.00000 0.00005 0.00002 0.00007 3.08502 D61 -1.10178 0.00000 0.00007 0.00002 0.00009 -1.10170 D62 0.98873 0.00000 0.00006 0.00002 0.00008 0.98881 D63 2.36959 0.00000 0.00009 -0.00004 0.00005 2.36963 D64 -0.78753 0.00000 0.00003 -0.00002 0.00001 -0.78752 D65 -1.76465 0.00000 0.00008 -0.00004 0.00004 -1.76461 D66 1.36141 0.00000 0.00002 -0.00002 0.00001 1.36142 D67 0.30958 0.00000 0.00007 -0.00004 0.00003 0.30961 D68 -2.84754 0.00000 0.00001 -0.00002 -0.00001 -2.84755 D69 -0.01472 0.00000 0.00006 0.00000 0.00006 -0.01466 D70 3.13769 0.00000 -0.00006 0.00000 -0.00005 3.13764 D71 3.10435 0.00000 0.00009 0.00000 0.00009 3.10445 D72 -0.02642 0.00000 -0.00003 0.00000 -0.00002 -0.02644 D73 2.83217 0.00000 -0.00019 -0.00001 -0.00020 2.83197 D74 -0.30725 0.00000 -0.00015 -0.00001 -0.00016 -0.30741 D75 -0.32074 0.00000 -0.00007 -0.00001 -0.00008 -0.32081 D76 2.82303 0.00000 -0.00003 -0.00001 -0.00004 2.82299 D77 3.13254 0.00000 0.00005 -0.00001 0.00004 3.13258 D78 -0.02753 0.00000 -0.00001 -0.00001 -0.00003 -0.02755 D79 -0.01121 0.00000 0.00000 -0.00001 0.00000 -0.01121 D80 3.11191 0.00000 -0.00006 -0.00001 -0.00007 3.11184 D81 -3.13621 0.00000 -0.00002 0.00001 -0.00001 -3.13622 D82 -0.00111 0.00000 -0.00004 0.00001 -0.00003 -0.00114 D83 0.00751 0.00000 0.00002 0.00001 0.00003 0.00754 D84 -3.14057 0.00000 0.00000 0.00001 0.00001 -3.14056 D85 0.00732 0.00000 -0.00004 0.00000 -0.00004 0.00728 D86 3.13922 0.00000 -0.00001 0.00000 -0.00001 3.13921 D87 -3.11605 0.00000 0.00002 0.00000 0.00003 -3.11602 D88 0.01585 0.00000 0.00005 0.00000 0.00005 0.01590 D89 3.13787 0.00000 0.00011 -0.00001 0.00010 3.13797 D90 0.00035 0.00000 0.00005 0.00000 0.00005 0.00040 D91 0.00595 0.00000 0.00008 0.00000 0.00008 0.00603 D92 -3.13157 0.00000 0.00002 0.00001 0.00003 -3.13154 D93 -3.14151 0.00000 -0.00008 0.00000 -0.00008 -3.14158 D94 0.00325 0.00000 -0.00008 0.00000 -0.00008 0.00317 D95 -0.00399 0.00000 -0.00002 -0.00001 -0.00003 -0.00402 D96 3.14076 0.00000 -0.00002 -0.00001 -0.00003 3.14073 D97 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00001 D98 -3.13508 0.00000 0.00001 0.00000 0.00000 -3.13508 D99 3.13842 0.00000 -0.00001 0.00001 -0.00001 3.13841 D100 0.00334 0.00000 0.00001 0.00001 0.00001 0.00335 D101 -3.10962 0.00000 -0.00003 0.00001 -0.00002 -3.10964 D102 0.02722 0.00000 -0.00002 0.00001 -0.00001 0.02721 D103 0.00178 0.00000 -0.00002 -0.00001 -0.00003 0.00175 D104 3.13861 0.00000 -0.00001 -0.00001 -0.00002 3.13860 D105 -0.02215 0.00000 0.00001 -0.00002 -0.00001 -0.02216 D106 3.10870 0.00000 0.00002 -0.00002 0.00000 3.10870 D107 -3.13279 0.00000 0.00000 0.00001 0.00000 -3.13279 D108 -0.00194 0.00000 0.00000 0.00001 0.00001 -0.00193 D109 3.13918 0.00000 -0.00001 0.00000 -0.00001 3.13917 D110 -0.00045 0.00000 0.00002 0.00000 0.00002 -0.00043 D111 0.00238 0.00000 -0.00003 0.00000 -0.00002 0.00236 D112 -3.13725 0.00000 0.00000 0.00000 0.00000 -3.13725 D113 -3.14046 0.00000 0.00004 0.00001 0.00005 -3.14041 D114 0.00059 0.00000 0.00003 0.00000 0.00003 0.00062 D115 -0.00084 0.00000 0.00001 0.00001 0.00002 -0.00082 D116 3.14022 0.00000 0.00000 0.00000 0.00000 3.14022 D117 0.00071 0.00000 -0.00002 -0.00002 -0.00004 0.00067 D118 3.14115 0.00000 0.00001 -0.00001 0.00000 3.14115 D119 -3.14034 0.00000 -0.00002 0.00000 -0.00002 -3.14036 D120 0.00011 0.00000 0.00001 0.00000 0.00002 0.00012 D121 3.13174 0.00000 0.00003 0.00001 0.00003 3.13177 D122 0.00070 0.00000 0.00002 0.00001 0.00002 0.00072 D123 -0.00873 0.00000 0.00000 0.00000 0.00000 -0.00873 D124 -3.13977 0.00000 -0.00001 0.00000 -0.00001 -3.13978 Item Value Threshold Converged? Maximum Force 0.000011 0.000002 NO RMS Force 0.000003 0.000001 NO Maximum Displacement 0.000507 0.000006 NO RMS Displacement 0.000147 0.000004 NO Predicted change in Energy=-7.465210D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992890 7.927751 6.677277 2 9 0 -2.007026 10.812317 2.835629 3 9 0 2.412078 9.469473 -0.000081 4 8 0 1.072979 8.393431 4.471216 5 7 0 1.117234 11.169705 5.084409 6 7 0 2.151754 10.906578 5.914708 7 7 0 2.699602 12.550909 4.462352 8 7 0 -0.511387 7.358187 6.486229 9 7 0 3.789772 4.281806 11.978575 10 6 0 3.071481 11.759377 5.503151 11 6 0 1.464024 12.145337 4.227266 12 6 0 -0.104897 10.396138 5.145301 13 6 0 -0.064490 9.169014 4.193428 14 6 0 -1.365203 8.319434 4.372162 15 6 0 -1.373768 7.104217 3.433552 16 6 0 -1.499387 7.859313 5.800367 17 6 0 -2.209245 7.235712 8.040565 18 6 0 -0.890937 7.007122 7.765336 19 6 0 2.997842 4.744184 11.268416 20 6 0 0.109694 6.428977 8.681400 21 6 0 -0.108370 6.398473 10.064229 22 6 0 0.832845 5.843604 10.916360 23 6 0 2.017511 5.316129 10.389606 24 6 0 2.251268 5.348868 9.010519 25 6 0 1.300590 5.902561 8.167333 26 6 0 0.062458 9.652374 2.751350 27 6 0 1.187996 9.325466 1.997143 28 6 0 1.313289 9.799695 0.701579 29 6 0 0.352968 10.600273 0.105806 30 6 0 -0.775580 10.932578 0.846853 31 6 0 -0.899262 10.457735 2.141280 32 1 0 4.042561 11.816716 5.974238 33 1 0 0.794545 12.524729 3.468786 34 1 0 0.904678 7.946543 5.320428 35 1 0 -2.219804 8.957021 4.135838 36 1 0 -2.757747 7.022111 8.945796 37 1 0 -1.011526 6.825629 10.485851 38 1 0 0.658273 5.825460 11.985917 39 1 0 3.169972 4.940353 8.605411 40 1 0 1.475398 5.924226 7.098178 41 1 0 1.961309 8.705453 2.430161 42 1 0 0.485480 10.953814 -0.909422 43 1 0 -1.558907 11.555850 0.432537 44 1 0 -0.946235 11.045154 4.900698 45 1 0 -0.210285 10.061438 6.177604 46 1 0 -0.494597 6.482297 3.614685 47 1 0 -2.270377 6.502865 3.599964 48 1 0 -1.365042 7.426610 2.389974 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.904173 0.000000 3 F 8.727984 5.419683 0.000000 4 O 4.649178 4.244124 4.789942 0.000000 5 N 5.471802 3.865973 5.515383 2.843530 0.000000 6 N 5.993520 5.175429 6.092435 3.092464 1.352354 7 N 7.660544 5.274588 5.430583 4.464370 2.190563 8 N 2.553186 5.243551 7.421347 2.764458 4.375520 9 N 9.348860 12.642939 13.126238 8.980360 10.105203 10 C 7.268873 5.814106 5.997002 4.048270 2.083779 11 C 6.607168 3.970112 5.092104 3.780109 1.344178 12 C 4.096387 3.020908 5.802484 2.419218 1.447660 13 C 4.035563 2.884009 4.879465 1.404468 2.488591 14 C 2.848919 2.997889 5.891260 2.441315 3.846275 15 C 3.717730 3.809007 5.631776 2.953877 5.045653 16 C 1.733265 4.215163 7.178953 2.944315 4.279953 17 C 1.718014 6.318572 9.539303 4.985335 5.939749 18 C 2.539613 6.326703 8.790607 4.077995 5.342959 19 C 8.191613 11.531818 12.233172 7.951354 9.114052 20 C 3.986083 7.607050 9.482283 4.744749 6.035559 21 C 4.704316 8.679837 10.820075 6.054522 7.004668 22 C 6.078629 9.902080 11.610753 6.935356 7.903156 23 C 6.760627 10.171900 11.196050 6.737156 7.951098 24 C 6.292523 9.279634 9.909397 5.591333 7.112139 25 C 4.975503 7.967000 8.981364 4.462905 6.105804 26 C 5.265204 2.373886 3.622781 2.358819 2.976242 27 C 6.429391 3.622424 2.346917 2.646309 3.596865 28 C 7.599758 4.074808 1.344883 4.030569 4.596147 29 C 7.843556 3.614757 2.351564 4.944225 5.069008 30 C 6.923821 2.342253 3.608205 4.795878 4.647134 31 C 5.599944 1.354618 4.065349 3.685063 3.638017 32 H 8.069441 6.888918 6.622727 4.774555 3.125373 33 H 6.765448 3.343957 4.897351 4.260284 2.133180 34 H 4.127036 4.781726 5.735799 0.974267 3.238774 35 H 2.848854 2.275509 6.230792 3.357459 4.114800 36 H 2.453905 7.229341 10.618162 6.047879 6.865007 37 H 4.432348 8.683928 11.343092 6.555837 7.251082 38 H 6.777335 10.756409 12.649854 7.952182 8.740847 39 H 7.114993 9.724796 9.754067 5.780372 7.444193 40 H 4.914963 7.361387 7.989456 3.627649 5.630150 41 H 6.571674 4.511204 2.587082 2.247753 3.718876 42 H 8.877732 4.500890 2.596527 5.987652 6.030898 43 H 7.363164 2.555093 4.506534 5.765296 5.380590 44 H 4.130767 2.333239 6.146436 3.360553 2.075372 45 H 3.541918 3.867932 6.737284 2.709386 2.045883 46 H 4.208358 4.652251 5.517111 2.615985 5.170095 47 H 3.467302 4.384624 6.609574 3.938445 5.954736 48 H 4.613242 3.474732 4.914498 3.348172 5.237598 6 7 8 9 10 6 N 0.000000 7 N 2.261260 0.000000 8 N 4.473258 6.432020 0.000000 9 N 9.129140 11.227650 7.624300 0.000000 10 C 1.320054 1.359440 5.759675 9.917718 0.000000 11 C 2.203396 1.321517 5.649953 11.283927 2.088244 12 C 2.438239 3.602037 3.345514 9.962286 3.475033 13 C 3.300557 4.376041 2.955630 9.967380 4.273133 14 C 4.630523 5.868232 2.474323 10.036619 5.726823 15 C 5.748338 6.878751 3.182301 10.375237 6.761212 16 C 4.757071 6.436836 1.302949 8.885044 6.015951 17 C 6.083818 8.071660 2.305142 7.760263 7.401897 18 C 5.280961 7.384798 1.379644 6.862053 6.588032 19 C 8.206897 10.361293 6.482053 1.159859 9.080564 20 C 5.645663 7.873120 2.463320 5.387456 6.876526 21 C 6.530674 8.781697 3.726333 4.831202 7.723612 22 C 7.238077 9.493520 4.871035 3.508694 8.325304 23 C 7.162113 9.377613 5.079535 2.595295 8.154983 24 C 6.362554 8.529725 4.247548 3.509270 7.353163 25 C 5.553286 7.738516 2.868487 4.832022 6.673545 26 C 3.993122 4.275929 4.420624 11.308296 4.589781 27 C 4.333135 4.331939 5.187483 11.482017 4.665140 28 C 5.394899 4.861529 6.538546 12.796511 5.476010 29 C 6.088743 5.318944 7.208885 13.881544 6.153467 30 C 5.852616 5.269508 6.681963 13.747379 6.096276 31 C 4.873286 4.766610 5.351283 12.526033 5.363137 32 H 2.099296 2.151366 6.393673 9.637989 1.080837 33 H 3.231557 2.148744 6.124016 12.220216 3.147831 34 H 3.266524 5.015798 1.926264 8.129267 4.389320 35 H 5.106434 6.101081 3.316518 10.930743 6.141697 36 H 6.955557 8.969477 3.347916 7.718616 8.262771 37 H 6.896074 9.101309 4.065800 5.634867 8.114192 38 H 8.056540 10.295762 5.827858 3.491305 9.113792 39 H 6.623632 8.677946 4.887664 3.492287 7.492183 40 H 5.165452 7.235963 2.525478 5.645543 6.256243 41 H 4.125929 4.411622 4.937716 10.681018 4.472382 42 H 7.024774 6.025696 8.283594 14.884035 6.961136 43 H 6.651673 5.946802 7.440756 14.657116 6.869719 44 H 3.262661 3.968825 4.036920 10.875155 4.124937 45 H 2.522420 4.196069 2.737421 9.113499 3.756044 46 H 5.645135 6.910101 3.002205 9.651561 6.643101 47 H 6.656273 7.875483 3.486567 10.576372 7.732301 48 H 6.074684 6.861087 4.184819 11.331512 6.938838 11 12 13 14 15 11 C 0.000000 12 C 2.522697 0.000000 13 C 3.346042 1.553553 0.000000 14 C 4.760573 2.549277 1.563837 0.000000 15 C 5.839173 3.921334 2.560275 1.535518 0.000000 16 C 5.443018 2.968028 2.521210 1.506482 2.487522 17 C 7.220704 4.774843 4.810207 3.917147 4.684003 18 C 6.668210 4.355212 4.256209 3.668885 4.359690 19 C 10.329930 8.891800 8.888895 8.909370 9.277166 20 C 7.372265 5.318685 5.261182 4.931397 5.495135 21 C 8.340804 6.338548 6.491851 6.137535 6.787133 22 C 9.211634 7.410131 7.553898 7.334008 7.902575 23 C 9.215143 7.603542 7.587627 7.528096 7.942588 24 C 8.348129 6.779849 6.569674 6.589194 6.879294 25 C 7.383975 5.594667 5.322131 5.229823 5.568199 26 C 3.218320 2.512408 1.526218 2.538105 3.003539 27 C 3.605734 3.567746 2.533153 3.629275 3.682371 28 C 4.237361 4.702516 3.806447 4.778982 4.685035 29 C 4.539614 5.064367 4.351025 5.133822 5.126199 30 C 4.232470 4.383405 3.849074 4.427638 4.658883 31 C 3.575536 3.107885 2.562998 3.125103 3.625081 32 H 3.131893 4.461680 5.200912 6.636380 7.615731 33 H 1.080478 2.854925 3.538908 4.813014 5.838217 34 H 4.374671 2.655263 1.924539 2.488094 3.075894 35 H 4.872813 2.750073 2.166480 1.092112 2.154499 36 H 8.144649 5.732837 5.869227 4.953821 5.683922 37 H 8.578900 6.487834 6.781071 6.303470 7.067089 38 H 10.039260 8.262418 8.510266 8.263390 8.882981 39 H 8.601756 7.243115 6.914399 7.064446 7.216370 40 H 6.851604 5.129235 4.619250 4.608382 4.789530 41 H 3.912759 3.807835 2.725410 3.871183 3.833208 42 H 5.363100 6.108946 5.433880 6.185476 6.094065 43 H 4.887287 5.066480 4.698357 5.102211 5.371909 44 H 2.733727 1.090368 2.190344 2.807924 4.226853 45 H 3.309043 1.090312 2.180512 2.761889 4.198651 46 H 6.023411 4.220521 2.781795 2.169516 1.092032 47 H 6.795348 4.715394 3.510910 2.171533 1.092348 48 H 5.800487 4.242391 2.824863 2.173983 1.092277 16 17 18 19 20 16 C 0.000000 17 C 2.431309 0.000000 18 C 2.226554 1.365995 0.000000 19 C 7.734898 6.613659 5.702197 0.000000 20 C 3.596575 2.537512 1.474682 4.227597 0.000000 21 C 4.716937 3.034775 2.503552 3.719582 1.400250 22 C 5.972919 4.411629 3.775467 2.453545 2.420879 23 C 6.316444 5.202716 4.266769 1.435436 2.792162 24 C 5.538485 4.939349 3.764802 2.453796 2.421011 25 C 4.155872 3.756635 2.486855 3.720110 1.399862 26 C 3.866644 6.243131 5.748597 10.259007 6.749667 27 C 4.882228 7.240944 6.555054 10.498580 7.364215 28 C 6.137904 8.534809 7.909092 11.834439 8.745737 29 C 6.585750 8.991418 8.551399 12.879945 9.539376 30 C 5.874194 8.214116 7.955370 12.694247 9.079992 31 C 4.527788 6.848289 6.598243 11.451493 7.747390 32 H 6.812081 8.021246 7.118962 8.896093 7.198882 33 H 5.697763 7.609049 7.193412 11.235018 8.049755 34 H 2.453054 4.195348 3.175581 7.072128 3.772418 35 H 2.120052 4.267307 4.329116 9.790070 5.699096 36 H 3.489713 1.079778 2.208775 6.611377 2.940056 37 H 4.822890 2.753565 2.729228 4.584741 2.161137 38 H 6.859525 5.077132 4.648621 2.675359 3.403676 39 H 6.179928 5.875687 4.633384 2.675762 3.403980 40 H 3.778653 4.023019 2.686504 4.593607 2.150933 41 H 4.904147 7.143549 6.283608 9.740678 6.905708 42 H 7.650942 10.059230 9.629243 13.898604 10.611278 43 H 6.517785 8.773176 8.654885 13.585986 9.854582 44 H 3.356332 5.095666 4.951253 9.788044 6.059520 45 H 2.579427 3.930801 3.508992 8.030046 4.423364 46 H 2.771820 4.805837 4.202431 8.590562 5.102902 47 H 2.697435 4.501083 4.416725 9.468487 5.611701 48 H 3.440358 5.716493 5.412509 10.249726 6.538513 21 22 23 24 25 21 C 0.000000 22 C 1.385602 0.000000 23 C 2.407636 1.399691 0.000000 24 C 2.789241 2.426710 1.399141 0.000000 25 C 2.414397 2.789160 2.407567 1.386119 0.000000 26 C 8.005951 9.042544 8.998234 7.904951 6.702756 27 C 8.679040 9.581332 9.337897 8.132116 7.056925 28 C 10.062238 10.964635 10.698419 9.472494 8.421715 29 C 10.818417 11.820501 11.681156 10.510695 9.378416 30 C 10.293847 11.396475 11.419719 10.343358 9.121457 31 C 8.937351 10.064414 10.147835 9.122105 7.867799 32 H 7.957111 8.390763 8.115044 7.366193 6.877884 33 H 9.046886 10.005261 10.067637 9.182910 8.135449 34 H 5.091801 5.978459 5.818423 4.709352 3.526964 35 H 6.793389 8.061482 8.385734 7.534704 6.162454 36 H 2.942620 4.261965 5.272386 5.281492 4.281296 37 H 1.084397 2.133404 3.385693 3.873403 3.401979 38 H 2.146851 1.083862 2.157581 3.408485 3.872997 39 H 3.873215 3.408594 2.157018 1.083981 2.147637 40 H 3.395687 3.872711 3.390748 2.142443 1.083568 41 H 8.239219 9.026582 8.651211 7.392689 6.419337 42 H 11.896420 12.887359 12.720010 11.529903 10.419551 43 H 11.021437 12.176237 12.282838 11.252814 9.998172 44 H 6.996836 8.149198 8.469571 7.717664 6.493488 45 H 5.341681 6.429156 6.724730 6.024364 4.851600 46 H 6.461642 7.448791 7.319166 6.159501 4.928021 47 H 6.817030 7.974601 8.117486 7.145005 5.828639 48 H 7.844136 8.946277 8.938115 7.824725 6.542644 26 27 28 29 30 26 C 0.000000 27 C 1.393748 0.000000 28 C 2.405794 1.385308 0.000000 29 C 2.825210 2.428901 1.384950 0.000000 30 C 2.443018 2.785967 2.380736 1.390395 0.000000 31 C 1.394882 2.378961 2.720503 2.394066 1.384310 32 H 5.559911 5.492919 6.270426 7.037849 7.091281 33 H 3.049770 3.543420 3.918207 3.899764 3.445979 34 H 3.196773 3.609144 4.993486 5.876984 5.634939 35 H 2.758449 4.040157 4.998698 5.055748 4.099516 36 H 7.296780 8.316135 9.604968 10.031211 9.209430 37 H 8.304603 9.118401 10.487221 11.129021 10.480123 38 H 10.013865 10.597464 11.981648 12.807384 12.337639 39 H 8.132024 8.174757 9.462084 10.593087 10.567373 40 H 5.898338 6.137718 7.480776 8.486372 8.320429 41 H 2.146033 1.081634 2.145994 3.402899 3.867494 42 H 3.908190 3.404874 2.147693 1.083162 2.162227 43 H 3.410122 3.868860 3.377273 2.162209 1.083386 44 H 2.752635 3.992857 4.928409 4.987668 4.058997 45 H 3.461349 4.469127 5.690047 6.121627 5.430962 46 H 3.332423 3.678474 4.770720 5.476160 5.248319 47 H 4.010195 4.743043 5.666779 5.989977 5.425531 48 H 2.668777 3.205928 3.956724 4.270963 3.875629 31 32 33 34 35 31 C 0.000000 32 H 6.400001 0.000000 33 H 2.983910 4.162713 0.000000 34 H 4.434779 5.025139 4.939686 0.000000 35 H 2.823869 7.125643 4.718030 3.490946 0.000000 36 H 7.845949 8.835303 8.537869 5.235572 5.212384 37 H 9.101465 8.414832 9.218505 5.622266 6.806278 38 H 10.990940 9.137223 10.836987 6.999175 8.928255 39 H 9.422588 7.414098 9.463104 4.995984 8.072198 40 H 7.124784 6.524952 7.563245 2.752432 5.623861 41 H 3.367018 5.154809 4.126373 3.169552 4.522646 42 H 3.386796 7.796294 4.661760 6.930400 6.063035 43 H 2.135600 7.883841 3.961852 6.556510 4.572213 44 H 2.821641 5.160996 2.696262 3.633654 2.562673 45 H 4.113837 4.605329 3.796733 2.539817 3.070295 46 H 4.258966 7.389813 6.180143 2.647933 3.061404 47 H 4.432687 8.586465 6.758240 3.889110 2.512488 48 H 3.076771 7.833400 5.640787 3.742929 2.474028 36 37 38 39 40 36 H 0.000000 37 H 2.336592 0.000000 38 H 4.726891 2.457390 0.000000 39 H 6.291854 4.957343 4.303472 0.000000 40 H 4.747479 4.298098 4.956556 2.472113 0.000000 41 H 8.219283 8.790087 10.065026 7.332841 5.455429 42 H 11.095140 12.212092 13.878748 11.571528 9.507804 43 H 9.719443 11.124016 13.085635 11.529222 9.238666 44 H 5.985755 7.000185 8.945389 8.242370 6.075946 45 H 4.836316 5.447333 7.241160 6.598931 4.561305 46 H 5.816699 6.899131 8.475734 6.380753 4.040674 47 H 5.393057 7.007448 8.908428 7.556014 5.157825 48 H 6.714316 8.125846 9.936780 8.085758 5.700213 41 42 43 44 45 41 H 0.000000 42 H 4.287891 0.000000 43 H 4.950472 2.518495 0.000000 44 H 4.475664 5.984617 4.538792 0.000000 45 H 4.538485 7.176793 6.087515 1.771951 0.000000 46 H 3.518095 6.436037 6.082743 4.762087 4.411308 47 H 4.911924 6.909432 6.005950 4.906898 4.853004 48 H 3.563939 5.172197 4.573813 4.424138 4.756251 46 47 48 46 H 0.000000 47 H 1.775960 0.000000 48 H 1.774632 1.771160 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2319125 0.0729729 0.0655469 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.4762487431 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4337925260 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-13308.chk" B after Tr= 0.000202 0.000016 -0.000068 Rot= 1.000000 -0.000002 0.000003 -0.000004 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 9.33D-15 for 3661. Iteration 1 A*A^-1 deviation from orthogonality is 2.45D-15 for 1364 734. Iteration 1 A^-1*A deviation from unit magnitude is 9.33D-15 for 3661. Iteration 1 A^-1*A deviation from orthogonality is 2.96D-15 for 3634 726. Error on total polarization charges = 0.01037 SCF Done: E(RwB97XD) = -1794.99735037 A.U. after 5 cycles NFock= 5 Conv=0.71D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001354 0.000000134 0.000001378 2 9 0.000000025 0.000002060 0.000001667 3 9 -0.000001088 -0.000000662 -0.000001103 4 8 0.000000633 -0.000000212 -0.000000927 5 7 0.000000298 0.000001245 -0.000000455 6 7 0.000003159 -0.000002847 0.000001060 7 7 -0.000000545 -0.000003777 -0.000001199 8 7 0.000001405 -0.000001761 -0.000000790 9 7 -0.000001094 -0.000001956 -0.000003158 10 6 0.000001666 -0.000000963 -0.000001395 11 6 0.000004058 0.000001430 0.000000603 12 6 0.000001352 0.000000401 -0.000001409 13 6 -0.000000652 0.000000988 -0.000001396 14 6 -0.000001081 0.000000430 0.000001225 15 6 -0.000001588 0.000001960 0.000000402 16 6 -0.000001770 0.000004239 -0.000000931 17 6 0.000001644 0.000001653 -0.000000185 18 6 -0.000000686 -0.000000287 0.000005490 19 6 0.000002243 -0.000004955 0.000000369 20 6 -0.000001002 0.000000379 -0.000001444 21 6 0.000001477 -0.000000898 -0.000001134 22 6 0.000000912 -0.000001015 -0.000002288 23 6 -0.000001948 -0.000000224 0.000001015 24 6 -0.000000575 -0.000001252 -0.000001420 25 6 -0.000002108 -0.000000108 -0.000001219 26 6 -0.000000422 0.000001371 0.000000361 27 6 -0.000000628 -0.000000658 -0.000000033 28 6 -0.000002990 0.000000405 -0.000000379 29 6 -0.000000281 0.000001642 0.000000801 30 6 -0.000000227 0.000000542 -0.000000100 31 6 0.000000027 0.000000407 0.000001125 32 1 0.000002074 -0.000002183 -0.000000619 33 1 0.000001907 -0.000000444 0.000000871 34 1 -0.000000421 -0.000001633 0.000000484 35 1 -0.000000311 0.000001878 0.000001000 36 1 -0.000000228 0.000001664 0.000000981 37 1 0.000000625 0.000000047 0.000000570 38 1 0.000000945 -0.000001265 -0.000000626 39 1 -0.000000803 -0.000002654 -0.000001734 40 1 -0.000000892 -0.000001104 -0.000001357 41 1 -0.000000849 -0.000000838 -0.000000518 42 1 -0.000000936 0.000000603 0.000000725 43 1 0.000000121 0.000001841 0.000001045 44 1 0.000001385 0.000001174 0.000000599 45 1 0.000001488 0.000000142 0.000002268 46 1 -0.000001619 0.000000979 0.000000577 47 1 -0.000002125 0.000001991 0.000000925 48 1 -0.000001926 0.000002091 0.000000277 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005490 RMS 0.000001520 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000003236 RMS 0.000000624 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= -6.89D-09 DEPred=-7.47D-09 R= 9.23D-01 Trust test= 9.23D-01 RLast= 6.80D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 -1 0 -1 ITU= 0 -1 0 0 0 -1 0 0 -1 -1 0 0 0 -1 0 0 0 -1 0 0 ITU= -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 0 0 -1 -1 0 ITU= -1 0 -1 0 0 -1 0 -1 0 -1 -1 -1 0 0 -1 -1 0 0 -1 0 ITU= -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 0 0 Eigenvalues --- 0.00000 0.00012 0.00111 0.00333 0.00388 Eigenvalues --- 0.00521 0.00628 0.00854 0.01052 0.01199 Eigenvalues --- 0.01306 0.01507 0.01626 0.01672 0.01784 Eigenvalues --- 0.01833 0.01915 0.01961 0.02070 0.02132 Eigenvalues --- 0.02165 0.02197 0.02219 0.02251 0.02265 Eigenvalues --- 0.02340 0.02432 0.02502 0.02584 0.02830 Eigenvalues --- 0.02937 0.03246 0.03548 0.03880 0.04163 Eigenvalues --- 0.04386 0.04528 0.04952 0.05203 0.05386 Eigenvalues --- 0.05404 0.05481 0.05943 0.06169 0.06511 Eigenvalues --- 0.07261 0.07744 0.07964 0.08670 0.09519 Eigenvalues --- 0.10072 0.10945 0.12301 0.12960 0.13487 Eigenvalues --- 0.13540 0.13838 0.14270 0.14765 0.15224 Eigenvalues --- 0.15406 0.15741 0.15844 0.15985 0.16354 Eigenvalues --- 0.16666 0.17435 0.17550 0.18464 0.18676 Eigenvalues --- 0.19215 0.19954 0.20425 0.21024 0.21486 Eigenvalues --- 0.21870 0.22328 0.22549 0.22839 0.23377 Eigenvalues --- 0.23823 0.24397 0.25013 0.25314 0.25677 Eigenvalues --- 0.26474 0.26914 0.28062 0.28770 0.29420 Eigenvalues --- 0.29773 0.31333 0.32243 0.32836 0.33012 Eigenvalues --- 0.33459 0.33650 0.34368 0.34527 0.34594 Eigenvalues --- 0.34736 0.34989 0.35322 0.35377 0.35426 Eigenvalues --- 0.35474 0.35631 0.35648 0.35929 0.36238 Eigenvalues --- 0.36548 0.37007 0.37255 0.37614 0.39272 Eigenvalues --- 0.39930 0.41177 0.42040 0.42165 0.42810 Eigenvalues --- 0.44137 0.44898 0.45917 0.46819 0.47074 Eigenvalues --- 0.47285 0.48178 0.48625 0.49166 0.49939 Eigenvalues --- 0.50928 0.51315 0.52084 0.52733 0.57665 Eigenvalues --- 0.59408 0.64431 1.23925 Eigenvalue 1 is 7.44D-12 Eigenvector: D105 D9 D7 D13 D12 1 0.23775 -0.20861 0.20246 0.20199 0.20066 D5 D119 D116 D18 D6 1 0.18369 -0.18188 0.17465 -0.17047 0.17022 En-DIIS/RFO-DIIS IScMMF= 0 using points: 198 197 196 195 194 RFO step: Lambda=-1.87147047D-10. DidBck=T Rises=F RFO-DIIS coefs: 0.08000 0.00442 0.02342 0.59600 0.29616 Iteration 1 RMS(Cart)= 0.00004191 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27540 0.00000 -0.00001 0.00000 -0.00001 3.27539 R2 3.24658 0.00000 0.00000 0.00000 -0.00001 3.24657 R3 2.55986 0.00000 0.00000 0.00000 0.00000 2.55986 R4 2.54146 0.00000 0.00000 0.00000 0.00000 2.54146 R5 2.65406 0.00000 0.00000 0.00000 0.00000 2.65406 R6 1.84110 0.00000 0.00000 0.00000 0.00000 1.84110 R7 2.55558 0.00000 0.00001 0.00000 0.00001 2.55558 R8 2.54013 0.00000 0.00000 0.00000 0.00000 2.54013 R9 2.73568 0.00000 0.00000 0.00000 0.00000 2.73569 R10 2.49454 0.00000 0.00000 0.00000 0.00000 2.49454 R11 2.56897 0.00000 0.00000 0.00000 0.00000 2.56897 R12 2.49730 0.00000 -0.00001 0.00000 0.00000 2.49730 R13 2.46222 0.00000 0.00000 0.00000 0.00000 2.46222 R14 2.60715 0.00000 0.00001 0.00000 0.00001 2.60716 R15 2.19182 0.00000 0.00000 0.00000 0.00000 2.19181 R16 2.04249 0.00000 0.00000 0.00000 0.00000 2.04248 R17 2.04181 0.00000 0.00000 0.00000 0.00000 2.04181 R18 2.93579 0.00000 0.00000 0.00000 0.00000 2.93579 R19 2.06050 0.00000 0.00000 0.00000 0.00000 2.06050 R20 2.06039 0.00000 0.00000 0.00000 0.00000 2.06039 R21 2.95522 0.00000 0.00000 0.00000 0.00000 2.95522 R22 2.88413 0.00000 0.00000 0.00000 0.00000 2.88413 R23 2.90171 0.00000 0.00000 0.00000 0.00000 2.90171 R24 2.84684 0.00000 0.00000 0.00000 0.00000 2.84683 R25 2.06379 0.00000 0.00000 0.00000 0.00000 2.06379 R26 2.06364 0.00000 0.00000 0.00000 0.00000 2.06364 R27 2.06424 0.00000 0.00000 0.00000 0.00000 2.06424 R28 2.06410 0.00000 0.00000 0.00000 0.00000 2.06410 R29 2.58136 0.00000 0.00000 0.00000 0.00000 2.58135 R30 2.04049 0.00000 0.00000 0.00000 0.00000 2.04049 R31 2.78674 0.00000 -0.00001 0.00000 -0.00001 2.78674 R32 2.71258 0.00000 0.00000 0.00000 0.00001 2.71259 R33 2.64609 0.00000 0.00000 0.00000 0.00000 2.64609 R34 2.64536 0.00000 0.00000 0.00000 0.00000 2.64535 R35 2.61841 0.00000 0.00000 0.00000 0.00000 2.61841 R36 2.04921 0.00000 0.00000 0.00000 0.00000 2.04922 R37 2.64503 0.00000 0.00000 0.00000 -0.00001 2.64503 R38 2.04820 0.00000 0.00000 0.00000 0.00000 2.04820 R39 2.64399 0.00000 0.00000 0.00000 0.00000 2.64399 R40 2.61939 0.00000 0.00000 0.00000 0.00000 2.61939 R41 2.04843 0.00000 0.00000 0.00000 0.00000 2.04843 R42 2.04765 0.00000 0.00000 0.00000 0.00000 2.04765 R43 2.63380 0.00000 0.00000 0.00000 0.00000 2.63380 R44 2.63595 0.00000 0.00000 0.00000 0.00000 2.63594 R45 2.61785 0.00000 0.00000 0.00000 0.00000 2.61785 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61718 0.00000 0.00000 0.00000 0.00000 2.61717 R48 2.62747 0.00000 0.00000 0.00000 0.00000 2.62747 R49 2.04688 0.00000 0.00000 0.00000 0.00000 2.04688 R50 2.61597 0.00000 0.00000 0.00000 0.00000 2.61597 R51 2.04730 0.00000 0.00000 0.00000 0.00000 2.04730 A1 1.56332 0.00000 0.00000 0.00000 0.00000 1.56332 A2 1.86063 0.00000 0.00000 0.00000 0.00000 1.86063 A3 1.91280 0.00000 0.00000 0.00000 0.00000 1.91280 A4 2.11298 0.00000 0.00000 0.00000 0.00000 2.11298 A5 2.25553 0.00000 0.00000 0.00000 -0.00001 2.25553 A6 1.78838 0.00000 0.00000 0.00000 0.00000 1.78837 A7 1.78571 0.00000 0.00000 0.00000 0.00000 1.78572 A8 1.95767 0.00000 0.00000 0.00000 0.00000 1.95767 A9 2.00893 0.00000 0.00000 0.00000 0.00000 2.00894 A10 2.12277 0.00000 0.00000 0.00000 0.00000 2.12277 A11 2.15146 0.00000 0.00000 0.00000 0.00000 2.15146 A12 1.92894 0.00000 0.00000 0.00000 0.00000 1.92893 A13 2.14437 0.00000 0.00000 0.00000 0.00000 2.14437 A14 2.20985 0.00000 0.00000 0.00000 0.00000 2.20985 A15 1.95449 0.00000 0.00000 0.00000 0.00000 1.95450 A16 1.90065 0.00000 0.00000 0.00000 0.00000 1.90065 A17 1.86028 0.00000 0.00000 0.00000 0.00000 1.86028 A18 1.93134 0.00000 0.00000 0.00000 0.00000 1.93134 A19 1.91787 0.00000 0.00000 0.00000 0.00000 1.91787 A20 1.89709 0.00000 0.00000 0.00000 0.00000 1.89709 A21 1.91354 0.00000 0.00000 0.00000 0.00000 1.91354 A22 1.92945 0.00000 0.00000 0.00000 0.00000 1.92945 A23 1.86964 0.00000 0.00000 0.00000 0.00000 1.86964 A24 1.91501 0.00000 0.00000 0.00000 0.00000 1.91501 A25 1.90809 0.00000 0.00001 0.00000 0.00001 1.90809 A26 1.92754 0.00000 -0.00001 -0.00001 -0.00001 1.92753 A27 1.94413 0.00000 0.00000 0.00000 -0.00001 1.94412 A28 1.92662 0.00000 0.00000 0.00000 0.00000 1.92663 A29 1.88490 0.00000 0.00000 0.00000 0.00000 1.88490 A30 1.91483 0.00000 0.00000 0.00000 0.00000 1.91484 A31 1.90222 0.00000 0.00000 0.00000 0.00000 1.90222 A32 1.88995 0.00000 0.00000 0.00001 0.00000 1.88995 A33 1.92286 0.00000 -0.00001 0.00000 0.00000 1.92285 A34 1.92531 0.00000 0.00000 0.00000 0.00000 1.92531 A35 1.92877 0.00000 0.00000 0.00000 0.00000 1.92877 A36 1.89866 0.00000 0.00000 0.00000 0.00000 1.89867 A37 1.89667 0.00000 0.00000 0.00000 0.00001 1.89667 A38 1.89083 0.00000 0.00000 0.00000 0.00000 1.89083 A39 1.98478 0.00000 0.00000 0.00000 0.00000 1.98478 A40 2.14639 0.00000 0.00000 0.00000 0.00000 2.14639 A41 2.15193 0.00000 0.00000 0.00000 0.00000 2.15193 A42 1.92595 0.00000 0.00000 0.00000 0.00000 1.92595 A43 2.10974 0.00000 -0.00001 0.00000 -0.00001 2.10973 A44 2.24728 0.00000 0.00001 0.00000 0.00001 2.24729 A45 1.99295 0.00000 0.00000 0.00000 0.00000 1.99295 A46 2.08176 0.00000 0.00000 0.00000 -0.00001 2.08175 A47 2.20843 0.00000 0.00001 0.00000 0.00001 2.20844 A48 2.11336 0.00000 0.00000 0.00000 0.00000 2.11336 A49 2.09043 0.00000 0.00000 0.00000 0.00000 2.09043 A50 2.07939 0.00000 0.00000 0.00000 0.00000 2.07939 A51 2.10630 0.00000 0.00000 0.00000 0.00000 2.10630 A52 2.10029 0.00000 0.00000 0.00000 0.00000 2.10029 A53 2.07645 0.00000 0.00000 0.00000 0.00000 2.07645 A54 2.08794 0.00000 0.00000 0.00000 0.00000 2.08794 A55 2.09922 0.00000 0.00000 0.00000 0.00000 2.09921 A56 2.09599 0.00000 0.00000 0.00000 0.00000 2.09599 A57 2.09184 0.00000 0.00001 0.00000 0.00000 2.09184 A58 2.09286 0.00000 0.00000 0.00000 0.00000 2.09286 A59 2.09848 0.00000 0.00000 0.00000 0.00000 2.09847 A60 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-0.00001 -0.00874 D124 -3.13978 0.00000 0.00000 0.00000 0.00000 -3.13978 Item Value Threshold Converged? Maximum Force 0.000003 0.000002 NO RMS Force 0.000001 0.000001 YES Maximum Displacement 0.000175 0.000006 NO RMS Displacement 0.000042 0.000004 NO Predicted change in Energy=-2.957218D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992903 7.927700 6.677239 2 9 0 -2.007002 10.812367 2.835672 3 9 0 2.412006 9.469408 -0.000129 4 8 0 1.072995 8.393445 4.471220 5 7 0 1.117255 11.169713 5.084452 6 7 0 2.151778 10.906559 5.914743 7 7 0 2.699650 12.550874 4.462378 8 7 0 -0.511388 7.358187 6.486225 9 7 0 3.789803 4.281898 11.978584 10 6 0 3.071518 11.759337 5.503176 11 6 0 1.464060 12.145334 4.227303 12 6 0 -0.104882 10.396147 5.145322 13 6 0 -0.064474 9.169032 4.193438 14 6 0 -1.365189 8.319453 4.372161 15 6 0 -1.373742 7.104247 3.433536 16 6 0 -1.499383 7.859318 5.800358 17 6 0 -2.209271 7.235662 8.040531 18 6 0 -0.890953 7.007100 7.765325 19 6 0 2.997857 4.744251 11.268428 20 6 0 0.109677 6.428962 8.681389 21 6 0 -0.108397 6.398449 10.064215 22 6 0 0.832828 5.843610 10.916353 23 6 0 2.017513 5.316172 10.389611 24 6 0 2.251275 5.348912 9.010524 25 6 0 1.300587 5.902575 8.167329 26 6 0 0.062464 9.652395 2.751363 27 6 0 1.187977 9.325455 1.997132 28 6 0 1.313241 9.799662 0.701557 29 6 0 0.352921 10.600246 0.105795 30 6 0 -0.775607 10.932573 0.846862 31 6 0 -0.899260 10.457754 2.141301 32 1 0 4.042601 11.816662 5.974258 33 1 0 0.794584 12.524739 3.468826 34 1 0 0.904683 7.946528 5.320416 35 1 0 -2.219787 8.957044 4.135834 36 1 0 -2.757793 7.022034 8.945742 37 1 0 -1.011570 6.825575 10.485833 38 1 0 0.658246 5.825462 11.985909 39 1 0 3.169989 4.940410 8.605422 40 1 0 1.475400 5.924240 7.098174 41 1 0 1.961287 8.705429 2.430132 42 1 0 0.485407 10.953757 -0.909446 43 1 0 -1.558938 11.555845 0.432554 44 1 0 -0.946214 11.045171 4.900718 45 1 0 -0.210278 10.061438 6.177623 46 1 0 -0.494564 6.482338 3.614664 47 1 0 -2.270345 6.502884 3.599943 48 1 0 -1.365024 7.426654 2.389963 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.904176 0.000000 3 F 8.727952 5.419681 0.000000 4 O 4.649190 4.244124 4.789948 0.000000 5 N 5.471838 3.865966 5.515467 2.843532 0.000000 6 N 5.993558 5.175423 6.092523 3.092454 1.352357 7 N 7.660581 5.274576 5.430666 4.464336 2.190561 8 N 2.553184 5.243545 7.421339 2.764467 4.375520 9 N 9.348862 12.642896 13.126239 8.980333 10.105125 10 C 7.268911 5.814095 5.997090 4.048241 2.083778 11 C 6.607204 3.970102 5.092186 3.780093 1.344179 12 C 4.096421 3.020892 5.802520 2.419219 1.447662 13 C 4.035575 2.884007 4.879466 1.404469 2.488596 14 C 2.848913 2.997890 5.891224 2.441318 3.846279 15 C 3.717709 3.809018 5.631690 2.953869 5.045651 16 C 1.733262 4.215157 7.178928 2.944322 4.279957 17 C 1.718011 6.318567 9.539289 4.985350 5.939775 18 C 2.539611 6.326698 8.790607 4.078011 5.342969 19 C 8.191615 11.531783 12.233180 7.951336 9.113988 20 C 3.986079 7.607035 9.482288 4.744755 6.035552 21 C 4.704316 8.679817 10.820086 6.054527 7.004657 22 C 6.078630 9.902050 11.610762 6.935351 7.903122 23 C 6.760625 10.171868 11.196057 6.737142 7.951045 24 C 6.292517 9.279606 9.909400 5.591316 7.112086 25 C 4.975495 7.966981 8.981365 4.462898 6.105775 26 C 5.265201 2.373887 3.622780 2.358821 2.976263 27 C 6.429376 3.622423 2.346917 2.646313 3.596920 28 C 7.599730 4.074805 1.344885 4.030574 4.596218 29 C 7.843526 3.614756 2.351562 4.944230 5.069075 30 C 6.923796 2.342252 3.608202 4.795880 4.647185 31 C 5.599933 1.354620 4.065345 3.685062 3.638043 32 H 8.069481 6.888907 6.622820 4.774526 3.125372 33 H 6.765481 3.343948 4.897423 4.260269 2.133180 34 H 4.127044 4.781726 5.735799 0.974268 3.238793 35 H 2.848858 2.275505 6.230748 3.357461 4.114806 36 H 2.453898 7.229334 10.618148 6.047897 6.865042 37 H 4.432352 8.683914 11.343109 6.555853 7.251093 38 H 6.777335 10.756376 12.649867 7.952176 8.740813 39 H 7.114985 9.724769 9.754069 5.780351 7.444135 40 H 4.914953 7.361375 7.989453 3.627643 5.630126 41 H 6.571664 4.511205 2.587080 2.247762 3.718937 42 H 8.877694 4.500889 2.596523 5.987656 6.030977 43 H 7.363137 2.555092 4.506532 5.765299 5.380638 44 H 4.130809 2.333213 6.146460 3.360554 2.075373 45 H 3.541956 3.867913 6.737321 2.709392 2.045884 46 H 4.208341 4.652253 5.517016 2.615963 5.170079 47 H 3.467266 4.384645 6.609478 3.938435 5.954737 48 H 4.613217 3.474745 4.914402 3.348172 5.237602 6 7 8 9 10 6 N 0.000000 7 N 2.261260 0.000000 8 N 4.473253 6.432007 0.000000 9 N 9.129043 11.227544 7.624290 0.000000 10 C 1.320053 1.359440 5.759664 9.917607 0.000000 11 C 2.203401 1.321516 5.649948 11.283841 2.088245 12 C 2.438245 3.602035 3.345515 9.962232 3.475034 13 C 3.300555 4.376021 2.955632 9.967348 4.273118 14 C 4.630522 5.868217 2.474323 10.036606 5.726811 15 C 5.748326 6.878719 3.182302 10.375244 6.761184 16 C 4.757072 6.436829 1.302950 8.885037 6.015946 17 C 6.083848 8.071689 2.305143 7.760275 7.401928 18 C 5.280970 7.384803 1.379648 6.862052 6.588039 19 C 8.206816 10.361207 6.482046 1.159858 9.080473 20 C 5.645652 7.873107 2.463316 5.387458 6.876514 21 C 6.530664 8.781688 3.726327 4.831206 7.723604 22 C 7.238037 9.493482 4.871026 3.508700 8.325266 23 C 7.162046 9.377543 5.079527 2.595297 8.154910 24 C 6.362484 8.529650 4.247538 3.509268 7.353084 25 C 5.553245 7.738470 2.868479 4.832024 6.673498 26 C 3.993136 4.275921 4.420621 11.308267 4.589780 27 C 4.333183 4.331964 5.187479 11.482001 4.665174 28 C 5.394968 4.861591 6.538536 12.796500 5.476076 29 C 6.088809 5.319013 7.208874 13.881527 6.153534 30 C 5.852664 5.269560 6.681950 13.747351 6.096324 31 C 4.873307 4.766624 5.351273 12.525999 5.363152 32 H 2.099296 2.151364 6.393663 9.637868 1.080836 33 H 3.231561 2.148744 6.124012 12.220136 3.147832 34 H 3.266535 5.015788 1.926269 8.129245 4.389315 35 H 5.106438 6.101074 3.316521 10.930731 6.141692 36 H 6.955600 8.969521 3.347919 7.718645 8.262819 37 H 6.896090 9.101330 4.065799 5.634872 8.114215 38 H 8.056503 10.295728 5.827848 3.491316 9.113758 39 H 6.623552 8.677856 4.887655 3.492282 7.492088 40 H 5.165413 7.235916 2.525472 5.645542 6.256194 41 H 4.125988 4.411649 4.937719 10.681012 4.472422 42 H 7.024854 6.025790 8.283579 14.884020 6.961224 43 H 6.651721 5.946859 7.440741 14.657085 6.869770 44 H 3.262670 3.968830 4.036924 10.875104 4.124944 45 H 2.522428 4.196074 2.737420 9.113444 3.756052 46 H 5.645106 6.910047 3.002208 9.651574 6.643052 47 H 6.656262 7.875457 3.486559 10.576379 7.732276 48 H 6.074678 6.861057 4.184823 11.331522 6.938815 11 12 13 14 15 11 C 0.000000 12 C 2.522696 0.000000 13 C 3.346034 1.553553 0.000000 14 C 4.760567 2.549276 1.563837 0.000000 15 C 5.839156 3.921329 2.560268 1.535518 0.000000 16 C 5.443017 2.968031 2.521211 1.506479 2.487522 17 C 7.220731 4.774867 4.810218 3.917143 4.683992 18 C 6.668219 4.355222 4.256218 3.668887 4.359692 19 C 10.329860 8.891757 8.888871 8.909362 9.277176 20 C 7.372256 5.318680 5.261180 4.931392 5.495134 21 C 8.340795 6.338542 6.491848 6.137529 6.787132 22 C 9.211601 7.410108 7.553884 7.333998 7.902577 23 C 9.215087 7.603504 7.587606 7.528086 7.942594 24 C 8.348070 6.779812 6.569652 6.589184 6.879299 25 C 7.383941 5.594645 5.322118 5.229815 5.568200 26 C 3.218325 2.512412 1.526216 2.538093 3.003516 27 C 3.605773 3.567767 2.533153 3.629251 3.682313 28 C 4.237430 4.702544 3.806446 4.778948 4.684960 29 C 4.539686 5.064392 4.351025 5.133790 5.126132 30 C 4.232526 4.383421 3.849072 4.427611 4.658833 31 C 3.575558 3.107889 2.562995 3.125085 3.625054 32 H 3.131893 4.461682 5.200897 6.636368 7.615701 33 H 1.080477 2.854922 3.538900 4.813010 5.838203 34 H 4.374674 2.655280 1.924542 2.488088 3.075870 35 H 4.872812 2.750074 2.166479 1.092113 2.154500 36 H 8.144687 5.732867 5.869238 4.953815 5.683905 37 H 8.578915 6.487844 6.781078 6.303467 7.067087 38 H 10.039228 8.262394 8.510252 8.263379 8.882981 39 H 8.601689 7.243074 6.914375 7.064437 7.216376 40 H 6.851572 5.129217 4.619240 4.608377 4.789530 41 H 3.912800 3.807865 2.725414 3.871162 3.833148 42 H 5.363190 6.108976 5.433879 6.185438 6.093985 43 H 4.887345 5.066494 4.698356 5.102184 5.371863 44 H 2.733728 1.090369 2.190344 2.807926 4.226852 45 H 3.309046 1.090314 2.180513 2.761888 4.198648 46 H 6.023377 4.220506 2.781777 2.169512 1.092032 47 H 6.795337 4.715392 3.510904 2.171532 1.092349 48 H 5.800473 4.242388 2.824860 2.173983 1.092276 16 17 18 19 20 16 C 0.000000 17 C 2.431308 0.000000 18 C 2.226557 1.365994 0.000000 19 C 7.734894 6.613670 5.702198 0.000000 20 C 3.596571 2.537515 1.474679 4.227601 0.000000 21 C 4.716933 3.034781 2.503547 3.719585 1.400249 22 C 5.972913 4.411636 3.775462 2.453548 2.420878 23 C 6.316438 5.202723 4.266766 1.435439 2.792162 24 C 5.538478 4.939351 3.764799 2.453798 2.421009 25 C 4.155866 3.756634 2.486852 3.720114 1.399860 26 C 3.866635 6.243131 5.748600 10.258986 6.749664 27 C 4.882212 7.240939 6.555057 10.498572 7.364217 28 C 6.137880 8.534795 7.909090 11.834436 8.745737 29 C 6.585724 8.991400 8.551392 12.879935 9.539370 30 C 5.874170 8.214098 7.955361 12.694227 9.079981 31 C 4.527772 6.848279 6.598237 11.451466 7.747378 32 H 6.812077 8.021281 7.118972 8.895994 7.198872 33 H 5.697761 7.609071 7.193419 11.234954 8.049745 34 H 2.453056 4.195362 3.175597 7.072114 3.772423 35 H 2.120053 4.267308 4.329120 9.790063 5.699094 36 H 3.489710 1.079778 2.208778 6.611405 2.940068 37 H 4.822889 2.753573 2.729224 4.584743 2.161138 38 H 6.859517 5.077138 4.648615 2.675365 3.403674 39 H 6.179922 5.875688 4.633381 2.675763 3.403978 40 H 3.778648 4.023017 2.686505 4.593611 2.150934 41 H 4.904137 7.143552 6.283620 9.740681 6.905720 42 H 7.650910 10.059205 9.629232 13.898596 10.611270 43 H 6.517759 8.773154 8.654872 13.585962 9.854567 44 H 3.356338 5.095694 4.951266 9.788004 6.059518 45 H 2.579429 3.930828 3.509002 8.030000 4.423358 46 H 2.771822 4.805831 4.202438 8.590579 5.102907 47 H 2.697429 4.501056 4.416714 9.468495 5.611689 48 H 3.440356 5.716480 5.412512 10.249739 6.538515 21 22 23 24 25 21 C 0.000000 22 C 1.385601 0.000000 23 C 2.407634 1.399688 0.000000 24 C 2.789238 2.426706 1.399142 0.000000 25 C 2.414395 2.789159 2.407569 1.386120 0.000000 26 C 8.005946 9.042532 8.998216 7.904933 6.702745 27 C 8.679043 9.581330 9.337890 8.132108 7.056920 28 C 10.062241 10.964635 10.698415 9.472488 8.421710 29 C 10.818412 11.820493 11.681146 10.510683 9.378407 30 C 10.293836 11.396458 11.419700 10.343339 9.121442 31 C 8.937337 10.064393 10.147811 9.122082 7.867783 32 H 7.957108 8.390727 8.114967 7.366108 6.877836 33 H 9.046876 10.005229 10.067584 9.182857 8.135418 34 H 5.091808 5.978456 5.818410 4.709333 3.526953 35 H 6.793385 8.061475 8.385726 7.534695 6.162448 36 H 2.942642 4.261990 5.272407 5.281506 4.281304 37 H 1.084398 2.133403 3.385691 3.873401 3.401979 38 H 2.146849 1.083862 2.157580 3.408483 3.872997 39 H 3.873212 3.408591 2.157018 1.083981 2.147638 40 H 3.395687 3.872712 3.390751 2.142445 1.083569 41 H 8.239234 9.026593 8.651215 7.392690 6.419341 42 H 11.896415 12.887352 12.720000 11.529891 10.419540 43 H 11.021421 12.176216 12.282814 11.252792 9.998155 44 H 6.996833 8.149178 8.469537 7.717630 6.493470 45 H 5.341673 6.429129 6.724689 6.024324 4.851575 46 H 6.461646 7.448799 7.319179 6.159513 4.928027 47 H 6.817018 7.974596 8.117487 7.145004 5.828631 48 H 7.844136 8.946280 8.938124 7.824734 6.542649 26 27 28 29 30 26 C 0.000000 27 C 1.393747 0.000000 28 C 2.405792 1.385308 0.000000 29 C 2.825210 2.428902 1.384948 0.000000 30 C 2.443019 2.785967 2.380733 1.390395 0.000000 31 C 1.394881 2.378958 2.720498 2.394064 1.384310 32 H 5.559910 5.492952 6.270493 7.037916 7.091328 33 H 3.049773 3.543452 3.918269 3.899836 3.446039 34 H 3.196772 3.609143 4.993485 5.876983 5.634938 35 H 2.758432 4.040128 4.998656 5.055705 4.099477 36 H 7.296779 8.316131 9.604953 10.031191 9.209410 37 H 8.304607 9.118413 10.487231 11.129023 10.480118 38 H 10.013851 10.597464 11.981648 12.807376 12.337621 39 H 8.132005 8.174747 9.462078 10.593076 10.567355 40 H 5.898330 6.137712 7.480769 8.486362 8.320416 41 H 2.146034 1.081633 2.145992 3.402898 3.867493 42 H 3.908189 3.404874 2.147690 1.083161 2.162227 43 H 3.410124 3.868861 3.377270 2.162209 1.083387 44 H 2.752632 3.992869 4.928426 4.987684 4.059006 45 H 3.461353 4.469149 5.690074 6.121650 5.430975 46 H 3.332392 3.678406 4.770639 5.476090 5.248267 47 H 4.010176 4.742985 5.666699 5.989906 5.425481 48 H 2.668756 3.205866 3.956639 4.270883 3.875570 31 32 33 34 35 31 C 0.000000 32 H 6.400015 0.000000 33 H 2.983934 4.162712 0.000000 34 H 4.434777 5.025134 4.939688 0.000000 35 H 2.823843 7.125639 4.718027 3.490945 0.000000 36 H 7.845938 8.835357 8.537901 5.235591 5.212382 37 H 9.101459 8.414862 9.218516 5.622285 6.806279 38 H 10.990917 9.137192 10.836955 6.999175 8.928245 39 H 9.422565 7.413994 9.463044 4.995960 8.072190 40 H 7.124770 6.524901 7.563217 2.752415 5.623857 41 H 3.367016 5.154849 4.126404 3.169556 4.522622 42 H 3.386795 7.796385 4.661850 6.930397 6.062986 43 H 2.135602 7.883892 3.961916 6.556508 4.572174 44 H 2.821639 5.161004 2.696260 3.633669 2.562676 45 H 4.113838 4.605339 3.796733 2.539840 3.070296 46 H 4.258933 7.389761 6.180112 2.647893 3.061403 47 H 4.432664 8.586437 6.758233 3.889080 2.512496 48 H 3.076742 7.833375 5.640774 3.742914 2.474022 36 37 38 39 40 36 H 0.000000 37 H 2.336615 0.000000 38 H 4.726915 2.457385 0.000000 39 H 6.291866 4.957341 4.303471 0.000000 40 H 4.747482 4.298100 4.956557 2.472114 0.000000 41 H 8.219289 8.790111 10.065038 7.332839 5.455429 42 H 11.095113 12.212093 13.878741 11.571518 9.507792 43 H 9.719417 11.124005 13.085611 11.529202 9.238651 44 H 5.985789 7.000198 8.945366 8.242333 6.075933 45 H 4.836351 5.447343 7.241133 6.598889 4.561286 46 H 5.816689 6.899136 8.475742 6.380764 4.040677 47 H 5.393022 7.007433 8.908421 7.556015 5.157815 48 H 6.714296 8.125844 9.936781 8.085770 5.700220 41 42 43 44 45 41 H 0.000000 42 H 4.287888 0.000000 43 H 4.950472 2.518496 0.000000 44 H 4.475684 5.984639 4.538801 0.000000 45 H 4.538518 7.176821 6.087525 1.771954 0.000000 46 H 3.518019 6.435954 6.082697 4.762076 4.411297 47 H 4.911860 6.909344 6.005903 4.906904 4.853001 48 H 3.563878 5.172103 4.573759 4.424134 4.756249 46 47 48 46 H 0.000000 47 H 1.775961 0.000000 48 H 1.774635 1.771160 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2319113 0.0729732 0.0655471 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.4766512323 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4341950536 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-13308.chk" B after Tr= -0.000001 -0.000011 0.000016 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 6.55D-15 for 3656. Iteration 1 A*A^-1 deviation from orthogonality is 2.88D-15 for 2415 618. Iteration 1 A^-1*A deviation from unit magnitude is 6.44D-15 for 3672. Iteration 1 A^-1*A deviation from orthogonality is 2.46D-15 for 2928 901. Error on total polarization charges = 0.01037 SCF Done: E(RwB97XD) = -1794.99735037 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 -0.000000245 0.000002337 0.000000947 2 9 0.000000561 0.000001235 0.000001086 3 9 -0.000001697 -0.000000516 -0.000000484 4 8 -0.000000238 -0.000001156 -0.000000066 5 7 -0.000000657 -0.000001349 -0.000001381 6 7 0.000000585 -0.000001809 -0.000000837 7 7 0.000000243 -0.000002179 -0.000000977 8 7 0.000000392 0.000000312 0.000000974 9 7 0.000001129 -0.000003722 -0.000000713 10 6 0.000002276 -0.000000356 -0.000001331 11 6 0.000004612 -0.000000499 0.000001693 12 6 0.000002080 0.000001466 0.000001182 13 6 -0.000000310 0.000001777 0.000000193 14 6 -0.000000258 0.000000947 -0.000000225 15 6 -0.000002691 0.000001545 0.000001550 16 6 -0.000001245 0.000000982 -0.000000660 17 6 0.000001369 0.000000696 0.000001016 18 6 -0.000000198 -0.000000820 0.000000582 19 6 -0.000001498 -0.000001793 -0.000003654 20 6 -0.000001675 0.000001271 -0.000000160 21 6 0.000000710 -0.000000572 -0.000000105 22 6 -0.000000705 -0.000000419 -0.000000346 23 6 0.000000718 -0.000002382 0.000000814 24 6 -0.000000605 -0.000002510 -0.000002034 25 6 -0.000000001 -0.000000534 -0.000001349 26 6 -0.000000409 0.000000005 -0.000000262 27 6 -0.000000337 -0.000000330 -0.000001094 28 6 -0.000000276 -0.000000380 -0.000000459 29 6 -0.000002103 0.000000801 0.000000290 30 6 -0.000000237 0.000001064 0.000000410 31 6 -0.000001488 0.000003324 0.000001075 32 1 0.000002514 -0.000002476 -0.000000599 33 1 0.000001783 -0.000000290 0.000000756 34 1 -0.000000194 -0.000000155 -0.000000362 35 1 -0.000000049 0.000001464 0.000001521 36 1 0.000000454 0.000001677 0.000001454 37 1 0.000001229 0.000000118 0.000000039 38 1 0.000001253 -0.000001345 -0.000000841 39 1 -0.000000909 -0.000002036 -0.000001518 40 1 -0.000000986 -0.000001117 -0.000000509 41 1 -0.000000499 -0.000000870 0.000000058 42 1 -0.000000629 0.000001293 0.000000361 43 1 0.000000387 0.000001610 0.000001393 44 1 0.000001846 0.000000856 0.000000871 45 1 0.000001334 0.000000320 0.000000836 46 1 -0.000001668 0.000000729 0.000000092 47 1 -0.000001983 0.000001900 0.000000773 48 1 -0.000001685 0.000001889 -0.000000002 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004612 RMS 0.000001320 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000002231 RMS 0.000000399 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= -1.17D-10 DEPred=-2.96D-10 R= 3.97D-01 Trust test= 3.97D-01 RLast= 1.86D-04 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 -1 0 ITU= -1 0 -1 0 0 0 -1 0 0 -1 -1 0 0 0 -1 0 0 0 -1 0 ITU= 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 0 0 -1 -1 ITU= 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 -1 0 0 -1 -1 0 0 -1 ITU= 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 0 Eigenvalues --- 0.00000 0.00017 0.00197 0.00399 0.00474 Eigenvalues --- 0.00644 0.00755 0.00946 0.01183 0.01314 Eigenvalues --- 0.01409 0.01604 0.01643 0.01712 0.01831 Eigenvalues --- 0.01893 0.01981 0.02013 0.02073 0.02121 Eigenvalues --- 0.02170 0.02181 0.02237 0.02258 0.02296 Eigenvalues --- 0.02351 0.02493 0.02549 0.02673 0.02879 Eigenvalues --- 0.02934 0.03072 0.03509 0.04058 0.04188 Eigenvalues --- 0.04490 0.04799 0.05061 0.05342 0.05408 Eigenvalues --- 0.05455 0.05559 0.06203 0.06381 0.06710 Eigenvalues --- 0.07488 0.07827 0.08360 0.08791 0.10111 Eigenvalues --- 0.10435 0.12149 0.12670 0.12987 0.13463 Eigenvalues --- 0.13741 0.14157 0.14399 0.15151 0.15295 Eigenvalues --- 0.15508 0.15560 0.15901 0.15987 0.16327 Eigenvalues --- 0.17225 0.17619 0.17702 0.18703 0.19226 Eigenvalues --- 0.19580 0.20376 0.20941 0.21064 0.21640 Eigenvalues --- 0.22023 0.22268 0.22750 0.23110 0.23415 Eigenvalues --- 0.23985 0.24595 0.24891 0.25125 0.25978 Eigenvalues --- 0.26748 0.27191 0.28040 0.29029 0.29363 Eigenvalues --- 0.30518 0.30942 0.32795 0.32960 0.33457 Eigenvalues --- 0.33496 0.33871 0.34375 0.34507 0.34576 Eigenvalues --- 0.34824 0.35262 0.35372 0.35452 0.35486 Eigenvalues --- 0.35563 0.35660 0.35751 0.36190 0.36294 Eigenvalues --- 0.36876 0.37112 0.37455 0.38127 0.39298 Eigenvalues --- 0.40126 0.41274 0.41988 0.42660 0.43198 Eigenvalues --- 0.44773 0.45684 0.45972 0.46694 0.47535 Eigenvalues --- 0.47764 0.48174 0.49115 0.49713 0.50095 Eigenvalues --- 0.51054 0.51309 0.52720 0.53121 0.58017 Eigenvalues --- 0.59483 0.64307 1.24821 Eigenvalue 1 is 1.84D-11 Eigenvector: D75 D16 D76 D15 D61 1 0.22632 0.20046 0.19984 0.18619 0.18572 D55 D60 D62 D54 D56 1 0.18041 0.17782 0.17705 0.17252 0.17175 En-DIIS/RFO-DIIS IScMMF= 0 using points: 199 198 197 196 195 RFO step: Lambda=-8.20205103D-11. DidBck=T Rises=F RFO-DIIS coefs: 0.04669 0.01942 0.00705 0.05632 0.87052 Iteration 1 RMS(Cart)= 0.00009460 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 3.27539 0.00000 0.00000 0.00001 0.00001 3.27540 R2 3.24657 0.00000 0.00000 0.00000 0.00000 3.24657 R3 2.55986 0.00000 0.00000 0.00000 0.00000 2.55986 R4 2.54146 0.00000 0.00000 0.00000 0.00000 2.54146 R5 2.65406 0.00000 0.00000 0.00000 0.00000 2.65406 R6 1.84110 0.00000 0.00000 -0.00002 -0.00002 1.84108 R7 2.55558 0.00000 0.00000 0.00001 0.00001 2.55559 R8 2.54013 0.00000 0.00000 0.00000 0.00000 2.54013 R9 2.73569 0.00000 -0.00001 -0.00001 -0.00002 2.73567 R10 2.49454 0.00000 0.00000 0.00000 0.00001 2.49454 R11 2.56897 0.00000 0.00000 0.00000 0.00000 2.56897 R12 2.49730 0.00000 0.00000 -0.00001 -0.00002 2.49728 R13 2.46222 0.00000 0.00000 0.00000 0.00000 2.46222 R14 2.60716 0.00000 0.00000 0.00001 0.00001 2.60716 R15 2.19181 0.00000 0.00000 0.00000 0.00000 2.19181 R16 2.04248 0.00000 0.00000 0.00000 0.00000 2.04249 R17 2.04181 0.00000 0.00000 0.00000 0.00000 2.04181 R18 2.93579 0.00000 0.00000 0.00000 0.00000 2.93579 R19 2.06050 0.00000 0.00000 0.00001 0.00001 2.06051 R20 2.06039 0.00000 0.00000 0.00001 0.00001 2.06040 R21 2.95522 0.00000 0.00000 0.00000 0.00000 2.95522 R22 2.88413 0.00000 0.00000 -0.00001 -0.00001 2.88412 R23 2.90171 0.00000 0.00000 0.00000 -0.00001 2.90170 R24 2.84683 0.00000 0.00000 -0.00001 0.00000 2.84683 R25 2.06379 0.00000 0.00000 0.00001 0.00000 2.06380 R26 2.06364 0.00000 0.00000 -0.00001 0.00000 2.06364 R27 2.06424 0.00000 0.00000 0.00000 0.00000 2.06424 R28 2.06410 0.00000 0.00000 0.00001 0.00001 2.06411 R29 2.58135 0.00000 0.00000 0.00000 0.00000 2.58135 R30 2.04049 0.00000 0.00000 0.00000 0.00001 2.04049 R31 2.78674 0.00000 0.00000 -0.00001 -0.00001 2.78673 R32 2.71259 0.00000 0.00000 0.00002 0.00001 2.71260 R33 2.64609 0.00000 0.00000 0.00000 0.00000 2.64608 R34 2.64535 0.00000 0.00000 0.00000 0.00000 2.64536 R35 2.61841 0.00000 0.00000 -0.00001 -0.00001 2.61839 R36 2.04922 0.00000 0.00000 0.00001 0.00000 2.04922 R37 2.64503 0.00000 0.00000 0.00000 0.00000 2.64503 R38 2.04820 0.00000 0.00000 0.00000 0.00000 2.04820 R39 2.64399 0.00000 0.00000 0.00000 0.00001 2.64400 R40 2.61939 0.00000 0.00000 0.00000 0.00000 2.61938 R41 2.04843 0.00000 0.00000 0.00000 0.00000 2.04843 R42 2.04765 0.00000 0.00000 0.00000 0.00000 2.04765 R43 2.63380 0.00000 0.00000 0.00000 0.00001 2.63381 R44 2.63594 0.00000 0.00000 -0.00001 0.00000 2.63594 R45 2.61785 0.00000 0.00000 0.00000 0.00000 2.61786 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61717 0.00000 0.00000 0.00000 0.00001 2.61718 R48 2.62747 0.00000 0.00000 0.00000 0.00000 2.62746 R49 2.04688 0.00000 0.00000 0.00000 0.00000 2.04688 R50 2.61597 0.00000 0.00000 0.00000 0.00000 2.61596 R51 2.04730 0.00000 0.00000 0.00000 0.00000 2.04730 A1 1.56332 0.00000 0.00000 0.00000 0.00000 1.56333 A2 1.86063 0.00000 0.00000 0.00001 0.00001 1.86064 A3 1.91280 0.00000 0.00000 -0.00001 -0.00001 1.91279 A4 2.11298 0.00000 0.00000 0.00001 0.00001 2.11299 A5 2.25553 0.00000 0.00001 -0.00001 0.00000 2.25553 A6 1.78837 0.00000 0.00000 0.00000 0.00000 1.78837 A7 1.78572 0.00000 0.00000 0.00000 0.00000 1.78572 A8 1.95767 0.00000 0.00000 0.00000 0.00001 1.95767 A9 2.00894 0.00000 0.00000 0.00000 0.00000 2.00893 A10 2.12277 0.00000 0.00000 0.00000 0.00000 2.12277 A11 2.15146 0.00000 0.00000 0.00000 0.00000 2.15146 A12 1.92893 0.00000 0.00000 0.00001 0.00001 1.92895 A13 2.14437 0.00000 0.00000 -0.00001 -0.00002 2.14436 A14 2.20985 0.00000 0.00000 0.00000 0.00000 2.20985 A15 1.95450 0.00000 0.00000 0.00001 0.00000 1.95450 A16 1.90065 0.00000 0.00000 -0.00002 -0.00002 1.90062 A17 1.86028 0.00000 0.00000 0.00001 0.00001 1.86029 A18 1.93134 0.00000 0.00000 -0.00002 -0.00002 1.93131 A19 1.91787 0.00000 0.00000 0.00000 0.00001 1.91788 A20 1.89709 0.00000 0.00000 0.00002 0.00002 1.89711 A21 1.91354 0.00000 0.00000 0.00002 0.00002 1.91356 A22 1.92945 0.00000 0.00000 -0.00001 -0.00001 1.92944 A23 1.86964 0.00000 0.00000 0.00000 0.00000 1.86963 A24 1.91501 0.00000 0.00000 -0.00001 -0.00001 1.91499 A25 1.90809 0.00000 0.00000 0.00000 0.00000 1.90809 A26 1.92753 0.00000 0.00001 0.00001 0.00001 1.92755 A27 1.94412 0.00000 0.00000 0.00001 0.00001 1.94413 A28 1.92663 0.00000 0.00000 0.00001 0.00001 1.92664 A29 1.88490 0.00000 0.00000 -0.00001 -0.00001 1.88489 A30 1.91484 0.00000 0.00000 0.00000 0.00000 1.91484 A31 1.90222 0.00000 0.00000 0.00000 0.00000 1.90222 A32 1.88995 0.00000 -0.00001 -0.00001 -0.00001 1.88994 A33 1.92285 0.00000 0.00000 -0.00001 -0.00001 1.92284 A34 1.92531 0.00000 0.00000 0.00001 0.00001 1.92532 A35 1.92877 0.00000 0.00000 0.00001 0.00001 1.92878 A36 1.89867 0.00000 0.00000 -0.00001 0.00000 1.89866 A37 1.89667 0.00000 0.00000 -0.00001 -0.00001 1.89667 A38 1.89083 0.00000 0.00000 0.00000 0.00000 1.89083 A39 1.98478 0.00000 0.00000 -0.00001 -0.00001 1.98477 A40 2.14639 0.00000 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0.00000 0.00001 2.08164 A79 2.11828 0.00000 0.00000 -0.00001 -0.00001 2.11827 A80 2.08327 0.00000 0.00000 0.00000 0.00000 2.08328 A81 2.08377 0.00000 0.00000 0.00000 0.00000 2.08377 A82 2.05169 0.00000 0.00000 0.00000 0.00001 2.05170 A83 2.14768 0.00000 0.00000 0.00000 -0.00001 2.14767 A84 3.14150 0.00000 0.00000 0.00003 0.00003 3.14153 A85 3.14190 0.00000 0.00000 -0.00002 -0.00002 3.14188 D1 0.00026 0.00000 0.00000 -0.00004 -0.00004 0.00021 D2 3.12761 0.00000 0.00001 -0.00002 -0.00001 3.12760 D3 0.00807 0.00000 0.00000 0.00001 0.00001 0.00808 D4 -3.11308 0.00000 -0.00001 -0.00002 -0.00002 -3.11311 D5 1.26436 0.00000 -0.00001 -0.00013 -0.00014 1.26422 D6 -0.84908 0.00000 -0.00001 -0.00012 -0.00013 -0.84921 D7 -2.95011 0.00000 -0.00001 -0.00012 -0.00014 -2.95024 D8 0.00508 0.00000 0.00000 0.00002 0.00002 0.00510 D9 3.08665 0.00000 0.00001 -0.00007 -0.00006 3.08659 D10 -0.00609 0.00000 0.00000 -0.00003 -0.00003 -0.00612 D11 -3.14016 0.00000 0.00000 -0.00002 -0.00001 -3.14017 D12 -3.08130 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3.13921 0.00000 0.00000 0.00000 0.00000 3.13921 D87 -3.11602 0.00000 0.00000 -0.00001 -0.00002 -3.11604 D88 0.01590 0.00000 0.00000 0.00000 0.00000 0.01591 D89 3.13798 0.00000 0.00000 0.00003 0.00002 3.13800 D90 0.00040 0.00000 0.00000 -0.00001 0.00000 0.00039 D91 0.00603 0.00000 0.00000 0.00001 0.00000 0.00604 D92 -3.13155 0.00000 0.00000 -0.00002 -0.00003 -3.13157 D93 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D94 0.00318 0.00000 0.00000 0.00001 0.00000 0.00318 D95 -0.00402 0.00000 0.00000 0.00003 0.00003 -0.00399 D96 3.14075 0.00000 -0.00001 0.00004 0.00003 3.14078 D97 -0.00001 0.00000 0.00000 -0.00002 -0.00003 -0.00003 D98 -3.13508 0.00000 0.00000 0.00000 0.00000 -3.13508 D99 3.13840 0.00000 0.00000 -0.00003 -0.00003 3.13838 D100 0.00334 0.00000 0.00001 -0.00001 0.00000 0.00333 D101 -3.10967 0.00000 0.00002 0.00000 0.00002 -3.10965 D102 0.02719 0.00000 0.00001 0.00000 0.00001 0.02720 D103 0.00176 0.00000 0.00000 0.00000 0.00000 0.00175 D104 3.13862 0.00000 -0.00001 0.00000 -0.00001 3.13861 D105 -0.02212 0.00000 -0.00002 -0.00005 -0.00008 -0.02220 D106 3.10873 0.00000 -0.00002 -0.00001 -0.00003 3.10870 D107 -3.13279 0.00000 -0.00001 -0.00005 -0.00006 -3.13285 D108 -0.00194 0.00000 0.00000 -0.00001 -0.00001 -0.00195 D109 3.13917 0.00000 0.00000 0.00002 0.00002 3.13919 D110 -0.00043 0.00000 0.00000 0.00001 0.00002 -0.00042 D111 0.00235 0.00000 0.00001 0.00002 0.00003 0.00237 D112 -3.13726 0.00000 0.00001 0.00001 0.00002 -3.13724 D113 -3.14043 0.00000 0.00000 -0.00002 -0.00002 -3.14044 D114 0.00063 0.00000 -0.00001 -0.00002 -0.00003 0.00061 D115 -0.00083 0.00000 0.00000 -0.00001 -0.00002 -0.00084 D116 3.14023 0.00000 -0.00002 -0.00001 -0.00002 3.14021 D117 0.00068 0.00000 0.00000 0.00000 0.00000 0.00069 D118 3.14116 0.00000 0.00000 0.00001 0.00001 3.14117 D119 -3.14037 0.00000 0.00002 0.00000 0.00001 -3.14036 D120 0.00011 0.00000 0.00001 0.00001 0.00002 0.00013 D121 3.13176 0.00000 0.00000 0.00005 0.00005 3.13181 D122 0.00072 0.00000 0.00000 0.00001 0.00001 0.00073 D123 -0.00874 0.00000 0.00001 0.00004 0.00005 -0.00869 D124 -3.13978 0.00000 0.00000 0.00000 0.00000 -3.13978 Item Value Threshold Converged? Maximum Force 0.000002 0.000002 NO RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000552 0.000006 NO RMS Displacement 0.000095 0.000004 NO Predicted change in Energy=-2.238482D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992910 7.927571 6.677197 2 9 0 -2.006961 10.812420 2.835724 3 9 0 2.411968 9.469360 -0.000160 4 8 0 1.072987 8.393385 4.471182 5 7 0 1.117242 11.169698 5.084438 6 7 0 2.151860 10.906465 5.914592 7 7 0 2.699585 12.550887 4.462292 8 7 0 -0.511363 7.358185 6.486243 9 7 0 3.789821 4.282028 11.978683 10 6 0 3.071567 11.759263 5.502982 11 6 0 1.463980 12.145367 4.227317 12 6 0 -0.104869 10.396110 5.145333 13 6 0 -0.064468 9.169007 4.193431 14 6 0 -1.365188 8.319443 4.372164 15 6 0 -1.373803 7.104274 3.433496 16 6 0 -1.499366 7.859262 5.800346 17 6 0 -2.209291 7.235514 8.040489 18 6 0 -0.890958 7.007012 7.765314 19 6 0 2.997854 4.744346 11.268529 20 6 0 0.109680 6.428940 8.681402 21 6 0 -0.108424 6.398433 10.064222 22 6 0 0.832801 5.843652 10.916387 23 6 0 2.017515 5.316240 10.389680 24 6 0 2.251299 5.348947 9.010593 25 6 0 1.300617 5.902579 8.167374 26 6 0 0.062471 9.652395 2.751368 27 6 0 1.187963 9.325416 1.997119 28 6 0 1.313240 9.799663 0.701558 29 6 0 0.352963 10.600336 0.105842 30 6 0 -0.775539 10.932695 0.846932 31 6 0 -0.899216 10.457828 2.141349 32 1 0 4.042701 11.816554 5.973966 33 1 0 0.794423 12.524824 3.468939 34 1 0 0.904733 7.946552 5.320425 35 1 0 -2.219783 8.957062 4.135889 36 1 0 -2.757823 7.021862 8.945692 37 1 0 -1.011626 6.825525 10.485818 38 1 0 0.658200 5.825506 11.985940 39 1 0 3.170024 4.940439 8.605518 40 1 0 1.475453 5.924216 7.098221 41 1 0 1.961244 8.705338 2.430100 42 1 0 0.485469 10.953894 -0.909381 43 1 0 -1.558833 11.556026 0.432647 44 1 0 -0.946207 11.045129 4.900717 45 1 0 -0.210252 10.061393 6.177637 46 1 0 -0.494657 6.482319 3.614612 47 1 0 -2.270433 6.502941 3.599874 48 1 0 -1.365055 7.426708 2.389927 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.904219 0.000000 3 F 8.727939 5.419685 0.000000 4 O 4.649194 4.244117 4.789937 0.000000 5 N 5.471893 3.865877 5.515488 2.843581 0.000000 6 N 5.993666 5.175333 6.092391 3.092405 1.352362 7 N 7.660637 5.274425 5.430655 4.464384 2.190561 8 N 2.553182 5.243552 7.421344 2.764467 4.375505 9 N 9.348859 12.642879 13.126293 8.980368 10.105112 10 C 7.269011 5.813968 5.996941 4.048218 2.083783 11 C 6.607237 3.969977 5.092275 3.780173 1.344178 12 C 4.096471 3.020855 5.802537 2.419241 1.447654 13 C 4.035596 2.884000 4.879462 1.404471 2.488593 14 C 2.848897 2.997909 5.891218 2.441305 3.846264 15 C 3.717650 3.809011 5.631668 2.953875 5.045650 16 C 1.733265 4.215184 7.178915 2.944310 4.279970 17 C 1.718012 6.318605 9.539295 4.985375 5.939854 18 C 2.539612 6.326726 8.790624 4.078041 5.343025 19 C 8.191612 11.531778 12.233249 7.951386 9.113991 20 C 3.986075 7.607037 9.482310 4.744782 6.035570 21 C 4.704302 8.679799 10.820109 6.054557 7.004675 22 C 6.078611 9.902021 11.610794 6.935380 7.903120 23 C 6.760616 10.171856 11.196105 6.737178 7.951041 24 C 6.292516 9.279619 9.909455 5.591357 7.112097 25 C 4.975499 7.967001 8.981405 4.462932 6.105789 26 C 5.265217 2.373883 3.622781 2.358815 2.976234 27 C 6.429370 3.622427 2.346920 2.646297 3.596931 28 C 7.599732 4.074810 1.344883 4.030559 4.596200 29 C 7.843548 3.614758 2.351562 4.944215 5.068996 30 C 6.923835 2.342255 3.608201 4.795866 4.647069 31 C 5.599971 1.354618 4.065350 3.685055 3.637944 32 H 8.069606 6.888778 6.622597 4.774478 3.125379 33 H 6.765467 3.343806 4.897649 4.260384 2.133170 34 H 4.127083 4.781725 5.735793 0.974260 3.238752 35 H 2.848829 2.275538 6.230768 3.357452 4.114758 36 H 2.453903 7.229373 10.618157 6.047927 6.865126 37 H 4.432334 8.683891 11.343130 6.555886 7.251125 38 H 6.777317 10.756340 12.649900 7.952210 8.740814 39 H 7.114994 9.724807 9.754152 5.780410 7.444165 40 H 4.914973 7.361428 7.989501 3.627687 5.630162 41 H 6.571635 4.511205 2.587093 2.247739 3.718995 42 H 8.877721 4.500892 2.596521 5.987641 6.030885 43 H 7.363197 2.555102 4.506524 5.765287 5.380501 44 H 4.130865 2.333142 6.146462 3.360564 2.075354 45 H 3.542025 3.867893 6.737338 2.709417 2.045890 46 H 4.208260 4.652258 5.517015 2.615988 5.170119 47 H 3.467198 4.384627 6.609445 3.938453 5.954737 48 H 4.613183 3.474741 4.914352 3.348154 5.237572 6 7 8 9 10 6 N 0.000000 7 N 2.261261 0.000000 8 N 4.473236 6.432008 0.000000 9 N 9.129035 11.227590 7.624292 0.000000 10 C 1.320056 1.359439 5.759660 9.917643 0.000000 11 C 2.203396 1.321506 5.649941 11.283851 2.088236 12 C 2.438247 3.602023 3.345485 9.962193 3.475031 13 C 3.300495 4.376001 2.955635 9.967359 4.273062 14 C 4.630486 5.868188 2.474341 10.036631 5.726771 15 C 5.748286 6.878699 3.182379 10.375370 6.761139 16 C 4.757095 6.436841 1.302951 8.885041 6.015967 17 C 6.083992 8.071787 2.305144 7.760270 7.402075 18 C 5.281066 7.384884 1.379652 6.862048 6.588145 19 C 8.206830 10.361270 6.482054 1.159857 9.080531 20 C 5.645703 7.873165 2.463313 5.387461 6.876589 21 C 6.530748 8.781755 3.726314 4.831216 7.723713 22 C 7.238090 9.493536 4.871013 3.508719 8.325352 23 C 7.162058 9.377594 5.079526 2.595302 8.154961 24 C 6.362477 8.529710 4.247550 3.509263 7.353117 25 C 5.553244 7.738523 2.868494 4.832018 6.673529 26 C 3.993022 4.275849 4.420631 11.308286 4.589655 27 C 4.333060 4.331944 5.187479 11.482031 4.665045 28 C 5.394814 4.861513 6.538545 12.796535 5.475895 29 C 6.088623 5.318829 7.208892 13.881548 6.153296 30 C 5.852481 5.269331 6.681971 13.747355 6.096084 31 C 4.873161 4.766449 5.351291 12.526001 5.362968 32 H 2.099301 2.151364 6.393667 9.637928 1.080838 33 H 3.231554 2.148737 6.123999 12.220140 3.147824 34 H 3.266412 5.015754 1.926301 8.129260 4.389221 35 H 5.106390 6.101007 3.316515 10.930723 6.141633 36 H 6.955767 8.969632 3.347923 7.718638 8.262990 37 H 6.896218 9.101413 4.065783 5.634884 8.114363 38 H 8.056577 10.295790 5.827834 3.491336 9.113867 39 H 6.623535 8.677936 4.887682 3.492262 7.492115 40 H 5.165396 7.235979 2.525514 5.645528 6.256209 41 H 4.125891 4.411712 4.937702 10.681049 4.472346 42 H 7.024651 6.025576 8.283602 14.884043 6.960957 43 H 6.651533 5.946588 7.440772 14.657083 6.869513 44 H 3.262697 3.968793 4.036898 10.875068 4.124951 45 H 2.522482 4.196086 2.737378 9.113384 3.756096 46 H 5.645089 6.910084 3.002280 9.651721 6.643044 47 H 6.656247 7.875436 3.486674 10.576557 7.732251 48 H 6.074592 6.860992 4.184888 11.331637 6.938715 11 12 13 14 15 11 C 0.000000 12 C 2.522685 0.000000 13 C 3.346045 1.553554 0.000000 14 C 4.760554 2.549263 1.563835 0.000000 15 C 5.839159 3.921321 2.560270 1.535515 0.000000 16 C 5.443026 2.968040 2.521218 1.506477 2.487519 17 C 7.220793 4.774923 4.810251 3.917144 4.683978 18 C 6.668272 4.355253 4.256250 3.668901 4.359730 19 C 10.329886 8.891730 8.888895 8.909394 9.277305 20 C 7.372281 5.318670 5.261195 4.931406 5.495208 21 C 8.340813 6.338525 6.491856 6.137528 6.787188 22 C 9.211604 7.410072 7.553888 7.334000 7.902653 23 C 9.215101 7.603471 7.587619 7.528107 7.942707 24 C 8.348109 6.779795 6.569679 6.589222 6.879429 25 C 7.383978 5.594635 5.322145 5.229853 5.568320 26 C 3.218317 2.512406 1.526212 2.538101 3.003515 27 C 3.605841 3.567779 2.533147 3.629243 3.682295 28 C 4.237456 4.702544 3.806440 4.778953 4.684956 29 C 4.539608 5.064365 4.351016 5.133812 5.126154 30 C 4.232378 4.383374 3.849061 4.427645 4.658867 31 C 3.575436 3.107847 2.562987 3.125117 3.625079 32 H 3.131885 4.461685 5.200831 6.636326 7.615647 33 H 1.080478 2.854898 3.538939 4.813000 5.838221 34 H 4.374664 2.655237 1.924542 2.488129 3.075981 35 H 4.872757 2.750036 2.166475 1.092115 2.154498 36 H 8.144752 5.732926 5.869274 4.953817 5.683890 37 H 8.578938 6.487840 6.781088 6.303456 7.067115 38 H 10.039231 8.262361 8.510255 8.263377 8.883050 39 H 8.601757 7.243077 6.914423 7.064496 7.216534 40 H 6.851638 5.129233 4.619289 4.608442 4.789677 41 H 3.912935 3.807889 2.725405 3.871134 3.833111 42 H 5.363093 6.108943 5.433870 6.185466 6.094018 43 H 4.887151 5.066441 4.698349 5.102232 5.371911 44 H 2.733678 1.090373 2.190332 2.807896 4.226809 45 H 3.309041 1.090318 2.180523 2.761884 4.198656 46 H 6.023436 4.220521 2.781796 2.169501 1.092030 47 H 6.795329 4.715387 3.510912 2.171539 1.092350 48 H 5.800447 4.242367 2.824847 2.173992 1.092280 16 17 18 19 20 16 C 0.000000 17 C 2.431316 0.000000 18 C 2.226565 1.365992 0.000000 19 C 7.734903 6.613662 5.702196 0.000000 20 C 3.596572 2.537509 1.474673 4.227604 0.000000 21 C 4.716925 3.034772 2.503538 3.719587 1.400247 22 C 5.972903 4.411620 3.775449 2.453555 2.420873 23 C 6.316439 5.202711 4.266758 1.435446 2.792159 24 C 5.538488 4.939342 3.764795 2.453806 2.421009 25 C 4.155879 3.756630 2.486851 3.720119 1.399862 26 C 3.866643 6.243158 5.748630 10.259019 6.749681 27 C 4.882200 7.240949 6.555073 10.498617 7.364231 28 C 6.137878 8.534811 7.909112 11.834485 8.745756 29 C 6.585741 8.991429 8.551423 12.879972 9.539390 30 C 5.874200 8.214137 7.955396 12.694245 9.079996 31 C 4.527801 6.848317 6.598271 11.451482 7.747393 32 H 6.812107 8.021461 7.119102 8.896079 7.198975 33 H 5.697753 7.609084 7.193442 11.234970 8.049748 34 H 2.453087 4.195411 3.175646 7.072145 3.772456 35 H 2.120043 4.267287 4.329111 9.790060 5.699077 36 H 3.489721 1.079781 2.208777 6.611390 2.940065 37 H 4.822878 2.753566 2.729220 4.584744 2.161140 38 H 6.859506 5.077126 4.648605 2.675363 3.403671 39 H 6.179945 5.875684 4.633384 2.675766 3.403984 40 H 3.778681 4.023022 2.686515 4.593612 2.150940 41 H 4.904102 7.143543 6.283620 9.740732 6.905726 42 H 7.650932 10.059238 9.629267 13.898636 10.611293 43 H 6.517806 8.773208 8.654917 13.585976 9.854588 44 H 3.356347 5.095755 4.951299 9.787979 6.059511 45 H 2.579447 3.930899 3.509035 8.029951 4.423336 46 H 2.771795 4.805795 4.202462 8.590730 5.102983 47 H 2.697448 4.501051 4.416778 9.468674 5.611803 48 H 3.440363 5.716479 5.412550 10.249860 6.538581 21 22 23 24 25 21 C 0.000000 22 C 1.385595 0.000000 23 C 2.407630 1.399690 0.000000 24 C 2.789238 2.426710 1.399144 0.000000 25 C 2.414395 2.789158 2.407567 1.386118 0.000000 26 C 8.005955 9.042537 8.998236 7.904969 6.702779 27 C 8.679055 9.581345 9.337918 8.132146 7.056950 28 C 10.062255 10.964652 10.698448 9.472534 8.421747 29 C 10.818420 11.820499 11.681170 10.510726 9.378447 30 C 10.293833 11.396449 11.419709 10.343372 9.121478 31 C 8.937335 10.064382 10.147818 9.122111 7.867816 32 H 7.957264 8.390860 8.115047 7.366150 6.877874 33 H 9.046853 10.005199 10.067586 9.182899 8.135456 34 H 5.091834 5.978475 5.818434 4.709367 3.526991 35 H 6.793346 8.061436 8.385713 7.534707 6.162463 36 H 2.942633 4.261972 5.272391 5.281493 4.281298 37 H 1.084401 2.133395 3.385687 3.873403 3.401982 38 H 2.146848 1.083862 2.157577 3.408484 3.872995 39 H 3.873214 3.408596 2.157020 1.083984 2.147643 40 H 3.395690 3.872710 3.390747 2.142437 1.083570 41 H 8.239245 9.026611 8.651246 7.392725 6.419361 42 H 11.896424 12.887359 12.720027 11.529938 10.419584 43 H 11.021419 12.176204 12.282821 11.252826 9.998195 44 H 6.996817 8.149143 8.469506 7.717618 6.493465 45 H 5.341646 6.429078 6.724635 6.024286 4.851547 46 H 6.461709 7.448890 7.319310 6.159660 4.928158 47 H 6.817111 7.974716 8.117649 7.145183 5.828798 48 H 7.844187 8.946349 8.938227 7.824853 6.542757 26 27 28 29 30 26 C 0.000000 27 C 1.393750 0.000000 28 C 2.405792 1.385310 0.000000 29 C 2.825205 2.428904 1.384951 0.000000 30 C 2.443011 2.785968 2.380734 1.390393 0.000000 31 C 1.394878 2.378965 2.720505 2.394066 1.384309 32 H 5.559762 5.492778 6.270255 7.037630 7.091059 33 H 3.049838 3.543634 3.918428 3.899868 3.445951 34 H 3.196773 3.609133 4.993479 5.876980 5.634935 35 H 2.758454 4.040143 4.998686 5.055754 4.099537 36 H 7.296809 8.316144 9.604972 10.031222 9.209450 37 H 8.304613 9.118424 10.487242 11.129026 10.480110 38 H 10.013855 10.597479 11.981665 12.807377 12.337605 39 H 8.132066 8.174811 9.462151 10.593147 10.567415 40 H 5.898387 6.137756 7.480823 8.486428 8.320483 41 H 2.146036 1.081634 2.146000 3.402905 3.867495 42 H 3.908185 3.404876 2.147692 1.083161 2.162227 43 H 3.410118 3.868861 3.377267 2.162200 1.083385 44 H 2.752607 3.992866 4.928410 4.987636 4.058933 45 H 3.461355 4.469161 5.690077 6.121632 5.430943 46 H 3.332411 3.678409 4.770655 5.476129 5.248313 47 H 4.010170 4.742963 5.666686 5.989918 5.425507 48 H 2.668736 3.205822 3.956612 4.270896 3.875605 31 32 33 34 35 31 C 0.000000 32 H 6.399815 0.000000 33 H 2.983853 4.162705 0.000000 34 H 4.434778 5.025024 4.939710 0.000000 35 H 2.823895 7.125582 4.717964 3.490967 0.000000 36 H 7.845977 8.835573 8.537907 5.235641 5.212359 37 H 9.101452 8.415069 9.218482 5.622315 6.806225 38 H 10.990902 9.137359 10.836915 6.999194 8.928198 39 H 9.422621 7.414013 9.463130 4.996009 8.072228 40 H 7.124835 6.524903 7.563301 2.752476 5.623907 41 H 3.367021 5.154718 4.126637 3.169534 4.522617 42 H 3.386797 7.796060 4.661862 6.930394 6.063042 43 H 2.135602 7.883608 3.961749 6.556510 4.572250 44 H 2.821567 5.161024 2.696160 3.633636 2.562612 45 H 4.113813 4.605397 3.796697 2.539794 3.070260 46 H 4.258972 7.389738 6.180195 2.648031 3.061396 47 H 4.432681 8.586411 6.758222 3.889214 2.512487 48 H 3.076766 7.833257 5.640780 3.742993 2.474051 36 37 38 39 40 36 H 0.000000 37 H 2.336609 0.000000 38 H 4.726901 2.457381 0.000000 39 H 6.291854 4.957346 4.303471 0.000000 40 H 4.747484 4.298108 4.956555 2.472111 0.000000 41 H 8.219284 8.790122 10.065060 7.332899 5.455455 42 H 11.095147 12.212096 13.878743 11.571594 9.507861 43 H 9.719473 11.123998 13.085590 11.529263 9.238726 44 H 5.985854 7.000192 8.945333 8.242340 6.075954 45 H 4.836424 5.447335 7.241086 6.598867 4.561284 46 H 5.816653 6.899169 8.475825 6.380942 4.040835 47 H 5.393014 7.007488 8.908530 7.556220 5.158005 48 H 6.714295 8.125871 9.936844 8.085917 5.700351 41 42 43 44 45 41 H 0.000000 42 H 4.287896 0.000000 43 H 4.950473 2.518487 0.000000 44 H 4.475695 5.984585 4.538720 0.000000 45 H 4.538537 7.176797 6.087488 1.771975 0.000000 46 H 3.518000 6.436004 6.082752 4.762059 4.411321 47 H 4.911824 6.909368 6.005945 4.906857 4.853019 48 H 3.563815 5.172129 4.573813 4.424079 4.756247 46 47 48 46 H 0.000000 47 H 1.775957 0.000000 48 H 1.774631 1.771165 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2319138 0.0729730 0.0655466 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.4777386767 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4352824217 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-13308.chk" B after Tr= 0.000121 -0.000050 0.000044 Rot= 1.000000 0.000002 0.000001 -0.000003 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 6.77D-15 for 907. Iteration 1 A*A^-1 deviation from orthogonality is 2.83D-15 for 3673 3560. Iteration 1 A^-1*A deviation from unit magnitude is 6.55D-15 for 907. Iteration 1 A^-1*A deviation from orthogonality is 2.43D-15 for 2928 901. Error on total polarization charges = 0.01037 SCF Done: E(RwB97XD) = -1794.99735037 A.U. after 5 cycles NFock= 5 Conv=0.57D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000001001 -0.000000680 0.000000859 2 9 0.000000430 0.000003780 0.000001861 3 9 -0.000000557 -0.000000236 -0.000000509 4 8 0.000002532 0.000005313 -0.000004993 5 7 0.000010896 -0.000002836 -0.000000661 6 7 0.000001059 0.000000195 -0.000001243 7 7 0.000008789 -0.000002361 -0.000001855 8 7 -0.000000964 -0.000006620 -0.000002650 9 7 0.000002002 -0.000005289 0.000001853 10 6 0.000000072 -0.000001125 0.000003332 11 6 -0.000007804 0.000001633 -0.000001681 12 6 -0.000001140 0.000001567 0.000001049 13 6 -0.000001108 -0.000003128 0.000003562 14 6 -0.000003411 0.000004031 -0.000003226 15 6 -0.000002215 -0.000000028 -0.000001336 16 6 -0.000000698 0.000004301 0.000007061 17 6 -0.000000840 0.000001165 0.000002204 18 6 0.000000788 0.000009840 -0.000002769 19 6 -0.000004476 0.000002540 -0.000010133 20 6 0.000000122 -0.000003413 -0.000000660 21 6 -0.000004128 0.000003283 -0.000000159 22 6 0.000005661 -0.000004848 0.000002458 23 6 0.000001266 -0.000005693 0.000002358 24 6 0.000001927 -0.000002731 0.000002823 25 6 -0.000001212 -0.000001164 -0.000003054 26 6 0.000002926 -0.000000796 0.000000680 27 6 -0.000002110 0.000002319 -0.000002368 28 6 -0.000002663 -0.000000153 0.000000832 29 6 0.000001414 -0.000000310 0.000001506 30 6 -0.000001464 0.000002555 -0.000001070 31 6 -0.000001882 -0.000001656 -0.000001865 32 1 0.000001634 -0.000003128 -0.000001001 33 1 0.000002261 0.000000584 0.000000548 34 1 -0.000002877 -0.000004367 0.000004584 35 1 0.000000630 0.000000776 0.000000935 36 1 0.000000956 0.000001140 -0.000000834 37 1 0.000002287 -0.000000038 -0.000001202 38 1 0.000000768 -0.000000556 -0.000000859 39 1 -0.000002192 -0.000000572 -0.000001423 40 1 -0.000002024 -0.000000132 -0.000000476 41 1 -0.000001002 -0.000000684 -0.000000892 42 1 -0.000001303 0.000000637 0.000000479 43 1 -0.000000865 0.000002138 0.000001504 44 1 0.000002947 -0.000001671 0.000004347 45 1 0.000000668 0.000001683 -0.000002023 46 1 -0.000000276 -0.000000475 0.000000036 47 1 -0.000001454 0.000003180 0.000001091 48 1 -0.000002368 0.000002028 0.000002978 ------------------------------------------------------------------- Cartesian Forces: Max 0.000010896 RMS 0.000002946 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000006535 RMS 0.000001371 Search for a local minimum. Step number 200 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 DE= 2.23D-09 DEPred=-2.24D-10 R=-9.98D+00 Trust test=-9.98D+00 RLast= 5.63D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 -1 ITU= 0 -1 0 -1 0 0 0 -1 0 0 -1 -1 0 0 0 -1 0 0 0 -1 ITU= 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 0 0 -1 ITU= -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 -1 0 0 -1 -1 0 0 ITU= -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 Eigenvalues --- 0.00000 0.00140 0.00184 0.00389 0.00417 Eigenvalues --- 0.00551 0.00754 0.00961 0.01095 0.01233 Eigenvalues --- 0.01351 0.01482 0.01596 0.01671 0.01763 Eigenvalues --- 0.01832 0.01916 0.02021 0.02115 0.02152 Eigenvalues --- 0.02164 0.02183 0.02227 0.02243 0.02293 Eigenvalues --- 0.02365 0.02446 0.02539 0.02641 0.02886 Eigenvalues --- 0.02941 0.03034 0.03447 0.03899 0.04225 Eigenvalues --- 0.04470 0.04668 0.04947 0.05325 0.05440 Eigenvalues --- 0.05483 0.05550 0.06140 0.06320 0.06588 Eigenvalues --- 0.07220 0.07552 0.07974 0.08580 0.09956 Eigenvalues --- 0.10285 0.12106 0.12446 0.12839 0.13289 Eigenvalues --- 0.13770 0.14100 0.14467 0.15039 0.15249 Eigenvalues --- 0.15337 0.15812 0.15919 0.15946 0.16147 Eigenvalues --- 0.16414 0.17655 0.17750 0.18665 0.18865 Eigenvalues --- 0.19530 0.20361 0.20967 0.21152 0.21693 Eigenvalues --- 0.21974 0.22065 0.22529 0.23153 0.23402 Eigenvalues --- 0.23824 0.24528 0.24764 0.25358 0.25694 Eigenvalues --- 0.26516 0.27230 0.27625 0.28798 0.29289 Eigenvalues --- 0.30402 0.31470 0.32019 0.33038 0.33091 Eigenvalues --- 0.33412 0.33972 0.34049 0.34521 0.34562 Eigenvalues --- 0.34924 0.35115 0.35326 0.35440 0.35485 Eigenvalues --- 0.35581 0.35604 0.35732 0.36070 0.36211 Eigenvalues --- 0.36723 0.37149 0.37387 0.38092 0.39266 Eigenvalues --- 0.39527 0.41152 0.42251 0.42735 0.43240 Eigenvalues --- 0.44323 0.45343 0.45992 0.46727 0.47453 Eigenvalues --- 0.48026 0.48415 0.48958 0.49418 0.49827 Eigenvalues --- 0.50677 0.51341 0.52716 0.53247 0.58010 Eigenvalues --- 0.59682 0.64439 1.25118 Eigenvalue 1 is 2.01D-11 Eigenvector: D5 D6 D7 D75 D76 1 0.31836 0.29742 0.29633 0.28856 0.28675 D61 D55 D58 D60 D62 1 0.17374 0.16568 0.16479 0.15420 0.14717 En-DIIS/RFO-DIIS IScMMF= 0 using points: 200 199 198 197 196 RFO step: Lambda=-1.00947027D-09. DidBck=T Rises=F RFO-DIIS coefs: 0.03210 0.29241 0.19786 0.01494 0.46269 Iteration 1 RMS(Cart)= 0.00016225 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 3.27540 0.00000 0.00000 0.00001 0.00001 3.27540 R2 3.24657 0.00000 0.00000 0.00000 0.00000 3.24657 R3 2.55986 0.00000 0.00000 -0.00002 -0.00001 2.55984 R4 2.54146 0.00000 0.00000 0.00001 0.00002 2.54148 R5 2.65406 0.00000 0.00000 0.00001 0.00001 2.65407 R6 1.84108 0.00001 0.00002 0.00003 0.00005 1.84114 R7 2.55559 0.00000 -0.00001 0.00001 0.00000 2.55559 R8 2.54013 0.00000 0.00000 -0.00001 -0.00001 2.54011 R9 2.73567 0.00000 0.00001 0.00000 0.00001 2.73568 R10 2.49454 0.00000 0.00000 0.00001 0.00001 2.49455 R11 2.56897 0.00000 0.00000 0.00001 0.00001 2.56898 R12 2.49728 0.00001 0.00002 0.00000 0.00002 2.49730 R13 2.46222 0.00000 0.00000 0.00001 0.00001 2.46223 R14 2.60716 0.00000 -0.00001 -0.00001 -0.00002 2.60714 R15 2.19181 0.00000 0.00000 0.00000 0.00001 2.19182 R16 2.04249 0.00000 0.00000 0.00000 0.00000 2.04249 R17 2.04181 0.00000 0.00000 -0.00002 -0.00002 2.04178 R18 2.93579 0.00000 0.00000 0.00000 0.00000 2.93579 R19 2.06051 0.00000 -0.00001 -0.00001 -0.00002 2.06048 R20 2.06040 0.00000 -0.00001 0.00000 -0.00001 2.06039 R21 2.95522 0.00000 0.00001 0.00003 0.00003 2.95525 R22 2.88412 0.00000 0.00001 0.00001 0.00001 2.88414 R23 2.90170 0.00000 0.00000 -0.00001 0.00000 2.90170 R24 2.84683 0.00000 0.00000 -0.00001 0.00000 2.84683 R25 2.06380 0.00000 -0.00001 -0.00002 -0.00003 2.06377 R26 2.06364 0.00000 0.00000 0.00000 0.00000 2.06364 R27 2.06424 0.00000 0.00000 0.00000 -0.00001 2.06424 R28 2.06411 0.00000 -0.00001 0.00000 -0.00001 2.06410 R29 2.58135 0.00000 0.00000 0.00001 0.00001 2.58136 R30 2.04049 0.00000 0.00000 0.00001 0.00001 2.04050 R31 2.78673 0.00000 0.00001 -0.00002 -0.00001 2.78672 R32 2.71260 -0.00001 -0.00002 -0.00002 -0.00003 2.71256 R33 2.64608 0.00000 0.00000 0.00000 0.00000 2.64608 R34 2.64536 0.00000 0.00000 0.00000 0.00000 2.64536 R35 2.61839 0.00001 0.00001 0.00001 0.00002 2.61841 R36 2.04922 0.00000 0.00000 0.00000 -0.00001 2.04922 R37 2.64503 0.00000 0.00000 0.00000 0.00000 2.64503 R38 2.04820 0.00000 0.00000 0.00000 0.00000 2.04820 R39 2.64400 0.00000 0.00000 0.00000 0.00000 2.64400 R40 2.61938 0.00000 0.00000 0.00001 0.00001 2.61939 R41 2.04843 0.00000 0.00000 0.00000 -0.00001 2.04843 R42 2.04765 0.00000 0.00000 0.00000 0.00000 2.04765 R43 2.63381 0.00000 0.00000 -0.00001 -0.00001 2.63379 R44 2.63594 0.00000 0.00001 -0.00001 0.00000 2.63594 R45 2.61786 0.00000 0.00000 0.00001 0.00000 2.61786 R46 2.04399 0.00000 0.00000 0.00001 0.00001 2.04400 R47 2.61718 0.00000 0.00000 0.00001 0.00000 2.61718 R48 2.62746 0.00000 0.00000 0.00000 0.00000 2.62747 R49 2.04688 0.00000 0.00000 0.00001 0.00001 2.04689 R50 2.61596 0.00000 0.00000 0.00000 0.00000 2.61596 R51 2.04730 0.00000 0.00000 0.00000 0.00000 2.04730 A1 1.56333 0.00000 0.00000 0.00000 0.00000 1.56333 A2 1.86064 0.00000 -0.00001 0.00000 -0.00001 1.86063 A3 1.91279 0.00000 0.00001 0.00000 0.00001 1.91280 A4 2.11299 0.00000 -0.00001 0.00000 -0.00001 2.11298 A5 2.25553 0.00000 0.00001 -0.00001 0.00000 2.25553 A6 1.78837 0.00000 0.00000 0.00000 0.00000 1.78837 A7 1.78572 0.00000 0.00000 0.00000 0.00000 1.78571 A8 1.95767 0.00000 -0.00001 0.00000 0.00000 1.95767 A9 2.00893 0.00000 0.00000 0.00000 0.00000 2.00893 A10 2.12277 0.00000 0.00000 -0.00001 -0.00002 2.12276 A11 2.15146 0.00000 0.00000 0.00002 0.00002 2.15148 A12 1.92895 0.00000 -0.00001 0.00000 -0.00001 1.92894 A13 2.14436 0.00000 0.00001 -0.00001 0.00001 2.14436 A14 2.20985 0.00000 0.00000 0.00000 0.00000 2.20985 A15 1.95450 0.00000 0.00000 -0.00002 -0.00003 1.95447 A16 1.90062 0.00000 0.00002 0.00001 0.00003 1.90065 A17 1.86029 0.00000 -0.00001 0.00003 0.00001 1.86031 A18 1.93131 0.00000 0.00002 0.00001 0.00003 1.93134 A19 1.91788 0.00000 -0.00001 0.00004 0.00004 1.91791 A20 1.89711 0.00000 -0.00002 -0.00006 -0.00008 1.89703 A21 1.91356 0.00000 -0.00003 -0.00002 -0.00005 1.91351 A22 1.92944 0.00000 0.00001 -0.00002 0.00000 1.92943 A23 1.86963 0.00000 0.00000 -0.00002 -0.00002 1.86962 A24 1.91499 0.00000 0.00001 0.00005 0.00006 1.91506 A25 1.90809 0.00000 0.00000 -0.00001 0.00000 1.90809 A26 1.92755 0.00000 -0.00001 0.00001 0.00000 1.92755 A27 1.94413 0.00000 0.00000 0.00001 0.00001 1.94414 A28 1.92664 0.00000 -0.00001 -0.00003 -0.00004 1.92660 A29 1.88489 0.00000 0.00000 0.00002 0.00002 1.88491 A30 1.91484 0.00000 0.00000 0.00002 0.00002 1.91486 A31 1.90222 0.00000 0.00000 -0.00001 -0.00001 1.90221 A32 1.88994 0.00000 0.00001 -0.00001 0.00000 1.88994 A33 1.92284 0.00000 0.00001 0.00002 0.00003 1.92287 A34 1.92532 0.00000 -0.00001 -0.00001 -0.00002 1.92530 A35 1.92878 0.00000 -0.00001 -0.00004 -0.00006 1.92873 A36 1.89866 0.00000 0.00001 0.00001 0.00001 1.89868 A37 1.89667 0.00000 0.00001 0.00001 0.00002 1.89669 A38 1.89083 0.00000 0.00000 0.00000 0.00001 1.89083 A39 1.98477 0.00000 0.00001 -0.00001 0.00000 1.98477 A40 2.14637 0.00000 0.00002 0.00002 0.00004 2.14641 A41 2.15196 0.00000 -0.00003 -0.00002 -0.00004 2.15191 A42 1.92595 0.00000 0.00000 0.00000 0.00000 1.92595 A43 2.10974 0.00000 0.00000 0.00000 0.00000 2.10973 A44 2.24728 0.00000 0.00000 0.00001 0.00001 2.24729 A45 1.99294 0.00000 0.00000 0.00000 0.00001 1.99295 A46 2.08175 0.00000 0.00000 0.00003 0.00003 2.08178 A47 2.20844 0.00000 0.00000 -0.00003 -0.00004 2.20841 A48 2.11336 0.00000 0.00000 -0.00002 -0.00002 2.11334 A49 2.09043 0.00000 0.00000 0.00003 0.00003 2.09046 A50 2.07939 0.00000 0.00000 -0.00001 -0.00001 2.07938 A51 2.10631 0.00000 0.00000 0.00001 0.00001 2.10631 A52 2.10029 0.00000 0.00000 0.00001 0.00001 2.10030 A53 2.07644 0.00000 0.00001 -0.00002 -0.00002 2.07643 A54 2.08794 0.00000 0.00000 0.00000 0.00000 2.08794 A55 2.09922 0.00000 -0.00001 -0.00001 -0.00002 2.09920 A56 2.09599 0.00000 0.00001 0.00002 0.00003 2.09601 A57 2.09184 0.00000 0.00000 -0.00003 -0.00003 2.09182 A58 2.09286 0.00000 0.00000 0.00003 0.00003 2.09289 A59 2.09847 0.00000 0.00000 0.00000 0.00000 2.09847 A60 2.08788 0.00000 0.00000 0.00000 0.00000 2.08788 A61 2.09571 0.00000 0.00000 0.00000 0.00001 2.09572 A62 2.09959 0.00000 -0.00001 0.00000 -0.00001 2.09958 A63 2.10633 0.00000 0.00000 0.00001 0.00000 2.10634 A64 2.08527 0.00000 -0.00001 0.00000 -0.00001 2.08526 A65 2.09157 0.00000 0.00001 -0.00001 0.00000 2.09157 A66 2.09924 0.00000 0.00001 -0.00003 -0.00002 2.09921 A67 2.13976 0.00000 0.00000 0.00003 0.00003 2.13979 A68 2.04378 0.00000 -0.00001 0.00000 -0.00001 2.04377 A69 2.09303 0.00000 0.00000 0.00001 0.00001 2.09304 A70 2.08884 0.00000 0.00000 -0.00001 -0.00001 2.08883 A71 2.10131 0.00000 0.00000 0.00000 -0.00001 2.10130 A72 2.06891 0.00000 0.00000 0.00001 0.00000 2.06891 A73 2.07603 0.00000 0.00000 0.00001 0.00001 2.07604 A74 2.13824 0.00000 0.00000 -0.00001 -0.00001 2.13823 A75 2.06201 0.00000 0.00000 0.00000 0.00000 2.06201 A76 2.10255 0.00000 0.00000 -0.00002 -0.00002 2.10253 A77 2.11863 0.00000 0.00000 0.00002 0.00002 2.11865 A78 2.08164 0.00000 -0.00001 0.00000 0.00000 2.08163 A79 2.11827 0.00000 0.00001 0.00000 0.00001 2.11828 A80 2.08328 0.00000 -0.00001 0.00000 0.00000 2.08327 A81 2.08377 0.00000 0.00000 0.00001 0.00001 2.08378 A82 2.05170 0.00000 -0.00001 -0.00001 -0.00002 2.05168 A83 2.14767 0.00000 0.00000 0.00000 0.00001 2.14768 A84 3.14153 0.00000 -0.00003 0.00008 0.00004 3.14157 A85 3.14188 0.00000 0.00002 0.00007 0.00009 3.14196 D1 0.00021 0.00000 0.00004 0.00000 0.00004 0.00025 D2 3.12760 0.00000 0.00001 0.00016 0.00017 3.12778 D3 0.00808 0.00000 -0.00001 -0.00002 -0.00003 0.00805 D4 -3.11311 0.00000 0.00002 -0.00003 -0.00001 -3.11311 D5 1.26422 0.00000 0.00013 0.00032 0.00045 1.26467 D6 -0.84921 0.00000 0.00012 0.00029 0.00040 -0.84881 D7 -2.95024 0.00000 0.00012 0.00029 0.00041 -2.94983 D8 0.00510 0.00000 -0.00002 0.00003 0.00001 0.00511 D9 3.08659 0.00000 0.00007 -0.00004 0.00003 3.08662 D10 -0.00612 0.00000 0.00003 -0.00001 0.00002 -0.00610 D11 -3.14017 0.00000 0.00002 -0.00003 -0.00001 -3.14018 D12 -3.08125 0.00000 -0.00006 0.00007 0.00000 -3.08125 D13 0.06789 0.00000 -0.00008 0.00005 -0.00002 0.06786 D14 -1.58252 0.00000 -0.00015 -0.00002 -0.00017 -1.58269 D15 2.55908 0.00000 -0.00019 -0.00002 -0.00021 2.55887 D16 0.51535 0.00000 -0.00017 0.00003 -0.00013 0.51522 D17 1.48597 0.00000 -0.00004 -0.00011 -0.00015 1.48582 D18 -0.65562 0.00000 -0.00008 -0.00011 -0.00019 -0.65581 D19 -2.69935 0.00000 -0.00006 -0.00006 -0.00011 -2.69946 D20 -0.00261 0.00000 0.00000 -0.00004 -0.00004 -0.00265 D21 3.13198 0.00000 0.00002 -0.00006 -0.00004 3.13194 D22 -0.00088 0.00000 0.00002 0.00003 0.00005 -0.00084 D23 -3.13534 0.00000 0.00000 0.00006 0.00005 -3.13529 D24 0.00416 0.00000 -0.00003 -0.00001 -0.00004 0.00412 D25 3.13786 0.00000 -0.00002 0.00001 -0.00001 3.13784 D26 -0.00846 0.00000 -0.00006 0.00003 -0.00003 -0.00850 D27 -3.13580 0.00000 -0.00003 -0.00014 -0.00017 -3.13597 D28 0.01510 0.00000 0.00005 -0.00004 0.00001 0.01511 D29 -3.13629 0.00000 -0.00001 0.00011 0.00009 -3.13619 D30 0.95269 0.00000 -0.00004 0.00010 0.00006 0.95275 D31 3.07482 0.00000 -0.00004 0.00010 0.00007 3.07489 D32 -1.09206 0.00000 -0.00004 0.00015 0.00011 -1.09195 D33 3.07676 0.00000 -0.00001 0.00010 0.00010 3.07685 D34 -1.08430 0.00000 0.00000 0.00010 0.00010 -1.08420 D35 1.03201 0.00000 0.00000 0.00014 0.00015 1.03215 D36 -1.11126 0.00000 -0.00002 0.00006 0.00004 -1.11122 D37 1.01087 0.00000 -0.00001 0.00006 0.00004 1.01091 D38 3.12718 0.00000 -0.00001 0.00010 0.00009 3.12726 D39 -1.04231 0.00000 0.00002 -0.00005 -0.00003 -1.04234 D40 1.08949 0.00000 0.00001 -0.00003 -0.00002 1.08946 D41 -3.13058 0.00000 0.00002 -0.00005 -0.00003 -3.13061 D42 3.12829 0.00000 0.00004 -0.00004 -0.00001 3.12828 D43 -1.02309 0.00000 0.00003 -0.00003 0.00000 -1.02310 D44 1.04002 0.00000 0.00004 -0.00004 -0.00001 1.04001 D45 1.02373 0.00000 0.00003 -0.00008 -0.00005 1.02368 D46 -3.12765 0.00000 0.00002 -0.00006 -0.00004 -3.12770 D47 -1.06454 0.00000 0.00003 -0.00008 -0.00005 -1.06459 D48 -0.02876 0.00000 -0.00002 0.00004 0.00001 -0.02875 D49 -3.13846 0.00000 -0.00003 -0.00003 -0.00006 -3.13852 D50 2.04350 0.00000 -0.00005 0.00000 -0.00006 2.04345 D51 -1.06619 0.00000 -0.00006 -0.00007 -0.00013 -1.06632 D52 -2.13100 0.00000 -0.00004 0.00007 0.00003 -2.13097 D53 1.04249 0.00000 -0.00004 0.00000 -0.00004 1.04245 D54 1.00709 0.00000 -0.00004 0.00011 0.00007 1.00716 D55 3.10355 0.00000 -0.00003 0.00013 0.00010 3.10365 D56 -1.08911 0.00000 -0.00004 0.00011 0.00006 -1.08905 D57 -1.13152 0.00000 -0.00002 0.00012 0.00010 -1.13142 D58 0.96494 0.00000 -0.00002 0.00015 0.00013 0.96508 D59 3.05547 0.00000 -0.00003 0.00012 0.00009 3.05556 D60 3.08505 0.00000 -0.00003 0.00013 0.00009 3.08514 D61 -1.10168 0.00000 -0.00003 0.00015 0.00012 -1.10155 D62 0.98885 0.00000 -0.00004 0.00012 0.00008 0.98893 D63 2.36973 0.00000 -0.00007 -0.00015 -0.00021 2.36952 D64 -0.78742 0.00000 -0.00009 0.00003 -0.00007 -0.78748 D65 -1.76450 0.00000 -0.00008 -0.00014 -0.00022 -1.76472 D66 1.36154 0.00000 -0.00011 0.00004 -0.00007 1.36147 D67 0.30971 0.00000 -0.00007 -0.00015 -0.00022 0.30949 D68 -2.84744 0.00000 -0.00010 0.00003 -0.00007 -2.84751 D69 -0.01464 0.00000 -0.00002 0.00004 0.00002 -0.01462 D70 3.13759 0.00000 0.00005 -0.00013 -0.00007 3.13751 D71 3.10449 0.00000 -0.00005 0.00004 -0.00001 3.10449 D72 -0.02647 0.00000 0.00002 -0.00012 -0.00010 -0.02656 D73 2.83189 0.00000 0.00009 0.00012 0.00021 2.83210 D74 -0.30751 0.00000 0.00010 0.00013 0.00023 -0.30728 D75 -0.32082 0.00000 0.00001 0.00029 0.00031 -0.32052 D76 2.82297 0.00000 0.00003 0.00030 0.00033 2.82329 D77 3.13259 0.00000 -0.00001 0.00003 0.00002 3.13262 D78 -0.02754 0.00000 0.00000 0.00002 0.00002 -0.02753 D79 -0.01118 0.00000 -0.00002 0.00003 0.00001 -0.01118 D80 3.11187 0.00000 -0.00001 0.00001 0.00000 3.11186 D81 -3.13622 0.00000 -0.00002 0.00002 0.00001 -3.13621 D82 -0.00115 0.00000 0.00001 -0.00006 -0.00006 -0.00121 D83 0.00753 0.00000 0.00000 0.00003 0.00003 0.00756 D84 -3.14059 0.00000 0.00002 -0.00006 -0.00004 -3.14063 D85 0.00726 0.00000 0.00002 -0.00004 -0.00002 0.00724 D86 3.13921 0.00000 0.00001 -0.00001 -0.00001 3.13920 D87 -3.11604 0.00000 0.00001 -0.00003 -0.00002 -3.11605 D88 0.01591 0.00000 0.00000 0.00001 0.00000 0.01591 D89 3.13800 0.00000 -0.00002 -0.00002 -0.00004 3.13796 D90 0.00039 0.00000 0.00001 0.00000 0.00001 0.00040 D91 0.00604 0.00000 -0.00001 -0.00005 -0.00006 0.00598 D92 -3.13157 0.00000 0.00002 -0.00003 -0.00001 -3.13158 D93 -3.14159 0.00000 0.00000 0.00007 0.00007 -3.14152 D94 0.00318 0.00000 -0.00001 0.00007 0.00006 0.00324 D95 -0.00399 0.00000 -0.00003 0.00005 0.00002 -0.00396 D96 3.14078 0.00000 -0.00004 0.00005 0.00002 3.14080 D97 -0.00003 0.00000 0.00003 -0.00007 -0.00004 -0.00008 D98 -3.13508 0.00000 0.00000 0.00002 0.00002 -3.13505 D99 3.13838 0.00000 0.00003 -0.00007 -0.00003 3.13834 D100 0.00333 0.00000 0.00001 0.00002 0.00003 0.00336 D101 -3.10965 0.00000 0.00000 -0.00001 -0.00001 -3.10967 D102 0.02720 0.00000 0.00000 0.00000 0.00000 0.02720 D103 0.00175 0.00000 0.00000 0.00006 0.00005 0.00181 D104 3.13861 0.00000 0.00000 0.00007 0.00007 3.13868 D105 -0.02220 0.00000 0.00005 0.00001 0.00007 -0.02213 D106 3.10870 0.00000 0.00002 0.00002 0.00004 3.10874 D107 -3.13285 0.00000 0.00005 -0.00005 0.00000 -3.13285 D108 -0.00195 0.00000 0.00001 -0.00004 -0.00003 -0.00197 D109 3.13919 0.00000 -0.00002 -0.00001 -0.00003 3.13917 D110 -0.00042 0.00000 -0.00001 -0.00001 -0.00002 -0.00044 D111 0.00237 0.00000 -0.00002 -0.00002 -0.00004 0.00233 D112 -3.13724 0.00000 -0.00002 -0.00002 -0.00004 -3.13728 D113 -3.14044 0.00000 0.00002 -0.00005 -0.00003 -3.14047 D114 0.00061 0.00000 0.00002 0.00000 0.00002 0.00062 D115 -0.00084 0.00000 0.00002 -0.00005 -0.00003 -0.00087 D116 3.14021 0.00000 0.00001 0.00000 0.00001 3.14022 D117 0.00069 0.00000 -0.00001 0.00006 0.00006 0.00074 D118 3.14117 0.00000 -0.00002 0.00004 0.00003 3.14120 D119 -3.14036 0.00000 0.00000 0.00001 0.00001 -3.14035 D120 0.00013 0.00000 -0.00001 -0.00001 -0.00002 0.00011 D121 3.13181 0.00000 -0.00005 -0.00001 -0.00005 3.13176 D122 0.00073 0.00000 -0.00001 -0.00002 -0.00003 0.00070 D123 -0.00869 0.00000 -0.00004 0.00001 -0.00003 -0.00872 D124 -3.13978 0.00000 0.00000 0.00000 0.00000 -3.13978 Item Value Threshold Converged? Maximum Force 0.000007 0.000002 NO RMS Force 0.000001 0.000001 NO Maximum Displacement 0.000714 0.000006 NO RMS Displacement 0.000162 0.000004 NO Predicted change in Energy=-2.435826D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992937 7.927695 6.677319 2 9 0 -2.006994 10.812461 2.835630 3 9 0 2.412145 9.469372 0.000087 4 8 0 1.072857 8.393345 4.471259 5 7 0 1.117224 11.169613 5.084473 6 7 0 2.151810 10.906440 5.914685 7 7 0 2.699619 12.550685 4.462208 8 7 0 -0.511474 7.358003 6.486101 9 7 0 3.789948 4.282261 11.978636 10 6 0 3.071545 11.759185 5.503019 11 6 0 1.463996 12.145179 4.227258 12 6 0 -0.104914 10.396062 5.145438 13 6 0 -0.064583 9.168991 4.193494 14 6 0 -1.365329 8.319415 4.372135 15 6 0 -1.373940 7.104308 3.433389 16 6 0 -1.499500 7.859170 5.800296 17 6 0 -2.209223 7.235660 8.040567 18 6 0 -0.890950 7.006973 7.765234 19 6 0 2.997962 4.744569 11.268491 20 6 0 0.109718 6.428937 8.681304 21 6 0 -0.108416 6.398367 10.064118 22 6 0 0.832841 5.843648 10.916302 23 6 0 2.017605 5.316337 10.389609 24 6 0 2.251414 5.349090 9.010528 25 6 0 1.300718 5.902695 8.167299 26 6 0 0.062439 9.652428 2.751446 27 6 0 1.187965 9.325429 1.997270 28 6 0 1.313355 9.799679 0.701721 29 6 0 0.353125 10.600364 0.105938 30 6 0 -0.775451 10.932694 0.846932 31 6 0 -0.899211 10.457841 2.141346 32 1 0 4.042647 11.816517 5.974063 33 1 0 0.794478 12.524562 3.468826 34 1 0 0.904398 7.946175 5.320315 35 1 0 -2.219914 8.957032 4.135892 36 1 0 -2.757673 7.022136 8.945856 37 1 0 -1.011659 6.825365 10.485714 38 1 0 0.658190 5.825471 11.985845 39 1 0 3.170167 4.940650 8.605456 40 1 0 1.475565 5.924349 7.098150 41 1 0 1.961194 8.705310 2.430296 42 1 0 0.485723 10.953913 -0.909280 43 1 0 -1.558725 11.556011 0.432588 44 1 0 -0.946261 11.045094 4.900941 45 1 0 -0.210266 10.061350 6.177743 46 1 0 -0.494854 6.482266 3.614507 47 1 0 -2.270635 6.503045 3.599650 48 1 0 -1.365102 7.426865 2.389865 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.904338 0.000000 3 F 8.727949 5.419684 0.000000 4 O 4.649109 4.244159 4.789875 0.000000 5 N 5.471802 3.865953 5.515308 2.843530 0.000000 6 N 5.993576 5.175428 6.092242 3.092453 1.352361 7 N 7.660545 5.274408 5.430254 4.464292 2.190558 8 N 2.553188 5.243643 7.421172 2.764349 4.375567 9 N 9.348833 12.642888 13.125933 8.980217 10.104878 10 C 7.268923 5.814018 5.996692 4.048229 2.083781 11 C 6.607134 3.969954 5.091945 3.780050 1.344171 12 C 4.096360 3.021011 5.802498 2.419201 1.447661 13 C 4.035525 2.884051 4.879454 1.404475 2.488574 14 C 2.848933 2.997977 5.891224 2.441321 3.846314 15 C 3.717822 3.808999 5.631654 2.953914 5.045660 16 C 1.733268 4.215296 7.178867 2.944266 4.280033 17 C 1.718012 6.318684 9.539173 4.985203 5.939675 18 C 2.539613 6.326791 8.790413 4.077848 5.342923 19 C 8.191582 11.531784 12.232902 7.951224 9.113751 20 C 3.986062 7.607079 9.482032 4.744577 6.035418 21 C 4.704222 8.679853 10.819843 6.054371 7.004559 22 C 6.078553 9.902072 11.610505 6.935211 7.902975 23 C 6.760608 10.171891 11.195781 6.737016 7.950849 24 C 6.292558 9.279646 9.909118 5.591194 7.111877 25 C 4.975554 7.967023 8.981080 4.462731 6.105564 26 C 5.265216 2.373882 3.622790 2.358812 2.976145 27 C 6.429343 3.622413 2.346929 2.646252 3.596782 28 C 7.599753 4.074802 1.344891 4.030513 4.596053 29 C 7.843617 3.614742 2.351576 4.944186 5.068895 30 C 6.923920 2.342237 3.608216 4.795861 4.647053 31 C 5.600034 1.354611 4.065358 3.685063 3.637943 32 H 8.069507 6.888835 6.622388 4.774534 3.125372 33 H 6.765362 3.343721 4.897263 4.260201 2.133158 34 H 4.126865 4.781784 5.735700 0.974287 3.239055 35 H 2.848851 2.275661 6.230838 3.357463 4.114829 36 H 2.453904 7.229450 10.618040 6.047743 6.864887 37 H 4.432207 8.683974 11.342909 6.555718 7.251072 38 H 6.777205 10.756379 12.649615 7.952039 8.740681 39 H 7.115054 9.724816 9.753783 5.780259 7.443916 40 H 4.915079 7.361449 7.989173 3.627489 5.629929 41 H 6.571552 4.511197 2.587095 2.247665 3.718835 42 H 8.877812 4.500889 2.596519 5.987607 6.030788 43 H 7.363308 2.555078 4.506543 5.765288 5.380525 44 H 4.130687 2.333405 6.146557 3.360541 2.075370 45 H 3.541937 3.868090 6.737278 2.709379 2.045903 46 H 4.208384 4.652290 5.517017 2.616098 5.170186 47 H 3.467477 4.384553 6.609416 3.938513 5.954759 48 H 4.613344 3.474622 4.914312 3.348124 5.237464 6 7 8 9 10 6 N 0.000000 7 N 2.261266 0.000000 8 N 4.473366 6.432045 0.000000 9 N 9.128787 11.227304 7.624327 0.000000 10 C 1.320059 1.359445 5.759764 9.917364 0.000000 11 C 2.203399 1.321514 5.649947 11.283589 2.088246 12 C 2.438243 3.602029 3.345514 9.961983 3.475034 13 C 3.300549 4.375942 2.955577 9.967246 4.273086 14 C 4.630597 5.868183 2.474314 10.036650 5.726847 15 C 5.748387 6.878617 3.182335 10.375497 6.761183 16 C 4.757205 6.436877 1.302955 8.885067 6.016057 17 C 6.083799 8.071609 2.305143 7.760219 7.401888 18 C 5.280982 7.384776 1.379640 6.862042 6.588058 19 C 8.206575 10.360982 6.482086 1.159861 9.080249 20 C 5.645560 7.873002 2.463323 5.387459 6.876442 21 C 6.530630 8.781655 3.726334 4.831203 7.723609 22 C 7.237936 9.493395 4.871052 3.508698 8.325203 23 C 7.161858 9.377367 5.079569 2.595288 8.154743 24 C 6.362257 8.529424 4.247590 3.509256 7.352860 25 C 5.553026 7.738242 2.868517 4.832014 6.673282 26 C 3.993006 4.275666 4.420566 11.308141 4.589586 27 C 4.332982 4.331661 5.187336 11.481791 4.664903 28 C 5.394713 4.861175 6.538412 12.796259 5.475707 29 C 6.088554 5.318540 7.208808 13.881323 6.153142 30 C 5.852492 5.269176 6.681940 13.747216 6.096032 31 C 4.873198 4.766337 5.351283 12.525904 5.362952 32 H 2.099293 2.151379 6.393790 9.637623 1.080837 33 H 3.231546 2.148732 6.123951 12.219870 3.147821 34 H 3.266877 5.016043 1.926057 8.129201 4.389642 35 H 5.106493 6.101036 3.316495 10.930717 6.141714 36 H 6.955490 8.969392 3.347927 7.718550 8.262720 37 H 6.896159 9.101401 4.065808 5.634858 8.114332 38 H 8.056434 10.295681 5.827860 3.491340 9.113740 39 H 6.623289 8.677589 4.887714 3.492270 7.491813 40 H 5.165185 7.235664 2.525528 5.645526 6.255950 41 H 4.125806 4.411444 4.937497 10.680754 4.472210 42 H 7.024572 6.025272 8.283515 14.883791 6.960785 43 H 6.651571 5.946487 7.440767 14.656977 6.869495 44 H 3.262659 3.968845 4.036881 10.874804 4.124948 45 H 2.522455 4.196103 2.737498 9.113174 3.756086 46 H 5.645260 6.910062 3.002206 9.651850 6.643159 47 H 6.656373 7.875366 3.486718 10.576860 7.732316 48 H 6.074576 6.860765 4.184802 11.331708 6.938629 11 12 13 14 15 11 C 0.000000 12 C 2.522686 0.000000 13 C 3.345951 1.553553 0.000000 14 C 4.760519 2.549335 1.563853 0.000000 15 C 5.839049 3.921375 2.560291 1.535514 0.000000 16 C 5.443034 2.968084 2.521196 1.506476 2.487535 17 C 7.220612 4.774728 4.810117 3.917151 4.684126 18 C 6.668148 4.355124 4.256118 3.668877 4.359775 19 C 10.329619 8.891512 8.888773 8.909408 9.277430 20 C 7.372110 5.318504 5.261056 4.931389 5.495268 21 C 8.340698 6.338374 6.491726 6.137501 6.787228 22 C 9.211458 7.409908 7.553770 7.333996 7.902730 23 C 9.214886 7.603290 7.587509 7.528128 7.942821 24 C 8.347845 6.779611 6.569575 6.589260 6.879568 25 C 7.383711 5.594443 5.322017 5.229877 5.568444 26 C 3.218104 2.512408 1.526219 2.538125 3.003522 27 C 3.605555 3.567738 2.533130 3.629237 3.682278 28 C 4.237154 4.702530 3.806436 4.778962 4.684933 29 C 4.539357 5.064395 4.351025 5.133834 5.126119 30 C 4.232239 4.383463 3.849085 4.427668 4.658808 31 C 3.575317 3.107941 2.563016 3.125149 3.625042 32 H 3.131897 4.461679 5.200881 6.636423 7.615731 33 H 1.080465 2.854899 3.538783 4.812899 5.838017 34 H 4.374878 2.655417 1.924560 2.487974 3.075720 35 H 4.872764 2.750130 2.166495 1.092100 2.154476 36 H 8.144521 5.732685 5.869129 4.953834 5.684080 37 H 8.578902 6.487727 6.780971 6.303420 7.067131 38 H 10.039108 8.262190 8.510127 8.263350 8.883100 39 H 8.601445 7.242886 6.914325 7.064544 7.216688 40 H 6.851341 5.129056 4.619176 4.608490 4.789828 41 H 3.912668 3.807813 2.725369 3.871100 3.833083 42 H 5.362850 6.108982 5.433883 6.185493 6.093979 43 H 4.887074 5.066558 4.698376 5.102254 5.371835 44 H 2.733748 1.090361 2.190342 2.807950 4.226868 45 H 3.309061 1.090314 2.180544 2.762016 4.198775 46 H 6.023382 4.220616 2.781879 2.169526 1.092030 47 H 6.795222 4.715441 3.510924 2.171523 1.092347 48 H 5.800198 4.242333 2.824789 2.173946 1.092275 16 17 18 19 20 16 C 0.000000 17 C 2.431314 0.000000 18 C 2.226557 1.365997 0.000000 19 C 7.734925 6.613607 5.702186 0.000000 20 C 3.596575 2.537486 1.474668 4.227598 0.000000 21 C 4.716910 3.034667 2.503523 3.719563 1.400247 22 C 5.972911 4.411542 3.775449 2.453520 2.420886 23 C 6.316472 5.202680 4.266766 1.435427 2.792171 24 C 5.538542 4.939358 3.764809 2.453808 2.421017 25 C 4.155926 3.756667 2.486865 3.720119 1.399862 26 C 3.866640 6.243077 5.748517 10.258871 6.749543 27 C 4.882150 7.240819 6.554886 10.498376 7.364006 28 C 6.137849 8.534718 7.908944 11.834217 8.745535 29 C 6.585748 8.991396 8.551316 12.879755 9.539232 30 C 5.874232 8.214143 7.955346 12.694110 9.079908 31 C 4.527842 6.848313 6.598233 11.451385 7.747326 32 H 6.812208 8.021258 7.119017 8.895774 7.198827 33 H 5.697716 7.608910 7.193301 11.234696 8.049562 34 H 2.452891 4.195144 3.175375 7.072064 3.772237 35 H 2.120033 4.267285 4.329088 9.790048 5.699054 36 H 3.489724 1.079786 2.208790 6.611300 2.940035 37 H 4.822850 2.753406 2.729205 4.584704 2.161143 38 H 6.859488 5.076998 4.648584 2.675346 3.403672 39 H 6.180006 5.875713 4.633394 2.675792 3.403983 40 H 3.778752 4.023102 2.686535 4.593617 2.150935 41 H 4.904004 7.143346 6.283363 9.740434 6.905428 42 H 7.650944 10.059220 9.629162 13.898396 10.611130 43 H 6.517854 8.773251 8.654904 13.585873 9.854537 44 H 3.356341 5.095499 4.951127 9.787707 6.059302 45 H 2.579571 3.930708 3.508943 8.029733 4.423192 46 H 2.771795 4.805899 4.202469 8.590857 5.103016 47 H 2.697512 4.501360 4.416964 9.468975 5.612021 48 H 3.440347 5.716602 5.412553 10.249929 6.538590 21 22 23 24 25 21 C 0.000000 22 C 1.385603 0.000000 23 C 2.407634 1.399689 0.000000 24 C 2.789235 2.426708 1.399143 0.000000 25 C 2.414389 2.789161 2.407572 1.386123 0.000000 26 C 8.005827 9.042411 8.998104 7.904836 6.702633 27 C 8.678843 9.581129 9.337690 8.131911 7.056704 28 C 10.062049 10.964432 10.698201 9.472275 8.421491 29 C 10.818278 11.820341 11.680981 10.510524 9.378250 30 C 10.293763 11.396368 11.419602 10.343251 9.121356 31 C 8.937281 10.064325 10.147745 9.122031 7.867729 32 H 7.957149 8.390695 8.114813 7.365885 6.877627 33 H 9.046731 10.005048 10.067362 9.182620 8.135173 34 H 5.091676 5.978362 5.818334 4.709244 3.526783 35 H 6.793309 8.061417 8.385714 7.534726 6.162473 36 H 2.942475 4.261841 5.272329 5.281498 4.281337 37 H 1.084398 2.133391 3.385683 3.873398 3.401979 38 H 2.146842 1.083861 2.157590 3.408491 3.872996 39 H 3.873208 3.408594 2.157021 1.083981 2.147638 40 H 3.395681 3.872711 3.390750 2.142441 1.083567 41 H 8.238963 9.026328 8.650953 7.392422 6.419041 42 H 11.896279 12.887192 12.719820 11.529714 10.419372 43 H 11.021391 12.176163 12.282749 11.252737 9.998108 44 H 6.996603 8.148915 8.469276 7.717402 6.493249 45 H 5.341510 6.428921 6.724461 6.024113 4.851373 46 H 6.461722 7.448947 7.319415 6.159799 4.928275 47 H 6.817294 7.974947 8.117932 7.145499 5.829100 48 H 7.844184 8.946377 8.938285 7.824929 6.542816 26 27 28 29 30 26 C 0.000000 27 C 1.393743 0.000000 28 C 2.405795 1.385311 0.000000 29 C 2.825207 2.428900 1.384953 0.000000 30 C 2.443013 2.785962 2.380739 1.390395 0.000000 31 C 1.394877 2.378953 2.720504 2.394064 1.384308 32 H 5.559730 5.492687 6.270109 7.037506 7.091028 33 H 3.049536 3.543270 3.918047 3.899531 3.445729 34 H 3.196761 3.609069 4.993410 5.876934 5.634922 35 H 2.758514 4.040181 4.998757 5.055848 4.099631 36 H 7.296724 8.316013 9.604883 10.031198 9.209464 37 H 8.304508 9.118242 10.487076 11.128926 10.480079 38 H 10.013722 10.597263 11.981445 12.807218 12.337521 39 H 8.131928 8.174565 9.461868 10.592917 10.567269 40 H 5.898249 6.137510 7.480562 8.486226 8.320356 41 H 2.146029 1.081638 2.145999 3.402904 3.867493 42 H 3.908190 3.404871 2.147686 1.083165 2.162242 43 H 3.410118 3.868855 3.377273 2.162205 1.083385 44 H 2.752693 3.992928 4.928526 4.987809 4.059162 45 H 3.461372 4.469114 5.690054 6.121663 5.431042 46 H 3.332473 3.678438 4.770658 5.476117 5.248287 47 H 4.010149 4.742930 5.666637 5.989838 5.425387 48 H 2.668659 3.205749 3.956540 4.270799 3.875457 31 32 33 34 35 31 C 0.000000 32 H 6.399819 0.000000 33 H 2.983643 4.162708 0.000000 34 H 4.434785 5.025490 4.939810 0.000000 35 H 2.823987 7.125672 4.717924 3.490848 0.000000 36 H 7.845974 8.835271 8.537700 5.235376 5.212366 37 H 9.101429 8.415023 9.218443 5.622173 6.806183 38 H 10.990837 9.137215 10.836789 6.999092 8.928153 39 H 9.422524 7.413704 9.462800 4.995902 8.072255 40 H 7.124747 6.524656 7.562981 2.752219 5.623940 41 H 3.367012 5.154642 4.126312 3.169435 4.522619 42 H 3.386805 7.795910 4.661554 6.930342 6.063148 43 H 2.135601 7.883602 3.961616 6.556506 4.572343 44 H 2.821781 5.160997 2.696285 3.633747 2.562713 45 H 4.113922 4.605363 3.796729 2.540005 3.070401 46 H 4.258979 7.389902 6.180043 2.647775 3.061395 47 H 4.432591 8.586522 6.758010 3.888978 2.512405 48 H 3.076627 7.833216 5.640431 3.742706 2.474010 36 37 38 39 40 36 H 0.000000 37 H 2.336331 0.000000 38 H 4.726697 2.457352 0.000000 39 H 6.291879 4.957337 4.303483 0.000000 40 H 4.747574 4.298104 4.956554 2.472106 0.000000 41 H 8.219082 8.789870 10.064780 7.332590 5.455131 42 H 11.095143 12.212000 13.878577 11.571334 9.507642 43 H 9.719528 11.124011 13.085547 11.529145 9.238629 44 H 5.985544 7.000005 8.945087 8.242126 6.075772 45 H 4.836172 5.447242 7.240920 6.598688 4.561135 46 H 5.816794 6.899151 8.475859 6.381107 4.040989 47 H 5.393383 7.007623 8.908725 7.556553 5.158334 48 H 6.714468 8.125853 9.936851 8.086006 5.700429 41 42 43 44 45 41 H 0.000000 42 H 4.287890 0.000000 43 H 4.950471 2.518511 0.000000 44 H 4.475709 5.984777 4.538979 0.000000 45 H 4.538440 7.176836 6.087624 1.771910 0.000000 46 H 3.518019 6.435978 6.082706 4.762150 4.411463 47 H 4.911796 6.909282 6.005794 4.906886 4.853166 48 H 3.563748 5.172038 4.573650 4.424083 4.756278 46 47 48 46 H 0.000000 47 H 1.775964 0.000000 48 H 1.774640 1.771162 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2319128 0.0729757 0.0655480 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.4932634049 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4508062088 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-13308.chk" B after Tr= 0.000039 -0.000010 0.000059 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 9.55D-15 for 3673. Iteration 1 A*A^-1 deviation from orthogonality is 3.25D-15 for 1365 734. Iteration 1 A^-1*A deviation from unit magnitude is 9.55D-15 for 3673. Iteration 1 A^-1*A deviation from orthogonality is 2.23D-15 for 1365 734. Error on total polarization charges = 0.01037 SCF Done: E(RwB97XD) = -1794.99735036 A.U. after 6 cycles NFock= 6 Conv=0.53D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000003615 0.000000546 -0.000001222 2 9 -0.000002863 0.000001293 0.000008661 3 9 -0.000006751 0.000001530 0.000002746 4 8 -0.000005486 -0.000010409 0.000008620 5 7 0.000000892 -0.000010180 0.000006565 6 7 0.000002599 0.000006916 -0.000001103 7 7 0.000003210 -0.000001840 0.000005268 8 7 -0.000004573 -0.000004906 -0.000003275 9 7 -0.000003845 0.000002025 -0.000001747 10 6 -0.000004058 -0.000004262 -0.000001942 11 6 0.000009529 0.000001581 0.000002483 12 6 -0.000004433 -0.000000559 -0.000000003 13 6 0.000003784 -0.000006514 0.000001081 14 6 0.000007798 0.000001369 0.000003646 15 6 -0.000002121 0.000005774 0.000000111 16 6 0.000000025 0.000007665 0.000008167 17 6 -0.000001701 -0.000002478 -0.000001199 18 6 -0.000005920 0.000009902 0.000008958 19 6 0.000011008 -0.000015753 -0.000003434 20 6 0.000004368 -0.000004797 0.000001893 21 6 0.000003466 0.000000018 0.000006016 22 6 -0.000004655 -0.000000020 -0.000008127 23 6 -0.000006302 0.000004729 0.000002375 24 6 -0.000001213 0.000001175 -0.000000568 25 6 -0.000004000 -0.000008014 -0.000001122 26 6 -0.000003697 -0.000006889 0.000000031 27 6 0.000007243 -0.000001390 -0.000006404 28 6 -0.000001788 0.000001524 0.000000437 29 6 0.000003193 -0.000004473 -0.000003385 30 6 0.000004448 0.000003983 -0.000002894 31 6 -0.000001846 0.000002032 0.000000208 32 1 0.000003563 -0.000002795 -0.000003480 33 1 -0.000002823 0.000003791 -0.000005419 34 1 0.000004617 0.000010773 -0.000009406 35 1 -0.000005777 0.000009192 -0.000002265 36 1 0.000002636 0.000002130 -0.000004626 37 1 0.000001235 0.000000442 -0.000000761 38 1 0.000003146 -0.000001177 0.000000565 39 1 0.000000388 -0.000000760 -0.000001284 40 1 0.000000014 0.000000597 -0.000001618 41 1 -0.000002388 0.000002209 -0.000001509 42 1 -0.000003244 0.000001101 0.000003155 43 1 -0.000000490 0.000002341 0.000001416 44 1 -0.000002223 0.000006400 -0.000005045 45 1 0.000006036 -0.000003774 0.000000213 46 1 -0.000000889 0.000000958 -0.000000177 47 1 -0.000002051 0.000000807 0.000001397 48 1 -0.000001670 -0.000001815 -0.000001998 ------------------------------------------------------------------- Cartesian Forces: Max 0.000015753 RMS 0.000004570 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000015669 RMS 0.000003454 Search for a local minimum. Step number 201 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 DE= 8.36D-09 DEPred=-2.44D-09 R=-3.43D+00 Trust test=-3.43D+00 RLast= 1.25D-03 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 ITU= -1 0 -1 0 -1 0 0 0 -1 0 0 -1 -1 0 0 0 -1 0 0 0 ITU= -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 0 0 ITU= -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 -1 0 0 -1 -1 0 ITU= 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 Eigenvalues --- 0.00000 0.00130 0.00304 0.00378 0.00418 Eigenvalues --- 0.00551 0.00841 0.00899 0.00978 0.01126 Eigenvalues --- 0.01316 0.01346 0.01558 0.01641 0.01761 Eigenvalues --- 0.01805 0.01957 0.02093 0.02128 0.02138 Eigenvalues --- 0.02181 0.02201 0.02238 0.02269 0.02299 Eigenvalues --- 0.02366 0.02424 0.02610 0.02624 0.02865 Eigenvalues --- 0.02973 0.03031 0.03541 0.04026 0.04213 Eigenvalues --- 0.04550 0.04584 0.04738 0.05321 0.05391 Eigenvalues --- 0.05488 0.05594 0.05960 0.06319 0.06600 Eigenvalues --- 0.07155 0.07290 0.08003 0.08638 0.09957 Eigenvalues --- 0.10558 0.11996 0.12548 0.12752 0.13313 Eigenvalues --- 0.13680 0.14001 0.14423 0.14977 0.15284 Eigenvalues --- 0.15344 0.15480 0.15832 0.15947 0.16053 Eigenvalues --- 0.16406 0.17345 0.18211 0.18726 0.18873 Eigenvalues --- 0.19456 0.20389 0.20691 0.21259 0.21700 Eigenvalues --- 0.22034 0.22167 0.22813 0.23127 0.23561 Eigenvalues --- 0.24004 0.24463 0.24696 0.25457 0.26314 Eigenvalues --- 0.26531 0.27063 0.27546 0.28853 0.29674 Eigenvalues --- 0.30194 0.31013 0.31552 0.32930 0.33146 Eigenvalues --- 0.33304 0.33764 0.34000 0.34541 0.34690 Eigenvalues --- 0.34801 0.35057 0.35321 0.35439 0.35507 Eigenvalues --- 0.35531 0.35641 0.35946 0.35985 0.36258 Eigenvalues --- 0.36719 0.37055 0.37409 0.38323 0.38909 Eigenvalues --- 0.39304 0.41197 0.42176 0.42291 0.43038 Eigenvalues --- 0.43745 0.45274 0.45961 0.46627 0.47042 Eigenvalues --- 0.47944 0.48613 0.49024 0.49440 0.49916 Eigenvalues --- 0.50694 0.51109 0.52634 0.53257 0.57765 Eigenvalues --- 0.59491 0.64280 1.24406 Eigenvalue 1 is 9.34D-11 Eigenvector: D76 D74 D18 D6 D19 1 -0.22830 -0.22516 -0.21805 -0.21064 -0.20536 D2 D5 D7 D17 D15 1 0.19942 -0.19865 -0.19372 -0.18955 -0.16743 En-DIIS/RFO-DIIS IScMMF= 0 using points: 201 200 199 198 197 RFO step: Lambda=-6.21536830D-09. DidBck=T Rises=F RFO-DIIS coefs: 0.02681 0.09622 0.46662 0.41638 -0.00604 Iteration 1 RMS(Cart)= 0.00018960 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27540 0.00000 -0.00001 0.00000 -0.00001 3.27539 R2 3.24657 0.00000 0.00000 0.00000 0.00000 3.24657 R3 2.55984 0.00001 0.00002 0.00000 0.00002 2.55986 R4 2.54148 -0.00001 -0.00001 0.00000 -0.00002 2.54146 R5 2.65407 0.00000 -0.00001 0.00000 -0.00001 2.65407 R6 1.84114 -0.00001 -0.00004 0.00000 -0.00004 1.84110 R7 2.55559 0.00000 -0.00001 0.00000 -0.00001 2.55558 R8 2.54011 0.00001 0.00001 0.00000 0.00002 2.54013 R9 2.73568 0.00000 0.00000 0.00000 0.00000 2.73568 R10 2.49455 0.00000 -0.00001 0.00000 -0.00001 2.49454 R11 2.56898 0.00000 -0.00001 0.00000 -0.00001 2.56897 R12 2.49730 0.00000 0.00000 0.00000 0.00000 2.49730 R13 2.46223 0.00000 -0.00001 0.00000 0.00000 2.46222 R14 2.60714 0.00000 0.00001 0.00000 0.00001 2.60716 R15 2.19182 0.00000 0.00000 0.00000 0.00000 2.19182 R16 2.04249 0.00000 0.00000 0.00000 0.00000 2.04248 R17 2.04178 0.00001 0.00002 0.00000 0.00002 2.04181 R18 2.93579 0.00000 0.00000 0.00002 0.00002 2.93581 R19 2.06048 0.00001 0.00002 0.00000 0.00002 2.06050 R20 2.06039 0.00000 0.00000 0.00000 0.00000 2.06039 R21 2.95525 -0.00001 -0.00003 0.00000 -0.00003 2.95522 R22 2.88414 0.00000 -0.00001 0.00000 0.00000 2.88413 R23 2.90170 0.00000 0.00001 -0.00001 0.00000 2.90170 R24 2.84683 0.00000 0.00001 0.00000 0.00001 2.84683 R25 2.06377 0.00001 0.00002 0.00000 0.00003 2.06379 R26 2.06364 0.00000 0.00000 0.00000 0.00000 2.06364 R27 2.06424 0.00000 0.00000 0.00000 0.00000 2.06424 R28 2.06410 0.00000 0.00000 0.00000 0.00001 2.06411 R29 2.58136 0.00000 -0.00001 0.00000 -0.00001 2.58135 R30 2.04050 -0.00001 -0.00001 0.00000 -0.00001 2.04049 R31 2.78672 0.00001 0.00002 0.00000 0.00002 2.78674 R32 2.71256 0.00001 0.00002 0.00001 0.00003 2.71259 R33 2.64608 0.00000 0.00000 0.00000 0.00000 2.64608 R34 2.64536 0.00000 0.00000 0.00000 0.00000 2.64536 R35 2.61841 0.00000 0.00000 0.00000 -0.00001 2.61841 R36 2.04922 0.00000 0.00000 0.00000 0.00000 2.04921 R37 2.64503 0.00000 0.00000 0.00000 0.00000 2.64503 R38 2.04820 0.00000 0.00000 0.00000 0.00000 2.04820 R39 2.64400 0.00000 0.00000 0.00001 0.00000 2.64400 R40 2.61939 0.00000 -0.00001 0.00000 0.00000 2.61939 R41 2.04843 0.00000 0.00000 0.00000 0.00000 2.04843 R42 2.04765 0.00000 0.00000 0.00000 0.00000 2.04765 R43 2.63379 0.00000 0.00001 0.00001 0.00002 2.63381 R44 2.63594 0.00000 0.00001 0.00001 0.00002 2.63595 R45 2.61786 0.00000 0.00000 0.00000 -0.00001 2.61785 R46 2.04400 0.00000 -0.00001 0.00000 0.00000 2.04399 R47 2.61718 0.00000 -0.00001 0.00000 -0.00001 2.61717 R48 2.62747 0.00000 0.00000 -0.00001 -0.00001 2.62746 R49 2.04689 0.00000 -0.00001 0.00000 -0.00001 2.04688 R50 2.61596 0.00000 0.00000 0.00001 0.00001 2.61597 R51 2.04730 0.00000 0.00000 0.00000 0.00000 2.04730 A1 1.56333 0.00000 0.00000 0.00000 0.00000 1.56332 A2 1.86063 0.00000 0.00000 0.00002 0.00002 1.86065 A3 1.91280 0.00000 0.00000 0.00000 0.00000 1.91280 A4 2.11298 0.00000 0.00000 -0.00001 -0.00001 2.11297 A5 2.25553 0.00000 0.00000 0.00001 0.00002 2.25554 A6 1.78837 0.00000 0.00001 0.00000 0.00000 1.78838 A7 1.78571 0.00000 0.00000 0.00000 0.00001 1.78572 A8 1.95767 0.00000 0.00000 0.00000 -0.00001 1.95766 A9 2.00893 0.00000 0.00000 0.00000 0.00000 2.00893 A10 2.12276 0.00000 0.00001 -0.00001 0.00001 2.12276 A11 2.15148 0.00000 -0.00002 0.00001 -0.00001 2.15147 A12 1.92894 0.00000 -0.00001 0.00000 -0.00001 1.92893 A13 2.14436 0.00000 0.00001 -0.00001 0.00000 2.14436 A14 2.20985 0.00000 0.00000 0.00001 0.00001 2.20986 A15 1.95447 0.00001 0.00002 0.00000 0.00003 1.95450 A16 1.90065 0.00000 -0.00001 0.00001 0.00001 1.90066 A17 1.86031 0.00000 -0.00002 -0.00001 -0.00004 1.86027 A18 1.93134 0.00000 -0.00001 0.00000 -0.00001 1.93133 A19 1.91791 -0.00001 -0.00004 0.00000 -0.00004 1.91787 A20 1.89703 0.00000 0.00006 -0.00001 0.00005 1.89709 A21 1.91351 0.00000 0.00003 0.00001 0.00004 1.91355 A22 1.92943 0.00001 0.00001 0.00000 0.00001 1.92945 A23 1.86962 0.00000 0.00002 -0.00001 0.00001 1.86963 A24 1.91506 -0.00001 -0.00005 0.00000 -0.00005 1.91501 A25 1.90809 0.00000 0.00000 0.00000 0.00000 1.90809 A26 1.92755 -0.00001 -0.00001 0.00000 -0.00001 1.92754 A27 1.94414 0.00000 -0.00001 0.00000 -0.00001 1.94412 A28 1.92660 0.00001 0.00003 -0.00002 0.00001 1.92661 A29 1.88491 0.00000 -0.00001 0.00001 -0.00001 1.88490 A30 1.91486 0.00000 -0.00002 0.00001 -0.00001 1.91485 A31 1.90221 0.00000 0.00001 0.00000 0.00001 1.90223 A32 1.88994 0.00000 0.00001 0.00000 0.00001 1.88995 A33 1.92287 0.00000 -0.00002 0.00000 -0.00002 1.92285 A34 1.92530 0.00000 0.00001 -0.00001 0.00000 1.92531 A35 1.92873 0.00001 0.00004 -0.00001 0.00003 1.92876 A36 1.89868 0.00000 -0.00001 0.00000 -0.00001 1.89867 A37 1.89669 0.00000 -0.00001 0.00001 -0.00001 1.89668 A38 1.89083 0.00000 -0.00001 0.00000 0.00000 1.89083 A39 1.98477 0.00000 0.00001 0.00000 0.00001 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0.00000 0.00001 0.00011 D121 3.13176 0.00000 0.00001 0.00000 0.00000 3.13177 D122 0.00070 0.00000 0.00002 0.00001 0.00003 0.00073 D123 -0.00872 0.00000 -0.00001 0.00000 -0.00001 -0.00873 D124 -3.13978 0.00000 0.00000 0.00001 0.00001 -3.13977 Item Value Threshold Converged? Maximum Force 0.000016 0.000002 NO RMS Force 0.000003 0.000001 NO Maximum Displacement 0.000763 0.000006 NO RMS Displacement 0.000190 0.000004 NO Predicted change in Energy=-1.066056D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992898 7.927700 6.677232 2 9 0 -2.007016 10.812354 2.835656 3 9 0 2.412028 9.469418 -0.000109 4 8 0 1.072958 8.393409 4.471206 5 7 0 1.117206 11.169679 5.084481 6 7 0 2.151670 10.906546 5.914850 7 7 0 2.699657 12.550796 4.462457 8 7 0 -0.511387 7.358162 6.486190 9 7 0 3.789845 4.281971 11.978588 10 6 0 3.071448 11.759299 5.503312 11 6 0 1.464077 12.145271 4.227321 12 6 0 -0.104934 10.396119 5.145317 13 6 0 -0.064511 9.168999 4.193425 14 6 0 -1.365222 8.319414 4.372127 15 6 0 -1.373773 7.104228 3.433485 16 6 0 -1.499395 7.859272 5.800323 17 6 0 -2.209235 7.235724 8.040539 18 6 0 -0.890930 7.007125 7.765310 19 6 0 2.997896 4.744278 11.268404 20 6 0 0.109709 6.429002 8.681372 21 6 0 -0.108322 6.398561 10.064205 22 6 0 0.832902 5.843720 10.916342 23 6 0 2.017545 5.316192 10.389587 24 6 0 2.251265 5.348848 9.010486 25 6 0 1.300579 5.902531 8.167299 26 6 0 0.062450 9.652373 2.751353 27 6 0 1.187969 9.325427 1.997126 28 6 0 1.313262 9.799673 0.701570 29 6 0 0.352968 10.600296 0.105822 30 6 0 -0.775571 10.932616 0.846870 31 6 0 -0.899262 10.457758 2.141295 32 1 0 4.042495 11.816633 5.974467 33 1 0 0.794647 12.524649 3.468792 34 1 0 0.904678 7.946518 5.320421 35 1 0 -2.219827 8.957003 4.135817 36 1 0 -2.757744 7.022144 8.945771 37 1 0 -1.011461 6.825743 10.485833 38 1 0 0.658352 5.825627 11.985904 39 1 0 3.169945 4.940280 8.605374 40 1 0 1.475357 5.924123 7.098138 41 1 0 1.961257 8.705368 2.430123 42 1 0 0.485486 10.953848 -0.909400 43 1 0 -1.558880 11.555913 0.432561 44 1 0 -0.946267 11.045140 4.900704 45 1 0 -0.210348 10.061409 6.177616 46 1 0 -0.494594 6.482315 3.614597 47 1 0 -2.270378 6.502865 3.599882 48 1 0 -1.365058 7.426665 2.389918 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.904172 0.000000 3 F 8.727944 5.419685 0.000000 4 O 4.649153 4.244120 4.789944 0.000000 5 N 5.471768 3.865961 5.515479 2.843544 0.000000 6 N 5.993441 5.175421 6.092608 3.092505 1.352356 7 N 7.660511 5.274602 5.430664 4.464314 2.190559 8 N 2.553188 5.243543 7.421310 2.764425 4.375473 9 N 9.348867 12.642891 13.126202 8.980321 10.105060 10 C 7.268805 5.814111 5.997168 4.048261 2.083778 11 C 6.607163 3.970125 5.092148 3.780070 1.344181 12 C 4.096364 3.020877 5.802524 2.419237 1.447661 13 C 4.035539 2.884003 4.879470 1.404471 2.488605 14 C 2.848908 2.997898 5.891229 2.441314 3.846285 15 C 3.717737 3.809014 5.631695 2.953870 5.045658 16 C 1.733264 4.215166 7.178915 2.944292 4.279933 17 C 1.718012 6.318543 9.539261 4.985295 5.939655 18 C 2.539614 6.326681 8.790572 4.077960 5.342875 19 C 8.191620 11.531779 12.233135 7.951317 9.113928 20 C 3.986080 7.607015 9.482242 4.744706 6.035453 21 C 4.704320 8.679777 10.820016 6.054459 7.004508 22 C 6.078632 9.902017 11.610695 6.935295 7.902992 23 C 6.760628 10.171861 11.196012 6.737116 7.950979 24 C 6.292519 9.279622 9.909378 5.591316 7.112080 25 C 4.975496 7.966992 8.981346 4.462890 6.105755 26 C 5.265185 2.373889 3.622780 2.358816 2.976275 27 C 6.429361 3.622431 2.346914 2.646310 3.596948 28 C 7.599726 4.074811 1.344883 4.030568 4.596223 29 C 7.843534 3.614759 2.351560 4.944221 5.069053 30 C 6.923813 2.342261 3.608200 4.795878 4.647166 31 C 5.599932 1.354620 4.065349 3.685062 3.638038 32 H 8.069351 6.888925 6.622944 4.774558 3.125370 33 H 6.765466 3.343969 4.897309 4.260216 2.133176 34 H 4.127032 4.781740 5.735797 0.974266 3.238766 35 H 2.848841 2.275530 6.230774 3.357463 4.114813 36 H 2.453894 7.229301 10.618120 6.047841 6.864900 37 H 4.432363 8.683859 11.343028 6.555770 7.250904 38 H 6.777339 10.756331 12.649787 7.952112 8.740656 39 H 7.114987 9.724804 9.754069 5.780380 7.444181 40 H 4.914955 7.361418 7.989467 3.627680 5.630181 41 H 6.571633 4.511212 2.587082 2.247758 3.718987 42 H 8.877709 4.500892 2.596518 5.987646 6.030943 43 H 7.363169 2.555107 4.506526 5.765298 5.380611 44 H 4.130761 2.333195 6.146463 3.360568 2.075381 45 H 3.541881 3.867897 6.737328 2.709415 2.045875 46 H 4.208371 4.652247 5.517005 2.615966 5.170091 47 H 3.467315 4.384643 6.609486 3.938433 5.954739 48 H 4.613237 3.474720 4.914413 3.348175 5.237600 6 7 8 9 10 6 N 0.000000 7 N 2.261259 0.000000 8 N 4.473179 6.431932 0.000000 9 N 9.128939 11.227386 7.624302 0.000000 10 C 1.320054 1.359439 5.759580 9.917446 0.000000 11 C 2.203401 1.321513 5.649899 11.283741 2.088245 12 C 2.438233 3.602036 3.345494 9.962214 3.475029 13 C 3.300581 4.376020 2.955605 9.967340 4.273136 14 C 4.630527 5.868219 2.474329 10.036628 5.726817 15 C 5.748352 6.878715 3.182327 10.375301 6.761203 16 C 4.757024 6.436794 1.302952 8.885049 6.015898 17 C 6.083666 8.071549 2.305143 7.760274 7.401748 18 C 5.280824 7.384676 1.379647 6.862058 6.587885 19 C 8.206716 10.361061 6.482054 1.159859 9.080320 20 C 5.645498 7.872956 2.463315 5.387465 6.876338 21 C 6.530440 8.781476 3.726323 4.831203 7.723354 22 C 7.237837 9.493276 4.871026 3.508695 8.325026 23 C 7.161936 9.377401 5.079532 2.595301 8.154755 24 C 6.362459 8.529577 4.247547 3.509285 7.353016 25 C 5.553202 7.738392 2.868486 4.832036 6.673420 26 C 3.993182 4.275932 4.420599 11.308251 4.589823 27 C 4.333269 4.331981 5.187450 11.481977 4.665250 28 C 5.395034 4.861588 6.538512 12.796469 5.476137 29 C 6.088836 5.318991 7.208858 13.881496 6.153561 30 C 5.852678 5.269553 6.681949 13.747336 6.096344 31 C 4.873327 4.766636 5.351267 12.525989 5.363180 32 H 2.099292 2.151368 6.393564 9.637657 1.080836 33 H 3.231558 2.148748 6.123970 12.220048 3.147833 34 H 3.266512 5.015718 1.926245 8.129224 4.389264 35 H 5.106434 6.101095 3.316521 10.930742 6.141701 36 H 6.955387 8.969355 3.347920 7.718643 8.262605 37 H 6.895814 9.101082 4.065795 5.634859 8.113917 38 H 8.056267 10.295488 5.827847 3.491300 9.113479 39 H 6.623604 8.677839 4.887667 3.492308 7.492096 40 H 5.165473 7.235919 2.525490 5.645556 6.256217 41 H 4.126108 4.411681 4.937673 10.680981 4.472528 42 H 7.024870 6.025749 8.283566 14.883984 6.961238 43 H 6.651718 5.946847 7.440752 14.657075 6.869776 44 H 3.262655 3.968857 4.036916 10.875093 4.124948 45 H 2.522386 4.196063 2.737405 9.113437 3.756021 46 H 5.645148 6.910034 3.002238 9.651646 6.643076 47 H 6.656275 7.875453 3.486597 10.576454 7.732286 48 H 6.074709 6.861052 4.184840 11.331580 6.938841 11 12 13 14 15 11 C 0.000000 12 C 2.522706 0.000000 13 C 3.346031 1.553562 0.000000 14 C 4.760577 2.549285 1.563835 0.000000 15 C 5.839151 3.921335 2.560265 1.535513 0.000000 16 C 5.443004 2.968021 2.521191 1.506478 2.487528 17 C 7.220631 4.774777 4.810165 3.917141 4.684041 18 C 6.668130 4.355162 4.256176 3.668889 4.359733 19 C 10.329770 8.891741 8.888859 8.909379 9.277220 20 C 7.372151 5.318625 5.261141 4.931396 5.495177 21 C 8.340643 6.338450 6.491788 6.137526 6.787178 22 C 9.211456 7.410035 7.553837 7.334000 7.902623 23 C 9.214997 7.603483 7.587589 7.528099 7.942636 24 C 8.348035 6.779835 6.569661 6.589205 6.879332 25 C 7.383899 5.594657 5.322121 5.229833 5.568235 26 C 3.218320 2.512416 1.526217 2.538097 3.003512 27 C 3.605763 3.567784 2.533160 3.629253 3.682305 28 C 4.237393 4.702543 3.806449 4.778957 4.684969 29 C 4.539633 5.064372 4.351022 5.133806 5.126155 30 C 4.232494 4.383404 3.849075 4.427635 4.658860 31 C 3.575553 3.107878 2.562996 3.125100 3.625063 32 H 3.131893 4.461672 5.200919 6.636372 7.615727 33 H 1.080477 2.854929 3.538874 4.813009 5.838173 34 H 4.374622 2.655283 1.924554 2.488124 3.075926 35 H 4.872841 2.750075 2.166483 1.092113 2.154496 36 H 8.144567 5.732762 5.869181 4.953811 5.683961 37 H 8.578732 6.487719 6.781001 6.303459 7.067138 38 H 10.039058 8.262302 8.510194 8.263378 8.883030 39 H 8.601699 7.243135 6.914410 7.064465 7.216404 40 H 6.851598 5.129287 4.619283 4.608410 4.789559 41 H 3.912805 3.807895 2.725421 3.871151 3.833121 42 H 5.363119 6.108949 5.433876 6.185458 6.094019 43 H 4.887312 5.066473 4.698361 5.102217 5.371900 44 H 2.733769 1.090369 2.190352 2.807935 4.226852 45 H 3.309052 1.090314 2.180522 2.761897 4.198659 46 H 6.023362 4.220521 2.781777 2.169510 1.092031 47 H 6.795336 4.715394 3.510900 2.171525 1.092349 48 H 5.800457 4.242380 2.824852 2.173971 1.092278 16 17 18 19 20 16 C 0.000000 17 C 2.431307 0.000000 18 C 2.226557 1.365993 0.000000 19 C 7.734903 6.613670 5.702203 0.000000 20 C 3.596571 2.537512 1.474678 4.227606 0.000000 21 C 4.716932 3.034782 2.503547 3.719588 1.400247 22 C 5.972914 4.411634 3.775462 2.453553 2.420879 23 C 6.316444 5.202720 4.266768 1.435442 2.792165 24 C 5.538486 4.939348 3.764802 2.453804 2.421015 25 C 4.155872 3.756630 2.486853 3.720119 1.399863 26 C 3.866625 6.243095 5.748568 10.258966 6.749627 27 C 4.882196 7.240905 6.555020 10.498541 7.364174 28 C 6.137872 8.534770 7.909058 11.834398 8.745696 29 C 6.585728 8.991384 8.551369 12.879900 9.539335 30 C 5.874186 8.214091 7.955350 12.694209 9.079960 31 C 4.527779 6.848257 6.598218 11.451455 7.747354 32 H 6.812017 8.021067 7.118789 8.895794 7.198659 33 H 5.697755 7.609003 7.193352 11.234875 8.049661 34 H 2.453057 4.195323 3.175555 7.072086 3.772376 35 H 2.120051 4.267291 4.329111 9.790070 5.699086 36 H 3.489709 1.079779 2.208780 6.611406 2.940070 37 H 4.822890 2.753581 2.729226 4.584742 2.161135 38 H 6.859518 5.077138 4.648616 2.675367 3.403675 39 H 6.179932 5.875685 4.633385 2.675770 3.403985 40 H 3.778660 4.023014 2.686508 4.593613 2.150937 41 H 4.904105 7.143503 6.283567 9.740640 6.905663 42 H 7.650918 10.059195 9.629213 13.898557 10.611237 43 H 6.517789 8.773160 8.654874 13.585951 9.854557 44 H 3.356340 5.095617 4.951221 9.787997 6.059477 45 H 2.579419 3.930717 3.508934 8.029996 4.423303 46 H 2.771828 4.805890 4.202490 8.590636 5.102963 47 H 2.697442 4.501139 4.416779 9.468556 5.611756 48 H 3.440357 5.716521 5.412545 10.249784 6.538551 21 22 23 24 25 21 C 0.000000 22 C 1.385600 0.000000 23 C 2.407635 1.399692 0.000000 24 C 2.789242 2.426714 1.399146 0.000000 25 C 2.414394 2.789161 2.407570 1.386121 0.000000 26 C 8.005889 9.042482 8.998193 7.904934 6.702742 27 C 8.678979 9.581272 9.337856 8.132097 7.056907 28 C 10.062176 10.964574 10.698378 9.472475 8.421698 29 C 10.818353 11.820436 11.681113 10.510675 9.378400 30 C 10.293791 11.396417 11.419683 10.343347 9.121450 31 C 8.937291 10.064353 10.147797 9.122093 7.867791 32 H 7.956804 8.390430 8.114767 7.366013 6.877733 33 H 9.046755 10.005113 10.067509 9.182823 8.135379 34 H 5.091741 5.978398 5.818379 4.709328 3.526945 35 H 6.793369 8.061464 8.385729 7.534709 6.162460 36 H 2.942650 4.261992 5.272406 5.281503 4.281301 37 H 1.084396 2.133397 3.385688 3.873403 3.401978 38 H 2.146851 1.083862 2.157582 3.408489 3.872998 39 H 3.873216 3.408599 2.157024 1.083982 2.147641 40 H 3.395686 3.872712 3.390750 2.142440 1.083568 41 H 8.239158 9.026524 8.651170 7.392666 6.419314 42 H 11.896355 12.887292 12.719964 11.529881 10.419533 43 H 11.021387 12.176184 12.282805 11.252807 9.998171 44 H 6.996756 8.149117 8.469526 7.717659 6.493489 45 H 5.341577 6.429059 6.724678 6.024361 4.851599 46 H 6.461707 7.448861 7.319233 6.159555 4.928072 47 H 6.817099 7.974672 8.117546 7.145043 5.828674 48 H 7.844173 8.946320 8.938165 7.824770 6.542686 26 27 28 29 30 26 C 0.000000 27 C 1.393752 0.000000 28 C 2.405793 1.385306 0.000000 29 C 2.825207 2.428898 1.384946 0.000000 30 C 2.443022 2.785971 2.380734 1.390392 0.000000 31 C 1.394886 2.378968 2.720504 2.394065 1.384314 32 H 5.559967 5.493056 6.270588 7.037973 7.091367 33 H 3.049721 3.543378 3.918160 3.899716 3.445959 34 H 3.196780 3.609146 4.993486 5.876986 5.634952 35 H 2.758454 4.040149 4.998686 5.055744 4.099524 36 H 7.296740 8.316095 9.604926 10.031172 9.209397 37 H 8.304535 9.118336 10.487154 11.128951 10.480060 38 H 10.013791 10.597395 11.981575 12.807305 12.337567 39 H 8.132029 8.174759 9.462087 10.593088 10.567382 40 H 5.898363 6.137734 7.480791 8.486391 8.320459 41 H 2.146038 1.081635 2.145995 3.402899 3.867500 42 H 3.908186 3.404869 2.147687 1.083160 2.162221 43 H 3.410128 3.868864 3.377269 2.162204 1.083386 44 H 2.752638 3.992886 4.928426 4.987664 4.058986 45 H 3.461358 4.469167 5.690076 6.121634 5.430960 46 H 3.332380 3.678385 4.770632 5.476096 5.248280 47 H 4.010173 4.742979 5.666712 5.989937 5.425516 48 H 2.668743 3.205858 3.956650 4.270907 3.875589 31 32 33 34 35 31 C 0.000000 32 H 6.400055 0.000000 33 H 2.983893 4.162716 0.000000 34 H 4.434791 5.025083 4.939628 0.000000 35 H 2.823877 7.125643 4.718058 3.490974 0.000000 36 H 7.845910 8.835102 8.537819 5.235549 5.212359 37 H 9.101398 8.414504 9.218375 5.622207 6.806256 38 H 10.990866 9.136845 10.836820 6.999108 8.928230 39 H 9.422596 7.413989 9.463042 4.995980 8.072214 40 H 7.124813 6.524914 7.563231 2.752459 5.623885 41 H 3.367026 5.154986 4.126345 3.169548 4.522630 42 H 3.386794 7.796431 4.661713 6.930399 6.063030 43 H 2.135606 7.883914 3.961848 6.556526 4.572231 44 H 2.821625 5.160999 2.696313 3.633678 2.562678 45 H 4.113828 4.605296 3.796747 2.539849 3.070287 46 H 4.258934 7.389797 6.180065 2.647959 3.061401 47 H 4.432676 8.586451 6.758214 3.889135 2.512484 48 H 3.076736 7.833417 5.640721 3.742966 2.474011 36 37 38 39 40 36 H 0.000000 37 H 2.336636 0.000000 38 H 4.726920 2.457381 0.000000 39 H 6.291862 4.957343 4.303478 0.000000 40 H 4.747478 4.298100 4.956557 2.472111 0.000000 41 H 8.219239 8.790023 10.064960 7.332840 5.455436 42 H 11.095100 12.212021 13.878667 11.571527 9.507820 43 H 9.719418 11.123959 13.085566 11.529235 9.238700 44 H 5.985692 7.000088 8.945288 8.242396 6.076001 45 H 4.836222 5.447207 7.241043 6.598966 4.561370 46 H 5.816758 6.899201 8.475807 6.380797 4.040711 47 H 5.393116 7.007527 8.908505 7.556039 5.157835 48 H 6.714344 8.125883 9.936823 8.085805 5.700256 41 42 43 44 45 41 H 0.000000 42 H 4.287888 0.000000 43 H 4.950478 2.518487 0.000000 44 H 4.475712 5.984610 4.538776 0.000000 45 H 4.538548 7.176798 6.087507 1.771950 0.000000 46 H 3.517975 6.435970 6.082718 4.762084 4.411323 47 H 4.911832 6.909390 6.005952 4.906900 4.853006 48 H 3.563856 5.172140 4.573785 4.424114 4.756247 46 47 48 46 H 0.000000 47 H 1.775963 0.000000 48 H 1.774638 1.771165 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2319115 0.0729738 0.0655477 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.4805137110 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4380574272 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-13308.chk" B after Tr= -0.000077 0.000058 -0.000106 Rot= 1.000000 -0.000003 0.000000 0.000002 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 9.10D-15 for 3651. Iteration 1 A*A^-1 deviation from orthogonality is 2.37D-15 for 3651 732. Iteration 1 A^-1*A deviation from unit magnitude is 9.10D-15 for 3651. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 3660 3566. Error on total polarization charges = 0.01037 SCF Done: E(RwB97XD) = -1794.99735037 A.U. after 5 cycles NFock= 5 Conv=0.85D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000002195 0.000002433 0.000001746 2 9 0.000001046 0.000001667 0.000000126 3 9 -0.000000387 -0.000000673 -0.000001520 4 8 0.000001413 0.000003225 -0.000002340 5 7 -0.000000395 -0.000000844 -0.000000589 6 7 0.000002045 -0.000001324 -0.000001477 7 7 0.000002496 0.000000899 0.000000104 8 7 -0.000002373 -0.000000346 -0.000000337 9 7 -0.000000692 -0.000004048 -0.000003336 10 6 0.000001556 -0.000002166 -0.000000430 11 6 0.000000637 -0.000004709 0.000000939 12 6 0.000001503 -0.000001796 -0.000000613 13 6 0.000002276 0.000002721 -0.000000429 14 6 0.000001012 0.000002007 0.000002857 15 6 -0.000003145 0.000001522 -0.000000700 16 6 -0.000001784 0.000001676 0.000001604 17 6 -0.000001101 -0.000000608 0.000000763 18 6 -0.000000255 0.000001183 0.000001300 19 6 -0.000001586 0.000000244 -0.000001553 20 6 0.000000758 -0.000001189 -0.000001096 21 6 0.000000527 -0.000000374 0.000000780 22 6 0.000003510 -0.000003200 -0.000002009 23 6 0.000001110 -0.000002694 -0.000001029 24 6 -0.000002337 -0.000000281 0.000002369 25 6 -0.000000908 -0.000001979 -0.000000981 26 6 -0.000001317 0.000001491 -0.000002989 27 6 -0.000003200 -0.000000088 0.000003561 28 6 -0.000000565 -0.000000900 0.000000232 29 6 -0.000001246 0.000001357 -0.000002067 30 6 -0.000002223 0.000000466 0.000005287 31 6 0.000002673 0.000001176 0.000000301 32 1 0.000003205 -0.000002246 -0.000001417 33 1 0.000002680 0.000000433 0.000000320 34 1 -0.000002966 -0.000000846 0.000000608 35 1 0.000000265 0.000001741 0.000001221 36 1 0.000001119 0.000001156 0.000001471 37 1 -0.000000304 0.000001068 0.000000231 38 1 0.000001043 -0.000000995 -0.000000784 39 1 -0.000001342 -0.000002042 -0.000001509 40 1 -0.000001151 -0.000000139 -0.000001332 41 1 -0.000001225 0.000000429 -0.000000602 42 1 -0.000000711 0.000001069 -0.000000277 43 1 -0.000000385 0.000002028 0.000001223 44 1 0.000002450 0.000001058 0.000000178 45 1 0.000001166 -0.000000175 0.000000791 46 1 -0.000001604 0.000000696 0.000000077 47 1 -0.000001683 0.000001582 0.000000330 48 1 -0.000001799 0.000000334 0.000000998 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005287 RMS 0.000001703 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000004910 RMS 0.000001045 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= -9.94D-09 DEPred=-1.07D-08 R= 9.32D-01 Trust test= 9.32D-01 RLast= 1.08D-03 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 ITU= -1 -1 0 -1 0 -1 0 0 0 -1 0 0 -1 -1 0 0 0 -1 0 0 ITU= 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 0 ITU= 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 -1 0 0 -1 -1 ITU= 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 0 Eigenvalues --- 0.00000 0.00140 0.00301 0.00413 0.00454 Eigenvalues --- 0.00566 0.00760 0.00920 0.01104 0.01241 Eigenvalues --- 0.01329 0.01498 0.01628 0.01704 0.01807 Eigenvalues --- 0.01834 0.01964 0.02087 0.02121 0.02168 Eigenvalues --- 0.02181 0.02210 0.02244 0.02275 0.02325 Eigenvalues --- 0.02368 0.02428 0.02591 0.02680 0.02857 Eigenvalues --- 0.02989 0.03092 0.03658 0.04223 0.04257 Eigenvalues --- 0.04433 0.04600 0.05058 0.05293 0.05397 Eigenvalues --- 0.05501 0.05620 0.06165 0.06416 0.06591 Eigenvalues --- 0.07174 0.07391 0.08116 0.08670 0.10036 Eigenvalues --- 0.10901 0.11989 0.12508 0.13054 0.13409 Eigenvalues --- 0.13579 0.13977 0.14465 0.14963 0.15243 Eigenvalues --- 0.15358 0.15816 0.15902 0.15949 0.16254 Eigenvalues --- 0.16517 0.17448 0.18271 0.18791 0.19233 Eigenvalues --- 0.19412 0.20356 0.20726 0.21307 0.21854 Eigenvalues --- 0.22048 0.22162 0.22802 0.23117 0.23557 Eigenvalues --- 0.23992 0.24322 0.24665 0.25485 0.26427 Eigenvalues --- 0.26490 0.27187 0.27625 0.28161 0.29070 Eigenvalues --- 0.29953 0.30940 0.31513 0.32920 0.33122 Eigenvalues --- 0.33243 0.33861 0.34113 0.34526 0.34744 Eigenvalues --- 0.35003 0.35165 0.35333 0.35490 0.35551 Eigenvalues --- 0.35560 0.35614 0.35921 0.36078 0.36228 Eigenvalues --- 0.36747 0.37013 0.37512 0.38387 0.39036 Eigenvalues --- 0.40338 0.41172 0.42318 0.42621 0.43646 Eigenvalues --- 0.43847 0.45434 0.46005 0.46869 0.47556 Eigenvalues --- 0.47924 0.48258 0.49101 0.49294 0.50091 Eigenvalues --- 0.51091 0.51412 0.53145 0.53466 0.57239 Eigenvalues --- 0.59790 0.63004 1.23952 Eigenvalue 1 is 3.52D-10 Eigenvector: D19 D17 D18 D13 D12 1 -0.38859 -0.37452 -0.37360 0.28613 0.25802 D9 D58 D65 D57 D44 1 -0.22754 0.11892 -0.11656 0.11601 0.10785 En-DIIS/RFO-DIIS IScMMF= 0 using points: 202 201 200 199 198 RFO step: Lambda=-5.42125401D-10. DidBck=T Rises=F RFO-DIIS coefs: -0.10382 0.00080 -0.02306 0.65143 0.47466 Iteration 1 RMS(Cart)= 0.00016030 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27539 0.00000 0.00000 -0.00001 -0.00001 3.27538 R2 3.24657 0.00000 0.00000 0.00001 0.00001 3.24658 R3 2.55986 0.00000 0.00000 -0.00001 -0.00001 2.55985 R4 2.54146 0.00000 0.00000 0.00001 0.00001 2.54147 R5 2.65407 0.00000 0.00000 0.00002 0.00001 2.65408 R6 1.84110 0.00000 0.00000 0.00000 0.00000 1.84110 R7 2.55558 0.00000 0.00000 -0.00001 -0.00001 2.55558 R8 2.54013 0.00000 0.00000 0.00001 0.00000 2.54014 R9 2.73568 0.00000 0.00000 -0.00001 -0.00001 2.73568 R10 2.49454 0.00000 0.00000 0.00000 0.00000 2.49454 R11 2.56897 0.00000 0.00000 -0.00002 -0.00002 2.56895 R12 2.49730 0.00000 0.00001 -0.00002 -0.00001 2.49729 R13 2.46222 0.00000 -0.00001 0.00001 0.00001 2.46223 R14 2.60716 0.00000 0.00000 0.00000 0.00000 2.60716 R15 2.19182 0.00000 0.00000 0.00000 0.00000 2.19182 R16 2.04248 0.00000 0.00000 -0.00001 -0.00001 2.04248 R17 2.04181 0.00000 0.00000 0.00000 0.00000 2.04181 R18 2.93581 0.00000 -0.00002 0.00001 -0.00001 2.93580 R19 2.06050 0.00000 0.00000 0.00000 0.00000 2.06050 R20 2.06039 0.00000 0.00000 0.00001 0.00001 2.06040 R21 2.95522 0.00000 0.00000 0.00000 0.00000 2.95522 R22 2.88413 0.00000 0.00000 0.00002 0.00002 2.88415 R23 2.90170 0.00000 0.00001 0.00000 0.00001 2.90171 R24 2.84683 0.00000 0.00000 0.00001 0.00002 2.84685 R25 2.06379 0.00000 0.00000 0.00000 -0.00001 2.06379 R26 2.06364 0.00000 0.00000 0.00001 0.00001 2.06365 R27 2.06424 0.00000 0.00000 -0.00001 -0.00001 2.06423 R28 2.06411 0.00000 0.00000 0.00000 0.00000 2.06411 R29 2.58135 0.00000 0.00000 0.00000 0.00000 2.58135 R30 2.04049 0.00000 0.00000 0.00000 0.00000 2.04049 R31 2.78674 0.00000 0.00001 -0.00001 0.00000 2.78673 R32 2.71259 0.00000 -0.00001 -0.00003 -0.00004 2.71256 R33 2.64608 0.00000 0.00000 0.00000 0.00001 2.64609 R34 2.64536 0.00000 0.00000 0.00002 0.00001 2.64537 R35 2.61841 0.00000 0.00000 0.00000 0.00000 2.61840 R36 2.04921 0.00000 0.00000 0.00000 0.00000 2.04921 R37 2.64503 0.00000 -0.00001 -0.00001 -0.00002 2.64502 R38 2.04820 0.00000 0.00000 0.00000 0.00000 2.04820 R39 2.64400 0.00000 -0.00001 0.00000 -0.00001 2.64399 R40 2.61939 0.00000 0.00000 0.00000 0.00000 2.61939 R41 2.04843 0.00000 0.00000 0.00000 0.00000 2.04843 R42 2.04765 0.00000 0.00000 0.00000 0.00000 2.04765 R43 2.63381 0.00000 -0.00001 0.00001 0.00000 2.63381 R44 2.63595 0.00000 -0.00001 0.00000 -0.00001 2.63594 R45 2.61785 0.00000 0.00000 0.00000 0.00000 2.61785 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61717 0.00000 0.00000 0.00001 0.00001 2.61718 R48 2.62746 0.00000 0.00001 0.00000 0.00000 2.62746 R49 2.04688 0.00000 0.00000 0.00000 0.00000 2.04688 R50 2.61597 0.00000 -0.00001 0.00000 -0.00001 2.61596 R51 2.04730 0.00000 0.00000 0.00000 0.00000 2.04730 A1 1.56332 0.00000 0.00000 0.00001 0.00001 1.56333 A2 1.86065 0.00000 -0.00002 0.00000 -0.00002 1.86063 A3 1.91280 0.00000 0.00000 0.00001 0.00001 1.91280 A4 2.11297 0.00000 0.00002 0.00000 0.00002 2.11298 A5 2.25554 0.00000 -0.00001 0.00000 -0.00001 2.25553 A6 1.78838 0.00000 0.00000 -0.00002 -0.00002 1.78836 A7 1.78572 0.00000 0.00000 -0.00001 -0.00001 1.78571 A8 1.95766 0.00000 0.00000 0.00001 0.00001 1.95768 A9 2.00893 0.00000 0.00000 0.00002 0.00002 2.00896 A10 2.12276 0.00000 0.00001 -0.00002 -0.00002 2.12274 A11 2.15147 0.00000 -0.00001 0.00000 0.00000 2.15146 A12 1.92893 0.00000 0.00000 0.00000 0.00000 1.92894 A13 2.14436 0.00000 0.00001 0.00000 0.00001 2.14438 A14 2.20986 0.00000 -0.00001 0.00000 -0.00002 2.20984 A15 1.95450 0.00000 0.00000 0.00000 0.00000 1.95450 A16 1.90066 0.00000 -0.00001 0.00001 -0.00001 1.90065 A17 1.86027 0.00000 0.00001 0.00000 0.00001 1.86028 A18 1.93133 0.00000 0.00000 -0.00001 -0.00001 1.93133 A19 1.91787 0.00000 0.00000 0.00001 0.00000 1.91788 A20 1.89709 0.00000 0.00000 -0.00001 -0.00001 1.89708 A21 1.91355 0.00000 -0.00001 0.00001 0.00000 1.91355 A22 1.92945 0.00000 0.00000 0.00001 0.00002 1.92946 A23 1.86963 0.00000 0.00001 -0.00003 -0.00002 1.86961 A24 1.91501 0.00000 0.00000 0.00001 0.00001 1.91502 A25 1.90809 0.00000 0.00000 -0.00002 -0.00002 1.90807 A26 1.92754 0.00000 0.00000 0.00001 0.00001 1.92755 A27 1.94412 0.00000 0.00000 0.00000 0.00000 1.94412 A28 1.92661 0.00000 0.00002 0.00001 0.00003 1.92664 A29 1.88490 0.00000 -0.00001 0.00000 0.00000 1.88490 A30 1.91485 0.00000 -0.00002 0.00001 -0.00001 1.91484 A31 1.90223 0.00000 0.00000 0.00000 0.00000 1.90223 A32 1.88995 0.00000 0.00000 -0.00002 -0.00002 1.88993 A33 1.92285 0.00000 0.00000 -0.00002 -0.00003 1.92283 A34 1.92531 0.00000 0.00000 0.00001 0.00001 1.92532 A35 1.92876 0.00000 0.00001 0.00000 0.00002 1.92878 A36 1.89867 0.00000 -0.00001 0.00001 0.00000 1.89867 A37 1.89668 0.00000 -0.00001 -0.00001 -0.00001 1.89666 A38 1.89083 0.00000 0.00000 0.00001 0.00001 1.89084 A39 1.98478 0.00000 0.00000 -0.00001 -0.00001 1.98476 A40 2.14638 0.00000 0.00001 0.00000 0.00001 2.14639 A41 2.15194 0.00000 -0.00001 0.00001 0.00000 2.15194 A42 1.92595 0.00000 0.00000 0.00000 0.00000 1.92595 A43 2.10973 0.00000 0.00001 -0.00001 0.00000 2.10972 A44 2.24729 0.00000 -0.00001 0.00001 0.00001 2.24730 A45 1.99295 0.00000 0.00000 -0.00001 -0.00001 1.99294 A46 2.08175 0.00000 0.00000 0.00001 0.00001 2.08176 A47 2.20844 0.00000 0.00000 0.00000 0.00000 2.20844 A48 2.11336 0.00000 0.00000 0.00000 0.00000 2.11336 A49 2.09043 0.00000 0.00000 0.00001 0.00001 2.09044 A50 2.07939 0.00000 0.00000 -0.00001 -0.00001 2.07938 A51 2.10631 0.00000 -0.00001 0.00001 0.00000 2.10631 A52 2.10029 0.00000 0.00000 0.00001 0.00000 2.10029 A53 2.07644 0.00000 0.00001 -0.00001 0.00000 2.07644 A54 2.08794 0.00000 0.00000 0.00000 0.00001 2.08794 A55 2.09922 0.00000 0.00000 0.00000 -0.00001 2.09921 A56 2.09599 0.00000 0.00000 0.00000 0.00000 2.09599 A57 2.09184 0.00000 0.00000 0.00000 0.00000 2.09184 A58 2.09286 0.00000 0.00000 0.00000 0.00000 2.09286 A59 2.09847 0.00000 0.00000 0.00000 0.00000 2.09847 A60 2.08788 0.00000 0.00000 0.00001 0.00001 2.08789 A61 2.09572 0.00000 0.00000 0.00000 0.00000 2.09572 A62 2.09958 0.00000 0.00000 0.00000 -0.00001 2.09958 A63 2.10633 0.00000 0.00000 0.00000 -0.00001 2.10633 A64 2.08526 0.00000 0.00000 0.00001 0.00001 2.08527 A65 2.09157 0.00000 0.00001 -0.00001 0.00000 2.09157 A66 2.09925 0.00000 0.00000 0.00000 0.00000 2.09924 A67 2.13975 0.00000 0.00001 -0.00001 0.00000 2.13975 A68 2.04377 0.00000 0.00000 0.00001 0.00001 2.04378 A69 2.09303 0.00000 0.00000 -0.00001 -0.00001 2.09303 A70 2.08884 0.00000 0.00000 0.00000 0.00000 2.08884 A71 2.10130 0.00000 -0.00001 0.00001 0.00001 2.10131 A72 2.06890 0.00000 0.00000 0.00000 0.00000 2.06891 A73 2.07603 0.00000 0.00000 0.00000 0.00000 2.07603 A74 2.13824 0.00000 0.00000 0.00000 0.00000 2.13824 A75 2.06201 0.00000 -0.00001 0.00000 0.00000 2.06201 A76 2.10255 0.00000 0.00000 -0.00001 0.00000 2.10254 A77 2.11863 0.00000 0.00000 0.00000 0.00001 2.11863 A78 2.08163 0.00000 0.00000 0.00000 0.00000 2.08163 A79 2.11828 0.00000 0.00000 0.00000 0.00000 2.11828 A80 2.08327 0.00000 0.00000 0.00000 0.00000 2.08327 A81 2.08377 0.00000 0.00000 0.00000 0.00000 2.08376 A82 2.05170 0.00000 -0.00001 0.00001 0.00000 2.05170 A83 2.14767 0.00000 0.00001 0.00000 0.00000 2.14768 A84 3.14147 0.00000 0.00002 -0.00002 0.00001 3.14148 A85 3.14186 0.00000 0.00005 -0.00003 0.00002 3.14187 D1 0.00026 0.00000 -0.00002 0.00001 -0.00001 0.00026 D2 3.12767 0.00000 -0.00006 -0.00003 -0.00009 3.12758 D3 0.00805 0.00000 0.00002 0.00000 0.00002 0.00807 D4 -3.11308 0.00000 0.00000 0.00001 0.00001 -3.11307 D5 1.26431 0.00000 0.00005 0.00004 0.00009 1.26439 D6 -0.84914 0.00000 0.00006 0.00001 0.00006 -0.84908 D7 -2.95017 0.00000 0.00005 0.00000 0.00005 -2.95011 D8 0.00507 0.00000 0.00000 0.00000 0.00000 0.00508 D9 3.08666 0.00000 0.00002 0.00014 0.00016 3.08681 D10 -0.00608 0.00000 -0.00001 0.00000 -0.00001 -0.00609 D11 -3.14016 0.00000 0.00000 -0.00002 -0.00002 -3.14017 D12 -3.08130 0.00000 -0.00003 -0.00015 -0.00018 -3.08148 D13 0.06781 0.00000 -0.00001 -0.00018 -0.00019 0.06762 D14 -1.58270 0.00000 0.00005 0.00005 0.00010 -1.58261 D15 2.55884 0.00000 0.00006 0.00005 0.00011 2.55895 D16 0.51514 0.00000 0.00005 0.00006 0.00011 0.51525 D17 1.48588 0.00000 0.00007 0.00022 0.00029 1.48616 D18 -0.65576 0.00000 0.00007 0.00022 0.00030 -0.65546 D19 -2.69946 0.00000 0.00007 0.00023 0.00030 -2.69916 D20 -0.00262 0.00000 0.00001 0.00000 0.00001 -0.00261 D21 3.13199 0.00000 0.00002 0.00000 0.00001 3.13200 D22 -0.00085 0.00000 -0.00001 0.00000 -0.00001 -0.00086 D23 -3.13533 0.00000 -0.00002 0.00001 -0.00002 -3.13535 D24 0.00411 0.00000 0.00002 0.00000 0.00001 0.00412 D25 3.13784 0.00000 0.00000 0.00002 0.00002 3.13786 D26 -0.00852 0.00000 0.00000 -0.00001 -0.00001 -0.00853 D27 -3.13588 0.00000 0.00005 0.00003 0.00008 -3.13580 D28 0.01514 0.00000 0.00001 0.00001 0.00002 0.01516 D29 -3.13632 0.00000 0.00001 0.00002 0.00003 -3.13629 D30 0.95263 0.00000 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-0.02883 D49 -3.13848 0.00000 -0.00002 -0.00004 -0.00006 -3.13854 D50 2.04348 0.00000 -0.00004 -0.00004 -0.00007 2.04340 D51 -1.06623 0.00000 -0.00002 -0.00005 -0.00008 -1.06631 D52 -2.13101 0.00000 -0.00004 -0.00003 -0.00007 -2.13108 D53 1.04246 0.00000 -0.00003 -0.00005 -0.00007 1.04239 D54 1.00703 0.00000 0.00001 -0.00006 -0.00005 1.00698 D55 3.10350 0.00000 0.00000 -0.00006 -0.00005 3.10345 D56 -1.08918 0.00000 0.00001 -0.00004 -0.00003 -1.08920 D57 -1.13154 0.00000 -0.00001 -0.00007 -0.00008 -1.13162 D58 0.96494 0.00000 -0.00001 -0.00007 -0.00009 0.96485 D59 3.05544 0.00000 -0.00001 -0.00005 -0.00006 3.05538 D60 3.08500 0.00000 0.00000 -0.00005 -0.00005 3.08495 D61 -1.10171 0.00000 0.00000 -0.00005 -0.00005 -1.10176 D62 0.98880 0.00000 0.00000 -0.00003 -0.00003 0.98877 D63 2.36963 0.00000 0.00003 0.00006 0.00009 2.36972 D64 -0.78750 0.00000 -0.00002 0.00002 0.00000 -0.78750 D65 -1.76462 0.00000 0.00003 0.00007 0.00010 -1.76452 D66 1.36144 0.00000 -0.00002 0.00003 0.00001 1.36145 D67 0.30961 0.00000 0.00002 0.00007 0.00009 0.30969 D68 -2.84752 0.00000 -0.00003 0.00003 0.00000 -2.84752 D69 -0.01464 0.00000 -0.00003 0.00000 -0.00003 -0.01467 D70 3.13766 0.00000 -0.00002 -0.00001 -0.00003 3.13763 D71 3.10444 0.00000 0.00000 -0.00002 -0.00002 3.10442 D72 -0.02645 0.00000 0.00000 -0.00003 -0.00002 -0.02647 D73 2.83194 0.00000 0.00003 0.00002 0.00005 2.83199 D74 -0.30745 0.00000 0.00005 0.00005 0.00010 -0.30735 D75 -0.32085 0.00000 0.00002 0.00003 0.00006 -0.32079 D76 2.82295 0.00000 0.00004 0.00006 0.00010 2.82305 D77 3.13258 0.00000 0.00001 0.00000 0.00001 3.13260 D78 -0.02754 0.00000 0.00000 0.00000 0.00000 -0.02754 D79 -0.01120 0.00000 -0.00001 -0.00002 -0.00003 -0.01123 D80 3.11186 0.00000 -0.00002 -0.00003 -0.00004 3.11182 D81 -3.13622 0.00000 -0.00002 -0.00001 -0.00003 -3.13625 D82 -0.00115 0.00000 0.00000 -0.00003 -0.00003 -0.00118 D83 0.00754 0.00000 0.00000 0.00001 0.00001 0.00755 D84 -3.14058 0.00000 0.00002 0.00000 0.00002 -3.14056 D85 0.00727 0.00000 0.00001 0.00001 0.00003 0.00730 D86 3.13921 0.00000 0.00000 -0.00001 -0.00001 3.13920 D87 -3.11604 0.00000 0.00002 0.00002 0.00004 -3.11600 D88 0.01590 0.00000 0.00000 0.00000 0.00000 0.01590 D89 3.13796 0.00000 0.00001 0.00000 0.00001 3.13797 D90 0.00040 0.00000 0.00000 0.00000 0.00000 0.00040 D91 0.00601 0.00000 0.00002 0.00002 0.00004 0.00605 D92 -3.13155 0.00000 0.00001 0.00002 0.00003 -3.13152 D93 -3.14157 0.00000 -0.00002 -0.00001 -0.00003 3.14159 D94 0.00319 0.00000 -0.00002 0.00000 -0.00001 0.00317 D95 -0.00400 0.00000 -0.00001 -0.00001 -0.00002 -0.00403 D96 3.14075 0.00000 -0.00001 0.00000 0.00000 3.14075 D97 -0.00002 0.00000 0.00002 0.00000 0.00002 -0.00001 D98 -3.13507 0.00000 -0.00001 0.00002 0.00001 -3.13506 D99 3.13840 0.00000 0.00001 -0.00001 0.00000 3.13840 D100 0.00336 0.00000 -0.00002 0.00001 -0.00001 0.00335 D101 -3.10964 0.00000 -0.00002 0.00000 -0.00001 -3.10966 D102 0.02722 0.00000 -0.00002 -0.00001 -0.00003 0.02718 D103 0.00178 0.00000 -0.00003 0.00002 -0.00001 0.00177 D104 3.13864 0.00000 -0.00003 0.00000 -0.00003 3.13861 D105 -0.02215 0.00000 0.00001 0.00003 0.00004 -0.02211 D106 3.10870 0.00000 0.00002 0.00002 0.00004 3.10874 D107 -3.13281 0.00000 0.00002 0.00001 0.00004 -3.13278 D108 -0.00196 0.00000 0.00003 0.00001 0.00004 -0.00192 D109 3.13917 0.00000 0.00000 0.00000 0.00000 3.13917 D110 -0.00044 0.00000 0.00000 -0.00001 -0.00001 -0.00044 D111 0.00235 0.00000 0.00000 0.00001 0.00002 0.00237 D112 -3.13726 0.00000 0.00000 0.00000 0.00001 -3.13725 D113 -3.14044 0.00000 0.00002 -0.00002 -0.00001 -3.14044 D114 0.00062 0.00000 0.00001 -0.00001 0.00000 0.00062 D115 -0.00084 0.00000 0.00002 -0.00001 0.00000 -0.00083 D116 3.14022 0.00000 0.00001 0.00000 0.00001 3.14023 D117 0.00069 0.00000 -0.00002 0.00004 0.00002 0.00071 D118 3.14117 0.00000 -0.00001 0.00001 0.00000 3.14117 D119 -3.14036 0.00000 -0.00001 0.00002 0.00002 -3.14034 D120 0.00011 0.00000 0.00000 0.00000 0.00000 0.00011 D121 3.13177 0.00000 0.00000 -0.00004 -0.00004 3.13172 D122 0.00073 0.00000 -0.00001 -0.00003 -0.00004 0.00069 D123 -0.00873 0.00000 -0.00001 -0.00001 -0.00002 -0.00875 D124 -3.13977 0.00000 -0.00001 -0.00001 -0.00002 -3.13979 Item Value Threshold Converged? Maximum Force 0.000005 0.000002 NO RMS Force 0.000001 0.000001 NO Maximum Displacement 0.000732 0.000006 NO RMS Displacement 0.000160 0.000004 NO Predicted change in Energy=-1.472726D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992899 7.927720 6.677305 2 9 0 -2.006982 10.812321 2.835623 3 9 0 2.412091 9.469371 -0.000091 4 8 0 1.072992 8.393417 4.471222 5 7 0 1.117309 11.169740 5.084329 6 7 0 2.151883 10.906588 5.914550 7 7 0 2.699546 12.551120 4.462338 8 7 0 -0.511399 7.358185 6.486269 9 7 0 3.789759 4.281807 11.978617 10 6 0 3.071518 11.759503 5.503026 11 6 0 1.463990 12.145495 4.227273 12 6 0 -0.104826 10.396190 5.145287 13 6 0 -0.064472 9.169030 4.193450 14 6 0 -1.365212 8.319498 4.372207 15 6 0 -1.373853 7.104308 3.433560 16 6 0 -1.499391 7.859351 5.800411 17 6 0 -2.209269 7.235628 8.040577 18 6 0 -0.890955 7.007064 7.765362 19 6 0 2.997824 4.744152 11.268442 20 6 0 0.109671 6.428905 8.681412 21 6 0 -0.108424 6.398324 10.064235 22 6 0 0.832792 5.843464 10.916367 23 6 0 2.017503 5.316087 10.389636 24 6 0 2.251303 5.348911 9.010558 25 6 0 1.300625 5.902584 8.167359 26 6 0 0.062489 9.652365 2.751356 27 6 0 1.188026 9.325421 1.997154 28 6 0 1.313308 9.799618 0.701576 29 6 0 0.352982 10.600180 0.105786 30 6 0 -0.775573 10.932486 0.846818 31 6 0 -0.899238 10.457701 2.141266 32 1 0 4.042609 11.816856 5.974079 33 1 0 0.794457 12.524914 3.468855 34 1 0 0.904681 7.946516 5.320427 35 1 0 -2.219796 8.957123 4.135934 36 1 0 -2.757804 7.021974 8.945776 37 1 0 -1.011605 6.825419 10.485863 38 1 0 0.658187 5.825272 11.985918 39 1 0 3.170042 4.940459 8.605459 40 1 0 1.475475 5.924292 7.098213 41 1 0 1.961336 8.705419 2.430192 42 1 0 0.485493 10.953687 -0.909452 43 1 0 -1.558906 11.555733 0.432480 44 1 0 -0.946169 11.045204 4.900691 45 1 0 -0.210188 10.061532 6.177612 46 1 0 -0.494654 6.482399 3.614623 47 1 0 -2.270443 6.502945 3.600021 48 1 0 -1.365195 7.426728 2.389988 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.904230 0.000000 3 F 8.728013 5.419686 0.000000 4 O 4.649209 4.244116 4.789937 0.000000 5 N 5.471936 3.865957 5.515346 2.843560 0.000000 6 N 5.993682 5.175407 6.092313 3.092447 1.352353 7 N 7.660668 5.274564 5.430753 4.464555 2.190560 8 N 2.553176 5.243572 7.421373 2.764492 4.375624 9 N 9.348852 12.642949 13.126242 8.980376 10.105287 10 C 7.269020 5.814065 5.996986 4.048365 2.083761 11 C 6.607279 3.970099 5.092262 3.780274 1.344183 12 C 4.096509 3.020912 5.802481 2.419239 1.447657 13 C 4.035600 2.883998 4.879483 1.404477 2.488597 14 C 2.848917 2.997854 5.891283 2.441333 3.846285 15 C 3.717686 3.808903 5.631772 2.953912 5.045658 16 C 1.733258 4.215170 7.178975 2.944338 4.280020 17 C 1.718016 6.318640 9.539336 4.985380 5.939930 18 C 2.539615 6.326755 8.790639 4.078042 5.343121 19 C 8.191606 11.531834 12.233177 7.951372 9.114152 20 C 3.986080 7.607090 9.482303 4.744787 6.035716 21 C 4.704312 8.679904 10.820119 6.054580 7.004877 22 C 6.078625 9.902136 11.610790 6.935406 7.903344 23 C 6.760633 10.171931 11.196066 6.737187 7.951220 24 C 6.292533 9.279637 9.909381 5.591333 7.112192 25 C 4.975518 7.967007 8.981346 4.462903 6.105868 26 C 5.265252 2.373881 3.622785 2.358814 2.976212 27 C 6.429426 3.622427 2.346922 2.646295 3.596827 28 C 7.599786 4.074807 1.344888 4.030556 4.596104 29 C 7.843585 3.614754 2.351567 4.944213 5.068973 30 C 6.923852 2.342254 3.608207 4.795869 4.647127 31 C 5.599988 1.354616 4.065354 3.685058 3.638006 32 H 8.069590 6.888871 6.622687 4.774635 3.125347 33 H 6.765531 3.343952 4.897618 4.260467 2.133186 34 H 4.127057 4.781723 5.735790 0.974269 3.238847 35 H 2.848846 2.275491 6.230848 3.357474 4.114778 36 H 2.453896 7.229415 10.618197 6.047933 6.865220 37 H 4.432348 8.684028 11.343166 6.555919 7.251343 38 H 6.777322 10.756472 12.649903 7.952238 8.741056 39 H 7.115008 9.724780 9.754026 5.780351 7.444194 40 H 4.915003 7.361386 7.989415 3.627624 5.630163 41 H 6.571699 4.511204 2.587098 2.247733 3.718831 42 H 8.877757 4.500890 2.596518 5.987636 6.030861 43 H 7.363196 2.555099 4.506533 5.765289 5.380597 44 H 4.130879 2.333252 6.146448 3.360569 2.075373 45 H 3.542079 3.867951 6.737285 2.709414 2.045884 46 H 4.208348 4.652118 5.517004 2.615964 5.170071 47 H 3.467217 4.384568 6.609585 3.938455 5.954747 48 H 4.613187 3.474582 4.914546 3.348250 5.237599 6 7 8 9 10 6 N 0.000000 7 N 2.261270 0.000000 8 N 4.473376 6.432188 0.000000 9 N 9.129253 11.227848 7.624299 0.000000 10 C 1.320056 1.359431 5.759832 9.917918 0.000000 11 C 2.203404 1.321509 5.650094 11.284065 2.088225 12 C 2.438238 3.602033 3.345596 9.962322 3.475020 13 C 3.300534 4.376144 2.955659 9.967390 4.273169 14 C 4.630530 5.868305 2.474345 10.036640 5.726863 15 C 5.748344 6.878861 3.182344 10.375326 6.761276 16 C 4.757150 6.436941 1.302957 8.885052 6.016048 17 C 6.084044 8.071848 2.305137 7.760255 7.402117 18 C 5.281160 7.385000 1.379647 6.862042 6.588250 19 C 8.207033 10.361505 6.482051 1.159859 9.080782 20 C 5.645865 7.873345 2.463319 5.387451 6.876769 21 C 6.530951 8.781962 3.726333 4.831183 7.723918 22 C 7.238328 9.493783 4.871036 3.508675 8.325604 23 C 7.162273 9.377833 5.079545 2.595282 8.155215 24 C 6.362619 8.529891 4.247556 3.509264 7.353314 25 C 5.553364 7.738682 2.868496 4.832017 6.673698 26 C 3.993049 4.276015 4.420655 11.308306 4.589768 27 C 4.333025 4.332085 5.187507 11.482015 4.665130 28 C 5.394783 4.861661 6.538565 12.796511 5.475981 29 C 6.088651 5.319030 7.208901 13.881548 6.153427 30 C 5.852570 5.269574 6.681978 13.747390 6.096256 31 C 4.873245 4.766658 5.351306 12.526047 5.363117 32 H 2.099280 2.151354 6.393831 9.638225 1.080832 33 H 3.231564 2.148734 6.124144 12.220339 3.147811 34 H 3.266577 5.015999 1.926293 8.129284 4.389465 35 H 5.106414 6.101088 3.316520 10.930737 6.141684 36 H 6.955831 8.969690 3.347917 7.718628 8.263033 37 H 6.896412 9.101601 4.065808 5.634836 8.114540 38 H 8.056823 10.296040 5.827854 3.491286 9.114119 39 H 6.623620 8.678075 4.887675 3.492287 7.492274 40 H 5.165448 7.236092 2.525508 5.645530 6.256330 41 H 4.125798 4.411801 4.937735 10.681007 4.472387 42 H 7.024677 6.025774 8.283606 14.884035 6.961088 43 H 6.651649 5.946845 7.440769 14.657131 6.869701 44 H 3.262675 3.968775 4.036978 10.875182 4.124905 45 H 2.522439 4.196042 2.737532 9.113531 3.756031 46 H 5.645110 6.910203 3.002271 9.651694 6.643153 47 H 6.656281 7.875582 3.486560 10.576406 7.732359 48 H 6.074685 6.861206 4.184876 11.331632 6.938903 11 12 13 14 15 11 C 0.000000 12 C 2.522697 0.000000 13 C 3.346145 1.553559 0.000000 14 C 4.760634 2.549289 1.563835 0.000000 15 C 5.839255 3.921342 2.560271 1.535519 0.000000 16 C 5.443108 2.968089 2.521225 1.506488 2.487535 17 C 7.220867 4.774991 4.810258 3.917161 4.683991 18 C 6.668381 4.355338 4.256257 3.668911 4.359719 19 C 10.330081 8.891850 8.888909 8.909391 9.277245 20 C 7.372444 5.318791 5.261218 4.931417 5.495177 21 C 8.341018 6.338690 6.491907 6.137558 6.787162 22 C 9.211839 7.410250 7.553945 7.334031 7.902621 23 C 9.215308 7.603613 7.587655 7.528127 7.942671 24 C 8.348247 6.779874 6.569676 6.589224 6.879395 25 C 7.384098 5.594704 5.322134 5.229851 5.568288 26 C 3.218420 2.512405 1.526227 2.538114 3.003511 27 C 3.605884 3.567738 2.533166 3.629295 3.682368 28 C 4.237496 4.702507 3.806456 4.778991 4.685005 29 C 4.539713 5.064363 4.351030 5.133814 5.126125 30 C 4.232553 4.383418 3.849076 4.427611 4.658768 31 C 3.575601 3.107896 2.563000 3.125083 3.624987 32 H 3.131870 4.461659 5.200936 6.636417 7.615800 33 H 1.080477 2.854925 3.539033 4.813079 5.838303 34 H 4.374841 2.655312 1.924545 2.488102 3.075922 35 H 4.872816 2.750056 2.166479 1.092110 2.154500 36 H 8.144832 5.733005 5.869283 4.953829 5.683891 37 H 8.579145 6.488020 6.781153 6.303499 7.067105 38 H 10.039477 8.262549 8.510317 8.263408 8.883014 39 H 8.601841 7.243104 6.914385 7.064479 7.216493 40 H 6.851699 5.129244 4.619243 4.608430 4.789655 41 H 3.912924 3.807818 2.725420 3.871211 3.833248 42 H 5.363190 6.108940 5.433883 6.185466 6.093984 43 H 4.887349 5.066502 4.698360 5.102174 5.371769 44 H 2.733679 1.090369 2.190344 2.807911 4.226824 45 H 3.309017 1.090317 2.180525 2.761928 4.198703 46 H 6.023477 4.220505 2.781741 2.169502 1.092038 47 H 6.795425 4.715411 3.510907 2.171538 1.092346 48 H 5.800574 4.242394 2.824884 2.173989 1.092278 16 17 18 19 20 16 C 0.000000 17 C 2.431317 0.000000 18 C 2.226571 1.365993 0.000000 19 C 7.734905 6.613651 5.702187 0.000000 20 C 3.596585 2.537510 1.474676 4.227593 0.000000 21 C 4.716946 3.034769 2.503545 3.719566 1.400250 22 C 5.972929 4.411624 3.775461 2.453529 2.420882 23 C 6.316464 5.202722 4.266772 1.435423 2.792170 24 C 5.538506 4.939359 3.764807 2.453787 2.421014 25 C 4.155895 3.756652 2.486866 3.720102 1.399869 26 C 3.866667 6.243186 5.748646 10.259021 6.749703 27 C 4.882247 7.240982 6.555088 10.498580 7.364236 28 C 6.137917 8.534842 7.909122 11.834440 8.745755 29 C 6.585756 8.991455 8.551431 12.879951 9.539397 30 C 5.874194 8.214159 7.955407 12.694260 9.080020 31 C 4.527798 6.848344 6.598290 11.451510 7.747426 32 H 6.812178 8.021474 7.119189 8.896347 7.199143 33 H 5.697839 7.609176 7.193556 11.235152 8.049907 34 H 2.453068 4.195386 3.175624 7.072147 3.772453 35 H 2.120041 4.267306 4.329122 9.790064 5.699095 36 H 3.489717 1.079779 2.208784 6.611392 2.940074 37 H 4.822905 2.753560 2.729227 4.584716 2.161140 38 H 6.859527 5.077118 4.648609 2.675349 3.403675 39 H 6.179953 5.875703 4.633392 2.675757 3.403984 40 H 3.778699 4.023058 2.686536 4.593592 2.150947 41 H 4.904165 7.143575 6.283631 9.740668 6.905718 42 H 7.650944 10.059262 9.629270 13.898606 10.611295 43 H 6.517781 8.773222 8.654924 13.586004 9.854613 44 H 3.356369 5.095800 4.951359 9.788084 6.059609 45 H 2.579520 3.930992 3.509155 8.030095 4.423495 46 H 2.771851 4.805864 4.202495 8.590684 5.102982 47 H 2.697419 4.501011 4.416694 9.468509 5.611681 48 H 3.440371 5.716479 5.412547 10.249834 6.538570 21 22 23 24 25 21 C 0.000000 22 C 1.385599 0.000000 23 C 2.407631 1.399683 0.000000 24 C 2.789232 2.426699 1.399142 0.000000 25 C 2.414397 2.789159 2.407572 1.386119 0.000000 26 C 8.006010 9.042594 8.998262 7.904950 6.702756 27 C 8.679083 9.581367 9.337910 8.132099 7.056907 28 C 10.062281 10.964671 10.698432 9.472476 8.421696 29 C 10.818466 11.820543 11.681175 10.510681 9.378401 30 C 10.293905 11.396526 11.419745 10.343352 9.121449 31 C 8.937414 10.064468 10.147866 9.122106 7.867801 32 H 7.957445 8.391099 8.115307 7.366362 6.878050 33 H 9.047062 10.005432 10.067782 9.183022 8.135564 34 H 5.091856 5.978507 5.818454 4.709353 3.526961 35 H 6.793387 8.061479 8.385740 7.534712 6.162464 36 H 2.942636 4.261983 5.272413 5.281524 4.281333 37 H 1.084397 2.133394 3.385681 3.873393 3.401983 38 H 2.146846 1.083862 2.157574 3.408476 3.872995 39 H 3.873207 3.408585 2.157019 1.083983 2.147635 40 H 3.395692 3.872709 3.390748 2.142437 1.083567 41 H 8.239248 9.026604 8.651213 7.392661 6.419308 42 H 11.896465 12.887397 12.720023 11.529883 10.419530 43 H 11.021501 12.176294 12.282868 11.252811 9.998168 44 H 6.996963 8.149304 8.469631 7.717680 6.493515 45 H 5.341843 6.429285 6.724805 6.024393 4.851649 46 H 6.461713 7.448880 7.319290 6.159641 4.928146 47 H 6.816988 7.974578 8.117510 7.145060 5.828682 48 H 7.844180 8.946341 8.938222 7.824853 6.542754 26 27 28 29 30 26 C 0.000000 27 C 1.393752 0.000000 28 C 2.405790 1.385308 0.000000 29 C 2.825204 2.428905 1.384952 0.000000 30 C 2.443015 2.785973 2.380737 1.390393 0.000000 31 C 1.394882 2.378969 2.720504 2.394062 1.384308 32 H 5.559885 5.492889 6.270376 7.037792 7.091248 33 H 3.049937 3.543664 3.918453 3.899966 3.446143 34 H 3.196770 3.609129 4.993470 5.876971 5.634931 35 H 2.758486 4.040207 4.998743 5.055780 4.099527 36 H 7.296839 8.316177 9.605003 10.031250 9.209477 37 H 8.304692 9.118475 10.487295 11.129102 10.480215 38 H 10.013922 10.597509 11.981693 12.807437 12.337700 39 H 8.132003 8.174716 9.462043 10.593050 10.567345 40 H 5.898324 6.137680 7.480736 8.486339 8.320406 41 H 2.146036 1.081635 2.146001 3.402908 3.867501 42 H 3.908182 3.404873 2.147688 1.083160 2.162227 43 H 3.410120 3.868866 3.377272 2.162204 1.083385 44 H 2.752641 3.992865 4.928416 4.987680 4.059026 45 H 3.461358 4.469126 5.690044 6.121631 5.430983 46 H 3.332315 3.678369 4.770588 5.475997 5.248136 47 H 4.010194 4.743054 5.666772 5.989939 5.425458 48 H 2.668769 3.205977 3.956731 4.270891 3.875483 31 32 33 34 35 31 C 0.000000 32 H 6.399970 0.000000 33 H 2.984035 4.162690 0.000000 34 H 4.434777 5.025275 4.939858 0.000000 35 H 2.823882 7.125627 4.718034 3.490947 0.000000 36 H 7.846008 8.835581 8.538007 5.235621 5.212373 37 H 9.101561 8.415207 9.218704 5.622343 6.806283 38 H 10.991003 9.137592 10.837164 6.999229 8.928243 39 H 9.422569 7.414201 9.463195 4.995966 8.072212 40 H 7.124773 6.525041 7.563348 2.752402 5.623894 41 H 3.367024 5.154791 4.126617 3.169529 4.522695 42 H 3.386793 7.796226 4.661951 6.930382 6.063067 43 H 2.135599 7.883811 3.961970 6.556503 4.572211 44 H 2.821665 5.160961 2.696196 3.633688 2.562627 45 H 4.113858 4.605309 3.796699 2.539880 3.070292 46 H 4.258814 7.389873 6.180214 2.647932 3.061395 47 H 4.432636 8.586525 6.758322 3.889100 2.512520 48 H 3.076650 7.833471 5.640882 3.742992 2.474020 36 37 38 39 40 36 H 0.000000 37 H 2.336603 0.000000 38 H 4.726897 2.457370 0.000000 39 H 6.291890 4.957335 4.303465 0.000000 40 H 4.747531 4.298113 4.956554 2.472099 0.000000 41 H 8.219313 8.790143 10.065056 7.332791 5.455378 42 H 11.095173 12.212171 13.878798 11.571484 9.507764 43 H 9.719492 11.124114 13.085703 11.529197 9.238646 44 H 5.985909 7.000358 8.945506 8.242354 6.075952 45 H 4.836527 5.447543 7.241298 6.598923 4.561328 46 H 5.816716 6.899191 8.475815 6.380910 4.040828 47 H 5.392959 7.007388 8.908388 7.556100 5.157915 48 H 6.714279 8.125872 9.936831 8.085913 5.700360 41 42 43 44 45 41 H 0.000000 42 H 4.287895 0.000000 43 H 4.950479 2.518494 0.000000 44 H 4.475661 5.984630 4.538832 0.000000 45 H 4.538470 7.176795 6.087546 1.771949 0.000000 46 H 3.518037 6.435865 6.082547 4.762040 4.411351 47 H 4.911959 6.909388 6.005852 4.906888 4.853057 48 H 3.564053 5.172117 4.573624 4.424090 4.756293 46 47 48 46 H 0.000000 47 H 1.775968 0.000000 48 H 1.774635 1.771166 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2319081 0.0729720 0.0655462 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.4639928994 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4215371481 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-13308.chk" B after Tr= -0.000081 -0.000022 0.000024 Rot= 1.000000 0.000001 0.000000 0.000003 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 6.66D-15 for 3664. Iteration 1 A*A^-1 deviation from orthogonality is 2.50D-15 for 1364 734. Iteration 1 A^-1*A deviation from unit magnitude is 6.66D-15 for 3664. Iteration 1 A^-1*A deviation from orthogonality is 2.21D-15 for 2708 2643. Error on total polarization charges = 0.01037 SCF Done: E(RwB97XD) = -1794.99735037 A.U. after 5 cycles NFock= 5 Conv=0.80D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000001673 0.000001433 0.000003248 2 9 -0.000002073 0.000001961 0.000001186 3 9 -0.000003270 0.000000556 0.000001032 4 8 -0.000007376 -0.000000196 0.000003836 5 7 -0.000005776 0.000005129 -0.000003440 6 7 0.000002391 0.000005593 -0.000003862 7 7 0.000002922 -0.000002094 -0.000002839 8 7 0.000001014 0.000003770 -0.000005709 9 7 -0.000000400 -0.000003737 -0.000002683 10 6 0.000011557 -0.000006551 0.000008746 11 6 -0.000005383 -0.000004921 -0.000000215 12 6 0.000000154 -0.000007717 0.000000997 13 6 0.000006158 0.000004629 -0.000006161 14 6 -0.000000348 0.000000355 0.000004845 15 6 0.000005132 0.000001013 0.000002375 16 6 0.000006699 -0.000003404 0.000002641 17 6 -0.000002491 0.000002037 -0.000001095 18 6 -0.000001986 0.000000725 -0.000002412 19 6 0.000007994 -0.000005406 0.000005673 20 6 0.000006331 -0.000000314 0.000000062 21 6 -0.000000687 0.000000037 -0.000001939 22 6 -0.000002238 0.000001841 0.000002041 23 6 -0.000003339 -0.000000390 -0.000007184 24 6 0.000000641 -0.000003684 -0.000003827 25 6 -0.000006532 0.000000242 0.000001535 26 6 -0.000001784 -0.000002275 0.000002160 27 6 -0.000003530 0.000002129 0.000001325 28 6 -0.000001217 -0.000000130 -0.000002135 29 6 0.000001421 -0.000002908 0.000000843 30 6 0.000000075 0.000004128 -0.000000213 31 6 0.000003208 0.000000024 0.000002586 32 1 0.000006291 -0.000001518 -0.000000077 33 1 0.000000409 -0.000000537 0.000001649 34 1 0.000000091 -0.000000253 -0.000000548 35 1 -0.000000619 0.000003121 -0.000000418 36 1 0.000001342 0.000002073 0.000001433 37 1 -0.000000078 -0.000000079 -0.000000585 38 1 0.000000788 -0.000001872 -0.000000435 39 1 -0.000001704 -0.000001673 -0.000001015 40 1 -0.000001835 0.000000047 -0.000001787 41 1 -0.000001265 -0.000000607 -0.000001515 42 1 -0.000001363 0.000001186 -0.000000538 43 1 -0.000000388 0.000002536 0.000001044 44 1 0.000002491 0.000001704 0.000000072 45 1 0.000001412 -0.000000523 -0.000000580 46 1 -0.000005343 0.000001267 -0.000000824 47 1 -0.000003285 0.000001306 0.000000954 48 1 -0.000002537 0.000001947 0.000001752 ------------------------------------------------------------------- Cartesian Forces: Max 0.000011557 RMS 0.000003221 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000010726 RMS 0.000002028 Search for a local minimum. Step number 203 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 DE= 1.95D-09 DEPred=-1.47D-09 R=-1.33D+00 Trust test=-1.33D+00 RLast= 7.78D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 ITU= 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 0 -1 -1 0 0 0 -1 0 ITU= 0 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 ITU= 0 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 -1 0 0 -1 ITU= -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 Eigenvalues --- 0.00000 0.00142 0.00259 0.00327 0.00455 Eigenvalues --- 0.00669 0.00742 0.01097 0.01122 0.01279 Eigenvalues --- 0.01451 0.01509 0.01544 0.01650 0.01791 Eigenvalues --- 0.01809 0.01955 0.02068 0.02131 0.02170 Eigenvalues --- 0.02173 0.02186 0.02241 0.02287 0.02298 Eigenvalues --- 0.02337 0.02472 0.02566 0.02631 0.02820 Eigenvalues --- 0.02962 0.03002 0.03728 0.04212 0.04221 Eigenvalues --- 0.04487 0.04706 0.05102 0.05351 0.05411 Eigenvalues --- 0.05507 0.05621 0.05997 0.06516 0.06631 Eigenvalues --- 0.07214 0.07585 0.08165 0.08471 0.10024 Eigenvalues --- 0.10884 0.12012 0.12562 0.13141 0.13358 Eigenvalues --- 0.13524 0.14033 0.14464 0.15005 0.15181 Eigenvalues --- 0.15447 0.15782 0.15898 0.15935 0.16279 Eigenvalues --- 0.16527 0.17427 0.18019 0.18786 0.19250 Eigenvalues --- 0.19546 0.20428 0.20717 0.21307 0.21977 Eigenvalues --- 0.22126 0.22193 0.22761 0.23038 0.23627 Eigenvalues --- 0.24103 0.24554 0.24610 0.25587 0.26478 Eigenvalues --- 0.26949 0.27130 0.28014 0.29041 0.29938 Eigenvalues --- 0.30942 0.31475 0.32585 0.32963 0.33208 Eigenvalues --- 0.33760 0.33851 0.34138 0.34513 0.34743 Eigenvalues --- 0.35117 0.35179 0.35418 0.35498 0.35562 Eigenvalues --- 0.35589 0.35700 0.35951 0.36064 0.36379 Eigenvalues --- 0.36902 0.37062 0.37253 0.38515 0.39338 Eigenvalues --- 0.40392 0.41356 0.42339 0.42670 0.43491 Eigenvalues --- 0.44538 0.45418 0.46015 0.46477 0.47476 Eigenvalues --- 0.47573 0.48629 0.49032 0.49343 0.50302 Eigenvalues --- 0.51092 0.51448 0.53102 0.53908 0.58264 Eigenvalues --- 0.60347 0.64499 1.24079 Eigenvalue 1 is 3.36D-08 Eigenvector: D63 D65 D67 D64 D66 1 -0.29268 -0.29240 -0.28366 -0.23997 -0.23969 D68 D7 D5 D6 D45 1 -0.23096 0.22679 0.20135 0.19760 -0.13128 En-DIIS/RFO-DIIS IScMMF= 0 using points: 203 202 201 200 199 RFO step: Lambda=-1.80252595D-09. DidBck=T Rises=F RFO-DIIS coefs: 0.08749 0.19942 0.01982 0.05238 0.64090 Iteration 1 RMS(Cart)= 0.00010477 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 3.27538 0.00000 0.00001 0.00000 0.00000 3.27539 R2 3.24658 0.00000 -0.00001 0.00000 -0.00001 3.24657 R3 2.55985 0.00000 0.00001 0.00000 0.00001 2.55986 R4 2.54147 0.00000 -0.00001 0.00000 -0.00001 2.54146 R5 2.65408 0.00000 -0.00001 0.00000 -0.00001 2.65407 R6 1.84110 0.00000 0.00000 0.00000 0.00000 1.84110 R7 2.55558 0.00001 0.00001 0.00000 0.00000 2.55558 R8 2.54014 -0.00001 -0.00001 0.00000 -0.00001 2.54013 R9 2.73568 0.00000 0.00001 -0.00001 0.00000 2.73568 R10 2.49454 0.00000 0.00000 0.00000 0.00000 2.49454 R11 2.56895 0.00001 0.00002 0.00001 0.00002 2.56897 R12 2.49729 0.00001 0.00001 0.00000 0.00001 2.49730 R13 2.46223 -0.00001 -0.00001 0.00000 -0.00001 2.46223 R14 2.60716 0.00000 0.00000 0.00000 0.00000 2.60716 R15 2.19182 0.00000 0.00000 0.00000 0.00000 2.19182 R16 2.04248 0.00000 0.00001 0.00000 0.00001 2.04249 R17 2.04181 0.00000 0.00000 0.00000 0.00000 2.04181 R18 2.93580 0.00000 -0.00001 -0.00001 -0.00001 2.93579 R19 2.06050 0.00000 0.00000 0.00000 0.00000 2.06049 R20 2.06040 0.00000 0.00000 0.00000 0.00000 2.06040 R21 2.95522 0.00000 0.00000 0.00001 0.00001 2.95523 R22 2.88415 0.00000 -0.00002 0.00000 -0.00002 2.88413 R23 2.90171 0.00000 0.00000 -0.00001 -0.00001 2.90170 R24 2.84685 -0.00001 -0.00002 0.00000 -0.00002 2.84683 R25 2.06379 0.00000 0.00000 0.00000 0.00000 2.06379 R26 2.06365 0.00000 -0.00001 0.00000 -0.00001 2.06364 R27 2.06423 0.00000 0.00000 0.00000 0.00000 2.06424 R28 2.06411 0.00000 0.00000 0.00000 0.00000 2.06411 R29 2.58135 0.00000 0.00000 0.00000 0.00000 2.58135 R30 2.04049 0.00000 0.00000 0.00000 0.00000 2.04049 R31 2.78673 0.00000 0.00000 0.00000 0.00000 2.78673 R32 2.71256 0.00001 0.00003 0.00000 0.00003 2.71259 R33 2.64609 0.00000 0.00000 0.00000 0.00000 2.64609 R34 2.64537 -0.00001 -0.00001 0.00000 -0.00002 2.64535 R35 2.61840 0.00000 0.00000 0.00000 0.00000 2.61841 R36 2.04921 0.00000 0.00000 0.00000 0.00000 2.04921 R37 2.64502 0.00001 0.00001 0.00001 0.00002 2.64503 R38 2.04820 0.00000 0.00000 0.00000 0.00000 2.04820 R39 2.64399 0.00000 0.00000 0.00000 0.00001 2.64400 R40 2.61939 0.00000 0.00000 0.00000 0.00000 2.61939 R41 2.04843 0.00000 0.00000 0.00000 0.00000 2.04843 R42 2.04765 0.00000 0.00000 0.00000 0.00000 2.04765 R43 2.63381 0.00000 -0.00001 0.00000 -0.00001 2.63380 R44 2.63594 0.00000 0.00000 0.00000 0.00000 2.63594 R45 2.61785 0.00000 0.00000 0.00000 0.00000 2.61785 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61718 0.00000 -0.00001 0.00000 0.00000 2.61717 R48 2.62746 0.00000 0.00000 0.00000 0.00000 2.62746 R49 2.04688 0.00000 0.00000 0.00000 0.00000 2.04688 R50 2.61596 0.00000 0.00001 0.00000 0.00001 2.61597 R51 2.04730 0.00000 0.00000 0.00000 0.00000 2.04730 A1 1.56333 0.00000 -0.00001 0.00000 0.00000 1.56333 A2 1.86063 0.00000 0.00001 0.00000 0.00001 1.86063 A3 1.91280 0.00000 0.00000 0.00000 0.00000 1.91280 A4 2.11298 0.00000 0.00000 0.00000 0.00000 2.11298 A5 2.25553 0.00000 0.00000 0.00000 0.00000 2.25553 A6 1.78836 0.00001 0.00002 0.00000 0.00002 1.78837 A7 1.78571 0.00000 0.00001 0.00000 0.00001 1.78571 A8 1.95768 0.00000 -0.00001 0.00000 -0.00001 1.95767 A9 2.00896 -0.00001 -0.00002 0.00000 -0.00002 2.00894 A10 2.12274 0.00001 0.00002 0.00000 0.00002 2.12277 A11 2.15146 0.00000 0.00000 0.00000 0.00000 2.15146 A12 1.92894 0.00000 0.00000 0.00000 0.00000 1.92894 A13 2.14438 0.00000 -0.00001 0.00000 -0.00001 2.14437 A14 2.20984 0.00000 0.00001 0.00000 0.00001 2.20985 A15 1.95450 0.00000 0.00000 -0.00001 -0.00001 1.95448 A16 1.90065 0.00000 0.00000 0.00000 -0.00001 1.90064 A17 1.86028 0.00000 0.00000 0.00001 0.00000 1.86028 A18 1.93133 0.00000 0.00001 0.00001 0.00001 1.93134 A19 1.91788 0.00000 0.00000 0.00000 0.00000 1.91788 A20 1.89708 0.00000 0.00001 0.00000 0.00001 1.89709 A21 1.91355 0.00000 -0.00001 0.00000 -0.00001 1.91354 A22 1.92946 0.00000 -0.00001 0.00000 -0.00001 1.92945 A23 1.86961 0.00000 0.00002 0.00000 0.00003 1.86964 A24 1.91502 0.00000 -0.00001 0.00000 -0.00001 1.91501 A25 1.90807 0.00000 0.00002 0.00001 0.00002 1.90810 A26 1.92755 0.00000 -0.00001 0.00000 -0.00001 1.92753 A27 1.94412 0.00000 0.00000 0.00000 0.00000 1.94412 A28 1.92664 0.00000 -0.00001 0.00000 -0.00001 1.92663 A29 1.88490 0.00000 0.00000 0.00000 -0.00001 1.88489 A30 1.91484 0.00000 0.00000 0.00000 0.00000 1.91484 A31 1.90223 0.00000 0.00000 0.00000 0.00000 1.90222 A32 1.88993 0.00000 0.00002 0.00000 0.00002 1.88995 A33 1.92283 0.00000 0.00002 0.00001 0.00003 1.92286 A34 1.92532 0.00000 -0.00001 0.00000 -0.00001 1.92531 A35 1.92878 0.00000 -0.00001 -0.00001 -0.00001 1.92876 A36 1.89867 0.00000 -0.00001 0.00000 0.00000 1.89867 A37 1.89666 0.00000 0.00001 0.00000 0.00001 1.89667 A38 1.89084 0.00000 -0.00001 0.00000 -0.00001 1.89083 A39 1.98476 0.00000 0.00001 0.00000 0.00001 1.98477 A40 2.14639 0.00000 0.00000 0.00001 0.00001 2.14640 A41 2.15194 0.00000 -0.00001 -0.00001 -0.00002 2.15192 A42 1.92595 0.00000 0.00000 0.00000 0.00000 1.92595 A43 2.10972 0.00000 0.00001 0.00000 0.00001 2.10973 A44 2.24730 0.00000 -0.00001 0.00000 -0.00001 2.24729 A45 1.99294 0.00000 0.00001 0.00000 0.00001 1.99295 A46 2.08176 0.00000 -0.00001 -0.00001 -0.00001 2.08174 A47 2.20844 0.00000 0.00000 0.00001 0.00001 2.20845 A48 2.11336 0.00000 0.00000 0.00001 0.00001 2.11337 A49 2.09044 0.00000 -0.00001 -0.00001 -0.00002 2.09042 A50 2.07938 0.00000 0.00001 0.00000 0.00001 2.07939 A51 2.10631 0.00000 0.00000 0.00000 0.00000 2.10631 A52 2.10029 0.00000 0.00000 0.00000 0.00000 2.10029 A53 2.07644 0.00000 0.00001 0.00000 0.00001 2.07644 A54 2.08794 0.00000 0.00000 0.00000 -0.00001 2.08794 A55 2.09921 0.00000 0.00000 0.00001 0.00001 2.09922 A56 2.09599 0.00000 0.00000 0.00000 0.00000 2.09599 A57 2.09184 0.00000 0.00000 0.00001 0.00000 2.09185 A58 2.09286 0.00000 0.00000 -0.00001 -0.00001 2.09286 A59 2.09847 0.00000 0.00000 0.00000 0.00000 2.09847 A60 2.08789 0.00000 -0.00001 0.00000 -0.00001 2.08788 A61 2.09572 0.00000 0.00000 0.00000 0.00000 2.09572 A62 2.09958 0.00000 0.00001 0.00000 0.00001 2.09958 A63 2.10633 0.00000 0.00000 0.00000 0.00000 2.10633 A64 2.08527 0.00000 -0.00001 0.00000 -0.00001 2.08526 A65 2.09157 0.00000 0.00001 0.00000 0.00000 2.09157 A66 2.09924 0.00000 0.00000 0.00000 0.00000 2.09924 A67 2.13975 0.00000 0.00001 0.00000 0.00001 2.13976 A68 2.04378 0.00000 -0.00001 0.00000 -0.00001 2.04377 A69 2.09303 0.00000 0.00001 0.00000 0.00001 2.09304 A70 2.08884 0.00000 0.00000 0.00000 0.00000 2.08884 A71 2.10131 0.00000 -0.00001 0.00000 -0.00001 2.10130 A72 2.06891 0.00000 0.00000 0.00000 0.00000 2.06890 A73 2.07603 0.00000 0.00000 0.00000 0.00001 2.07604 A74 2.13824 0.00000 0.00000 0.00000 0.00000 2.13824 A75 2.06201 0.00000 0.00000 0.00000 0.00000 2.06201 A76 2.10254 0.00000 0.00001 0.00000 0.00001 2.10255 A77 2.11863 0.00000 0.00000 0.00000 -0.00001 2.11863 A78 2.08163 0.00000 0.00000 0.00000 0.00000 2.08163 A79 2.11828 0.00000 0.00000 0.00000 0.00000 2.11828 A80 2.08327 0.00000 0.00000 0.00000 0.00000 2.08327 A81 2.08376 0.00000 0.00000 0.00000 0.00000 2.08377 A82 2.05170 0.00000 -0.00001 0.00000 0.00000 2.05169 A83 2.14768 0.00000 0.00000 0.00000 0.00000 2.14768 A84 3.14148 0.00000 0.00001 -0.00001 0.00001 3.14149 A85 3.14187 0.00000 0.00001 -0.00001 0.00001 3.14188 D1 0.00026 0.00000 0.00000 -0.00001 -0.00001 0.00025 D2 3.12758 0.00000 0.00004 -0.00001 0.00004 3.12762 D3 0.00807 0.00000 -0.00001 0.00001 0.00001 0.00808 D4 -3.11307 0.00000 -0.00001 0.00001 -0.00001 -3.11308 D5 1.26439 0.00000 -0.00004 0.00003 -0.00001 1.26438 D6 -0.84908 0.00000 -0.00002 0.00003 0.00002 -0.84906 D7 -2.95011 0.00000 -0.00001 0.00004 0.00003 -2.95009 D8 0.00508 0.00000 0.00000 0.00000 0.00000 0.00508 D9 3.08681 0.00000 -0.00015 0.00002 -0.00013 3.08669 D10 -0.00609 0.00000 0.00000 0.00001 0.00001 -0.00608 D11 -3.14017 0.00000 0.00001 0.00001 0.00002 -3.14015 D12 -3.08148 0.00000 0.00017 -0.00002 0.00014 -3.08133 D13 0.06762 0.00000 0.00018 -0.00002 0.00016 0.06778 D14 -1.58261 0.00000 -0.00004 -0.00001 -0.00005 -1.58266 D15 2.55895 0.00000 -0.00004 -0.00001 -0.00005 2.55890 D16 0.51525 0.00000 -0.00005 -0.00001 -0.00006 0.51519 D17 1.48616 0.00000 -0.00023 0.00002 -0.00020 1.48596 D18 -0.65546 0.00000 -0.00023 0.00003 -0.00020 -0.65566 D19 -2.69916 0.00000 -0.00023 0.00002 -0.00021 -2.69937 D20 -0.00261 0.00000 0.00000 0.00000 0.00000 -0.00262 D21 3.13200 0.00000 -0.00001 0.00001 0.00001 3.13200 D22 -0.00086 0.00000 0.00000 0.00001 0.00001 -0.00085 D23 -3.13535 0.00000 0.00000 -0.00001 0.00000 -3.13535 D24 0.00412 0.00000 0.00000 -0.00001 -0.00001 0.00412 D25 3.13786 0.00000 -0.00002 -0.00001 -0.00003 3.13783 D26 -0.00853 0.00000 0.00001 0.00000 0.00001 -0.00852 D27 -3.13580 0.00000 -0.00004 0.00000 -0.00004 -3.13584 D28 0.01516 0.00000 -0.00001 0.00001 0.00000 0.01516 D29 -3.13629 0.00000 -0.00001 0.00001 0.00000 -3.13629 D30 0.95267 0.00000 -0.00002 -0.00001 -0.00002 0.95265 D31 3.07484 0.00000 -0.00004 -0.00001 -0.00005 3.07478 D32 -1.09203 0.00000 -0.00005 -0.00001 -0.00006 -1.09210 D33 3.07678 0.00000 -0.00002 -0.00002 -0.00004 3.07674 D34 -1.08424 0.00000 -0.00005 -0.00002 -0.00007 -1.08431 D35 1.03208 0.00000 -0.00005 -0.00002 -0.00008 1.03200 D36 -1.11127 0.00000 -0.00001 -0.00001 -0.00002 -1.11129 D37 1.01090 0.00000 -0.00004 -0.00001 -0.00005 1.01085 D38 3.12721 0.00000 -0.00004 -0.00001 -0.00006 3.12716 D39 -1.04233 0.00000 0.00003 -0.00002 0.00002 -1.04231 D40 1.08948 0.00000 0.00002 -0.00001 0.00001 1.08949 D41 -3.13060 0.00000 0.00004 -0.00001 0.00003 -3.13057 D42 3.12826 0.00000 0.00005 -0.00001 0.00005 3.12831 D43 -1.02312 0.00000 0.00004 0.00000 0.00004 -1.02308 D44 1.03998 0.00000 0.00006 0.00000 0.00006 1.04004 D45 1.02371 0.00000 0.00004 -0.00001 0.00003 1.02374 D46 -3.12768 0.00000 0.00003 -0.00001 0.00002 -3.12765 D47 -1.06457 0.00000 0.00005 0.00000 0.00004 -1.06452 D48 -0.02883 0.00000 0.00004 -0.00001 0.00004 -0.02879 D49 -3.13854 0.00000 0.00004 0.00001 0.00005 -3.13849 D50 2.04340 0.00000 0.00006 -0.00001 0.00005 2.04345 D51 -1.06631 0.00000 0.00006 0.00001 0.00007 -1.06624 D52 -2.13108 0.00000 0.00005 -0.00001 0.00004 -2.13104 D53 1.04239 0.00000 0.00005 0.00001 0.00006 1.04245 D54 1.00698 0.00000 0.00005 0.00001 0.00006 1.00704 D55 3.10345 0.00000 0.00005 0.00001 0.00007 3.10352 D56 -1.08920 0.00000 0.00003 0.00001 0.00004 -1.08916 D57 -1.13162 0.00000 0.00007 0.00000 0.00007 -1.13154 D58 0.96485 0.00000 0.00007 0.00001 0.00008 0.96493 D59 3.05538 0.00000 0.00005 0.00000 0.00005 3.05544 D60 3.08495 0.00000 0.00005 0.00000 0.00005 3.08500 D61 -1.10176 0.00000 0.00005 0.00001 0.00005 -1.10171 D62 0.98877 0.00000 0.00003 0.00000 0.00003 0.98880 D63 2.36972 0.00000 -0.00005 -0.00004 -0.00009 2.36963 D64 -0.78750 0.00000 0.00000 -0.00004 -0.00004 -0.78754 D65 -1.76452 0.00000 -0.00006 -0.00004 -0.00010 -1.76462 D66 1.36145 0.00000 -0.00002 -0.00004 -0.00005 1.36140 D67 0.30969 0.00000 -0.00005 -0.00004 -0.00009 0.30960 D68 -2.84752 0.00000 -0.00001 -0.00004 -0.00004 -2.84757 D69 -0.01467 0.00000 0.00001 -0.00002 -0.00001 -0.01467 D70 3.13763 0.00000 0.00001 -0.00002 0.00000 3.13762 D71 3.10442 0.00000 0.00002 -0.00001 0.00001 3.10443 D72 -0.02647 0.00000 0.00002 -0.00001 0.00001 -0.02646 D73 2.83199 0.00000 -0.00004 0.00000 -0.00003 2.83196 D74 -0.30735 0.00000 -0.00006 0.00000 -0.00007 -0.30742 D75 -0.32079 0.00000 -0.00004 0.00000 -0.00003 -0.32082 D76 2.82305 0.00000 -0.00006 0.00000 -0.00007 2.82298 D77 3.13260 0.00000 0.00000 0.00000 0.00000 3.13259 D78 -0.02754 0.00000 0.00001 0.00000 0.00001 -0.02753 D79 -0.01123 0.00000 0.00003 0.00000 0.00003 -0.01120 D80 3.11182 0.00000 0.00003 0.00001 0.00004 3.11186 D81 -3.13625 0.00000 0.00001 0.00001 0.00002 -3.13623 D82 -0.00118 0.00000 0.00002 0.00000 0.00002 -0.00116 D83 0.00755 0.00000 -0.00001 0.00000 -0.00001 0.00753 D84 -3.14056 0.00000 -0.00001 -0.00001 -0.00002 -3.14058 D85 0.00730 0.00000 -0.00002 0.00000 -0.00002 0.00727 D86 3.13920 0.00000 0.00000 0.00000 0.00001 3.13921 D87 -3.11600 0.00000 -0.00003 -0.00001 -0.00004 -3.11604 D88 0.01590 0.00000 0.00000 0.00000 0.00000 0.01590 D89 3.13797 0.00000 0.00000 0.00002 0.00002 3.13800 D90 0.00040 0.00000 0.00000 0.00000 0.00000 0.00040 D91 0.00605 0.00000 -0.00002 0.00001 -0.00001 0.00604 D92 -3.13152 0.00000 -0.00003 0.00000 -0.00003 -3.13155 D93 3.14159 0.00000 0.00001 -0.00002 -0.00001 3.14158 D94 0.00317 0.00000 0.00000 -0.00002 -0.00002 0.00316 D95 -0.00403 0.00000 0.00001 0.00000 0.00001 -0.00401 D96 3.14075 0.00000 0.00001 0.00000 0.00000 3.14075 D97 -0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00002 D98 -3.13506 0.00000 -0.00001 0.00001 -0.00001 -3.13506 D99 3.13840 0.00000 0.00000 0.00000 0.00000 3.13840 D100 0.00335 0.00000 -0.00001 0.00001 0.00000 0.00335 D101 -3.10966 0.00000 -0.00001 0.00002 0.00001 -3.10965 D102 0.02718 0.00000 0.00001 0.00001 0.00002 0.02720 D103 0.00177 0.00000 0.00000 0.00000 -0.00001 0.00176 D104 3.13861 0.00000 0.00001 -0.00001 0.00000 3.13861 D105 -0.02211 0.00000 -0.00002 -0.00002 -0.00005 -0.02216 D106 3.10874 0.00000 -0.00001 -0.00002 -0.00004 3.10871 D107 -3.13278 0.00000 -0.00002 -0.00001 -0.00003 -3.13281 D108 -0.00192 0.00000 -0.00002 0.00000 -0.00002 -0.00195 D109 3.13917 0.00000 0.00000 -0.00001 -0.00001 3.13916 D110 -0.00044 0.00000 0.00001 0.00000 0.00001 -0.00043 D111 0.00237 0.00000 -0.00002 0.00000 -0.00002 0.00235 D112 -3.13725 0.00000 -0.00001 0.00001 0.00000 -3.13725 D113 -3.14044 0.00000 0.00001 0.00001 0.00003 -3.14042 D114 0.00062 0.00000 0.00001 -0.00001 0.00000 0.00062 D115 -0.00083 0.00000 0.00000 0.00000 0.00001 -0.00083 D116 3.14023 0.00000 0.00000 -0.00002 -0.00002 3.14021 D117 0.00071 0.00000 -0.00002 -0.00001 -0.00003 0.00068 D118 3.14117 0.00000 0.00000 -0.00001 -0.00002 3.14115 D119 -3.14034 0.00000 -0.00002 0.00002 -0.00001 -3.14035 D120 0.00011 0.00000 0.00000 0.00001 0.00001 0.00012 D121 3.13172 0.00000 0.00004 0.00001 0.00005 3.13177 D122 0.00069 0.00000 0.00003 0.00001 0.00004 0.00073 D123 -0.00875 0.00000 0.00002 0.00002 0.00003 -0.00872 D124 -3.13979 0.00000 0.00001 0.00001 0.00002 -3.13977 Item Value Threshold Converged? Maximum Force 0.000011 0.000002 NO RMS Force 0.000002 0.000001 NO Maximum Displacement 0.000414 0.000006 NO RMS Displacement 0.000105 0.000004 NO Predicted change in Energy=-2.680503D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992898 7.927756 6.677282 2 9 0 -2.007017 10.812324 2.835619 3 9 0 2.412078 9.469391 -0.000067 4 8 0 1.072983 8.393459 4.471256 5 7 0 1.117222 11.169721 5.084434 6 7 0 2.151728 10.906588 5.914749 7 7 0 2.699606 12.550901 4.462380 8 7 0 -0.511404 7.358172 6.486227 9 7 0 3.789830 4.281833 11.978517 10 6 0 3.071465 11.759377 5.503195 11 6 0 1.464027 12.145345 4.227290 12 6 0 -0.104916 10.396166 5.145310 13 6 0 -0.064489 9.169036 4.193447 14 6 0 -1.365205 8.319451 4.372170 15 6 0 -1.373756 7.104249 3.433548 16 6 0 -1.499401 7.859322 5.800370 17 6 0 -2.209264 7.235701 8.040563 18 6 0 -0.890958 7.007109 7.765339 19 6 0 2.997881 4.744196 11.268368 20 6 0 0.109681 6.428972 8.681390 21 6 0 -0.108361 6.398475 10.064221 22 6 0 0.832872 5.843627 10.916344 23 6 0 2.017534 5.316153 10.389576 24 6 0 2.251265 5.348873 9.010481 25 6 0 1.300568 5.902555 8.167306 26 6 0 0.062464 9.652375 2.751363 27 6 0 1.187995 9.325433 1.997160 28 6 0 1.313290 9.799637 0.701587 29 6 0 0.352981 10.600220 0.105803 30 6 0 -0.775565 10.932548 0.846842 31 6 0 -0.899252 10.457728 2.141277 32 1 0 4.042540 11.816714 5.974295 33 1 0 0.794553 12.524736 3.468806 34 1 0 0.904654 7.946540 5.320450 35 1 0 -2.219804 8.957039 4.135840 36 1 0 -2.757780 7.022094 8.945784 37 1 0 -1.011517 6.825615 10.485857 38 1 0 0.658316 5.825486 11.985904 39 1 0 3.169959 4.940347 8.605360 40 1 0 1.475353 5.924194 7.098146 41 1 0 1.961298 8.705415 2.430188 42 1 0 0.485502 10.953751 -0.909428 43 1 0 -1.558880 11.555825 0.432515 44 1 0 -0.946239 11.045189 4.900679 45 1 0 -0.210329 10.061478 6.177617 46 1 0 -0.494583 6.482332 3.614676 47 1 0 -2.270364 6.502893 3.599948 48 1 0 -1.365028 7.426664 2.389976 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.904189 0.000000 3 F 8.727966 5.419685 0.000000 4 O 4.649174 4.244127 4.789941 0.000000 5 N 5.471799 3.865975 5.515426 2.843514 0.000000 6 N 5.993503 5.175431 6.092484 3.092439 1.352356 7 N 7.660539 5.274590 5.430636 4.464337 2.190559 8 N 2.553182 5.243564 7.421321 2.764455 4.375540 9 N 9.348863 12.642916 13.126135 8.980295 10.105158 10 C 7.268858 5.814107 5.997059 4.048238 2.083776 11 C 6.607170 3.970118 5.092158 3.780090 1.344177 12 C 4.096392 3.020902 5.802506 2.419221 1.447658 13 C 4.035566 2.884009 4.879462 1.404471 2.488581 14 C 2.848921 2.997888 5.891238 2.441323 3.846271 15 C 3.717741 3.808984 5.631709 2.953885 5.045638 16 C 1.733260 4.215168 7.178931 2.944317 4.279955 17 C 1.718009 6.318591 9.539283 4.985330 5.939758 18 C 2.539608 6.326720 8.790586 4.077991 5.342974 19 C 8.191615 11.531801 12.233080 7.951295 9.114016 20 C 3.986075 7.607051 9.482240 4.744722 6.035555 21 C 4.704318 8.679842 10.820029 6.054486 7.004650 22 C 6.078631 9.902073 11.610689 6.935306 7.903120 23 C 6.760623 10.171882 11.195970 6.737100 7.951060 24 C 6.292510 9.279611 9.909313 5.591280 7.112114 25 C 4.975486 7.966985 8.981301 4.462868 6.105797 26 C 5.265205 2.373886 3.622780 2.358823 2.976251 27 C 6.429379 3.622425 2.346916 2.646310 3.596897 28 C 7.599745 4.074809 1.344885 4.030569 4.596185 29 C 7.843552 3.614758 2.351566 4.944226 5.069039 30 C 6.923827 2.342256 3.608206 4.795881 4.647158 31 C 5.599951 1.354619 4.065350 3.685066 3.638031 32 H 8.069422 6.888920 6.622789 4.774523 3.125370 33 H 6.765451 3.343960 4.897407 4.260267 2.133175 34 H 4.127016 4.781729 5.735791 0.974270 3.238793 35 H 2.848864 2.275508 6.230775 3.357465 4.114794 36 H 2.453895 7.229357 10.618142 6.047875 6.865018 37 H 4.432362 8.683952 11.343067 6.555815 7.251080 38 H 6.777342 10.756406 12.649791 7.952130 8.740808 39 H 7.114977 9.724768 9.753973 5.780321 7.444176 40 H 4.914941 7.361376 7.989399 3.627634 5.630173 41 H 6.571653 4.511205 2.587083 2.247750 3.718910 42 H 8.877729 4.500892 2.596528 5.987652 6.030928 43 H 7.363180 2.555099 4.506533 5.765301 5.380609 44 H 4.130801 2.333227 6.146442 3.360556 2.075366 45 H 3.541909 3.867920 6.737311 2.709399 2.045884 46 H 4.208371 4.652228 5.517025 2.615989 5.170079 47 H 3.467316 4.384603 6.609499 3.938450 5.954722 48 H 4.613247 3.474686 4.914424 3.348181 5.237570 6 7 8 9 10 6 N 0.000000 7 N 2.261263 0.000000 8 N 4.473267 6.432028 0.000000 9 N 9.129076 11.227572 7.624285 0.000000 10 C 1.320054 1.359443 5.759680 9.917636 0.000000 11 C 2.203399 1.321514 5.649969 11.283869 2.088243 12 C 2.438239 3.602030 3.345549 9.962270 3.475028 13 C 3.300543 4.376021 2.955639 9.967339 4.273115 14 C 4.630513 5.868219 2.474322 10.036596 5.726810 15 C 5.748320 6.878721 3.182292 10.375218 6.761187 16 C 4.757063 6.436830 1.302953 8.885037 6.015941 17 C 6.083811 8.071664 2.305144 7.760280 7.401891 18 C 5.280962 7.384803 1.379650 6.862053 6.588030 19 C 8.206844 10.361229 6.482039 1.159860 9.080495 20 C 5.645645 7.873104 2.463311 5.387463 6.876504 21 C 6.530636 8.781666 3.726326 4.831210 7.723570 22 C 7.238019 9.493465 4.871023 3.508705 8.325238 23 C 7.162057 9.377551 5.079519 2.595300 8.154915 24 C 6.362520 8.529680 4.247526 3.509273 7.353118 25 C 5.553273 7.738494 2.868465 4.832028 6.673525 26 C 3.993130 4.275927 4.420622 11.308242 4.589785 27 C 4.333167 4.331965 5.187466 11.481940 4.665171 28 C 5.394940 4.861573 6.538526 12.796428 5.476057 29 C 6.088777 5.318982 7.208873 13.881472 6.153506 30 C 5.852641 5.269535 6.681962 13.747328 6.096303 31 C 4.873299 4.766621 5.351285 12.525991 5.363149 32 H 2.099296 2.151369 6.393675 9.637892 1.080838 33 H 3.231557 2.148744 6.124029 12.220160 3.147831 34 H 3.266537 5.015802 1.926249 8.129217 4.389327 35 H 5.106423 6.101071 3.316523 10.930729 6.141684 36 H 6.955554 8.969486 3.347921 7.718660 8.262770 37 H 6.896049 9.101297 4.065805 5.634873 8.114165 38 H 8.056475 10.295702 5.827848 3.491318 9.113718 39 H 6.623611 8.677906 4.887642 3.492287 7.492150 40 H 5.165478 7.235973 2.525459 5.645544 6.256261 41 H 4.125966 4.411651 4.937690 10.680927 4.472419 42 H 7.024807 6.025734 8.283581 14.883957 6.961176 43 H 6.651692 5.946822 7.440761 14.657074 6.869740 44 H 3.262660 3.968811 4.036971 10.875161 4.124928 45 H 2.522425 4.196068 2.737471 9.113507 3.756045 46 H 5.645117 6.910064 3.002197 9.651540 6.643072 47 H 6.656255 7.875455 3.486553 10.576365 7.732277 48 H 6.074658 6.861043 4.184810 11.331489 6.938804 11 12 13 14 15 11 C 0.000000 12 C 2.522691 0.000000 13 C 3.346031 1.553553 0.000000 14 C 4.760569 2.549278 1.563841 0.000000 15 C 5.839152 3.921327 2.560268 1.535513 0.000000 16 C 5.443021 2.968041 2.521215 1.506480 2.487523 17 C 7.220716 4.774863 4.810214 3.917149 4.684010 18 C 6.668224 4.355240 4.256218 3.668889 4.359696 19 C 10.329883 8.891791 8.888860 8.909349 9.277148 20 C 7.372257 5.318697 5.261171 4.931386 5.495128 21 C 8.340785 6.338552 6.491836 6.137528 6.787133 22 C 9.211594 7.410121 7.553870 7.333993 7.902570 23 C 9.215097 7.603529 7.587592 7.528074 7.942574 24 C 8.348095 6.779845 6.569640 6.589166 6.879266 25 C 7.383961 5.594675 5.322109 5.229798 5.568173 26 C 3.218329 2.512414 1.526217 2.538098 3.003506 27 C 3.605770 3.567764 2.533151 3.629257 3.682315 28 C 4.237411 4.702534 3.806444 4.778961 4.684970 29 C 4.539658 5.064379 4.351023 5.133806 5.126141 30 C 4.232503 4.383413 3.849074 4.427629 4.658836 31 C 3.575555 3.107888 2.562997 3.125096 3.625043 32 H 3.131893 4.461677 5.200895 6.636366 7.615707 33 H 1.080477 2.854912 3.538895 4.813008 5.838192 34 H 4.374684 2.655291 1.924545 2.488083 3.075876 35 H 4.872810 2.750067 2.166482 1.092113 2.154493 36 H 8.144663 5.732857 5.869232 4.953821 5.683927 37 H 8.578899 6.487851 6.781071 6.303476 7.067102 38 H 10.039217 8.262406 8.510238 8.263379 8.882981 39 H 8.601727 7.243115 6.914365 7.064414 7.216333 40 H 6.851617 5.129264 4.619241 4.608358 4.789492 41 H 3.912796 3.807856 2.725406 3.871161 3.833152 42 H 5.363141 6.108956 5.433877 6.185461 6.094008 43 H 4.887312 5.066484 4.698359 5.102207 5.371872 44 H 2.733712 1.090367 2.190345 2.807936 4.226850 45 H 3.309040 1.090314 2.180517 2.761889 4.198652 46 H 6.023385 4.220519 2.781787 2.169513 1.092032 47 H 6.795329 4.715388 3.510904 2.171525 1.092348 48 H 5.800451 4.242368 2.824848 2.173974 1.092277 16 17 18 19 20 16 C 0.000000 17 C 2.431312 0.000000 18 C 2.226560 1.365992 0.000000 19 C 7.734892 6.613674 5.702197 0.000000 20 C 3.596570 2.537514 1.474676 4.227603 0.000000 21 C 4.716937 3.034787 2.503548 3.719590 1.400248 22 C 5.972915 4.411641 3.775462 2.453555 2.420879 23 C 6.316435 5.202726 4.266765 1.435440 2.792163 24 C 5.538470 4.939350 3.764796 2.453798 2.421012 25 C 4.155857 3.756630 2.486846 3.720114 1.399861 26 C 3.866640 6.243133 5.748600 10.258960 6.749650 27 C 4.882212 7.240931 6.555041 10.498510 7.364183 28 C 6.137886 8.534796 7.909078 11.834365 8.745703 29 C 6.585737 8.991414 8.551393 12.879882 9.539350 30 C 5.874189 8.214123 7.955375 12.694203 9.079978 31 C 4.527786 6.848297 6.598250 11.451457 7.747379 32 H 6.812070 8.021235 7.118956 8.896011 7.198854 33 H 5.697762 7.609059 7.193424 11.234973 8.049746 34 H 2.453041 4.195331 3.175568 7.072081 3.772388 35 H 2.120053 4.267316 4.329125 9.790058 5.699091 36 H 3.489713 1.079778 2.208778 6.611419 2.940073 37 H 4.822901 2.753585 2.729230 4.584746 2.161137 38 H 6.859523 5.077148 4.648618 2.675371 3.403676 39 H 6.179911 5.875686 4.633378 2.675761 3.403981 40 H 3.778638 4.023009 2.686499 4.593608 2.150935 41 H 4.904125 7.143527 6.283586 9.740595 6.905665 42 H 7.650929 10.059225 9.629237 13.898537 10.611251 43 H 6.517787 8.773191 8.654898 13.585951 9.854576 44 H 3.356364 5.095715 4.951305 9.788057 6.059554 45 H 2.579440 3.930818 3.509029 8.030059 4.423390 46 H 2.771827 4.805849 4.202441 8.590542 5.102898 47 H 2.697433 4.501090 4.416727 9.468479 5.611696 48 H 3.440354 5.716497 5.412513 10.249705 6.538505 21 22 23 24 25 21 C 0.000000 22 C 1.385600 0.000000 23 C 2.407635 1.399692 0.000000 24 C 2.789241 2.426713 1.399145 0.000000 25 C 2.414395 2.789162 2.407570 1.386121 0.000000 26 C 8.005932 9.042511 8.998190 7.904905 6.702723 27 C 8.679004 9.581281 9.337833 8.132050 7.056875 28 C 10.062203 10.964584 10.698352 9.472424 8.421661 29 C 10.818392 11.820460 11.681100 10.510633 9.378370 30 C 10.293837 11.396450 11.419680 10.343313 9.121423 31 C 8.937342 10.064392 10.147801 9.122067 7.867772 32 H 7.957059 8.390685 8.114965 7.366142 6.877862 33 H 9.046869 10.005224 10.067592 9.182874 8.135431 34 H 5.091765 5.978414 5.818374 4.709305 3.526927 35 H 6.793390 8.061477 8.385720 7.534682 6.162436 36 H 2.942657 4.262004 5.272419 5.281514 4.281307 37 H 1.084397 2.133398 3.385690 3.873402 3.401978 38 H 2.146852 1.083861 2.157581 3.408487 3.872998 39 H 3.873215 3.408598 2.157021 1.083981 2.147640 40 H 3.395687 3.872713 3.390750 2.142441 1.083569 41 H 8.239171 9.026518 8.651135 7.392612 6.419277 42 H 11.896394 12.887316 12.719950 11.529837 10.419502 43 H 11.021436 12.176222 12.282806 11.252775 9.998146 44 H 6.996868 8.149215 8.469581 7.717675 6.493511 45 H 5.341693 6.429158 6.724737 6.024384 4.851630 46 H 6.461644 7.448788 7.319152 6.159474 4.927997 47 H 6.817037 7.974608 8.117480 7.144981 5.828613 48 H 7.844134 8.946269 8.938098 7.824696 6.542619 26 27 28 29 30 26 C 0.000000 27 C 1.393748 0.000000 28 C 2.405792 1.385307 0.000000 29 C 2.825208 2.428901 1.384949 0.000000 30 C 2.443018 2.785968 2.380735 1.390394 0.000000 31 C 1.394882 2.378962 2.720503 2.394065 1.384311 32 H 5.559915 5.492951 6.270475 7.037890 7.091309 33 H 3.049776 3.543455 3.918258 3.899812 3.446016 34 H 3.196774 3.609140 4.993481 5.876981 5.634940 35 H 2.758444 4.040144 4.998682 5.055736 4.099509 36 H 7.296780 8.316123 9.604954 10.031205 9.209435 37 H 8.304602 9.118385 10.487206 11.129017 10.480134 38 H 10.013833 10.597415 11.981597 12.807346 12.337617 39 H 8.131975 8.174685 9.462006 10.593017 10.567320 40 H 5.898314 6.137676 7.480728 8.486330 8.320400 41 H 2.146033 1.081635 2.145996 3.402901 3.867496 42 H 3.908188 3.404874 2.147691 1.083162 2.162226 43 H 3.410123 3.868861 3.377271 2.162206 1.083385 44 H 2.752631 3.992862 4.928412 4.987666 4.058992 45 H 3.461358 4.469149 5.690068 6.121641 5.430969 46 H 3.332384 3.678404 4.770640 5.476090 5.248265 47 H 4.010164 4.742986 5.666709 5.989914 5.425482 48 H 2.668730 3.205863 3.956646 4.270885 3.875558 31 32 33 34 35 31 C 0.000000 32 H 6.400014 0.000000 33 H 2.983928 4.162714 0.000000 34 H 4.434781 5.025145 4.939694 0.000000 35 H 2.823863 7.125631 4.718023 3.490938 0.000000 36 H 7.845955 8.835297 8.537882 5.235559 5.212388 37 H 9.101476 8.414793 9.218507 5.622243 6.806295 38 H 10.990921 9.137134 10.836949 6.999130 8.928253 39 H 9.422544 7.414063 9.463070 4.995942 8.072172 40 H 7.124761 6.524973 7.563250 2.752414 5.623841 41 H 3.367019 5.154847 4.126407 3.169543 4.522630 42 H 3.386796 7.796337 4.661806 6.930396 6.063024 43 H 2.135603 7.883863 3.961881 6.556512 4.572213 44 H 2.821634 5.160990 2.696234 3.633681 2.562678 45 H 4.113838 4.605333 3.796720 2.539859 3.070281 46 H 4.258924 7.389785 6.180113 2.647912 3.061401 47 H 4.432649 8.586441 6.758217 3.889086 2.512482 48 H 3.076710 7.833369 5.640744 3.742915 2.474010 36 37 38 39 40 36 H 0.000000 37 H 2.336636 0.000000 38 H 4.726935 2.457384 0.000000 39 H 6.291872 4.957343 4.303475 0.000000 40 H 4.747480 4.298100 4.956558 2.472112 0.000000 41 H 8.219262 8.790057 10.064962 7.332759 5.455380 42 H 11.095134 12.212088 13.878708 11.571453 9.507759 43 H 9.719456 11.124037 13.085624 11.529175 9.238641 44 H 5.985803 7.000234 8.945407 8.242381 6.075982 45 H 4.836332 5.447352 7.241158 6.598960 4.561361 46 H 5.816711 6.899145 8.475735 6.380714 4.040635 47 H 5.393061 7.007468 8.908440 7.555979 5.157779 48 H 6.714317 8.125856 9.936776 8.085721 5.700180 41 42 43 44 45 41 H 0.000000 42 H 4.287892 0.000000 43 H 4.950474 2.518492 0.000000 44 H 4.475673 5.984613 4.538786 0.000000 45 H 4.538513 7.176805 6.087517 1.771954 0.000000 46 H 3.518020 6.435967 6.082698 4.762087 4.411321 47 H 4.911864 6.909370 6.005911 4.906899 4.853004 48 H 3.563884 5.172124 4.573752 4.424109 4.756237 46 47 48 46 H 0.000000 47 H 1.775962 0.000000 48 H 1.774635 1.771163 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2319102 0.0729733 0.0655474 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.4779634156 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4355071686 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-13308.chk" B after Tr= -0.000005 0.000027 -0.000024 Rot= 1.000000 -0.000001 -0.000001 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 5.33D-15 for 3668. Iteration 1 A*A^-1 deviation from orthogonality is 2.79D-15 for 3672 3511. Iteration 1 A^-1*A deviation from unit magnitude is 5.33D-15 for 3668. Iteration 1 A^-1*A deviation from orthogonality is 2.78D-15 for 3672 3511. Error on total polarization charges = 0.01037 SCF Done: E(RwB97XD) = -1794.99735037 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 -0.000001908 0.000001860 -0.000000689 2 9 0.000000591 0.000002282 0.000001152 3 9 -0.000002345 -0.000000359 -0.000000877 4 8 -0.000002035 -0.000000559 0.000000378 5 7 -0.000000265 0.000000812 0.000001773 6 7 0.000002328 -0.000000683 -0.000000907 7 7 0.000002418 -0.000002484 0.000002053 8 7 -0.000002477 0.000001435 0.000000941 9 7 -0.000002080 -0.000002619 -0.000004060 10 6 0.000003579 -0.000000704 -0.000002408 11 6 0.000002308 -0.000000786 -0.000000324 12 6 0.000002388 -0.000000779 -0.000000725 13 6 -0.000002628 -0.000001493 0.000000535 14 6 0.000000465 0.000003115 0.000001194 15 6 -0.000002206 0.000000967 -0.000000308 16 6 0.000002422 0.000000452 0.000001631 17 6 0.000000636 0.000001682 0.000001264 18 6 0.000000957 0.000000203 -0.000001586 19 6 0.000000752 -0.000001051 0.000000022 20 6 -0.000000111 -0.000001108 0.000000025 21 6 0.000000703 -0.000000315 0.000000128 22 6 0.000003666 -0.000003002 -0.000002401 23 6 -0.000000302 -0.000003093 -0.000000896 24 6 -0.000002130 -0.000001135 0.000001320 25 6 0.000000628 -0.000001863 -0.000001263 26 6 0.000000087 0.000000865 0.000000418 27 6 -0.000000665 -0.000000212 0.000000150 28 6 -0.000000904 0.000000103 -0.000000422 29 6 0.000000538 0.000001406 -0.000000044 30 6 -0.000000619 0.000000528 0.000001899 31 6 0.000000148 0.000001389 0.000000448 32 1 0.000001616 -0.000002174 -0.000001176 33 1 0.000002142 -0.000000010 0.000000274 34 1 0.000000087 0.000000132 -0.000001422 35 1 -0.000000138 0.000001831 0.000001471 36 1 0.000000740 0.000001736 0.000001634 37 1 0.000000130 0.000000989 0.000000152 38 1 0.000000721 -0.000001088 -0.000000356 39 1 -0.000001112 -0.000002248 -0.000001642 40 1 -0.000001105 -0.000000340 -0.000000697 41 1 -0.000001050 -0.000000289 -0.000000789 42 1 -0.000001122 0.000000439 0.000000471 43 1 -0.000000576 0.000001857 0.000000955 44 1 0.000000400 0.000001028 0.000000653 45 1 0.000001420 0.000000210 0.000000625 46 1 -0.000001878 0.000000972 0.000000339 47 1 -0.000002231 0.000001237 0.000000475 48 1 -0.000001984 0.000000865 0.000000614 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004060 RMS 0.000001445 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000002963 RMS 0.000000634 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= -2.32D-09 DEPred=-2.68D-09 R= 8.67D-01 Trust test= 8.67D-01 RLast= 6.05D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 ITU= -1 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 0 -1 -1 0 0 0 -1 ITU= 0 0 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 ITU= 0 0 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 -1 0 0 ITU= -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 -1 Eigenvalues --- 0.00000 0.00158 0.00273 0.00449 0.00511 Eigenvalues --- 0.00729 0.00890 0.01141 0.01262 0.01301 Eigenvalues --- 0.01462 0.01529 0.01626 0.01668 0.01829 Eigenvalues --- 0.01865 0.01952 0.02000 0.02130 0.02171 Eigenvalues --- 0.02185 0.02202 0.02212 0.02273 0.02318 Eigenvalues --- 0.02362 0.02585 0.02592 0.02626 0.02894 Eigenvalues --- 0.02970 0.03091 0.03887 0.04207 0.04308 Eigenvalues --- 0.04725 0.04855 0.05003 0.05382 0.05477 Eigenvalues --- 0.05513 0.05616 0.06411 0.06619 0.06707 Eigenvalues --- 0.07343 0.07828 0.08099 0.08798 0.10010 Eigenvalues --- 0.11104 0.12467 0.12660 0.13235 0.13538 Eigenvalues --- 0.13637 0.14079 0.14432 0.15058 0.15361 Eigenvalues --- 0.15471 0.15794 0.15870 0.16125 0.16437 Eigenvalues --- 0.16522 0.17833 0.18339 0.18789 0.19229 Eigenvalues --- 0.19486 0.19798 0.21239 0.21546 0.21821 Eigenvalues --- 0.22142 0.22307 0.22893 0.23127 0.23460 Eigenvalues --- 0.23840 0.24483 0.24804 0.25575 0.26648 Eigenvalues --- 0.27109 0.27733 0.28403 0.29125 0.30138 Eigenvalues --- 0.30786 0.31503 0.32761 0.33014 0.33195 Eigenvalues --- 0.33867 0.33966 0.34208 0.34435 0.34659 Eigenvalues --- 0.35033 0.35382 0.35422 0.35489 0.35572 Eigenvalues --- 0.35622 0.35680 0.35998 0.36183 0.36277 Eigenvalues --- 0.36810 0.37039 0.37514 0.38421 0.38717 Eigenvalues --- 0.40188 0.41907 0.42357 0.42526 0.43596 Eigenvalues --- 0.45026 0.45273 0.45905 0.46679 0.47536 Eigenvalues --- 0.48243 0.48553 0.48844 0.49154 0.49637 Eigenvalues --- 0.51304 0.51602 0.53401 0.54132 0.58437 Eigenvalues --- 0.61047 0.64635 1.25028 Eigenvalue 1 is 1.02D-07 Eigenvector: D67 D65 D63 D30 D19 1 0.23159 0.22595 0.21205 0.21107 0.20632 D31 D18 D32 D33 D52 1 0.20596 0.20387 0.18696 0.17107 -0.17069 En-DIIS/RFO-DIIS IScMMF= 0 using points: 204 203 202 201 200 RFO step: Lambda=-1.93436621D-10. DidBck=F Rises=F RFO-DIIS coefs: 0.51240 0.08850 0.16771 0.03666 0.19473 Iteration 1 RMS(Cart)= 0.00038234 RMS(Int)= 0.00000005 Iteration 2 RMS(Cart)= 0.00000009 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27539 0.00000 0.00000 -0.00003 -0.00003 3.27536 R2 3.24657 0.00000 0.00000 0.00000 0.00000 3.24657 R3 2.55986 0.00000 0.00000 0.00001 0.00001 2.55987 R4 2.54146 0.00000 0.00000 -0.00001 -0.00001 2.54146 R5 2.65407 0.00000 0.00000 0.00000 0.00000 2.65407 R6 1.84110 0.00000 0.00000 0.00000 0.00000 1.84110 R7 2.55558 0.00000 0.00000 0.00000 0.00000 2.55559 R8 2.54013 0.00000 0.00000 0.00000 0.00000 2.54013 R9 2.73568 0.00000 0.00000 0.00004 0.00004 2.73572 R10 2.49454 0.00000 0.00000 0.00000 0.00000 2.49454 R11 2.56897 0.00000 0.00000 -0.00001 -0.00002 2.56896 R12 2.49730 0.00000 0.00000 -0.00001 -0.00001 2.49729 R13 2.46223 0.00000 0.00000 0.00002 0.00002 2.46225 R14 2.60716 0.00000 0.00000 -0.00002 -0.00002 2.60714 R15 2.19182 0.00000 0.00000 -0.00002 -0.00002 2.19180 R16 2.04249 0.00000 0.00000 0.00001 0.00001 2.04250 R17 2.04181 0.00000 0.00000 -0.00003 -0.00003 2.04178 R18 2.93579 0.00000 0.00000 -0.00002 -0.00002 2.93577 R19 2.06049 0.00000 0.00000 -0.00001 -0.00001 2.06049 R20 2.06040 0.00000 0.00000 0.00000 0.00000 2.06040 R21 2.95523 0.00000 0.00000 -0.00003 -0.00004 2.95520 R22 2.88413 0.00000 0.00000 -0.00001 -0.00001 2.88412 R23 2.90170 0.00000 0.00000 0.00003 0.00003 2.90173 R24 2.84683 0.00000 0.00000 0.00001 0.00001 2.84685 R25 2.06379 0.00000 0.00000 0.00000 0.00000 2.06379 R26 2.06364 0.00000 0.00000 0.00004 0.00004 2.06368 R27 2.06424 0.00000 0.00000 0.00000 0.00001 2.06424 R28 2.06411 0.00000 0.00000 -0.00004 -0.00004 2.06407 R29 2.58135 0.00000 0.00000 0.00000 0.00000 2.58135 R30 2.04049 0.00000 0.00000 -0.00001 -0.00001 2.04048 R31 2.78673 0.00000 0.00000 0.00002 0.00001 2.78675 R32 2.71259 0.00000 0.00000 0.00007 0.00007 2.71266 R33 2.64609 0.00000 0.00000 0.00002 0.00001 2.64610 R34 2.64535 0.00000 0.00000 -0.00001 -0.00001 2.64534 R35 2.61841 0.00000 0.00000 0.00004 0.00003 2.61844 R36 2.04921 0.00000 0.00000 -0.00001 -0.00001 2.04920 R37 2.64503 0.00000 0.00000 0.00001 0.00001 2.64504 R38 2.04820 0.00000 0.00000 0.00000 0.00000 2.04820 R39 2.64400 0.00000 0.00000 0.00000 0.00000 2.64400 R40 2.61939 0.00000 0.00000 0.00003 0.00003 2.61942 R41 2.04843 0.00000 0.00000 0.00000 0.00000 2.04843 R42 2.04765 0.00000 0.00000 -0.00002 -0.00002 2.04763 R43 2.63380 0.00000 0.00000 -0.00003 -0.00002 2.63378 R44 2.63594 0.00000 0.00000 0.00002 0.00001 2.63596 R45 2.61785 0.00000 0.00000 0.00002 0.00002 2.61787 R46 2.04399 0.00000 0.00000 0.00001 0.00001 2.04400 R47 2.61717 0.00000 0.00000 0.00000 0.00000 2.61718 R48 2.62746 0.00000 0.00000 0.00003 0.00003 2.62750 R49 2.04688 0.00000 0.00000 -0.00001 -0.00001 2.04687 R50 2.61597 0.00000 0.00000 -0.00004 -0.00004 2.61593 R51 2.04730 0.00000 0.00000 0.00000 0.00000 2.04730 A1 1.56333 0.00000 0.00000 -0.00001 -0.00001 1.56332 A2 1.86063 0.00000 0.00000 -0.00008 -0.00008 1.86056 A3 1.91280 0.00000 0.00000 -0.00004 -0.00004 1.91276 A4 2.11298 0.00000 0.00000 0.00006 0.00006 2.11305 A5 2.25553 0.00000 0.00000 -0.00001 -0.00001 2.25552 A6 1.78837 0.00000 0.00000 0.00004 0.00004 1.78841 A7 1.78571 0.00000 0.00000 0.00002 0.00002 1.78573 A8 1.95767 0.00000 0.00000 0.00000 0.00001 1.95767 A9 2.00894 0.00000 0.00000 -0.00003 -0.00003 2.00890 A10 2.12277 0.00000 0.00000 0.00004 0.00004 2.12280 A11 2.15146 0.00000 0.00000 -0.00001 0.00000 2.15146 A12 1.92894 0.00000 0.00000 0.00001 0.00002 1.92895 A13 2.14437 0.00000 0.00000 0.00002 0.00001 2.14438 A14 2.20985 0.00000 0.00000 -0.00003 -0.00003 2.20982 A15 1.95448 0.00000 0.00001 0.00002 0.00003 1.95451 A16 1.90064 0.00000 0.00000 -0.00004 -0.00004 1.90060 A17 1.86028 0.00000 0.00000 0.00003 0.00003 1.86031 A18 1.93134 0.00000 -0.00001 -0.00005 -0.00006 1.93128 A19 1.91788 0.00000 0.00000 0.00005 0.00005 1.91792 A20 1.89709 0.00000 0.00000 0.00000 0.00000 1.89709 A21 1.91354 0.00000 0.00001 0.00005 0.00006 1.91360 A22 1.92945 0.00000 0.00000 0.00002 0.00002 1.92947 A23 1.86964 0.00000 -0.00001 0.00001 0.00001 1.86965 A24 1.91501 0.00000 0.00000 -0.00012 -0.00012 1.91489 A25 1.90810 0.00000 0.00000 0.00001 0.00000 1.90810 A26 1.92753 0.00000 0.00001 0.00003 0.00003 1.92757 A27 1.94412 0.00000 0.00000 0.00009 0.00009 1.94422 A28 1.92663 0.00000 0.00000 -0.00003 -0.00003 1.92659 A29 1.88489 0.00000 0.00000 -0.00002 -0.00002 1.88488 A30 1.91484 0.00000 0.00000 -0.00010 -0.00010 1.91474 A31 1.90222 0.00000 0.00000 0.00005 0.00005 1.90228 A32 1.88995 0.00000 -0.00001 0.00001 0.00000 1.88995 A33 1.92286 0.00000 -0.00001 0.00003 0.00002 1.92288 A34 1.92531 0.00000 0.00000 0.00000 0.00001 1.92531 A35 1.92876 0.00000 0.00000 0.00000 0.00001 1.92877 A36 1.89867 0.00000 0.00000 0.00000 0.00000 1.89867 A37 1.89667 0.00000 0.00000 0.00000 -0.00001 1.89667 A38 1.89083 0.00000 0.00000 -0.00003 -0.00003 1.89080 A39 1.98477 0.00000 0.00000 0.00000 0.00000 1.98478 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0.00000 0.00000 -0.00008 -0.00007 3.13854 D105 -0.02216 0.00000 0.00000 -0.00003 -0.00004 -0.02219 D106 3.10871 0.00000 0.00000 0.00000 0.00000 3.10871 D107 -3.13281 0.00000 -0.00001 0.00000 0.00000 -3.13281 D108 -0.00195 0.00000 0.00000 0.00004 0.00003 -0.00191 D109 3.13916 0.00000 0.00001 -0.00008 -0.00007 3.13909 D110 -0.00043 0.00000 0.00000 -0.00003 -0.00003 -0.00046 D111 0.00235 0.00000 0.00001 0.00000 0.00001 0.00235 D112 -3.13725 0.00000 0.00000 0.00005 0.00005 -3.13720 D113 -3.14042 0.00000 -0.00001 0.00007 0.00005 -3.14036 D114 0.00062 0.00000 0.00000 0.00005 0.00005 0.00066 D115 -0.00083 0.00000 -0.00001 0.00002 0.00001 -0.00082 D116 3.14021 0.00000 0.00000 0.00000 0.00000 3.14021 D117 0.00068 0.00000 0.00001 0.00002 0.00003 0.00071 D118 3.14115 0.00000 0.00001 -0.00003 -0.00002 3.14113 D119 -3.14035 0.00000 0.00000 0.00004 0.00004 -3.14031 D120 0.00012 0.00000 0.00000 -0.00001 -0.00001 0.00011 D121 3.13177 0.00000 0.00000 -0.00002 -0.00002 3.13176 D122 0.00073 0.00000 0.00000 -0.00005 -0.00005 0.00067 D123 -0.00872 0.00000 0.00000 0.00003 0.00003 -0.00869 D124 -3.13977 0.00000 -0.00001 0.00000 -0.00001 -3.13977 Item Value Threshold Converged? Maximum Force 0.000003 0.000002 NO RMS Force 0.000001 0.000001 YES Maximum Displacement 0.001753 0.000006 NO RMS Displacement 0.000382 0.000004 NO Predicted change in Energy=-8.005077D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.993061 7.927563 6.677217 2 9 0 -2.006949 10.812153 2.835647 3 9 0 2.412446 9.469692 0.000177 4 8 0 1.072883 8.392910 4.471095 5 7 0 1.117435 11.169490 5.084268 6 7 0 2.152276 10.906404 5.914186 7 7 0 2.699323 12.551194 4.462091 8 7 0 -0.511504 7.358237 6.486217 9 7 0 3.789898 4.282170 11.978711 10 6 0 3.071702 11.759503 5.502581 11 6 0 1.463756 12.145447 4.227307 12 6 0 -0.104630 10.395803 5.145426 13 6 0 -0.064422 9.168785 4.193426 14 6 0 -1.365335 8.319542 4.372176 15 6 0 -1.374331 7.104274 3.433616 16 6 0 -1.499524 7.859391 5.800378 17 6 0 -2.209359 7.235615 8.040513 18 6 0 -0.891047 7.007059 7.765287 19 6 0 2.997978 4.744487 11.268515 20 6 0 0.109637 6.428958 8.681324 21 6 0 -0.108544 6.398192 10.064135 22 6 0 0.832760 5.843493 10.916306 23 6 0 2.017619 5.316362 10.389625 24 6 0 2.251440 5.349308 9.010550 25 6 0 1.300690 5.902853 8.167322 26 6 0 0.062571 9.652265 2.751399 27 6 0 1.188159 9.325426 1.997259 28 6 0 1.313556 9.799777 0.701741 29 6 0 0.353259 10.600384 0.105967 30 6 0 -0.775372 10.932590 0.846962 31 6 0 -0.899127 10.457668 2.141332 32 1 0 4.042928 11.816941 5.973368 33 1 0 0.793959 12.524963 3.469192 34 1 0 0.904525 7.946162 5.320373 35 1 0 -2.219769 8.957388 4.135952 36 1 0 -2.757890 7.021900 8.945695 37 1 0 -1.011916 6.824923 10.485707 38 1 0 0.658083 5.825096 11.985842 39 1 0 3.170246 4.940996 8.605469 40 1 0 1.475539 5.924565 7.098184 41 1 0 1.961453 8.705427 2.430342 42 1 0 0.485842 10.954035 -0.909209 43 1 0 -1.558681 11.555891 0.432660 44 1 0 -0.946049 11.044788 4.901041 45 1 0 -0.209772 10.061052 6.177740 46 1 0 -0.495359 6.482034 3.614748 47 1 0 -2.271153 6.503243 3.600059 48 1 0 -1.365528 7.426611 2.390042 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.904176 0.000000 3 F 8.728146 5.419700 0.000000 4 O 4.649238 4.244149 4.789885 0.000000 5 N 5.472089 3.865976 5.514920 2.843830 0.000000 6 N 5.994180 5.175465 6.091579 3.092775 1.352358 7 N 7.660808 5.274332 5.430159 4.465055 2.190565 8 N 2.553181 5.243335 7.421351 2.764335 4.375449 9 N 9.348971 12.642775 13.126044 8.980237 10.104978 10 C 7.269448 5.814010 5.996190 4.048850 2.083808 11 C 6.607255 3.969910 5.091984 3.780707 1.344176 12 C 4.096538 3.021134 5.802322 2.419265 1.447680 13 C 4.035688 2.884031 4.879422 1.404473 2.488615 14 C 2.848921 2.997617 5.891422 2.441326 3.846223 15 C 3.717396 3.808693 5.632352 2.953947 5.045745 16 C 1.733247 4.214963 7.179060 2.944301 4.279959 17 C 1.718009 6.318483 9.539349 4.985297 5.939892 18 C 2.539623 6.326558 8.790595 4.077904 5.343005 19 C 8.191735 11.531658 12.232982 7.951219 9.113837 20 C 3.986099 7.606857 9.482157 4.744573 6.035488 21 C 4.704320 8.679749 10.820016 6.054483 7.004812 22 C 6.078661 9.901949 11.610624 6.935267 7.903161 23 C 6.760714 10.171699 11.195833 6.736963 7.950865 24 C 6.292585 9.279332 9.909102 5.590989 7.111693 25 C 4.975556 7.966710 8.981125 4.462553 6.105430 26 C 5.265314 2.373890 3.622770 2.358827 2.976070 27 C 6.429512 3.622425 2.346919 2.646269 3.596554 28 C 7.599898 4.074827 1.344882 4.030538 4.595772 29 C 7.843670 3.614773 2.351575 4.944203 5.068661 30 C 6.923887 2.342254 3.608226 4.795869 4.646892 31 C 5.600021 1.354622 4.065361 3.685084 3.637868 32 H 8.070180 6.888825 6.621711 4.775142 3.125411 33 H 6.765281 3.343679 4.897779 4.260924 2.133169 34 H 4.127050 4.781679 5.735804 0.974269 3.238969 35 H 2.848956 2.275135 6.230931 3.357456 4.114563 36 H 2.453879 7.229289 10.618208 6.047853 6.865222 37 H 4.432306 8.683980 11.343165 6.555953 7.251548 38 H 6.777367 10.756356 12.649784 7.952178 8.741011 39 H 7.115060 9.724437 9.753686 5.779938 7.443590 40 H 4.915038 7.361078 7.989207 3.627183 5.629684 41 H 6.571775 4.511184 2.587121 2.247643 3.718508 42 H 8.877846 4.500898 2.596548 5.987625 6.030514 43 H 7.363199 2.555080 4.506564 5.765287 5.380368 44 H 4.130636 2.333556 6.146453 3.360565 2.075353 45 H 3.542308 3.868280 6.737063 2.709343 2.045922 46 H 4.207943 4.652078 5.517839 2.616134 5.170381 47 H 3.466805 4.384157 6.610224 3.938543 5.954769 48 H 4.612991 3.474461 4.915152 3.348188 5.237662 6 7 8 9 10 6 N 0.000000 7 N 2.261233 0.000000 8 N 4.473526 6.432208 0.000000 9 N 9.129116 11.227898 7.624417 0.000000 10 C 1.320053 1.359434 5.760038 9.917992 0.000000 11 C 2.203371 1.321507 5.649929 11.283897 2.088245 12 C 2.438304 3.602056 3.345157 9.961809 3.475100 13 C 3.300618 4.376203 2.955479 9.967219 4.273286 14 C 4.630684 5.868254 2.474329 10.036741 5.726992 15 C 5.748598 6.879052 3.182348 10.375557 6.761581 16 C 4.757403 6.436951 1.302964 8.885173 6.016283 17 C 6.084391 8.071904 2.305121 7.760369 7.402450 18 C 5.281409 7.385072 1.379637 6.862158 6.588546 19 C 8.206904 10.361529 6.482169 1.159851 9.080852 20 C 5.645968 7.873384 2.463304 5.387559 6.876986 21 C 6.531261 8.782167 3.726333 4.831252 7.724338 22 C 7.238467 9.493904 4.871055 3.508718 8.325890 23 C 7.162141 9.377803 5.079597 2.595327 8.155265 24 C 6.362281 8.529727 4.247577 3.509361 7.353181 25 C 5.553139 7.738563 2.868502 4.832127 6.673656 26 C 3.992863 4.275829 4.420520 11.308147 4.589588 27 C 4.332589 4.331812 5.187430 11.481850 4.664734 28 C 5.394225 4.861160 6.538512 12.796341 5.475369 29 C 6.088146 5.318410 7.208809 13.881368 6.152798 30 C 5.852227 5.269017 6.681828 13.747204 6.095781 31 C 4.873074 4.766300 5.351145 12.525883 5.362858 32 H 2.099320 2.151363 6.394208 9.638514 1.080842 33 H 3.231524 2.148708 6.123865 12.220114 3.147810 34 H 3.266884 5.016400 1.926133 8.129187 4.389923 35 H 5.106423 6.100760 3.316504 10.930811 6.141594 36 H 6.956231 8.969781 3.347895 7.718733 8.263417 37 H 6.897058 9.102056 4.065803 5.634898 8.115267 38 H 8.057128 10.296304 5.827892 3.491266 9.114571 39 H 6.623093 8.677815 4.887695 3.492390 7.491973 40 H 5.165128 7.235942 2.525522 5.645641 6.256212 41 H 4.125274 4.411619 4.937668 10.680813 4.471989 42 H 7.024101 6.025054 8.283525 14.883852 6.960352 43 H 6.651328 5.946220 7.440594 14.656931 6.869207 44 H 3.262703 3.968712 4.036368 10.874540 4.124923 45 H 2.522568 4.196081 2.737044 9.112854 3.756148 46 H 5.645568 6.910766 3.002221 9.651876 6.643757 47 H 6.656556 7.875687 3.486731 10.576924 7.732655 48 H 6.074825 6.861323 4.184816 11.331748 6.939082 11 12 13 14 15 11 C 0.000000 12 C 2.522703 0.000000 13 C 3.346190 1.553542 0.000000 14 C 4.760493 2.549148 1.563823 0.000000 15 C 5.839359 3.921301 2.560348 1.535530 0.000000 16 C 5.442963 2.967840 2.521175 1.506487 2.487456 17 C 7.220717 4.774746 4.810195 3.917137 4.683804 18 C 6.668240 4.354964 4.256121 3.668891 4.359632 19 C 10.329891 8.891330 8.888733 8.909489 9.277462 20 C 7.372255 5.318302 5.261005 4.931389 5.495147 21 C 8.340961 6.338344 6.491792 6.137549 6.787087 22 C 9.211703 7.409809 7.553781 7.334035 7.902623 23 C 9.215060 7.603044 7.587420 7.528157 7.942796 24 C 8.347896 6.779186 6.569346 6.589223 6.879558 25 C 7.383786 5.594049 5.321813 5.229838 5.568404 26 C 3.218319 2.512404 1.526212 2.538107 3.003726 27 C 3.605771 3.567628 2.533110 3.629375 3.682797 28 C 4.237257 4.702429 3.806421 4.779085 4.685469 29 C 4.539369 5.064353 4.351006 5.133844 5.126461 30 C 4.232192 4.383473 3.849062 4.427552 4.658920 31 C 3.575347 3.107995 2.563014 3.124996 3.625061 32 H 3.131896 4.461766 5.201081 6.636635 7.616184 33 H 1.080462 2.854916 3.539104 4.812847 5.838375 34 H 4.375103 2.655135 1.924493 2.488122 3.076006 35 H 4.872414 2.749889 2.166452 1.092112 2.154547 36 H 8.144704 5.732805 5.869237 4.953802 5.683664 37 H 8.579306 6.487908 6.781167 6.303494 7.066920 38 H 10.039462 8.262226 8.510230 8.263436 8.882993 39 H 8.601425 7.242349 6.914000 7.064476 7.216717 40 H 6.851383 5.128564 4.618881 4.608427 4.789836 41 H 3.912866 3.807592 2.725314 3.871323 3.833759 42 H 5.362795 6.108919 5.433856 6.185502 6.094345 43 H 4.886926 5.066580 4.698345 5.102071 5.371836 44 H 2.733592 1.090363 2.190290 2.807573 4.226631 45 H 3.309016 1.090314 2.180543 2.761928 4.198685 46 H 6.023919 4.220572 2.781943 2.169559 1.092054 47 H 6.795399 4.715295 3.510963 2.171546 1.092351 48 H 5.800672 4.242418 2.824933 2.173979 1.092258 16 17 18 19 20 16 C 0.000000 17 C 2.431289 0.000000 18 C 2.226563 1.365991 0.000000 19 C 7.735029 6.613779 5.702311 0.000000 20 C 3.596580 2.537533 1.474683 4.227708 0.000000 21 C 4.716944 3.034757 2.503544 3.719644 1.400256 22 C 5.972948 4.411652 3.775488 2.453576 2.420913 23 C 6.316525 5.202807 4.266842 1.435476 2.792232 24 C 5.538543 4.939419 3.764843 2.453881 2.421024 25 C 4.155920 3.756698 2.486889 3.720214 1.399854 26 C 3.866628 6.243124 5.748529 10.258858 6.749514 27 C 4.882275 7.240950 6.555004 10.498411 7.364065 28 C 6.137965 8.534837 7.909061 11.834270 8.745604 29 C 6.585754 8.991424 8.551343 12.879772 9.539229 30 C 5.874119 8.214080 7.955275 12.694075 9.079822 31 C 4.527707 6.848260 6.598154 11.451346 7.747231 32 H 6.812554 8.022015 7.119694 8.896634 7.199595 33 H 5.697547 7.608817 7.193257 11.234898 8.049589 34 H 2.453036 4.195272 3.175468 7.072034 3.772233 35 H 2.120062 4.267342 4.329130 9.790142 5.699078 36 H 3.489684 1.079775 2.208774 6.611514 2.940099 37 H 4.822882 2.753454 2.729187 4.584785 2.161126 38 H 6.859562 5.077145 4.648647 2.675329 3.403716 39 H 6.179993 5.875764 4.633424 2.675837 3.403985 40 H 3.778737 4.023097 2.686550 4.593698 2.150915 41 H 4.904210 7.143531 6.283538 9.740468 6.905527 42 H 7.650951 10.059238 9.629191 13.898427 10.611134 43 H 6.517668 8.773117 8.654769 13.585805 9.854399 44 H 3.355874 5.095295 4.950776 9.787434 6.058952 45 H 2.579374 3.930822 3.508748 8.029415 4.422901 46 H 2.771721 4.805525 4.202285 8.590845 5.102845 47 H 2.697397 4.500869 4.416747 9.469011 5.611856 48 H 3.440297 5.716323 5.412432 10.249939 6.538474 21 22 23 24 25 21 C 0.000000 22 C 1.385618 0.000000 23 C 2.407669 1.399697 0.000000 24 C 2.789216 2.426680 1.399144 0.000000 25 C 2.414373 2.789156 2.407610 1.386135 0.000000 26 C 8.005897 9.042436 8.998043 7.904655 6.702482 27 C 8.678976 9.581209 9.337688 8.131810 7.056653 28 C 10.062186 10.964520 10.698216 9.472203 8.421467 29 C 10.818354 11.820379 11.680950 10.510399 9.378159 30 C 10.293770 11.396345 11.419511 10.343056 9.121182 31 C 8.937291 10.064303 10.147648 9.121818 7.867534 32 H 7.958137 8.391656 8.115586 7.366422 6.878208 33 H 9.046829 10.005151 10.067455 9.182642 8.135204 34 H 5.091738 5.978364 5.818260 4.709060 3.526639 35 H 6.793388 8.061481 8.385759 7.534697 6.162448 36 H 2.942610 4.262008 5.272502 5.281587 4.281378 37 H 1.084391 2.133413 3.385716 3.873373 3.401950 38 H 2.146884 1.083862 2.157558 3.408449 3.872994 39 H 3.873188 3.408564 2.157003 1.083980 2.147645 40 H 3.395660 3.872698 3.390774 2.142449 1.083559 41 H 8.239115 9.026417 8.650960 7.392345 6.419032 42 H 11.896356 12.887233 12.719801 11.529611 10.419301 43 H 11.021346 12.176096 12.282622 11.252506 9.997892 44 H 6.996414 8.148683 8.468928 7.716897 6.492760 45 H 5.341428 6.428739 6.724086 6.023530 4.850830 46 H 6.461521 7.448784 7.319345 6.159761 4.928202 47 H 6.817052 7.974773 8.117910 7.145546 5.829102 48 H 7.844065 8.946279 8.938241 7.824882 6.542746 26 27 28 29 30 26 C 0.000000 27 C 1.393735 0.000000 28 C 2.405789 1.385316 0.000000 29 C 2.825197 2.428901 1.384950 0.000000 30 C 2.443002 2.785966 2.380750 1.390411 0.000000 31 C 1.394890 2.378968 2.720517 2.394066 1.384291 32 H 5.559689 5.492431 6.269647 7.037049 7.090707 33 H 3.050008 3.543870 3.918597 3.899937 3.445946 34 H 3.196765 3.609142 4.993492 5.876973 5.634910 35 H 2.758426 4.040226 4.998781 5.055758 4.099409 36 H 7.296789 8.316147 9.605002 10.031231 9.209416 37 H 8.304692 9.118475 10.487305 11.129097 10.480185 38 H 10.013830 10.597409 11.981597 12.807330 12.337582 39 H 8.131657 8.174371 9.461711 10.592715 10.567001 40 H 5.898031 6.137417 7.480508 8.486100 8.320138 41 H 2.146004 1.081639 2.146028 3.402920 3.867500 42 H 3.908172 3.404874 2.147692 1.083157 2.162234 43 H 3.410102 3.868859 3.377289 2.162230 1.083385 44 H 2.752707 3.992868 4.928488 4.987828 4.059221 45 H 3.461372 4.468980 5.689936 6.121627 5.431084 46 H 3.332720 3.679046 4.771289 5.476541 5.248475 47 H 4.010341 4.743471 5.667233 5.990224 5.425497 48 H 2.669004 3.206414 3.957243 4.271307 3.875728 31 32 33 34 35 31 C 0.000000 32 H 6.399690 0.000000 33 H 2.983867 4.162690 0.000000 34 H 4.434763 5.025824 4.940092 0.000000 35 H 2.823728 7.125623 4.717490 3.490937 0.000000 36 H 7.845945 8.836191 8.537647 5.235504 5.212420 37 H 9.101546 8.416228 9.218629 5.622330 6.806299 38 H 10.990905 9.138338 10.836973 6.999152 8.928273 39 H 9.422236 7.414051 9.462802 4.995635 8.072190 40 H 7.124496 6.525089 7.563027 2.752004 5.623890 41 H 3.367015 5.154327 4.126876 3.169520 4.522743 42 H 3.386786 7.795340 4.661882 6.930388 6.063050 43 H 2.135572 7.883249 3.961634 6.556467 4.572048 44 H 2.821862 5.161007 2.696060 3.633448 2.562218 45 H 4.114013 4.605472 3.796652 2.539586 3.070352 46 H 4.259066 7.390559 6.180656 2.648113 3.061473 47 H 4.432585 8.586943 6.758191 3.889270 2.512499 48 H 3.076799 7.833685 5.641023 3.742982 2.474107 36 37 38 39 40 36 H 0.000000 37 H 2.336420 0.000000 38 H 4.726912 2.457429 0.000000 39 H 6.291956 4.957313 4.303431 0.000000 40 H 4.747564 4.298068 4.956544 2.472114 0.000000 41 H 8.219263 8.790115 10.064922 7.332415 5.455094 42 H 11.095162 12.212164 13.878689 11.571160 9.507545 43 H 9.719411 11.124062 13.085567 11.528850 9.238373 44 H 5.985451 7.000006 8.944989 8.241538 6.075213 45 H 4.836416 5.447434 7.240893 6.597981 4.560484 46 H 5.816313 6.898875 8.475683 6.381125 4.040982 47 H 5.392749 7.007232 8.908516 7.556690 5.158435 48 H 6.714093 8.125691 9.936761 8.085979 5.700386 41 42 43 44 45 41 H 0.000000 42 H 4.287921 0.000000 43 H 4.950477 2.518514 0.000000 44 H 4.475548 5.984776 4.539050 0.000000 45 H 4.538164 7.176778 6.087696 1.771949 0.000000 46 H 3.518837 6.436438 6.082792 4.761973 4.411333 47 H 4.912515 6.909708 6.005771 4.906535 4.853013 48 H 3.564519 5.172557 4.573795 4.424057 4.756334 46 47 48 46 H 0.000000 47 H 1.775981 0.000000 48 H 1.774633 1.771131 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2319044 0.0729757 0.0655464 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.4800345660 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4375781821 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-13308.chk" B after Tr= 0.000495 -0.000111 0.000101 Rot= 1.000000 0.000004 0.000008 -0.000009 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 8.77D-15 for 3651. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 3633 3493. Iteration 1 A^-1*A deviation from unit magnitude is 8.77D-15 for 3651. Iteration 1 A^-1*A deviation from orthogonality is 2.59D-15 for 3633 3493. Error on total polarization charges = 0.01037 SCF Done: E(RwB97XD) = -1794.99735034 A.U. after 6 cycles NFock= 6 Conv=0.85D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000003558 0.000012910 0.000007683 2 9 0.000004244 0.000008036 -0.000001241 3 9 -0.000003057 -0.000001859 -0.000003411 4 8 -0.000004992 0.000009307 0.000001814 5 7 0.000004837 0.000011455 0.000008858 6 7 -0.000000852 -0.000019315 0.000013229 7 7 0.000005255 0.000009804 -0.000001433 8 7 -0.000008058 0.000007957 -0.000008712 9 7 0.000011317 -0.000009217 0.000008821 10 6 -0.000004262 -0.000007149 -0.000008714 11 6 0.000003866 -0.000001853 -0.000001715 12 6 0.000023749 0.000012804 -0.000006658 13 6 -0.000007978 -0.000003744 -0.000000727 14 6 -0.000002122 -0.000018937 0.000012256 15 6 0.000009490 0.000001749 0.000006294 16 6 0.000009960 -0.000013061 -0.000001308 17 6 -0.000006900 -0.000015541 0.000001675 18 6 0.000004249 0.000004038 0.000004152 19 6 -0.000027776 0.000015885 -0.000035015 20 6 -0.000005415 -0.000000751 0.000016725 21 6 0.000013295 -0.000008986 0.000005216 22 6 -0.000005776 -0.000006911 -0.000007583 23 6 -0.000001903 0.000000341 0.000006358 24 6 0.000001254 -0.000007592 -0.000003318 25 6 0.000004823 -0.000005806 0.000007634 26 6 -0.000007977 -0.000000534 0.000002746 27 6 0.000007343 0.000002120 -0.000003586 28 6 -0.000004458 0.000003143 0.000005755 29 6 -0.000005964 0.000000340 0.000008472 30 6 0.000008014 0.000005947 -0.000012891 31 6 0.000000760 -0.000012049 0.000015335 32 1 -0.000002726 -0.000004820 -0.000000722 33 1 -0.000005075 0.000000292 -0.000009411 34 1 0.000003535 -0.000005803 0.000000564 35 1 -0.000000869 -0.000006332 -0.000000385 36 1 -0.000000339 0.000002627 0.000003916 37 1 0.000001287 0.000007482 0.000005293 38 1 -0.000003134 0.000003555 -0.000001185 39 1 0.000000106 -0.000001121 -0.000004263 40 1 0.000004751 0.000002541 -0.000006486 41 1 -0.000002362 0.000000249 -0.000006753 42 1 -0.000000680 0.000001278 -0.000002513 43 1 0.000000418 0.000001591 -0.000002106 44 1 -0.000002734 0.000006468 0.000000224 45 1 0.000003097 -0.000001420 -0.000001832 46 1 -0.000013092 0.000011370 0.000000016 47 1 -0.000000559 0.000002812 0.000002801 48 1 -0.000000149 0.000006699 -0.000013870 ------------------------------------------------------------------- Cartesian Forces: Max 0.000035015 RMS 0.000008103 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000029875 RMS 0.000005907 Search for a local minimum. Step number 205 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 DE= 2.85D-08 DEPred=-8.01D-10 R=-3.56D+01 Trust test=-3.56D+01 RLast= 2.01D-03 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 -1 ITU= 0 -1 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 0 -1 -1 0 0 0 ITU= -1 0 0 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 ITU= 0 0 0 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 -1 0 ITU= 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 Eigenvalues --- 0.00000 0.00158 0.00271 0.00354 0.00501 Eigenvalues --- 0.00737 0.00891 0.01000 0.01270 0.01316 Eigenvalues --- 0.01511 0.01567 0.01650 0.01779 0.01833 Eigenvalues --- 0.01852 0.01967 0.02033 0.02088 0.02134 Eigenvalues --- 0.02180 0.02195 0.02207 0.02258 0.02316 Eigenvalues --- 0.02390 0.02488 0.02597 0.02684 0.02874 Eigenvalues --- 0.02942 0.03010 0.03324 0.03910 0.04337 Eigenvalues --- 0.04472 0.04798 0.04945 0.05320 0.05476 Eigenvalues --- 0.05545 0.05612 0.06057 0.06546 0.06869 Eigenvalues --- 0.07453 0.07853 0.07967 0.08211 0.10071 Eigenvalues --- 0.11161 0.12430 0.12935 0.13502 0.13635 Eigenvalues --- 0.13771 0.14326 0.14478 0.15303 0.15365 Eigenvalues --- 0.15553 0.15838 0.15920 0.16281 0.16427 Eigenvalues --- 0.17197 0.17798 0.18351 0.18645 0.19058 Eigenvalues --- 0.19346 0.20027 0.21384 0.21539 0.21880 Eigenvalues --- 0.22115 0.22240 0.23045 0.23238 0.23521 Eigenvalues --- 0.23883 0.24294 0.24778 0.25283 0.26343 Eigenvalues --- 0.27042 0.27783 0.28411 0.29175 0.29981 Eigenvalues --- 0.30694 0.31389 0.31720 0.33052 0.33233 Eigenvalues --- 0.33834 0.34003 0.34285 0.34587 0.34841 Eigenvalues --- 0.35026 0.35339 0.35408 0.35467 0.35554 Eigenvalues --- 0.35602 0.35643 0.35907 0.36080 0.36348 Eigenvalues --- 0.36834 0.37382 0.38004 0.38476 0.38708 Eigenvalues --- 0.40105 0.41652 0.42425 0.42732 0.43941 Eigenvalues --- 0.44980 0.45511 0.45978 0.46796 0.47477 Eigenvalues --- 0.48275 0.48628 0.49027 0.49090 0.50154 Eigenvalues --- 0.51314 0.51443 0.53248 0.54033 0.58201 Eigenvalues --- 0.61080 0.64103 1.24829 Eigenvalue 1 is 1.66D-06 Eigenvector: D74 D76 D73 D75 D16 1 -0.28288 -0.28043 -0.26530 -0.26285 0.20208 D64 D66 A85 D68 A84 1 -0.19908 -0.18779 -0.18669 -0.18422 0.17871 En-DIIS/RFO-DIIS IScMMF= 0 using points: 205 204 203 202 201 RFO step: Lambda=-1.70390350D-08. DidBck=T Rises=F RFO-DIIS coefs: 0.01607 0.95819 -0.08183 0.07096 0.03662 Iteration 1 RMS(Cart)= 0.00038839 RMS(Int)= 0.00000005 Iteration 2 RMS(Cart)= 0.00000009 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27536 0.00001 0.00003 -0.00001 0.00002 3.27538 R2 3.24657 0.00000 0.00000 0.00001 0.00001 3.24658 R3 2.55987 0.00000 -0.00001 0.00001 0.00000 2.55987 R4 2.54146 0.00000 0.00001 -0.00003 -0.00003 2.54143 R5 2.65407 0.00000 0.00000 -0.00003 -0.00003 2.65404 R6 1.84110 0.00000 0.00000 -0.00005 -0.00005 1.84105 R7 2.55559 0.00000 0.00000 0.00001 0.00000 2.55559 R8 2.54013 0.00000 0.00000 0.00002 0.00002 2.54015 R9 2.73572 -0.00001 -0.00004 -0.00003 -0.00007 2.73565 R10 2.49454 0.00000 0.00000 0.00000 0.00000 2.49454 R11 2.56896 0.00001 0.00002 -0.00002 -0.00001 2.56895 R12 2.49729 0.00000 0.00001 -0.00001 0.00000 2.49729 R13 2.46225 -0.00001 -0.00002 -0.00001 -0.00003 2.46222 R14 2.60714 0.00001 0.00002 -0.00002 0.00001 2.60714 R15 2.19180 0.00002 0.00002 -0.00002 -0.00001 2.19179 R16 2.04250 0.00000 -0.00001 0.00000 -0.00001 2.04249 R17 2.04178 0.00001 0.00003 0.00002 0.00004 2.04182 R18 2.93577 0.00000 0.00002 -0.00003 -0.00001 2.93576 R19 2.06049 0.00001 0.00001 0.00002 0.00003 2.06051 R20 2.06040 0.00000 0.00000 0.00000 0.00000 2.06039 R21 2.95520 0.00001 0.00004 -0.00003 0.00000 2.95520 R22 2.88412 0.00000 0.00001 0.00002 0.00003 2.88415 R23 2.90173 -0.00001 -0.00003 0.00000 -0.00003 2.90170 R24 2.84685 0.00001 -0.00002 0.00002 0.00001 2.84685 R25 2.06379 0.00000 0.00000 0.00002 0.00002 2.06381 R26 2.06368 -0.00001 -0.00004 0.00000 -0.00004 2.06364 R27 2.06424 0.00000 0.00000 0.00000 0.00000 2.06424 R28 2.06407 0.00002 0.00004 0.00002 0.00005 2.06412 R29 2.58135 0.00000 0.00000 0.00001 0.00001 2.58136 R30 2.04048 0.00000 0.00001 0.00000 0.00001 2.04049 R31 2.78675 -0.00001 -0.00001 -0.00002 -0.00003 2.78672 R32 2.71266 -0.00003 -0.00006 0.00000 -0.00007 2.71259 R33 2.64610 0.00000 -0.00001 0.00002 0.00001 2.64611 R34 2.64534 0.00000 0.00001 0.00000 0.00001 2.64535 R35 2.61844 -0.00002 -0.00003 -0.00004 -0.00008 2.61836 R36 2.04920 0.00000 0.00001 0.00001 0.00002 2.04922 R37 2.64504 0.00000 -0.00001 0.00002 0.00001 2.64505 R38 2.04820 0.00000 0.00000 0.00002 0.00001 2.04822 R39 2.64400 -0.00001 0.00000 -0.00001 -0.00001 2.64399 R40 2.61942 -0.00002 -0.00003 -0.00002 -0.00005 2.61937 R41 2.04843 0.00000 0.00000 0.00002 0.00002 2.04844 R42 2.04763 0.00001 0.00002 0.00000 0.00002 2.04765 R43 2.63378 0.00001 0.00002 0.00001 0.00003 2.63381 R44 2.63596 0.00000 -0.00001 0.00000 -0.00001 2.63595 R45 2.61787 0.00000 -0.00002 0.00002 0.00000 2.61787 R46 2.04400 0.00000 -0.00001 -0.00001 -0.00002 2.04398 R47 2.61718 -0.00001 0.00000 0.00000 -0.00001 2.61717 R48 2.62750 -0.00001 -0.00003 0.00000 -0.00003 2.62747 R49 2.04687 0.00000 0.00001 -0.00001 0.00000 2.04687 R50 2.61593 0.00001 0.00004 -0.00001 0.00003 2.61596 R51 2.04730 0.00000 0.00000 0.00001 0.00001 2.04731 A1 1.56332 0.00001 0.00001 0.00002 0.00003 1.56335 A2 1.86056 0.00001 0.00008 -0.00008 0.00000 1.86056 A3 1.91276 0.00001 0.00004 -0.00002 0.00002 1.91278 A4 2.11305 -0.00002 -0.00006 -0.00001 -0.00007 2.11297 A5 2.25552 0.00000 0.00001 0.00003 0.00005 2.25556 A6 1.78841 -0.00001 -0.00003 0.00005 0.00001 1.78842 A7 1.78573 -0.00001 -0.00001 0.00007 0.00005 1.78578 A8 1.95767 0.00000 -0.00001 -0.00002 -0.00003 1.95764 A9 2.00890 0.00001 0.00003 -0.00006 -0.00003 2.00887 A10 2.12280 -0.00001 -0.00003 0.00003 0.00000 2.12280 A11 2.15146 0.00000 0.00001 0.00003 0.00004 2.15149 A12 1.92895 -0.00001 -0.00002 -0.00003 -0.00005 1.92890 A13 2.14438 0.00000 -0.00002 0.00001 0.00000 2.14438 A14 2.20982 0.00000 0.00003 0.00002 0.00005 2.20988 A15 1.95451 0.00000 -0.00003 -0.00003 -0.00006 1.95445 A16 1.90060 0.00000 0.00004 0.00003 0.00007 1.90067 A17 1.86031 0.00000 -0.00003 -0.00001 -0.00004 1.86027 A18 1.93128 0.00000 0.00006 0.00006 0.00012 1.93140 A19 1.91792 0.00000 -0.00005 -0.00008 -0.00013 1.91780 A20 1.89709 0.00000 0.00000 0.00003 0.00003 1.89712 A21 1.91360 0.00000 -0.00006 0.00003 -0.00003 1.91357 A22 1.92947 -0.00001 -0.00002 -0.00001 -0.00004 1.92944 A23 1.86965 0.00000 -0.00001 -0.00001 -0.00002 1.86963 A24 1.91489 0.00002 0.00012 -0.00001 0.00011 1.91499 A25 1.90810 -0.00001 0.00000 -0.00003 -0.00003 1.90807 A26 1.92757 0.00000 -0.00003 0.00004 0.00001 1.92757 A27 1.94422 -0.00002 -0.00009 -0.00004 -0.00014 1.94408 A28 1.92659 0.00001 0.00003 0.00006 0.00009 1.92668 A29 1.88488 0.00000 0.00002 -0.00001 0.00001 1.88489 A30 1.91474 0.00001 0.00010 0.00000 0.00010 1.91484 A31 1.90228 0.00000 -0.00005 -0.00001 -0.00006 1.90221 A32 1.88995 -0.00001 0.00000 0.00000 0.00000 1.88995 A33 1.92288 0.00000 -0.00002 -0.00010 -0.00012 1.92276 A34 1.92531 0.00000 -0.00001 0.00002 0.00001 1.92532 A35 1.92877 0.00000 -0.00001 0.00007 0.00006 1.92883 A36 1.89867 0.00000 0.00000 0.00001 0.00001 1.89867 A37 1.89667 0.00000 0.00001 -0.00001 0.00000 1.89667 A38 1.89080 0.00000 0.00003 0.00002 0.00004 1.89085 A39 1.98478 0.00000 0.00000 0.00000 -0.00001 1.98477 A40 2.14641 -0.00001 -0.00001 -0.00003 -0.00003 2.14637 A41 2.15191 0.00001 0.00001 0.00003 0.00004 2.15195 A42 1.92597 -0.00001 -0.00002 -0.00005 -0.00007 1.92590 A43 2.10971 0.00000 0.00002 -0.00001 0.00001 2.10972 A44 2.24729 0.00000 0.00000 0.00006 0.00006 2.24735 A45 1.99293 0.00000 0.00002 0.00005 0.00007 1.99300 A46 2.08174 0.00000 0.00000 -0.00002 -0.00002 2.08173 A47 2.20847 0.00000 -0.00002 -0.00003 -0.00005 2.20841 A48 2.11334 0.00001 0.00002 -0.00003 0.00000 2.11334 A49 2.09048 -0.00001 -0.00006 0.00000 -0.00005 2.09043 A50 2.07936 0.00001 0.00003 0.00002 0.00006 2.07942 A51 2.10632 0.00000 -0.00002 -0.00002 -0.00004 2.10629 A52 2.10027 0.00001 0.00002 0.00001 0.00003 2.10030 A53 2.07645 0.00000 -0.00001 0.00001 0.00000 2.07645 A54 2.08796 0.00000 -0.00002 0.00001 -0.00002 2.08794 A55 2.09924 0.00000 -0.00003 -0.00001 -0.00004 2.09921 A56 2.09594 0.00001 0.00005 0.00000 0.00005 2.09599 A57 2.09183 0.00000 0.00002 -0.00001 0.00001 2.09184 A58 2.09293 -0.00001 -0.00007 0.00001 -0.00006 2.09286 A59 2.09842 0.00001 0.00005 0.00000 0.00006 2.09848 A60 2.08792 -0.00001 -0.00004 0.00001 -0.00003 2.08788 A61 2.09569 0.00001 0.00003 0.00001 0.00004 2.09573 A62 2.09957 0.00000 0.00001 -0.00001 0.00000 2.09957 A63 2.10634 0.00000 -0.00001 -0.00002 -0.00003 2.10631 A64 2.08525 0.00000 0.00001 0.00003 0.00004 2.08529 A65 2.09157 0.00000 0.00000 -0.00001 -0.00001 2.09156 A66 2.09920 0.00001 0.00003 0.00003 0.00007 2.09927 A67 2.13978 0.00000 -0.00002 -0.00003 -0.00005 2.13973 A68 2.04379 -0.00001 -0.00001 0.00000 -0.00002 2.04377 A69 2.09304 0.00000 0.00000 0.00000 0.00000 2.09304 A70 2.08880 0.00000 0.00003 -0.00001 0.00002 2.08883 A71 2.10134 -0.00001 -0.00003 0.00001 -0.00002 2.10131 A72 2.06890 0.00000 0.00000 0.00002 0.00002 2.06892 A73 2.07605 0.00000 -0.00002 -0.00001 -0.00003 2.07603 A74 2.13823 0.00000 0.00001 -0.00001 0.00001 2.13824 A75 2.06201 0.00000 0.00000 0.00000 0.00000 2.06201 A76 2.10255 0.00000 -0.00001 -0.00001 -0.00001 2.10254 A77 2.11862 0.00000 0.00001 0.00000 0.00001 2.11863 A78 2.08164 0.00000 -0.00001 0.00000 0.00000 2.08163 A79 2.11830 0.00000 -0.00001 -0.00001 -0.00002 2.11827 A80 2.08325 0.00000 0.00002 0.00001 0.00003 2.08328 A81 2.08376 0.00000 0.00001 -0.00002 -0.00001 2.08375 A82 2.05171 -0.00001 -0.00002 0.00001 -0.00001 2.05171 A83 2.14767 0.00000 0.00001 0.00000 0.00001 2.14768 A84 3.14149 0.00000 0.00000 -0.00030 -0.00030 3.14119 A85 3.14192 0.00000 -0.00004 0.00033 0.00029 3.14221 D1 0.00039 -0.00001 -0.00014 0.00001 -0.00013 0.00026 D2 3.12760 0.00000 0.00003 0.00011 0.00014 3.12775 D3 0.00792 0.00001 0.00015 0.00004 0.00019 0.00812 D4 -3.11307 0.00000 -0.00001 0.00001 0.00000 -3.11307 D5 1.26407 0.00001 0.00031 -0.00011 0.00020 1.26427 D6 -0.84928 -0.00001 0.00022 -0.00011 0.00011 -0.84917 D7 -2.95036 0.00000 0.00028 -0.00014 0.00014 -2.95022 D8 0.00504 0.00000 0.00004 -0.00016 -0.00012 0.00492 D9 3.08686 0.00000 -0.00019 -0.00007 -0.00026 3.08660 D10 -0.00602 0.00000 -0.00006 0.00013 0.00007 -0.00595 D11 -3.14005 0.00000 -0.00010 -0.00001 -0.00011 -3.14016 D12 -3.08151 0.00000 0.00019 0.00004 0.00023 -3.08128 D13 0.06765 0.00000 0.00016 -0.00010 0.00005 0.06770 D14 -1.58264 0.00000 -0.00003 -0.00021 -0.00023 -1.58287 D15 2.55901 0.00000 -0.00011 -0.00029 -0.00040 2.55860 D16 0.51531 0.00000 -0.00012 -0.00033 -0.00045 0.51486 D17 1.48624 0.00000 -0.00031 -0.00011 -0.00041 1.48583 D18 -0.65530 0.00000 -0.00039 -0.00019 -0.00058 -0.65588 D19 -2.69900 0.00000 -0.00040 -0.00023 -0.00063 -2.69962 D20 -0.00261 0.00000 0.00000 0.00014 0.00014 -0.00248 D21 3.13203 0.00000 -0.00003 0.00001 -0.00002 3.13201 D22 -0.00082 0.00000 -0.00003 -0.00007 -0.00010 -0.00092 D23 -3.13534 0.00000 0.00000 0.00007 0.00007 -3.13528 D24 0.00406 0.00000 0.00005 -0.00004 0.00001 0.00407 D25 3.13774 0.00000 0.00010 0.00011 0.00020 3.13794 D26 -0.00861 0.00000 0.00008 -0.00005 0.00003 -0.00858 D27 -3.13577 0.00000 -0.00009 -0.00016 -0.00025 -3.13601 D28 0.01512 0.00000 0.00004 0.00009 0.00013 0.01524 D29 -3.13624 0.00000 -0.00004 0.00008 0.00003 -3.13621 D30 0.95307 0.00000 -0.00041 0.00015 -0.00027 0.95280 D31 3.07519 0.00000 -0.00040 0.00014 -0.00026 3.07493 D32 -1.09172 0.00000 -0.00037 0.00016 -0.00021 -1.09193 D33 3.07709 0.00000 -0.00034 0.00021 -0.00013 3.07696 D34 -1.08397 0.00000 -0.00033 0.00020 -0.00013 -1.08410 D35 1.03230 0.00000 -0.00030 0.00023 -0.00007 1.03223 D36 -1.11095 0.00000 -0.00033 0.00023 -0.00010 -1.11105 D37 1.01118 0.00000 -0.00032 0.00023 -0.00010 1.01108 D38 3.12745 0.00000 -0.00029 0.00025 -0.00004 3.12741 D39 -1.04220 0.00000 -0.00010 -0.00011 -0.00021 -1.04241 D40 1.08951 0.00000 -0.00002 -0.00010 -0.00012 1.08939 D41 -3.13058 0.00000 0.00001 -0.00007 -0.00006 -3.13064 D42 3.12840 -0.00001 -0.00009 -0.00013 -0.00022 3.12819 D43 -1.02308 0.00000 -0.00001 -0.00012 -0.00012 -1.02320 D44 1.04003 0.00000 0.00002 -0.00008 -0.00007 1.03996 D45 1.02389 -0.00001 -0.00015 -0.00011 -0.00025 1.02363 D46 -3.12759 0.00000 -0.00006 -0.00010 -0.00016 -3.12775 D47 -1.06449 0.00000 -0.00004 -0.00007 -0.00010 -1.06459 D48 -0.02909 0.00000 0.00030 -0.00002 0.00028 -0.02881 D49 -3.13875 0.00000 0.00026 0.00000 0.00026 -3.13849 D50 2.04324 0.00000 0.00022 -0.00001 0.00021 2.04345 D51 -1.06643 0.00000 0.00019 0.00001 0.00020 -1.06623 D52 -2.13138 0.00001 0.00034 -0.00002 0.00033 -2.13105 D53 1.04214 0.00001 0.00031 0.00000 0.00031 1.04245 D54 1.00709 0.00001 -0.00004 -0.00010 -0.00014 1.00696 D55 3.10358 0.00000 -0.00005 -0.00014 -0.00019 3.10339 D56 -1.08912 0.00001 -0.00003 -0.00007 -0.00010 -1.08922 D57 -1.13145 0.00000 -0.00009 -0.00014 -0.00022 -1.13167 D58 0.96504 -0.00001 -0.00010 -0.00018 -0.00028 0.96476 D59 3.05552 0.00000 -0.00008 -0.00011 -0.00018 3.05534 D60 3.08512 0.00000 -0.00011 -0.00014 -0.00024 3.08488 D61 -1.10157 0.00000 -0.00012 -0.00018 -0.00030 -1.10188 D62 0.98891 0.00000 -0.00010 -0.00011 -0.00021 0.98870 D63 2.37008 0.00000 -0.00046 0.00025 -0.00021 2.36987 D64 -0.78726 0.00001 -0.00027 0.00036 0.00009 -0.78717 D65 -1.76414 -0.00001 -0.00048 0.00023 -0.00025 -1.76440 D66 1.36170 0.00000 -0.00030 0.00034 0.00005 1.36175 D67 0.31009 -0.00001 -0.00049 0.00022 -0.00027 0.30982 D68 -2.84725 0.00000 -0.00031 0.00033 0.00003 -2.84723 D69 -0.01453 -0.00001 -0.00014 -0.00008 -0.00022 -0.01475 D70 3.13767 0.00000 -0.00005 -0.00007 -0.00012 3.13755 D71 3.10439 0.00000 0.00004 -0.00005 -0.00001 3.10438 D72 -0.02659 0.00000 0.00013 -0.00004 0.00009 -0.02651 D73 2.83212 0.00000 -0.00016 0.00045 0.00029 2.83242 D74 -0.30725 0.00000 -0.00016 0.00049 0.00032 -0.30693 D75 -0.32056 0.00000 -0.00025 0.00044 0.00019 -0.32037 D76 2.82325 0.00000 -0.00026 0.00048 0.00022 2.82347 D77 3.13269 0.00000 -0.00010 -0.00004 -0.00014 3.13255 D78 -0.02733 0.00000 -0.00020 0.00000 -0.00019 -0.02753 D79 -0.01110 0.00000 -0.00009 -0.00007 -0.00017 -0.01127 D80 3.11206 0.00000 -0.00019 -0.00003 -0.00022 3.11183 D81 -3.13631 0.00000 0.00008 -0.00002 0.00006 -3.13625 D82 -0.00131 0.00000 0.00015 0.00001 0.00016 -0.00115 D83 0.00745 0.00000 0.00008 0.00001 0.00009 0.00754 D84 -3.14073 0.00000 0.00014 0.00005 0.00019 -3.14054 D85 0.00721 0.00000 0.00006 0.00007 0.00013 0.00734 D86 3.13926 0.00000 -0.00005 0.00009 0.00004 3.13930 D87 -3.11620 0.00000 0.00016 0.00003 0.00018 -3.11602 D88 0.01585 0.00000 0.00005 0.00005 0.00010 0.01595 D89 3.13807 0.00000 -0.00007 0.00006 -0.00001 3.13806 D90 0.00041 0.00000 -0.00001 0.00000 -0.00001 0.00040 D91 0.00600 0.00000 0.00004 0.00004 0.00008 0.00608 D92 -3.13166 0.00000 0.00010 -0.00002 0.00007 -3.13158 D93 3.14153 0.00000 0.00006 -0.00012 -0.00007 3.14146 D94 0.00317 0.00000 -0.00001 -0.00008 -0.00009 0.00308 D95 -0.00401 0.00000 0.00000 -0.00006 -0.00006 -0.00407 D96 3.14082 0.00000 -0.00007 -0.00002 -0.00008 3.14074 D97 0.00001 0.00000 -0.00003 0.00005 0.00002 0.00003 D98 -3.13497 0.00000 -0.00010 0.00002 -0.00008 -3.13505 D99 3.13837 0.00000 0.00003 0.00001 0.00004 3.13841 D100 0.00339 0.00000 -0.00003 -0.00003 -0.00006 0.00333 D101 -3.10961 0.00000 -0.00004 0.00000 -0.00004 -3.10965 D102 0.02716 0.00000 0.00004 -0.00002 0.00003 0.02719 D103 0.00177 0.00000 -0.00001 -0.00002 -0.00002 0.00175 D104 3.13854 0.00000 0.00007 -0.00003 0.00004 3.13858 D105 -0.02219 0.00000 0.00003 0.00003 0.00007 -0.02213 D106 3.10871 0.00000 0.00000 0.00000 -0.00001 3.10870 D107 -3.13281 0.00000 0.00000 0.00005 0.00005 -3.13276 D108 -0.00191 0.00000 -0.00004 0.00001 -0.00003 -0.00194 D109 3.13909 0.00000 0.00007 0.00001 0.00008 3.13917 D110 -0.00046 0.00000 0.00003 0.00005 0.00008 -0.00038 D111 0.00235 0.00000 -0.00001 0.00002 0.00001 0.00237 D112 -3.13720 0.00000 -0.00005 0.00007 0.00002 -3.13718 D113 -3.14036 0.00000 -0.00005 -0.00003 -0.00009 -3.14045 D114 0.00066 0.00000 -0.00004 0.00005 0.00001 0.00067 D115 -0.00082 0.00000 -0.00001 -0.00008 -0.00009 -0.00091 D116 3.14021 0.00000 0.00000 0.00001 0.00001 3.14022 D117 0.00071 0.00000 -0.00003 0.00007 0.00004 0.00075 D118 3.14113 0.00000 0.00002 0.00008 0.00010 3.14123 D119 -3.14031 0.00000 -0.00004 -0.00002 -0.00006 -3.14037 D120 0.00011 0.00000 0.00001 -0.00001 0.00000 0.00012 D121 3.13176 0.00000 0.00002 -0.00007 -0.00005 3.13170 D122 0.00067 0.00000 0.00005 -0.00004 0.00002 0.00069 D123 -0.00869 0.00000 -0.00003 -0.00009 -0.00011 -0.00880 D124 -3.13977 0.00000 0.00001 -0.00005 -0.00004 -3.13982 Item Value Threshold Converged? Maximum Force 0.000030 0.000002 NO RMS Force 0.000006 0.000001 NO Maximum Displacement 0.001698 0.000006 NO RMS Displacement 0.000388 0.000004 NO Predicted change in Energy=-2.919246D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.993028 7.927328 6.677222 2 9 0 -2.006841 10.812577 2.835918 3 9 0 2.411897 9.469353 -0.000172 4 8 0 1.072835 8.393137 4.471164 5 7 0 1.117396 11.169443 5.084337 6 7 0 2.151935 10.906370 5.914638 7 7 0 2.699854 12.550410 4.462065 8 7 0 -0.511465 7.358065 6.486206 9 7 0 3.789584 4.282211 11.978936 10 6 0 3.071774 11.758956 5.502896 11 6 0 1.464207 12.145004 4.227105 12 6 0 -0.104763 10.395960 5.145390 13 6 0 -0.064525 9.168892 4.193466 14 6 0 -1.365329 8.319478 4.372207 15 6 0 -1.374104 7.104435 3.433376 16 6 0 -1.499502 7.859122 5.800346 17 6 0 -2.209371 7.235325 8.040522 18 6 0 -0.891019 7.006972 7.765299 19 6 0 2.997978 4.744705 11.268509 20 6 0 0.109684 6.429023 8.681384 21 6 0 -0.108669 6.398042 10.064167 22 6 0 0.832593 5.843342 10.916317 23 6 0 2.017633 5.316577 10.389661 24 6 0 2.251692 5.349861 9.010639 25 6 0 1.300936 5.903326 8.167405 26 6 0 0.062461 9.652336 2.751412 27 6 0 1.187920 9.325333 1.997120 28 6 0 1.313210 9.799652 0.701578 29 6 0 0.352993 10.600457 0.105948 30 6 0 -0.775494 10.932819 0.847065 31 6 0 -0.899178 10.457881 2.141453 32 1 0 4.042884 11.816269 5.973928 33 1 0 0.794730 12.524358 3.468593 34 1 0 0.904462 7.946310 5.320367 35 1 0 -2.219863 8.957223 4.136027 36 1 0 -2.757912 7.021615 8.945705 37 1 0 -1.012119 6.824652 10.485725 38 1 0 0.657766 5.824744 11.985832 39 1 0 3.170682 4.941894 8.605602 40 1 0 1.475986 5.925377 7.098295 41 1 0 1.961165 8.705194 2.430060 42 1 0 0.485504 10.954060 -0.909256 43 1 0 -1.558767 11.556207 0.432818 44 1 0 -0.946129 11.045040 4.901016 45 1 0 -0.209941 10.061137 6.177676 46 1 0 -0.494910 6.482500 3.614330 47 1 0 -2.270697 6.503071 3.599835 48 1 0 -1.365496 7.426966 2.389830 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.904370 0.000000 3 F 8.728038 5.419678 0.000000 4 O 4.649184 4.244069 4.790008 0.000000 5 N 5.472128 3.865696 5.515277 2.843561 0.000000 6 N 5.993903 5.175204 6.092420 3.092638 1.352360 7 N 7.660856 5.274220 5.430230 4.464324 2.190539 8 N 2.553175 5.243511 7.421367 2.764376 4.375503 9 N 9.348737 12.642745 13.126442 8.980372 10.104951 10 C 7.269267 5.813840 5.996789 4.048328 2.083821 11 C 6.607481 3.969753 5.091866 3.780112 1.344189 12 C 4.096673 3.020784 5.802499 2.419218 1.447645 13 C 4.035672 2.883961 4.879503 1.404456 2.488533 14 C 2.848908 2.997877 5.891295 2.441283 3.846213 15 C 3.717607 3.808888 5.631687 2.953856 5.045546 16 C 1.733258 4.215226 7.178990 2.944285 4.280076 17 C 1.718015 6.318676 9.539380 4.985351 5.940008 18 C 2.539569 6.326650 8.790627 4.077929 5.342982 19 C 8.191530 11.531517 12.233109 7.951171 9.113606 20 C 3.986027 7.606885 9.482257 4.744613 6.035380 21 C 4.704215 8.679791 10.820218 6.054588 7.004870 22 C 6.078512 9.901947 11.610852 6.935356 7.903193 23 C 6.760544 10.171600 11.195964 6.736948 7.950656 24 C 6.292477 9.279201 9.909117 5.590892 7.111260 25 C 4.975476 7.966611 8.981097 4.462442 6.104996 26 C 5.265326 2.373882 3.622781 2.358810 2.976079 27 C 6.429472 3.622427 2.346921 2.646343 3.596752 28 C 7.599842 4.074820 1.344866 4.030613 4.596004 29 C 7.843667 3.614768 2.351541 4.944243 5.068769 30 C 6.923955 2.342266 3.608186 4.795873 4.646881 31 C 5.600098 1.354625 4.065337 3.685045 3.637783 32 H 8.069854 6.888664 6.622538 4.774654 3.125418 33 H 6.765730 3.343542 4.897001 4.260220 2.133199 34 H 4.126966 4.781596 5.735865 0.974243 3.238771 35 H 2.848884 2.275523 6.230861 3.357435 4.114671 36 H 2.453898 7.229454 10.618243 6.047910 6.865323 37 H 4.432223 8.684042 11.343385 6.556075 7.251692 38 H 6.777205 10.756372 12.650077 7.952305 8.741150 39 H 7.114969 9.724244 9.753614 5.779759 7.442960 40 H 4.914998 7.360888 7.988988 3.626870 5.628929 41 H 6.571718 4.511192 2.587108 2.247802 3.718824 42 H 8.877834 4.500903 2.596494 5.987671 6.030658 43 H 7.363318 2.555121 4.506508 5.765291 5.380341 44 H 4.130960 2.333191 6.146607 3.360592 2.075384 45 H 3.542352 3.867927 6.737214 2.709229 2.045864 46 H 4.208257 4.652036 5.516833 2.615822 5.169902 47 H 3.467071 4.384636 6.609505 3.938371 5.954658 48 H 4.613128 3.474577 4.914484 3.348268 5.237486 6 7 8 9 10 6 N 0.000000 7 N 2.261205 0.000000 8 N 4.473349 6.431964 0.000000 9 N 9.128914 11.227376 7.624302 0.000000 10 C 1.320053 1.359431 5.759717 9.917462 0.000000 11 C 2.203396 1.321508 5.649921 11.283695 2.088289 12 C 2.438226 3.602008 3.345444 9.961988 3.475047 13 C 3.300599 4.375912 2.955588 9.967313 4.273103 14 C 4.630578 5.868098 2.474346 10.036681 5.726810 15 C 5.748419 6.878515 3.182490 10.375703 6.761162 16 C 4.757286 6.436907 1.302949 8.885026 6.016124 17 C 6.084155 8.071925 2.305178 7.760118 7.402248 18 C 5.281081 7.384811 1.379641 6.862004 6.588137 19 C 8.206450 10.360771 6.481995 1.159848 9.080058 20 C 5.645556 7.872929 2.463281 5.387422 6.876405 21 C 6.530998 8.781969 3.726351 4.831093 7.723976 22 C 7.238212 9.493618 4.871013 3.508572 8.325476 23 C 7.161679 9.377107 5.079466 2.595287 8.154503 24 C 6.361601 8.528674 4.247433 3.509383 7.352095 25 C 5.552441 7.737586 2.868361 4.832096 6.672621 26 C 3.993057 4.275629 4.420606 11.308266 4.589605 27 C 4.333122 4.331630 5.187480 11.482090 4.664964 28 C 5.394838 4.861143 6.538556 12.796616 5.475771 29 C 6.088568 5.318443 7.208889 13.881579 6.153124 30 C 5.852421 5.269048 6.681952 13.747329 6.095960 31 C 4.873126 4.766231 5.351267 12.525951 5.362887 32 H 2.099315 2.151377 6.393756 9.637754 1.080838 33 H 3.231568 2.148759 6.123946 12.219987 3.147882 34 H 3.266695 5.015760 1.926153 8.129335 4.389399 35 H 5.106393 6.100894 3.316515 10.930709 6.141618 36 H 6.955953 8.969828 3.347963 7.718453 8.263206 37 H 6.896847 9.102062 4.065875 5.634716 8.115056 38 H 8.056976 10.296202 5.827870 3.491094 9.114317 39 H 6.622243 8.676409 4.887528 3.492507 7.490587 40 H 5.164130 7.234543 2.525314 5.645652 6.254797 41 H 4.125996 4.411393 4.937709 10.681148 4.472274 42 H 7.024585 6.025179 8.283597 14.884085 6.960772 43 H 6.651462 5.946354 7.440749 14.657036 6.869404 44 H 3.262616 3.968880 4.036774 10.874732 4.124983 45 H 2.522314 4.196035 2.737280 9.113002 3.756005 46 H 5.645160 6.909754 3.002425 9.652190 6.642959 47 H 6.656352 7.875285 3.486696 10.576793 7.732267 48 H 6.074771 6.860824 4.185022 11.332047 6.938781 11 12 13 14 15 11 C 0.000000 12 C 2.522711 0.000000 13 C 3.345953 1.553536 0.000000 14 C 4.760460 2.549239 1.563823 0.000000 15 C 5.838951 3.921269 2.560218 1.535516 0.000000 16 C 5.443110 2.968133 2.521253 1.506490 2.487534 17 C 7.220961 4.775016 4.810289 3.917184 4.684079 18 C 6.668230 4.355154 4.256170 3.668885 4.359866 19 C 10.329485 8.891359 8.888677 8.909345 9.277539 20 C 7.372094 5.318442 5.261048 4.931378 5.495397 21 C 8.341032 6.338590 6.491893 6.137550 6.787319 22 C 9.211702 7.410031 7.553861 7.333995 7.902802 23 C 9.214705 7.603096 7.587393 7.528054 7.942935 24 C 8.347234 6.779096 6.569247 6.589121 6.879738 25 C 7.383168 5.593954 5.321709 5.229750 5.568620 26 C 3.218067 2.512384 1.526226 2.538124 3.003431 27 C 3.605511 3.567755 2.533186 3.629307 3.682281 28 C 4.237076 4.702520 3.806481 4.779017 4.684930 29 C 4.539202 5.064320 4.351035 5.133854 5.126091 30 C 4.232059 4.383343 3.849067 4.427650 4.658740 31 C 3.575181 3.107824 2.562986 3.125112 3.624944 32 H 3.131938 4.461696 5.200910 6.636402 7.615743 33 H 1.080486 2.854963 3.538773 4.812836 5.837863 34 H 4.374651 2.655172 1.924460 2.488014 3.075931 35 H 4.872640 2.749987 2.166469 1.092121 2.154495 36 H 8.144974 5.733045 5.869319 4.953849 5.683974 37 H 8.579550 6.488198 6.781291 6.303520 7.067173 38 H 10.039616 8.262512 8.510346 8.263407 8.883164 39 H 8.600470 7.242129 6.913827 7.064354 7.216896 40 H 6.850375 5.128227 4.618613 4.608291 4.790075 41 H 3.912624 3.807855 2.725442 3.871211 3.833157 42 H 5.362687 6.108898 5.433888 6.185504 6.093948 43 H 4.886887 5.066423 4.698352 5.102217 5.371752 44 H 2.733825 1.090377 2.190385 2.807856 4.226759 45 H 3.309079 1.090313 2.180444 2.761886 4.198636 46 H 6.023088 4.220371 2.781606 2.169446 1.092031 47 H 6.795173 4.715357 3.510867 2.171539 1.092348 48 H 5.800231 4.242345 2.824878 2.174028 1.092286 16 17 18 19 20 16 C 0.000000 17 C 2.431342 0.000000 18 C 2.226534 1.365996 0.000000 19 C 7.734838 6.613589 5.702159 0.000000 20 C 3.596531 2.537487 1.474667 4.227574 0.000000 21 C 4.716920 3.034654 2.503529 3.719572 1.400260 22 C 5.972871 4.411503 3.775419 2.453555 2.420857 23 C 6.316374 5.202654 4.266728 1.435440 2.792135 24 C 5.538396 4.939350 3.764774 2.453799 2.420991 25 C 4.155786 3.756670 2.486843 3.720107 1.399861 26 C 3.866698 6.243225 5.748578 10.258803 6.749559 27 C 4.882269 7.241025 6.555050 10.498434 7.364142 28 C 6.137951 8.534896 7.909099 11.834313 8.745680 29 C 6.585805 8.991512 8.551396 12.879772 9.539295 30 C 5.874249 8.214213 7.955350 12.694027 9.079882 31 C 4.527851 6.848393 6.598219 11.451260 7.747270 32 H 6.812282 8.021630 7.119112 8.895585 7.198805 33 H 5.697807 7.609273 7.193399 11.234589 8.049571 34 H 2.452963 4.195319 3.175501 7.072021 3.772303 35 H 2.120072 4.267332 4.329079 9.789968 5.699022 36 H 3.489742 1.079781 2.208815 6.611354 2.940092 37 H 4.822908 2.753377 2.729216 4.584736 2.161160 38 H 6.859499 5.076976 4.648580 2.675374 3.403664 39 H 6.179829 5.875722 4.633365 2.675777 3.403968 40 H 3.778567 4.023135 2.686532 4.593597 2.150956 41 H 4.904170 7.143610 6.283605 9.740566 6.905648 42 H 7.650990 10.059317 9.629238 13.898437 10.611200 43 H 6.517846 8.773282 8.654867 13.585753 9.854470 44 H 3.356351 5.095705 4.951076 9.787501 6.059170 45 H 2.579576 3.931046 3.508894 8.029431 4.423004 46 H 2.771815 4.805965 4.202680 8.591079 5.103275 47 H 2.697381 4.501073 4.416845 9.468862 5.611937 48 H 3.440398 5.716570 5.412688 10.250140 6.538784 21 22 23 24 25 21 C 0.000000 22 C 1.385579 0.000000 23 C 2.407628 1.399702 0.000000 24 C 2.789248 2.426720 1.399139 0.000000 25 C 2.414422 2.789168 2.407561 1.386111 0.000000 26 C 8.006004 9.042523 8.998019 7.904553 6.702379 27 C 8.679137 9.581368 9.337735 8.131756 7.056580 28 C 10.062344 10.964683 10.698277 9.472164 8.421406 29 C 10.818482 11.820501 11.680974 10.510345 9.378098 30 C 10.293873 11.396427 11.419495 10.342979 9.121115 31 C 8.937370 10.064355 10.147597 9.121709 7.867437 32 H 7.957552 8.391009 8.114575 7.365081 6.876955 33 H 9.047070 10.005299 10.067213 9.182071 8.134688 34 H 5.091877 5.978487 5.818280 4.709001 3.526557 35 H 6.793334 8.061394 8.385619 7.534568 6.162331 36 H 2.942497 4.261850 5.272380 5.281582 4.281421 37 H 1.084403 2.133387 3.385693 3.873415 3.402009 38 H 2.146833 1.083869 2.157599 3.408502 3.873012 39 H 3.873231 3.408617 2.157029 1.083990 2.147631 40 H 3.395724 3.872722 3.390739 2.142429 1.083571 41 H 8.239341 9.026651 8.651078 7.392340 6.418995 42 H 11.896485 12.887361 12.719833 11.529562 10.419243 43 H 11.021449 12.176173 12.282603 11.252438 9.997840 44 H 6.996718 8.148949 8.469026 7.716873 6.492751 45 H 5.341660 6.428949 6.724117 6.023408 4.850686 46 H 6.461942 7.449147 7.319655 6.160101 4.928589 47 H 6.817110 7.974746 8.117837 7.145537 5.829147 48 H 7.844345 8.946533 8.938490 7.825186 6.543066 26 27 28 29 30 26 C 0.000000 27 C 1.393752 0.000000 28 C 2.405804 1.385317 0.000000 29 C 2.825211 2.428904 1.384947 0.000000 30 C 2.443019 2.785970 2.380739 1.390396 0.000000 31 C 1.394885 2.378965 2.720508 2.394064 1.384306 32 H 5.559765 5.492776 6.270211 7.037520 7.090979 33 H 3.049439 3.543105 3.917807 3.899219 3.445433 34 H 3.196720 3.609158 4.993512 5.876970 5.634884 35 H 2.758505 4.040225 4.998773 5.055823 4.099567 36 H 7.296881 8.316222 9.605059 10.031309 9.209532 37 H 8.304826 9.118662 10.487484 11.129241 10.480305 38 H 10.013959 10.597621 11.981815 12.807497 12.337698 39 H 8.131472 8.174223 9.461586 10.592583 10.566853 40 H 5.897768 6.137155 7.480274 8.485894 8.319946 41 H 2.146024 1.081627 2.146005 3.402901 3.867491 42 H 3.908188 3.404873 2.147682 1.083159 2.162228 43 H 3.410129 3.868867 3.377272 2.162205 1.083388 44 H 2.752758 3.993015 4.928578 4.987790 4.059092 45 H 3.461302 4.469058 5.689993 6.121572 5.430939 46 H 3.332140 3.678178 4.770422 5.475880 5.248031 47 H 4.010152 4.742983 5.666721 5.989955 5.425499 48 H 2.668722 3.205925 3.956678 4.270874 3.875465 31 32 33 34 35 31 C 0.000000 32 H 6.399771 0.000000 33 H 2.983447 4.162764 0.000000 34 H 4.434704 5.025278 4.939598 0.000000 35 H 2.823917 7.125590 4.717806 3.490847 0.000000 36 H 7.846061 8.835779 8.538162 5.235564 5.212397 37 H 9.101648 8.415795 9.219084 5.622484 6.806260 38 H 10.990989 9.137855 10.837295 6.999309 8.928192 39 H 9.422054 7.412386 9.461911 4.995502 8.072047 40 H 7.124274 6.523479 7.562103 2.751697 5.623737 41 H 3.367012 5.154740 4.126152 3.169605 4.522702 42 H 3.386792 7.795934 4.661225 6.930388 6.063105 43 H 2.135606 7.883529 3.961337 6.556446 4.572256 44 H 2.821728 5.161026 2.696444 3.633548 2.562535 45 H 4.113825 4.605272 3.796835 2.539560 3.070300 46 H 4.258692 7.389748 6.179682 2.647932 3.061354 47 H 4.432658 8.586483 6.757955 3.889062 2.512558 48 H 3.076620 7.833411 5.640365 3.743057 2.474032 36 37 38 39 40 36 H 0.000000 37 H 2.336290 0.000000 38 H 4.726704 2.457367 0.000000 39 H 6.291990 4.957364 4.303501 0.000000 40 H 4.747690 4.298145 4.956575 2.472086 0.000000 41 H 8.219352 8.790369 10.065218 7.332303 5.454832 42 H 11.095230 12.212309 13.878863 11.571034 9.507343 43 H 9.719554 11.124180 13.085673 11.528713 9.238212 44 H 5.985818 7.000358 8.945311 8.241388 6.075000 45 H 4.836614 5.447716 7.241175 6.597733 4.560088 46 H 5.816819 6.899321 8.476045 6.381443 4.041389 47 H 5.393014 7.007348 8.908478 7.556691 5.158545 48 H 6.714360 8.125957 9.937000 8.086304 5.700739 41 42 43 44 45 41 H 0.000000 42 H 4.287890 0.000000 43 H 4.950472 2.518489 0.000000 44 H 4.475808 5.984740 4.538878 0.000000 45 H 4.538381 7.176738 6.087525 1.771976 0.000000 46 H 3.517836 6.435751 6.082460 4.761925 4.411189 47 H 4.911860 6.909402 6.005915 4.906835 4.853021 48 H 3.564009 5.172094 4.573607 4.424069 4.756253 46 47 48 46 H 0.000000 47 H 1.775965 0.000000 48 H 1.774638 1.771181 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2319194 0.0729763 0.0655466 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.5011687243 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4587111818 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-13308.chk" B after Tr= -0.000475 -0.000083 0.000122 Rot= 1.000000 0.000002 -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= 40494828. Iteration 1 A*A^-1 deviation from unit magnitude is 6.55D-15 for 3670. Iteration 1 A*A^-1 deviation from orthogonality is 2.12D-15 for 3053 2951. Iteration 1 A^-1*A deviation from unit magnitude is 6.77D-15 for 3670. Iteration 1 A^-1*A deviation from orthogonality is 3.61D-15 for 2408 74. Error on total polarization charges = 0.01037 SCF Done: E(RwB97XD) = -1794.99735034 A.U. after 7 cycles NFock= 7 Conv=0.34D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000008572 0.000002013 -0.000001372 2 9 0.000001002 -0.000000167 -0.000004542 3 9 0.000009567 -0.000005197 -0.000005536 4 8 0.000007964 0.000012080 -0.000014790 5 7 0.000017457 0.000029130 0.000016571 6 7 0.000005811 -0.000031423 -0.000001992 7 7 0.000015480 0.000021428 -0.000018498 8 7 -0.000008289 0.000011327 0.000003726 9 7 0.000029760 -0.000006219 0.000005919 10 6 -0.000031043 0.000006712 0.000000875 11 6 0.000008589 -0.000021280 0.000001629 12 6 0.000000875 -0.000002319 0.000010072 13 6 -0.000006483 0.000009300 -0.000015041 14 6 -0.000015302 -0.000001424 -0.000015483 15 6 0.000001136 -0.000004319 0.000002486 16 6 -0.000000277 0.000015205 -0.000004547 17 6 0.000004011 0.000009681 -0.000018564 18 6 0.000004130 -0.000016705 0.000012697 19 6 -0.000041669 -0.000002344 -0.000000981 20 6 -0.000001197 0.000002345 0.000002801 21 6 -0.000004466 0.000000468 -0.000016016 22 6 0.000016644 -0.000009467 0.000013731 23 6 0.000007174 0.000001201 -0.000004589 24 6 0.000007365 -0.000008882 0.000001867 25 6 -0.000005363 0.000003116 -0.000001319 26 6 -0.000007408 -0.000000727 -0.000003900 27 6 -0.000008138 0.000002730 -0.000001558 28 6 -0.000009308 0.000006797 0.000014019 29 6 -0.000005975 -0.000005898 0.000000278 30 6 -0.000001641 0.000004528 -0.000002622 31 6 -0.000000404 0.000000325 0.000006860 32 1 0.000000346 -0.000003492 -0.000002718 33 1 0.000006635 0.000000746 0.000006224 34 1 0.000005069 -0.000016814 0.000022307 35 1 0.000002676 -0.000001598 0.000005354 36 1 0.000004023 0.000002568 0.000000055 37 1 0.000004280 -0.000001798 -0.000001918 38 1 0.000004648 -0.000000211 -0.000005079 39 1 -0.000005322 -0.000000181 0.000002268 40 1 -0.000004555 -0.000001118 0.000002215 41 1 0.000003149 -0.000004995 0.000000185 42 1 -0.000000953 0.000002341 -0.000000900 43 1 0.000001634 0.000002725 0.000003230 44 1 0.000006422 -0.000005601 -0.000001015 45 1 -0.000001807 0.000005867 0.000003471 46 1 -0.000002399 -0.000005202 -0.000003703 47 1 -0.000002092 0.000001864 -0.000000797 48 1 -0.000003184 0.000002887 0.000008638 ------------------------------------------------------------------- Cartesian Forces: Max 0.000041669 RMS 0.000009829 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000026446 RMS 0.000006403 Search for a local minimum. Step number 206 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 DE= 1.84D-09 DEPred=-2.92D-08 R=-6.29D-02 Trust test=-6.29D-02 RLast= 2.11D-03 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 ITU= -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 0 -1 -1 0 0 ITU= 0 -1 0 0 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 ITU= -1 0 0 0 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 -1 ITU= 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 Eigenvalues --- 0.00053 0.00167 0.00310 0.00383 0.00549 Eigenvalues --- 0.00727 0.00844 0.01103 0.01247 0.01324 Eigenvalues --- 0.01504 0.01535 0.01657 0.01775 0.01837 Eigenvalues --- 0.01900 0.01983 0.02015 0.02133 0.02179 Eigenvalues --- 0.02183 0.02204 0.02241 0.02301 0.02318 Eigenvalues --- 0.02388 0.02569 0.02583 0.02655 0.02894 Eigenvalues --- 0.02985 0.03304 0.03765 0.04259 0.04305 Eigenvalues --- 0.04758 0.04862 0.05018 0.05290 0.05419 Eigenvalues --- 0.05517 0.05571 0.06232 0.06624 0.06744 Eigenvalues --- 0.07451 0.07665 0.08080 0.08652 0.10216 Eigenvalues --- 0.11129 0.12510 0.13012 0.13340 0.13586 Eigenvalues --- 0.13757 0.14323 0.14471 0.15256 0.15352 Eigenvalues --- 0.15581 0.15842 0.15908 0.16291 0.16399 Eigenvalues --- 0.17149 0.17796 0.18217 0.18933 0.19286 Eigenvalues --- 0.19590 0.20111 0.21226 0.21488 0.21688 Eigenvalues --- 0.21986 0.22200 0.22645 0.23122 0.23445 Eigenvalues --- 0.23853 0.24569 0.24803 0.25778 0.26588 Eigenvalues --- 0.27328 0.27806 0.28023 0.29204 0.29951 Eigenvalues --- 0.30890 0.31543 0.32886 0.33110 0.33781 Eigenvalues --- 0.33965 0.34248 0.34356 0.34616 0.34856 Eigenvalues --- 0.35063 0.35334 0.35420 0.35521 0.35560 Eigenvalues --- 0.35623 0.35661 0.35958 0.36230 0.36550 Eigenvalues --- 0.36852 0.37538 0.38020 0.38531 0.38752 Eigenvalues --- 0.40281 0.41662 0.42419 0.42687 0.43959 Eigenvalues --- 0.45122 0.45465 0.45958 0.46862 0.47594 Eigenvalues --- 0.48470 0.48738 0.49115 0.49256 0.50504 Eigenvalues --- 0.51057 0.51297 0.53525 0.54106 0.58275 Eigenvalues --- 0.59806 0.64661 1.25899 En-DIIS/RFO-DIIS IScMMF= 0 using points: 206 205 204 203 202 RFO step: Lambda=-2.01107465D-08. DidBck=T Rises=F RFO-DIIS coefs: 0.02568 0.02622 0.63336 0.12366 0.19107 Iteration 1 RMS(Cart)= 0.00041596 RMS(Int)= 0.00000006 Iteration 2 RMS(Cart)= 0.00000011 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27538 0.00000 0.00000 0.00001 0.00001 3.27540 R2 3.24658 0.00000 -0.00001 0.00000 -0.00001 3.24657 R3 2.55987 0.00000 -0.00001 0.00000 -0.00001 2.55986 R4 2.54143 0.00001 0.00003 0.00000 0.00003 2.54146 R5 2.65404 0.00002 0.00003 0.00000 0.00003 2.65407 R6 1.84105 0.00003 0.00005 0.00000 0.00005 1.84110 R7 2.55559 -0.00001 -0.00001 0.00000 -0.00001 2.55558 R8 2.54015 0.00000 -0.00002 0.00000 -0.00002 2.54013 R9 2.73565 0.00001 0.00003 0.00000 0.00002 2.73568 R10 2.49454 0.00000 0.00000 0.00000 0.00000 2.49454 R11 2.56895 0.00001 0.00002 0.00000 0.00002 2.56897 R12 2.49729 0.00000 0.00001 0.00000 0.00001 2.49730 R13 2.46222 0.00001 0.00001 -0.00001 0.00000 2.46222 R14 2.60714 0.00000 0.00001 0.00000 0.00001 2.60716 R15 2.19179 0.00003 0.00002 0.00000 0.00002 2.19181 R16 2.04249 0.00000 0.00000 0.00000 0.00000 2.04249 R17 2.04182 -0.00001 -0.00002 0.00000 -0.00002 2.04181 R18 2.93576 0.00001 0.00003 0.00000 0.00003 2.93579 R19 2.06051 -0.00001 -0.00002 0.00000 -0.00002 2.06050 R20 2.06039 0.00000 0.00000 0.00000 0.00000 2.06040 R21 2.95520 0.00001 0.00003 -0.00001 0.00002 2.95522 R22 2.88415 0.00000 -0.00001 0.00000 -0.00002 2.88413 R23 2.90170 0.00001 0.00000 0.00000 0.00000 2.90171 R24 2.84685 -0.00001 -0.00002 0.00000 -0.00002 2.84684 R25 2.06381 -0.00001 -0.00002 0.00000 -0.00002 2.06379 R26 2.06364 0.00000 0.00000 0.00000 0.00000 2.06364 R27 2.06424 0.00000 0.00000 0.00000 0.00000 2.06424 R28 2.06412 -0.00001 -0.00002 0.00000 -0.00002 2.06410 R29 2.58136 0.00000 -0.00001 0.00000 0.00000 2.58135 R30 2.04049 0.00000 0.00000 0.00000 0.00000 2.04049 R31 2.78672 0.00001 0.00002 0.00000 0.00002 2.78674 R32 2.71259 0.00000 0.00000 0.00000 0.00000 2.71258 R33 2.64611 0.00000 -0.00002 0.00000 -0.00002 2.64609 R34 2.64535 0.00000 0.00000 0.00000 0.00000 2.64535 R35 2.61836 0.00002 0.00004 0.00000 0.00004 2.61840 R36 2.04922 0.00000 -0.00001 0.00000 -0.00001 2.04922 R37 2.64505 -0.00001 -0.00002 0.00000 -0.00002 2.64503 R38 2.04822 -0.00001 -0.00001 0.00000 -0.00001 2.04820 R39 2.64399 0.00000 0.00001 0.00000 0.00001 2.64400 R40 2.61937 0.00001 0.00002 0.00000 0.00002 2.61939 R41 2.04844 -0.00001 -0.00002 0.00000 -0.00002 2.04843 R42 2.04765 0.00000 -0.00001 0.00000 -0.00001 2.04765 R43 2.63381 -0.00001 -0.00001 0.00000 -0.00001 2.63380 R44 2.63595 0.00000 0.00000 0.00000 -0.00001 2.63594 R45 2.61787 -0.00001 -0.00002 0.00000 -0.00002 2.61785 R46 2.04398 0.00001 0.00001 0.00000 0.00001 2.04399 R47 2.61717 0.00000 0.00000 0.00000 0.00000 2.61717 R48 2.62747 0.00000 0.00000 0.00000 0.00000 2.62746 R49 2.04687 0.00000 0.00000 0.00000 0.00000 2.04688 R50 2.61596 0.00000 0.00001 0.00000 0.00001 2.61597 R51 2.04731 0.00000 -0.00001 0.00000 0.00000 2.04730 A1 1.56335 -0.00001 -0.00002 -0.00001 -0.00003 1.56332 A2 1.86056 0.00002 0.00008 0.00000 0.00008 1.86064 A3 1.91278 0.00001 0.00002 0.00000 0.00002 1.91279 A4 2.11297 0.00000 0.00001 0.00000 0.00001 2.11298 A5 2.25556 0.00000 -0.00003 0.00000 -0.00003 2.25553 A6 1.78842 -0.00002 -0.00005 0.00000 -0.00005 1.78838 A7 1.78578 -0.00002 -0.00007 0.00000 -0.00007 1.78572 A8 1.95764 0.00001 0.00002 0.00000 0.00002 1.95766 A9 2.00887 0.00002 0.00006 0.00000 0.00006 2.00893 A10 2.12280 -0.00001 -0.00003 0.00000 -0.00003 2.12277 A11 2.15149 -0.00001 -0.00003 0.00000 -0.00003 2.15146 A12 1.92890 0.00001 0.00003 0.00000 0.00003 1.92894 A13 2.14438 0.00000 -0.00001 0.00000 -0.00001 2.14437 A14 2.20988 -0.00001 -0.00002 0.00000 -0.00003 2.20985 A15 1.95445 0.00001 0.00003 0.00001 0.00004 1.95450 A16 1.90067 0.00000 -0.00003 -0.00001 -0.00003 1.90064 A17 1.86027 -0.00001 0.00001 0.00000 0.00001 1.86028 A18 1.93140 -0.00001 -0.00007 0.00000 -0.00007 1.93134 A19 1.91780 0.00000 0.00008 0.00000 0.00008 1.91787 A20 1.89712 0.00000 -0.00003 0.00000 -0.00003 1.89709 A21 1.91357 -0.00001 -0.00002 -0.00001 -0.00003 1.91354 A22 1.92944 0.00001 0.00002 -0.00001 0.00001 1.92945 A23 1.86963 0.00000 0.00001 0.00001 0.00001 1.86964 A24 1.91499 0.00000 0.00001 0.00000 0.00001 1.91501 A25 1.90807 0.00001 0.00002 0.00000 0.00003 1.90809 A26 1.92757 -0.00001 -0.00003 0.00000 -0.00003 1.92754 A27 1.94408 0.00001 0.00005 0.00000 0.00005 1.94412 A28 1.92668 0.00000 -0.00005 0.00001 -0.00005 1.92663 A29 1.88489 0.00000 0.00001 0.00000 0.00001 1.88490 A30 1.91484 0.00000 0.00000 -0.00001 -0.00001 1.91483 A31 1.90221 0.00000 0.00001 0.00000 0.00001 1.90222 A32 1.88995 0.00000 -0.00001 0.00000 -0.00001 1.88994 A33 1.92276 0.00001 0.00009 0.00000 0.00009 1.92285 A34 1.92532 0.00000 -0.00001 0.00000 -0.00001 1.92531 A35 1.92883 -0.00001 -0.00006 0.00001 -0.00005 1.92877 A36 1.89867 0.00000 0.00000 0.00000 -0.00001 1.89867 A37 1.89667 0.00000 0.00000 0.00000 0.00000 1.89667 A38 1.89085 0.00000 -0.00002 0.00000 -0.00002 1.89083 A39 1.98477 0.00000 0.00000 0.00001 0.00001 1.98478 A40 2.14637 0.00000 0.00002 -0.00001 0.00001 2.14638 A41 2.15195 0.00000 -0.00002 0.00000 -0.00002 2.15193 A42 1.92590 0.00002 0.00005 0.00000 0.00006 1.92595 A43 2.10972 -0.00001 0.00000 0.00000 0.00001 2.10973 A44 2.24735 -0.00001 -0.00006 -0.00001 -0.00006 2.24729 A45 1.99300 -0.00002 -0.00005 0.00000 -0.00005 1.99295 A46 2.08173 0.00001 0.00002 0.00001 0.00003 2.08175 A47 2.20841 0.00001 0.00003 -0.00001 0.00002 2.20844 A48 2.11334 0.00001 0.00003 0.00000 0.00003 2.11336 A49 2.09043 0.00001 0.00000 0.00000 0.00000 2.09043 A50 2.07942 -0.00001 -0.00003 0.00000 -0.00003 2.07939 A51 2.10629 0.00001 0.00002 0.00000 0.00002 2.10630 A52 2.10030 0.00000 -0.00001 0.00000 -0.00001 2.10029 A53 2.07645 0.00000 -0.00001 0.00000 0.00000 2.07645 A54 2.08794 0.00000 0.00000 0.00000 0.00000 2.08794 A55 2.09921 0.00000 0.00001 0.00000 0.00000 2.09921 A56 2.09599 0.00000 -0.00001 0.00000 0.00000 2.09599 A57 2.09184 0.00000 0.00001 0.00000 0.00001 2.09185 A58 2.09286 0.00001 0.00000 0.00000 0.00000 2.09286 A59 2.09848 0.00000 -0.00001 0.00000 -0.00001 2.09847 A60 2.08788 0.00000 0.00000 0.00000 0.00000 2.08789 A61 2.09573 0.00000 -0.00001 0.00000 -0.00001 2.09572 A62 2.09957 0.00000 0.00001 0.00000 0.00001 2.09958 A63 2.10631 0.00000 0.00002 0.00000 0.00002 2.10633 A64 2.08529 -0.00001 -0.00003 0.00000 -0.00003 2.08526 A65 2.09156 0.00000 0.00001 0.00001 0.00002 2.09158 A66 2.09927 -0.00001 -0.00003 0.00000 -0.00003 2.09924 A67 2.13973 0.00001 0.00003 0.00000 0.00003 2.13976 A68 2.04377 0.00000 0.00000 0.00000 0.00000 2.04377 A69 2.09304 0.00000 0.00000 0.00000 0.00000 2.09304 A70 2.08883 0.00000 0.00001 0.00000 0.00001 2.08884 A71 2.10131 0.00000 -0.00001 0.00000 -0.00001 2.10130 A72 2.06892 0.00000 -0.00002 0.00000 -0.00001 2.06891 A73 2.07603 0.00000 0.00001 0.00000 0.00001 2.07603 A74 2.13824 0.00000 0.00001 0.00000 0.00001 2.13824 A75 2.06201 0.00000 0.00000 0.00000 -0.00001 2.06201 A76 2.10254 0.00000 0.00001 0.00000 0.00001 2.10255 A77 2.11863 0.00000 0.00000 0.00000 0.00000 2.11863 A78 2.08163 0.00000 0.00000 0.00000 0.00000 2.08163 A79 2.11827 0.00000 0.00001 0.00000 0.00001 2.11828 A80 2.08328 0.00000 -0.00001 0.00000 -0.00001 2.08327 A81 2.08375 0.00000 0.00002 0.00000 0.00002 2.08377 A82 2.05171 0.00000 -0.00001 -0.00001 -0.00002 2.05169 A83 2.14768 0.00000 0.00000 0.00000 0.00000 2.14768 A84 3.14119 0.00003 0.00028 0.00003 0.00031 3.14150 A85 3.14221 -0.00002 -0.00032 0.00000 -0.00032 3.14189 D1 0.00026 0.00000 0.00000 0.00000 0.00000 0.00026 D2 3.12775 0.00000 -0.00012 0.00000 -0.00012 3.12763 D3 0.00812 0.00000 -0.00005 0.00000 -0.00005 0.00807 D4 -3.11307 0.00000 -0.00001 -0.00002 -0.00003 -3.11310 D5 1.26427 0.00000 0.00009 -0.00002 0.00007 1.26434 D6 -0.84917 0.00000 0.00008 -0.00001 0.00007 -0.84910 D7 -2.95022 0.00000 0.00011 -0.00001 0.00009 -2.95013 D8 0.00492 0.00001 0.00015 0.00000 0.00015 0.00507 D9 3.08660 0.00001 0.00010 -0.00002 0.00008 3.08668 D10 -0.00595 -0.00001 -0.00013 -0.00001 -0.00014 -0.00609 D11 -3.14016 0.00000 0.00001 0.00000 0.00001 -3.14015 D12 -3.08128 0.00000 -0.00007 0.00002 -0.00005 -3.08133 D13 0.06770 0.00000 0.00006 0.00002 0.00009 0.06779 D14 -1.58287 0.00000 0.00021 0.00005 0.00025 -1.58262 D15 2.55860 0.00000 0.00029 0.00004 0.00033 2.55894 D16 0.51486 0.00001 0.00033 0.00005 0.00038 0.51523 D17 1.48583 0.00000 0.00014 0.00002 0.00016 1.48599 D18 -0.65588 0.00000 0.00022 0.00002 0.00024 -0.65564 D19 -2.69962 0.00000 0.00026 0.00002 0.00028 -2.69934 D20 -0.00248 -0.00001 -0.00014 0.00000 -0.00013 -0.00261 D21 3.13201 0.00000 -0.00001 -0.00001 -0.00001 3.13200 D22 -0.00092 0.00000 0.00006 -0.00001 0.00005 -0.00086 D23 -3.13528 0.00000 -0.00007 0.00000 -0.00006 -3.13534 D24 0.00407 0.00000 0.00004 0.00001 0.00005 0.00413 D25 3.13794 0.00000 -0.00010 0.00000 -0.00010 3.13784 D26 -0.00858 0.00000 0.00005 0.00000 0.00005 -0.00853 D27 -3.13601 0.00001 0.00016 0.00000 0.00016 -3.13585 D28 0.01524 0.00000 -0.00009 0.00000 -0.00009 0.01516 D29 -3.13621 0.00000 -0.00008 0.00000 -0.00008 -3.13629 D30 0.95280 0.00000 -0.00014 0.00002 -0.00011 0.95269 D31 3.07493 0.00000 -0.00013 0.00001 -0.00011 3.07482 D32 -1.09193 0.00000 -0.00015 0.00002 -0.00013 -1.09206 D33 3.07696 0.00000 -0.00020 0.00002 -0.00017 3.07679 D34 -1.08410 0.00000 -0.00018 0.00001 -0.00017 -1.08427 D35 1.03223 0.00000 -0.00020 0.00001 -0.00019 1.03204 D36 -1.11105 0.00000 -0.00022 0.00002 -0.00020 -1.11125 D37 1.01108 0.00000 -0.00021 0.00001 -0.00020 1.01088 D38 3.12741 0.00000 -0.00023 0.00001 -0.00022 3.12719 D39 -1.04241 0.00000 0.00011 0.00003 0.00014 -1.04228 D40 1.08939 0.00000 0.00010 0.00003 0.00012 1.08951 D41 -3.13064 0.00000 0.00006 0.00003 0.00009 -3.13055 D42 3.12819 0.00001 0.00012 0.00004 0.00016 3.12834 D43 -1.02320 0.00001 0.00011 0.00004 0.00014 -1.02306 D44 1.03996 0.00000 0.00007 0.00004 0.00011 1.04007 D45 1.02363 0.00000 0.00010 0.00004 0.00014 1.02377 D46 -3.12775 0.00000 0.00009 0.00003 0.00013 -3.12762 D47 -1.06459 0.00000 0.00006 0.00003 0.00009 -1.06450 D48 -0.02881 0.00000 0.00001 0.00001 0.00001 -0.02879 D49 -3.13849 0.00000 -0.00001 0.00001 -0.00001 -3.13850 D50 2.04345 0.00000 0.00000 0.00001 0.00000 2.04345 D51 -1.06623 0.00000 -0.00002 0.00001 -0.00002 -1.06625 D52 -2.13105 0.00000 0.00000 0.00001 0.00001 -2.13104 D53 1.04245 0.00000 -0.00002 0.00001 -0.00001 1.04245 D54 1.00696 0.00000 0.00008 0.00004 0.00011 1.00707 D55 3.10339 0.00000 0.00012 0.00003 0.00015 3.10354 D56 -1.08922 0.00000 0.00005 0.00004 0.00009 -1.08913 D57 -1.13167 0.00000 0.00012 0.00003 0.00015 -1.13152 D58 0.96476 0.00000 0.00016 0.00003 0.00019 0.96495 D59 3.05534 0.00000 0.00009 0.00003 0.00012 3.05546 D60 3.08488 0.00000 0.00012 0.00004 0.00016 3.08504 D61 -1.10188 0.00000 0.00016 0.00004 0.00020 -1.10168 D62 0.98870 0.00000 0.00010 0.00004 0.00013 0.98883 D63 2.36987 0.00000 -0.00021 0.00000 -0.00022 2.36965 D64 -0.78717 -0.00001 -0.00034 -0.00001 -0.00034 -0.78752 D65 -1.76440 0.00000 -0.00019 0.00000 -0.00020 -1.76459 D66 1.36175 0.00000 -0.00032 -0.00001 -0.00032 1.36142 D67 0.30982 0.00000 -0.00019 -0.00001 -0.00019 0.30962 D68 -2.84723 0.00000 -0.00031 -0.00001 -0.00032 -2.84755 D69 -0.01475 0.00000 0.00008 0.00000 0.00008 -0.01466 D70 3.13755 0.00000 0.00008 0.00000 0.00008 3.13763 D71 3.10438 0.00000 0.00005 0.00002 0.00007 3.10445 D72 -0.02651 0.00000 0.00004 0.00002 0.00006 -0.02644 D73 2.83242 0.00000 -0.00044 0.00004 -0.00040 2.83202 D74 -0.30693 0.00000 -0.00047 0.00004 -0.00043 -0.30735 D75 -0.32037 0.00000 -0.00043 0.00004 -0.00039 -0.32076 D76 2.82347 0.00000 -0.00046 0.00004 -0.00042 2.82305 D77 3.13255 0.00000 0.00004 -0.00001 0.00003 3.13259 D78 -0.02753 0.00000 -0.00001 -0.00002 -0.00002 -0.02755 D79 -0.01127 0.00000 0.00007 -0.00001 0.00006 -0.01121 D80 3.11183 0.00000 0.00002 -0.00002 0.00000 3.11184 D81 -3.13625 0.00000 0.00002 0.00001 0.00002 -3.13623 D82 -0.00115 0.00000 -0.00002 0.00002 0.00000 -0.00114 D83 0.00754 0.00000 -0.00001 0.00001 0.00000 0.00754 D84 -3.14054 0.00000 -0.00005 0.00002 -0.00002 -3.14056 D85 0.00734 0.00000 -0.00006 0.00000 -0.00006 0.00728 D86 3.13930 0.00000 -0.00009 -0.00001 -0.00010 3.13921 D87 -3.11602 0.00000 -0.00002 0.00001 -0.00001 -3.11602 D88 0.01595 0.00000 -0.00005 0.00001 -0.00004 0.01591 D89 3.13806 0.00000 -0.00007 -0.00001 -0.00008 3.13798 D90 0.00040 0.00000 0.00000 0.00000 0.00001 0.00041 D91 0.00608 0.00000 -0.00004 -0.00001 -0.00005 0.00603 D92 -3.13158 0.00000 0.00003 0.00001 0.00004 -3.13154 D93 3.14146 0.00000 0.00012 0.00001 0.00014 -3.14159 D94 0.00308 0.00000 0.00008 0.00001 0.00009 0.00317 D95 -0.00407 0.00000 0.00005 0.00000 0.00005 -0.00402 D96 3.14074 0.00000 0.00001 -0.00001 0.00000 3.14074 D97 0.00003 0.00000 -0.00005 0.00000 -0.00005 -0.00002 D98 -3.13505 0.00000 -0.00001 -0.00001 -0.00003 -3.13508 D99 3.13841 0.00000 -0.00001 0.00001 0.00000 3.13841 D100 0.00333 0.00000 0.00003 -0.00001 0.00002 0.00335 D101 -3.10965 0.00000 0.00000 -0.00001 -0.00001 -3.10965 D102 0.02719 0.00000 0.00001 -0.00001 0.00001 0.02720 D103 0.00175 0.00000 0.00002 -0.00001 0.00001 0.00176 D104 3.13858 0.00000 0.00003 0.00000 0.00002 3.13861 D105 -0.02213 0.00000 -0.00002 0.00000 -0.00003 -0.02215 D106 3.10870 0.00000 0.00001 0.00001 0.00002 3.10872 D107 -3.13276 0.00000 -0.00004 -0.00001 -0.00005 -3.13281 D108 -0.00194 0.00000 -0.00001 0.00000 0.00000 -0.00194 D109 3.13917 0.00000 -0.00001 0.00001 0.00000 3.13917 D110 -0.00038 0.00000 -0.00005 0.00000 -0.00005 -0.00043 D111 0.00237 0.00000 -0.00002 0.00001 -0.00001 0.00236 D112 -3.13718 0.00000 -0.00006 0.00000 -0.00006 -3.13725 D113 -3.14045 0.00000 0.00003 -0.00001 0.00002 -3.14043 D114 0.00067 0.00000 -0.00005 0.00000 -0.00005 0.00062 D115 -0.00091 0.00000 0.00007 0.00000 0.00007 -0.00083 D116 3.14022 0.00000 0.00000 0.00001 0.00000 3.14022 D117 0.00075 0.00000 -0.00006 0.00000 -0.00006 0.00069 D118 3.14123 0.00000 -0.00008 0.00001 -0.00007 3.14117 D119 -3.14037 0.00000 0.00002 -0.00001 0.00001 -3.14036 D120 0.00012 0.00000 0.00000 0.00000 0.00000 0.00012 D121 3.13170 0.00000 0.00006 0.00001 0.00007 3.13177 D122 0.00069 0.00000 0.00003 0.00000 0.00002 0.00072 D123 -0.00880 0.00000 0.00008 0.00000 0.00008 -0.00873 D124 -3.13982 0.00000 0.00004 -0.00001 0.00003 -3.13978 Item Value Threshold Converged? Maximum Force 0.000026 0.000002 NO RMS Force 0.000006 0.000001 NO Maximum Displacement 0.002679 0.000006 NO RMS Displacement 0.000416 0.000004 NO Predicted change in Energy=-3.069402D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992891 7.927721 6.677244 2 9 0 -2.007001 10.812349 2.835687 3 9 0 2.412000 9.469437 -0.000150 4 8 0 1.072999 8.393398 4.471192 5 7 0 1.117270 11.169684 5.084418 6 7 0 2.151835 10.906516 5.914652 7 7 0 2.699600 12.550923 4.462354 8 7 0 -0.511385 7.358159 6.486220 9 7 0 3.789774 4.281883 11.978616 10 6 0 3.071538 11.759338 5.503090 11 6 0 1.464013 12.145365 4.227312 12 6 0 -0.104852 10.396106 5.145321 13 6 0 -0.064465 9.169001 4.193424 14 6 0 -1.365183 8.319433 4.372155 15 6 0 -1.373754 7.104225 3.433534 16 6 0 -1.499376 7.859299 5.800354 17 6 0 -2.209261 7.235687 8.040539 18 6 0 -0.890949 7.007101 7.765328 19 6 0 2.997829 4.744237 11.268459 20 6 0 0.109676 6.428972 8.681401 21 6 0 -0.108424 6.398424 10.064223 22 6 0 0.832791 5.843579 10.916368 23 6 0 2.017495 5.316166 10.389639 24 6 0 2.251285 5.348948 9.010557 25 6 0 1.300610 5.902621 8.167356 26 6 0 0.062466 9.652379 2.751352 27 6 0 1.187975 9.325446 1.997111 28 6 0 1.313241 9.799683 0.701547 29 6 0 0.352927 10.600294 0.105809 30 6 0 -0.775599 10.932608 0.846884 31 6 0 -0.899255 10.457759 2.141311 32 1 0 4.042639 11.816664 5.974136 33 1 0 0.794491 12.524794 3.468889 34 1 0 0.904697 7.946491 5.320394 35 1 0 -2.219779 8.957028 4.135836 36 1 0 -2.757778 7.022095 8.945762 37 1 0 -1.011609 6.825531 10.485835 38 1 0 0.658188 5.825404 11.985919 39 1 0 3.170017 4.940476 8.605465 40 1 0 1.475448 5.924316 7.098206 41 1 0 1.961284 8.705411 2.430102 42 1 0 0.485422 10.953840 -0.909419 43 1 0 -1.558927 11.555894 0.432591 44 1 0 -0.946196 11.045127 4.900750 45 1 0 -0.210213 10.061387 6.177623 46 1 0 -0.494597 6.482291 3.614682 47 1 0 -2.270377 6.502888 3.599925 48 1 0 -1.365001 7.426627 2.389959 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.904144 0.000000 3 F 8.727963 5.419682 0.000000 4 O 4.649192 4.244125 4.789957 0.000000 5 N 5.471822 3.865947 5.515433 2.843549 0.000000 6 N 5.993578 5.175404 6.092435 3.092447 1.352357 7 N 7.660561 5.274540 5.430673 4.464406 2.190560 8 N 2.553187 5.243537 7.421366 2.764476 4.375532 9 N 9.348862 12.642893 13.126302 8.980358 10.105149 10 C 7.268922 5.814067 5.997023 4.048274 2.083780 11 C 6.607169 3.970074 5.092220 3.780162 1.344178 12 C 4.096399 3.020901 5.802511 2.419220 1.447658 13 C 4.035570 2.884006 4.879468 1.404471 2.488593 14 C 2.848914 2.997882 5.891237 2.441313 3.846274 15 C 3.717715 3.809017 5.631727 2.953861 5.045649 16 C 1.733265 4.215144 7.178946 2.944324 4.279959 17 C 1.718010 6.318536 9.539307 4.985355 5.939763 18 C 2.539611 6.326677 8.790633 4.078019 5.342969 19 C 8.191614 11.531780 12.233244 7.951364 9.114013 20 C 3.986077 7.607016 9.482323 4.744768 6.035551 21 C 4.704309 8.679808 10.820133 6.054559 7.004691 22 C 6.078623 9.902045 11.610819 6.935385 7.903161 23 C 6.760626 10.171863 11.196117 6.737170 7.951066 24 C 6.292520 9.279590 9.909446 5.591322 7.112069 25 C 4.975501 7.966957 8.981398 4.462892 6.105740 26 C 5.265196 2.373886 3.622781 2.358826 2.976244 27 C 6.429380 3.622425 2.346918 2.646320 3.596899 28 C 7.599736 4.074807 1.344884 4.030580 4.596180 29 C 7.843527 3.614756 2.351562 4.944235 5.069021 30 C 6.923788 2.342254 3.608202 4.795885 4.647134 31 C 5.599920 1.354620 4.065347 3.685066 3.638006 32 H 8.069506 6.888879 6.622730 4.774553 3.125375 33 H 6.765419 3.343916 4.897527 4.260354 2.133178 34 H 4.127056 4.781726 5.735811 0.974267 3.238803 35 H 2.848848 2.275495 6.230756 3.357459 4.114797 36 H 2.453897 7.229296 10.618166 6.047901 6.865018 37 H 4.432343 8.683909 11.343157 6.555892 7.251143 38 H 6.777325 10.756375 12.649929 7.952219 8.740869 39 H 7.114991 9.724749 9.754111 5.780343 7.444096 40 H 4.914967 7.361344 7.989473 3.627607 5.630054 41 H 6.571672 4.511206 2.587085 2.247765 3.718924 42 H 8.877698 4.500890 2.596522 5.987661 6.030913 43 H 7.363123 2.555093 4.506532 5.765302 5.380584 44 H 4.130752 2.333234 6.146471 3.360556 2.075365 45 H 3.541956 3.867936 6.737306 2.709378 2.045881 46 H 4.208329 4.652269 5.517098 2.615969 5.170096 47 H 3.467286 4.384619 6.609510 3.938438 5.954734 48 H 4.613235 3.474759 4.914411 3.348137 5.237581 6 7 8 9 10 6 N 0.000000 7 N 2.261258 0.000000 8 N 4.473283 6.432048 0.000000 9 N 9.129089 11.227631 7.624294 0.000000 10 C 1.320054 1.359439 5.759709 9.917693 0.000000 11 C 2.203398 1.321513 5.649973 11.283892 2.088244 12 C 2.438242 3.602031 3.345504 9.962216 3.475032 13 C 3.300540 4.376045 2.955638 9.967361 4.273123 14 C 4.630519 5.868228 2.474325 10.036614 5.726818 15 C 5.748316 6.878750 3.182303 10.375261 6.761195 16 C 4.757093 6.436845 1.302950 8.885040 6.015972 17 C 6.083875 8.071682 2.305145 7.760273 7.401953 18 C 5.281001 7.384825 1.379648 6.862054 6.588079 19 C 8.206865 10.361291 6.482051 1.159858 9.080560 20 C 5.645681 7.873141 2.463316 5.387461 6.876561 21 C 6.530743 8.781753 3.726336 4.831210 7.723697 22 C 7.238119 9.493562 4.871034 3.508706 8.325369 23 C 7.162093 9.377616 5.079533 2.595296 8.154989 24 C 6.362475 8.529689 4.247536 3.509265 7.353112 25 C 5.553217 7.738483 2.868473 4.832022 6.673502 26 C 3.993093 4.275928 4.420632 11.308291 4.589755 27 C 4.333120 4.331989 5.187498 11.482043 4.665139 28 C 5.394885 4.861582 6.538558 12.796547 5.476008 29 C 6.088719 5.318958 7.208891 13.881562 6.153443 30 C 5.852591 5.269494 6.681961 13.747372 6.096244 31 C 4.873257 4.766585 5.351279 12.526013 5.363101 32 H 2.099297 2.151366 6.393718 9.637979 1.080837 33 H 3.231558 2.148742 6.124028 12.220178 3.147830 34 H 3.266534 5.015845 1.926284 8.129264 4.389348 35 H 5.106437 6.101064 3.316519 10.930733 6.141690 36 H 6.955621 8.969496 3.347920 7.718640 8.262832 37 H 6.896196 9.101401 4.065813 5.634875 8.114326 38 H 8.056610 10.295824 5.827858 3.491324 9.113885 39 H 6.623503 8.677877 4.887649 3.492276 7.492083 40 H 5.165328 7.235895 2.525458 5.645537 6.256147 41 H 4.125925 4.411703 4.937739 10.681062 4.472403 42 H 7.024750 6.025712 8.283599 14.884059 6.961113 43 H 6.651649 5.946773 7.440748 14.657098 6.869683 44 H 3.262669 3.968808 4.036893 10.875066 4.124935 45 H 2.522433 4.196063 2.737403 9.113401 3.756051 46 H 5.645107 6.910119 3.002192 9.651581 6.643089 47 H 6.656265 7.875480 3.486580 10.576425 7.732293 48 H 6.074638 6.861065 4.184818 11.331525 6.938793 11 12 13 14 15 11 C 0.000000 12 C 2.522694 0.000000 13 C 3.346062 1.553553 0.000000 14 C 4.760576 2.549273 1.563835 0.000000 15 C 5.839186 3.921327 2.560268 1.535517 0.000000 16 C 5.443022 2.968022 2.521213 1.506481 2.487520 17 C 7.220704 4.774837 4.810213 3.917144 4.683999 18 C 6.668220 4.355197 4.256217 3.668887 4.359698 19 C 10.329910 8.891742 8.888886 8.909371 9.277193 20 C 7.372264 5.318649 5.261180 4.931394 5.495146 21 C 8.340828 6.338539 6.491865 6.137537 6.787139 22 C 9.211645 7.410105 7.553904 7.334007 7.902586 23 C 9.215128 7.603487 7.587620 7.528097 7.942614 24 C 8.348085 6.779767 6.569649 6.589188 6.879323 25 C 7.383935 5.594588 5.322105 5.229816 5.568225 26 C 3.218349 2.512412 1.526217 2.538096 3.003530 27 C 3.605819 3.567764 2.533154 3.629258 3.682335 28 C 4.237449 4.702536 3.806447 4.778960 4.684997 29 C 4.539663 5.064380 4.351024 5.133804 5.126176 30 C 4.232485 4.383412 3.849072 4.427622 4.658870 31 C 3.575534 3.107886 2.562994 3.125091 3.625077 32 H 3.131893 4.461681 5.200899 6.636377 7.615711 33 H 1.080477 2.854918 3.538941 4.813019 5.838246 34 H 4.374723 2.655269 1.924544 2.488091 3.075872 35 H 4.872800 2.750077 2.166479 1.092113 2.154499 36 H 8.144641 5.732828 5.869230 4.953816 5.683918 37 H 8.578953 6.487858 6.781104 6.303478 7.067090 38 H 10.039285 8.262404 8.510279 8.263390 8.882987 39 H 8.601691 7.243014 6.914362 7.064438 7.216406 40 H 6.851540 5.129133 4.619206 4.608375 4.789567 41 H 3.912866 3.807858 2.725413 3.871166 3.833164 42 H 5.363150 6.108959 5.433879 6.185456 6.094040 43 H 4.887284 5.066484 4.698355 5.102194 5.371900 44 H 2.733706 1.090368 2.190344 2.807912 4.226847 45 H 3.309034 1.090314 2.180514 2.761897 4.198650 46 H 6.023444 4.220510 2.781793 2.169510 1.092032 47 H 6.795353 4.715390 3.510905 2.171532 1.092349 48 H 5.800489 4.242382 2.824845 2.173983 1.092277 16 17 18 19 20 16 C 0.000000 17 C 2.431308 0.000000 18 C 2.226555 1.365994 0.000000 19 C 7.734897 6.613666 5.702199 0.000000 20 C 3.596570 2.537511 1.474678 4.227603 0.000000 21 C 4.716936 3.034770 2.503549 3.719587 1.400249 22 C 5.972916 4.411625 3.775462 2.453551 2.420879 23 C 6.316443 5.202721 4.266770 1.435437 2.792166 24 C 5.538477 4.939352 3.764799 2.453797 2.421010 25 C 4.155864 3.756640 2.486852 3.720114 1.399862 26 C 3.866640 6.243128 5.748604 10.259012 6.749672 27 C 4.882223 7.240948 6.555072 10.498616 7.364239 28 C 6.137894 8.534806 7.909107 11.834484 8.745761 29 C 6.585737 8.991403 8.551403 12.879972 9.539386 30 C 5.874177 8.214091 7.955362 12.694248 9.079984 31 C 4.527774 6.848266 6.598233 11.451481 7.747376 32 H 6.812112 8.021323 7.119028 8.896106 7.198938 33 H 5.697754 7.609019 7.193403 11.234993 8.049739 34 H 2.453066 4.195375 3.175610 7.072136 3.772438 35 H 2.120050 4.267298 4.329113 9.790064 5.699087 36 H 3.489711 1.079778 2.208778 6.611396 2.940063 37 H 4.822895 2.753556 2.729228 4.584744 2.161138 38 H 6.859521 5.077124 4.648616 2.675368 3.403675 39 H 6.179919 5.875693 4.633380 2.675761 3.403979 40 H 3.778645 4.023030 2.686505 4.593609 2.150934 41 H 4.904148 7.143566 6.283639 9.740732 6.905748 42 H 7.650926 10.059211 9.629246 13.898636 10.611289 43 H 6.517763 8.773140 8.654868 13.585975 9.854563 44 H 3.356307 5.095629 4.951213 9.787965 6.059461 45 H 2.579431 3.930805 3.508970 8.029958 4.423310 46 H 2.771803 4.805818 4.202425 8.590586 5.102904 47 H 2.697440 4.501087 4.416745 9.468541 5.611730 48 H 3.440357 5.716493 5.412515 10.249744 6.538519 21 22 23 24 25 21 C 0.000000 22 C 1.385600 0.000000 23 C 2.407636 1.399690 0.000000 24 C 2.789236 2.426705 1.399142 0.000000 25 C 2.414395 2.789159 2.407571 1.386120 0.000000 26 C 8.005968 9.042557 8.998240 7.904942 6.702744 27 C 8.679079 9.581372 9.337931 8.132134 7.056935 28 C 10.062277 10.964678 10.698460 9.472520 8.421731 29 C 10.818437 11.820524 11.681180 10.510707 9.378420 30 C 10.293848 11.396475 11.419719 10.343349 9.121443 31 C 8.937346 10.064405 10.147824 9.122083 7.867776 32 H 7.957227 8.390859 8.115069 7.366149 6.877851 33 H 9.046884 10.005251 10.067614 9.182871 8.135412 34 H 5.091841 5.978489 5.818434 4.709335 3.526945 35 H 6.793383 8.061474 8.385728 7.534692 6.162442 36 H 2.942617 4.261968 5.272400 5.281509 4.281314 37 H 1.084398 2.133401 3.385691 3.873399 3.401979 38 H 2.146849 1.083862 2.157579 3.408482 3.872996 39 H 3.873211 3.408591 2.157018 1.083982 2.147637 40 H 3.395687 3.872710 3.390752 2.142443 1.083568 41 H 8.239277 9.026642 8.651264 7.392722 6.419361 42 H 11.896441 12.887384 12.720037 11.529919 10.419558 43 H 11.021424 12.176223 12.282826 11.252795 9.998151 44 H 6.996797 8.149144 8.469496 7.717568 6.493398 45 H 5.341659 6.429110 6.724648 6.024249 4.851490 46 H 6.461636 7.448793 7.319187 6.159530 4.928044 47 H 6.817046 7.974627 8.117536 7.145065 5.828696 48 H 7.844139 8.946283 8.938133 7.824743 6.542659 26 27 28 29 30 26 C 0.000000 27 C 1.393749 0.000000 28 C 2.405792 1.385308 0.000000 29 C 2.825209 2.428902 1.384949 0.000000 30 C 2.443018 2.785968 2.380734 1.390394 0.000000 31 C 1.394881 2.378961 2.720500 2.394065 1.384310 32 H 5.559878 5.492904 6.270408 7.037812 7.091240 33 H 3.049835 3.543556 3.918356 3.899870 3.446034 34 H 3.196778 3.609152 4.993494 5.876991 5.634944 35 H 2.758433 4.040132 4.998664 5.055716 4.099485 36 H 7.296773 8.316138 9.604962 10.031190 9.209397 37 H 8.304633 9.118452 10.487268 11.129049 10.480132 38 H 10.013883 10.597512 11.981696 12.807411 12.337641 39 H 8.132007 8.174765 9.462105 10.593096 10.567360 40 H 5.898314 6.137711 7.480777 8.486368 8.320410 41 H 2.146034 1.081634 2.145996 3.402901 3.867495 42 H 3.908188 3.404874 2.147691 1.083161 2.162227 43 H 3.410122 3.868862 3.377272 2.162208 1.083386 44 H 2.752646 3.992882 4.928437 4.987691 4.059014 45 H 3.461355 4.469141 5.690063 6.121640 5.430973 46 H 3.332435 3.678467 4.770716 5.476171 5.248333 47 H 4.010178 4.743000 5.666726 5.989934 5.425497 48 H 2.668752 3.205859 3.956654 4.270923 3.875614 31 32 33 34 35 31 C 0.000000 32 H 6.399960 0.000000 33 H 2.983936 4.162713 0.000000 34 H 4.434781 5.025166 4.939745 0.000000 35 H 2.823846 7.125640 4.718008 3.490948 0.000000 36 H 7.845920 8.835391 8.537826 5.235602 5.212370 37 H 9.101471 8.415001 9.218521 5.622326 6.806280 38 H 10.990935 9.137354 10.836984 6.999214 8.928246 39 H 9.422561 7.413994 9.463055 4.995947 8.072185 40 H 7.124754 6.524857 7.563197 2.752373 5.623850 41 H 3.367018 5.154814 4.126521 3.169562 4.522624 42 H 3.386795 7.796255 4.661867 6.930406 6.063000 43 H 2.135601 7.883797 3.961874 6.556512 4.572182 44 H 2.821650 5.160998 2.696226 3.633656 2.562668 45 H 4.113843 4.605340 3.796716 2.539814 3.070320 46 H 4.258981 7.389795 6.180199 2.647897 3.061402 47 H 4.432667 8.586459 6.758251 3.889101 2.512482 48 H 3.076769 7.833347 5.640816 3.742892 2.474037 36 37 38 39 40 36 H 0.000000 37 H 2.336572 0.000000 38 H 4.726885 2.457382 0.000000 39 H 6.291875 4.957339 4.303470 0.000000 40 H 4.747503 4.298101 4.956555 2.472111 0.000000 41 H 8.219302 8.790157 10.065095 7.332862 5.455430 42 H 11.095115 12.212119 13.878777 11.571543 9.507803 43 H 9.719396 11.124010 13.085622 11.529203 9.238642 44 H 5.985711 7.000174 8.945344 8.242262 6.075843 45 H 4.836319 5.447356 7.241130 6.598795 4.561171 46 H 5.816682 6.899120 8.475731 6.380791 4.040712 47 H 5.393062 7.007450 8.908444 7.556087 5.157899 48 H 6.714316 8.125848 9.936783 8.085780 5.700235 41 42 43 44 45 41 H 0.000000 42 H 4.287891 0.000000 43 H 4.950474 2.518496 0.000000 44 H 4.475691 5.984641 4.538807 0.000000 45 H 4.538500 7.176807 6.087526 1.771954 0.000000 46 H 3.518074 6.436046 6.082759 4.762078 4.411289 47 H 4.911879 6.909384 6.005917 4.906887 4.853012 48 H 3.563856 5.172156 4.573810 4.424140 4.756248 46 47 48 46 H 0.000000 47 H 1.775961 0.000000 48 H 1.774633 1.771163 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2319131 0.0729729 0.0655468 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.4761265759 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4336704096 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-13308.chk" B after Tr= -0.000036 0.000181 -0.000209 Rot= 1.000000 -0.000006 0.000000 0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 7.77D-15 for 3649. Iteration 1 A*A^-1 deviation from orthogonality is 2.31D-15 for 3604 3437. Iteration 1 A^-1*A deviation from unit magnitude is 7.77D-15 for 3649. Iteration 1 A^-1*A deviation from orthogonality is 2.88D-15 for 3668 3480. Error on total polarization charges = 0.01037 SCF Done: E(RwB97XD) = -1794.99735037 A.U. after 6 cycles NFock= 6 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 0.000000911 0.000001989 0.000000097 2 9 0.000000972 0.000002123 0.000001239 3 9 -0.000001132 -0.000000537 -0.000000683 4 8 0.000000267 0.000000187 -0.000001929 5 7 0.000002852 0.000000955 0.000000289 6 7 0.000001622 -0.000002524 -0.000000145 7 7 0.000002543 -0.000001460 -0.000001487 8 7 -0.000000270 0.000000928 0.000001178 9 7 0.000000155 -0.000003511 -0.000001337 10 6 0.000001298 -0.000000789 -0.000000192 11 6 0.000001945 -0.000000662 0.000000038 12 6 0.000000843 0.000000623 0.000000674 13 6 -0.000000248 0.000000334 0.000000893 14 6 -0.000002271 0.000000137 0.000000543 15 6 -0.000001960 0.000001406 0.000000285 16 6 -0.000001577 0.000002219 -0.000000829 17 6 0.000001478 0.000001171 0.000001132 18 6 -0.000000319 -0.000000368 0.000001470 19 6 -0.000000056 -0.000002030 -0.000002492 20 6 -0.000000014 -0.000000158 -0.000000232 21 6 0.000000590 0.000000049 -0.000000676 22 6 0.000001047 -0.000001364 0.000000016 23 6 -0.000001198 -0.000001292 -0.000000802 24 6 0.000000727 -0.000002237 -0.000001015 25 6 -0.000001682 -0.000000912 -0.000000794 26 6 0.000000701 0.000000042 0.000000702 27 6 -0.000000705 0.000000400 -0.000000197 28 6 -0.000001671 0.000000241 -0.000000081 29 6 -0.000000651 0.000000212 0.000000441 30 6 -0.000000575 0.000001401 0.000000842 31 6 -0.000001619 0.000001462 0.000000623 32 1 0.000001956 -0.000002570 -0.000001153 33 1 0.000001904 -0.000000173 0.000000516 34 1 -0.000000857 -0.000000531 0.000000185 35 1 0.000000140 0.000001567 0.000001120 36 1 0.000000304 0.000001304 0.000001156 37 1 0.000000944 -0.000000192 0.000000060 38 1 0.000000978 -0.000001286 -0.000000744 39 1 -0.000001225 -0.000002209 -0.000001527 40 1 -0.000000981 -0.000001124 -0.000000892 41 1 -0.000000921 -0.000000871 -0.000000508 42 1 -0.000000999 0.000000849 0.000000278 43 1 0.000000236 0.000001899 0.000001177 44 1 0.000001053 0.000000788 0.000000663 45 1 0.000001010 0.000000092 0.000000582 46 1 -0.000001652 0.000000529 0.000000079 47 1 -0.000001800 0.000002123 0.000000772 48 1 -0.000002091 0.000001772 0.000000664 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003511 RMS 0.000001213 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000001204 RMS 0.000000342 Search for a local minimum. Step number 207 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 DE= -3.05D-08 DEPred=-3.07D-08 R= 9.94D-01 Trust test= 9.94D-01 RLast= 1.67D-03 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 ITU= 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 0 -1 -1 0 ITU= 0 0 -1 0 0 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 ITU= 0 -1 0 0 0 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 ITU= -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 Eigenvalues --- 0.00180 0.00279 0.00345 0.00472 0.00603 Eigenvalues --- 0.00744 0.00870 0.01133 0.01298 0.01469 Eigenvalues --- 0.01545 0.01567 0.01642 0.01770 0.01843 Eigenvalues --- 0.01942 0.01951 0.02008 0.02076 0.02157 Eigenvalues --- 0.02193 0.02219 0.02243 0.02282 0.02341 Eigenvalues --- 0.02362 0.02503 0.02672 0.02827 0.02924 Eigenvalues --- 0.03026 0.03314 0.03904 0.04200 0.04392 Eigenvalues --- 0.04794 0.04927 0.05073 0.05229 0.05400 Eigenvalues --- 0.05524 0.05591 0.06404 0.06695 0.06924 Eigenvalues --- 0.07539 0.07918 0.08185 0.08407 0.10331 Eigenvalues --- 0.11210 0.12782 0.12995 0.13246 0.13476 Eigenvalues --- 0.13756 0.14259 0.14504 0.15273 0.15378 Eigenvalues --- 0.15509 0.15834 0.15964 0.16161 0.16409 Eigenvalues --- 0.17074 0.17272 0.18338 0.18889 0.19342 Eigenvalues --- 0.19598 0.20350 0.21436 0.21646 0.22008 Eigenvalues --- 0.22151 0.22372 0.22903 0.23198 0.23632 Eigenvalues --- 0.24121 0.24581 0.24893 0.25417 0.27101 Eigenvalues --- 0.27581 0.28186 0.28403 0.29171 0.29993 Eigenvalues --- 0.31247 0.32028 0.32911 0.33016 0.33443 Eigenvalues --- 0.34071 0.34188 0.34461 0.34627 0.34885 Eigenvalues --- 0.34967 0.35283 0.35466 0.35494 0.35560 Eigenvalues --- 0.35665 0.35768 0.35941 0.36202 0.36695 Eigenvalues --- 0.36899 0.37607 0.38349 0.38711 0.39172 Eigenvalues --- 0.40118 0.41475 0.42274 0.43002 0.43596 Eigenvalues --- 0.44484 0.45806 0.45932 0.46804 0.47631 Eigenvalues --- 0.48272 0.48703 0.49281 0.49528 0.50732 Eigenvalues --- 0.50834 0.51952 0.53551 0.55420 0.58556 Eigenvalues --- 0.59797 0.64474 1.26018 En-DIIS/RFO-DIIS IScMMF= 0 using points: 207 206 205 204 203 RFO step: Lambda=-7.22823220D-11. DidBck=T Rises=F RFO-DIIS coefs: 0.60843 -0.00062 -0.00164 0.36379 0.03003 Iteration 1 RMS(Cart)= 0.00004575 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27540 0.00000 0.00000 0.00000 0.00000 3.27539 R2 3.24657 0.00000 0.00000 0.00000 0.00000 3.24657 R3 2.55986 0.00000 0.00000 0.00000 0.00000 2.55986 R4 2.54146 0.00000 0.00000 0.00000 0.00000 2.54146 R5 2.65407 0.00000 0.00000 0.00000 0.00000 2.65406 R6 1.84110 0.00000 0.00000 0.00000 0.00000 1.84110 R7 2.55558 0.00000 0.00000 0.00000 0.00000 2.55558 R8 2.54013 0.00000 0.00000 0.00000 0.00000 2.54013 R9 2.73568 0.00000 0.00000 0.00000 0.00000 2.73568 R10 2.49454 0.00000 0.00000 0.00000 0.00000 2.49454 R11 2.56897 0.00000 0.00000 0.00000 0.00000 2.56897 R12 2.49730 0.00000 0.00000 0.00000 0.00000 2.49730 R13 2.46222 0.00000 0.00000 0.00000 0.00000 2.46222 R14 2.60716 0.00000 0.00000 0.00000 0.00000 2.60716 R15 2.19181 0.00000 0.00000 0.00000 0.00000 2.19181 R16 2.04249 0.00000 0.00000 0.00000 0.00000 2.04249 R17 2.04181 0.00000 0.00000 0.00000 0.00000 2.04181 R18 2.93579 0.00000 0.00000 0.00000 0.00000 2.93579 R19 2.06050 0.00000 0.00000 0.00000 0.00000 2.06050 R20 2.06040 0.00000 0.00000 0.00000 0.00000 2.06040 R21 2.95522 0.00000 0.00000 0.00000 0.00000 2.95522 R22 2.88413 0.00000 0.00000 0.00000 0.00000 2.88413 R23 2.90171 0.00000 0.00000 0.00000 0.00000 2.90171 R24 2.84684 0.00000 0.00000 0.00000 0.00000 2.84683 R25 2.06379 0.00000 0.00000 0.00000 0.00000 2.06379 R26 2.06364 0.00000 0.00000 0.00000 0.00000 2.06364 R27 2.06424 0.00000 0.00000 0.00000 0.00000 2.06424 R28 2.06410 0.00000 0.00000 0.00000 0.00000 2.06410 R29 2.58135 0.00000 0.00000 0.00000 0.00000 2.58135 R30 2.04049 0.00000 0.00000 0.00000 0.00000 2.04049 R31 2.78674 0.00000 0.00000 0.00000 0.00000 2.78674 R32 2.71258 0.00000 0.00000 0.00000 0.00000 2.71258 R33 2.64609 0.00000 0.00000 0.00000 0.00000 2.64609 R34 2.64535 0.00000 0.00000 0.00000 0.00000 2.64535 R35 2.61840 0.00000 0.00000 0.00000 0.00000 2.61841 R36 2.04922 0.00000 0.00000 0.00000 0.00000 2.04922 R37 2.64503 0.00000 0.00000 0.00000 0.00000 2.64503 R38 2.04820 0.00000 0.00000 0.00000 0.00000 2.04820 R39 2.64400 0.00000 0.00000 0.00000 0.00000 2.64400 R40 2.61939 0.00000 0.00000 0.00000 0.00000 2.61939 R41 2.04843 0.00000 0.00000 0.00000 0.00000 2.04843 R42 2.04765 0.00000 0.00000 0.00000 0.00000 2.04765 R43 2.63380 0.00000 0.00000 0.00000 0.00000 2.63380 R44 2.63594 0.00000 0.00000 0.00000 0.00000 2.63595 R45 2.61785 0.00000 0.00000 0.00000 0.00000 2.61785 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61717 0.00000 0.00000 0.00000 0.00000 2.61717 R48 2.62746 0.00000 0.00000 0.00000 0.00000 2.62746 R49 2.04688 0.00000 0.00000 0.00000 0.00000 2.04688 R50 2.61597 0.00000 0.00000 0.00000 0.00000 2.61597 R51 2.04730 0.00000 0.00000 0.00000 0.00000 2.04730 A1 1.56332 0.00000 0.00000 0.00000 0.00000 1.56332 A2 1.86064 0.00000 0.00000 0.00000 0.00000 1.86064 A3 1.91279 0.00000 0.00000 0.00000 0.00000 1.91279 A4 2.11298 0.00000 0.00000 0.00000 0.00000 2.11298 A5 2.25553 0.00000 0.00000 0.00000 0.00000 2.25553 A6 1.78838 0.00000 0.00000 0.00000 0.00000 1.78838 A7 1.78572 0.00000 0.00000 0.00000 0.00000 1.78572 A8 1.95766 0.00000 0.00000 0.00000 0.00000 1.95767 A9 2.00893 0.00000 0.00000 0.00000 0.00000 2.00893 A10 2.12277 0.00000 0.00000 0.00000 0.00000 2.12277 A11 2.15146 0.00000 0.00000 0.00000 0.00000 2.15146 A12 1.92894 0.00000 0.00000 0.00000 0.00000 1.92894 A13 2.14437 0.00000 0.00000 0.00000 0.00000 2.14437 A14 2.20985 0.00000 0.00000 0.00000 0.00000 2.20985 A15 1.95450 0.00000 -0.00001 0.00000 0.00000 1.95449 A16 1.90064 0.00000 0.00000 0.00000 0.00000 1.90064 A17 1.86028 0.00000 0.00000 0.00000 0.00000 1.86028 A18 1.93134 0.00000 0.00000 0.00000 0.00000 1.93133 A19 1.91787 0.00000 0.00000 0.00000 0.00000 1.91787 A20 1.89709 0.00000 0.00000 0.00000 0.00000 1.89709 A21 1.91354 0.00000 0.00000 0.00000 0.00000 1.91354 A22 1.92945 0.00000 0.00000 0.00000 0.00000 1.92945 A23 1.86964 0.00000 0.00000 0.00000 -0.00001 1.86964 A24 1.91501 0.00000 0.00000 0.00000 0.00000 1.91501 A25 1.90809 0.00000 0.00000 0.00000 0.00000 1.90809 A26 1.92754 0.00000 0.00000 0.00000 0.00000 1.92754 A27 1.94412 0.00000 0.00000 0.00000 0.00000 1.94412 A28 1.92663 0.00000 0.00000 0.00000 0.00000 1.92663 A29 1.88490 0.00000 0.00000 0.00000 0.00000 1.88490 A30 1.91483 0.00000 0.00000 0.00000 0.00000 1.91484 A31 1.90222 0.00000 0.00000 0.00000 0.00000 1.90223 A32 1.88994 0.00000 0.00000 0.00000 0.00000 1.88995 A33 1.92285 0.00000 0.00000 0.00000 0.00000 1.92285 A34 1.92531 0.00000 0.00000 0.00000 0.00000 1.92531 A35 1.92877 0.00000 0.00000 0.00000 0.00000 1.92877 A36 1.89867 0.00000 0.00000 0.00000 0.00000 1.89867 A37 1.89667 0.00000 0.00000 0.00000 0.00000 1.89667 A38 1.89083 0.00000 0.00000 0.00000 0.00000 1.89083 A39 1.98478 0.00000 0.00000 0.00000 0.00000 1.98477 A40 2.14638 0.00000 0.00001 0.00000 0.00000 2.14639 A41 2.15193 0.00000 0.00000 0.00000 0.00000 2.15193 A42 1.92595 0.00000 0.00000 0.00000 0.00000 1.92595 A43 2.10973 0.00000 0.00000 0.00000 0.00000 2.10973 A44 2.24729 0.00000 0.00000 0.00000 0.00000 2.24728 A45 1.99295 0.00000 0.00000 0.00000 0.00000 1.99295 A46 2.08175 0.00000 0.00000 0.00000 0.00000 2.08175 A47 2.20844 0.00000 0.00000 0.00000 0.00000 2.20844 A48 2.11336 0.00000 0.00000 0.00000 0.00000 2.11336 A49 2.09043 0.00000 0.00000 0.00000 0.00000 2.09043 A50 2.07939 0.00000 0.00000 0.00000 0.00000 2.07939 A51 2.10630 0.00000 0.00000 0.00000 0.00000 2.10631 A52 2.10029 0.00000 0.00000 0.00000 0.00000 2.10029 A53 2.07645 0.00000 0.00000 0.00000 0.00000 2.07645 A54 2.08794 0.00000 0.00000 0.00000 0.00000 2.08794 A55 2.09921 0.00000 0.00000 0.00000 0.00000 2.09921 A56 2.09599 0.00000 0.00000 0.00000 0.00000 2.09599 A57 2.09185 0.00000 0.00000 0.00000 0.00000 2.09185 A58 2.09286 0.00000 0.00000 0.00000 0.00000 2.09286 A59 2.09847 0.00000 0.00000 0.00000 0.00000 2.09847 A60 2.08789 0.00000 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0.00000 -0.00873 D124 -3.13978 0.00000 0.00001 0.00000 0.00000 -3.13978 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000239 0.000006 NO RMS Displacement 0.000046 0.000004 NO Predicted change in Energy=-1.702563D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992898 7.927710 6.677252 2 9 0 -2.007017 10.812344 2.835652 3 9 0 2.412033 9.469434 -0.000112 4 8 0 1.072984 8.393434 4.471213 5 7 0 1.117247 11.169701 5.084435 6 7 0 2.151766 10.906554 5.914732 7 7 0 2.699639 12.550869 4.462369 8 7 0 -0.511389 7.358178 6.486223 9 7 0 3.789799 4.281878 11.978586 10 6 0 3.071505 11.759337 5.503171 11 6 0 1.464054 12.145325 4.227289 12 6 0 -0.104888 10.396141 5.145311 13 6 0 -0.064485 9.169023 4.193431 14 6 0 -1.365200 8.319446 4.372161 15 6 0 -1.373763 7.104243 3.433534 16 6 0 -1.499386 7.859310 5.800359 17 6 0 -2.209259 7.235675 8.040544 18 6 0 -0.890946 7.007102 7.765329 19 6 0 2.997857 4.744234 11.268428 20 6 0 0.109686 6.428971 8.681393 21 6 0 -0.108388 6.398455 10.064219 22 6 0 0.832833 5.843608 10.916357 23 6 0 2.017516 5.316164 10.389617 24 6 0 2.251280 5.348910 9.010529 25 6 0 1.300597 5.902582 8.167334 26 6 0 0.062458 9.652384 2.751354 27 6 0 1.187980 9.325453 1.997133 28 6 0 1.313258 9.799674 0.701565 29 6 0 0.352942 10.600265 0.105803 30 6 0 -0.775596 10.932580 0.846859 31 6 0 -0.899264 10.457749 2.141291 32 1 0 4.042584 11.816667 5.974263 33 1 0 0.794580 12.524726 3.468811 34 1 0 0.904677 7.946526 5.320415 35 1 0 -2.219799 8.957038 4.135844 36 1 0 -2.757773 7.022065 8.945765 37 1 0 -1.011559 6.825585 10.485837 38 1 0 0.658250 5.825455 11.985912 39 1 0 3.169995 4.940410 8.605427 40 1 0 1.475412 5.924249 7.098179 41 1 0 1.961289 8.705430 2.430142 42 1 0 0.485447 10.953798 -0.909428 43 1 0 -1.558922 11.555855 0.432547 44 1 0 -0.946218 11.045166 4.900705 45 1 0 -0.210285 10.061437 6.177615 46 1 0 -0.494581 6.482334 3.614654 47 1 0 -2.270364 6.502878 3.599946 48 1 0 -1.365050 7.426654 2.389962 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.904179 0.000000 3 F 8.727965 5.419683 0.000000 4 O 4.649183 4.244125 4.789945 0.000000 5 N 5.471825 3.865974 5.515432 2.843529 0.000000 6 N 5.993540 5.175431 6.092489 3.092457 1.352357 7 N 7.660567 5.274590 5.430626 4.464342 2.190561 8 N 2.553184 5.243552 7.421343 2.764463 4.375520 9 N 9.348862 12.642916 13.126240 8.980347 10.105146 10 C 7.268894 5.814107 5.997055 4.048250 2.083779 11 C 6.607195 3.970117 5.092148 3.780095 1.344178 12 C 4.096413 3.020902 5.802504 2.419220 1.447659 13 C 4.035571 2.884007 4.879466 1.404471 2.488592 14 C 2.848913 2.997887 5.891242 2.441317 3.846275 15 C 3.717715 3.809001 5.631723 2.953872 5.045647 16 C 1.733263 4.215162 7.178938 2.944317 4.279954 17 C 1.718012 6.318573 9.539295 4.985343 5.939763 18 C 2.539612 6.326705 8.790610 4.078007 5.342964 19 C 8.191615 11.531801 12.233180 7.951347 9.114005 20 C 3.986079 7.607041 9.482286 4.744752 6.035546 21 C 4.704314 8.679827 10.820083 6.054527 7.004658 22 C 6.078627 9.902065 11.610761 6.935356 7.903131 23 C 6.760626 10.171885 11.196059 6.737153 7.951059 24 C 6.292519 9.279618 9.909400 5.591323 7.112093 25 C 4.975498 7.966988 8.981363 4.462898 6.105770 26 C 5.265205 2.373887 3.622780 2.358821 2.976255 27 C 6.429382 3.622426 2.346917 2.646310 3.596899 28 C 7.599742 4.074808 1.344884 4.030570 4.596188 29 C 7.843542 3.614757 2.351563 4.944226 5.069043 30 C 6.923811 2.342254 3.608203 4.795879 4.647164 31 C 5.599941 1.354619 4.065348 3.685063 3.638033 32 H 8.069460 6.888920 6.622790 4.774537 3.125373 33 H 6.765474 3.343963 4.897385 4.260269 2.133177 34 H 4.127039 4.781728 5.735798 0.974268 3.238786 35 H 2.848852 2.275507 6.230774 3.357461 4.114800 36 H 2.453900 7.229338 10.618155 6.047889 6.865023 37 H 4.432347 8.683922 11.343105 6.555850 7.251090 38 H 6.777332 10.756392 12.649866 7.952184 8.740826 39 H 7.114989 9.724781 9.754069 5.780359 7.444141 40 H 4.914960 7.361380 7.989451 3.627640 5.630117 41 H 6.571664 4.511206 2.587084 2.247754 3.718913 42 H 8.877715 4.500890 2.596522 5.987651 6.030935 43 H 7.363156 2.555095 4.506531 5.765298 5.380618 44 H 4.130805 2.333226 6.146445 3.360554 2.075368 45 H 3.541944 3.867923 6.737308 2.709395 2.045882 46 H 4.208350 4.652235 5.517037 2.615962 5.170073 47 H 3.467277 4.384631 6.609516 3.938436 5.954733 48 H 4.613221 3.474717 4.914444 3.348176 5.237593 6 7 8 9 10 6 N 0.000000 7 N 2.261260 0.000000 8 N 4.473250 6.432008 0.000000 9 N 9.129064 11.227564 7.624296 0.000000 10 C 1.320054 1.359439 5.759663 9.917628 0.000000 11 C 2.203398 1.321514 5.649950 11.283860 2.088243 12 C 2.438240 3.602032 3.345520 9.962251 3.475031 13 C 3.300554 4.376025 2.955635 9.967364 4.273123 14 C 4.630519 5.868219 2.474326 10.036617 5.726813 15 C 5.748327 6.878724 3.182308 10.375260 6.761191 16 C 4.757067 6.436828 1.302951 8.885043 6.015943 17 C 6.083828 8.071673 2.305143 7.760270 7.401909 18 C 5.280959 7.384795 1.379648 6.862053 6.588028 19 C 8.206833 10.361222 6.482051 1.159858 9.080489 20 C 5.645640 7.873097 2.463317 5.387460 6.876502 21 C 6.530658 8.781682 3.726330 4.831207 7.723596 22 C 7.238042 9.493486 4.871031 3.508701 8.325268 23 C 7.162058 9.377553 5.079533 2.595296 8.154920 24 C 6.362489 8.529654 4.247542 3.509268 7.353088 25 C 5.553237 7.738462 2.868481 4.832024 6.673489 26 C 3.993133 4.275923 4.420626 11.308282 4.589783 27 C 4.333168 4.331952 5.187481 11.482009 4.665164 28 C 5.394941 4.861561 6.538541 12.796506 5.476051 29 C 6.088780 5.318977 7.208881 13.881534 6.153504 30 C 5.852646 5.269539 6.681960 13.747365 6.096307 31 C 4.873301 4.766619 5.351282 12.526016 5.363149 32 H 2.099296 2.151366 6.393660 9.637886 1.080837 33 H 3.231558 2.148742 6.124014 12.220154 3.147829 34 H 3.266529 5.015786 1.926267 8.129257 4.389313 35 H 5.106431 6.101075 3.316520 10.930737 6.141691 36 H 6.955572 8.969496 3.347919 7.718636 8.262789 37 H 6.896081 9.101320 4.065800 5.634872 8.114202 38 H 8.056512 10.295735 5.827853 3.491315 9.113764 39 H 6.623557 8.677860 4.887659 3.492281 7.492093 40 H 5.165400 7.235905 2.525474 5.645542 6.256182 41 H 4.125966 4.411634 4.937714 10.681014 4.472408 42 H 7.024814 6.025736 8.283588 14.884025 6.961179 43 H 6.651703 5.946836 7.440754 14.657100 6.869751 44 H 3.262663 3.968823 4.036932 10.875124 4.124937 45 H 2.522422 4.196069 2.737428 9.113465 3.756047 46 H 5.645107 6.910049 3.002215 9.651595 6.643058 47 H 6.656262 7.875462 3.486564 10.576390 7.732282 48 H 6.074677 6.861061 4.184828 11.331541 6.938821 11 12 13 14 15 11 C 0.000000 12 C 2.522695 0.000000 13 C 3.346035 1.553552 0.000000 14 C 4.760569 2.549276 1.563837 0.000000 15 C 5.839158 3.921328 2.560268 1.535517 0.000000 16 C 5.443018 2.968033 2.521211 1.506480 2.487523 17 C 7.220720 4.774860 4.810215 3.917145 4.684001 18 C 6.668215 4.355222 4.256219 3.668890 4.359701 19 C 10.329875 8.891773 8.888885 8.909372 9.277190 20 C 7.372249 5.318679 5.261181 4.931396 5.495146 21 C 8.340794 6.338546 6.491851 6.137533 6.787142 22 C 9.211607 7.410118 7.553893 7.334005 7.902589 23 C 9.215098 7.603519 7.587619 7.528097 7.942612 24 C 8.348075 6.779821 6.569663 6.589194 6.879317 25 C 7.383935 5.594647 5.322123 5.229822 5.568217 26 C 3.218324 2.512411 1.526217 2.538099 3.003519 27 C 3.605758 3.567759 2.533153 3.629261 3.682330 28 C 4.237399 4.702531 3.806446 4.778963 4.684986 29 C 4.539651 5.064378 4.351023 5.133806 5.126156 30 C 4.232505 4.383413 3.849072 4.427624 4.658847 31 C 3.575552 3.107887 2.562995 3.125094 3.625058 32 H 3.131892 4.461679 5.200903 6.636370 7.615711 33 H 1.080477 2.854921 3.538899 4.813011 5.838201 34 H 4.374670 2.655277 1.924544 2.488091 3.075882 35 H 4.872814 2.750071 2.166480 1.092112 2.154500 36 H 8.144669 5.732855 5.869234 4.953818 5.683918 37 H 8.578911 6.487845 6.781078 6.303468 7.067093 38 H 10.039238 8.262407 8.510262 8.263386 8.882992 39 H 8.601693 7.243083 6.914386 7.064448 7.216397 40 H 6.851563 5.129216 4.619243 4.608386 4.789552 41 H 3.912781 3.807852 2.725412 3.871169 3.833167 42 H 5.363141 6.108957 5.433877 6.185458 6.094019 43 H 4.887323 5.066488 4.698357 5.102198 5.371877 44 H 2.733725 1.090368 2.190343 2.807927 4.226850 45 H 3.309044 1.090315 2.180515 2.761888 4.198650 46 H 6.023374 4.220504 2.781774 2.169510 1.092032 47 H 6.795340 4.715393 3.510905 2.171533 1.092348 48 H 5.800471 4.242383 2.824858 2.173980 1.092277 16 17 18 19 20 16 C 0.000000 17 C 2.431310 0.000000 18 C 2.226558 1.365993 0.000000 19 C 7.734899 6.613665 5.702198 0.000000 20 C 3.596573 2.537511 1.474677 4.227602 0.000000 21 C 4.716935 3.034775 2.503547 3.719586 1.400248 22 C 5.972917 4.411630 3.775462 2.453549 2.420879 23 C 6.316445 5.202720 4.266768 1.435437 2.792165 24 C 5.538483 4.939348 3.764799 2.453796 2.421010 25 C 4.155870 3.756634 2.486852 3.720114 1.399861 26 C 3.866640 6.243133 5.748603 10.258999 6.749666 27 C 4.882217 7.240941 6.555057 10.498578 7.364215 28 C 6.137889 8.534801 7.909093 11.834439 8.745736 29 C 6.585737 8.991410 8.551399 12.879940 9.539372 30 C 5.874183 8.214110 7.955370 12.694238 9.079986 31 C 4.527782 6.848286 6.598244 11.451481 7.747384 32 H 6.812073 8.021256 7.118957 8.896007 7.198855 33 H 5.697763 7.609064 7.193416 11.234968 8.049741 34 H 2.453053 4.195355 3.175592 7.072123 3.772420 35 H 2.120050 4.267304 4.329118 9.790067 5.699091 36 H 3.489713 1.079779 2.208777 6.611395 2.940063 37 H 4.822889 2.753564 2.729223 4.584744 2.161136 38 H 6.859521 5.077131 4.648615 2.675365 3.403675 39 H 6.179927 5.875687 4.633381 2.675760 3.403979 40 H 3.778653 4.023020 2.686505 4.593609 2.150934 41 H 4.904136 7.143547 6.283612 9.740680 6.905711 42 H 7.650926 10.059219 9.629241 13.898600 10.611273 43 H 6.517775 8.773170 8.654885 13.585975 9.854575 44 H 3.356344 5.095692 4.951271 9.788021 6.059520 45 H 2.579431 3.930818 3.509002 8.030018 4.423358 46 H 2.771823 4.805845 4.202451 8.590598 5.102924 47 H 2.697431 4.501070 4.416723 9.468505 5.611702 48 H 3.440356 5.716488 5.412520 10.249756 6.538526 21 22 23 24 25 21 C 0.000000 22 C 1.385601 0.000000 23 C 2.407635 1.399688 0.000000 24 C 2.789236 2.426706 1.399143 0.000000 25 C 2.414395 2.789160 2.407572 1.386121 0.000000 26 C 8.005951 9.042540 8.998228 7.904942 6.702749 27 C 8.679042 9.581333 9.337896 8.132111 7.056919 28 C 10.062240 10.964637 10.698420 9.472491 8.421710 29 C 10.818415 11.820498 11.681154 10.510688 9.378409 30 C 10.293843 11.396468 11.419712 10.343349 9.121448 31 C 8.937345 10.064404 10.147826 9.122093 7.867790 32 H 7.957093 8.390723 8.114973 7.366109 6.877823 33 H 9.046876 10.005236 10.067596 9.182862 8.135414 34 H 5.091807 5.978461 5.818420 4.709340 3.526954 35 H 6.793382 8.061475 8.385731 7.534699 6.162451 36 H 2.942630 4.261977 5.272399 5.281501 4.281304 37 H 1.084398 2.133403 3.385691 3.873399 3.401978 38 H 2.146850 1.083862 2.157578 3.408481 3.872996 39 H 3.873210 3.408590 2.157018 1.083981 2.147638 40 H 3.395686 3.872711 3.390753 2.142444 1.083569 41 H 8.239225 9.026588 8.651215 7.392687 6.419333 42 H 11.896417 12.887356 12.720007 11.529896 10.419542 43 H 11.021431 12.176228 12.282829 11.252803 9.998163 44 H 6.996839 8.149190 8.469553 7.717641 6.493474 45 H 5.341677 6.429141 6.724706 6.024336 4.851579 46 H 6.461662 7.448817 7.319201 6.159535 4.928049 47 H 6.817028 7.974606 8.117501 7.145020 5.828648 48 H 7.844146 8.946293 8.938143 7.824754 6.542667 26 27 28 29 30 26 C 0.000000 27 C 1.393748 0.000000 28 C 2.405791 1.385308 0.000000 29 C 2.825208 2.428901 1.384949 0.000000 30 C 2.443018 2.785968 2.380734 1.390395 0.000000 31 C 1.394882 2.378962 2.720501 2.394065 1.384310 32 H 5.559916 5.492947 6.270472 7.037891 7.091314 33 H 3.049769 3.543437 3.918237 3.899797 3.446014 34 H 3.196774 3.609142 4.993484 5.876983 5.634940 35 H 2.758445 4.040146 4.998680 5.055732 4.099501 36 H 7.296781 8.316132 9.604959 10.031201 9.209421 37 H 8.304609 9.118410 10.487228 11.129024 10.480123 38 H 10.013862 10.597467 11.981651 12.807382 12.337632 39 H 8.132014 8.174750 9.462080 10.593080 10.567363 40 H 5.898332 6.137710 7.480768 8.486365 8.320422 41 H 2.146034 1.081634 2.145995 3.402900 3.867496 42 H 3.908187 3.404873 2.147690 1.083161 2.162227 43 H 3.410123 3.868862 3.377271 2.162207 1.083386 44 H 2.752631 3.992862 4.928414 4.987670 4.058997 45 H 3.461355 4.469144 5.690064 6.121639 5.430969 46 H 3.332386 3.678412 4.770652 5.476101 5.248271 47 H 4.010181 4.743004 5.666730 5.989937 5.425502 48 H 2.668756 3.205888 3.956671 4.270911 3.875582 31 32 33 34 35 31 C 0.000000 32 H 6.400014 0.000000 33 H 2.983925 4.162711 0.000000 34 H 4.434780 5.025133 4.939684 0.000000 35 H 2.823860 7.125637 4.718030 3.490945 0.000000 36 H 7.845944 8.835320 8.537887 5.235583 5.212377 37 H 9.101465 8.414841 9.218514 5.622281 6.806272 38 H 10.990930 9.137191 10.836966 6.999180 8.928245 39 H 9.422576 7.413996 9.463047 4.995968 8.072196 40 H 7.124776 6.524886 7.563210 2.752414 5.623862 41 H 3.367019 5.154840 4.126387 3.169550 4.522635 42 H 3.386795 7.796343 4.661797 6.930397 6.063018 43 H 2.135602 7.883876 3.961891 6.556511 4.572200 44 H 2.821636 5.160997 2.696257 3.633668 2.562674 45 H 4.113838 4.605331 3.796731 2.539839 3.070289 46 H 4.258930 7.389772 6.180106 2.647905 3.061401 47 H 4.432673 8.586445 6.758234 3.889089 2.512498 48 H 3.076740 7.833386 5.640767 3.742925 2.474020 36 37 38 39 40 36 H 0.000000 37 H 2.336598 0.000000 38 H 4.726900 2.457387 0.000000 39 H 6.291863 4.957339 4.303469 0.000000 40 H 4.747486 4.298098 4.956556 2.472114 0.000000 41 H 8.219283 8.790100 10.065034 7.332836 5.455421 42 H 11.095127 12.212094 13.878746 11.571522 9.507796 43 H 9.719433 11.124014 13.085625 11.529212 9.238659 44 H 5.985781 7.000202 8.945382 8.242343 6.075934 45 H 4.836334 5.447344 7.241147 6.598900 4.561287 46 H 5.816708 6.899148 8.475758 6.380789 4.040703 47 H 5.393042 7.007440 8.908429 7.556034 5.157837 48 H 6.714307 8.125850 9.936793 8.085793 5.700242 41 42 43 44 45 41 H 0.000000 42 H 4.287890 0.000000 43 H 4.950474 2.518494 0.000000 44 H 4.475673 5.984619 4.538794 0.000000 45 H 4.538507 7.176806 6.087521 1.771953 0.000000 46 H 3.518028 6.435975 6.082700 4.762073 4.411301 47 H 4.911880 6.909388 6.005925 4.906904 4.853003 48 H 3.563905 5.172143 4.573769 4.424125 4.756247 46 47 48 46 H 0.000000 47 H 1.775962 0.000000 48 H 1.774635 1.771163 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2319120 0.0729731 0.0655470 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.4767468394 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4342906346 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-13308.chk" B after Tr= 0.000028 0.000008 -0.000010 Rot= 1.000000 0.000000 0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 6.22D-15 for 1836. Iteration 1 A*A^-1 deviation from orthogonality is 2.63D-15 for 3666 3557. Iteration 1 A^-1*A deviation from unit magnitude is 6.22D-15 for 1836. Iteration 1 A^-1*A deviation from orthogonality is 1.97D-15 for 3666 3557. Error on total polarization charges = 0.01037 SCF Done: E(RwB97XD) = -1794.99735037 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 0.000000241 0.000001767 0.000001430 2 9 0.000000627 0.000001778 0.000001279 3 9 -0.000001573 -0.000000549 -0.000000677 4 8 -0.000000533 -0.000000442 -0.000000217 5 7 0.000002380 -0.000000095 0.000000103 6 7 0.000001480 -0.000001587 -0.000000343 7 7 0.000001853 -0.000001286 -0.000000566 8 7 0.000000094 0.000000343 0.000000249 9 7 0.000000119 -0.000003204 -0.000001891 10 6 0.000001946 -0.000001692 -0.000000541 11 6 0.000001822 -0.000000411 -0.000000044 12 6 0.000000490 0.000000531 0.000000727 13 6 0.000000277 0.000000109 -0.000000005 14 6 -0.000000399 0.000001211 0.000000583 15 6 -0.000001578 0.000001489 0.000000679 16 6 -0.000000621 0.000001089 0.000000625 17 6 0.000000035 0.000001310 0.000000724 18 6 -0.000000061 0.000000477 0.000000214 19 6 -0.000000158 -0.000002472 -0.000001503 20 6 -0.000000150 -0.000000207 -0.000000336 21 6 0.000000423 -0.000000457 -0.000000094 22 6 0.000000127 -0.000000845 -0.000000455 23 6 -0.000000058 -0.000001829 -0.000001517 24 6 -0.000000549 -0.000001730 -0.000001417 25 6 -0.000000461 -0.000000885 -0.000000562 26 6 -0.000000691 0.000000785 0.000000250 27 6 -0.000000841 -0.000000073 -0.000000102 28 6 -0.000000905 0.000000039 -0.000000334 29 6 -0.000000936 0.000000764 0.000000219 30 6 -0.000000302 0.000001357 0.000000893 31 6 -0.000000287 0.000001113 0.000000734 32 1 0.000002398 -0.000002442 -0.000000987 33 1 0.000001822 -0.000000109 0.000000503 34 1 -0.000000433 -0.000000326 -0.000000412 35 1 -0.000000269 0.000001728 0.000001111 36 1 0.000000354 0.000001501 0.000001026 37 1 0.000000963 0.000000068 0.000000371 38 1 0.000000858 -0.000001114 -0.000000453 39 1 -0.000001001 -0.000002246 -0.000001682 40 1 -0.000000931 -0.000001033 -0.000000853 41 1 -0.000001036 -0.000000600 -0.000000600 42 1 -0.000001014 0.000000866 0.000000232 43 1 -0.000000005 0.000001895 0.000001168 44 1 0.000001191 0.000000953 0.000000797 45 1 0.000001396 0.000000297 0.000000475 46 1 -0.000002131 0.000000748 0.000000017 47 1 -0.000002046 0.000001917 0.000000745 48 1 -0.000001929 0.000001500 0.000000435 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003204 RMS 0.000001090 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000000477 RMS 0.000000097 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= -3.31D-10 DEPred=-1.70D-10 R= 1.94D+00 Trust test= 1.94D+00 RLast= 2.21D-04 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 ITU= 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 0 -1 -1 ITU= 0 0 0 -1 0 0 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 ITU= -1 0 -1 0 0 0 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 ITU= -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 Eigenvalues --- 0.00002 0.00216 0.00319 0.00396 0.00535 Eigenvalues --- 0.00780 0.00859 0.00993 0.01206 0.01296 Eigenvalues --- 0.01512 0.01592 0.01645 0.01739 0.01825 Eigenvalues --- 0.01930 0.01971 0.02032 0.02100 0.02127 Eigenvalues --- 0.02191 0.02208 0.02240 0.02248 0.02272 Eigenvalues --- 0.02376 0.02397 0.02501 0.02776 0.02809 Eigenvalues --- 0.02952 0.03353 0.03467 0.04057 0.04279 Eigenvalues --- 0.04452 0.04671 0.05134 0.05260 0.05339 Eigenvalues --- 0.05771 0.05945 0.06436 0.06717 0.07045 Eigenvalues --- 0.07505 0.08166 0.08446 0.08805 0.10563 Eigenvalues --- 0.10748 0.12376 0.12961 0.13336 0.13613 Eigenvalues --- 0.13756 0.14056 0.14410 0.14900 0.15207 Eigenvalues --- 0.15371 0.15783 0.15891 0.16044 0.16442 Eigenvalues --- 0.16785 0.17105 0.17542 0.18575 0.19065 Eigenvalues --- 0.19834 0.19999 0.20981 0.21448 0.21938 Eigenvalues --- 0.22057 0.22291 0.22851 0.23351 0.23694 Eigenvalues --- 0.24129 0.24386 0.24600 0.25684 0.26484 Eigenvalues --- 0.27284 0.27730 0.27827 0.28970 0.29731 Eigenvalues --- 0.30494 0.31250 0.31894 0.32839 0.33299 Eigenvalues --- 0.33678 0.34141 0.34249 0.34622 0.34751 Eigenvalues --- 0.34978 0.35227 0.35367 0.35478 0.35528 Eigenvalues --- 0.35665 0.35842 0.35982 0.36154 0.36711 Eigenvalues --- 0.36779 0.37396 0.37614 0.38350 0.39280 Eigenvalues --- 0.39764 0.41408 0.42606 0.43405 0.44594 Eigenvalues --- 0.45170 0.45426 0.46349 0.47154 0.47592 Eigenvalues --- 0.48373 0.48899 0.49463 0.50737 0.50862 Eigenvalues --- 0.51497 0.52067 0.53516 0.55026 0.58437 Eigenvalues --- 0.59993 0.63524 1.26725 Eigenvalue 1 is 1.99D-05 Eigenvector: D61 D60 D62 D55 D76 1 0.22367 0.21727 0.19970 0.19272 0.19181 D37 D54 D16 D58 D38 1 -0.18854 0.18631 0.17852 0.17503 -0.17333 En-DIIS/RFO-DIIS IScMMF= 0 using points: 208 207 206 205 204 RFO step: Lambda=-4.56493988D-12. DidBck=F Rises=F RFO-DIIS coefs: 0.90285 0.07920 0.00327 0.00594 0.00875 Iteration 1 RMS(Cart)= 0.00004212 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27539 0.00000 0.00000 0.00000 0.00000 3.27539 R2 3.24657 0.00000 0.00000 0.00000 -0.00001 3.24657 R3 2.55986 0.00000 0.00000 0.00000 0.00000 2.55986 R4 2.54146 0.00000 0.00000 0.00000 0.00000 2.54146 R5 2.65406 0.00000 0.00000 0.00000 0.00000 2.65407 R6 1.84110 0.00000 0.00000 -0.00001 -0.00001 1.84109 R7 2.55558 0.00000 0.00000 0.00001 0.00001 2.55559 R8 2.54013 0.00000 0.00000 0.00000 0.00000 2.54013 R9 2.73568 0.00000 0.00000 0.00001 0.00001 2.73569 R10 2.49454 0.00000 0.00000 0.00000 0.00000 2.49454 R11 2.56897 0.00000 0.00000 0.00000 0.00000 2.56897 R12 2.49730 0.00000 0.00000 0.00001 0.00001 2.49731 R13 2.46222 0.00000 0.00000 0.00000 0.00000 2.46222 R14 2.60716 0.00000 0.00000 0.00002 0.00002 2.60718 R15 2.19181 0.00000 0.00000 0.00000 0.00000 2.19182 R16 2.04249 0.00000 0.00000 0.00000 0.00000 2.04249 R17 2.04181 0.00000 0.00000 0.00000 0.00000 2.04181 R18 2.93579 0.00000 0.00000 0.00000 0.00000 2.93579 R19 2.06050 0.00000 0.00000 0.00000 0.00000 2.06049 R20 2.06040 0.00000 0.00000 0.00000 0.00000 2.06039 R21 2.95522 0.00000 0.00000 0.00001 0.00001 2.95523 R22 2.88413 0.00000 0.00000 0.00000 0.00000 2.88414 R23 2.90171 0.00000 0.00000 0.00001 0.00001 2.90171 R24 2.84683 0.00000 0.00000 0.00000 0.00000 2.84683 R25 2.06379 0.00000 0.00000 -0.00001 -0.00001 2.06379 R26 2.06364 0.00000 0.00000 0.00000 0.00000 2.06364 R27 2.06424 0.00000 0.00000 0.00000 0.00000 2.06424 R28 2.06410 0.00000 0.00000 0.00000 0.00000 2.06411 R29 2.58135 0.00000 0.00000 0.00000 0.00000 2.58135 R30 2.04049 0.00000 0.00000 -0.00001 -0.00001 2.04048 R31 2.78674 0.00000 0.00000 0.00001 0.00001 2.78675 R32 2.71258 0.00000 0.00000 0.00000 0.00000 2.71258 R33 2.64609 0.00000 0.00000 0.00001 0.00001 2.64609 R34 2.64535 0.00000 0.00000 0.00001 0.00001 2.64536 R35 2.61841 0.00000 0.00000 0.00000 0.00000 2.61840 R36 2.04922 0.00000 0.00000 0.00000 0.00000 2.04921 R37 2.64503 0.00000 0.00000 0.00000 0.00000 2.64503 R38 2.04820 0.00000 0.00000 0.00000 0.00000 2.04820 R39 2.64400 0.00000 0.00000 -0.00001 -0.00001 2.64399 R40 2.61939 0.00000 0.00000 0.00000 0.00000 2.61939 R41 2.04843 0.00000 0.00000 0.00000 0.00000 2.04843 R42 2.04765 0.00000 0.00000 0.00000 0.00000 2.04765 R43 2.63380 0.00000 0.00000 0.00000 0.00000 2.63380 R44 2.63595 0.00000 0.00000 0.00000 0.00000 2.63594 R45 2.61785 0.00000 0.00000 0.00000 0.00000 2.61785 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61717 0.00000 0.00000 0.00000 0.00000 2.61718 R48 2.62746 0.00000 0.00000 0.00000 0.00000 2.62747 R49 2.04688 0.00000 0.00000 0.00000 0.00000 2.04688 R50 2.61597 0.00000 0.00000 0.00000 0.00000 2.61597 R51 2.04730 0.00000 0.00000 0.00000 0.00000 2.04730 A1 1.56332 0.00000 0.00000 0.00001 0.00001 1.56333 A2 1.86064 0.00000 0.00000 -0.00001 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0.00000 0.00001 0.00001 -3.13977 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000217 0.000006 NO RMS Displacement 0.000042 0.000004 NO Predicted change in Energy=-1.595810D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992897 7.927693 6.677254 2 9 0 -2.006996 10.812393 2.835635 3 9 0 2.412005 9.469343 -0.000139 4 8 0 1.072985 8.393439 4.471196 5 7 0 1.117257 11.169723 5.084447 6 7 0 2.151790 10.906555 5.914726 7 7 0 2.699649 12.550898 4.462396 8 7 0 -0.511379 7.358203 6.486232 9 7 0 3.789783 4.281874 11.978609 10 6 0 3.071526 11.759349 5.503183 11 6 0 1.464057 12.145365 4.227319 12 6 0 -0.104881 10.396158 5.145310 13 6 0 -0.064480 9.169042 4.193428 14 6 0 -1.365198 8.319465 4.372169 15 6 0 -1.373780 7.104256 3.433545 16 6 0 -1.499377 7.859333 5.800368 17 6 0 -2.209266 7.235658 8.040546 18 6 0 -0.890952 7.007093 7.765336 19 6 0 2.997856 4.744214 11.268422 20 6 0 0.109688 6.428961 8.681402 21 6 0 -0.108409 6.398394 10.064228 22 6 0 0.832813 5.843544 10.916359 23 6 0 2.017520 5.316152 10.389614 24 6 0 2.251317 5.348960 9.010537 25 6 0 1.300631 5.902632 8.167343 26 6 0 0.062459 9.652396 2.751346 27 6 0 1.187968 9.325434 1.997120 28 6 0 1.313241 9.799620 0.701539 29 6 0 0.352932 10.600216 0.105769 30 6 0 -0.775595 10.932563 0.846830 31 6 0 -0.899258 10.457758 2.141273 32 1 0 4.042608 11.816673 5.974271 33 1 0 0.794567 12.524794 3.468868 34 1 0 0.904675 7.946544 5.320398 35 1 0 -2.219799 8.957053 4.135861 36 1 0 -2.757772 7.022042 8.945767 37 1 0 -1.011595 6.825496 10.485841 38 1 0 0.658211 5.825340 11.985909 39 1 0 3.170051 4.940504 8.605437 40 1 0 1.475464 5.924342 7.098191 41 1 0 1.961273 8.705413 2.430139 42 1 0 0.485434 10.953731 -0.909471 43 1 0 -1.558915 11.555843 0.432515 44 1 0 -0.946200 11.045191 4.900690 45 1 0 -0.210308 10.061456 6.177610 46 1 0 -0.494630 6.482311 3.614687 47 1 0 -2.270409 6.502930 3.599934 48 1 0 -1.365031 7.426660 2.389969 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.904236 0.000000 3 F 8.727956 5.419683 0.000000 4 O 4.649194 4.244135 4.789925 0.000000 5 N 5.471851 3.865979 5.515494 2.843552 0.000000 6 N 5.993569 5.175438 6.092529 3.092467 1.352360 7 N 7.660594 5.274586 5.430740 4.464368 2.190561 8 N 2.553182 5.243582 7.421327 2.764470 4.375516 9 N 9.348856 12.642954 13.126252 8.980379 10.105163 10 C 7.268923 5.814114 5.997137 4.048273 2.083786 11 C 6.607221 3.970114 5.092258 3.780127 1.344179 12 C 4.096439 3.020908 5.802528 2.419232 1.447662 13 C 4.035587 2.884020 4.879463 1.404472 2.488602 14 C 2.848913 2.997921 5.891227 2.441314 3.846283 15 C 3.717693 3.809033 5.631694 2.953874 5.045667 16 C 1.733264 4.215196 7.178921 2.944319 4.279953 17 C 1.718009 6.318627 9.539293 4.985368 5.939793 18 C 2.539606 6.326753 8.790608 4.078034 5.342991 19 C 8.191610 11.531835 12.233173 7.951367 9.114020 20 C 3.986081 7.607090 9.482285 4.744781 6.035570 21 C 4.704318 8.679894 10.820105 6.054576 7.004716 22 C 6.078630 9.902124 11.610779 6.935400 7.903182 23 C 6.760624 10.171921 11.196051 6.737173 7.951072 24 C 6.292524 9.279641 9.909372 5.591327 7.112071 25 C 4.975502 7.967011 8.981333 4.462897 6.105745 26 C 5.265221 2.373887 3.622781 2.358818 2.976280 27 C 6.429383 3.622423 2.346917 2.646297 3.596941 28 C 7.599744 4.074807 1.344885 4.030556 4.596245 29 C 7.843556 3.614755 2.351567 4.944219 5.069100 30 C 6.923837 2.342251 3.608207 4.795877 4.647207 31 C 5.599971 1.354618 4.065350 3.685064 3.638063 32 H 8.069490 6.888927 6.622869 4.774559 3.125381 33 H 6.765498 3.343958 4.897539 4.260314 2.133177 34 H 4.127042 4.781732 5.735771 0.974263 3.238788 35 H 2.848849 2.275557 6.230774 3.357460 4.114811 36 H 2.453903 7.229394 10.618150 6.047910 6.865049 37 H 4.432350 8.683998 11.343136 6.555903 7.251163 38 H 6.777337 10.756465 12.649897 7.952238 8.740900 39 H 7.114993 9.724788 9.754022 5.780345 7.444091 40 H 4.914962 7.361382 7.989394 3.627606 5.630052 41 H 6.571654 4.511202 2.587082 2.247732 3.718943 42 H 8.877730 4.500889 2.596531 5.987645 6.030996 43 H 7.363188 2.555089 4.506537 5.765296 5.380656 44 H 4.130852 2.333224 6.146459 3.360559 2.075363 45 H 3.541947 3.867918 6.737336 2.709422 2.045896 46 H 4.208300 4.652288 5.517051 2.615996 5.170126 47 H 3.467252 4.384633 6.609472 3.938452 5.954747 48 H 4.613219 3.474755 4.914383 3.348147 5.237602 6 7 8 9 10 6 N 0.000000 7 N 2.261255 0.000000 8 N 4.473242 6.432006 0.000000 9 N 9.129080 11.227583 7.624303 0.000000 10 C 1.320052 1.359441 5.759659 9.917644 0.000000 11 C 2.203399 1.321517 5.649952 11.283882 2.088252 12 C 2.438251 3.602036 3.345517 9.962272 3.475042 13 C 3.300556 4.376037 2.955640 9.967387 4.273135 14 C 4.630521 5.868232 2.474327 10.036628 5.726824 15 C 5.748337 6.878755 3.182314 10.375276 6.761215 16 C 4.757065 6.436830 1.302951 8.885049 6.015945 17 C 6.083865 8.071703 2.305153 7.760268 7.401943 18 C 5.280989 7.384823 1.379660 6.862053 6.588057 19 C 8.206847 10.361237 6.482052 1.159859 9.080502 20 C 5.645665 7.873121 2.463328 5.387454 6.876525 21 C 6.530726 8.781743 3.726348 4.831192 7.723661 22 C 7.238102 9.493541 4.871044 3.508683 8.325326 23 C 7.162071 9.377567 5.079537 2.595295 8.154932 24 C 6.362454 8.529625 4.247548 3.509274 7.353051 25 C 5.553198 7.738432 2.868485 4.832027 6.673451 26 C 3.993143 4.275953 4.420632 11.308309 4.589809 27 C 4.333189 4.332018 5.187476 11.482032 4.665212 28 C 5.394977 4.861656 6.538534 12.796526 5.476120 29 C 6.088819 5.319064 7.208883 13.881561 6.153570 30 C 5.852677 5.269597 6.681970 13.747395 6.096355 31 C 4.873322 4.766653 5.351295 12.526046 5.363181 32 H 2.099298 2.151370 6.393657 9.637903 1.080838 33 H 3.231559 2.148748 6.124022 12.220178 3.147838 34 H 3.266526 5.015793 1.926271 8.129295 4.389321 35 H 5.106439 6.101092 3.316514 10.930740 6.141706 36 H 6.955606 8.969522 3.347925 7.718622 8.262819 37 H 6.896169 9.101399 4.065816 5.634856 8.114287 38 H 8.056600 10.295818 5.827869 3.491287 9.113851 39 H 6.623485 8.677797 4.887661 3.492299 7.492018 40 H 5.165312 7.235833 2.525469 5.645552 6.256098 41 H 4.125975 4.411692 4.937700 10.681032 4.472448 42 H 7.024858 6.025831 8.283591 14.884052 6.961252 43 H 6.651732 5.946885 7.440766 14.657131 6.869794 44 H 3.262672 3.968813 4.036940 10.875152 4.124941 45 H 2.522461 4.196086 2.737420 9.113501 3.756078 46 H 5.645144 6.910122 3.002206 9.651596 6.643118 47 H 6.656277 7.875483 3.486602 10.576447 7.732306 48 H 6.074669 6.861078 4.184827 11.331540 6.938827 11 12 13 14 15 11 C 0.000000 12 C 2.522696 0.000000 13 C 3.346053 1.553552 0.000000 14 C 4.760585 2.549275 1.563840 0.000000 15 C 5.839193 3.921334 2.560279 1.535520 0.000000 16 C 5.443023 2.968031 2.521215 1.506478 2.487522 17 C 7.220750 4.774892 4.810239 3.917152 4.683990 18 C 6.668243 4.355251 4.256243 3.668898 4.359699 19 C 10.329894 8.891791 8.888900 8.909375 9.277192 20 C 7.372276 5.318707 5.261206 4.931408 5.495153 21 C 8.340853 6.338603 6.491896 6.137553 6.787147 22 C 9.211660 7.410167 7.553931 7.334021 7.902592 23 C 9.215115 7.603537 7.587635 7.528101 7.942615 24 C 8.348058 6.779813 6.569664 6.589199 6.879334 25 C 7.383916 5.594634 5.322121 5.229826 5.568234 26 C 3.218364 2.512419 1.526219 2.538105 3.003531 27 C 3.605831 3.567773 2.533151 3.629254 3.682323 28 C 4.237497 4.702555 3.806446 4.778956 4.684968 29 C 4.539742 5.064406 4.351028 5.133806 5.126145 30 C 4.232568 4.383437 3.849079 4.427633 4.658847 31 C 3.575593 3.107904 2.563003 3.125107 3.625067 32 H 3.131901 4.461692 5.200915 6.636381 7.615734 33 H 1.080477 2.854917 3.538929 4.813038 5.838254 34 H 4.374681 2.655272 1.924532 2.488077 3.075877 35 H 4.872833 2.750072 2.166485 1.092110 2.154495 36 H 8.144694 5.732886 5.869256 4.953824 5.683906 37 H 8.578984 6.487915 6.781128 6.303488 7.067090 38 H 10.039314 8.262475 8.510311 8.263406 8.882993 39 H 8.601649 7.243054 6.914373 7.064447 7.216418 40 H 6.851508 5.129169 4.619216 4.608380 4.789574 41 H 3.912844 3.807855 2.725402 3.871155 3.833159 42 H 5.363236 6.108987 5.433884 6.185460 6.094007 43 H 4.887374 5.066509 4.698363 5.102209 5.371878 44 H 2.733706 1.090367 2.190339 2.807931 4.226855 45 H 3.309050 1.090314 2.180515 2.761869 4.198642 46 H 6.023450 4.220535 2.781815 2.169517 1.092032 47 H 6.795360 4.715392 3.510913 2.171532 1.092347 48 H 5.800497 4.242381 2.824852 2.173986 1.092278 16 17 18 19 20 16 C 0.000000 17 C 2.431319 0.000000 18 C 2.226566 1.365992 0.000000 19 C 7.734900 6.613667 5.702198 0.000000 20 C 3.596584 2.537519 1.474684 4.227595 0.000000 21 C 4.716952 3.034781 2.503555 3.719581 1.400253 22 C 5.972929 4.411635 3.775468 2.453545 2.420879 23 C 6.316448 5.202724 4.266770 1.435435 2.792159 24 C 5.538490 4.939364 3.764809 2.453789 2.421014 25 C 4.155876 3.756649 2.486862 3.720106 1.399866 26 C 3.866645 6.243156 5.748628 10.259015 6.749691 27 C 4.882210 7.240951 6.555069 10.498586 7.364229 28 C 6.137881 8.534810 7.909102 11.834444 8.745747 29 C 6.585738 8.991430 8.551418 12.879953 9.539393 30 C 5.874193 8.214139 7.955398 12.694257 9.080015 31 C 4.527795 6.848319 6.598276 11.451503 7.747417 32 H 6.812076 8.021291 7.118987 8.896022 7.198878 33 H 5.697772 7.609088 7.193444 11.234988 8.049767 34 H 2.453047 4.195377 3.175620 7.072150 3.772454 35 H 2.120042 4.267303 4.329118 9.790064 5.699097 36 H 3.489721 1.079776 2.208769 6.611390 2.940062 37 H 4.822905 2.753564 2.729227 4.584742 2.161138 38 H 6.859537 5.077136 4.648622 2.675362 3.403675 39 H 6.179930 5.875703 4.633391 2.675756 3.403983 40 H 3.778652 4.023035 2.686514 4.593605 2.150939 41 H 4.904120 7.143546 6.283614 9.740680 6.905715 42 H 7.650929 10.059239 9.629261 13.898613 10.611295 43 H 6.517789 8.773203 8.654915 13.585997 9.854607 44 H 3.356354 5.095741 4.951311 9.788048 6.059559 45 H 2.579411 3.930840 3.509029 8.030053 4.423392 46 H 2.771806 4.805803 4.202422 8.590581 5.102906 47 H 2.697448 4.501074 4.416747 9.468548 5.611742 48 H 3.440359 5.716488 5.412518 10.249742 6.538526 21 22 23 24 25 21 C 0.000000 22 C 1.385600 0.000000 23 C 2.407634 1.399690 0.000000 24 C 2.789245 2.426711 1.399139 0.000000 25 C 2.414404 2.789163 2.407566 1.386121 0.000000 26 C 8.005996 9.042580 8.998245 7.904944 6.702748 27 C 8.679077 9.581363 9.337904 8.132101 7.056906 28 C 10.062274 10.964665 10.698424 9.472476 8.421693 29 C 10.818458 11.820536 11.681166 10.510683 9.378401 30 C 10.293894 11.396513 11.419732 10.343352 9.121450 31 C 8.937398 10.064451 10.147849 9.122101 7.867796 32 H 7.957162 8.390785 8.114986 7.366067 6.877781 33 H 9.046928 10.005283 10.067614 9.182854 8.135405 34 H 5.091858 5.978507 5.818447 4.709354 3.526961 35 H 6.793396 8.061484 8.385729 7.534699 6.162448 36 H 2.942620 4.261971 5.272397 5.281513 4.281316 37 H 1.084397 2.133405 3.385693 3.873407 3.401985 38 H 2.146849 1.083861 2.157580 3.408485 3.873000 39 H 3.873218 3.408596 2.157018 1.083981 2.147637 40 H 3.395696 3.872717 3.390750 2.142447 1.083570 41 H 8.239250 9.026608 8.651214 7.392668 6.419311 42 H 11.896462 12.887395 12.720020 11.529890 10.419535 43 H 11.021485 12.176276 12.282852 11.252810 9.998168 44 H 6.996908 8.149251 8.469581 7.717642 6.493473 45 H 5.341741 6.429201 6.724738 6.024342 4.851577 46 H 6.461639 7.448794 7.319184 6.159537 4.928049 47 H 6.817057 7.974638 8.117545 7.145088 5.828715 48 H 7.844149 8.946289 8.938132 7.824751 6.542665 26 27 28 29 30 26 C 0.000000 27 C 1.393747 0.000000 28 C 2.405792 1.385307 0.000000 29 C 2.825210 2.428902 1.384951 0.000000 30 C 2.443019 2.785967 2.380736 1.390396 0.000000 31 C 1.394882 2.378960 2.720502 2.394066 1.384310 32 H 5.559939 5.492992 6.270538 7.037954 7.091360 33 H 3.049834 3.543544 3.918380 3.899933 3.446112 34 H 3.196763 3.609123 4.993463 5.876968 5.634930 35 H 2.758458 4.040148 4.998686 5.055747 4.099524 36 H 7.296803 8.316140 9.604967 10.031221 9.209451 37 H 8.304660 9.118451 10.487270 11.129077 10.480183 38 H 10.013913 10.597510 11.981693 12.807434 12.337691 39 H 8.132001 8.174724 9.462048 10.593057 10.567350 40 H 5.898308 6.137671 7.480725 8.486332 8.320400 41 H 2.146030 1.081634 2.145994 3.402900 3.867494 42 H 3.908191 3.404876 2.147695 1.083163 2.162229 43 H 3.410123 3.868860 3.377273 2.162209 1.083386 44 H 2.752626 3.992863 4.928427 4.987687 4.059012 45 H 3.461361 4.469161 5.690089 6.121663 5.430985 46 H 3.332439 3.678452 4.770678 5.476131 5.248307 47 H 4.010176 4.742986 5.666693 5.989896 5.425468 48 H 2.668749 3.205850 3.956624 4.270881 3.875573 31 32 33 34 35 31 C 0.000000 32 H 6.400044 0.000000 33 H 2.983989 4.162721 0.000000 34 H 4.434773 5.025144 4.939703 0.000000 35 H 2.823885 7.125652 4.718057 3.490930 0.000000 36 H 7.845978 8.835352 8.537905 5.235601 5.212378 37 H 9.101526 8.414931 9.218576 5.622334 6.806287 38 H 10.990991 9.137286 10.837033 6.999235 8.928260 39 H 9.422568 7.413911 9.463019 4.995967 8.072191 40 H 7.124759 6.524797 7.563172 2.752389 5.623851 41 H 3.367015 5.154878 4.126479 3.169524 4.522629 42 H 3.386797 7.796413 4.661936 6.930383 6.063035 43 H 2.135601 7.883917 3.961967 6.556502 4.572226 44 H 2.821643 5.161004 2.696222 3.633662 2.562682 45 H 4.113846 4.605369 3.796721 2.539853 3.070261 46 H 4.258973 7.389829 6.180202 2.647920 3.061402 47 H 4.432652 8.586473 6.758262 3.889110 2.512468 48 H 3.076743 7.833389 5.640820 3.742894 2.474039 36 37 38 39 40 36 H 0.000000 37 H 2.336577 0.000000 38 H 4.726891 2.457391 0.000000 39 H 6.291877 4.957346 4.303472 0.000000 40 H 4.747502 4.298105 4.956561 2.472115 0.000000 41 H 8.219279 8.790129 10.065066 7.332803 5.455372 42 H 11.095147 12.212148 13.878800 11.571497 9.507763 43 H 9.719469 11.124078 13.085688 11.529201 9.238641 44 H 5.985831 7.000286 8.945463 8.242322 6.075899 45 H 4.836353 5.447417 7.241225 6.598888 4.561250 46 H 5.816661 6.899115 8.475731 6.380802 4.040717 47 H 5.393045 7.007451 8.908453 7.556113 5.157919 48 H 6.714308 8.125851 9.936790 8.085788 5.700238 41 42 43 44 45 41 H 0.000000 42 H 4.287893 0.000000 43 H 4.950472 2.518497 0.000000 44 H 4.475666 5.984640 4.538808 0.000000 45 H 4.538519 7.176833 6.087532 1.771946 0.000000 46 H 3.518067 6.436003 6.082734 4.762100 4.411314 47 H 4.911872 6.909344 6.005888 4.906896 4.852992 48 H 3.563863 5.172113 4.573770 4.424127 4.756233 46 47 48 46 H 0.000000 47 H 1.775961 0.000000 48 H 1.774635 1.771158 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2319103 0.0729727 0.0655468 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.4703465642 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4278906229 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-13308.chk" B after Tr= -0.000037 -0.000013 0.000015 Rot= 1.000000 0.000001 0.000000 0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 6.00D-15 for 3668. Iteration 1 A*A^-1 deviation from orthogonality is 2.82D-15 for 3647 3506. Iteration 1 A^-1*A deviation from unit magnitude is 6.00D-15 for 3668. Iteration 1 A^-1*A deviation from orthogonality is 2.93D-15 for 3647 3506. Error on total polarization charges = 0.01037 SCF Done: E(RwB97XD) = -1794.99735037 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 -0.000002376 0.000004036 0.000000039 2 9 -0.000000478 0.000000794 0.000002446 3 9 -0.000002309 -0.000000005 -0.000000465 4 8 -0.000001675 0.000003507 -0.000002054 5 7 0.000004053 -0.000001886 0.000000446 6 7 -0.000002002 -0.000003279 0.000002122 7 7 -0.000000655 0.000000186 -0.000000384 8 7 -0.000002835 -0.000002778 0.000006845 9 7 -0.000000999 -0.000003322 -0.000004320 10 6 -0.000000842 -0.000001541 -0.000005512 11 6 0.000006293 -0.000000908 0.000002859 12 6 0.000002669 0.000001573 0.000000352 13 6 -0.000000159 -0.000000890 -0.000002313 14 6 0.000000725 0.000001068 -0.000001000 15 6 -0.000000692 0.000002633 0.000000658 16 6 -0.000000766 -0.000001910 0.000004002 17 6 0.000003857 0.000000146 -0.000001786 18 6 0.000007481 0.000003076 -0.000003638 19 6 0.000001853 -0.000002160 0.000003439 20 6 -0.000000049 0.000000799 -0.000001876 21 6 0.000001908 0.000000048 -0.000004848 22 6 0.000000579 -0.000001725 -0.000001442 23 6 -0.000000068 -0.000002264 0.000000607 24 6 -0.000003126 -0.000001109 -0.000004013 25 6 -0.000004532 0.000000404 -0.000000311 26 6 -0.000001890 -0.000000010 0.000000885 27 6 -0.000000036 -0.000000365 -0.000000207 28 6 -0.000001792 0.000001694 -0.000001641 29 6 -0.000000217 0.000000089 0.000000409 30 6 0.000001074 0.000000678 0.000000339 31 6 0.000000408 0.000002596 0.000001173 32 1 0.000001733 -0.000002732 -0.000001531 33 1 0.000002447 -0.000000379 -0.000000274 34 1 0.000000399 -0.000003392 0.000004311 35 1 -0.000001293 0.000003973 -0.000000087 36 1 -0.000001677 0.000000963 0.000001924 37 1 0.000000441 -0.000000539 0.000000840 38 1 0.000001352 -0.000000947 -0.000000222 39 1 -0.000000504 -0.000002419 -0.000001450 40 1 -0.000001152 -0.000000958 0.000000395 41 1 -0.000000664 -0.000001154 -0.000000860 42 1 -0.000001166 0.000000212 0.000001218 43 1 0.000000014 0.000001965 0.000001040 44 1 0.000000135 0.000001219 0.000000284 45 1 0.000003001 0.000000520 0.000001092 46 1 -0.000002001 0.000001175 0.000000146 47 1 -0.000002694 0.000001349 0.000001397 48 1 -0.000001773 0.000001971 0.000000967 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007481 RMS 0.000002176 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000009094 RMS 0.000001346 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= 9.17D-10 DEPred=-1.60D-11 R=-5.74D+01 Trust test=-5.74D+01 RLast= 2.49D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 ITU= 0 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 0 -1 ITU= -1 0 0 0 -1 0 0 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 ITU= 0 -1 0 -1 0 0 0 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 ITU= -1 -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 Eigenvalues --- 0.00019 0.00189 0.00321 0.00451 0.00585 Eigenvalues --- 0.00660 0.00763 0.00822 0.01198 0.01395 Eigenvalues --- 0.01484 0.01642 0.01729 0.01793 0.01861 Eigenvalues --- 0.01938 0.01980 0.02056 0.02086 0.02142 Eigenvalues --- 0.02155 0.02195 0.02252 0.02281 0.02303 Eigenvalues --- 0.02397 0.02440 0.02557 0.02703 0.02827 Eigenvalues --- 0.03061 0.03471 0.03789 0.04165 0.04476 Eigenvalues --- 0.04633 0.04833 0.05198 0.05384 0.05434 Eigenvalues --- 0.05572 0.05739 0.06644 0.06949 0.07054 Eigenvalues --- 0.07722 0.08223 0.08375 0.08616 0.10322 Eigenvalues --- 0.10673 0.12724 0.13089 0.13134 0.13334 Eigenvalues --- 0.13946 0.14293 0.14390 0.14807 0.15252 Eigenvalues --- 0.15598 0.15796 0.15893 0.16069 0.16488 Eigenvalues --- 0.17049 0.17187 0.17708 0.19090 0.19510 Eigenvalues --- 0.19570 0.20404 0.20954 0.21178 0.21585 Eigenvalues --- 0.22085 0.22268 0.22528 0.22878 0.23419 Eigenvalues --- 0.23812 0.24340 0.25062 0.25835 0.26682 Eigenvalues --- 0.27475 0.27750 0.28717 0.29152 0.30353 Eigenvalues --- 0.30911 0.31423 0.32605 0.32977 0.33738 Eigenvalues --- 0.33771 0.34132 0.34544 0.34593 0.34843 Eigenvalues --- 0.35014 0.35431 0.35457 0.35503 0.35557 Eigenvalues --- 0.35708 0.35854 0.35944 0.36025 0.36499 Eigenvalues --- 0.37113 0.37198 0.37836 0.38579 0.38630 Eigenvalues --- 0.39900 0.42153 0.42375 0.43289 0.44292 Eigenvalues --- 0.44497 0.45344 0.45967 0.46664 0.47359 Eigenvalues --- 0.47836 0.48557 0.49374 0.49841 0.50285 Eigenvalues --- 0.50954 0.51400 0.53295 0.54085 0.58003 Eigenvalues --- 0.60798 0.64844 1.25809 En-DIIS/RFO-DIIS IScMMF= 0 using points: 209 208 207 206 205 RFO step: Lambda=-7.49089200D-10. DidBck=T Rises=F RFO-DIIS coefs: 0.01302 0.96091 0.02101 0.00108 0.00398 Iteration 1 RMS(Cart)= 0.00004078 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27539 0.00000 0.00000 0.00000 0.00000 3.27539 R2 3.24657 0.00000 0.00001 0.00000 0.00000 3.24657 R3 2.55986 0.00000 0.00000 0.00000 0.00000 2.55986 R4 2.54146 0.00000 0.00000 0.00000 0.00000 2.54146 R5 2.65407 0.00000 0.00000 0.00000 0.00000 2.65406 R6 1.84109 0.00001 0.00001 0.00000 0.00001 1.84110 R7 2.55559 0.00000 0.00000 0.00000 -0.00001 2.55558 R8 2.54013 0.00000 0.00000 0.00000 0.00000 2.54013 R9 2.73569 0.00000 -0.00001 0.00000 0.00000 2.73568 R10 2.49454 0.00000 0.00000 0.00000 0.00000 2.49454 R11 2.56897 0.00000 0.00000 0.00000 0.00000 2.56897 R12 2.49731 -0.00001 -0.00001 0.00000 -0.00001 2.49730 R13 2.46222 0.00000 0.00000 0.00000 0.00000 2.46222 R14 2.60718 -0.00001 -0.00002 0.00000 -0.00002 2.60716 R15 2.19182 0.00000 0.00000 0.00000 0.00000 2.19181 R16 2.04249 0.00000 0.00000 0.00000 0.00000 2.04249 R17 2.04181 0.00000 0.00000 0.00000 0.00000 2.04181 R18 2.93579 0.00000 0.00000 0.00000 0.00000 2.93579 R19 2.06049 0.00000 0.00000 0.00000 0.00000 2.06050 R20 2.06039 0.00000 0.00000 0.00000 0.00000 2.06040 R21 2.95523 0.00000 -0.00001 0.00000 -0.00001 2.95522 R22 2.88414 0.00000 0.00000 0.00000 0.00000 2.88413 R23 2.90171 0.00000 -0.00001 0.00000 -0.00001 2.90171 R24 2.84683 0.00000 0.00000 0.00000 0.00000 2.84683 R25 2.06379 0.00000 0.00001 0.00000 0.00000 2.06379 R26 2.06364 0.00000 0.00000 0.00000 0.00000 2.06364 R27 2.06424 0.00000 0.00000 0.00000 0.00000 2.06424 R28 2.06411 0.00000 0.00000 0.00000 0.00000 2.06410 R29 2.58135 0.00000 0.00000 0.00000 0.00000 2.58135 R30 2.04048 0.00000 0.00001 0.00000 0.00001 2.04049 R31 2.78675 0.00000 -0.00001 0.00000 -0.00001 2.78674 R32 2.71258 0.00000 0.00000 0.00000 0.00000 2.71258 R33 2.64609 0.00000 -0.00001 0.00000 -0.00001 2.64609 R34 2.64536 0.00000 -0.00001 0.00000 -0.00001 2.64535 R35 2.61840 0.00000 0.00000 0.00000 0.00000 2.61841 R36 2.04921 0.00000 0.00000 0.00000 0.00000 2.04922 R37 2.64503 0.00000 0.00000 0.00000 0.00000 2.64503 R38 2.04820 0.00000 0.00000 0.00000 0.00000 2.04820 R39 2.64399 0.00000 0.00001 0.00000 0.00001 2.64400 R40 2.61939 0.00000 0.00000 0.00000 0.00000 2.61939 R41 2.04843 0.00000 0.00000 0.00000 0.00000 2.04843 R42 2.04765 0.00000 0.00000 0.00000 0.00000 2.04765 R43 2.63380 0.00000 0.00000 0.00000 0.00000 2.63380 R44 2.63594 0.00000 0.00000 0.00000 0.00000 2.63595 R45 2.61785 0.00000 0.00000 0.00000 0.00000 2.61785 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61718 0.00000 0.00000 0.00000 0.00000 2.61717 R48 2.62747 0.00000 0.00000 0.00000 0.00000 2.62747 R49 2.04688 0.00000 0.00000 0.00000 0.00000 2.04688 R50 2.61597 0.00000 0.00000 0.00000 0.00000 2.61597 R51 2.04730 0.00000 0.00000 0.00000 0.00000 2.04730 A1 1.56333 0.00000 -0.00001 0.00000 -0.00001 1.56333 A2 1.86062 0.00000 0.00001 0.00000 0.00001 1.86064 A3 1.91279 0.00000 0.00000 0.00000 0.00000 1.91279 A4 2.11299 0.00000 -0.00001 0.00000 -0.00001 2.11298 A5 2.25553 0.00000 0.00001 0.00000 0.00001 2.25553 A6 1.78838 0.00000 -0.00001 0.00000 -0.00001 1.78838 A7 1.78572 0.00000 -0.00001 0.00000 -0.00001 1.78572 A8 1.95766 0.00000 0.00000 0.00000 0.00000 1.95767 A9 2.00893 0.00000 0.00001 0.00000 0.00001 2.00894 A10 2.12277 0.00000 0.00000 0.00000 0.00000 2.12277 A11 2.15146 0.00000 0.00000 0.00000 0.00000 2.15146 A12 1.92893 0.00000 0.00000 0.00000 0.00000 1.92894 A13 2.14437 0.00000 0.00000 0.00000 0.00000 2.14437 A14 2.20986 0.00000 -0.00001 0.00000 0.00000 2.20985 A15 1.95450 0.00000 -0.00001 0.00000 -0.00001 1.95449 A16 1.90063 0.00000 0.00001 0.00000 0.00001 1.90065 A17 1.86029 0.00000 -0.00001 0.00000 -0.00002 1.86028 A18 1.93133 0.00000 0.00000 0.00000 0.00000 1.93134 A19 1.91787 0.00000 0.00000 0.00000 0.00000 1.91787 A20 1.89708 0.00000 0.00001 0.00000 0.00001 1.89709 A21 1.91355 0.00000 -0.00001 0.00000 -0.00001 1.91354 A22 1.92944 0.00000 0.00001 0.00000 0.00001 1.92945 A23 1.86963 0.00000 0.00001 0.00000 0.00001 1.86964 A24 1.91500 0.00000 0.00000 0.00000 0.00000 1.91501 A25 1.90810 0.00000 -0.00001 0.00000 -0.00001 1.90809 A26 1.92754 0.00000 0.00000 0.00000 0.00000 1.92754 A27 1.94413 0.00000 -0.00001 0.00000 0.00000 1.94412 A28 1.92663 0.00000 0.00000 0.00000 0.00000 1.92663 A29 1.88490 0.00000 -0.00001 0.00000 -0.00001 1.88490 A30 1.91484 0.00000 0.00000 0.00000 0.00000 1.91484 A31 1.90222 0.00000 0.00001 0.00000 0.00000 1.90222 A32 1.88994 0.00000 0.00001 0.00000 0.00001 1.88995 A33 1.92285 0.00000 -0.00001 0.00000 0.00000 1.92285 A34 1.92531 0.00000 0.00000 0.00000 0.00000 1.92531 A35 1.92877 0.00000 0.00000 0.00000 0.00000 1.92877 A36 1.89867 0.00000 0.00000 0.00000 0.00000 1.89867 A37 1.89667 0.00000 0.00000 0.00000 0.00000 1.89667 A38 1.89082 0.00000 0.00001 0.00000 0.00000 1.89083 A39 1.98477 0.00000 0.00000 0.00000 0.00000 1.98477 A40 2.14639 0.00000 0.00000 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-0.00001 2.09847 A60 2.08788 0.00000 0.00000 0.00000 0.00000 2.08788 A61 2.09572 0.00000 -0.00001 0.00000 -0.00001 2.09572 A62 2.09958 0.00000 0.00000 0.00000 0.00000 2.09958 A63 2.10633 0.00000 0.00000 0.00000 0.00000 2.10633 A64 2.08526 0.00000 0.00000 0.00000 0.00000 2.08526 A65 2.09158 0.00000 0.00000 0.00000 0.00000 2.09158 A66 2.09924 0.00000 0.00001 0.00000 0.00000 2.09924 A67 2.13976 0.00000 -0.00001 0.00000 -0.00001 2.13976 A68 2.04377 0.00000 0.00000 0.00000 0.00000 2.04377 A69 2.09304 0.00000 0.00000 0.00000 0.00000 2.09304 A70 2.08884 0.00000 0.00000 0.00000 0.00000 2.08884 A71 2.10130 0.00000 0.00000 0.00000 0.00000 2.10130 A72 2.06890 0.00000 0.00000 0.00000 0.00000 2.06891 A73 2.07604 0.00000 0.00000 0.00000 0.00000 2.07603 A74 2.13824 0.00000 0.00000 0.00000 0.00000 2.13824 A75 2.06201 0.00000 0.00000 0.00000 0.00000 2.06201 A76 2.10255 0.00000 0.00000 0.00000 0.00000 2.10255 A77 2.11863 0.00000 0.00000 0.00000 0.00000 2.11863 A78 2.08163 0.00000 0.00000 0.00000 0.00000 2.08163 A79 2.11828 0.00000 0.00000 0.00000 0.00000 2.11828 A80 2.08327 0.00000 0.00000 0.00000 0.00000 2.08327 A81 2.08377 0.00000 0.00000 0.00000 0.00000 2.08377 A82 2.05169 0.00000 0.00000 0.00000 0.00000 2.05169 A83 2.14768 0.00000 0.00000 0.00000 0.00000 2.14768 A84 3.14146 0.00000 0.00003 0.00000 0.00003 3.14150 A85 3.14187 0.00000 0.00002 0.00000 0.00002 3.14189 D1 0.00026 0.00000 -0.00001 0.00000 0.00000 0.00026 D2 3.12760 0.00000 0.00002 0.00000 0.00002 3.12762 D3 0.00805 0.00000 0.00001 0.00000 0.00001 0.00807 D4 -3.11311 0.00000 0.00002 0.00000 0.00002 -3.11309 D5 1.26434 0.00000 0.00001 0.00000 0.00001 1.26435 D6 -0.84910 0.00000 0.00001 0.00000 0.00001 -0.84909 D7 -2.95012 0.00000 0.00000 0.00000 0.00000 -2.95012 D8 0.00509 0.00000 -0.00001 0.00000 -0.00001 0.00508 D9 3.08667 0.00000 0.00000 0.00000 0.00000 3.08667 D10 -0.00609 0.00000 0.00000 0.00000 0.00000 -0.00609 D11 -3.14014 0.00000 -0.00002 0.00000 -0.00002 -3.14016 D12 -3.08130 0.00000 -0.00001 0.00000 -0.00001 -3.08132 D13 0.06783 0.00000 -0.00003 0.00000 -0.00003 0.06780 D14 -1.58263 0.00000 -0.00003 0.00000 -0.00003 -1.58266 D15 2.55894 0.00000 -0.00004 0.00000 -0.00004 2.55890 D16 0.51524 0.00000 -0.00005 0.00000 -0.00005 0.51520 D17 1.48595 0.00000 -0.00002 0.00000 -0.00002 1.48593 D18 -0.65567 0.00000 -0.00003 0.00000 -0.00003 -0.65569 D19 -2.69936 0.00000 -0.00003 0.00000 -0.00004 -2.69940 D20 -0.00263 0.00000 0.00001 0.00000 0.00002 -0.00262 D21 3.13199 0.00000 0.00001 0.00000 0.00001 3.13199 D22 -0.00084 0.00000 -0.00002 0.00000 -0.00002 -0.00086 D23 -3.13533 0.00000 -0.00001 0.00000 -0.00001 -3.13534 D24 0.00411 0.00000 0.00001 0.00000 0.00001 0.00412 D25 3.13781 0.00000 0.00002 0.00000 0.00003 3.13784 D26 -0.00852 0.00000 -0.00001 0.00000 -0.00001 -0.00853 D27 -3.13581 0.00000 -0.00003 0.00000 -0.00003 -3.13584 D28 0.01514 0.00000 0.00002 0.00000 0.00002 0.01515 D29 -3.13630 0.00000 0.00000 0.00000 0.00000 -3.13630 D30 0.95264 0.00000 0.00001 -0.00001 0.00000 0.95265 D31 3.07478 0.00000 0.00001 -0.00001 0.00001 3.07478 D32 -1.09210 0.00000 0.00001 -0.00001 0.00000 -1.09209 D33 3.07674 0.00000 0.00002 -0.00001 0.00001 3.07675 D34 -1.08432 0.00000 0.00003 -0.00001 0.00002 -1.08430 D35 1.03199 0.00000 0.00002 -0.00001 0.00002 1.03201 D36 -1.11131 0.00000 0.00003 0.00000 0.00003 -1.11128 D37 1.01082 0.00000 0.00004 0.00000 0.00003 1.01085 D38 3.12713 0.00000 0.00003 0.00000 0.00003 3.12716 D39 -1.04229 0.00000 0.00000 0.00000 -0.00001 -1.04229 D40 1.08951 0.00000 -0.00001 0.00000 -0.00001 1.08950 D41 -3.13056 0.00000 -0.00001 0.00000 -0.00001 -3.13056 D42 3.12832 0.00000 0.00000 0.00000 0.00000 3.12832 D43 -1.02307 0.00000 0.00000 0.00000 0.00000 -1.02308 D44 1.04005 0.00000 0.00000 0.00000 0.00000 1.04005 D45 1.02375 0.00000 0.00001 0.00000 0.00001 1.02375 D46 -3.12765 0.00000 0.00000 0.00000 0.00000 -3.12764 D47 -1.06452 0.00000 0.00001 0.00000 0.00001 -1.06452 D48 -0.02879 0.00000 -0.00001 -0.00001 -0.00002 -0.02881 D49 -3.13851 0.00000 0.00001 -0.00001 0.00000 -3.13851 D50 2.04347 0.00000 -0.00002 -0.00001 -0.00004 2.04343 D51 -1.06625 0.00000 0.00000 -0.00001 -0.00001 -1.06626 D52 -2.13102 0.00000 -0.00002 -0.00001 -0.00004 -2.13106 D53 1.04244 0.00000 0.00000 -0.00001 -0.00001 1.04243 D54 1.00708 0.00000 -0.00005 0.00001 -0.00004 1.00705 D55 3.10356 0.00000 -0.00005 0.00001 -0.00004 3.10352 D56 -1.08912 0.00000 -0.00005 0.00001 -0.00003 -1.08916 D57 -1.13151 0.00000 -0.00004 0.00001 -0.00004 -1.13154 D58 0.96496 0.00000 -0.00005 0.00001 -0.00004 0.96493 D59 3.05547 0.00000 -0.00004 0.00001 -0.00003 3.05544 D60 3.08505 0.00000 -0.00006 0.00001 -0.00005 3.08501 D61 -1.10166 0.00000 -0.00006 0.00001 -0.00005 -1.10171 D62 0.98885 0.00000 -0.00005 0.00001 -0.00004 0.98881 D63 2.36969 0.00000 -0.00003 0.00001 -0.00002 2.36967 D64 -0.78751 0.00000 0.00000 0.00001 0.00000 -0.78751 D65 -1.76455 0.00000 -0.00004 0.00001 -0.00002 -1.76457 D66 1.36143 0.00000 -0.00001 0.00001 0.00000 1.36143 D67 0.30966 0.00000 -0.00003 0.00001 -0.00002 0.30965 D68 -2.84754 0.00000 0.00000 0.00001 0.00001 -2.84753 D69 -0.01464 0.00000 -0.00002 0.00000 -0.00002 -0.01466 D70 3.13764 0.00000 0.00000 0.00000 0.00000 3.13764 D71 3.10447 0.00000 -0.00003 0.00000 -0.00002 3.10445 D72 -0.02644 0.00000 -0.00001 0.00000 0.00000 -0.02645 D73 2.83199 0.00000 -0.00002 0.00000 -0.00002 2.83198 D74 -0.30738 0.00000 -0.00002 0.00000 -0.00002 -0.30740 D75 -0.32077 0.00000 -0.00004 0.00000 -0.00004 -0.32081 D76 2.82305 0.00000 -0.00004 0.00000 -0.00004 2.82300 D77 3.13258 0.00000 0.00001 0.00000 0.00001 3.13259 D78 -0.02756 0.00000 0.00002 0.00000 0.00002 -0.02754 D79 -0.01122 0.00000 0.00001 0.00000 0.00001 -0.01121 D80 3.11183 0.00000 0.00002 0.00000 0.00002 3.11185 D81 -3.13623 0.00000 0.00000 0.00000 0.00000 -3.13623 D82 -0.00115 0.00000 0.00000 0.00000 0.00000 -0.00115 D83 0.00754 0.00000 -0.00001 0.00000 -0.00001 0.00753 D84 -3.14056 0.00000 0.00000 0.00000 -0.00001 -3.14057 D85 0.00728 0.00000 0.00000 0.00000 -0.00001 0.00728 D86 3.13922 0.00000 -0.00001 0.00000 -0.00001 3.13921 D87 -3.11601 0.00000 -0.00001 0.00000 -0.00002 -3.11603 D88 0.01593 0.00000 -0.00002 0.00000 -0.00002 0.01590 D89 3.13798 0.00000 -0.00001 0.00000 -0.00001 3.13797 D90 0.00041 0.00000 -0.00001 0.00000 -0.00001 0.00040 D91 0.00603 0.00000 0.00000 0.00000 0.00000 0.00602 D92 -3.13155 0.00000 0.00000 0.00000 0.00000 -3.13155 D93 3.14159 0.00000 0.00001 0.00000 0.00001 -3.14159 D94 0.00317 0.00000 0.00000 0.00000 0.00000 0.00317 D95 -0.00403 0.00000 0.00001 0.00000 0.00001 -0.00401 D96 3.14074 0.00000 0.00000 0.00000 0.00001 3.14074 D97 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 D98 -3.13507 0.00000 -0.00001 0.00000 -0.00001 -3.13507 D99 3.13840 0.00000 0.00000 0.00000 0.00000 3.13841 D100 0.00335 0.00000 0.00000 0.00000 0.00000 0.00335 D101 -3.10968 0.00000 0.00002 0.00000 0.00002 -3.10965 D102 0.02718 0.00000 0.00002 0.00000 0.00002 0.02720 D103 0.00176 0.00000 0.00000 0.00000 0.00000 0.00175 D104 3.13861 0.00000 0.00000 0.00000 0.00000 3.13861 D105 -0.02212 0.00000 -0.00003 0.00000 -0.00003 -0.02214 D106 3.10873 0.00000 -0.00002 0.00000 -0.00002 3.10872 D107 -3.13279 0.00000 -0.00001 0.00001 0.00000 -3.13279 D108 -0.00194 0.00000 0.00001 0.00000 0.00001 -0.00193 D109 3.13917 0.00000 0.00000 0.00000 0.00000 3.13917 D110 -0.00043 0.00000 -0.00001 0.00000 -0.00001 -0.00043 D111 0.00236 0.00000 -0.00001 0.00000 0.00000 0.00235 D112 -3.13724 0.00000 -0.00001 0.00000 -0.00001 -3.13725 D113 -3.14043 0.00000 0.00000 0.00000 0.00000 -3.14042 D114 0.00062 0.00000 0.00001 0.00000 0.00001 0.00062 D115 -0.00084 0.00000 0.00001 0.00000 0.00001 -0.00083 D116 3.14021 0.00000 0.00001 0.00000 0.00001 3.14022 D117 0.00069 0.00000 0.00000 0.00000 0.00000 0.00069 D118 3.14116 0.00000 0.00000 0.00000 0.00000 3.14116 D119 -3.14035 0.00000 0.00000 0.00000 0.00000 -3.14035 D120 0.00012 0.00000 0.00000 0.00000 0.00000 0.00012 D121 3.13176 0.00000 0.00001 0.00000 0.00000 3.13176 D122 0.00072 0.00000 -0.00001 0.00000 -0.00001 0.00071 D123 -0.00874 0.00000 0.00001 0.00000 0.00000 -0.00873 D124 -3.13977 0.00000 -0.00001 0.00000 -0.00001 -3.13978 Item Value Threshold Converged? Maximum Force 0.000009 0.000002 NO RMS Force 0.000001 0.000001 NO Maximum Displacement 0.000212 0.000006 NO RMS Displacement 0.000041 0.000004 NO Predicted change in Energy=-8.828539D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992903 7.927695 6.677249 2 9 0 -2.007026 10.812333 2.835650 3 9 0 2.412039 9.469455 -0.000106 4 8 0 1.072982 8.393430 4.471210 5 7 0 1.117255 11.169694 5.084434 6 7 0 2.151772 10.906541 5.914733 7 7 0 2.699656 12.550853 4.462369 8 7 0 -0.511389 7.358182 6.486225 9 7 0 3.789808 4.281900 11.978586 10 6 0 3.071517 11.759318 5.503172 11 6 0 1.464070 12.145315 4.227288 12 6 0 -0.104885 10.396141 5.145310 13 6 0 -0.064486 9.169023 4.193430 14 6 0 -1.365203 8.319448 4.372163 15 6 0 -1.373774 7.104246 3.433537 16 6 0 -1.499388 7.859310 5.800360 17 6 0 -2.209265 7.235662 8.040540 18 6 0 -0.890950 7.007099 7.765328 19 6 0 2.997862 4.744251 11.268429 20 6 0 0.109684 6.428973 8.681393 21 6 0 -0.108394 6.398447 10.064218 22 6 0 0.832829 5.843606 10.916356 23 6 0 2.017518 5.316174 10.389616 24 6 0 2.251286 5.348927 9.010530 25 6 0 1.300601 5.902596 8.167335 26 6 0 0.062455 9.652385 2.751354 27 6 0 1.187983 9.325464 1.997136 28 6 0 1.313260 9.799686 0.701568 29 6 0 0.352940 10.600269 0.105804 30 6 0 -0.775603 10.932575 0.846857 31 6 0 -0.899271 10.457742 2.141290 32 1 0 4.042595 11.816643 5.974264 33 1 0 0.794599 12.524718 3.468808 34 1 0 0.904676 7.946523 5.320412 35 1 0 -2.219801 8.957043 4.135849 36 1 0 -2.757780 7.022046 8.945760 37 1 0 -1.011571 6.825566 10.485834 38 1 0 0.658243 5.825445 11.985910 39 1 0 3.170004 4.940435 8.605429 40 1 0 1.475419 5.924268 7.098181 41 1 0 1.961297 8.705448 2.430148 42 1 0 0.485444 10.953805 -0.909427 43 1 0 -1.558932 11.555845 0.432544 44 1 0 -0.946213 11.045171 4.900701 45 1 0 -0.210283 10.061439 6.177614 46 1 0 -0.494603 6.482325 3.614660 47 1 0 -2.270384 6.502893 3.599943 48 1 0 -1.365053 7.426656 2.389964 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.904179 0.000000 3 F 8.727972 5.419684 0.000000 4 O 4.649187 4.244124 4.789944 0.000000 5 N 5.471839 3.865989 5.515417 2.843527 0.000000 6 N 5.993550 5.175444 6.092477 3.092455 1.352357 7 N 7.660582 5.274611 5.430600 4.464338 2.190560 8 N 2.553184 5.243547 7.421347 2.764463 4.375515 9 N 9.348860 12.642908 13.126235 8.980341 10.105127 10 C 7.268905 5.814125 5.997036 4.048246 2.083779 11 C 6.607211 3.970139 5.092125 3.780091 1.344178 12 C 4.096426 3.020907 5.802496 2.419221 1.447660 13 C 4.035576 2.884007 4.879465 1.404470 2.488591 14 C 2.848912 2.997880 5.891248 2.441316 3.846275 15 C 3.717703 3.808988 5.631740 2.953875 5.045648 16 C 1.733262 4.215157 7.178944 2.944319 4.279956 17 C 1.718012 6.318573 9.539301 4.985347 5.939774 18 C 2.539611 6.326702 8.790614 4.078009 5.342966 19 C 8.191613 11.531794 12.233177 7.951343 9.113989 20 C 3.986077 7.607037 9.482288 4.744753 6.035541 21 C 4.704312 8.679826 10.820087 6.054531 7.004660 22 C 6.078626 9.902062 11.610763 6.935358 7.903128 23 C 6.760625 10.171879 11.196058 6.737150 7.951046 24 C 6.292517 9.279610 9.909397 5.591317 7.112074 25 C 4.975496 7.966980 8.981362 4.462892 6.105753 26 C 5.265209 2.373887 3.622780 2.358821 2.976255 27 C 6.429387 3.622426 2.346917 2.646309 3.596887 28 C 7.599747 4.074808 1.344884 4.030570 4.596178 29 C 7.843545 3.614757 2.351563 4.944226 5.069041 30 C 6.923813 2.342254 3.608203 4.795879 4.647170 31 C 5.599943 1.354619 4.065349 3.685064 3.638042 32 H 8.069470 6.888937 6.622771 4.774533 3.125373 33 H 6.765492 3.343987 4.897357 4.260263 2.133177 34 H 4.127043 4.781727 5.735798 0.974268 3.238782 35 H 2.848852 2.275498 6.230781 3.357460 4.114800 36 H 2.453900 7.229339 10.618161 6.047894 6.865036 37 H 4.432346 8.683925 11.343112 6.555857 7.251102 38 H 6.777331 10.756392 12.649869 7.952187 8.740828 39 H 7.114986 9.724771 9.754063 5.780350 7.444115 40 H 4.914958 7.361370 7.989448 3.627629 5.630094 41 H 6.571671 4.511206 2.587085 2.247752 3.718891 42 H 8.877718 4.500891 2.596523 5.987651 6.030933 43 H 7.363157 2.555096 4.506531 5.765298 5.380629 44 H 4.130825 2.333233 6.146434 3.360556 2.075371 45 H 3.541959 3.867925 6.737302 2.709398 2.045882 46 H 4.208331 4.652231 5.517069 2.615974 5.170083 47 H 3.467262 4.384607 6.609534 3.938443 5.954734 48 H 4.613215 3.474704 4.914456 3.348171 5.237591 6 7 8 9 10 6 N 0.000000 7 N 2.261260 0.000000 8 N 4.473241 6.432001 0.000000 9 N 9.129039 11.227535 7.624293 0.000000 10 C 1.320054 1.359440 5.759654 9.917597 0.000000 11 C 2.203398 1.321513 5.649945 11.283837 2.088243 12 C 2.438242 3.602033 3.345519 9.962242 3.475032 13 C 3.300553 4.376024 2.955634 9.967357 4.273121 14 C 4.630516 5.868220 2.474325 10.036613 5.726811 15 C 5.748327 6.878725 3.182310 10.375264 6.761191 16 C 4.757065 6.436829 1.302951 8.885040 6.015942 17 C 6.083836 8.071683 2.305144 7.760270 7.401916 18 C 5.280957 7.384795 1.379648 6.862052 6.588025 19 C 8.206812 10.361197 6.482049 1.159858 9.080462 20 C 5.645631 7.873089 2.463316 5.387460 6.876491 21 C 6.530658 8.781683 3.726329 4.831207 7.723595 22 C 7.238036 9.493480 4.871029 3.508701 8.325259 23 C 7.162040 9.377534 5.079531 2.595296 8.154898 24 C 6.362464 8.529627 4.247540 3.509267 7.353058 25 C 5.553213 7.738439 2.868479 4.832023 6.673463 26 C 3.993134 4.275923 4.420625 11.308275 4.589785 27 C 4.333158 4.331936 5.187483 11.482003 4.665151 28 C 5.394935 4.861547 6.538543 12.796500 5.476041 29 C 6.088781 5.318977 7.208881 13.881528 6.153506 30 C 5.852654 5.269552 6.681958 13.747358 6.096319 31 C 4.873311 4.766634 5.351279 12.526009 5.363162 32 H 2.099296 2.151366 6.393650 9.637850 1.080837 33 H 3.231557 2.148742 6.124011 12.220133 3.147829 34 H 3.266523 5.015779 1.926267 8.129252 4.389306 35 H 5.106429 6.101077 3.316518 10.930731 6.141690 36 H 6.955582 8.969509 3.347920 7.718637 8.262800 37 H 6.896091 9.101332 4.065801 5.634873 8.114213 38 H 8.056511 10.295735 5.827852 3.491316 9.113762 39 H 6.623523 8.677824 4.887656 3.492280 7.492053 40 H 5.165371 7.235875 2.525471 5.645541 6.256149 41 H 4.125945 4.411602 4.937718 10.681007 4.472380 42 H 7.024816 6.025736 8.283589 14.884019 6.961181 43 H 6.651715 5.946857 7.440751 14.657094 6.869769 44 H 3.262665 3.968825 4.036935 10.875118 4.124940 45 H 2.522421 4.196069 2.737427 9.113457 3.756045 46 H 5.645115 6.910060 3.002214 9.651596 6.643067 47 H 6.656263 7.875462 3.486575 10.576408 7.732283 48 H 6.074673 6.861057 4.184828 11.331539 6.938816 11 12 13 14 15 11 C 0.000000 12 C 2.522696 0.000000 13 C 3.346035 1.553553 0.000000 14 C 4.760571 2.549276 1.563837 0.000000 15 C 5.839160 3.921329 2.560269 1.535516 0.000000 16 C 5.443021 2.968037 2.521213 1.506479 2.487520 17 C 7.220733 4.774872 4.810220 3.917145 4.683994 18 C 6.668216 4.355226 4.256220 3.668888 4.359699 19 C 10.329857 8.891765 8.888880 8.909368 9.277193 20 C 7.372244 5.318679 5.261180 4.931394 5.495147 21 C 8.340796 6.338551 6.491854 6.137532 6.787140 22 C 9.211603 7.410119 7.553893 7.334003 7.902588 23 C 9.215084 7.603513 7.587615 7.528094 7.942614 24 C 8.348054 6.779811 6.569656 6.589190 6.879321 25 C 7.383917 5.594638 5.322116 5.229819 5.568221 26 C 3.218324 2.512410 1.526217 2.538100 3.003522 27 C 3.605741 3.567752 2.533152 3.629267 3.682344 28 C 4.237385 4.702525 3.806445 4.778968 4.684998 29 C 4.539649 5.064375 4.351023 5.133808 5.126161 30 C 4.232516 4.383414 3.849072 4.427622 4.658844 31 C 3.575566 3.107890 2.562996 3.125091 3.625051 32 H 3.131892 4.461680 5.200902 6.636368 7.615711 33 H 1.080477 2.854920 3.538897 4.813012 5.838202 34 H 4.374665 2.655278 1.924543 2.488091 3.075885 35 H 4.872817 2.750069 2.166479 1.092112 2.154498 36 H 8.144684 5.732869 5.869240 4.953817 5.683910 37 H 8.578924 6.487857 6.781085 6.303468 7.067090 38 H 10.039240 8.262412 8.510264 8.263385 8.882991 39 H 8.601664 7.243069 6.914377 7.064444 7.216403 40 H 6.851539 5.129203 4.619233 4.608383 4.789558 41 H 3.912753 3.807841 2.725410 3.871177 3.833189 42 H 5.363138 6.108953 5.433877 6.185460 6.094024 43 H 4.887341 5.066491 4.698357 5.102195 5.371869 44 H 2.733727 1.090369 2.190344 2.807930 4.226851 45 H 3.309043 1.090314 2.180515 2.761888 4.198650 46 H 6.023385 4.220512 2.781784 2.169511 1.092032 47 H 6.795340 4.715392 3.510906 2.171532 1.092349 48 H 5.800469 4.242380 2.824855 2.173981 1.092277 16 17 18 19 20 16 C 0.000000 17 C 2.431310 0.000000 18 C 2.226558 1.365993 0.000000 19 C 7.734897 6.613665 5.702197 0.000000 20 C 3.596572 2.537511 1.474677 4.227601 0.000000 21 C 4.716934 3.034775 2.503547 3.719585 1.400248 22 C 5.972915 4.411629 3.775462 2.453549 2.420879 23 C 6.316442 5.202719 4.266768 1.435437 2.792164 24 C 5.538481 4.939348 3.764799 2.453796 2.421010 25 C 4.155868 3.756634 2.486852 3.720113 1.399861 26 C 3.866641 6.243137 5.748605 10.258994 6.749665 27 C 4.882221 7.240946 6.555060 10.498573 7.364216 28 C 6.137893 8.534806 7.909095 11.834435 8.745737 29 C 6.585738 8.991414 8.551400 12.879936 9.539372 30 C 5.874182 8.214111 7.955369 12.694233 9.079984 31 C 4.527780 6.848288 6.598243 11.451476 7.747382 32 H 6.812071 8.021262 7.118953 8.895976 7.198843 33 H 5.697767 7.609077 7.193419 11.234951 8.049737 34 H 2.453055 4.195360 3.175595 7.072120 3.772421 35 H 2.120049 4.267303 4.329115 9.790062 5.699088 36 H 3.489713 1.079779 2.208777 6.611396 2.940064 37 H 4.822889 2.753563 2.729223 4.584744 2.161136 38 H 6.859520 5.077131 4.648615 2.675365 3.403674 39 H 6.179924 5.875687 4.633381 2.675760 3.403979 40 H 3.778651 4.023020 2.686505 4.593609 2.150934 41 H 4.904143 7.143553 6.283617 9.740675 6.905713 42 H 7.650928 10.059222 9.629243 13.898596 10.611273 43 H 6.517773 8.773171 8.654884 13.585970 9.854573 44 H 3.356352 5.095709 4.951279 9.788017 6.059524 45 H 2.579435 3.930832 3.509008 8.030012 4.423359 46 H 2.771816 4.805829 4.202442 8.590598 5.102919 47 H 2.697432 4.501065 4.416729 9.468522 5.611713 48 H 3.440355 5.716484 5.412517 10.249754 6.538525 21 22 23 24 25 21 C 0.000000 22 C 1.385601 0.000000 23 C 2.407635 1.399689 0.000000 24 C 2.789237 2.426706 1.399142 0.000000 25 C 2.414395 2.789159 2.407571 1.386120 0.000000 26 C 8.005953 9.042541 8.998225 7.904936 6.702743 27 C 8.679046 9.581334 9.337894 8.132106 7.056916 28 C 10.062244 10.964638 10.698418 9.472486 8.421707 29 C 10.818417 11.820498 11.681151 10.510683 9.378404 30 C 10.293844 11.396467 11.419708 10.343342 9.121442 31 C 8.937346 10.064404 10.147822 9.122087 7.867783 32 H 7.957090 8.390712 8.114948 7.366075 6.877794 33 H 9.046879 10.005233 10.067583 9.182843 8.135397 34 H 5.091811 5.978462 5.818418 4.709335 3.526948 35 H 6.793379 8.061471 8.385726 7.534695 6.162446 36 H 2.942630 4.261977 5.272400 5.281502 4.281305 37 H 1.084398 2.133403 3.385691 3.873399 3.401978 38 H 2.146850 1.083862 2.157578 3.408481 3.872996 39 H 3.873211 3.408591 2.157018 1.083981 2.147638 40 H 3.395687 3.872711 3.390752 2.142444 1.083569 41 H 8.239229 9.026589 8.651212 7.392682 6.419331 42 H 11.896420 12.887356 12.720004 11.529891 10.419539 43 H 11.021432 12.176228 12.282825 11.252797 9.998157 44 H 6.996848 8.149195 8.469551 7.717635 6.493469 45 H 5.341684 6.429143 6.724701 6.024326 4.851571 46 H 6.461655 7.448812 7.319200 6.159538 4.928051 47 H 6.817035 7.974615 8.117516 7.145039 5.828667 48 H 7.844144 8.946290 8.938141 7.824753 6.542667 26 27 28 29 30 26 C 0.000000 27 C 1.393748 0.000000 28 C 2.405792 1.385308 0.000000 29 C 2.825208 2.428901 1.384949 0.000000 30 C 2.443018 2.785968 2.380735 1.390395 0.000000 31 C 1.394882 2.378963 2.720502 2.394065 1.384310 32 H 5.559918 5.492935 6.270464 7.037894 7.091327 33 H 3.049766 3.543416 3.918217 3.899790 3.446023 34 H 3.196773 3.609142 4.993484 5.876982 5.634939 35 H 2.758445 4.040151 4.998685 5.055735 4.099500 36 H 7.296785 8.316138 9.604965 10.031205 9.209423 37 H 8.304615 9.118417 10.487235 11.129030 10.480128 38 H 10.013864 10.597470 11.981654 12.807384 12.337633 39 H 8.132006 8.174742 9.462073 10.593073 10.567355 40 H 5.898324 6.137704 7.480763 8.486358 8.320414 41 H 2.146034 1.081634 2.145996 3.402901 3.867496 42 H 3.908187 3.404873 2.147690 1.083161 2.162227 43 H 3.410123 3.868862 3.377271 2.162207 1.083386 44 H 2.752628 3.992853 4.928405 4.987663 4.058994 45 H 3.461354 4.469139 5.690060 6.121636 5.430969 46 H 3.332400 3.678440 4.770677 5.476118 5.248278 47 H 4.010180 4.743016 5.666739 5.989936 5.425489 48 H 2.668754 3.205897 3.956679 4.270913 3.875576 31 32 33 34 35 31 C 0.000000 32 H 6.400027 0.000000 33 H 2.983938 4.162711 0.000000 34 H 4.434779 5.025126 4.939678 0.000000 35 H 2.823857 7.125636 4.718035 3.490944 0.000000 36 H 7.845946 8.835330 8.537903 5.235588 5.212377 37 H 9.101469 8.414851 9.218527 5.622289 6.806271 38 H 10.990932 9.137187 10.836969 6.999183 8.928242 39 H 9.422567 7.413952 9.463021 4.995959 8.072191 40 H 7.124768 6.524851 7.563188 2.752404 5.623858 41 H 3.367020 5.154813 4.126356 3.169549 4.522642 42 H 3.386795 7.796346 4.661789 6.930396 6.063020 43 H 2.135601 7.883894 3.961909 6.556510 4.572198 44 H 2.821636 5.160999 2.696257 3.633670 2.562675 45 H 4.113839 4.605331 3.796730 2.539842 3.070285 46 H 4.258934 7.389780 6.180115 2.647914 3.061401 47 H 4.432658 8.586446 6.758232 3.889099 2.512490 48 H 3.076731 7.833381 5.640765 3.742921 2.474024 36 37 38 39 40 36 H 0.000000 37 H 2.336596 0.000000 38 H 4.726900 2.457387 0.000000 39 H 6.291864 4.957340 4.303469 0.000000 40 H 4.747487 4.298099 4.956556 2.472113 0.000000 41 H 8.219289 8.790107 10.065036 7.332829 5.455416 42 H 11.095131 12.212100 13.878748 11.571515 9.507790 43 H 9.719435 11.124019 13.085627 11.529203 9.238650 44 H 5.985800 7.000218 8.945390 8.242332 6.075925 45 H 4.836350 5.447357 7.241153 6.598887 4.561274 46 H 5.816691 6.899138 8.475752 6.380794 4.040709 47 H 5.393035 7.007441 8.908436 7.556056 5.157859 48 H 6.714303 8.125847 9.936790 8.085793 5.700242 41 42 43 44 45 41 H 0.000000 42 H 4.287891 0.000000 43 H 4.950474 2.518493 0.000000 44 H 4.475661 5.984611 4.538793 0.000000 45 H 4.538498 7.176803 6.087523 1.771955 0.000000 46 H 3.518066 6.435992 6.082702 4.762081 4.411307 47 H 4.911903 6.909387 6.005906 4.906902 4.853005 48 H 3.563919 5.172146 4.573760 4.424124 4.756245 46 47 48 46 H 0.000000 47 H 1.775962 0.000000 48 H 1.774634 1.771162 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2319118 0.0729733 0.0655470 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.4769896420 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4345334362 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-13308.chk" B after Tr= 0.000054 0.000011 -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= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 5.77D-15 for 3651. Iteration 1 A*A^-1 deviation from orthogonality is 3.01D-15 for 3634 726. Iteration 1 A^-1*A deviation from unit magnitude is 5.55D-15 for 907. Iteration 1 A^-1*A deviation from orthogonality is 2.21D-15 for 3634 726. Error on total polarization charges = 0.01037 SCF Done: E(RwB97XD) = -1794.99735037 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 -0.000000257 0.000002017 0.000001343 2 9 0.000000323 0.000001822 0.000001196 3 9 -0.000001501 -0.000000545 -0.000000707 4 8 -0.000000429 -0.000000168 -0.000000600 5 7 0.000001368 -0.000000390 0.000000175 6 7 0.000001613 -0.000001356 -0.000000437 7 7 0.000002421 -0.000001427 -0.000000203 8 7 -0.000000446 0.000000516 0.000000438 9 7 -0.000000052 -0.000003129 -0.000001877 10 6 0.000002131 -0.000001485 -0.000000604 11 6 0.000001554 -0.000000676 -0.000000210 12 6 0.000001270 0.000000800 0.000000695 13 6 -0.000000194 0.000000030 0.000000129 14 6 -0.000000686 0.000001467 0.000000264 15 6 -0.000001781 0.000001305 0.000000265 16 6 0.000000000 0.000000966 0.000000721 17 6 0.000000575 0.000001207 0.000000642 18 6 -0.000000042 0.000000406 0.000000431 19 6 0.000000185 -0.000002728 -0.000001447 20 6 -0.000000200 -0.000000303 -0.000000364 21 6 0.000000412 -0.000000366 -0.000000042 22 6 0.000000137 -0.000001128 -0.000000385 23 6 -0.000000212 -0.000001612 -0.000001092 24 6 -0.000000475 -0.000001700 -0.000001606 25 6 -0.000000597 -0.000000996 -0.000000886 26 6 -0.000000570 0.000000688 0.000000185 27 6 -0.000001015 -0.000000067 -0.000000229 28 6 -0.000001001 0.000000147 -0.000000244 29 6 -0.000001051 0.000000685 0.000000361 30 6 -0.000000292 0.000001440 0.000000750 31 6 0.000000351 0.000001117 0.000000804 32 1 0.000002183 -0.000002487 -0.000001022 33 1 0.000001629 0.000000074 0.000000349 34 1 -0.000000520 -0.000000490 0.000000052 35 1 -0.000000307 0.000001827 0.000001071 36 1 0.000000398 0.000001474 0.000000897 37 1 0.000001056 0.000000090 0.000000335 38 1 0.000000897 -0.000001052 -0.000000440 39 1 -0.000000886 -0.000002238 -0.000001657 40 1 -0.000000942 -0.000000931 -0.000000686 41 1 -0.000001058 -0.000000696 -0.000000694 42 1 -0.000001006 0.000000763 0.000000269 43 1 -0.000000060 0.000001954 0.000001180 44 1 0.000001662 0.000000635 0.000001001 45 1 0.000001133 0.000000306 0.000000512 46 1 -0.000001897 0.000000732 0.000000059 47 1 -0.000001907 0.000001990 0.000000761 48 1 -0.000001914 0.000001515 0.000000548 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003129 RMS 0.000001088 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000000455 RMS 0.000000110 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= -8.35D-10 DEPred=-8.83D-10 R= 9.46D-01 Trust test= 9.46D-01 RLast= 2.24D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 ITU= -1 0 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 0 ITU= -1 -1 0 0 0 -1 0 0 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 ITU= -1 0 -1 0 -1 0 0 0 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 ITU= 0 -1 -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 Eigenvalues --- 0.00189 0.00308 0.00386 0.00482 0.00682 Eigenvalues --- 0.00740 0.00821 0.01262 0.01333 0.01401 Eigenvalues --- 0.01476 0.01567 0.01716 0.01779 0.01817 Eigenvalues --- 0.01962 0.01996 0.02031 0.02141 0.02184 Eigenvalues --- 0.02230 0.02238 0.02263 0.02271 0.02338 Eigenvalues --- 0.02419 0.02584 0.02658 0.02748 0.02996 Eigenvalues --- 0.03106 0.03593 0.03900 0.04041 0.04639 Eigenvalues --- 0.04723 0.05051 0.05224 0.05346 0.05473 Eigenvalues --- 0.05712 0.05978 0.06602 0.07273 0.07469 Eigenvalues --- 0.08056 0.08140 0.08463 0.09102 0.10491 Eigenvalues --- 0.11066 0.12493 0.13067 0.13200 0.14044 Eigenvalues --- 0.14300 0.14447 0.14652 0.15120 0.15350 Eigenvalues --- 0.15520 0.15876 0.15932 0.16243 0.16602 Eigenvalues --- 0.17101 0.17683 0.17979 0.19007 0.19584 Eigenvalues --- 0.19905 0.20174 0.21037 0.21657 0.22106 Eigenvalues --- 0.22287 0.22579 0.22662 0.23317 0.23571 Eigenvalues --- 0.24044 0.24455 0.25289 0.25715 0.27247 Eigenvalues --- 0.27789 0.28353 0.28807 0.30057 0.30325 Eigenvalues --- 0.30985 0.32363 0.33069 0.33520 0.33704 Eigenvalues --- 0.34143 0.34418 0.34488 0.34848 0.35068 Eigenvalues --- 0.35234 0.35349 0.35475 0.35591 0.35730 Eigenvalues --- 0.35784 0.35897 0.36213 0.36371 0.36980 Eigenvalues --- 0.37197 0.37884 0.38378 0.39304 0.39653 Eigenvalues --- 0.40914 0.42325 0.43357 0.43675 0.44486 Eigenvalues --- 0.45655 0.46220 0.46508 0.48082 0.48524 Eigenvalues --- 0.48721 0.49245 0.49793 0.49907 0.51172 Eigenvalues --- 0.52387 0.53562 0.54547 0.59016 0.60805 Eigenvalues --- 0.65512 0.66255 1.26900 En-DIIS/RFO-DIIS IScMMF= 0 using points: 210 209 208 207 206 RFO step: Lambda=-5.40380358D-12. DidBck=T Rises=F RFO-DIIS coefs: 0.56385 0.01170 0.37160 0.05062 0.00223 Iteration 1 RMS(Cart)= 0.00000798 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27539 0.00000 0.00000 0.00000 0.00000 3.27539 R2 3.24657 0.00000 0.00000 0.00000 0.00000 3.24657 R3 2.55986 0.00000 0.00000 0.00000 0.00000 2.55986 R4 2.54146 0.00000 0.00000 0.00000 0.00000 2.54146 R5 2.65406 0.00000 0.00000 0.00000 0.00000 2.65406 R6 1.84110 0.00000 0.00000 0.00000 0.00000 1.84110 R7 2.55558 0.00000 0.00000 0.00000 0.00000 2.55558 R8 2.54013 0.00000 0.00000 0.00000 0.00000 2.54013 R9 2.73568 0.00000 0.00000 0.00000 0.00000 2.73568 R10 2.49454 0.00000 0.00000 0.00000 0.00000 2.49454 R11 2.56897 0.00000 0.00000 0.00000 0.00000 2.56897 R12 2.49730 0.00000 0.00000 0.00000 0.00000 2.49730 R13 2.46222 0.00000 0.00000 0.00000 0.00000 2.46222 R14 2.60716 0.00000 0.00000 0.00000 0.00000 2.60716 R15 2.19181 0.00000 0.00000 0.00000 0.00000 2.19181 R16 2.04249 0.00000 0.00000 0.00000 0.00000 2.04249 R17 2.04181 0.00000 0.00000 0.00000 0.00000 2.04181 R18 2.93579 0.00000 0.00000 0.00000 0.00000 2.93579 R19 2.06050 0.00000 0.00000 0.00000 0.00000 2.06050 R20 2.06040 0.00000 0.00000 0.00000 0.00000 2.06040 R21 2.95522 0.00000 0.00000 0.00000 0.00000 2.95522 R22 2.88413 0.00000 0.00000 0.00000 0.00000 2.88413 R23 2.90171 0.00000 0.00000 0.00000 0.00000 2.90171 R24 2.84683 0.00000 0.00000 0.00000 0.00000 2.84683 R25 2.06379 0.00000 0.00000 0.00000 0.00000 2.06379 R26 2.06364 0.00000 0.00000 0.00000 0.00000 2.06364 R27 2.06424 0.00000 0.00000 0.00000 0.00000 2.06424 R28 2.06410 0.00000 0.00000 0.00000 0.00000 2.06410 R29 2.58135 0.00000 0.00000 0.00000 0.00000 2.58135 R30 2.04049 0.00000 0.00000 0.00000 0.00000 2.04049 R31 2.78674 0.00000 0.00000 0.00000 0.00000 2.78674 R32 2.71258 0.00000 0.00000 0.00000 0.00000 2.71258 R33 2.64609 0.00000 0.00000 0.00000 0.00000 2.64609 R34 2.64535 0.00000 0.00000 0.00000 0.00000 2.64535 R35 2.61841 0.00000 0.00000 0.00000 0.00000 2.61841 R36 2.04922 0.00000 0.00000 0.00000 0.00000 2.04922 R37 2.64503 0.00000 0.00000 0.00000 0.00000 2.64503 R38 2.04820 0.00000 0.00000 0.00000 0.00000 2.04820 R39 2.64400 0.00000 0.00000 0.00000 0.00000 2.64400 R40 2.61939 0.00000 0.00000 0.00000 0.00000 2.61939 R41 2.04843 0.00000 0.00000 0.00000 0.00000 2.04843 R42 2.04765 0.00000 0.00000 0.00000 0.00000 2.04765 R43 2.63380 0.00000 0.00000 0.00000 0.00000 2.63380 R44 2.63595 0.00000 0.00000 0.00000 0.00000 2.63595 R45 2.61785 0.00000 0.00000 0.00000 0.00000 2.61785 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61717 0.00000 0.00000 0.00000 0.00000 2.61717 R48 2.62747 0.00000 0.00000 0.00000 0.00000 2.62747 R49 2.04688 0.00000 0.00000 0.00000 0.00000 2.04688 R50 2.61597 0.00000 0.00000 0.00000 0.00000 2.61597 R51 2.04730 0.00000 0.00000 0.00000 0.00000 2.04730 A1 1.56333 0.00000 0.00000 0.00000 0.00000 1.56333 A2 1.86064 0.00000 0.00000 0.00000 0.00000 1.86063 A3 1.91279 0.00000 0.00000 0.00000 0.00000 1.91279 A4 2.11298 0.00000 0.00000 0.00000 0.00000 2.11298 A5 2.25553 0.00000 0.00000 0.00000 0.00000 2.25553 A6 1.78838 0.00000 0.00000 0.00000 0.00000 1.78838 A7 1.78572 0.00000 0.00000 0.00000 0.00000 1.78572 A8 1.95767 0.00000 0.00000 0.00000 0.00000 1.95767 A9 2.00894 0.00000 0.00000 0.00000 0.00000 2.00893 A10 2.12277 0.00000 0.00000 0.00000 0.00000 2.12277 A11 2.15146 0.00000 0.00000 0.00000 0.00000 2.15146 A12 1.92894 0.00000 0.00000 0.00000 0.00000 1.92894 A13 2.14437 0.00000 0.00000 0.00000 0.00000 2.14437 A14 2.20985 0.00000 0.00000 0.00000 0.00000 2.20985 A15 1.95449 0.00000 0.00000 0.00000 0.00000 1.95449 A16 1.90065 0.00000 0.00000 0.00000 0.00000 1.90064 A17 1.86028 0.00000 0.00000 0.00000 0.00000 1.86028 A18 1.93134 0.00000 0.00000 0.00000 0.00000 1.93133 A19 1.91787 0.00000 0.00000 0.00000 0.00000 1.91787 A20 1.89709 0.00000 0.00000 0.00000 0.00000 1.89709 A21 1.91354 0.00000 0.00000 0.00000 0.00000 1.91354 A22 1.92945 0.00000 0.00000 0.00000 0.00000 1.92945 A23 1.86964 0.00000 0.00000 0.00000 0.00000 1.86964 A24 1.91501 0.00000 0.00000 0.00000 0.00000 1.91501 A25 1.90809 0.00000 0.00000 0.00000 0.00000 1.90809 A26 1.92754 0.00000 0.00000 0.00000 0.00000 1.92754 A27 1.94412 0.00000 0.00000 0.00000 0.00000 1.94412 A28 1.92663 0.00000 0.00000 0.00000 0.00000 1.92663 A29 1.88490 0.00000 0.00000 0.00000 0.00000 1.88490 A30 1.91484 0.00000 0.00000 0.00000 0.00000 1.91484 A31 1.90222 0.00000 0.00000 0.00000 0.00000 1.90222 A32 1.88995 0.00000 0.00000 0.00000 0.00000 1.88994 A33 1.92285 0.00000 0.00000 0.00000 0.00000 1.92285 A34 1.92531 0.00000 0.00000 0.00000 0.00000 1.92531 A35 1.92877 0.00000 0.00000 0.00000 0.00000 1.92877 A36 1.89867 0.00000 0.00000 0.00000 0.00000 1.89867 A37 1.89667 0.00000 0.00000 0.00000 0.00000 1.89667 A38 1.89083 0.00000 0.00000 0.00000 0.00000 1.89083 A39 1.98477 0.00000 0.00000 0.00000 0.00000 1.98477 A40 2.14639 0.00000 0.00000 0.00000 0.00000 2.14639 A41 2.15193 0.00000 0.00000 0.00000 0.00000 2.15193 A42 1.92595 0.00000 0.00000 0.00000 0.00000 1.92595 A43 2.10973 0.00000 0.00000 0.00000 0.00000 2.10973 A44 2.24729 0.00000 0.00000 0.00000 0.00000 2.24729 A45 1.99295 0.00000 0.00000 0.00000 0.00000 1.99295 A46 2.08175 0.00000 0.00000 0.00000 0.00000 2.08175 A47 2.20844 0.00000 0.00000 0.00000 0.00000 2.20844 A48 2.11336 0.00000 0.00000 0.00000 0.00000 2.11336 A49 2.09043 0.00000 0.00000 0.00000 0.00000 2.09043 A50 2.07939 0.00000 0.00000 0.00000 0.00000 2.07939 A51 2.10630 0.00000 0.00000 0.00000 0.00000 2.10631 A52 2.10029 0.00000 0.00000 0.00000 0.00000 2.10029 A53 2.07645 0.00000 0.00000 0.00000 0.00000 2.07645 A54 2.08794 0.00000 0.00000 0.00000 0.00000 2.08794 A55 2.09921 0.00000 0.00000 0.00000 0.00000 2.09922 A56 2.09599 0.00000 0.00000 0.00000 0.00000 2.09599 A57 2.09185 0.00000 0.00000 0.00000 0.00000 2.09185 A58 2.09286 0.00000 0.00000 0.00000 0.00000 2.09286 A59 2.09847 0.00000 0.00000 0.00000 0.00000 2.09847 A60 2.08788 0.00000 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-3.13280 D108 -0.00193 0.00000 0.00000 0.00000 0.00000 -0.00193 D109 3.13917 0.00000 0.00000 0.00000 0.00000 3.13917 D110 -0.00043 0.00000 0.00000 0.00000 0.00000 -0.00043 D111 0.00235 0.00000 0.00000 0.00000 0.00000 0.00235 D112 -3.13725 0.00000 0.00000 0.00000 0.00000 -3.13725 D113 -3.14042 0.00000 0.00000 0.00000 0.00000 -3.14042 D114 0.00062 0.00000 0.00000 0.00000 0.00000 0.00062 D115 -0.00083 0.00000 0.00000 0.00000 0.00000 -0.00083 D116 3.14022 0.00000 0.00000 0.00000 0.00000 3.14022 D117 0.00069 0.00000 0.00000 0.00000 0.00000 0.00069 D118 3.14116 0.00000 0.00000 0.00000 0.00000 3.14116 D119 -3.14035 0.00000 0.00000 0.00000 0.00000 -3.14035 D120 0.00012 0.00000 0.00000 0.00000 0.00000 0.00012 D121 3.13176 0.00000 0.00000 0.00000 0.00000 3.13176 D122 0.00071 0.00000 0.00000 0.00000 0.00000 0.00071 D123 -0.00873 0.00000 0.00000 0.00000 0.00000 -0.00873 D124 -3.13978 0.00000 0.00000 0.00000 0.00000 -3.13978 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000035 0.000006 NO RMS Displacement 0.000008 0.000004 NO Predicted change in Energy=-7.910111D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992904 7.927691 6.677245 2 9 0 -2.007018 10.812344 2.835660 3 9 0 2.412027 9.469444 -0.000116 4 8 0 1.072984 8.393427 4.471207 5 7 0 1.117258 11.169694 5.084434 6 7 0 2.151779 10.906539 5.914727 7 7 0 2.699655 12.550855 4.462366 8 7 0 -0.511388 7.358183 6.486225 9 7 0 3.789803 4.281897 11.978592 10 6 0 3.071521 11.759319 5.503164 11 6 0 1.464068 12.145317 4.227289 12 6 0 -0.104881 10.396138 5.145313 13 6 0 -0.064483 9.169022 4.193430 14 6 0 -1.365200 8.319448 4.372162 15 6 0 -1.373771 7.104246 3.433534 16 6 0 -1.499387 7.859309 5.800359 17 6 0 -2.209266 7.235658 8.040537 18 6 0 -0.890950 7.007099 7.765328 19 6 0 2.997858 4.744252 11.268435 20 6 0 0.109683 6.428973 8.681394 21 6 0 -0.108401 6.398440 10.064218 22 6 0 0.832822 5.843600 10.916358 23 6 0 2.017516 5.316176 10.389621 24 6 0 2.251290 5.348938 9.010536 25 6 0 1.300606 5.902606 8.167339 26 6 0 0.062456 9.652386 2.751354 27 6 0 1.187979 9.325458 1.997131 28 6 0 1.313253 9.799680 0.701562 29 6 0 0.352934 10.600269 0.105803 30 6 0 -0.775604 10.932581 0.846862 31 6 0 -0.899268 10.457749 2.141294 32 1 0 4.042602 11.816642 5.974252 33 1 0 0.794593 12.524722 3.468813 34 1 0 0.904677 7.946521 5.320410 35 1 0 -2.219798 8.957043 4.135848 36 1 0 -2.757783 7.022042 8.945755 37 1 0 -1.011581 6.825553 10.485833 38 1 0 0.658231 5.825433 11.985912 39 1 0 3.170013 4.940454 8.605437 40 1 0 1.475429 5.924284 7.098186 41 1 0 1.961291 8.705438 2.430139 42 1 0 0.485435 10.953805 -0.909428 43 1 0 -1.558931 11.555856 0.432552 44 1 0 -0.946210 11.045167 4.900709 45 1 0 -0.210275 10.061434 6.177617 46 1 0 -0.494597 6.482328 3.614656 47 1 0 -2.270379 6.502890 3.599942 48 1 0 -1.365052 7.426657 2.389961 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.904178 0.000000 3 F 8.727968 5.419683 0.000000 4 O 4.649188 4.244124 4.789946 0.000000 5 N 5.471842 3.865979 5.515426 2.843530 0.000000 6 N 5.993557 5.175435 6.092483 3.092455 1.352357 7 N 7.660585 5.274597 5.430614 4.464341 2.190560 8 N 2.553184 5.243545 7.421348 2.764464 4.375514 9 N 9.348861 12.642906 13.126247 8.980346 10.105130 10 C 7.268912 5.814113 5.997046 4.048248 2.083779 11 C 6.607212 3.970125 5.092140 3.780095 1.344178 12 C 4.096428 3.020903 5.802502 2.419222 1.447659 13 C 4.035577 2.884006 4.879466 1.404470 2.488592 14 C 2.848912 2.997882 5.891244 2.441316 3.846275 15 C 3.717702 3.808995 5.631730 2.953873 5.045648 16 C 1.733262 4.215157 7.178942 2.944319 4.279956 17 C 1.718012 6.318571 9.539301 4.985349 5.939777 18 C 2.539611 6.326700 8.790616 4.078011 5.342966 19 C 8.191614 11.531792 12.233188 7.951347 9.113991 20 C 3.986078 7.607035 9.482292 4.744755 6.035542 21 C 4.704313 8.679825 10.820095 6.054537 7.004666 22 C 6.078626 9.902060 11.610773 6.935364 7.903134 23 C 6.760625 10.171876 11.196067 6.737153 7.951046 24 C 6.292518 9.279606 9.909402 5.591317 7.112067 25 C 4.975497 7.966976 8.981365 4.462891 6.105746 26 C 5.265208 2.373886 3.622780 2.358821 2.976255 27 C 6.429385 3.622425 2.346918 2.646311 3.596894 28 C 7.599744 4.074808 1.344884 4.030571 4.596185 29 C 7.843542 3.614757 2.351563 4.944226 5.069043 30 C 6.923810 2.342254 3.608204 4.795879 4.647167 31 C 5.599942 1.354619 4.065349 3.685064 3.638037 32 H 8.069478 6.888925 6.622779 4.774534 3.125373 33 H 6.765490 3.343972 4.897376 4.260269 2.133177 34 H 4.127044 4.781725 5.735800 0.974268 3.238783 35 H 2.848851 2.275501 6.230775 3.357460 4.114800 36 H 2.453899 7.229336 10.618160 6.047896 6.865039 37 H 4.432346 8.683925 11.343121 6.555865 7.251113 38 H 6.777331 10.756391 12.649881 7.952194 8.740836 39 H 7.114988 9.724766 9.754068 5.780347 7.444104 40 H 4.914960 7.361365 7.989447 3.627623 5.630081 41 H 6.571669 4.511206 2.587085 2.247754 3.718901 42 H 8.877714 4.500891 2.596523 5.987652 6.030936 43 H 7.363154 2.555096 4.506531 5.765298 5.380624 44 H 4.130822 2.333228 6.146442 3.360556 2.075370 45 H 3.541964 3.867923 6.737307 2.709397 2.045882 46 H 4.208332 4.652235 5.517056 2.615968 5.170080 47 H 3.467260 4.384618 6.609522 3.938439 5.954734 48 H 4.613213 3.474715 4.914445 3.348171 5.237592 6 7 8 9 10 6 N 0.000000 7 N 2.261260 0.000000 8 N 4.473243 6.432002 0.000000 9 N 9.129045 11.227544 7.624295 0.000000 10 C 1.320054 1.359439 5.759657 9.917607 0.000000 11 C 2.203398 1.321513 5.649945 11.283843 2.088243 12 C 2.438241 3.602033 3.345515 9.962239 3.475032 13 C 3.300553 4.376024 2.955634 9.967359 4.273121 14 C 4.630517 5.868219 2.474326 10.036616 5.726812 15 C 5.748326 6.878724 3.182312 10.375267 6.761190 16 C 4.757069 6.436830 1.302951 8.885042 6.015945 17 C 6.083843 8.071687 2.305144 7.760271 7.401924 18 C 5.280962 7.384798 1.379649 6.862052 6.588031 19 C 8.206816 10.361204 6.482050 1.159858 9.080470 20 C 5.645635 7.873093 2.463316 5.387460 6.876497 21 C 6.530670 8.781693 3.726331 4.831208 7.723609 22 C 7.238047 9.493490 4.871031 3.508702 8.325273 23 C 7.162043 9.377539 5.079532 2.595296 8.154905 24 C 6.362457 8.529624 4.247540 3.509267 7.353055 25 C 5.553207 7.738435 2.868478 4.832023 6.673459 26 C 3.993132 4.275921 4.420626 11.308280 4.589782 27 C 4.333161 4.331943 5.187484 11.482011 4.665156 28 C 5.394937 4.861555 6.538544 12.796509 5.476045 29 C 6.088780 5.318978 7.208881 13.881535 6.153505 30 C 5.852649 5.269545 6.681957 13.747362 6.096311 31 C 4.873304 4.766625 5.351279 12.526011 5.363154 32 H 2.099296 2.151366 6.393654 9.637862 1.080837 33 H 3.231557 2.148742 6.124009 12.220138 3.147829 34 H 3.266525 5.015783 1.926268 8.129256 4.389309 35 H 5.106430 6.101075 3.316518 10.930733 6.141690 36 H 6.955591 8.969514 3.347920 7.718638 8.262809 37 H 6.896108 9.101347 4.065803 5.634873 8.114232 38 H 8.056526 10.295749 5.827854 3.491317 9.113780 39 H 6.623510 8.677815 4.887656 3.492279 7.492043 40 H 5.165355 7.235864 2.525471 5.645540 6.256136 41 H 4.125953 4.411617 4.937719 10.681017 4.472391 42 H 7.024815 6.025737 8.283589 14.884027 6.961180 43 H 6.651708 5.946845 7.440750 14.657096 6.869759 44 H 3.262665 3.968825 4.036928 10.875112 4.124939 45 H 2.522422 4.196069 2.737421 9.113450 3.756046 46 H 5.645111 6.910056 3.002218 9.651601 6.643063 47 H 6.656262 7.875461 3.486575 10.576407 7.732282 48 H 6.074673 6.861057 4.184831 11.331544 6.938816 11 12 13 14 15 11 C 0.000000 12 C 2.522696 0.000000 13 C 3.346035 1.553553 0.000000 14 C 4.760570 2.549277 1.563837 0.000000 15 C 5.839159 3.921330 2.560269 1.535517 0.000000 16 C 5.443021 2.968035 2.521213 1.506480 2.487521 17 C 7.220733 4.774871 4.810220 3.917145 4.683994 18 C 6.668217 4.355224 4.256220 3.668890 4.359701 19 C 10.329860 8.891762 8.888881 8.909371 9.277197 20 C 7.372245 5.318675 5.261180 4.931395 5.495149 21 C 8.340803 6.338551 6.491857 6.137534 6.787142 22 C 9.211610 7.410119 7.553896 7.334005 7.902591 23 C 9.215086 7.603509 7.587616 7.528096 7.942617 24 C 8.348050 6.779802 6.569654 6.589192 6.879326 25 C 7.383912 5.594628 5.322113 5.229820 5.568226 26 C 3.218324 2.512411 1.526217 2.538099 3.003521 27 C 3.605750 3.567757 2.533153 3.629263 3.682336 28 C 4.237394 4.702530 3.806446 4.778964 4.684990 29 C 4.539652 5.064378 4.351023 5.133804 5.126157 30 C 4.232510 4.383414 3.849072 4.427621 4.658844 31 C 3.575558 3.107889 2.562995 3.125091 3.625054 32 H 3.131892 4.461680 5.200901 6.636369 7.615709 33 H 1.080477 2.854920 3.538899 4.813011 5.838202 34 H 4.374668 2.655276 1.924543 2.488090 3.075883 35 H 4.872814 2.750071 2.166479 1.092112 2.154499 36 H 8.144685 5.732868 5.869240 4.953817 5.683909 37 H 8.578934 6.487861 6.781090 6.303471 7.067091 38 H 10.039249 8.262413 8.510268 8.263387 8.882993 39 H 8.601656 7.243057 6.914373 7.064444 7.216408 40 H 6.851528 5.129189 4.619227 4.608383 4.789564 41 H 3.912768 3.807847 2.725411 3.871173 3.833178 42 H 5.363141 6.108957 5.433877 6.185457 6.094019 43 H 4.887332 5.066490 4.698356 5.102195 5.371872 44 H 2.733727 1.090369 2.190344 2.807928 4.226851 45 H 3.309044 1.090315 2.180516 2.761890 4.198651 46 H 6.023383 4.220510 2.781780 2.169510 1.092032 47 H 6.795339 4.715393 3.510906 2.171532 1.092348 48 H 5.800470 4.242383 2.824856 2.173981 1.092277 16 17 18 19 20 16 C 0.000000 17 C 2.431310 0.000000 18 C 2.226558 1.365993 0.000000 19 C 7.734898 6.613665 5.702198 0.000000 20 C 3.596572 2.537511 1.474677 4.227602 0.000000 21 C 4.716935 3.034774 2.503547 3.719586 1.400249 22 C 5.972916 4.411629 3.775462 2.453550 2.420879 23 C 6.316443 5.202720 4.266768 1.435438 2.792165 24 C 5.538481 4.939349 3.764799 2.453796 2.421010 25 C 4.155868 3.756635 2.486852 3.720114 1.399861 26 C 3.866640 6.243137 5.748605 10.258997 6.749666 27 C 4.882220 7.240946 6.555061 10.498580 7.364219 28 C 6.137891 8.534805 7.909097 11.834443 8.745740 29 C 6.585736 8.991412 8.551400 12.879942 9.539373 30 C 5.874180 8.214109 7.955368 12.694235 9.079984 31 C 4.527779 6.848286 6.598243 11.451477 7.747381 32 H 6.812075 8.021272 7.118961 8.895986 7.198851 33 H 5.697765 7.609075 7.193418 11.234954 8.049736 34 H 2.453055 4.195362 3.175597 7.072123 3.772424 35 H 2.120049 4.267303 4.329116 9.790063 5.699088 36 H 3.489713 1.079779 2.208777 6.611397 2.940064 37 H 4.822891 2.753563 2.729223 4.584744 2.161136 38 H 6.859521 5.077130 4.648615 2.675366 3.403675 39 H 6.179925 5.875688 4.633381 2.675760 3.403979 40 H 3.778651 4.023022 2.686506 4.593609 2.150935 41 H 4.904141 7.143554 6.283619 9.740684 6.905717 42 H 7.650925 10.059220 9.629243 13.898603 10.611275 43 H 6.517772 8.773168 8.654882 13.585971 9.854572 44 H 3.356347 5.095703 4.951272 9.788010 6.059516 45 H 2.579435 3.930833 3.509004 8.030004 4.423352 46 H 2.771818 4.805832 4.202446 8.590604 5.102924 47 H 2.697431 4.501063 4.416728 9.468522 5.611712 48 H 3.440356 5.716484 5.412520 10.249760 6.538528 21 22 23 24 25 21 C 0.000000 22 C 1.385601 0.000000 23 C 2.407635 1.399689 0.000000 24 C 2.789237 2.426706 1.399143 0.000000 25 C 2.414395 2.789160 2.407571 1.386120 0.000000 26 C 8.005957 9.042545 8.998227 7.904936 6.702742 27 C 8.679051 9.581341 9.337899 8.132109 7.056916 28 C 10.062250 10.964645 10.698424 9.472490 8.421708 29 C 10.818421 11.820503 11.681155 10.510685 9.378405 30 C 10.293845 11.396470 11.419710 10.343342 9.121441 31 C 8.937348 10.064405 10.147822 9.122085 7.867781 32 H 7.957108 8.390730 8.114956 7.366072 6.877791 33 H 9.046883 10.005238 10.067584 9.182839 8.135393 34 H 5.091817 5.978468 5.818421 4.709334 3.526947 35 H 6.793381 8.061472 8.385727 7.534695 6.162447 36 H 2.942629 4.261976 5.272400 5.281504 4.281306 37 H 1.084398 2.133402 3.385691 3.873399 3.401978 38 H 2.146850 1.083862 2.157578 3.408482 3.872996 39 H 3.873211 3.408591 2.157018 1.083981 2.147638 40 H 3.395687 3.872711 3.390752 2.142444 1.083569 41 H 8.239237 9.026598 8.651220 7.392686 6.419333 42 H 11.896424 12.887362 12.720009 11.529894 10.419540 43 H 11.021432 12.176228 12.282825 11.252796 9.998155 44 H 6.996844 8.149190 8.469543 7.717623 6.493457 45 H 5.341683 6.429140 6.724693 6.024313 4.851557 46 H 6.461659 7.448816 7.319206 6.159544 4.928057 47 H 6.817032 7.974613 8.117516 7.145041 5.828669 48 H 7.844146 8.946293 8.938146 7.824759 6.542672 26 27 28 29 30 26 C 0.000000 27 C 1.393748 0.000000 28 C 2.405792 1.385308 0.000000 29 C 2.825208 2.428902 1.384949 0.000000 30 C 2.443017 2.785968 2.380735 1.390395 0.000000 31 C 1.394882 2.378963 2.720502 2.394065 1.384310 32 H 5.559914 5.492938 6.270466 7.037891 7.091319 33 H 3.049768 3.543429 3.918232 3.899797 3.446020 34 H 3.196773 3.609143 4.993485 5.876983 5.634938 35 H 2.758444 4.040146 4.998680 5.055730 4.099497 36 H 7.296785 8.316137 9.604964 10.031202 9.209420 37 H 8.304620 9.118424 10.487242 11.129035 10.480130 38 H 10.013869 10.597478 11.981663 12.807390 12.337636 39 H 8.132004 8.174743 9.462076 10.593074 10.567354 40 H 5.898321 6.137701 7.480762 8.486357 8.320411 41 H 2.146034 1.081634 2.145996 3.402901 3.867496 42 H 3.908187 3.404874 2.147690 1.083161 2.162227 43 H 3.410122 3.868862 3.377271 2.162207 1.083386 44 H 2.752630 3.992859 4.928412 4.987668 4.058997 45 H 3.461355 4.469142 5.690064 6.121639 5.430970 46 H 3.332397 3.678429 4.770667 5.476112 5.248276 47 H 4.010180 4.743008 5.666732 5.989932 5.425492 48 H 2.668755 3.205889 3.956671 4.270909 3.875578 31 32 33 34 35 31 C 0.000000 32 H 6.400019 0.000000 33 H 2.983932 4.162711 0.000000 34 H 4.434778 5.025129 4.939681 0.000000 35 H 2.823856 7.125636 4.718031 3.490944 0.000000 36 H 7.845945 8.835342 8.537901 5.235590 5.212376 37 H 9.101472 8.414874 9.218534 5.622296 6.806273 38 H 10.990934 9.137210 10.836975 6.999190 8.928243 39 H 9.422565 7.413940 9.463014 4.995957 8.072191 40 H 7.124764 6.524837 7.563178 2.752397 5.623858 41 H 3.367020 5.154822 4.126374 3.169551 4.522638 42 H 3.386795 7.796344 4.661797 6.930397 6.063015 43 H 2.135601 7.883883 3.961900 6.556509 4.572196 44 H 2.821637 5.160999 2.696257 3.633667 2.562675 45 H 4.113839 4.605331 3.796730 2.539838 3.070290 46 H 4.258935 7.389775 6.180114 2.647910 3.061401 47 H 4.432663 8.586445 6.758232 3.889095 2.512493 48 H 3.076736 7.833380 5.640767 3.742921 2.474024 36 37 38 39 40 36 H 0.000000 37 H 2.336593 0.000000 38 H 4.726899 2.457386 0.000000 39 H 6.291866 4.957339 4.303469 0.000000 40 H 4.747490 4.298099 4.956556 2.472113 0.000000 41 H 8.219290 8.790116 10.065047 7.332831 5.455414 42 H 11.095128 12.212105 13.878755 11.571517 9.507789 43 H 9.719431 11.124020 13.085628 11.529202 9.238648 44 H 5.985794 7.000217 8.945387 8.242319 6.075910 45 H 4.836351 5.447362 7.241153 6.598870 4.561256 46 H 5.816693 6.899141 8.475756 6.380802 4.040717 47 H 5.393032 7.007437 8.908434 7.556060 5.157865 48 H 6.714302 8.125848 9.936793 8.085800 5.700249 41 42 43 44 45 41 H 0.000000 42 H 4.287891 0.000000 43 H 4.950474 2.518494 0.000000 44 H 4.475668 5.984617 4.538794 0.000000 45 H 4.538503 7.176806 6.087523 1.771955 0.000000 46 H 3.518051 6.435985 6.082703 4.762078 4.411304 47 H 4.911892 6.909383 6.005912 4.906903 4.853006 48 H 3.563909 5.172141 4.573764 4.424127 4.756248 46 47 48 46 H 0.000000 47 H 1.775962 0.000000 48 H 1.774635 1.771162 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2319120 0.0729732 0.0655469 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.4768461079 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4343899030 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-13308.chk" B after Tr= -0.000010 -0.000002 0.000003 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 8.44D-15 for 3645. Iteration 1 A*A^-1 deviation from orthogonality is 2.15D-15 for 2953 902. Iteration 1 A^-1*A deviation from unit magnitude is 8.22D-15 for 3645. Iteration 1 A^-1*A deviation from orthogonality is 2.03D-15 for 3647 3397. Error on total polarization charges = 0.01037 SCF Done: E(RwB97XD) = -1794.99735037 A.U. after 3 cycles NFock= 3 Conv=0.58D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000090 0.000002014 0.000001320 2 9 0.000000264 0.000001838 0.000001201 3 9 -0.000001525 -0.000000514 -0.000000657 4 8 -0.000000479 -0.000000160 -0.000000521 5 7 0.000001659 -0.000000369 0.000000109 6 7 0.000001555 -0.000001189 -0.000000287 7 7 0.000002349 -0.000001251 -0.000000505 8 7 -0.000000438 0.000000423 0.000000345 9 7 0.000000045 -0.000003055 -0.000001874 10 6 0.000001945 -0.000001786 -0.000000545 11 6 0.000001662 -0.000000687 -0.000000028 12 6 0.000001158 0.000000458 0.000000579 13 6 -0.000000073 0.000000351 0.000000136 14 6 -0.000000707 0.000001265 0.000000471 15 6 -0.000001592 0.000001323 0.000000410 16 6 -0.000000147 0.000000937 0.000000776 17 6 0.000000327 0.000001272 0.000000685 18 6 0.000000038 0.000000476 0.000000149 19 6 -0.000000222 -0.000002637 -0.000001695 20 6 -0.000000040 -0.000000300 -0.000000191 21 6 0.000000419 -0.000000298 -0.000000158 22 6 0.000000449 -0.000001111 -0.000000417 23 6 -0.000000035 -0.000001690 -0.000001017 24 6 -0.000000513 -0.000001811 -0.000001387 25 6 -0.000000624 -0.000001031 -0.000000806 26 6 -0.000000431 0.000000482 0.000000339 27 6 -0.000000921 0.000000040 -0.000000287 28 6 -0.000001122 0.000000160 -0.000000175 29 6 -0.000000874 0.000000672 0.000000404 30 6 -0.000000249 0.000001444 0.000000605 31 6 0.000000110 0.000001143 0.000000803 32 1 0.000002249 -0.000002428 -0.000001007 33 1 0.000001710 0.000000001 0.000000355 34 1 -0.000000396 -0.000000503 0.000000028 35 1 -0.000000294 0.000001807 0.000001044 36 1 0.000000422 0.000001464 0.000000960 37 1 0.000001010 0.000000135 0.000000308 38 1 0.000000887 -0.000001040 -0.000000510 39 1 -0.000001023 -0.000002267 -0.000001653 40 1 -0.000001013 -0.000000983 -0.000000753 41 1 -0.000001073 -0.000000643 -0.000000669 42 1 -0.000001010 0.000000779 0.000000294 43 1 -0.000000097 0.000001910 0.000001165 44 1 0.000001507 0.000000761 0.000000946 45 1 0.000001197 0.000000323 0.000000355 46 1 -0.000002045 0.000000776 0.000000016 47 1 -0.000002015 0.000001946 0.000000768 48 1 -0.000001912 0.000001552 0.000000571 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003055 RMS 0.000001082 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000000363 RMS 0.000000092 Search for a local minimum. Step number 211 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 DE= -2.00D-11 DEPred=-7.91D-12 R= 2.53D+00 Trust test= 2.53D+00 RLast= 2.81D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 ITU= 0 -1 0 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 ITU= 0 -1 -1 0 0 0 -1 0 0 0 -1 0 0 -1 0 0 -1 0 -1 0 ITU= -1 -1 0 -1 0 -1 0 0 0 0 -1 -1 0 -1 0 -1 0 0 -1 0 ITU= -1 0 -1 -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 Eigenvalues --- 0.00038 0.00210 0.00267 0.00372 0.00532 Eigenvalues --- 0.00606 0.00881 0.01119 0.01173 0.01347 Eigenvalues --- 0.01492 0.01679 0.01689 0.01810 0.01877 Eigenvalues --- 0.01936 0.01992 0.02018 0.02090 0.02151 Eigenvalues --- 0.02194 0.02206 0.02245 0.02295 0.02327 Eigenvalues --- 0.02363 0.02446 0.02659 0.02738 0.02833 Eigenvalues --- 0.03005 0.03193 0.03889 0.04129 0.04317 Eigenvalues --- 0.04658 0.04926 0.05151 0.05372 0.05441 Eigenvalues --- 0.05770 0.05877 0.06263 0.06812 0.07143 Eigenvalues --- 0.07913 0.08419 0.08560 0.09048 0.10055 Eigenvalues --- 0.10461 0.12623 0.12999 0.13322 0.13737 Eigenvalues --- 0.14239 0.14476 0.14534 0.14684 0.15078 Eigenvalues --- 0.15475 0.15850 0.15965 0.16249 0.16372 Eigenvalues --- 0.16943 0.17231 0.17895 0.18529 0.19200 Eigenvalues --- 0.20078 0.20306 0.20946 0.21250 0.21427 Eigenvalues --- 0.22027 0.22072 0.22267 0.23398 0.23711 Eigenvalues --- 0.23955 0.24192 0.24802 0.25205 0.26987 Eigenvalues --- 0.27396 0.27650 0.28623 0.28909 0.29828 Eigenvalues --- 0.30886 0.31744 0.32323 0.33020 0.33383 Eigenvalues --- 0.33741 0.33995 0.34333 0.34501 0.34948 Eigenvalues --- 0.35243 0.35325 0.35446 0.35571 0.35585 Eigenvalues --- 0.35696 0.35785 0.35845 0.36100 0.36592 Eigenvalues --- 0.37045 0.37779 0.37958 0.38848 0.39108 Eigenvalues --- 0.40058 0.41176 0.41997 0.43107 0.43452 Eigenvalues --- 0.44518 0.45715 0.46819 0.47327 0.47816 Eigenvalues --- 0.48283 0.48950 0.49825 0.50567 0.51537 Eigenvalues --- 0.51983 0.53030 0.54303 0.55942 0.59284 Eigenvalues --- 0.60876 0.65845 1.26508 En-DIIS/RFO-DIIS IScMMF= 0 using points: 211 210 209 208 207 RFO step: Lambda=-5.05311021D-12. DidBck=T Rises=F RFO-DIIS coefs: 0.43059 0.36564 -0.01404 0.28258 -0.06476 Iteration 1 RMS(Cart)= 0.00001054 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27539 0.00000 0.00000 0.00000 0.00000 3.27539 R2 3.24657 0.00000 0.00000 0.00000 0.00000 3.24657 R3 2.55986 0.00000 0.00000 0.00000 0.00000 2.55986 R4 2.54146 0.00000 0.00000 0.00000 0.00000 2.54146 R5 2.65406 0.00000 0.00000 0.00000 0.00000 2.65406 R6 1.84110 0.00000 0.00000 0.00000 0.00000 1.84110 R7 2.55558 0.00000 0.00000 0.00000 0.00000 2.55558 R8 2.54013 0.00000 0.00000 0.00000 0.00000 2.54013 R9 2.73568 0.00000 0.00000 0.00000 0.00000 2.73568 R10 2.49454 0.00000 0.00000 0.00000 0.00000 2.49454 R11 2.56897 0.00000 0.00000 0.00000 0.00000 2.56897 R12 2.49730 0.00000 0.00000 0.00000 0.00000 2.49730 R13 2.46222 0.00000 0.00000 0.00000 0.00000 2.46222 R14 2.60716 0.00000 0.00000 0.00000 0.00000 2.60716 R15 2.19181 0.00000 0.00000 0.00000 0.00000 2.19181 R16 2.04249 0.00000 0.00000 0.00000 0.00000 2.04249 R17 2.04181 0.00000 0.00000 0.00000 0.00000 2.04181 R18 2.93579 0.00000 0.00000 0.00000 0.00000 2.93579 R19 2.06050 0.00000 0.00000 0.00000 0.00000 2.06050 R20 2.06040 0.00000 0.00000 0.00000 0.00000 2.06040 R21 2.95522 0.00000 0.00000 0.00000 0.00000 2.95522 R22 2.88413 0.00000 0.00000 0.00000 0.00000 2.88413 R23 2.90171 0.00000 0.00000 0.00000 0.00000 2.90171 R24 2.84683 0.00000 0.00000 0.00000 0.00000 2.84683 R25 2.06379 0.00000 0.00000 0.00000 0.00000 2.06379 R26 2.06364 0.00000 0.00000 0.00000 0.00000 2.06364 R27 2.06424 0.00000 0.00000 0.00000 0.00000 2.06424 R28 2.06410 0.00000 0.00000 0.00000 0.00000 2.06410 R29 2.58135 0.00000 0.00000 0.00000 0.00000 2.58135 R30 2.04049 0.00000 0.00000 0.00000 0.00000 2.04049 R31 2.78674 0.00000 0.00000 0.00000 0.00000 2.78673 R32 2.71258 0.00000 0.00000 0.00000 0.00000 2.71259 R33 2.64609 0.00000 0.00000 0.00000 0.00000 2.64609 R34 2.64535 0.00000 0.00000 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0.00000 1.86064 A3 1.91279 0.00000 0.00000 0.00000 0.00000 1.91280 A4 2.11298 0.00000 0.00000 0.00000 0.00000 2.11298 A5 2.25553 0.00000 0.00000 0.00000 0.00000 2.25553 A6 1.78838 0.00000 0.00000 0.00000 0.00000 1.78838 A7 1.78572 0.00000 0.00000 0.00000 0.00000 1.78572 A8 1.95767 0.00000 0.00000 0.00000 0.00000 1.95767 A9 2.00893 0.00000 0.00000 0.00000 0.00000 2.00894 A10 2.12277 0.00000 0.00000 0.00000 0.00000 2.12277 A11 2.15146 0.00000 0.00000 0.00000 0.00000 2.15146 A12 1.92894 0.00000 0.00000 0.00000 0.00000 1.92894 A13 2.14437 0.00000 0.00000 0.00000 0.00000 2.14437 A14 2.20985 0.00000 0.00000 0.00000 0.00000 2.20985 A15 1.95449 0.00000 0.00000 0.00000 0.00000 1.95449 A16 1.90064 0.00000 0.00000 0.00000 0.00000 1.90064 A17 1.86028 0.00000 0.00000 0.00000 0.00000 1.86028 A18 1.93133 0.00000 0.00000 0.00000 0.00000 1.93134 A19 1.91787 0.00000 0.00000 0.00000 0.00000 1.91787 A20 1.89709 0.00000 0.00000 0.00000 0.00000 1.89709 A21 1.91354 0.00000 0.00000 0.00000 0.00000 1.91354 A22 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000050 0.000006 NO RMS Displacement 0.000011 0.000004 NO Predicted change in Energy=-6.571321D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992903 7.927693 6.677247 2 9 0 -2.007028 10.812331 2.835647 3 9 0 2.412039 9.469453 -0.000107 4 8 0 1.072983 8.393435 4.471210 5 7 0 1.117252 11.169696 5.084438 6 7 0 2.151763 10.906543 5.914742 7 7 0 2.699661 12.550846 4.462374 8 7 0 -0.511388 7.358185 6.486227 9 7 0 3.789808 4.281888 11.978582 10 6 0 3.071513 11.759316 5.503181 11 6 0 1.464073 12.145311 4.227288 12 6 0 -0.104889 10.396144 5.145310 13 6 0 -0.064487 9.169024 4.193430 14 6 0 -1.365202 8.319448 4.372161 15 6 0 -1.373772 7.104245 3.433535 16 6 0 -1.499387 7.859310 5.800359 17 6 0 -2.209264 7.235665 8.040540 18 6 0 -0.890948 7.007104 7.765331 19 6 0 2.997863 4.744244 11.268425 20 6 0 0.109685 6.428977 8.681394 21 6 0 -0.108391 6.398452 10.064220 22 6 0 0.832831 5.843607 10.916357 23 6 0 2.017519 5.316172 10.389615 24 6 0 2.251286 5.348928 9.010528 25 6 0 1.300601 5.902600 8.167335 26 6 0 0.062455 9.652387 2.751354 27 6 0 1.187983 9.325464 1.997136 28 6 0 1.313260 9.799685 0.701567 29 6 0 0.352938 10.600266 0.105802 30 6 0 -0.775604 10.932573 0.846856 31 6 0 -0.899271 10.457744 2.141289 32 1 0 4.042589 11.816639 5.974279 33 1 0 0.794607 12.524713 3.468804 34 1 0 0.904676 7.946525 5.320411 35 1 0 -2.219801 8.957042 4.135849 36 1 0 -2.757781 7.022050 8.945758 37 1 0 -1.011567 6.825572 10.485838 38 1 0 0.658247 5.825446 11.985911 39 1 0 3.170003 4.940435 8.605426 40 1 0 1.475420 5.924274 7.098181 41 1 0 1.961296 8.705447 2.430147 42 1 0 0.485440 10.953800 -0.909430 43 1 0 -1.558934 11.555841 0.432540 44 1 0 -0.946214 11.045175 4.900697 45 1 0 -0.210291 10.061443 6.177614 46 1 0 -0.494598 6.482327 3.614658 47 1 0 -2.270379 6.502888 3.599944 48 1 0 -1.365055 7.426654 2.389961 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.904179 0.000000 3 F 8.727970 5.419683 0.000000 4 O 4.649188 4.244124 4.789943 0.000000 5 N 5.471837 3.865992 5.515423 2.843525 0.000000 6 N 5.993543 5.175446 6.092488 3.092453 1.352356 7 N 7.660580 5.274618 5.430603 4.464328 2.190560 8 N 2.553184 5.243548 7.421347 2.764465 4.375511 9 N 9.348862 12.642913 13.126236 8.980345 10.105132 10 C 7.268900 5.814129 5.997046 4.048239 2.083779 11 C 6.607211 3.970144 5.092124 3.780082 1.344178 12 C 4.096426 3.020908 5.802499 2.419222 1.447659 13 C 4.035576 2.884007 4.879465 1.404470 2.488592 14 C 2.848912 2.997880 5.891247 2.441317 3.846275 15 C 3.717704 3.808988 5.631737 2.953878 5.045650 16 C 1.733262 4.215158 7.178943 2.944320 4.279954 17 C 1.718012 6.318572 9.539300 4.985348 5.939769 18 C 2.539611 6.326703 8.790614 4.078011 5.342960 19 C 8.191615 11.531798 12.233176 7.951346 9.113991 20 C 3.986077 7.607038 9.482288 4.744754 6.035537 21 C 4.704314 8.679828 10.820087 6.054532 7.004656 22 C 6.078628 9.902065 11.610763 6.935360 7.903126 23 C 6.760625 10.171882 11.196058 6.737152 7.951046 24 C 6.292516 9.279610 9.909395 5.591318 7.112072 25 C 4.975495 7.966980 8.981361 4.462893 6.105749 26 C 5.265209 2.373886 3.622781 2.358820 2.976256 27 C 6.429386 3.622425 2.346918 2.646308 3.596891 28 C 7.599746 4.074808 1.344884 4.030568 4.596184 29 C 7.843544 3.614757 2.351563 4.944224 5.069047 30 C 6.923812 2.342254 3.608204 4.795877 4.647175 31 C 5.599943 1.354618 4.065349 3.685062 3.638044 32 H 8.069462 6.888941 6.622784 4.774526 3.125372 33 H 6.765496 3.343994 4.897351 4.260255 2.133177 34 H 4.127043 4.781728 5.735797 0.974268 3.238781 35 H 2.848850 2.275499 6.230781 3.357461 4.114800 36 H 2.453898 7.229337 10.618160 6.047895 6.865030 37 H 4.432350 8.683928 11.343113 6.555859 7.251097 38 H 6.777334 10.756396 12.649870 7.952189 8.740826 39 H 7.114984 9.724770 9.754061 5.780350 7.444114 40 H 4.914955 7.361368 7.989445 3.627629 5.630089 41 H 6.571670 4.511206 2.587085 2.247752 3.718896 42 H 8.877717 4.500890 2.596524 5.987650 6.030941 43 H 7.363157 2.555096 4.506531 5.765297 5.380634 44 H 4.130830 2.333232 6.146433 3.360556 2.075370 45 H 3.541955 3.867924 6.737306 2.709401 2.045882 46 H 4.208333 4.652229 5.517062 2.615975 5.170081 47 H 3.467261 4.384610 6.609532 3.938444 5.954734 48 H 4.613214 3.474705 4.914457 3.348177 5.237596 6 7 8 9 10 6 N 0.000000 7 N 2.261260 0.000000 8 N 4.473233 6.431993 0.000000 9 N 9.129042 11.227532 7.624294 0.000000 10 C 1.320054 1.359439 5.759645 9.917595 0.000000 11 C 2.203398 1.321514 5.649940 11.283839 2.088243 12 C 2.438240 3.602033 3.345518 9.962249 3.475031 13 C 3.300553 4.376022 2.955634 9.967361 4.273120 14 C 4.630514 5.868218 2.474327 10.036615 5.726809 15 C 5.748327 6.878723 3.182314 10.375263 6.761190 16 C 4.757060 6.436826 1.302951 8.885042 6.015937 17 C 6.083825 8.071677 2.305143 7.760272 7.401906 18 C 5.280946 7.384786 1.379649 6.862053 6.588014 19 C 8.206811 10.361192 6.482049 1.159858 9.080457 20 C 5.645622 7.873080 2.463315 5.387461 6.876480 21 C 6.530647 8.781673 3.726329 4.831209 7.723583 22 C 7.238029 9.493471 4.871029 3.508703 8.325249 23 C 7.162036 9.377527 5.079530 2.595297 8.154890 24 C 6.362459 8.529617 4.247538 3.509269 7.353049 25 C 5.553206 7.738429 2.868477 4.832024 6.673452 26 C 3.993136 4.275922 4.420626 11.308279 4.589786 27 C 4.333165 4.331934 5.187483 11.482004 4.665155 28 C 5.394944 4.861550 6.538543 12.796501 5.476049 29 C 6.088789 5.318984 7.208881 13.881530 6.153515 30 C 5.852660 5.269559 6.681958 13.747361 6.096326 31 C 4.873313 4.766636 5.351280 12.526012 5.363165 32 H 2.099296 2.151365 6.393638 9.637844 1.080837 33 H 3.231557 2.148743 6.124008 12.220136 3.147829 34 H 3.266522 5.015772 1.926268 8.129255 4.389301 35 H 5.106426 6.101078 3.316518 10.930733 6.141689 36 H 6.955571 8.969503 3.347919 7.718641 8.262789 37 H 6.896079 9.101323 4.065802 5.634875 8.114200 38 H 8.056503 10.295726 5.827853 3.491318 9.113751 39 H 6.623522 8.677814 4.887654 3.492281 7.492046 40 H 5.165363 7.235862 2.525469 5.645541 6.256137 41 H 4.125954 4.411600 4.937718 10.681008 4.472386 42 H 7.024826 6.025745 8.283589 14.884022 6.961193 43 H 6.651721 5.946867 7.440751 14.657098 6.869778 44 H 3.262663 3.968825 4.036938 10.875128 4.124938 45 H 2.522419 4.196069 2.737426 9.113467 3.756045 46 H 5.645113 6.910053 3.002219 9.651595 6.643063 47 H 6.656261 7.875460 3.486575 10.576402 7.732280 48 H 6.074678 6.861061 4.184833 11.331541 6.938821 11 12 13 14 15 11 C 0.000000 12 C 2.522695 0.000000 13 C 3.346032 1.553555 0.000000 14 C 4.760569 2.549277 1.563837 0.000000 15 C 5.839158 3.921332 2.560270 1.535517 0.000000 16 C 5.443020 2.968037 2.521213 1.506480 2.487521 17 C 7.220729 4.774870 4.810219 3.917145 4.683996 18 C 6.668211 4.355225 4.256220 3.668891 4.359703 19 C 10.329856 8.891771 8.888882 8.909370 9.277193 20 C 7.372239 5.318680 5.261181 4.931395 5.495149 21 C 8.340792 6.338551 6.491854 6.137534 6.787144 22 C 9.211600 7.410121 7.553895 7.334005 7.902590 23 C 9.215081 7.603517 7.587617 7.528095 7.942614 24 C 8.348049 6.779813 6.569656 6.589190 6.879320 25 C 7.383911 5.594638 5.322116 5.229819 5.568221 26 C 3.218320 2.512410 1.526217 2.538100 3.003523 27 C 3.605737 3.567754 2.533152 3.629266 3.682343 28 C 4.237384 4.702527 3.806445 4.778967 4.684996 29 C 4.539651 5.064376 4.351023 5.133806 5.126159 30 C 4.232519 4.383414 3.849071 4.427621 4.658842 31 C 3.575566 3.107890 2.562995 3.125091 3.625053 32 H 3.131892 4.461678 5.200900 6.636365 7.615709 33 H 1.080477 2.854921 3.538895 4.813012 5.838201 34 H 4.374660 2.655281 1.924544 2.488091 3.075885 35 H 4.872818 2.750069 2.166479 1.092112 2.154500 36 H 8.144680 5.732866 5.869238 4.953817 5.683911 37 H 8.578920 6.487857 6.781086 6.303472 7.067095 38 H 10.039237 8.262414 8.510266 8.263388 8.882994 39 H 8.601658 7.243072 6.914376 7.064442 7.216400 40 H 6.851530 5.129201 4.619231 4.608381 4.789558 41 H 3.912750 3.807845 2.725411 3.871176 3.833186 42 H 5.363142 6.108956 5.433877 6.185458 6.094021 43 H 4.887347 5.066492 4.698357 5.102194 5.371868 44 H 2.733727 1.090369 2.190345 2.807933 4.226855 45 H 3.309044 1.090315 2.180518 2.761888 4.198652 46 H 6.023379 4.220513 2.781782 2.169510 1.092032 47 H 6.795339 4.715394 3.510906 2.171532 1.092349 48 H 5.800471 4.242386 2.824859 2.173982 1.092277 16 17 18 19 20 16 C 0.000000 17 C 2.431310 0.000000 18 C 2.226559 1.365992 0.000000 19 C 7.734898 6.613667 5.702198 0.000000 20 C 3.596572 2.537511 1.474677 4.227603 0.000000 21 C 4.716936 3.034777 2.503546 3.719588 1.400248 22 C 5.972917 4.411631 3.775461 2.453551 2.420879 23 C 6.316443 5.202720 4.266767 1.435439 2.792164 24 C 5.538479 4.939348 3.764798 2.453797 2.421010 25 C 4.155866 3.756633 2.486851 3.720114 1.399861 26 C 3.866641 6.243136 5.748605 10.258996 6.749666 27 C 4.882220 7.240945 6.555060 10.498574 7.364216 28 C 6.137893 8.534805 7.909096 11.834436 8.745737 29 C 6.585737 8.991412 8.551400 12.879937 9.539372 30 C 5.874181 8.214110 7.955369 12.694235 9.079984 31 C 4.527780 6.848287 6.598244 11.451478 7.747382 32 H 6.812064 8.021248 7.118938 8.895966 7.198827 33 H 5.697767 7.609077 7.193417 11.234952 8.049734 34 H 2.453055 4.195360 3.175596 7.072122 3.772422 35 H 2.120048 4.267301 4.329115 9.790063 5.699087 36 H 3.489712 1.079779 2.208777 6.611401 2.940065 37 H 4.822892 2.753567 2.729224 4.584746 2.161136 38 H 6.859522 5.077134 4.648615 2.675368 3.403675 39 H 6.179922 5.875686 4.633380 2.675760 3.403979 40 H 3.778648 4.023018 2.686505 4.593609 2.150935 41 H 4.904142 7.143552 6.283617 9.740676 6.905713 42 H 7.650927 10.059221 9.629243 13.898597 10.611273 43 H 6.517773 8.773170 8.654884 13.585973 9.854573 44 H 3.356357 5.095712 4.951282 9.788026 6.059528 45 H 2.579434 3.930828 3.509006 8.030020 4.423359 46 H 2.771818 4.805833 4.202448 8.590598 5.102923 47 H 2.697431 4.501065 4.416730 9.468517 5.611711 48 H 3.440356 5.716486 5.412522 10.249757 6.538528 21 22 23 24 25 21 C 0.000000 22 C 1.385601 0.000000 23 C 2.407635 1.399689 0.000000 24 C 2.789237 2.426706 1.399143 0.000000 25 C 2.414394 2.789159 2.407571 1.386120 0.000000 26 C 8.005954 9.042542 8.998226 7.904936 6.702743 27 C 8.679045 9.581334 9.337894 8.132105 7.056914 28 C 10.062244 10.964639 10.698418 9.472485 8.421706 29 C 10.818417 11.820499 11.681151 10.510682 9.378403 30 C 10.293844 11.396468 11.419709 10.343341 9.121440 31 C 8.937347 10.064405 10.147823 9.122086 7.867783 32 H 7.957073 8.390697 8.114935 7.366062 6.877779 33 H 9.046878 10.005233 10.067582 9.182839 8.135393 34 H 5.091813 5.978464 5.818419 4.709334 3.526948 35 H 6.793380 8.061472 8.385726 7.534693 6.162445 36 H 2.942634 4.261981 5.272403 5.281504 4.281305 37 H 1.084398 2.133403 3.385691 3.873399 3.401977 38 H 2.146851 1.083862 2.157578 3.408482 3.872996 39 H 3.873211 3.408591 2.157019 1.083981 2.147638 40 H 3.395686 3.872711 3.390751 2.142443 1.083569 41 H 8.239229 9.026589 8.651212 7.392681 6.419330 42 H 11.896420 12.887357 12.720005 11.529890 10.419538 43 H 11.021433 12.176230 12.282826 11.252796 9.998156 44 H 6.996853 8.149201 8.469558 7.717639 6.493472 45 H 5.341684 6.429147 6.724707 6.024331 4.851573 46 H 6.461659 7.448815 7.319200 6.159537 4.928052 47 H 6.817034 7.974613 8.117511 7.145033 5.828662 48 H 7.844147 8.946293 8.938143 7.824754 6.542669 26 27 28 29 30 26 C 0.000000 27 C 1.393749 0.000000 28 C 2.405792 1.385308 0.000000 29 C 2.825208 2.428902 1.384949 0.000000 30 C 2.443017 2.785968 2.380735 1.390395 0.000000 31 C 1.394882 2.378963 2.720502 2.394065 1.384310 32 H 5.559919 5.492940 6.270473 7.037905 7.091335 33 H 3.049760 3.543409 3.918212 3.899788 3.446024 34 H 3.196773 3.609141 4.993482 5.876981 5.634938 35 H 2.758446 4.040151 4.998686 5.055735 4.099501 36 H 7.296784 8.316136 9.604963 10.031203 9.209421 37 H 8.304616 9.118418 10.487236 11.129031 10.480129 38 H 10.013865 10.597471 11.981655 12.807385 12.337635 39 H 8.132005 8.174740 9.462071 10.593071 10.567353 40 H 5.898322 6.137701 7.480761 8.486356 8.320411 41 H 2.146035 1.081634 2.145995 3.402901 3.867496 42 H 3.908187 3.404874 2.147691 1.083161 2.162227 43 H 3.410122 3.868862 3.377270 2.162206 1.083386 44 H 2.752625 3.992852 4.928403 4.987660 4.058992 45 H 3.461355 4.469142 5.690063 6.121638 5.430969 46 H 3.332399 3.678435 4.770672 5.476113 5.248274 47 H 4.010183 4.743016 5.666739 5.989936 5.425491 48 H 2.668760 3.205900 3.956681 4.270913 3.875577 31 32 33 34 35 31 C 0.000000 32 H 6.400031 0.000000 33 H 2.983937 4.162712 0.000000 34 H 4.434779 5.025119 4.939674 0.000000 35 H 2.823859 7.125633 4.718038 3.490944 0.000000 36 H 7.845945 8.835316 8.537903 5.235589 5.212374 37 H 9.101471 8.414833 9.218527 5.622291 6.806273 38 H 10.990934 9.137171 10.836969 6.999185 8.928243 39 H 9.422566 7.413941 9.463016 4.995959 8.072189 40 H 7.124766 6.524835 7.563180 2.752401 5.623855 41 H 3.367020 5.154819 4.126350 3.169548 4.522642 42 H 3.386795 7.796361 4.661790 6.930395 6.063020 43 H 2.135602 7.883904 3.961914 6.556510 4.572198 44 H 2.821633 5.160997 2.696258 3.633674 2.562677 45 H 4.113838 4.605329 3.796732 2.539848 3.070282 46 H 4.258933 7.389774 6.180110 2.647912 3.061402 47 H 4.432662 8.586442 6.758233 3.889096 2.512493 48 H 3.076735 7.833385 5.640767 3.742925 2.474026 36 37 38 39 40 36 H 0.000000 37 H 2.336603 0.000000 38 H 4.726906 2.457387 0.000000 39 H 6.291866 4.957340 4.303470 0.000000 40 H 4.747488 4.298099 4.956556 2.472112 0.000000 41 H 8.219288 8.790108 10.065037 7.332827 5.455414 42 H 11.095128 12.212101 13.878750 11.571513 9.507788 43 H 9.719433 11.124021 13.085629 11.529202 9.238648 44 H 5.985802 7.000223 8.945397 8.242336 6.075926 45 H 4.836345 5.447357 7.241156 6.598893 4.561275 46 H 5.816694 6.899144 8.475756 6.380791 4.040709 47 H 5.393034 7.007443 8.908435 7.556048 5.157855 48 H 6.714303 8.125852 9.936794 8.085792 5.700244 41 42 43 44 45 41 H 0.000000 42 H 4.287891 0.000000 43 H 4.950474 2.518492 0.000000 44 H 4.475662 5.984610 4.538791 0.000000 45 H 4.538504 7.176805 6.087523 1.771956 0.000000 46 H 3.518060 6.435986 6.082699 4.762083 4.411309 47 H 4.911901 6.909386 6.005908 4.906907 4.853004 48 H 3.563922 5.172144 4.573759 4.424129 4.756249 46 47 48 46 H 0.000000 47 H 1.775961 0.000000 48 H 1.774635 1.771162 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2319118 0.0729733 0.0655470 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.4770002250 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4345440200 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-13308.chk" B after Tr= 0.000009 0.000004 -0.000006 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 7.33D-15 for 3660. Iteration 1 A*A^-1 deviation from orthogonality is 2.65D-15 for 1364 734. Iteration 1 A^-1*A deviation from unit magnitude is 7.55D-15 for 3660. Iteration 1 A^-1*A deviation from orthogonality is 2.70D-15 for 2210 1157. Error on total polarization charges = 0.01037 SCF Done: E(RwB97XD) = -1794.99735037 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 -0.000000110 0.000002079 0.000001158 2 9 0.000000169 0.000002057 0.000001516 3 9 -0.000001740 -0.000000511 -0.000000552 4 8 -0.000000746 -0.000000786 0.000000076 5 7 0.000001395 -0.000000340 -0.000000343 6 7 0.000002205 -0.000001379 0.000000017 7 7 0.000001114 -0.000001319 -0.000000986 8 7 -0.000000549 0.000000545 0.000000121 9 7 0.000000172 -0.000003125 -0.000001880 10 6 0.000001953 -0.000002058 -0.000000274 11 6 0.000002535 -0.000000059 0.000000150 12 6 0.000000790 0.000000109 0.000000524 13 6 0.000000135 0.000000985 0.000000605 14 6 -0.000000782 0.000001092 0.000000645 15 6 -0.000001650 0.000001464 0.000000677 16 6 0.000000208 0.000001009 0.000000973 17 6 -0.000000243 0.000001312 0.000001033 18 6 0.000000240 0.000000433 -0.000000634 19 6 -0.000000989 -0.000002309 -0.000001963 20 6 -0.000000041 -0.000000192 -0.000000133 21 6 0.000000453 -0.000000545 0.000000344 22 6 0.000000421 -0.000001199 -0.000000443 23 6 0.000000553 -0.000001729 -0.000000888 24 6 -0.000000616 -0.000001862 -0.000001014 25 6 -0.000000213 -0.000001064 -0.000001154 26 6 -0.000000122 0.000000000 0.000000125 27 6 -0.000000924 0.000000054 -0.000000503 28 6 -0.000001023 0.000000149 -0.000000286 29 6 -0.000000910 0.000000616 0.000000381 30 6 -0.000000063 0.000001567 0.000000337 31 6 -0.000000124 0.000001048 0.000000515 32 1 0.000002406 -0.000002439 -0.000000965 33 1 0.000001835 -0.000000067 0.000000489 34 1 -0.000000411 -0.000000084 -0.000000444 35 1 -0.000000211 0.000001732 0.000000892 36 1 0.000000499 0.000001376 0.000001080 37 1 0.000000981 0.000000111 0.000000274 38 1 0.000000881 -0.000001103 -0.000000625 39 1 -0.000000963 -0.000002153 -0.000001640 40 1 -0.000001103 -0.000000980 -0.000000737 41 1 -0.000001183 -0.000000572 -0.000000605 42 1 -0.000000953 0.000000779 0.000000390 43 1 -0.000000121 0.000001978 0.000001266 44 1 0.000001462 0.000000565 0.000001054 45 1 0.000001180 0.000000409 0.000000197 46 1 -0.000002002 0.000000821 -0.000000088 47 1 -0.000002003 0.000001967 0.000000782 48 1 -0.000001794 0.000001616 0.000000537 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003125 RMS 0.000001110 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000000902 RMS 0.000000163 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= -7.73D-12 DEPred=-6.57D-12 R= 1.18D+00 Trust test= 1.18D+00 RLast= 4.05D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 ITU= -1 0 -1 0 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 0 -1 ITU= 0 0 -1 -1 0 0 0 -1 0 0 0 -1 0 0 -1 0 0 -1 0 -1 ITU= 0 -1 -1 0 -1 0 -1 0 0 0 0 -1 -1 0 -1 0 -1 0 0 -1 ITU= 0 -1 0 -1 -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 Eigenvalues --- 0.00192 0.00296 0.00378 0.00491 0.00732 Eigenvalues --- 0.00817 0.00964 0.01170 0.01359 0.01410 Eigenvalues --- 0.01546 0.01697 0.01758 0.01826 0.01856 Eigenvalues --- 0.01960 0.02047 0.02069 0.02106 0.02179 Eigenvalues --- 0.02194 0.02212 0.02276 0.02304 0.02324 Eigenvalues --- 0.02502 0.02559 0.02741 0.02858 0.02965 Eigenvalues --- 0.03077 0.03774 0.03888 0.04079 0.04512 Eigenvalues --- 0.04722 0.05204 0.05258 0.05401 0.05563 Eigenvalues --- 0.05720 0.05900 0.06571 0.06879 0.07002 Eigenvalues --- 0.07746 0.08235 0.08621 0.09030 0.10311 Eigenvalues --- 0.10854 0.12726 0.13107 0.13220 0.13611 Eigenvalues --- 0.14275 0.14663 0.14818 0.14937 0.15168 Eigenvalues --- 0.15405 0.15919 0.16019 0.16386 0.16406 Eigenvalues --- 0.17035 0.17387 0.18704 0.19119 0.19614 Eigenvalues --- 0.19936 0.21089 0.21322 0.21529 0.21802 Eigenvalues --- 0.22168 0.22423 0.22972 0.23349 0.23553 Eigenvalues --- 0.24049 0.24466 0.25272 0.25856 0.26356 Eigenvalues --- 0.27526 0.28397 0.29257 0.29831 0.30265 Eigenvalues --- 0.31470 0.32536 0.32877 0.33444 0.33703 Eigenvalues --- 0.34074 0.34336 0.34501 0.34642 0.34893 Eigenvalues --- 0.35238 0.35372 0.35536 0.35600 0.35679 Eigenvalues --- 0.35803 0.35966 0.36121 0.36543 0.36679 Eigenvalues --- 0.37336 0.37713 0.38519 0.39698 0.39783 Eigenvalues --- 0.40400 0.41628 0.43191 0.43555 0.44045 Eigenvalues --- 0.44945 0.46164 0.46406 0.46994 0.47581 Eigenvalues --- 0.48278 0.49132 0.49818 0.49968 0.51016 Eigenvalues --- 0.51425 0.52973 0.53553 0.56684 0.59001 Eigenvalues --- 0.60161 0.65672 1.27128 En-DIIS/RFO-DIIS IScMMF= 0 using points: 212 211 210 209 208 RFO step: Lambda=-1.46005554D-11. DidBck=T Rises=F RFO-DIIS coefs: 0.11871 0.26438 0.26291 -0.00262 0.35662 Iteration 1 RMS(Cart)= 0.00000662 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27539 0.00000 0.00000 0.00000 0.00000 3.27539 R2 3.24657 0.00000 0.00000 0.00000 0.00000 3.24657 R3 2.55986 0.00000 0.00000 0.00000 0.00000 2.55986 R4 2.54146 0.00000 0.00000 0.00000 0.00000 2.54146 R5 2.65406 0.00000 0.00000 0.00000 0.00000 2.65406 R6 1.84110 0.00000 0.00000 0.00000 0.00000 1.84110 R7 2.55558 0.00000 0.00000 0.00000 0.00000 2.55558 R8 2.54013 0.00000 0.00000 0.00000 0.00000 2.54013 R9 2.73568 0.00000 0.00000 0.00000 0.00000 2.73568 R10 2.49454 0.00000 0.00000 0.00000 0.00000 2.49454 R11 2.56897 0.00000 0.00000 0.00000 0.00000 2.56897 R12 2.49730 0.00000 0.00000 0.00000 0.00000 2.49730 R13 2.46222 0.00000 0.00000 0.00000 0.00000 2.46222 R14 2.60716 0.00000 0.00000 0.00000 0.00000 2.60716 R15 2.19181 0.00000 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Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000032 0.000006 NO RMS Displacement 0.000007 0.000004 NO Predicted change in Energy=-1.990290D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992902 7.927698 6.677248 2 9 0 -2.007021 10.812340 2.835654 3 9 0 2.412032 9.469446 -0.000112 4 8 0 1.072983 8.393431 4.471210 5 7 0 1.117254 11.169697 5.084434 6 7 0 2.151771 10.906546 5.914733 7 7 0 2.699651 12.550858 4.462368 8 7 0 -0.511388 7.358181 6.486225 9 7 0 3.789803 4.281890 11.978588 10 6 0 3.071514 11.759325 5.503170 11 6 0 1.464065 12.145318 4.227287 12 6 0 -0.104885 10.396141 5.145312 13 6 0 -0.064484 9.169023 4.193431 14 6 0 -1.365200 8.319447 4.372162 15 6 0 -1.373768 7.104245 3.433535 16 6 0 -1.499386 7.859310 5.800359 17 6 0 -2.209263 7.235664 8.040540 18 6 0 -0.890949 7.007100 7.765328 19 6 0 2.997859 4.744245 11.268431 20 6 0 0.109684 6.428972 8.681394 21 6 0 -0.108393 6.398449 10.064219 22 6 0 0.832829 5.843606 10.916358 23 6 0 2.017517 5.316171 10.389618 24 6 0 2.251284 5.348923 9.010531 25 6 0 1.300600 5.902593 8.167336 26 6 0 0.062456 9.652385 2.751354 27 6 0 1.187980 9.325459 1.997133 28 6 0 1.313256 9.799681 0.701564 29 6 0 0.352937 10.600268 0.105803 30 6 0 -0.775602 10.932579 0.846860 31 6 0 -0.899268 10.457746 2.141292 32 1 0 4.042593 11.816652 5.974262 33 1 0 0.794593 12.524719 3.468808 34 1 0 0.904677 7.946524 5.320413 35 1 0 -2.219799 8.957041 4.135847 36 1 0 -2.757780 7.022050 8.945758 37 1 0 -1.011569 6.825571 10.485836 38 1 0 0.658243 5.825448 11.985912 39 1 0 3.170002 4.940430 8.605430 40 1 0 1.475418 5.924264 7.098182 41 1 0 1.961292 8.705439 2.430142 42 1 0 0.485440 10.953803 -0.909428 43 1 0 -1.558930 11.555852 0.432548 44 1 0 -0.946214 11.045168 4.900706 45 1 0 -0.210281 10.061438 6.177616 46 1 0 -0.494592 6.482329 3.614657 47 1 0 -2.270374 6.502887 3.599943 48 1 0 -1.365050 7.426656 2.389962 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.904178 0.000000 3 F 8.727968 5.419683 0.000000 4 O 4.649186 4.244124 4.789946 0.000000 5 N 5.471836 3.865981 5.515425 2.843529 0.000000 6 N 5.993549 5.175437 6.092485 3.092457 1.352357 7 N 7.660578 5.274600 5.430612 4.464339 2.190560 8 N 2.553184 5.243548 7.421347 2.764464 4.375516 9 N 9.348862 12.642910 13.126243 8.980345 10.105136 10 C 7.268904 5.814116 5.997047 4.048248 2.083779 11 C 6.607207 3.970128 5.092135 3.780092 1.344178 12 C 4.096423 3.020904 5.802501 2.419221 1.447659 13 C 4.035575 2.884007 4.879466 1.404470 2.488592 14 C 2.848912 2.997883 5.891244 2.441316 3.846276 15 C 3.717707 3.808994 5.631731 2.953873 5.045648 16 C 1.733262 4.215158 7.178942 2.944318 4.279955 17 C 1.718012 6.318571 9.539299 4.985347 5.939772 18 C 2.539611 6.326702 8.790614 4.078009 5.342966 19 C 8.191614 11.531796 12.233183 7.951347 9.113996 20 C 3.986078 7.607037 9.482290 4.744754 6.035543 21 C 4.704314 8.679825 10.820089 6.054532 7.004661 22 C 6.078627 9.902062 11.610767 6.935359 7.903131 23 C 6.760626 10.171880 11.196063 6.737152 7.951051 24 C 6.292518 9.279612 9.909402 5.591320 7.112080 25 C 4.975497 7.966982 8.981365 4.462894 6.105758 26 C 5.265207 2.373887 3.622780 2.358821 2.976256 27 C 6.429385 3.622425 2.346917 2.646311 3.596894 28 C 7.599744 4.074808 1.344884 4.030571 4.596184 29 C 7.843542 3.614757 2.351563 4.944227 5.069043 30 C 6.923811 2.342254 3.608203 4.795879 4.647168 31 C 5.599941 1.354619 4.065349 3.685064 3.638038 32 H 8.069470 6.888928 6.622782 4.774535 3.125373 33 H 6.765487 3.343975 4.897367 4.260264 2.133177 34 H 4.127042 4.781727 5.735800 0.974268 3.238783 35 H 2.848851 2.275502 6.230777 3.357461 4.114801 36 H 2.453899 7.229337 10.618159 6.047893 6.865034 37 H 4.432348 8.683924 11.343113 6.555857 7.251100 38 H 6.777332 10.756391 12.649872 7.952188 8.740828 39 H 7.114987 9.724773 9.754069 5.780353 7.444123 40 H 4.914958 7.361373 7.989452 3.627633 5.630100 41 H 6.571669 4.511206 2.587085 2.247755 3.718902 42 H 8.877715 4.500890 2.596523 5.987652 6.030936 43 H 7.363155 2.555096 4.506531 5.765298 5.380624 44 H 4.130818 2.333229 6.146440 3.360555 2.075370 45 H 3.541957 3.867924 6.737307 2.709397 2.045882 46 H 4.208337 4.652234 5.517055 2.615968 5.170079 47 H 3.467266 4.384618 6.609523 3.938439 5.954734 48 H 4.613217 3.474712 4.914447 3.348172 5.237592 6 7 8 9 10 6 N 0.000000 7 N 2.261260 0.000000 8 N 4.473244 6.432003 0.000000 9 N 9.129051 11.227548 7.624295 0.000000 10 C 1.320054 1.359440 5.759657 9.917611 0.000000 11 C 2.203398 1.321513 5.649946 11.283847 2.088243 12 C 2.438240 3.602033 3.345518 9.962245 3.475031 13 C 3.300554 4.376023 2.955635 9.967361 4.273122 14 C 4.630518 5.868219 2.474327 10.036616 5.726812 15 C 5.748327 6.878723 3.182311 10.375264 6.761191 16 C 4.757067 6.436828 1.302951 8.885042 6.015943 17 C 6.083835 8.071681 2.305143 7.760271 7.401916 18 C 5.280959 7.384796 1.379648 6.862053 6.588028 19 C 8.206821 10.361208 6.482050 1.159858 9.080474 20 C 5.645636 7.873093 2.463316 5.387461 6.876496 21 C 6.530660 8.781685 3.726330 4.831208 7.723598 22 C 7.238040 9.493484 4.871030 3.508702 8.325265 23 C 7.162047 9.377542 5.079532 2.595296 8.154907 24 C 6.362472 8.529636 4.247541 3.509268 7.353069 25 C 5.553221 7.738446 2.868479 4.832024 6.673472 26 C 3.993134 4.275922 4.420626 11.308280 4.589784 27 C 4.333165 4.331942 5.187483 11.482009 4.665158 28 C 5.394940 4.861554 6.538543 12.796506 5.476047 29 C 6.088782 5.318977 7.208881 13.881534 6.153507 30 C 5.852651 5.269546 6.681959 13.747362 6.096314 31 C 4.873306 4.766626 5.351280 12.526013 5.363156 32 H 2.099296 2.151366 6.393654 9.637866 1.080837 33 H 3.231558 2.148742 6.124011 12.220142 3.147829 34 H 3.266526 5.015781 1.926267 8.129255 4.389309 35 H 5.106430 6.101076 3.316519 10.930734 6.141691 36 H 6.955582 8.969507 3.347919 7.718638 8.262800 37 H 6.896091 9.101331 4.065802 5.634873 8.114213 38 H 8.056513 10.295737 5.827853 3.491317 9.113765 39 H 6.623534 8.677834 4.887657 3.492280 7.492066 40 H 5.165379 7.235883 2.525472 5.645541 6.256159 41 H 4.125957 4.411616 4.937718 10.681014 4.472394 42 H 7.024817 6.025737 8.283589 14.884025 6.961183 43 H 6.651710 5.946847 7.440752 14.657097 6.869761 44 H 3.262664 3.968825 4.036932 10.875119 4.124939 45 H 2.522421 4.196069 2.737426 9.113458 3.756045 46 H 5.645112 6.910054 3.002217 9.651597 6.643063 47 H 6.656263 7.875460 3.486572 10.576402 7.732282 48 H 6.074675 6.861057 4.184830 11.331541 6.938817 11 12 13 14 15 11 C 0.000000 12 C 2.522696 0.000000 13 C 3.346034 1.553554 0.000000 14 C 4.760569 2.549277 1.563837 0.000000 15 C 5.839157 3.921330 2.560268 1.535517 0.000000 16 C 5.443020 2.968035 2.521212 1.506480 2.487521 17 C 7.220729 4.774868 4.810218 3.917145 4.683996 18 C 6.668216 4.355224 4.256220 3.668890 4.359701 19 C 10.329865 8.891768 8.888883 8.909371 9.277193 20 C 7.372246 5.318678 5.261181 4.931395 5.495148 21 C 8.340797 6.338549 6.491854 6.137534 6.787142 22 C 9.211606 7.410118 7.553894 7.334005 7.902590 23 C 9.215089 7.603514 7.587617 7.528096 7.942614 24 C 8.348061 6.779813 6.569658 6.589192 6.879321 25 C 7.383923 5.594639 5.322118 5.229821 5.568221 26 C 3.218323 2.512411 1.526217 2.538099 3.003520 27 C 3.605747 3.567757 2.533153 3.629264 3.682336 28 C 4.237390 4.702529 3.806446 4.778965 4.684991 29 C 4.539650 5.064378 4.351023 5.133805 5.126157 30 C 4.232510 4.383414 3.849072 4.427622 4.658845 31 C 3.575559 3.107889 2.562995 3.125091 3.625054 32 H 3.131892 4.461679 5.200902 6.636369 7.615710 33 H 1.080477 2.854921 3.538897 4.813010 5.838200 34 H 4.374666 2.655277 1.924543 2.488091 3.075883 35 H 4.872815 2.750071 2.166480 1.092112 2.154499 36 H 8.144680 5.732865 5.869238 4.953817 5.683912 37 H 8.578922 6.487853 6.781084 6.303470 7.067093 38 H 10.039241 8.262409 8.510264 8.263386 8.882992 39 H 8.601672 7.243072 6.914380 7.064445 7.216401 40 H 6.851545 5.129205 4.619236 4.608384 4.789557 41 H 3.912765 3.807848 2.725411 3.871173 3.833177 42 H 5.363139 6.108956 5.433877 6.185458 6.094020 43 H 4.887332 5.066490 4.698357 5.102196 5.371872 44 H 2.733728 1.090368 2.190344 2.807929 4.226851 45 H 3.309044 1.090315 2.180517 2.761890 4.198652 46 H 6.023380 4.220510 2.781780 2.169511 1.092032 47 H 6.795338 4.715393 3.510905 2.171532 1.092348 48 H 5.800468 4.242383 2.824856 2.173981 1.092277 16 17 18 19 20 16 C 0.000000 17 C 2.431310 0.000000 18 C 2.226558 1.365993 0.000000 19 C 7.734898 6.613666 5.702198 0.000000 20 C 3.596572 2.537511 1.474677 4.227602 0.000000 21 C 4.716935 3.034776 2.503547 3.719586 1.400249 22 C 5.972916 4.411630 3.775462 2.453550 2.420879 23 C 6.316443 5.202720 4.266768 1.435438 2.792165 24 C 5.538482 4.939349 3.764799 2.453797 2.421010 25 C 4.155868 3.756634 2.486852 3.720114 1.399861 26 C 3.866640 6.243135 5.748605 10.258998 6.749666 27 C 4.882219 7.240944 6.555060 10.498579 7.364218 28 C 6.137891 8.534805 7.909096 11.834441 8.745739 29 C 6.585737 8.991411 8.551400 12.879941 9.539373 30 C 5.874181 8.214110 7.955369 12.694236 9.079985 31 C 4.527780 6.848286 6.598243 11.451479 7.747382 32 H 6.812073 8.021263 7.118956 8.895990 7.198849 33 H 5.697764 7.609073 7.193418 11.234958 8.049738 34 H 2.453054 4.195359 3.175594 7.072123 3.772422 35 H 2.120050 4.267303 4.329116 9.790064 5.699089 36 H 3.489713 1.079779 2.208777 6.611397 2.940064 37 H 4.822891 2.753566 2.729224 4.584744 2.161136 38 H 6.859521 5.077132 4.648615 2.675366 3.403675 39 H 6.179925 5.875687 4.633381 2.675760 3.403980 40 H 3.778652 4.023020 2.686505 4.593609 2.150935 41 H 4.904141 7.143552 6.283617 9.740682 6.905715 42 H 7.650926 10.059220 9.629242 13.898601 10.611275 43 H 6.517773 8.773169 8.654883 13.585973 9.854573 44 H 3.356348 5.095701 4.951274 9.788016 6.059520 45 H 2.579435 3.930828 3.509005 8.030012 4.423357 46 H 2.771819 4.805835 4.202447 8.590600 5.102923 47 H 2.697431 4.501066 4.416727 9.468516 5.611709 48 H 3.440356 5.716486 5.412519 10.249757 6.538526 21 22 23 24 25 21 C 0.000000 22 C 1.385601 0.000000 23 C 2.407635 1.399689 0.000000 24 C 2.789237 2.426706 1.399143 0.000000 25 C 2.414395 2.789160 2.407571 1.386121 0.000000 26 C 8.005954 9.042542 8.998227 7.904939 6.702746 27 C 8.679047 9.581336 9.337898 8.132110 7.056919 28 C 10.062245 10.964641 10.698422 9.472491 8.421710 29 C 10.818418 11.820500 11.681154 10.510687 9.378407 30 C 10.293844 11.396468 11.419711 10.343345 9.121444 31 C 8.937346 10.064404 10.147823 9.122089 7.867785 32 H 7.957095 8.390719 8.114958 7.366087 6.877804 33 H 9.046879 10.005235 10.067588 9.182848 8.135402 34 H 5.091812 5.978463 5.818420 4.709337 3.526950 35 H 6.793381 8.061473 8.385728 7.534697 6.162448 36 H 2.942631 4.261978 5.272401 5.281503 4.281305 37 H 1.084398 2.133402 3.385691 3.873399 3.401978 38 H 2.146850 1.083862 2.157578 3.408482 3.872996 39 H 3.873211 3.408591 2.157019 1.083981 2.147638 40 H 3.395687 3.872711 3.390752 2.142444 1.083569 41 H 8.239232 9.026593 8.651217 7.392687 6.419334 42 H 11.896421 12.887358 12.720008 11.529895 10.419542 43 H 11.021431 12.176228 12.282827 11.252799 9.998159 44 H 6.996843 8.149191 8.469549 7.717634 6.493468 45 H 5.341681 6.429141 6.724701 6.024327 4.851570 46 H 6.461659 7.448815 7.319202 6.159538 4.928052 47 H 6.817033 7.974613 8.117511 7.145033 5.828661 48 H 7.844146 8.946292 8.938143 7.824755 6.542668 26 27 28 29 30 26 C 0.000000 27 C 1.393748 0.000000 28 C 2.405792 1.385308 0.000000 29 C 2.825208 2.428901 1.384949 0.000000 30 C 2.443018 2.785968 2.380735 1.390395 0.000000 31 C 1.394882 2.378963 2.720502 2.394065 1.384310 32 H 5.559917 5.492942 6.270470 7.037895 7.091322 33 H 3.049765 3.543423 3.918224 3.899791 3.446017 34 H 3.196774 3.609143 4.993485 5.876983 5.634939 35 H 2.758444 4.040147 4.998682 5.055732 4.099499 36 H 7.296783 8.316136 9.604963 10.031202 9.209421 37 H 8.304615 9.118418 10.487236 11.129030 10.480127 38 H 10.013864 10.597472 11.981656 12.807385 12.337633 39 H 8.132010 8.174747 9.462079 10.593077 10.567358 40 H 5.898327 6.137708 7.480767 8.486362 8.320417 41 H 2.146034 1.081634 2.145996 3.402901 3.867496 42 H 3.908187 3.404873 2.147690 1.083161 2.162227 43 H 3.410123 3.868862 3.377271 2.162207 1.083386 44 H 2.752630 3.992858 4.928410 4.987667 4.058996 45 H 3.461355 4.469143 5.690064 6.121639 5.430970 46 H 3.332395 3.678427 4.770666 5.476111 5.248275 47 H 4.010180 4.743009 5.666733 5.989934 5.425493 48 H 2.668754 3.205890 3.956673 4.270910 3.875578 31 32 33 34 35 31 C 0.000000 32 H 6.400022 0.000000 33 H 2.983930 4.162712 0.000000 34 H 4.434779 5.025129 4.939679 0.000000 35 H 2.823857 7.125637 4.718032 3.490944 0.000000 36 H 7.845944 8.835331 8.537898 5.235587 5.212376 37 H 9.101468 8.414852 9.218525 5.622288 6.806273 38 H 10.990932 9.137192 10.836969 6.999184 8.928243 39 H 9.422570 7.413966 9.463028 4.995962 8.072193 40 H 7.124771 6.524861 7.563193 2.752407 5.623860 41 H 3.367020 5.154827 4.126368 3.169551 4.522638 42 H 3.386795 7.796348 4.661791 6.930397 6.063017 43 H 2.135602 7.883886 3.961899 6.556510 4.572197 44 H 2.821636 5.160998 2.696258 3.633668 2.562675 45 H 4.113839 4.605330 3.796731 2.539840 3.070289 46 H 4.258933 7.389776 6.180109 2.647910 3.061401 47 H 4.432663 8.586445 6.758230 3.889094 2.512493 48 H 3.076735 7.833382 5.640763 3.742922 2.474023 36 37 38 39 40 36 H 0.000000 37 H 2.336599 0.000000 38 H 4.726902 2.457386 0.000000 39 H 6.291865 4.957340 4.303469 0.000000 40 H 4.747487 4.298099 4.956556 2.472113 0.000000 41 H 8.219288 8.790109 10.065040 7.332835 5.455420 42 H 11.095128 12.212100 13.878749 11.571520 9.507794 43 H 9.719432 11.124017 13.085626 11.529207 9.238654 44 H 5.985792 7.000211 8.945385 8.242333 6.075925 45 H 4.836346 5.447353 7.241150 6.598888 4.561275 46 H 5.816697 6.899144 8.475756 6.380793 4.040709 47 H 5.393036 7.007442 8.908434 7.556049 5.157853 48 H 6.714304 8.125850 9.936793 8.085794 5.700244 41 42 43 44 45 41 H 0.000000 42 H 4.287891 0.000000 43 H 4.950474 2.518494 0.000000 44 H 4.475668 5.984616 4.538794 0.000000 45 H 4.538504 7.176805 6.087522 1.771954 0.000000 46 H 3.518049 6.435984 6.082702 4.762078 4.411305 47 H 4.911891 6.909384 6.005914 4.906903 4.853006 48 H 3.563910 5.172142 4.573764 4.424126 4.756248 46 47 48 46 H 0.000000 47 H 1.775962 0.000000 48 H 1.774635 1.771162 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2319119 0.0729732 0.0655470 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.4767781748 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4343219691 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-13308.chk" B after Tr= -0.000007 -0.000001 0.000003 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 6.66D-15 for 3642. Iteration 1 A*A^-1 deviation from orthogonality is 2.24D-15 for 2220 1097. Iteration 1 A^-1*A deviation from unit magnitude is 6.88D-15 for 3642. Iteration 1 A^-1*A deviation from orthogonality is 2.01D-15 for 3584 3395. Error on total polarization charges = 0.01037 SCF Done: E(RwB97XD) = -1794.99735037 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 -0.000000009 0.000001899 0.000001139 2 9 0.000000346 0.000001781 0.000001233 3 9 -0.000001543 -0.000000528 -0.000000669 4 8 -0.000000443 -0.000000248 -0.000000378 5 7 0.000001427 -0.000000375 -0.000000025 6 7 0.000001835 -0.000001224 0.000000109 7 7 0.000002028 -0.000001574 -0.000000532 8 7 -0.000000536 0.000000613 0.000000151 9 7 -0.000000121 -0.000003099 -0.000002036 10 6 0.000001924 -0.000001646 -0.000000761 11 6 0.000002153 -0.000000263 -0.000000132 12 6 0.000000782 0.000000180 0.000000479 13 6 -0.000000094 0.000000286 0.000000286 14 6 -0.000000588 0.000001271 0.000000664 15 6 -0.000001673 0.000001389 0.000000457 16 6 -0.000000080 0.000000876 0.000000856 17 6 0.000000140 0.000001233 0.000000844 18 6 0.000000192 0.000000544 0.000000007 19 6 0.000000060 -0.000002601 -0.000001480 20 6 -0.000000084 -0.000000316 -0.000000101 21 6 0.000000465 -0.000000353 -0.000000110 22 6 0.000000501 -0.000001146 -0.000000530 23 6 -0.000000271 -0.000001666 -0.000001119 24 6 -0.000000547 -0.000001709 -0.000001315 25 6 -0.000000490 -0.000001024 -0.000000783 26 6 -0.000000326 0.000000514 0.000000345 27 6 -0.000000768 -0.000000012 -0.000000309 28 6 -0.000001104 0.000000125 -0.000000151 29 6 -0.000000817 0.000000702 0.000000329 30 6 -0.000000272 0.000001354 0.000000641 31 6 -0.000000137 0.000001358 0.000000787 32 1 0.000002260 -0.000002444 -0.000000988 33 1 0.000001766 -0.000000086 0.000000430 34 1 -0.000000413 -0.000000407 -0.000000224 35 1 -0.000000252 0.000001804 0.000001052 36 1 0.000000384 0.000001448 0.000001082 37 1 0.000000918 0.000000135 0.000000287 38 1 0.000000890 -0.000001122 -0.000000519 39 1 -0.000001022 -0.000002239 -0.000001635 40 1 -0.000000984 -0.000000935 -0.000000792 41 1 -0.000001100 -0.000000583 -0.000000622 42 1 -0.000001013 0.000000792 0.000000288 43 1 -0.000000106 0.000001869 0.000001175 44 1 0.000001412 0.000000912 0.000000871 45 1 0.000001269 0.000000294 0.000000384 46 1 -0.000002034 0.000000788 0.000000034 47 1 -0.000002015 0.000001924 0.000000754 48 1 -0.000001913 0.000001510 0.000000525 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003099 RMS 0.000001080 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000000582 RMS 0.000000108 Search for a local minimum. Step number 213 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 DE= 3.46D-11 DEPred=-1.99D-11 R=-1.74D+00 Trust test=-1.74D+00 RLast= 3.43D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 ITU= 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 0 ITU= -1 0 0 -1 -1 0 0 0 -1 0 0 0 -1 0 0 -1 0 0 -1 0 ITU= -1 0 -1 -1 0 -1 0 -1 0 0 0 0 -1 -1 0 -1 0 -1 0 0 ITU= -1 0 -1 0 -1 -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 Eigenvalues --- 0.00019 0.00203 0.00338 0.00518 0.00893 Eigenvalues --- 0.00908 0.00991 0.01033 0.01355 0.01457 Eigenvalues --- 0.01511 0.01649 0.01771 0.01807 0.01938 Eigenvalues --- 0.01957 0.02025 0.02076 0.02128 0.02143 Eigenvalues --- 0.02197 0.02203 0.02249 0.02322 0.02356 Eigenvalues --- 0.02490 0.02558 0.02667 0.02727 0.02981 Eigenvalues --- 0.03081 0.03576 0.04010 0.04438 0.04620 Eigenvalues --- 0.04790 0.05098 0.05248 0.05372 0.05509 Eigenvalues --- 0.05676 0.06166 0.06313 0.06871 0.07195 Eigenvalues --- 0.08184 0.08757 0.08999 0.09106 0.10360 Eigenvalues --- 0.11157 0.12496 0.13080 0.13507 0.13762 Eigenvalues --- 0.14222 0.14529 0.14991 0.15112 0.15165 Eigenvalues --- 0.15450 0.15902 0.16051 0.16167 0.16763 Eigenvalues --- 0.17127 0.17796 0.17871 0.18645 0.19262 Eigenvalues --- 0.19985 0.20368 0.21382 0.21587 0.22050 Eigenvalues --- 0.22197 0.22270 0.23141 0.23491 0.23625 Eigenvalues --- 0.24004 0.24356 0.25643 0.26441 0.27315 Eigenvalues --- 0.27799 0.28394 0.28468 0.29556 0.31461 Eigenvalues --- 0.31912 0.32563 0.33095 0.33798 0.33912 Eigenvalues --- 0.34172 0.34404 0.34535 0.34858 0.34917 Eigenvalues --- 0.35194 0.35363 0.35430 0.35595 0.35677 Eigenvalues --- 0.35838 0.35888 0.36366 0.36714 0.36999 Eigenvalues --- 0.37409 0.38368 0.38693 0.39751 0.40343 Eigenvalues --- 0.41008 0.41205 0.42052 0.43642 0.44743 Eigenvalues --- 0.45350 0.46084 0.46863 0.47641 0.47953 Eigenvalues --- 0.49025 0.49148 0.50690 0.51079 0.51891 Eigenvalues --- 0.52744 0.53985 0.54128 0.56159 0.59488 Eigenvalues --- 0.64487 0.69764 1.26693 En-DIIS/RFO-DIIS IScMMF= 0 using points: 213 212 211 210 209 RFO step: Lambda=-6.83950194D-12. DidBck=F Rises=F RFO-DIIS coefs: 1.42728 0.54697 -0.93615 0.03635 -0.07445 Iteration 1 RMS(Cart)= 0.00002552 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27539 0.00000 0.00000 0.00000 0.00000 3.27540 R2 3.24657 0.00000 0.00000 0.00000 0.00000 3.24657 R3 2.55986 0.00000 0.00000 0.00000 0.00000 2.55986 R4 2.54146 0.00000 0.00000 0.00000 0.00000 2.54146 R5 2.65406 0.00000 0.00000 0.00000 0.00000 2.65406 R6 1.84110 0.00000 0.00000 0.00000 0.00000 1.84110 R7 2.55558 0.00000 0.00000 0.00000 0.00000 2.55558 R8 2.54013 0.00000 0.00000 0.00000 0.00000 2.54013 R9 2.73568 0.00000 0.00000 0.00000 0.00000 2.73568 R10 2.49454 0.00000 0.00000 0.00000 0.00000 2.49454 R11 2.56897 0.00000 0.00000 0.00000 0.00000 2.56897 R12 2.49730 0.00000 0.00000 0.00000 0.00000 2.49729 R13 2.46222 0.00000 0.00000 0.00000 0.00000 2.46222 R14 2.60716 0.00000 0.00000 0.00000 0.00000 2.60715 R15 2.19181 0.00000 0.00000 0.00000 0.00000 2.19182 R16 2.04249 0.00000 0.00000 0.00000 0.00000 2.04249 R17 2.04181 0.00000 0.00000 0.00000 0.00000 2.04180 R18 2.93579 0.00000 0.00000 0.00001 0.00002 2.93581 R19 2.06050 0.00000 0.00000 0.00000 0.00000 2.06049 R20 2.06040 0.00000 0.00000 0.00000 0.00000 2.06040 R21 2.95522 0.00000 0.00000 0.00000 0.00000 2.95522 R22 2.88413 0.00000 0.00000 0.00000 0.00000 2.88414 R23 2.90171 0.00000 0.00000 0.00000 0.00000 2.90170 R24 2.84683 0.00000 0.00000 0.00000 0.00001 2.84684 R25 2.06379 0.00000 0.00000 0.00000 0.00000 2.06379 R26 2.06364 0.00000 0.00000 0.00000 0.00000 2.06364 R27 2.06424 0.00000 0.00000 0.00000 0.00000 2.06424 R28 2.06410 0.00000 0.00000 0.00000 0.00000 2.06411 R29 2.58135 0.00000 0.00000 0.00000 0.00000 2.58135 R30 2.04049 0.00000 0.00000 0.00000 0.00000 2.04049 R31 2.78674 0.00000 0.00000 0.00000 0.00000 2.78673 R32 2.71258 0.00000 0.00000 0.00000 0.00000 2.71259 R33 2.64609 0.00000 0.00000 0.00001 0.00000 2.64609 R34 2.64535 0.00000 0.00000 0.00000 0.00000 2.64536 R35 2.61841 0.00000 0.00000 0.00000 0.00000 2.61840 R36 2.04922 0.00000 0.00000 0.00000 0.00000 2.04921 R37 2.64503 0.00000 0.00000 0.00001 0.00001 2.64504 R38 2.04820 0.00000 0.00000 0.00000 0.00000 2.04820 R39 2.64400 0.00000 0.00000 0.00000 0.00000 2.64400 R40 2.61939 0.00000 0.00000 0.00000 0.00000 2.61939 R41 2.04843 0.00000 0.00000 0.00000 0.00000 2.04843 R42 2.04765 0.00000 0.00000 0.00000 0.00000 2.04765 R43 2.63380 0.00000 0.00000 0.00000 0.00000 2.63380 R44 2.63595 0.00000 0.00000 0.00000 0.00000 2.63594 R45 2.61785 0.00000 0.00000 0.00000 0.00000 2.61786 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61717 0.00000 0.00000 0.00000 0.00000 2.61717 R48 2.62746 0.00000 0.00000 0.00000 0.00000 2.62746 R49 2.04688 0.00000 0.00000 0.00000 0.00000 2.04688 R50 2.61597 0.00000 0.00000 0.00000 0.00000 2.61597 R51 2.04730 0.00000 0.00000 0.00000 0.00000 2.04730 A1 1.56332 0.00000 0.00000 0.00000 0.00000 1.56332 A2 1.86063 0.00000 0.00000 -0.00001 0.00000 1.86063 A3 1.91280 0.00000 0.00000 0.00001 0.00001 1.91280 A4 2.11298 0.00000 0.00000 -0.00001 -0.00001 2.11297 A5 2.25553 0.00000 0.00000 0.00000 0.00000 2.25554 A6 1.78838 0.00000 0.00000 0.00000 0.00000 1.78837 A7 1.78572 0.00000 0.00000 0.00000 0.00000 1.78572 A8 1.95767 0.00000 0.00000 0.00000 0.00000 1.95767 A9 2.00893 0.00000 0.00000 0.00000 0.00000 2.00893 A10 2.12277 0.00000 0.00000 0.00000 0.00000 2.12277 A11 2.15146 0.00000 0.00000 0.00000 0.00000 2.15146 A12 1.92894 0.00000 0.00000 0.00000 0.00000 1.92893 A13 2.14437 0.00000 0.00000 0.00000 0.00000 2.14437 A14 2.20985 0.00000 0.00000 0.00000 0.00000 2.20986 A15 1.95449 0.00000 0.00000 0.00000 -0.00001 1.95449 A16 1.90065 0.00000 0.00000 0.00001 0.00001 1.90066 A17 1.86028 0.00000 0.00000 0.00000 0.00000 1.86028 A18 1.93133 0.00000 0.00000 -0.00001 -0.00001 1.93133 A19 1.91787 0.00000 0.00000 0.00001 0.00001 1.91788 A20 1.89709 0.00000 0.00000 0.00000 0.00000 1.89709 A21 1.91354 0.00000 0.00000 0.00000 0.00000 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-3.11603 0.00000 0.00000 0.00000 0.00000 -3.11602 D88 0.01590 0.00000 0.00000 0.00000 -0.00001 0.01590 D89 3.13798 0.00000 0.00000 0.00001 0.00001 3.13798 D90 0.00040 0.00000 0.00000 0.00000 0.00000 0.00041 D91 0.00603 0.00000 0.00000 0.00002 0.00002 0.00604 D92 -3.13155 0.00000 0.00000 0.00001 0.00001 -3.13153 D93 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D94 0.00317 0.00000 0.00000 -0.00001 -0.00001 0.00316 D95 -0.00401 0.00000 0.00000 0.00000 0.00001 -0.00401 D96 3.14074 0.00000 0.00000 0.00000 0.00000 3.14074 D97 -0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00002 D98 -3.13507 0.00000 0.00000 0.00000 0.00000 -3.13507 D99 3.13841 0.00000 0.00000 0.00000 0.00000 3.13841 D100 0.00335 0.00000 0.00000 0.00001 0.00001 0.00336 D101 -3.10965 0.00000 0.00000 0.00000 0.00001 -3.10965 D102 0.02720 0.00000 0.00000 0.00000 0.00001 0.02720 D103 0.00176 0.00000 0.00000 0.00000 0.00000 0.00176 D104 3.13861 0.00000 0.00000 0.00000 0.00000 3.13861 D105 -0.02214 0.00000 0.00000 0.00001 0.00000 -0.02214 D106 3.10872 0.00000 0.00000 -0.00001 -0.00001 3.10871 D107 -3.13280 0.00000 0.00000 0.00001 0.00001 -3.13279 D108 -0.00193 0.00000 0.00000 -0.00001 -0.00001 -0.00194 D109 3.13917 0.00000 0.00000 -0.00001 -0.00001 3.13916 D110 -0.00043 0.00000 0.00000 0.00000 -0.00001 -0.00044 D111 0.00235 0.00000 0.00000 0.00000 -0.00001 0.00235 D112 -3.13725 0.00000 0.00000 0.00000 0.00000 -3.13725 D113 -3.14042 0.00000 0.00000 0.00001 0.00001 -3.14041 D114 0.00062 0.00000 0.00000 0.00000 0.00000 0.00062 D115 -0.00083 0.00000 0.00000 0.00001 0.00001 -0.00082 D116 3.14022 0.00000 0.00000 0.00000 0.00000 3.14022 D117 0.00069 0.00000 0.00000 -0.00001 -0.00001 0.00067 D118 3.14116 0.00000 0.00000 -0.00002 -0.00001 3.14115 D119 -3.14035 0.00000 0.00000 0.00000 0.00000 -3.14036 D120 0.00012 0.00000 0.00000 0.00000 0.00000 0.00011 D121 3.13176 0.00000 0.00000 0.00000 0.00000 3.13176 D122 0.00071 0.00000 0.00000 0.00001 0.00001 0.00073 D123 -0.00873 0.00000 0.00000 0.00000 0.00000 -0.00873 D124 -3.13978 0.00000 0.00000 0.00002 0.00001 -3.13977 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000115 0.000006 NO RMS Displacement 0.000026 0.000004 NO Predicted change in Energy=-3.533927D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992908 7.927668 6.677232 2 9 0 -2.007032 10.812330 2.835664 3 9 0 2.412020 9.469483 -0.000122 4 8 0 1.072984 8.393434 4.471214 5 7 0 1.117263 11.169703 5.084436 6 7 0 2.151758 10.906567 5.914765 7 7 0 2.699683 12.550819 4.462348 8 7 0 -0.511380 7.358191 6.486233 9 7 0 3.789804 4.281895 11.978598 10 6 0 3.071518 11.759324 5.503192 11 6 0 1.464101 12.145283 4.227255 12 6 0 -0.104880 10.396152 5.145319 13 6 0 -0.064480 9.169028 4.193432 14 6 0 -1.365193 8.319448 4.372158 15 6 0 -1.373749 7.104249 3.433529 16 6 0 -1.499380 7.859306 5.800357 17 6 0 -2.209273 7.235637 8.040524 18 6 0 -0.890951 7.007093 7.765327 19 6 0 2.997855 4.744248 11.268444 20 6 0 0.109679 6.428970 8.681397 21 6 0 -0.108391 6.398464 10.064227 22 6 0 0.832833 5.843631 10.916368 23 6 0 2.017516 5.316175 10.389626 24 6 0 2.251274 5.348903 9.010536 25 6 0 1.300589 5.902575 8.167340 26 6 0 0.062450 9.652389 2.751352 27 6 0 1.187973 9.325474 1.997124 28 6 0 1.313242 9.799702 0.701555 29 6 0 0.352911 10.600279 0.105800 30 6 0 -0.775624 10.932583 0.846864 31 6 0 -0.899283 10.457740 2.141294 32 1 0 4.042590 11.816654 5.974300 33 1 0 0.794647 12.524658 3.468747 34 1 0 0.904678 7.946541 5.320425 35 1 0 -2.219799 8.957033 4.135844 36 1 0 -2.757801 7.022003 8.945731 37 1 0 -1.011556 6.825599 10.485849 38 1 0 0.658258 5.825502 11.985925 39 1 0 3.169987 4.940397 8.605432 40 1 0 1.475401 5.924224 7.098186 41 1 0 1.961294 8.705459 2.430126 42 1 0 0.485406 10.953820 -0.909430 43 1 0 -1.558954 11.555859 0.432561 44 1 0 -0.946212 11.045172 4.900711 45 1 0 -0.210275 10.061456 6.177625 46 1 0 -0.494576 6.482329 3.614654 47 1 0 -2.270358 6.502893 3.599928 48 1 0 -1.365023 7.426665 2.389957 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.904168 0.000000 3 F 8.727972 5.419681 0.000000 4 O 4.649186 4.244123 4.789962 0.000000 5 N 5.471863 3.865994 5.515422 2.843531 0.000000 6 N 5.993561 5.175449 6.092523 3.092479 1.352356 7 N 7.660602 5.274620 5.430563 4.464311 2.190555 8 N 2.553187 5.243540 7.421363 2.764461 4.375516 9 N 9.348868 12.642909 13.126275 8.980350 10.105140 10 C 7.268921 5.814136 5.997063 4.048250 2.083776 11 C 6.607237 3.970145 5.092069 3.780060 1.344177 12 C 4.096447 3.020909 5.802505 2.419227 1.447660 13 C 4.035582 2.884005 4.879469 1.404469 2.488595 14 C 2.848914 2.997871 5.891244 2.441310 3.846281 15 C 3.717701 3.808984 5.631726 2.953861 5.045647 16 C 1.733265 4.215147 7.178947 2.944312 4.279964 17 C 1.718010 6.318560 9.539309 4.985347 5.939796 18 C 2.539612 6.326693 8.790630 4.078010 5.342978 19 C 8.191619 11.531795 12.233218 7.951354 9.114003 20 C 3.986078 7.607030 9.482313 4.744757 6.035553 21 C 4.704321 8.679814 10.820109 6.054532 7.004660 22 C 6.078633 9.902049 11.610787 6.935357 7.903124 23 C 6.760629 10.171875 11.196091 6.737156 7.951055 24 C 6.292518 9.279615 9.909438 5.591331 7.112099 25 C 4.975494 7.966984 8.981400 4.462907 6.105780 26 C 5.265207 2.373885 3.622781 2.358828 2.976265 27 C 6.429389 3.622424 2.346917 2.646326 3.596898 28 C 7.599746 4.074808 1.344882 4.030588 4.596190 29 C 7.843536 3.614755 2.351563 4.944240 5.069053 30 C 6.923803 2.342254 3.608202 4.795888 4.647179 31 C 5.599934 1.354619 4.065346 3.685068 3.638054 32 H 8.069483 6.888950 6.622816 4.774543 3.125370 33 H 6.765520 3.343990 4.897248 4.260214 2.133175 34 H 4.127039 4.781719 5.735822 0.974269 3.238774 35 H 2.848850 2.275492 6.230775 3.357460 4.114817 36 H 2.453894 7.229326 10.618168 6.047896 6.865066 37 H 4.432367 8.683912 11.343130 6.555857 7.251095 38 H 6.777340 10.756370 12.649885 7.952179 8.740807 39 H 7.114985 9.724779 9.754111 5.780367 7.444147 40 H 4.914954 7.361387 7.989499 3.627661 5.630142 41 H 6.571680 4.511207 2.587082 2.247775 3.718905 42 H 8.877708 4.500889 2.596524 5.987666 6.030944 43 H 7.363146 2.555096 4.506530 5.765305 5.380632 44 H 4.130838 2.333233 6.146436 3.360555 2.075377 45 H 3.541991 3.867926 6.737316 2.709408 2.045881 46 H 4.208331 4.652231 5.517064 2.615963 5.170083 47 H 3.467256 4.384596 6.609514 3.938429 5.954734 48 H 4.613213 3.474703 4.914432 3.348156 5.237585 6 7 8 9 10 6 N 0.000000 7 N 2.261261 0.000000 8 N 4.473237 6.431985 0.000000 9 N 9.129050 11.227533 7.624294 0.000000 10 C 1.320055 1.359442 5.759644 9.917599 0.000000 11 C 2.203402 1.321511 5.649934 11.283842 2.088246 12 C 2.438234 3.602029 3.345520 9.962250 3.475027 13 C 3.300566 4.376005 2.955637 9.967366 4.273124 14 C 4.630525 5.868207 2.474334 10.036622 5.726813 15 C 5.748335 6.878695 3.182322 10.375268 6.761186 16 C 4.757068 6.436823 1.302953 8.885044 6.015942 17 C 6.083845 8.071701 2.305142 7.760280 7.401929 18 C 5.280961 7.384797 1.379646 6.862058 6.588028 19 C 8.206822 10.361197 6.482049 1.159859 9.080465 20 C 5.645636 7.873089 2.463312 5.387467 6.876493 21 C 6.530643 8.781674 3.726327 4.831212 7.723580 22 C 7.238019 9.493465 4.871026 3.508708 8.325239 23 C 7.162044 9.377529 5.079529 2.595299 8.154896 24 C 6.362494 8.529635 4.247540 3.509270 7.353078 25 C 5.553244 7.738448 2.868479 4.832027 6.673483 26 C 3.993162 4.275909 4.420629 11.308291 4.589802 27 C 4.333202 4.331910 5.187496 11.482031 4.665177 28 C 5.394980 4.861525 6.538557 12.796533 5.476072 29 C 6.088821 5.318972 7.208888 13.881555 6.153540 30 C 5.852680 5.269552 6.681960 13.747374 6.096343 31 C 4.873333 4.766637 5.351278 12.526020 5.363183 32 H 2.099297 2.151370 6.393638 9.637847 1.080838 33 H 3.231559 2.148742 6.123995 12.220135 3.147832 34 H 3.266527 5.015746 1.926262 8.129259 4.389295 35 H 5.106442 6.101082 3.316523 10.930739 6.141702 36 H 6.955599 8.969541 3.347918 7.718653 8.262823 37 H 6.896062 9.101319 4.065804 5.634873 8.114186 38 H 8.056472 10.295703 5.827846 3.491327 9.113720 39 H 6.623568 8.677836 4.887657 3.492285 7.492085 40 H 5.165432 7.235902 2.525479 5.645541 6.256196 41 H 4.125998 4.411569 4.937738 10.681043 4.472407 42 H 7.024855 6.025730 8.283596 14.884049 6.961216 43 H 6.651731 5.946858 7.440752 14.657106 6.869787 44 H 3.262657 3.968839 4.036928 10.875121 4.124942 45 H 2.522401 4.196065 2.737434 9.113465 3.756033 46 H 5.645128 6.910025 3.002230 9.651601 6.643062 47 H 6.656269 7.875435 3.486588 10.576413 7.732277 48 H 6.074680 6.861020 4.184839 11.331543 6.938808 11 12 13 14 15 11 C 0.000000 12 C 2.522697 0.000000 13 C 3.346012 1.553562 0.000000 14 C 4.760558 2.549287 1.563836 0.000000 15 C 5.839128 3.921337 2.560264 1.535516 0.000000 16 C 5.443020 2.968045 2.521214 1.506483 2.487523 17 C 7.220756 4.774886 4.810224 3.917145 4.683991 18 C 6.668224 4.355235 4.256225 3.668893 4.359703 19 C 10.329863 8.891774 8.888890 8.909378 9.277199 20 C 7.372250 5.318686 5.261186 4.931399 5.495151 21 C 8.340798 6.338547 6.491855 6.137539 6.787151 22 C 9.211598 7.410112 7.553893 7.334008 7.902597 23 C 9.215085 7.603518 7.587621 7.528100 7.942617 24 C 8.348066 6.779830 6.569670 6.589198 6.879320 25 C 7.383929 5.594658 5.322131 5.229826 5.568221 26 C 3.218297 2.512421 1.526219 2.538091 3.003507 27 C 3.605697 3.567766 2.533157 3.629261 3.682326 28 C 4.237342 4.702537 3.806451 4.778963 4.684983 29 C 4.539623 5.064385 4.351026 5.133798 5.126145 30 C 4.232500 4.383420 3.849074 4.427614 4.658833 31 C 3.575558 3.107899 2.562996 3.125079 3.625037 32 H 3.131895 4.461675 5.200907 6.636371 7.615708 33 H 1.080476 2.854922 3.538859 4.812988 5.838152 34 H 4.374632 2.655271 1.924540 2.488089 3.075885 35 H 4.872823 2.750088 2.166485 1.092112 2.154497 36 H 8.144720 5.732888 5.869245 4.953816 5.683902 37 H 8.578923 6.487849 6.781086 6.303481 7.067111 38 H 10.039221 8.262391 8.510256 8.263387 8.883002 39 H 8.601677 7.243093 6.914393 7.064450 7.216396 40 H 6.851565 5.129242 4.619262 4.608395 4.789554 41 H 3.912705 3.807859 2.725418 3.871177 3.833172 42 H 5.363111 6.108962 5.433880 6.185451 6.094009 43 H 4.887329 5.066492 4.698358 5.102188 5.371866 44 H 2.733751 1.090366 2.190345 2.807932 4.226853 45 H 3.309050 1.090315 2.180529 2.761908 4.198668 46 H 6.023350 4.220522 2.781783 2.169515 1.092032 47 H 6.795313 4.715400 3.510900 2.171528 1.092348 48 H 5.800428 4.242385 2.824848 2.173979 1.092278 16 17 18 19 20 16 C 0.000000 17 C 2.431308 0.000000 18 C 2.226558 1.365993 0.000000 19 C 7.734900 6.613672 5.702202 0.000000 20 C 3.596571 2.537511 1.474676 4.227607 0.000000 21 C 4.716937 3.034787 2.503552 3.719588 1.400251 22 C 5.972916 4.411640 3.775465 2.453552 2.420882 23 C 6.316443 5.202725 4.266770 1.435440 2.792168 24 C 5.538482 4.939349 3.764800 2.453801 2.421014 25 C 4.155868 3.756630 2.486851 3.720118 1.399862 26 C 3.866638 6.243137 5.748609 10.259011 6.749673 27 C 4.882223 7.240952 6.555073 10.498604 7.364235 28 C 6.137895 8.534812 7.909109 11.834470 8.745757 29 C 6.585734 8.991410 8.551405 12.879963 9.539384 30 C 5.874176 8.214104 7.955369 12.694249 9.079989 31 C 4.527772 6.848281 6.598241 11.451487 7.747383 32 H 6.812069 8.021271 7.118952 8.895974 7.198840 33 H 5.697761 7.609102 7.193425 11.234954 8.049740 34 H 2.453047 4.195356 3.175593 7.072128 3.772423 35 H 2.120050 4.267300 4.329117 9.790069 5.699090 36 H 3.489710 1.079779 2.208779 6.611409 2.940067 37 H 4.822899 2.753592 2.729236 4.584741 2.161141 38 H 6.859519 5.077144 4.648618 2.675370 3.403677 39 H 6.179924 5.875685 4.633382 2.675769 3.403984 40 H 3.778654 4.023012 2.686504 4.593611 2.150936 41 H 4.904151 7.143569 6.283639 9.740714 6.905742 42 H 7.650924 10.059218 9.629248 13.898626 10.611286 43 H 6.517767 8.773161 8.654881 13.585982 9.854574 44 H 3.356352 5.095715 4.951278 9.788019 6.059522 45 H 2.579454 3.930857 3.509024 8.030021 4.423369 46 H 2.771822 4.805828 4.202449 8.590606 5.102927 47 H 2.697435 4.501060 4.416733 9.468529 5.611717 48 H 3.440358 5.716482 5.412521 10.249761 6.538529 21 22 23 24 25 21 C 0.000000 22 C 1.385600 0.000000 23 C 2.407637 1.399692 0.000000 24 C 2.789241 2.426711 1.399144 0.000000 25 C 2.414397 2.789161 2.407571 1.386121 0.000000 26 C 8.005957 9.042544 8.998236 7.904955 6.702762 27 C 8.679061 9.581350 9.337918 8.132138 7.056946 28 C 10.062260 10.964656 10.698445 9.472522 8.421740 29 C 10.818425 11.820508 11.681170 10.510711 9.378430 30 C 10.293844 11.396468 11.419719 10.343362 9.121459 31 C 8.937343 10.064400 10.147827 9.122100 7.867796 32 H 7.957068 8.390684 8.114940 7.366094 6.877814 33 H 9.046883 10.005231 10.067582 9.182846 8.135401 34 H 5.091808 5.978458 5.818421 4.709348 3.526963 35 H 6.793383 8.061473 8.385730 7.534701 6.162452 36 H 2.942652 4.261997 5.272412 5.281505 4.281301 37 H 1.084397 2.133396 3.385690 3.873402 3.401981 38 H 2.146849 1.083862 2.157583 3.408488 3.872998 39 H 3.873216 3.408598 2.157023 1.083983 2.147640 40 H 3.395689 3.872712 3.390751 2.142442 1.083568 41 H 8.239255 9.026615 8.651245 7.392723 6.419371 42 H 11.896428 12.887367 12.720026 11.529922 10.419566 43 H 11.021427 12.176223 12.282831 11.252813 9.998171 44 H 6.996837 8.149181 8.469549 7.717646 6.493480 45 H 5.341682 6.429137 6.724707 6.024348 4.851594 46 H 6.461669 7.448824 7.319205 6.159537 4.928052 47 H 6.817050 7.974629 8.117522 7.145035 5.828662 48 H 7.844153 8.946298 8.938145 7.824753 6.542668 26 27 28 29 30 26 C 0.000000 27 C 1.393749 0.000000 28 C 2.405795 1.385310 0.000000 29 C 2.825210 2.428902 1.384949 0.000000 30 C 2.443019 2.785967 2.380734 1.390393 0.000000 31 C 1.394881 2.378960 2.720501 2.394064 1.384310 32 H 5.559941 5.492972 6.270508 7.037940 7.091359 33 H 3.049704 3.543325 3.918121 3.899715 3.445973 34 H 3.196779 3.609161 4.993505 5.876996 5.634945 35 H 2.758441 4.040146 4.998680 5.055724 4.099491 36 H 7.296785 8.316144 9.604970 10.031200 9.209414 37 H 8.304618 9.118430 10.487249 11.129034 10.480125 38 H 10.013859 10.597478 11.981664 12.807384 12.337624 39 H 8.132029 8.174779 9.462114 10.593107 10.567379 40 H 5.898356 6.137748 7.480809 8.486397 8.320445 41 H 2.146036 1.081635 2.145996 3.402901 3.867496 42 H 3.908189 3.404874 2.147690 1.083161 2.162225 43 H 3.410124 3.868861 3.377270 2.162205 1.083386 44 H 2.752632 3.992859 4.928411 4.987667 4.058997 45 H 3.461367 4.469156 5.690076 6.121648 5.430976 46 H 3.332394 3.678430 4.770672 5.476111 5.248276 47 H 4.010162 4.742995 5.666719 5.989911 5.425471 48 H 2.668733 3.205867 3.956654 4.270889 3.875563 31 32 33 34 35 31 C 0.000000 32 H 6.400054 0.000000 33 H 2.983903 4.162715 0.000000 34 H 4.434780 5.025118 4.939633 0.000000 35 H 2.823847 7.125648 4.718035 3.490943 0.000000 36 H 7.845939 8.835349 8.537943 5.235586 5.212371 37 H 9.101465 8.414814 9.218535 5.622284 6.806279 38 H 10.990920 9.137135 10.836956 6.999172 8.928240 39 H 9.422585 7.413986 9.463022 4.995978 8.072197 40 H 7.124793 6.524899 7.563200 2.752440 5.623869 41 H 3.367019 5.154852 4.126267 3.169578 4.522643 42 H 3.386794 7.796395 4.661715 6.930412 6.063009 43 H 2.135603 7.883919 3.961873 6.556514 4.572189 44 H 2.821642 5.161000 2.696292 3.633657 2.562688 45 H 4.113848 4.605315 3.796743 2.539838 3.070311 46 H 4.258928 7.389779 6.180059 2.647921 3.061403 47 H 4.432638 8.586443 6.758189 3.889098 2.512482 48 H 3.076714 7.833377 5.640700 3.742921 2.474023 36 37 38 39 40 36 H 0.000000 37 H 2.336644 0.000000 38 H 4.726928 2.457376 0.000000 39 H 6.291864 4.957344 4.303478 0.000000 40 H 4.747477 4.298104 4.956558 2.472110 0.000000 41 H 8.219306 8.790130 10.065056 7.332873 5.455469 42 H 11.095124 12.212104 13.878750 11.571552 9.507830 43 H 9.719422 11.124011 13.085612 11.529225 9.238679 44 H 5.985811 7.000202 8.945363 8.242349 6.075953 45 H 4.836380 5.447349 7.241132 6.598913 4.561318 46 H 5.816685 6.899162 8.475767 6.380787 4.040704 47 H 5.393022 7.007470 8.908456 7.556045 5.157846 48 H 6.714295 8.125866 9.936800 8.085788 5.700242 41 42 43 44 45 41 H 0.000000 42 H 4.287891 0.000000 43 H 4.950474 2.518491 0.000000 44 H 4.475672 5.984615 4.538791 0.000000 45 H 4.538523 7.176813 6.087524 1.771951 0.000000 46 H 3.518055 6.435987 6.082706 4.762084 4.411326 47 H 4.911885 6.909363 6.005895 4.906903 4.853023 48 H 3.563890 5.172124 4.573757 4.424125 4.756259 46 47 48 46 H 0.000000 47 H 1.775961 0.000000 48 H 1.774635 1.771162 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2319122 0.0729731 0.0655468 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.4756094491 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4331532170 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-13308.chk" B after Tr= 0.000019 0.000003 -0.000008 Rot= 1.000000 0.000000 0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 6.00D-15 for 3640. Iteration 1 A*A^-1 deviation from orthogonality is 2.32D-15 for 3661 3565. Iteration 1 A^-1*A deviation from unit magnitude is 5.88D-15 for 909. Iteration 1 A^-1*A deviation from orthogonality is 2.46D-15 for 3661 3565. Error on total polarization charges = 0.01037 SCF Done: E(RwB97XD) = -1794.99735037 A.U. after 4 cycles NFock= 4 Conv=0.74D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001460 0.000001850 -0.000000164 2 9 0.000000516 0.000001720 0.000000924 3 9 -0.000000919 -0.000000957 -0.000001445 4 8 0.000000483 0.000000222 -0.000000273 5 7 -0.000002711 -0.000003968 0.000000333 6 7 0.000003485 0.000001705 -0.000001155 7 7 0.000005966 -0.000000836 0.000001068 8 7 -0.000002143 0.000001264 -0.000003044 9 7 -0.000001807 -0.000002312 -0.000002957 10 6 0.000001535 -0.000002228 -0.000001911 11 6 0.000001249 -0.000001017 0.000001852 12 6 0.000001919 -0.000002852 -0.000002608 13 6 -0.000002083 0.000002366 0.000001713 14 6 -0.000000032 0.000000736 0.000003297 15 6 -0.000002193 0.000000994 -0.000000010 16 6 -0.000000224 0.000001120 0.000000666 17 6 -0.000000089 0.000000722 0.000001877 18 6 -0.000000600 0.000000668 0.000001851 19 6 0.000001287 -0.000002574 -0.000002005 20 6 0.000001209 -0.000001559 0.000001748 21 6 0.000001135 0.000000576 -0.000002193 22 6 0.000003239 -0.000002180 -0.000001718 23 6 -0.000001513 -0.000001660 0.000000331 24 6 -0.000000861 -0.000000904 -0.000000108 25 6 -0.000001292 -0.000001720 0.000000102 26 6 0.000001352 0.000000250 0.000000819 27 6 0.000000068 -0.000000353 -0.000000603 28 6 -0.000002653 -0.000000342 0.000001812 29 6 0.000000846 0.000001135 -0.000000193 30 6 -0.000001026 0.000000685 0.000001356 31 6 -0.000001044 0.000003317 0.000001404 32 1 0.000001673 -0.000002051 -0.000001394 33 1 0.000001456 0.000000444 -0.000000087 34 1 0.000000111 -0.000000397 -0.000001151 35 1 0.000000167 0.000002088 0.000001099 36 1 0.000000983 0.000001441 0.000001520 37 1 -0.000000170 0.000000605 -0.000000278 38 1 0.000001036 -0.000001829 -0.000000925 39 1 -0.000001847 -0.000002179 -0.000001072 40 1 -0.000001009 -0.000000377 -0.000001280 41 1 -0.000001530 -0.000000181 -0.000000471 42 1 -0.000000965 0.000000843 0.000000219 43 1 -0.000000448 0.000001652 0.000001197 44 1 0.000000781 0.000002523 0.000000394 45 1 0.000001486 -0.000000427 -0.000000164 46 1 -0.000002065 0.000001219 0.000000289 47 1 -0.000002234 0.000001508 0.000000629 48 1 -0.000001981 0.000001251 0.000000707 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005966 RMS 0.000001596 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000004109 RMS 0.000000764 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= 3.64D-10 DEPred=-3.53D-11 R=-1.03D+01 Trust test=-1.03D+01 RLast= 1.56D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 0 ITU= -1 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 ITU= 0 -1 0 0 -1 -1 0 0 0 -1 0 0 0 -1 0 0 -1 0 0 -1 ITU= 0 -1 0 -1 -1 0 -1 0 -1 0 0 0 0 -1 -1 0 -1 0 -1 0 ITU= 0 -1 0 -1 0 -1 -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 Eigenvalues --- 0.00193 0.00303 0.00325 0.00552 0.00571 Eigenvalues --- 0.00709 0.00860 0.00921 0.01372 0.01469 Eigenvalues --- 0.01558 0.01732 0.01776 0.01834 0.01856 Eigenvalues --- 0.01955 0.01972 0.02077 0.02149 0.02155 Eigenvalues --- 0.02194 0.02224 0.02287 0.02292 0.02342 Eigenvalues --- 0.02366 0.02611 0.02659 0.02719 0.02899 Eigenvalues --- 0.03076 0.03569 0.03737 0.04066 0.04508 Eigenvalues --- 0.04627 0.04850 0.05157 0.05371 0.05383 Eigenvalues --- 0.05575 0.05650 0.05963 0.06782 0.06829 Eigenvalues --- 0.07903 0.07999 0.08393 0.08871 0.10157 Eigenvalues --- 0.10995 0.12501 0.13150 0.13492 0.13692 Eigenvalues --- 0.14139 0.14380 0.14710 0.15083 0.15185 Eigenvalues --- 0.15387 0.15887 0.15964 0.16227 0.16410 Eigenvalues --- 0.16950 0.17895 0.18601 0.19151 0.19353 Eigenvalues --- 0.19618 0.20524 0.21075 0.21565 0.21810 Eigenvalues --- 0.22146 0.22219 0.22758 0.23095 0.23463 Eigenvalues --- 0.23992 0.24426 0.25441 0.25727 0.27270 Eigenvalues --- 0.27642 0.27866 0.28876 0.29309 0.30644 Eigenvalues --- 0.31499 0.32347 0.32777 0.33127 0.33598 Eigenvalues --- 0.33896 0.34211 0.34570 0.34671 0.34897 Eigenvalues --- 0.35053 0.35307 0.35468 0.35542 0.35693 Eigenvalues --- 0.35743 0.35887 0.36017 0.36192 0.36640 Eigenvalues --- 0.37048 0.37703 0.38299 0.39022 0.39789 Eigenvalues --- 0.40026 0.41656 0.42331 0.43115 0.44324 Eigenvalues --- 0.45381 0.46114 0.46779 0.47001 0.47160 Eigenvalues --- 0.48618 0.49002 0.49964 0.50185 0.50663 Eigenvalues --- 0.51901 0.52404 0.53247 0.54154 0.58397 Eigenvalues --- 0.60065 0.65611 1.26508 En-DIIS/RFO-DIIS IScMMF= 0 using points: 214 213 212 211 210 RFO step: Lambda=-2.78116268D-10. DidBck=T Rises=F RFO-DIIS coefs: 0.06814 0.06597 0.17656 0.31059 0.37874 Iteration 1 RMS(Cart)= 0.00002396 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27540 0.00000 0.00000 0.00000 0.00000 3.27539 R2 3.24657 0.00000 0.00000 0.00000 0.00000 3.24657 R3 2.55986 0.00000 0.00000 0.00000 0.00000 2.55986 R4 2.54146 0.00000 0.00000 0.00000 0.00000 2.54146 R5 2.65406 0.00000 0.00000 0.00000 0.00000 2.65406 R6 1.84110 0.00000 0.00000 0.00000 0.00000 1.84110 R7 2.55558 0.00000 0.00000 0.00000 0.00000 2.55558 R8 2.54013 0.00000 0.00000 0.00000 0.00000 2.54013 R9 2.73568 0.00000 0.00000 0.00000 0.00000 2.73568 R10 2.49454 0.00000 0.00000 0.00000 0.00000 2.49454 R11 2.56897 0.00000 0.00000 0.00000 0.00000 2.56897 R12 2.49729 0.00000 0.00000 0.00000 0.00000 2.49730 R13 2.46222 0.00000 0.00000 0.00000 0.00000 2.46222 R14 2.60715 0.00000 0.00000 0.00000 0.00000 2.60716 R15 2.19182 0.00000 0.00000 0.00000 0.00000 2.19181 R16 2.04249 0.00000 0.00000 0.00000 0.00000 2.04249 R17 2.04180 0.00000 0.00000 0.00000 0.00000 2.04181 R18 2.93581 0.00000 -0.00001 0.00000 -0.00002 2.93579 R19 2.06049 0.00000 0.00000 0.00000 0.00000 2.06050 R20 2.06040 0.00000 0.00000 0.00000 0.00000 2.06040 R21 2.95522 0.00000 0.00000 0.00000 0.00000 2.95522 R22 2.88414 0.00000 0.00000 0.00000 0.00000 2.88413 R23 2.90170 0.00000 0.00000 0.00000 0.00000 2.90171 R24 2.84684 0.00000 -0.00001 0.00000 0.00000 2.84683 R25 2.06379 0.00000 0.00000 0.00000 0.00000 2.06379 R26 2.06364 0.00000 0.00000 0.00000 0.00000 2.06364 R27 2.06424 0.00000 0.00000 0.00000 0.00000 2.06424 R28 2.06411 0.00000 0.00000 0.00000 0.00000 2.06410 R29 2.58135 0.00000 0.00000 0.00000 0.00000 2.58135 R30 2.04049 0.00000 0.00000 0.00000 0.00000 2.04049 R31 2.78673 0.00000 0.00000 0.00000 0.00000 2.78674 R32 2.71259 0.00000 0.00000 0.00000 0.00000 2.71258 R33 2.64609 0.00000 0.00000 0.00000 -0.00001 2.64609 R34 2.64536 0.00000 0.00000 0.00000 0.00000 2.64535 R35 2.61840 0.00000 0.00000 0.00000 0.00000 2.61841 R36 2.04921 0.00000 0.00000 0.00000 0.00000 2.04922 R37 2.64504 0.00000 -0.00001 0.00000 -0.00001 2.64503 R38 2.04820 0.00000 0.00000 0.00000 0.00000 2.04820 R39 2.64400 0.00000 0.00000 0.00000 0.00000 2.64400 R40 2.61939 0.00000 0.00000 0.00000 0.00000 2.61939 R41 2.04843 0.00000 0.00000 0.00000 0.00000 2.04843 R42 2.04765 0.00000 0.00000 0.00000 0.00000 2.04765 R43 2.63380 0.00000 0.00000 0.00000 0.00000 2.63380 R44 2.63594 0.00000 0.00000 0.00000 0.00000 2.63595 R45 2.61786 0.00000 0.00000 0.00000 0.00000 2.61785 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61717 0.00000 0.00000 0.00000 0.00000 2.61717 R48 2.62746 0.00000 0.00000 0.00000 0.00000 2.62746 R49 2.04688 0.00000 0.00000 0.00000 0.00000 2.04688 R50 2.61597 0.00000 0.00000 0.00000 0.00000 2.61597 R51 2.04730 0.00000 0.00000 0.00000 0.00000 2.04730 A1 1.56332 0.00000 0.00000 0.00000 0.00000 1.56332 A2 1.86063 0.00000 0.00000 0.00000 0.00000 1.86063 A3 1.91280 0.00000 -0.00001 0.00000 -0.00001 1.91280 A4 2.11297 0.00000 0.00001 0.00000 0.00001 2.11298 A5 2.25554 0.00000 0.00000 0.00000 0.00000 2.25553 A6 1.78837 0.00000 0.00000 0.00000 0.00000 1.78838 A7 1.78572 0.00000 0.00000 0.00000 0.00000 1.78572 A8 1.95767 0.00000 0.00000 0.00000 0.00000 1.95767 A9 2.00893 0.00000 0.00000 0.00000 0.00000 2.00894 A10 2.12277 0.00000 0.00000 0.00000 0.00000 2.12277 A11 2.15146 0.00000 0.00000 0.00000 0.00000 2.15146 A12 1.92893 0.00000 0.00000 0.00000 0.00000 1.92894 A13 2.14437 0.00000 0.00000 0.00000 0.00000 2.14437 A14 2.20986 0.00000 0.00000 0.00000 0.00000 2.20985 A15 1.95449 0.00000 0.00001 0.00000 0.00001 1.95449 A16 1.90066 0.00000 -0.00001 0.00000 -0.00001 1.90065 A17 1.86028 0.00000 0.00000 0.00000 0.00000 1.86028 A18 1.93133 0.00000 0.00001 0.00000 0.00001 1.93134 A19 1.91788 0.00000 -0.00001 0.00000 -0.00001 1.91787 A20 1.89709 0.00000 0.00000 0.00000 0.00000 1.89709 A21 1.91354 0.00000 0.00000 0.00000 0.00000 1.91354 A22 1.92944 0.00000 0.00000 0.00000 0.00001 1.92945 A23 1.86964 0.00000 -0.00001 0.00000 -0.00001 1.86964 A24 1.91501 0.00000 0.00000 0.00000 0.00000 1.91501 A25 1.90809 0.00000 0.00000 0.00000 0.00000 1.90809 A26 1.92753 0.00000 0.00001 0.00000 0.00001 1.92754 A27 1.94412 0.00000 0.00000 0.00000 0.00000 1.94412 A28 1.92663 0.00000 0.00000 0.00000 0.00000 1.92663 A29 1.88490 0.00000 -0.00001 0.00000 -0.00001 1.88490 A30 1.91484 0.00000 0.00000 0.00000 0.00000 1.91484 A31 1.90222 0.00000 0.00000 0.00000 0.00000 1.90222 A32 1.88994 0.00000 0.00000 0.00000 0.00000 1.88995 A33 1.92286 0.00000 -0.00001 0.00000 -0.00001 1.92285 A34 1.92531 0.00000 0.00000 0.00000 0.00000 1.92531 A35 1.92877 0.00000 0.00000 0.00000 0.00000 1.92877 A36 1.89867 0.00000 0.00000 0.00000 0.00000 1.89867 A37 1.89667 0.00000 0.00000 0.00000 0.00000 1.89667 A38 1.89083 0.00000 0.00000 0.00000 0.00000 1.89083 A39 1.98477 0.00000 0.00000 0.00000 0.00000 1.98477 A40 2.14638 0.00000 0.00000 0.00000 0.00000 2.14639 A41 2.15194 0.00000 0.00000 0.00000 0.00000 2.15193 A42 1.92595 0.00000 0.00000 0.00000 0.00000 1.92595 A43 2.10973 0.00000 0.00001 0.00000 0.00001 2.10973 A44 2.24729 0.00000 0.00000 0.00000 0.00000 2.24729 A45 1.99295 0.00000 0.00000 0.00000 0.00000 1.99295 A46 2.08175 0.00000 0.00000 0.00000 0.00000 2.08175 A47 2.20844 0.00000 0.00000 0.00000 0.00000 2.20844 A48 2.11337 0.00000 0.00000 0.00000 0.00000 2.11336 A49 2.09043 0.00000 0.00000 0.00000 0.00000 2.09043 A50 2.07939 0.00000 0.00000 0.00000 0.00000 2.07939 A51 2.10631 0.00000 0.00000 0.00000 0.00000 2.10631 A52 2.10029 0.00000 0.00000 0.00000 -0.00001 2.10029 A53 2.07644 0.00000 0.00001 0.00000 0.00001 2.07645 A54 2.08794 0.00000 0.00000 0.00000 0.00000 2.08794 A55 2.09921 0.00000 0.00000 0.00000 0.00000 2.09921 A56 2.09599 0.00000 0.00000 0.00000 0.00000 2.09599 A57 2.09184 0.00000 0.00000 0.00000 0.00000 2.09185 A58 2.09286 0.00000 0.00000 0.00000 0.00000 2.09286 A59 2.09847 0.00000 0.00000 0.00000 0.00000 2.09847 A60 2.08788 0.00000 0.00000 0.00000 0.00000 2.08788 A61 2.09572 0.00000 0.00000 0.00000 0.00000 2.09572 A62 2.09958 0.00000 0.00000 0.00000 0.00000 2.09958 A63 2.10633 0.00000 0.00000 0.00000 0.00000 2.10633 A64 2.08526 0.00000 0.00000 0.00000 0.00000 2.08526 A65 2.09157 0.00000 0.00000 0.00000 0.00000 2.09157 A66 2.09924 0.00000 0.00000 0.00000 0.00000 2.09924 A67 2.13976 0.00000 0.00000 0.00000 0.00000 2.13976 A68 2.04377 0.00000 0.00000 0.00000 0.00000 2.04377 A69 2.09304 0.00000 0.00000 0.00000 0.00000 2.09304 A70 2.08884 0.00000 0.00000 0.00000 0.00000 2.08884 A71 2.10130 0.00000 0.00000 0.00000 0.00000 2.10130 A72 2.06891 0.00000 0.00000 0.00000 0.00000 2.06891 A73 2.07604 0.00000 0.00000 0.00000 0.00000 2.07603 A74 2.13824 0.00000 0.00000 0.00000 0.00000 2.13824 A75 2.06201 0.00000 0.00000 0.00000 0.00000 2.06201 A76 2.10255 0.00000 0.00000 0.00000 0.00000 2.10255 A77 2.11863 0.00000 0.00000 0.00000 0.00000 2.11863 A78 2.08163 0.00000 0.00000 0.00000 0.00000 2.08163 A79 2.11828 0.00000 0.00000 0.00000 0.00000 2.11828 A80 2.08327 0.00000 0.00000 0.00000 0.00000 2.08327 A81 2.08377 0.00000 0.00000 0.00000 0.00000 2.08377 A82 2.05169 0.00000 0.00000 0.00000 0.00000 2.05169 A83 2.14768 0.00000 0.00000 0.00000 0.00000 2.14768 A84 3.14151 0.00000 -0.00001 0.00000 -0.00001 3.14150 A85 3.14189 0.00000 0.00000 0.00000 0.00000 3.14189 D1 0.00025 0.00000 0.00000 0.00000 0.00000 0.00025 D2 3.12761 0.00000 0.00001 0.00000 0.00001 3.12762 D3 0.00807 0.00000 0.00000 0.00000 0.00000 0.00807 D4 -3.11308 0.00000 -0.00001 0.00000 -0.00001 -3.11309 D5 1.26433 0.00000 0.00002 0.00000 0.00002 1.26435 D6 -0.84911 0.00000 0.00002 0.00000 0.00002 -0.84910 D7 -2.95013 0.00000 0.00001 0.00000 0.00001 -2.95012 D8 0.00509 0.00000 -0.00001 0.00000 -0.00001 0.00508 D9 3.08666 0.00000 0.00000 0.00000 0.00000 3.08667 D10 -0.00610 0.00000 0.00001 0.00000 0.00001 -0.00609 D11 -3.14016 0.00000 0.00000 0.00000 0.00001 -3.14016 D12 -3.08131 0.00000 -0.00001 0.00000 -0.00001 -3.08131 D13 0.06781 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0.00001 0.00000 0.00001 3.10872 D107 -3.13279 0.00000 -0.00001 0.00000 -0.00001 -3.13280 D108 -0.00194 0.00000 0.00001 0.00000 0.00001 -0.00193 D109 3.13916 0.00000 0.00001 0.00000 0.00001 3.13917 D110 -0.00044 0.00000 0.00001 0.00000 0.00001 -0.00043 D111 0.00235 0.00000 0.00001 0.00000 0.00001 0.00235 D112 -3.13725 0.00000 0.00000 0.00000 0.00000 -3.13725 D113 -3.14041 0.00000 -0.00001 0.00000 -0.00001 -3.14042 D114 0.00062 0.00000 0.00000 0.00000 0.00000 0.00062 D115 -0.00082 0.00000 -0.00001 0.00000 -0.00001 -0.00083 D116 3.14022 0.00000 0.00000 0.00000 0.00000 3.14022 D117 0.00067 0.00000 0.00001 0.00000 0.00001 0.00069 D118 3.14115 0.00000 0.00001 0.00000 0.00001 3.14116 D119 -3.14036 0.00000 0.00000 0.00000 0.00000 -3.14035 D120 0.00011 0.00000 0.00000 0.00000 0.00000 0.00012 D121 3.13176 0.00000 0.00000 0.00000 0.00000 3.13176 D122 0.00073 0.00000 -0.00001 0.00000 -0.00001 0.00071 D123 -0.00873 0.00000 0.00000 0.00000 0.00000 -0.00873 D124 -3.13977 0.00000 -0.00001 0.00000 -0.00001 -3.13978 Item Value Threshold Converged? Maximum Force 0.000004 0.000002 NO RMS Force 0.000001 0.000001 YES Maximum Displacement 0.000105 0.000006 NO RMS Displacement 0.000024 0.000004 NO Predicted change in Energy=-3.164377D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992905 7.927691 6.677247 2 9 0 -2.007022 10.812340 2.835653 3 9 0 2.412031 9.469445 -0.000112 4 8 0 1.072982 8.393432 4.471211 5 7 0 1.117255 11.169696 5.084435 6 7 0 2.151768 10.906547 5.914739 7 7 0 2.699659 12.550849 4.462368 8 7 0 -0.511388 7.358185 6.486226 9 7 0 3.789806 4.281893 11.978587 10 6 0 3.071515 11.759321 5.503176 11 6 0 1.464072 12.145312 4.227285 12 6 0 -0.104886 10.396143 5.145311 13 6 0 -0.064486 9.169024 4.193431 14 6 0 -1.365202 8.319449 4.372162 15 6 0 -1.373770 7.104247 3.433534 16 6 0 -1.499388 7.859310 5.800360 17 6 0 -2.209265 7.235659 8.040539 18 6 0 -0.890949 7.007100 7.765328 19 6 0 2.997860 4.744247 11.268430 20 6 0 0.109684 6.428973 8.681393 21 6 0 -0.108394 6.398448 10.064219 22 6 0 0.832829 5.843606 10.916358 23 6 0 2.017518 5.316174 10.389618 24 6 0 2.251287 5.348928 9.010531 25 6 0 1.300602 5.902597 8.167336 26 6 0 0.062455 9.652385 2.751354 27 6 0 1.187979 9.325459 1.997133 28 6 0 1.313255 9.799681 0.701564 29 6 0 0.352937 10.600267 0.105802 30 6 0 -0.775603 10.932579 0.846859 31 6 0 -0.899269 10.457747 2.141292 32 1 0 4.042592 11.816647 5.974272 33 1 0 0.794604 12.524711 3.468801 34 1 0 0.904676 7.946527 5.320415 35 1 0 -2.219801 8.957042 4.135848 36 1 0 -2.757781 7.022040 8.945757 37 1 0 -1.011570 6.825568 10.485836 38 1 0 0.658243 5.825447 11.985912 39 1 0 3.170006 4.940437 8.605430 40 1 0 1.475421 5.924270 7.098182 41 1 0 1.961291 8.705439 2.430142 42 1 0 0.485439 10.953802 -0.909429 43 1 0 -1.558930 11.555852 0.432548 44 1 0 -0.946213 11.045171 4.900703 45 1 0 -0.210285 10.061441 6.177615 46 1 0 -0.494594 6.482331 3.614656 47 1 0 -2.270376 6.502889 3.599942 48 1 0 -1.365051 7.426659 2.389962 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.904182 0.000000 3 F 8.727970 5.419683 0.000000 4 O 4.649187 4.244124 4.789946 0.000000 5 N 5.471842 3.865983 5.515425 2.843527 0.000000 6 N 5.993551 5.175440 6.092492 3.092458 1.352357 7 N 7.660585 5.274605 5.430608 4.464333 2.190560 8 N 2.553184 5.243547 7.421346 2.764462 4.375513 9 N 9.348861 12.642910 13.126240 8.980344 10.105132 10 C 7.268907 5.814120 5.997052 4.048246 2.083779 11 C 6.607215 3.970132 5.092128 3.780086 1.344178 12 C 4.096429 3.020904 5.802501 2.419222 1.447659 13 C 4.035577 2.884007 4.879466 1.404470 2.488592 14 C 2.848913 2.997883 5.891245 2.441316 3.846275 15 C 3.717704 3.808993 5.631730 2.953873 5.045647 16 C 1.733263 4.215159 7.178942 2.944318 4.279956 17 C 1.718012 6.318574 9.539300 4.985347 5.939775 18 C 2.539612 6.326702 8.790613 4.078008 5.342965 19 C 8.191614 11.531796 12.233181 7.951345 9.113993 20 C 3.986078 7.607038 9.482289 4.744753 6.035541 21 C 4.704314 8.679826 10.820088 6.054531 7.004660 22 C 6.078627 9.902063 11.610766 6.935359 7.903129 23 C 6.760625 10.171880 11.196061 6.737151 7.951048 24 C 6.292518 9.279611 9.909399 5.591318 7.112074 25 C 4.975497 7.966981 8.981363 4.462892 6.105753 26 C 5.265209 2.373886 3.622781 2.358821 2.976256 27 C 6.429386 3.622425 2.346917 2.646311 3.596894 28 C 7.599746 4.074808 1.344884 4.030571 4.596185 29 C 7.843545 3.614757 2.351563 4.944227 5.069045 30 C 6.923814 2.342254 3.608203 4.795879 4.647169 31 C 5.599945 1.354619 4.065348 3.685064 3.638040 32 H 8.069471 6.888932 6.622790 4.774534 3.125373 33 H 6.765497 3.343980 4.897354 4.260257 2.133177 34 H 4.127043 4.781727 5.735800 0.974268 3.238780 35 H 2.848853 2.275502 6.230777 3.357461 4.114801 36 H 2.453899 7.229341 10.618159 6.047894 6.865038 37 H 4.432348 8.683925 11.343113 6.555857 7.251101 38 H 6.777332 10.756392 12.649872 7.952188 8.740828 39 H 7.114987 9.724772 9.754065 5.780351 7.444116 40 H 4.914958 7.361372 7.989448 3.627630 5.630094 41 H 6.571669 4.511206 2.587085 2.247755 3.718902 42 H 8.877717 4.500890 2.596523 5.987653 6.030937 43 H 7.363158 2.555096 4.506532 5.765298 5.380626 44 H 4.130828 2.333228 6.146438 3.360555 2.075370 45 H 3.541962 3.867922 6.737307 2.709399 2.045881 46 H 4.208335 4.652232 5.517053 2.615968 5.170077 47 H 3.467262 4.384616 6.609522 3.938439 5.954733 48 H 4.613215 3.474709 4.914446 3.348172 5.237590 6 7 8 9 10 6 N 0.000000 7 N 2.261260 0.000000 8 N 4.473239 6.431997 0.000000 9 N 9.129044 11.227538 7.624295 0.000000 10 C 1.320054 1.359440 5.759651 9.917601 0.000000 11 C 2.203399 1.321513 5.649942 11.283841 2.088243 12 C 2.438241 3.602033 3.345517 9.962245 3.475031 13 C 3.300556 4.376022 2.955633 9.967360 4.273122 14 C 4.630518 5.868218 2.474326 10.036615 5.726811 15 C 5.748328 6.878720 3.182313 10.375264 6.761190 16 C 4.757066 6.436828 1.302951 8.885042 6.015942 17 C 6.083835 8.071684 2.305143 7.760271 7.401916 18 C 5.280955 7.384793 1.379648 6.862052 6.588023 19 C 8.206815 10.361199 6.482050 1.159858 9.080464 20 C 5.645631 7.873088 2.463316 5.387461 6.876490 21 C 6.530656 8.781682 3.726329 4.831208 7.723593 22 C 7.238035 9.493479 4.871030 3.508702 8.325258 23 C 7.162041 9.377534 5.079532 2.595296 8.154898 24 C 6.362465 8.529625 4.247541 3.509268 7.353057 25 C 5.553214 7.738437 2.868479 4.832024 6.673462 26 C 3.993139 4.275921 4.420625 11.308278 4.589787 27 C 4.333171 4.331940 5.187483 11.482007 4.665162 28 C 5.394947 4.861551 6.538543 12.796504 5.476052 29 C 6.088789 5.318979 7.208881 13.881532 6.153513 30 C 5.852656 5.269549 6.681958 13.747361 6.096319 31 C 4.873310 4.766629 5.351279 12.526012 5.363160 32 H 2.099296 2.151366 6.393646 9.637853 1.080837 33 H 3.231558 2.148742 6.124007 12.220137 3.147829 34 H 3.266524 5.015774 1.926266 8.129254 4.389304 35 H 5.106431 6.101077 3.316519 10.930734 6.141691 36 H 6.955582 8.969512 3.347919 7.718637 8.262801 37 H 6.896087 9.101331 4.065801 5.634873 8.114209 38 H 8.056509 10.295734 5.827853 3.491318 9.113759 39 H 6.623526 8.677820 4.887657 3.492279 7.492053 40 H 5.165372 7.235871 2.525473 5.645540 6.256148 41 H 4.125964 4.411611 4.937717 10.681012 4.472397 42 H 7.024824 6.025738 8.283588 14.884023 6.961189 43 H 6.651714 5.946852 7.440751 14.657096 6.869767 44 H 3.262663 3.968827 4.036932 10.875121 4.124939 45 H 2.522419 4.196069 2.737425 9.113461 3.756044 46 H 5.645113 6.910049 3.002219 9.651598 6.643062 47 H 6.656263 7.875458 3.486575 10.576404 7.732281 48 H 6.074676 6.861054 4.184831 11.331541 6.938817 11 12 13 14 15 11 C 0.000000 12 C 2.522696 0.000000 13 C 3.346031 1.553553 0.000000 14 C 4.760568 2.549277 1.563837 0.000000 15 C 5.839154 3.921329 2.560268 1.535517 0.000000 16 C 5.443021 2.968037 2.521213 1.506480 2.487521 17 C 7.220734 4.774873 4.810220 3.917145 4.683995 18 C 6.668215 4.355226 4.256220 3.668890 4.359701 19 C 10.329859 8.891768 8.888882 8.909370 9.277194 20 C 7.372243 5.318679 5.261180 4.931395 5.495148 21 C 8.340796 6.338551 6.491854 6.137533 6.787143 22 C 9.211604 7.410120 7.553894 7.334005 7.902590 23 C 9.215084 7.603515 7.587616 7.528096 7.942615 24 C 8.348053 6.779812 6.569657 6.589192 6.879322 25 C 7.383915 5.594639 5.322117 5.229820 5.568222 26 C 3.218320 2.512411 1.526217 2.538099 3.003518 27 C 3.605742 3.567757 2.533153 3.629264 3.682335 28 C 4.237385 4.702529 3.806446 4.778965 4.684990 29 C 4.539648 5.064377 4.351024 5.133806 5.126156 30 C 4.232510 4.383413 3.849072 4.427622 4.658843 31 C 3.575560 3.107889 2.562996 3.125092 3.625052 32 H 3.131892 4.461679 5.200903 6.636368 7.615710 33 H 1.080477 2.854921 3.538893 4.813009 5.838195 34 H 4.374660 2.655277 1.924543 2.488092 3.075885 35 H 4.872817 2.750071 2.166480 1.092112 2.154498 36 H 8.144687 5.732871 5.869240 4.953818 5.683910 37 H 8.578924 6.487857 6.781085 6.303470 7.067093 38 H 10.039240 8.262412 8.510265 8.263386 8.882993 39 H 8.601662 7.243070 6.914378 7.064445 7.216403 40 H 6.851536 5.129203 4.619234 4.608384 4.789559 41 H 3.912758 3.807848 2.725412 3.871173 3.833176 42 H 5.363137 6.108956 5.433878 6.185458 6.094019 43 H 4.887334 5.066489 4.698357 5.102196 5.371871 44 H 2.733729 1.090368 2.190344 2.807930 4.226851 45 H 3.309044 1.090314 2.180517 2.761889 4.198652 46 H 6.023375 4.220510 2.781779 2.169510 1.092032 47 H 6.795336 4.715393 3.510905 2.171532 1.092348 48 H 5.800464 4.242381 2.824855 2.173981 1.092277 16 17 18 19 20 16 C 0.000000 17 C 2.431310 0.000000 18 C 2.226558 1.365993 0.000000 19 C 7.734898 6.613665 5.702198 0.000000 20 C 3.596572 2.537511 1.474677 4.227602 0.000000 21 C 4.716935 3.034776 2.503547 3.719586 1.400249 22 C 5.972916 4.411630 3.775462 2.453550 2.420879 23 C 6.316443 5.202719 4.266768 1.435438 2.792165 24 C 5.538481 4.939348 3.764799 2.453797 2.421010 25 C 4.155868 3.756633 2.486852 3.720114 1.399861 26 C 3.866641 6.243137 5.748605 10.258996 6.749666 27 C 4.882220 7.240945 6.555060 10.498577 7.364217 28 C 6.137892 8.534805 7.909095 11.834439 8.745738 29 C 6.585737 8.991413 8.551400 12.879940 9.539372 30 C 5.874182 8.214112 7.955370 12.694235 9.079985 31 C 4.527781 6.848289 6.598244 11.451478 7.747382 32 H 6.812070 8.021261 7.118950 8.895977 7.198840 33 H 5.697766 7.609080 7.193419 11.234953 8.049737 34 H 2.453055 4.195359 3.175593 7.072121 3.772421 35 H 2.120050 4.267304 4.329117 9.790064 5.699089 36 H 3.489713 1.079779 2.208777 6.611397 2.940064 37 H 4.822890 2.753566 2.729224 4.584745 2.161136 38 H 6.859520 5.077132 4.648615 2.675366 3.403675 39 H 6.179925 5.875687 4.633381 2.675760 3.403980 40 H 3.778652 4.023020 2.686506 4.593609 2.150935 41 H 4.904141 7.143552 6.283617 9.740680 6.905714 42 H 7.650927 10.059221 9.629242 13.898600 10.611274 43 H 6.517774 8.773171 8.654884 13.585972 9.854573 44 H 3.356352 5.095710 4.951278 9.788019 6.059523 45 H 2.579436 3.930834 3.509008 8.030015 4.423360 46 H 2.771819 4.805833 4.202447 8.590601 5.102923 47 H 2.697432 4.501065 4.416728 9.468518 5.611711 48 H 3.440356 5.716485 5.412519 10.249757 6.538527 21 22 23 24 25 21 C 0.000000 22 C 1.385601 0.000000 23 C 2.407635 1.399689 0.000000 24 C 2.789237 2.426707 1.399143 0.000000 25 C 2.414395 2.789160 2.407571 1.386120 0.000000 26 C 8.005954 9.042542 8.998226 7.904937 6.702744 27 C 8.679047 9.581336 9.337896 8.132108 7.056917 28 C 10.062245 10.964640 10.698421 9.472488 8.421708 29 C 10.818418 11.820500 11.681153 10.510685 9.378406 30 C 10.293844 11.396469 11.419710 10.343344 9.121443 31 C 8.937347 10.064405 10.147823 9.122088 7.867784 32 H 7.957087 8.390710 8.114946 7.366073 6.877792 33 H 9.046880 10.005235 10.067584 9.182841 8.135396 34 H 5.091810 5.978462 5.818418 4.709335 3.526948 35 H 6.793381 8.061473 8.385728 7.534696 6.162448 36 H 2.942631 4.261978 5.272400 5.281502 4.281304 37 H 1.084398 2.133402 3.385691 3.873400 3.401978 38 H 2.146850 1.083862 2.157578 3.408482 3.872996 39 H 3.873211 3.408591 2.157019 1.083981 2.147638 40 H 3.395687 3.872712 3.390752 2.142443 1.083568 41 H 8.239231 9.026592 8.651216 7.392684 6.419332 42 H 11.896421 12.887358 12.720007 11.529893 10.419540 43 H 11.021432 12.176228 12.282826 11.252798 9.998158 44 H 6.996847 8.149195 8.469551 7.717635 6.493469 45 H 5.341684 6.429145 6.724704 6.024328 4.851572 46 H 6.461660 7.448816 7.319203 6.159540 4.928053 47 H 6.817034 7.974614 8.117514 7.145036 5.828664 48 H 7.844146 8.946293 8.938144 7.824756 6.542669 26 27 28 29 30 26 C 0.000000 27 C 1.393748 0.000000 28 C 2.405792 1.385308 0.000000 29 C 2.825208 2.428902 1.384949 0.000000 30 C 2.443018 2.785968 2.380734 1.390395 0.000000 31 C 1.394882 2.378962 2.720502 2.394065 1.384310 32 H 5.559921 5.492947 6.270477 7.037902 7.091328 33 H 3.049759 3.543412 3.918212 3.899783 3.446014 34 H 3.196774 3.609144 4.993486 5.876984 5.634940 35 H 2.758444 4.040148 4.998682 5.055732 4.099500 36 H 7.296785 8.316137 9.604964 10.031204 9.209424 37 H 8.304615 9.118418 10.487236 11.129031 10.480128 38 H 10.013865 10.597472 11.981656 12.807385 12.337634 39 H 8.132007 8.174744 9.462075 10.593075 10.567356 40 H 5.898325 6.137705 7.480764 8.486360 8.320415 41 H 2.146034 1.081634 2.145996 3.402901 3.867496 42 H 3.908187 3.404873 2.147690 1.083161 2.162226 43 H 3.410123 3.868862 3.377271 2.162207 1.083386 44 H 2.752629 3.992857 4.928408 4.987665 4.058994 45 H 3.461355 4.469143 5.690064 6.121639 5.430969 46 H 3.332393 3.678426 4.770664 5.476109 5.248274 47 H 4.010178 4.743007 5.666731 5.989932 5.425492 48 H 2.668752 3.205888 3.956671 4.270908 3.875576 31 32 33 34 35 31 C 0.000000 32 H 6.400026 0.000000 33 H 2.983928 4.162711 0.000000 34 H 4.434779 5.025124 4.939672 0.000000 35 H 2.823858 7.125637 4.718034 3.490945 0.000000 36 H 7.845947 8.835330 8.537908 5.235587 5.212377 37 H 9.101470 8.414846 9.218529 5.622288 6.806273 38 H 10.990932 9.137183 10.836970 6.999183 8.928243 39 H 9.422568 7.413951 9.463018 4.995960 8.072193 40 H 7.124769 6.524849 7.563184 2.752404 5.623860 41 H 3.367019 5.154832 4.126356 3.169552 4.522638 42 H 3.386795 7.796356 4.661784 6.930398 6.063018 43 H 2.135601 7.883893 3.961899 6.556511 4.572198 44 H 2.821635 5.160998 2.696262 3.633668 2.562677 45 H 4.113838 4.605329 3.796732 2.539841 3.070287 46 H 4.258932 7.389775 6.180103 2.647913 3.061401 47 H 4.432662 8.586444 6.758228 3.889097 2.512493 48 H 3.076733 7.833382 5.640757 3.742924 2.474023 36 37 38 39 40 36 H 0.000000 37 H 2.336600 0.000000 38 H 4.726902 2.457386 0.000000 39 H 6.291864 4.957340 4.303470 0.000000 40 H 4.747487 4.298099 4.956556 2.472113 0.000000 41 H 8.219288 8.790109 10.065040 7.332831 5.455417 42 H 11.095130 12.212101 13.878750 11.571517 9.507791 43 H 9.719435 11.124018 13.085627 11.529205 9.238652 44 H 5.985802 7.000217 8.945389 8.242332 6.075925 45 H 4.836352 5.447357 7.241153 6.598889 4.561276 46 H 5.816694 6.899144 8.475757 6.380796 4.040711 47 H 5.393034 7.007442 8.908436 7.556052 5.157856 48 H 6.714302 8.125849 9.936793 8.085795 5.700245 41 42 43 44 45 41 H 0.000000 42 H 4.287891 0.000000 43 H 4.950474 2.518494 0.000000 44 H 4.475667 5.984614 4.538791 0.000000 45 H 4.538506 7.176805 6.087520 1.771954 0.000000 46 H 3.518047 6.435982 6.082701 4.762078 4.411306 47 H 4.911890 6.909383 6.005912 4.906904 4.853006 48 H 3.563908 5.172140 4.573762 4.424124 4.756246 46 47 48 46 H 0.000000 47 H 1.775962 0.000000 48 H 1.774634 1.771162 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2319119 0.0729732 0.0655470 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.4767966566 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4343404468 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-13308.chk" B after Tr= -0.000017 -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= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 6.44D-15 for 3664. Iteration 1 A*A^-1 deviation from orthogonality is 3.49D-15 for 3644 3432. Iteration 1 A^-1*A deviation from unit magnitude is 6.66D-15 for 3664. Iteration 1 A^-1*A deviation from orthogonality is 2.18D-15 for 3662 3566. Error on total polarization charges = 0.01037 SCF Done: E(RwB97XD) = -1794.99735037 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 0.000000237 0.000001873 0.000001197 2 9 0.000000482 0.000001845 0.000001196 3 9 -0.000001620 -0.000000526 -0.000000658 4 8 -0.000000482 -0.000000281 -0.000000276 5 7 0.000001518 -0.000000334 0.000000200 6 7 0.000001479 -0.000001204 -0.000000388 7 7 0.000002136 -0.000001457 -0.000000237 8 7 -0.000000119 0.000000245 0.000000299 9 7 -0.000000059 -0.000003123 -0.000001958 10 6 0.000002140 -0.000001650 -0.000000829 11 6 0.000001927 -0.000000592 0.000000005 12 6 0.000001199 0.000000431 0.000000522 13 6 -0.000000118 0.000000377 0.000000098 14 6 -0.000000598 0.000001094 0.000000654 15 6 -0.000001632 0.000001367 0.000000487 16 6 -0.000000575 0.000001369 0.000000437 17 6 0.000000248 0.000001235 0.000000723 18 6 -0.000000124 0.000000454 0.000000428 19 6 -0.000000004 -0.000002521 -0.000001503 20 6 -0.000000020 -0.000000272 -0.000000245 21 6 0.000000490 -0.000000406 -0.000000076 22 6 0.000000488 -0.000001025 -0.000000601 23 6 -0.000000159 -0.000001764 -0.000001207 24 6 -0.000000562 -0.000001755 -0.000001177 25 6 -0.000000621 -0.000000946 -0.000000731 26 6 -0.000000406 0.000000638 0.000000189 27 6 -0.000000871 -0.000000050 -0.000000172 28 6 -0.000001009 -0.000000008 -0.000000248 29 6 -0.000000839 0.000000795 0.000000311 30 6 -0.000000328 0.000001319 0.000000868 31 6 -0.000000214 0.000001252 0.000000830 32 1 0.000002282 -0.000002406 -0.000000982 33 1 0.000001693 -0.000000046 0.000000329 34 1 -0.000000424 -0.000000362 -0.000000304 35 1 -0.000000263 0.000001839 0.000001119 36 1 0.000000431 0.000001446 0.000000992 37 1 0.000000929 0.000000158 0.000000275 38 1 0.000000899 -0.000001130 -0.000000502 39 1 -0.000001039 -0.000002260 -0.000001627 40 1 -0.000001008 -0.000000963 -0.000000864 41 1 -0.000001044 -0.000000616 -0.000000626 42 1 -0.000000980 0.000000812 0.000000260 43 1 -0.000000045 0.000001890 0.000001155 44 1 0.000001339 0.000000920 0.000000806 45 1 0.000001258 0.000000163 0.000000538 46 1 -0.000002045 0.000000766 0.000000048 47 1 -0.000002024 0.000001898 0.000000758 48 1 -0.000001942 0.000001513 0.000000491 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003123 RMS 0.000001081 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000000286 RMS 0.000000047 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 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 DE= -3.37D-10 DEPred=-3.16D-10 R= 1.06D+00 Trust test= 1.06D+00 RLast= 1.45D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 ITU= 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 ITU= 0 0 -1 0 0 -1 -1 0 0 0 -1 0 0 0 -1 0 0 -1 0 0 ITU= -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 0 0 -1 -1 0 -1 0 -1 ITU= 0 0 -1 0 -1 0 -1 -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 Eigenvalues --- 0.00058 0.00192 0.00272 0.00364 0.00648 Eigenvalues --- 0.00678 0.00882 0.01101 0.01247 0.01419 Eigenvalues --- 0.01560 0.01645 0.01730 0.01771 0.01884 Eigenvalues --- 0.01929 0.01975 0.02058 0.02120 0.02161 Eigenvalues --- 0.02181 0.02223 0.02233 0.02264 0.02324 Eigenvalues --- 0.02445 0.02492 0.02583 0.02640 0.02771 Eigenvalues --- 0.03070 0.03416 0.03732 0.04150 0.04440 Eigenvalues --- 0.04774 0.04916 0.05051 0.05231 0.05376 Eigenvalues --- 0.05737 0.05894 0.06501 0.06777 0.07135 Eigenvalues --- 0.07706 0.08498 0.08770 0.09618 0.10529 Eigenvalues --- 0.11149 0.12429 0.13071 0.13462 0.13703 Eigenvalues --- 0.14202 0.14269 0.14817 0.15033 0.15129 Eigenvalues --- 0.15395 0.15490 0.15900 0.15968 0.16281 Eigenvalues --- 0.17040 0.17239 0.18612 0.18967 0.19674 Eigenvalues --- 0.19817 0.20483 0.20764 0.21374 0.22008 Eigenvalues --- 0.22165 0.22474 0.22822 0.22924 0.23604 Eigenvalues --- 0.24260 0.24802 0.24957 0.25719 0.27117 Eigenvalues --- 0.27471 0.28125 0.28925 0.29158 0.30534 Eigenvalues --- 0.31681 0.32370 0.32682 0.33323 0.33627 Eigenvalues --- 0.33840 0.34361 0.34453 0.34757 0.35004 Eigenvalues --- 0.35120 0.35311 0.35533 0.35613 0.35719 Eigenvalues --- 0.35787 0.35821 0.36237 0.36535 0.36618 Eigenvalues --- 0.37457 0.37946 0.38224 0.38559 0.39669 Eigenvalues --- 0.40440 0.41195 0.42289 0.43260 0.43552 Eigenvalues --- 0.44765 0.45780 0.46443 0.46597 0.47429 Eigenvalues --- 0.47747 0.49056 0.49629 0.50324 0.51103 Eigenvalues --- 0.51839 0.52375 0.53809 0.56662 0.60279 Eigenvalues --- 0.63905 0.68745 1.27174 En-DIIS/RFO-DIIS IScMMF= 0 using points: 215 214 213 212 211 RFO step: Lambda=-1.40711747D-12. DidBck=F Rises=F RFO-DIIS coefs: 0.77222 0.04935 0.12991 0.08555 -0.03704 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 3.27539 0.00000 0.00000 0.00000 0.00000 3.27539 R2 3.24657 0.00000 0.00000 0.00000 0.00000 3.24657 R3 2.55986 0.00000 0.00000 0.00000 0.00000 2.55986 R4 2.54146 0.00000 0.00000 0.00000 0.00000 2.54146 R5 2.65406 0.00000 0.00000 0.00000 0.00000 2.65406 R6 1.84110 0.00000 0.00000 0.00000 0.00000 1.84110 R7 2.55558 0.00000 0.00000 0.00000 0.00000 2.55558 R8 2.54013 0.00000 0.00000 0.00000 0.00000 2.54013 R9 2.73568 0.00000 0.00000 0.00000 0.00000 2.73568 R10 2.49454 0.00000 0.00000 0.00000 0.00000 2.49454 R11 2.56897 0.00000 0.00000 0.00000 0.00000 2.56897 R12 2.49730 0.00000 0.00000 0.00000 0.00000 2.49730 R13 2.46222 0.00000 0.00000 0.00000 0.00000 2.46222 R14 2.60716 0.00000 0.00000 0.00000 0.00000 2.60716 R15 2.19181 0.00000 0.00000 0.00000 0.00000 2.19182 R16 2.04249 0.00000 0.00000 0.00000 0.00000 2.04249 R17 2.04181 0.00000 0.00000 0.00000 0.00000 2.04181 R18 2.93579 0.00000 0.00000 0.00000 0.00000 2.93579 R19 2.06050 0.00000 0.00000 0.00000 0.00000 2.06050 R20 2.06040 0.00000 0.00000 0.00000 0.00000 2.06039 R21 2.95522 0.00000 0.00000 0.00000 0.00000 2.95522 R22 2.88413 0.00000 0.00000 0.00000 0.00000 2.88413 R23 2.90171 0.00000 0.00000 0.00000 0.00000 2.90170 R24 2.84683 0.00000 0.00000 0.00000 0.00000 2.84683 R25 2.06379 0.00000 0.00000 0.00000 0.00000 2.06379 R26 2.06364 0.00000 0.00000 0.00000 0.00000 2.06364 R27 2.06424 0.00000 0.00000 0.00000 0.00000 2.06424 R28 2.06410 0.00000 0.00000 0.00000 0.00000 2.06410 R29 2.58135 0.00000 0.00000 0.00000 0.00000 2.58135 R30 2.04049 0.00000 0.00000 0.00000 0.00000 2.04049 R31 2.78674 0.00000 0.00000 0.00000 0.00000 2.78674 R32 2.71258 0.00000 0.00000 0.00000 0.00000 2.71259 R33 2.64609 0.00000 0.00000 0.00000 0.00000 2.64608 R34 2.64535 0.00000 0.00000 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0.00000 1.86063 A3 1.91280 0.00000 0.00000 0.00000 0.00000 1.91280 A4 2.11298 0.00000 0.00000 0.00000 0.00000 2.11298 A5 2.25553 0.00000 0.00000 0.00000 0.00000 2.25554 A6 1.78838 0.00000 0.00000 0.00000 0.00000 1.78838 A7 1.78572 0.00000 0.00000 0.00000 0.00000 1.78572 A8 1.95767 0.00000 0.00000 0.00000 0.00000 1.95767 A9 2.00894 0.00000 0.00000 0.00000 0.00000 2.00894 A10 2.12277 0.00000 0.00000 0.00000 0.00000 2.12277 A11 2.15146 0.00000 0.00000 0.00000 0.00000 2.15146 A12 1.92894 0.00000 0.00000 0.00000 0.00000 1.92894 A13 2.14437 0.00000 0.00000 0.00000 0.00000 2.14437 A14 2.20985 0.00000 0.00000 0.00000 0.00000 2.20985 A15 1.95449 0.00000 0.00000 0.00000 0.00000 1.95449 A16 1.90065 0.00000 0.00000 0.00000 0.00000 1.90065 A17 1.86028 0.00000 0.00000 0.00000 0.00000 1.86027 A18 1.93134 0.00000 0.00000 0.00001 0.00001 1.93134 A19 1.91787 0.00000 0.00000 0.00000 0.00000 1.91787 A20 1.89709 0.00000 0.00000 0.00000 0.00000 1.89709 A21 1.91354 0.00000 0.00000 0.00000 0.00000 1.91354 A22 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Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000057 0.000006 NO RMS Displacement 0.000015 0.000004 NO Predicted change in Energy=-5.761074D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992901 7.927673 6.677240 2 9 0 -2.007021 10.812362 2.835661 3 9 0 2.412020 9.469450 -0.000117 4 8 0 1.072975 8.393430 4.471203 5 7 0 1.117254 11.169688 5.084435 6 7 0 2.151758 10.906542 5.914751 7 7 0 2.699668 12.550830 4.462370 8 7 0 -0.511381 7.358185 6.486220 9 7 0 3.789786 4.281890 11.978616 10 6 0 3.071510 11.759311 5.503191 11 6 0 1.464085 12.145290 4.227275 12 6 0 -0.104890 10.396137 5.145311 13 6 0 -0.064493 9.169021 4.193426 14 6 0 -1.365204 8.319441 4.372158 15 6 0 -1.373770 7.104245 3.433525 16 6 0 -1.499385 7.859302 5.800355 17 6 0 -2.209257 7.235646 8.040532 18 6 0 -0.890938 7.007099 7.765323 19 6 0 2.997851 4.744243 11.268446 20 6 0 0.109696 6.428980 8.681392 21 6 0 -0.108384 6.398468 10.064216 22 6 0 0.832833 5.843622 10.916361 23 6 0 2.017521 5.316184 10.389628 24 6 0 2.251295 5.348933 9.010541 25 6 0 1.300612 5.902597 8.167340 26 6 0 0.062444 9.652385 2.751349 27 6 0 1.187966 9.325456 1.997125 28 6 0 1.313245 9.799686 0.701561 29 6 0 0.352931 10.600282 0.105804 30 6 0 -0.775604 10.932600 0.846864 31 6 0 -0.899273 10.457761 2.141295 32 1 0 4.042582 11.816641 5.974298 33 1 0 0.794626 12.524681 3.468778 34 1 0 0.904667 7.946524 5.320406 35 1 0 -2.219804 8.957035 4.135845 36 1 0 -2.757773 7.022020 8.945748 37 1 0 -1.011561 6.825593 10.485826 38 1 0 0.658243 5.825467 11.985915 39 1 0 3.170014 4.940439 8.605446 40 1 0 1.475433 5.924264 7.098186 41 1 0 1.961274 8.705427 2.430129 42 1 0 0.485434 10.953821 -0.909425 43 1 0 -1.558927 11.555881 0.432556 44 1 0 -0.946217 11.045170 4.900714 45 1 0 -0.210279 10.061428 6.177613 46 1 0 -0.494590 6.482331 3.614634 47 1 0 -2.270373 6.502882 3.599936 48 1 0 -1.365062 7.426665 2.389955 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.904194 0.000000 3 F 8.727963 5.419684 0.000000 4 O 4.649181 4.244126 4.789944 0.000000 5 N 5.471842 3.865974 5.515424 2.843522 0.000000 6 N 5.993543 5.175432 6.092506 3.092464 1.352356 7 N 7.660586 5.274597 5.430603 4.464323 2.190560 8 N 2.553183 5.243554 7.421339 2.764455 4.375500 9 N 9.348858 12.642929 13.126274 8.980372 10.105143 10 C 7.268901 5.814112 5.997065 4.048246 2.083778 11 C 6.607219 3.970121 5.092107 3.780069 1.344178 12 C 4.096429 3.020898 5.802501 2.419220 1.447661 13 C 4.035573 2.884009 4.879465 1.404470 2.488592 14 C 2.848909 2.997900 5.891242 2.441312 3.846276 15 C 3.717702 3.809013 5.631723 2.953868 5.045645 16 C 1.733261 4.215171 7.178937 2.944312 4.279953 17 C 1.718012 6.318582 9.539293 4.985341 5.939770 18 C 2.539612 6.326708 8.790607 4.078002 5.342952 19 C 8.191612 11.531811 12.233205 7.951367 9.113999 20 C 3.986077 7.607043 9.482287 4.744752 6.035527 21 C 4.704308 8.679821 10.820082 6.054526 7.004638 22 C 6.078622 9.902063 11.610769 6.935363 7.903115 23 C 6.760623 10.171889 11.196073 6.737163 7.951041 24 C 6.292518 9.279625 9.909412 5.591332 7.112070 25 C 4.975498 7.966996 8.981371 4.462903 6.105749 26 C 5.265205 2.373887 3.622781 2.358821 2.976259 27 C 6.429380 3.622426 2.346917 2.646310 3.596898 28 C 7.599741 4.074808 1.344885 4.030569 4.596183 29 C 7.843545 3.614757 2.351563 4.944225 5.069041 30 C 6.923820 2.342255 3.608203 4.795879 4.647163 31 C 5.599948 1.354618 4.065350 3.685064 3.638034 32 H 8.069462 6.888926 6.622815 4.774540 3.125372 33 H 6.765506 3.343964 4.897309 4.260231 2.133177 34 H 4.127032 4.781727 5.735799 0.974269 3.238775 35 H 2.848851 2.275521 6.230774 3.357456 4.114804 36 H 2.453899 7.229349 10.618153 6.047888 6.865036 37 H 4.432338 8.683910 11.343099 6.555845 7.251072 38 H 6.777326 10.756389 12.649874 7.952191 8.740813 39 H 7.114989 9.724792 9.754087 5.780371 7.444117 40 H 4.914962 7.361393 7.989459 3.627644 5.630094 41 H 6.571659 4.511208 2.587083 2.247754 3.718910 42 H 8.877718 4.500890 2.596523 5.987650 6.030933 43 H 7.363169 2.555097 4.506531 5.765299 5.380620 44 H 4.130828 2.333227 6.146446 3.360557 2.075373 45 H 3.541966 3.867923 6.737302 2.709390 2.045879 46 H 4.208340 4.652248 5.517036 2.615964 5.170074 47 H 3.467258 4.384643 6.609516 3.938433 5.954732 48 H 4.613208 3.474725 4.914444 3.348172 5.237589 6 7 8 9 10 6 N 0.000000 7 N 2.261260 0.000000 8 N 4.473223 6.431980 0.000000 9 N 9.129053 11.227541 7.624306 0.000000 10 C 1.320054 1.359440 5.759632 9.917604 0.000000 11 C 2.203398 1.321514 5.649926 11.283848 2.088243 12 C 2.438239 3.602035 3.345508 9.962258 3.475031 13 C 3.300562 4.376020 2.955629 9.967382 4.273126 14 C 4.630518 5.868218 2.474325 10.036630 5.726812 15 C 5.748329 6.878715 3.182318 10.375287 6.761189 16 C 4.757058 6.436823 1.302951 8.885050 6.015934 17 C 6.083820 8.071677 2.305143 7.760263 7.401902 18 C 5.280934 7.384775 1.379649 6.862053 6.588001 19 C 8.206818 10.361196 6.482059 1.159859 9.080461 20 C 5.645607 7.873065 2.463319 5.387462 6.876463 21 C 6.530623 8.781651 3.726328 4.831206 7.723556 22 C 7.238013 9.493456 4.871033 3.508698 8.325231 23 C 7.162028 9.377516 5.079539 2.595297 8.154879 24 C 6.362455 8.529608 4.247549 3.509274 7.353040 25 C 5.553204 7.738421 2.868487 4.832029 6.673445 26 C 3.993150 4.275924 4.420620 11.308304 4.589798 27 C 4.333188 4.331942 5.187476 11.482037 4.665178 28 C 5.394959 4.861548 6.538537 12.796535 5.476064 29 C 6.088795 5.318974 7.208878 13.881559 6.153519 30 C 5.852657 5.269542 6.681960 13.747386 6.096320 31 C 4.873311 4.766625 5.351280 12.526034 5.363161 32 H 2.099296 2.151366 6.393627 9.637853 1.080837 33 H 3.231557 2.148743 6.123993 12.220144 3.147829 34 H 3.266525 5.015765 1.926254 8.129281 4.389302 35 H 5.106430 6.101081 3.316518 10.930746 6.141693 36 H 6.955570 8.969509 3.347919 7.718622 8.262788 37 H 6.896047 9.101296 4.065795 5.634871 8.114167 38 H 8.056484 10.295710 5.827855 3.491309 9.113730 39 H 6.623524 8.677809 4.887667 3.492289 7.492043 40 H 5.165368 7.235859 2.525483 5.645548 6.256137 41 H 4.125988 4.411616 4.937708 10.681046 4.472420 42 H 7.024830 6.025733 8.283586 14.884052 6.961196 43 H 6.651712 5.946844 7.440756 14.657120 6.869765 44 H 3.262658 3.968833 4.036925 10.875126 4.124938 45 H 2.522405 4.196066 2.737412 9.113463 3.756034 46 H 5.645116 6.910038 3.002233 9.651632 6.643059 47 H 6.656262 7.875454 3.486578 10.576417 7.732279 48 H 6.074681 6.861050 4.184835 11.331570 6.938821 11 12 13 14 15 11 C 0.000000 12 C 2.522698 0.000000 13 C 3.346024 1.553555 0.000000 14 C 4.760565 2.549279 1.563835 0.000000 15 C 5.839144 3.921330 2.560265 1.535516 0.000000 16 C 5.443016 2.968035 2.521210 1.506479 2.487524 17 C 7.220732 4.774869 4.810216 3.917142 4.683996 18 C 6.668202 4.355217 4.256215 3.668888 4.359706 19 C 10.329861 8.891777 8.888899 8.909381 9.277212 20 C 7.372227 5.318670 5.261180 4.931396 5.495158 21 C 8.340773 6.338533 6.491847 6.137529 6.787149 22 C 9.211589 7.410111 7.553895 7.334005 7.902601 23 C 9.215073 7.603513 7.587625 7.528102 7.942631 24 C 8.348041 6.779814 6.569669 6.589202 6.879340 25 C 7.383905 5.594640 5.322127 5.229829 5.568239 26 C 3.218312 2.512413 1.526217 2.538098 3.003514 27 C 3.605728 3.567760 2.533153 3.629260 3.682325 28 C 4.237366 4.702528 3.806444 4.778964 4.684985 29 C 4.539629 5.064376 4.351023 5.133809 5.126158 30 C 4.232493 4.383411 3.849073 4.427632 4.658854 31 C 3.575546 3.107886 2.562996 3.125101 3.625062 32 H 3.131892 4.461678 5.200910 6.636370 7.615712 33 H 1.080477 2.854924 3.538878 4.813003 5.838177 34 H 4.374645 2.655272 1.924541 2.488083 3.075879 35 H 4.872819 2.750073 2.166476 1.092113 2.154497 36 H 8.144689 5.732869 5.869237 4.953814 5.683910 37 H 8.578896 6.487831 6.781069 6.303458 7.067093 38 H 10.039224 8.262400 8.510264 8.263385 8.883002 39 H 8.601654 7.243078 6.914396 7.064459 7.216425 40 H 6.851527 5.129210 4.619248 4.608397 4.789578 41 H 3.912747 3.807853 2.725411 3.871165 3.833159 42 H 5.363119 6.108954 5.433877 6.185462 6.094021 43 H 4.887320 5.066487 4.698358 5.102209 5.371886 44 H 2.733741 1.090368 2.190349 2.807938 4.226859 45 H 3.309047 1.090314 2.180515 2.761890 4.198650 46 H 6.023358 4.220511 2.781777 2.169512 1.092032 47 H 6.795329 4.715394 3.510902 2.171531 1.092349 48 H 5.800452 4.242380 2.824852 2.173978 1.092277 16 17 18 19 20 16 C 0.000000 17 C 2.431308 0.000000 18 C 2.226557 1.365993 0.000000 19 C 7.734904 6.613659 5.702199 0.000000 20 C 3.596573 2.537509 1.474677 4.227603 0.000000 21 C 4.716931 3.034770 2.503544 3.719587 1.400247 22 C 5.972916 4.411624 3.775461 2.453549 2.420879 23 C 6.316447 5.202714 4.266768 1.435439 2.792165 24 C 5.538488 4.939344 3.764799 2.453800 2.421010 25 C 4.155875 3.756631 2.486852 3.720116 1.399861 26 C 3.866638 6.243133 5.748601 10.259016 6.749665 27 C 4.882215 7.240939 6.555054 10.498600 7.364215 28 C 6.137889 8.534800 7.909090 11.834461 8.745736 29 C 6.585738 8.991412 8.551397 12.879960 9.539372 30 C 5.874189 8.214115 7.955371 12.694254 9.079988 31 C 4.527786 6.848290 6.598244 11.451496 7.747384 32 H 6.812061 8.021242 7.118924 8.895970 7.198808 33 H 5.697763 7.609083 7.193409 11.234956 8.049723 34 H 2.453044 4.195349 3.175584 7.072143 3.772419 35 H 2.120050 4.267303 4.329116 9.790073 5.699090 36 H 3.489711 1.079779 2.208778 6.611384 2.940060 37 H 4.822880 2.753558 2.729218 4.584746 2.161134 38 H 6.859519 5.077126 4.648614 2.675363 3.403675 39 H 6.179934 5.875683 4.633382 2.675763 3.403979 40 H 3.778661 4.023018 2.686506 4.593612 2.150934 41 H 4.904132 7.143543 6.283608 9.740704 6.905711 42 H 7.650928 10.059220 9.629240 13.898620 10.611274 43 H 6.517784 8.773179 8.654889 13.585991 9.854578 44 H 3.356353 5.095704 4.951268 9.788021 6.059512 45 H 2.579434 3.930830 3.508995 8.030015 4.423344 46 H 2.771829 4.805844 4.202462 8.590631 5.102945 47 H 2.697432 4.501063 4.416732 9.468529 5.611718 48 H 3.440356 5.716483 5.412524 10.249781 6.538537 21 22 23 24 25 21 C 0.000000 22 C 1.385602 0.000000 23 C 2.407635 1.399688 0.000000 24 C 2.789237 2.426707 1.399144 0.000000 25 C 2.414394 2.789160 2.407572 1.386121 0.000000 26 C 8.005947 9.042543 8.998237 7.904951 6.702755 27 C 8.679041 9.581339 9.337908 8.132122 7.056926 28 C 10.062238 10.964642 10.698432 9.472502 8.421717 29 C 10.818411 11.820501 11.681163 10.510698 9.378417 30 C 10.293839 11.396470 11.419721 10.343359 9.121457 31 C 8.937340 10.064405 10.147832 9.122102 7.867797 32 H 7.957044 8.390675 8.114921 7.366051 6.877772 33 H 9.046862 10.005224 10.067575 9.182830 8.135386 34 H 5.091806 5.978467 5.818431 4.709350 3.526959 35 H 6.793375 8.061472 8.385733 7.534705 6.162456 36 H 2.942626 4.261969 5.272390 5.281494 4.281298 37 H 1.084398 2.133404 3.385692 3.873399 3.401976 38 H 2.146852 1.083861 2.157577 3.408482 3.872996 39 H 3.873210 3.408591 2.157019 1.083981 2.147638 40 H 3.395685 3.872712 3.390753 2.142444 1.083569 41 H 8.239225 9.026596 8.651229 7.392698 6.419340 42 H 11.896414 12.887359 12.720017 11.529907 10.419551 43 H 11.021427 12.176230 12.282837 11.252814 9.998173 44 H 6.996825 8.149179 8.469545 7.717634 6.493469 45 H 5.341661 6.429129 6.724694 6.024320 4.851565 46 H 6.461679 7.448840 7.319231 6.159569 4.928080 47 H 6.817039 7.974621 8.117524 7.145049 5.828675 48 H 7.844152 8.946305 8.938164 7.824779 6.542689 26 27 28 29 30 26 C 0.000000 27 C 1.393749 0.000000 28 C 2.405791 1.385307 0.000000 29 C 2.825208 2.428900 1.384948 0.000000 30 C 2.443018 2.785968 2.380734 1.390394 0.000000 31 C 1.394883 2.378964 2.720502 2.394066 1.384311 32 H 5.559937 5.492972 6.270498 7.037916 7.091334 33 H 3.049734 3.543377 3.918169 3.899743 3.445980 34 H 3.196773 3.609143 4.993484 5.876982 5.634939 35 H 2.758441 4.040143 4.998680 5.055735 4.099508 36 H 7.296782 8.316131 9.604959 10.031204 9.209428 37 H 8.304600 9.118404 10.487221 11.129015 10.480114 38 H 10.013864 10.597474 11.981656 12.807384 12.337632 39 H 8.132028 8.174766 9.462097 10.593096 10.567378 40 H 5.898340 6.137717 7.480777 8.486375 8.320434 41 H 2.146035 1.081635 2.145995 3.402900 3.867496 42 H 3.908187 3.404872 2.147690 1.083161 2.162225 43 H 3.410124 3.868862 3.377270 2.162207 1.083386 44 H 2.752638 3.992867 4.928416 4.987672 4.059000 45 H 3.461355 4.469141 5.690060 6.121636 5.430968 46 H 3.332385 3.678409 4.770651 5.476102 5.248277 47 H 4.010175 4.742999 5.666729 5.989939 5.425509 48 H 2.668747 3.205881 3.956669 4.270912 3.875587 31 32 33 34 35 31 C 0.000000 32 H 6.400031 0.000000 33 H 2.983901 4.162712 0.000000 34 H 4.434779 5.025126 4.939652 0.000000 35 H 2.823864 7.125639 4.718036 3.490936 0.000000 36 H 7.845949 8.835311 8.537917 5.235578 5.212376 37 H 9.101454 8.414797 9.218508 5.622275 6.806259 38 H 10.990930 9.137146 10.836959 6.999186 8.928240 39 H 9.422589 7.413937 9.463010 4.995981 8.072206 40 H 7.124787 6.524836 7.563174 2.752419 5.623872 41 H 3.367021 5.154864 4.126325 3.169551 4.522630 42 H 3.386795 7.796371 4.661744 6.930396 6.063020 43 H 2.135603 7.883895 3.961872 6.556511 4.572211 44 H 2.821639 5.160994 2.696281 3.633665 2.562685 45 H 4.113837 4.605315 3.796740 2.539828 3.070292 46 H 4.258936 7.389777 6.180076 2.647912 3.061401 47 H 4.432676 8.586444 6.758216 3.889087 2.512493 48 H 3.076741 7.833391 5.640734 3.742922 2.474015 36 37 38 39 40 36 H 0.000000 37 H 2.336596 0.000000 38 H 4.726893 2.457389 0.000000 39 H 6.291855 4.957339 4.303468 0.000000 40 H 4.747482 4.298097 4.956556 2.472114 0.000000 41 H 8.219280 8.790096 10.065043 7.332853 5.455426 42 H 11.095129 12.212085 13.878749 11.571538 9.507806 43 H 9.719443 11.124005 13.085625 11.529227 9.238673 44 H 5.985797 7.000184 8.945371 8.242338 6.075932 45 H 4.836352 5.447328 7.241137 6.598885 4.561272 46 H 5.816703 6.899157 8.475779 6.380827 4.040738 47 H 5.393030 7.007441 8.908441 7.556068 5.157869 48 H 6.714299 8.125847 9.936803 8.085825 5.700269 41 42 43 44 45 41 H 0.000000 42 H 4.287890 0.000000 43 H 4.950474 2.518492 0.000000 44 H 4.475678 5.984621 4.538797 0.000000 45 H 4.538504 7.176802 6.087522 1.771955 0.000000 46 H 3.518022 6.435975 6.082708 4.762086 4.411307 47 H 4.911872 6.909390 6.005935 4.906913 4.853005 48 H 3.563896 5.172144 4.573775 4.424130 4.756244 46 47 48 46 H 0.000000 47 H 1.775962 0.000000 48 H 1.774634 1.771163 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2319128 0.0729732 0.0655469 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.4773549516 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4348987067 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-13308.chk" B after Tr= 0.000005 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 5.77D-15 for 3661. Iteration 1 A*A^-1 deviation from orthogonality is 2.35D-15 for 3437 1028. Iteration 1 A^-1*A deviation from unit magnitude is 6.00D-15 for 3661. Iteration 1 A^-1*A deviation from orthogonality is 2.72D-15 for 3663 3567. Error on total polarization charges = 0.01037 SCF Done: E(RwB97XD) = -1794.99735037 A.U. after 3 cycles NFock= 3 Conv=0.69D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000346 0.000001682 0.000001765 2 9 0.000000225 0.000001487 0.000001433 3 9 -0.000001891 -0.000000543 -0.000000584 4 8 -0.000000031 -0.000000453 0.000000012 5 7 0.000000459 -0.000001657 -0.000000568 6 7 0.000001864 -0.000000711 0.000000080 7 7 0.000001850 -0.000002258 -0.000000435 8 7 0.000000421 -0.000000235 0.000001317 9 7 -0.000000146 -0.000003595 -0.000002403 10 6 0.000002720 -0.000001347 -0.000000772 11 6 0.000001944 0.000000450 0.000000709 12 6 0.000002157 0.000000073 0.000000015 13 6 0.000000322 0.000000942 0.000000241 14 6 -0.000000870 0.000002272 -0.000000312 15 6 -0.000002477 0.000001107 0.000000294 16 6 -0.000000754 0.000001287 -0.000000068 17 6 0.000000138 0.000001469 0.000000819 18 6 -0.000000840 0.000000240 0.000000198 19 6 -0.000000106 -0.000000840 -0.000001472 20 6 -0.000000067 -0.000000107 -0.000001023 21 6 0.000000539 -0.000001278 0.000001450 22 6 -0.000000103 -0.000000290 -0.000001215 23 6 0.000000239 -0.000002973 -0.000002030 24 6 -0.000001283 -0.000002129 -0.000000334 25 6 0.000000453 -0.000000468 -0.000000938 26 6 -0.000000028 0.000001620 0.000000218 27 6 -0.000001289 -0.000000311 0.000000640 28 6 -0.000000318 -0.000000272 -0.000000961 29 6 -0.000000977 0.000001324 0.000000040 30 6 -0.000000898 0.000000741 0.000001710 31 6 0.000000500 0.000000998 -0.000000125 32 1 0.000002257 -0.000002488 -0.000001135 33 1 0.000001665 0.000000159 0.000000443 34 1 0.000000127 -0.000000421 -0.000000487 35 1 -0.000000538 0.000001709 0.000001293 36 1 0.000000594 0.000001624 0.000000950 37 1 0.000001106 0.000000163 0.000000495 38 1 0.000000659 -0.000001099 -0.000000279 39 1 -0.000000761 -0.000002381 -0.000001860 40 1 -0.000000976 -0.000001070 -0.000000725 41 1 -0.000001173 -0.000000447 -0.000000565 42 1 -0.000000888 0.000000847 0.000000156 43 1 -0.000000069 0.000001976 0.000001236 44 1 0.000001230 0.000000791 0.000000557 45 1 0.000000918 0.000000353 0.000000742 46 1 -0.000001801 0.000000784 0.000000323 47 1 -0.000001820 0.000001952 0.000000614 48 1 -0.000001938 0.000001323 0.000000539 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003595 RMS 0.000001195 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000001353 RMS 0.000000351 Search for a local minimum. Step number 216 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 DE= 1.84D-10 DEPred=-5.76D-12 R=-3.19D+01 Trust test=-3.19D+01 RLast= 9.24D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 0 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 0 -1 ITU= -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 ITU= 0 0 0 -1 0 0 -1 -1 0 0 0 -1 0 0 0 -1 0 0 -1 0 ITU= 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 0 0 -1 -1 0 -1 0 ITU= -1 0 0 -1 0 -1 0 -1 -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 Eigenvalues --- 0.00200 0.00309 0.00343 0.00540 0.00730 Eigenvalues --- 0.00788 0.00924 0.01083 0.01346 0.01509 Eigenvalues --- 0.01538 0.01661 0.01712 0.01780 0.01867 Eigenvalues --- 0.01962 0.01991 0.02056 0.02104 0.02170 Eigenvalues --- 0.02181 0.02230 0.02264 0.02323 0.02341 Eigenvalues --- 0.02416 0.02545 0.02582 0.02707 0.02855 Eigenvalues --- 0.03106 0.03407 0.04056 0.04318 0.04442 Eigenvalues --- 0.04661 0.04806 0.05133 0.05192 0.05409 Eigenvalues --- 0.05484 0.05715 0.06141 0.06760 0.06891 Eigenvalues --- 0.07362 0.08159 0.08553 0.08805 0.10221 Eigenvalues --- 0.10834 0.12273 0.12947 0.13377 0.13771 Eigenvalues --- 0.14059 0.14462 0.14606 0.14926 0.15162 Eigenvalues --- 0.15409 0.15825 0.15915 0.15961 0.16381 Eigenvalues --- 0.16774 0.18047 0.18781 0.19177 0.19446 Eigenvalues --- 0.19831 0.20710 0.21000 0.21560 0.21841 Eigenvalues --- 0.22110 0.22336 0.22710 0.23102 0.23421 Eigenvalues --- 0.24209 0.24477 0.25084 0.25862 0.26521 Eigenvalues --- 0.27334 0.27528 0.29001 0.29596 0.30821 Eigenvalues --- 0.31149 0.32131 0.32446 0.33012 0.33631 Eigenvalues --- 0.34042 0.34097 0.34378 0.34614 0.34788 Eigenvalues --- 0.35127 0.35338 0.35392 0.35478 0.35593 Eigenvalues --- 0.35720 0.35816 0.36092 0.36197 0.36697 Eigenvalues --- 0.37161 0.37671 0.37839 0.39358 0.39583 Eigenvalues --- 0.40205 0.41738 0.42134 0.43072 0.44070 Eigenvalues --- 0.45287 0.45892 0.46229 0.46465 0.46972 Eigenvalues --- 0.48230 0.48757 0.49404 0.49523 0.50387 Eigenvalues --- 0.51156 0.52836 0.53030 0.54613 0.58324 Eigenvalues --- 0.60134 0.65117 1.26619 En-DIIS/RFO-DIIS IScMMF= 0 using points: 216 215 214 213 212 RFO step: Lambda=-7.11408740D-11. DidBck=T Rises=F RFO-DIIS coefs: 0.03755 0.65693 0.04088 0.00770 0.25695 Iteration 1 RMS(Cart)= 0.00001424 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27539 0.00000 0.00000 0.00000 0.00000 3.27539 R2 3.24657 0.00000 0.00000 0.00000 0.00000 3.24657 R3 2.55986 0.00000 0.00000 0.00000 0.00000 2.55986 R4 2.54146 0.00000 0.00000 0.00000 0.00000 2.54146 R5 2.65406 0.00000 0.00000 0.00000 0.00000 2.65406 R6 1.84110 0.00000 0.00000 0.00000 0.00000 1.84110 R7 2.55558 0.00000 0.00000 0.00000 0.00000 2.55558 R8 2.54013 0.00000 0.00000 0.00000 0.00000 2.54013 R9 2.73568 0.00000 0.00000 0.00000 0.00000 2.73568 R10 2.49454 0.00000 0.00000 0.00000 0.00000 2.49454 R11 2.56897 0.00000 0.00000 0.00000 0.00000 2.56897 R12 2.49730 0.00000 0.00000 0.00000 0.00000 2.49730 R13 2.46222 0.00000 0.00000 0.00000 0.00000 2.46222 R14 2.60716 0.00000 0.00000 0.00000 0.00000 2.60716 R15 2.19182 0.00000 0.00000 0.00000 0.00000 2.19181 R16 2.04249 0.00000 0.00000 0.00000 0.00000 2.04249 R17 2.04181 0.00000 0.00000 0.00000 0.00000 2.04181 R18 2.93579 0.00000 0.00000 0.00000 0.00000 2.93579 R19 2.06050 0.00000 0.00000 0.00000 0.00000 2.06050 R20 2.06039 0.00000 0.00000 0.00000 0.00000 2.06040 R21 2.95522 0.00000 0.00000 0.00000 0.00000 2.95522 R22 2.88413 0.00000 0.00000 0.00000 0.00000 2.88413 R23 2.90170 0.00000 0.00000 0.00000 0.00000 2.90171 R24 2.84683 0.00000 0.00000 0.00000 0.00000 2.84683 R25 2.06379 0.00000 0.00000 0.00000 0.00000 2.06379 R26 2.06364 0.00000 0.00000 0.00000 0.00000 2.06364 R27 2.06424 0.00000 0.00000 0.00000 0.00000 2.06424 R28 2.06410 0.00000 0.00000 0.00000 0.00000 2.06410 R29 2.58135 0.00000 0.00000 0.00000 0.00000 2.58135 R30 2.04049 0.00000 0.00000 0.00000 0.00000 2.04049 R31 2.78674 0.00000 0.00000 0.00000 0.00000 2.78674 R32 2.71259 0.00000 0.00000 0.00000 0.00000 2.71258 R33 2.64608 0.00000 0.00000 0.00000 0.00000 2.64609 R34 2.64535 0.00000 0.00000 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3.10872 D107 -3.13279 0.00000 -0.00001 0.00000 0.00000 -3.13280 D108 -0.00193 0.00000 0.00000 0.00000 -0.00001 -0.00194 D109 3.13917 0.00000 0.00000 0.00000 0.00000 3.13917 D110 -0.00043 0.00000 0.00000 0.00000 0.00000 -0.00043 D111 0.00235 0.00000 0.00000 0.00000 0.00000 0.00235 D112 -3.13725 0.00000 0.00000 0.00000 0.00000 -3.13725 D113 -3.14042 0.00000 -0.00001 0.00000 -0.00001 -3.14042 D114 0.00063 0.00000 0.00000 0.00000 0.00000 0.00062 D115 -0.00082 0.00000 -0.00001 0.00000 -0.00001 -0.00083 D116 3.14022 0.00000 0.00000 0.00000 0.00000 3.14022 D117 0.00068 0.00000 0.00000 0.00000 0.00000 0.00069 D118 3.14116 0.00000 0.00000 0.00000 0.00000 3.14116 D119 -3.14036 0.00000 0.00000 0.00000 0.00000 -3.14035 D120 0.00012 0.00000 0.00000 0.00000 0.00000 0.00012 D121 3.13176 0.00000 0.00000 0.00000 0.00000 3.13176 D122 0.00071 0.00000 0.00000 0.00000 0.00000 0.00071 D123 -0.00874 0.00000 0.00001 0.00000 0.00000 -0.00873 D124 -3.13979 0.00000 0.00000 0.00000 0.00001 -3.13978 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000055 0.000006 NO RMS Displacement 0.000014 0.000004 NO Predicted change in Energy=-1.117711D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992906 7.927687 6.677245 2 9 0 -2.007024 10.812340 2.835653 3 9 0 2.412033 9.469448 -0.000110 4 8 0 1.072981 8.393434 4.471212 5 7 0 1.117254 11.169697 5.084436 6 7 0 2.151765 10.906548 5.914743 7 7 0 2.699662 12.550842 4.462365 8 7 0 -0.511388 7.358185 6.486226 9 7 0 3.789810 4.281899 11.978587 10 6 0 3.071515 11.759318 5.503177 11 6 0 1.464076 12.145307 4.227282 12 6 0 -0.104887 10.396144 5.145312 13 6 0 -0.064487 9.169025 4.193431 14 6 0 -1.365203 8.319449 4.372162 15 6 0 -1.373771 7.104248 3.433534 16 6 0 -1.499388 7.859310 5.800360 17 6 0 -2.209266 7.235654 8.040537 18 6 0 -0.890950 7.007098 7.765328 19 6 0 2.997863 4.744251 11.268430 20 6 0 0.109684 6.428973 8.681393 21 6 0 -0.108393 6.398450 10.064219 22 6 0 0.832830 5.843609 10.916358 23 6 0 2.017519 5.316175 10.389618 24 6 0 2.251286 5.348926 9.010531 25 6 0 1.300601 5.902595 8.167335 26 6 0 0.062454 9.652386 2.751354 27 6 0 1.187979 9.325461 1.997134 28 6 0 1.313256 9.799683 0.701566 29 6 0 0.352937 10.600269 0.105804 30 6 0 -0.775603 10.932579 0.846859 31 6 0 -0.899270 10.457747 2.141291 32 1 0 4.042592 11.816644 5.974274 33 1 0 0.794609 12.524704 3.468794 34 1 0 0.904676 7.946528 5.320416 35 1 0 -2.219801 8.957043 4.135849 36 1 0 -2.757783 7.022034 8.945754 37 1 0 -1.011569 6.825570 10.485835 38 1 0 0.658245 5.825451 11.985912 39 1 0 3.170005 4.940435 8.605430 40 1 0 1.475419 5.924266 7.098182 41 1 0 1.961291 8.705441 2.430144 42 1 0 0.485441 10.953805 -0.909427 43 1 0 -1.558930 11.555852 0.432547 44 1 0 -0.946214 11.045173 4.900703 45 1 0 -0.210286 10.061442 6.177616 46 1 0 -0.494595 6.482332 3.614654 47 1 0 -2.270376 6.502890 3.599943 48 1 0 -1.365055 7.426661 2.389961 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.904184 0.000000 3 F 8.727969 5.419683 0.000000 4 O 4.649187 4.244124 4.789946 0.000000 5 N 5.471844 3.865985 5.515424 2.843526 0.000000 6 N 5.993551 5.175441 6.092494 3.092458 1.352357 7 N 7.660587 5.274607 5.430598 4.464327 2.190560 8 N 2.553184 5.243548 7.421346 2.764462 4.375513 9 N 9.348862 12.642910 13.126237 8.980342 10.105129 10 C 7.268908 5.814121 5.997048 4.048242 2.083779 11 C 6.607218 3.970134 5.092120 3.780080 1.344178 12 C 4.096432 3.020905 5.802500 2.419221 1.447659 13 C 4.035578 2.884007 4.879466 1.404470 2.488591 14 C 2.848912 2.997883 5.891245 2.441316 3.846275 15 C 3.717702 3.808991 5.631730 2.953875 5.045647 16 C 1.733262 4.215159 7.178941 2.944318 4.279956 17 C 1.718012 6.318576 9.539299 4.985347 5.939777 18 C 2.539611 6.326704 8.790613 4.078008 5.342966 19 C 8.191615 11.531796 12.233179 7.951344 9.113991 20 C 3.986078 7.607039 9.482288 4.744752 6.035541 21 C 4.704314 8.679827 10.820087 6.054530 7.004659 22 C 6.078628 9.902063 11.610764 6.935358 7.903127 23 C 6.760626 10.171881 11.196059 6.737151 7.951047 24 C 6.292517 9.279612 9.909398 5.591319 7.112075 25 C 4.975496 7.966983 8.981363 4.462893 6.105755 26 C 5.265210 2.373886 3.622780 2.358821 2.976257 27 C 6.429386 3.622425 2.346917 2.646311 3.596894 28 C 7.599746 4.074808 1.344884 4.030571 4.596185 29 C 7.843545 3.614757 2.351563 4.944227 5.069044 30 C 6.923815 2.342254 3.608203 4.795879 4.647170 31 C 5.599945 1.354619 4.065349 3.685064 3.638041 32 H 8.069472 6.888934 6.622787 4.774531 3.125373 33 H 6.765500 3.343981 4.897341 4.260250 2.133177 34 H 4.127043 4.781727 5.735800 0.974268 3.238779 35 H 2.848852 2.275502 6.230778 3.357461 4.114801 36 H 2.453900 7.229343 10.618159 6.047894 6.865041 37 H 4.432349 8.683925 11.343111 6.555855 7.251099 38 H 6.777333 10.756392 12.649870 7.952186 8.740825 39 H 7.114987 9.724773 9.754065 5.780352 7.444118 40 H 4.914957 7.361374 7.989449 3.627632 5.630097 41 H 6.571669 4.511206 2.587084 2.247755 3.718901 42 H 8.877718 4.500891 2.596523 5.987652 6.030937 43 H 7.363160 2.555096 4.506531 5.765298 5.380627 44 H 4.130831 2.333229 6.146437 3.360555 2.075370 45 H 3.541964 3.867923 6.737307 2.709398 2.045882 46 H 4.208334 4.652230 5.517051 2.615970 5.170077 47 H 3.467258 4.384616 6.609524 3.938440 5.954733 48 H 4.613212 3.474707 4.914449 3.348175 5.237592 6 7 8 9 10 6 N 0.000000 7 N 2.261260 0.000000 8 N 4.473238 6.431994 0.000000 9 N 9.129040 11.227530 7.624295 0.000000 10 C 1.320054 1.359440 5.759649 9.917594 0.000000 11 C 2.203398 1.321513 5.649940 11.283836 2.088243 12 C 2.438240 3.602033 3.345518 9.962244 3.475031 13 C 3.300556 4.376018 2.955634 9.967359 4.273120 14 C 4.630518 5.868215 2.474327 10.036616 5.726810 15 C 5.748329 6.878717 3.182313 10.375266 6.761188 16 C 4.757065 6.436826 1.302951 8.885042 6.015940 17 C 6.083836 8.071686 2.305143 7.760272 7.401917 18 C 5.280955 7.384792 1.379648 6.862053 6.588023 19 C 8.206812 10.361193 6.482050 1.159858 9.080459 20 C 5.645629 7.873085 2.463316 5.387461 6.876487 21 C 6.530652 8.781679 3.726329 4.831208 7.723589 22 C 7.238031 9.493475 4.871030 3.508703 8.325254 23 C 7.162039 9.377530 5.079532 2.595296 8.154894 24 C 6.362466 8.529622 4.247541 3.509267 7.353055 25 C 5.553215 7.738434 2.868480 4.832024 6.673460 26 C 3.993140 4.275917 4.420625 11.308277 4.589786 27 C 4.333172 4.331932 5.187482 11.482005 4.665159 28 C 5.394948 4.861544 6.538542 12.796502 5.476050 29 C 6.088790 5.318974 7.208881 13.881530 6.153511 30 C 5.852658 5.269547 6.681958 13.747360 6.096320 31 C 4.873312 4.766628 5.351280 12.526011 5.363161 32 H 2.099296 2.151366 6.393644 9.637844 1.080837 33 H 3.231558 2.148742 6.124006 12.220132 3.147829 34 H 3.266523 5.015769 1.926265 8.129253 4.389301 35 H 5.106430 6.101076 3.316518 10.930733 6.141690 36 H 6.955584 8.969516 3.347919 7.718639 8.262803 37 H 6.896082 9.101328 4.065800 5.634874 8.114205 38 H 8.056504 10.295729 5.827853 3.491318 9.113754 39 H 6.623528 8.677817 4.887658 3.492279 7.492052 40 H 5.165376 7.235870 2.525474 5.645541 6.256148 41 H 4.125964 4.411601 4.937717 10.681010 4.472392 42 H 7.024825 6.025733 8.283588 14.884021 6.961187 43 H 6.651716 5.946852 7.440752 14.657096 6.869768 44 H 3.262663 3.968828 4.036934 10.875120 4.124939 45 H 2.522418 4.196070 2.737426 9.113460 3.756044 46 H 5.645114 6.910044 3.002221 9.651601 6.643059 47 H 6.656263 7.875455 3.486574 10.576404 7.732279 48 H 6.074679 6.861051 4.184832 11.331544 6.938817 11 12 13 14 15 11 C 0.000000 12 C 2.522696 0.000000 13 C 3.346028 1.553554 0.000000 14 C 4.760567 2.549277 1.563837 0.000000 15 C 5.839151 3.921330 2.560268 1.535517 0.000000 16 C 5.443020 2.968038 2.521213 1.506480 2.487521 17 C 7.220737 4.774876 4.810221 3.917145 4.683994 18 C 6.668216 4.355228 4.256220 3.668890 4.359701 19 C 10.329855 8.891768 8.888882 8.909371 9.277196 20 C 7.372243 5.318680 5.261181 4.931396 5.495149 21 C 8.340795 6.338551 6.491854 6.137534 6.787144 22 C 9.211602 7.410119 7.553894 7.334005 7.902592 23 C 9.215082 7.603515 7.587617 7.528096 7.942616 24 C 8.348051 6.779814 6.569658 6.589193 6.879323 25 C 7.383915 5.594641 5.322118 5.229821 5.568224 26 C 3.218316 2.512411 1.526217 2.538099 3.003518 27 C 3.605734 3.567757 2.533153 3.629264 3.682335 28 C 4.237378 4.702529 3.806446 4.778966 4.684990 29 C 4.539642 5.064377 4.351023 5.133806 5.126156 30 C 4.232508 4.383414 3.849072 4.427622 4.658842 31 C 3.575559 3.107890 2.562996 3.125091 3.625051 32 H 3.131892 4.461679 5.200902 6.636367 7.615709 33 H 1.080477 2.854921 3.538888 4.813007 5.838190 34 H 4.374656 2.655277 1.924544 2.488092 3.075887 35 H 4.872816 2.750071 2.166480 1.092112 2.154499 36 H 8.144692 5.732874 5.869241 4.953817 5.683909 37 H 8.578922 6.487855 6.781084 6.303470 7.067093 38 H 10.039238 8.262410 8.510264 8.263386 8.882994 39 H 8.601660 7.243072 6.914379 7.064446 7.216405 40 H 6.851536 5.129207 4.619236 4.608385 4.789560 41 H 3.912749 3.807847 2.725411 3.871174 3.833178 42 H 5.363132 6.108955 5.433877 6.185459 6.094019 43 H 4.887334 5.066489 4.698357 5.102196 5.371870 44 H 2.733732 1.090368 2.190344 2.807931 4.226852 45 H 3.309046 1.090315 2.180517 2.761889 4.198652 46 H 6.023370 4.220510 2.781779 2.169510 1.092032 47 H 6.795334 4.715393 3.510905 2.171532 1.092348 48 H 5.800461 4.242383 2.824857 2.173981 1.092277 16 17 18 19 20 16 C 0.000000 17 C 2.431310 0.000000 18 C 2.226558 1.365993 0.000000 19 C 7.734898 6.613666 5.702198 0.000000 20 C 3.596572 2.537511 1.474677 4.227602 0.000000 21 C 4.716935 3.034777 2.503547 3.719586 1.400249 22 C 5.972916 4.411631 3.775462 2.453550 2.420879 23 C 6.316444 5.202720 4.266768 1.435438 2.792165 24 C 5.538482 4.939348 3.764799 2.453797 2.421010 25 C 4.155869 3.756633 2.486852 3.720114 1.399861 26 C 3.866641 6.243137 5.748605 10.258996 6.749666 27 C 4.882219 7.240945 6.555060 10.498576 7.364216 28 C 6.137892 8.534806 7.909095 11.834438 8.745737 29 C 6.585737 8.991413 8.551400 12.879938 9.539372 30 C 5.874182 8.214113 7.955370 12.694235 9.079985 31 C 4.527781 6.848290 6.598245 11.451478 7.747383 32 H 6.812068 8.021261 7.118948 8.895970 7.198837 33 H 5.697765 7.609083 7.193420 11.234950 8.049736 34 H 2.453054 4.195359 3.175593 7.072120 3.772420 35 H 2.120049 4.267303 4.329116 9.790064 5.699089 36 H 3.489713 1.079779 2.208777 6.611398 2.940064 37 H 4.822890 2.753567 2.729224 4.584745 2.161136 38 H 6.859521 5.077133 4.648616 2.675366 3.403675 39 H 6.179926 5.875687 4.633381 2.675760 3.403980 40 H 3.778652 4.023018 2.686505 4.593609 2.150935 41 H 4.904140 7.143552 6.283616 9.740678 6.905713 42 H 7.650927 10.059222 9.629243 13.898598 10.611274 43 H 6.517775 8.773173 8.654885 13.585972 9.854574 44 H 3.356353 5.095713 4.951280 9.788019 6.059525 45 H 2.579436 3.930836 3.509009 8.030015 4.423360 46 H 2.771820 4.805834 4.202448 8.590604 5.102926 47 H 2.697430 4.501061 4.416726 9.468519 5.611710 48 H 3.440356 5.716483 5.412520 10.249760 6.538528 21 22 23 24 25 21 C 0.000000 22 C 1.385601 0.000000 23 C 2.407635 1.399689 0.000000 24 C 2.789237 2.426707 1.399143 0.000000 25 C 2.414395 2.789160 2.407571 1.386121 0.000000 26 C 8.005953 9.042541 8.998227 7.904938 6.702745 27 C 8.679046 9.581335 9.337895 8.132108 7.056917 28 C 10.062244 10.964639 10.698420 9.472488 8.421708 29 C 10.818417 11.820499 11.681152 10.510685 9.378406 30 C 10.293844 11.396468 11.419710 10.343344 9.121444 31 C 8.937347 10.064404 10.147823 9.122089 7.867785 32 H 7.957082 8.390703 8.114941 7.366070 6.877790 33 H 9.046880 10.005234 10.067582 9.182839 8.135394 34 H 5.091810 5.978461 5.818418 4.709336 3.526949 35 H 6.793380 8.061472 8.385728 7.534697 6.162448 36 H 2.942633 4.261979 5.272401 5.281502 4.281304 37 H 1.084398 2.133402 3.385691 3.873400 3.401978 38 H 2.146850 1.083862 2.157578 3.408482 3.872996 39 H 3.873211 3.408591 2.157019 1.083981 2.147638 40 H 3.395687 3.872712 3.390752 2.142444 1.083569 41 H 8.239230 9.026590 8.651214 7.392684 6.419332 42 H 11.896420 12.887357 12.720006 11.529893 10.419540 43 H 11.021432 12.176228 12.282826 11.252799 9.998159 44 H 6.996848 8.149195 8.469552 7.717637 6.493471 45 H 5.341683 6.429144 6.724704 6.024330 4.851574 46 H 6.461663 7.448819 7.319206 6.159542 4.928056 47 H 6.817033 7.974614 8.117513 7.145035 5.828662 48 H 7.844148 8.946295 8.938146 7.824758 6.542671 26 27 28 29 30 26 C 0.000000 27 C 1.393748 0.000000 28 C 2.405792 1.385308 0.000000 29 C 2.825208 2.428901 1.384949 0.000000 30 C 2.443018 2.785968 2.380735 1.390395 0.000000 31 C 1.394882 2.378963 2.720502 2.394065 1.384310 32 H 5.559920 5.492945 6.270475 7.037902 7.091329 33 H 3.049751 3.543400 3.918200 3.899773 3.446008 34 H 3.196774 3.609144 4.993485 5.876984 5.634940 35 H 2.758445 4.040149 4.998684 5.055734 4.099501 36 H 7.296786 8.316137 9.604964 10.031205 9.209425 37 H 8.304614 9.118416 10.487235 11.129029 10.480127 38 H 10.013864 10.597470 11.981654 12.807384 12.337633 39 H 8.132009 8.174745 9.462076 10.593075 10.567357 40 H 5.898327 6.137706 7.480765 8.486361 8.320417 41 H 2.146034 1.081634 2.145996 3.402901 3.867496 42 H 3.908187 3.404873 2.147690 1.083161 2.162227 43 H 3.410123 3.868862 3.377271 2.162207 1.083386 44 H 2.752629 3.992856 4.928408 4.987664 4.058994 45 H 3.461355 4.469143 5.690064 6.121638 5.430969 46 H 3.332391 3.678424 4.770662 5.476106 5.248271 47 H 4.010179 4.743008 5.666733 5.989934 5.425493 48 H 2.668753 3.205891 3.956673 4.270909 3.875575 31 32 33 34 35 31 C 0.000000 32 H 6.400028 0.000000 33 H 2.983925 4.162711 0.000000 34 H 4.434780 5.025121 4.939667 0.000000 35 H 2.823858 7.125636 4.718034 3.490945 0.000000 36 H 7.845948 8.835331 8.537913 5.235587 5.212377 37 H 9.101469 8.414840 9.218529 5.622286 6.806271 38 H 10.990932 9.137176 10.836969 6.999181 8.928243 39 H 9.422570 7.413949 9.463016 4.995962 8.072193 40 H 7.124771 6.524849 7.563183 2.752407 5.623860 41 H 3.367020 5.154828 4.126343 3.169551 4.522640 42 H 3.386795 7.796355 4.661774 6.930398 6.063019 43 H 2.135602 7.883895 3.961896 6.556511 4.572199 44 H 2.821635 5.160998 2.696264 3.633669 2.562676 45 H 4.113839 4.605329 3.796734 2.539841 3.070286 46 H 4.258929 7.389773 6.180095 2.647915 3.061401 47 H 4.432662 8.586442 6.758224 3.889097 2.512493 48 H 3.076731 7.833383 5.640752 3.742927 2.474022 36 37 38 39 40 36 H 0.000000 37 H 2.336603 0.000000 38 H 4.726904 2.457386 0.000000 39 H 6.291863 4.957340 4.303470 0.000000 40 H 4.747485 4.298099 4.956556 2.472113 0.000000 41 H 8.219288 8.790107 10.065038 7.332832 5.455418 42 H 11.095130 12.212099 13.878748 11.571517 9.507792 43 H 9.719437 11.124018 13.085626 11.529206 9.238654 44 H 5.985806 7.000216 8.945389 8.242335 6.075928 45 H 4.836355 5.447355 7.241152 6.598891 4.561279 46 H 5.816694 6.899146 8.475760 6.380798 4.040713 47 H 5.393029 7.007441 8.908435 7.556051 5.157854 48 H 6.714300 8.125850 9.936795 8.085798 5.700247 41 42 43 44 45 41 H 0.000000 42 H 4.287891 0.000000 43 H 4.950474 2.518493 0.000000 44 H 4.475666 5.984613 4.538792 0.000000 45 H 4.538505 7.176805 6.087521 1.771954 0.000000 46 H 3.518046 6.435980 6.082698 4.762079 4.411307 47 H 4.911891 6.909385 6.005913 4.906905 4.853005 48 H 3.563913 5.172141 4.573760 4.424125 4.756247 46 47 48 46 H 0.000000 47 H 1.775962 0.000000 48 H 1.774635 1.771162 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2319119 0.0729733 0.0655470 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.4769226903 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4344664697 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-13308.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 6.66D-15 for 3673. Iteration 1 A*A^-1 deviation from orthogonality is 2.23D-15 for 2266 859. Iteration 1 A^-1*A deviation from unit magnitude is 6.66D-15 for 3673. Iteration 1 A^-1*A deviation from orthogonality is 2.88D-15 for 2932 913. Error on total polarization charges = 0.01037 SCF Done: E(RwB97XD) = -1794.99735037 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 -0.000000017 0.000001911 0.000001258 2 9 0.000000398 0.000001854 0.000001260 3 9 -0.000001497 -0.000000571 -0.000000757 4 8 -0.000000426 -0.000000310 -0.000000491 5 7 0.000001650 -0.000000514 0.000000113 6 7 0.000001649 -0.000001088 -0.000000442 7 7 0.000002422 -0.000001261 -0.000000371 8 7 -0.000000352 0.000000463 0.000000271 9 7 -0.000000252 -0.000003080 -0.000001887 10 6 0.000001984 -0.000001727 -0.000000472 11 6 0.000001573 -0.000000765 0.000000025 12 6 0.000000937 0.000000365 0.000000399 13 6 -0.000000114 0.000000422 0.000000310 14 6 -0.000000528 0.000001327 0.000000605 15 6 -0.000001719 0.000001369 0.000000460 16 6 -0.000000190 0.000000931 0.000000719 17 6 0.000000280 0.000001196 0.000000759 18 6 0.000000087 0.000000499 0.000000283 19 6 0.000000093 -0.000002628 -0.000001646 20 6 -0.000000137 -0.000000315 -0.000000130 21 6 0.000000514 -0.000000233 -0.000000375 22 6 0.000000570 -0.000001193 -0.000000534 23 6 -0.000000208 -0.000001635 -0.000001040 24 6 -0.000000615 -0.000001624 -0.000001372 25 6 -0.000000615 -0.000001079 -0.000000722 26 6 -0.000000446 0.000000490 0.000000356 27 6 -0.000000864 -0.000000126 -0.000000279 28 6 -0.000001168 0.000000115 -0.000000117 29 6 -0.000000823 0.000000726 0.000000260 30 6 -0.000000240 0.000001422 0.000000719 31 6 -0.000000012 0.000001276 0.000000824 32 1 0.000002264 -0.000002384 -0.000001007 33 1 0.000001748 -0.000000003 0.000000318 34 1 -0.000000495 -0.000000369 -0.000000239 35 1 -0.000000242 0.000001797 0.000001045 36 1 0.000000413 0.000001472 0.000001030 37 1 0.000000922 0.000000144 0.000000321 38 1 0.000000887 -0.000001112 -0.000000506 39 1 -0.000000994 -0.000002255 -0.000001639 40 1 -0.000000969 -0.000000960 -0.000000791 41 1 -0.000001115 -0.000000649 -0.000000639 42 1 -0.000001014 0.000000804 0.000000309 43 1 -0.000000076 0.000001950 0.000001204 44 1 0.000001373 0.000000873 0.000000897 45 1 0.000001289 0.000000289 0.000000386 46 1 -0.000002003 0.000000779 0.000000029 47 1 -0.000002014 0.000001897 0.000000738 48 1 -0.000001910 0.000001507 0.000000558 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003080 RMS 0.000001081 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000000351 RMS 0.000000074 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= -2.97D-10 DEPred=-1.12D-10 R= 2.66D+00 Trust test= 2.66D+00 RLast= 8.43D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 0 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 0 ITU= -1 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 -1 0 -1 0 ITU= -1 0 0 0 -1 0 0 -1 -1 0 0 0 -1 0 0 0 -1 0 0 -1 ITU= 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 0 0 -1 -1 0 -1 ITU= 0 -1 0 0 -1 0 -1 0 -1 -1 -1 0 0 -1 -1 0 0 -1 0 -1 Eigenvalues --- 0.00000 0.00141 0.00158 0.00227 0.00359 Eigenvalues --- 0.00475 0.00764 0.00896 0.00994 0.01205 Eigenvalues --- 0.01329 0.01536 0.01616 0.01781 0.01862 Eigenvalues --- 0.01893 0.01944 0.01978 0.02059 0.02114 Eigenvalues --- 0.02129 0.02186 0.02225 0.02246 0.02287 Eigenvalues --- 0.02318 0.02382 0.02501 0.02552 0.02909 Eigenvalues --- 0.03112 0.03151 0.03564 0.03790 0.03953 Eigenvalues --- 0.04199 0.04466 0.04844 0.04986 0.05130 Eigenvalues --- 0.05353 0.05773 0.05861 0.06191 0.06514 Eigenvalues --- 0.07178 0.08215 0.08573 0.08829 0.09558 Eigenvalues --- 0.11359 0.11980 0.12785 0.13031 0.13466 Eigenvalues --- 0.13904 0.13930 0.14346 0.14782 0.15030 Eigenvalues --- 0.15347 0.15499 0.15883 0.15964 0.16216 Eigenvalues --- 0.16587 0.17353 0.17971 0.19156 0.19508 Eigenvalues --- 0.19856 0.20239 0.20903 0.21357 0.21669 Eigenvalues --- 0.21778 0.22239 0.22438 0.23466 0.23648 Eigenvalues --- 0.24011 0.24285 0.24367 0.25273 0.26957 Eigenvalues --- 0.27330 0.28101 0.28219 0.29228 0.29465 Eigenvalues --- 0.30012 0.31600 0.31782 0.32634 0.33244 Eigenvalues --- 0.33631 0.33690 0.33901 0.34244 0.34688 Eigenvalues --- 0.34719 0.35205 0.35411 0.35494 0.35583 Eigenvalues --- 0.35640 0.35827 0.36019 0.36209 0.36446 Eigenvalues --- 0.37122 0.37636 0.37642 0.38379 0.38805 Eigenvalues --- 0.40026 0.41033 0.42127 0.42279 0.43671 Eigenvalues --- 0.44517 0.45607 0.46222 0.46792 0.47465 Eigenvalues --- 0.47901 0.48162 0.49481 0.50145 0.50932 Eigenvalues --- 0.51192 0.52767 0.53427 0.56561 0.58347 Eigenvalues --- 0.64192 0.66580 1.26114 Eigenvalue 1 is 2.56D-06 Eigenvector: D17 D18 D19 D12 D13 1 -0.31317 -0.30092 -0.29671 0.19482 0.19123 D61 D60 D55 D54 D9 1 -0.19115 -0.18891 -0.18451 -0.18226 -0.18172 En-DIIS/RFO-DIIS IScMMF= 0 using points: 217 216 215 214 213 RFO step: Lambda=-3.46124076D-12. DidBck=F Rises=F RFO-DIIS coefs: 1.10498 0.19054 0.07736 0.04974 -0.42262 Iteration 1 RMS(Cart)= 0.00006245 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27539 0.00000 0.00000 0.00000 0.00000 3.27539 R2 3.24657 0.00000 0.00000 0.00001 0.00001 3.24658 R3 2.55986 0.00000 0.00000 0.00000 0.00000 2.55986 R4 2.54146 0.00000 0.00000 0.00000 0.00000 2.54146 R5 2.65406 0.00000 0.00000 0.00001 0.00001 2.65407 R6 1.84110 0.00000 0.00000 0.00000 0.00000 1.84110 R7 2.55558 0.00000 0.00000 0.00001 0.00001 2.55559 R8 2.54013 0.00000 0.00000 0.00000 0.00000 2.54013 R9 2.73568 0.00000 0.00000 -0.00001 -0.00001 2.73567 R10 2.49454 0.00000 0.00000 0.00000 0.00000 2.49454 R11 2.56897 0.00000 0.00000 -0.00001 -0.00001 2.56896 R12 2.49730 0.00000 0.00000 -0.00001 -0.00001 2.49729 R13 2.46222 0.00000 0.00000 0.00000 0.00000 2.46222 R14 2.60716 0.00000 0.00000 0.00000 0.00000 2.60716 R15 2.19181 0.00000 0.00000 0.00000 0.00000 2.19181 R16 2.04249 0.00000 0.00000 0.00000 0.00000 2.04248 R17 2.04181 0.00000 0.00000 0.00000 0.00000 2.04180 R18 2.93579 0.00000 0.00000 -0.00002 -0.00001 2.93578 R19 2.06050 0.00000 0.00000 0.00000 0.00000 2.06049 R20 2.06040 0.00000 0.00000 0.00000 0.00000 2.06040 R21 2.95522 0.00000 0.00000 0.00001 0.00000 2.95523 R22 2.88413 0.00000 0.00000 0.00000 0.00000 2.88414 R23 2.90171 0.00000 0.00000 0.00000 0.00000 2.90170 R24 2.84683 0.00000 0.00000 0.00000 0.00000 2.84684 R25 2.06379 0.00000 0.00000 0.00000 0.00000 2.06380 R26 2.06364 0.00000 0.00000 0.00000 0.00000 2.06364 R27 2.06424 0.00000 0.00000 0.00000 0.00000 2.06424 R28 2.06410 0.00000 0.00000 0.00000 0.00000 2.06410 R29 2.58135 0.00000 0.00000 0.00000 0.00000 2.58135 R30 2.04049 0.00000 0.00000 0.00000 0.00000 2.04048 R31 2.78674 0.00000 0.00000 0.00001 0.00001 2.78675 R32 2.71258 0.00000 0.00000 0.00000 0.00000 2.71259 R33 2.64609 0.00000 0.00000 0.00001 0.00001 2.64609 R34 2.64535 0.00000 0.00000 0.00000 0.00000 2.64535 R35 2.61841 0.00000 0.00000 0.00000 0.00000 2.61841 R36 2.04922 0.00000 0.00000 0.00000 0.00000 2.04921 R37 2.64503 0.00000 0.00000 0.00000 0.00000 2.64503 R38 2.04820 0.00000 0.00000 0.00000 0.00000 2.04820 R39 2.64400 0.00000 0.00000 0.00000 0.00000 2.64400 R40 2.61939 0.00000 0.00000 0.00001 0.00001 2.61940 R41 2.04843 0.00000 0.00000 0.00000 0.00000 2.04843 R42 2.04765 0.00000 0.00000 0.00000 0.00000 2.04765 R43 2.63380 0.00000 0.00000 -0.00001 -0.00001 2.63380 R44 2.63595 0.00000 0.00000 0.00000 0.00000 2.63595 R45 2.61785 0.00000 0.00000 0.00000 0.00000 2.61785 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61717 0.00000 0.00000 0.00000 0.00000 2.61717 R48 2.62746 0.00000 0.00000 0.00000 0.00000 2.62747 R49 2.04688 0.00000 0.00000 0.00000 0.00000 2.04688 R50 2.61597 0.00000 0.00000 0.00000 0.00000 2.61597 R51 2.04730 0.00000 0.00000 0.00000 0.00000 2.04730 A1 1.56333 0.00000 0.00000 0.00000 0.00000 1.56333 A2 1.86064 0.00000 0.00000 0.00001 0.00000 1.86064 A3 1.91280 0.00000 0.00000 -0.00001 -0.00001 1.91278 A4 2.11298 0.00000 0.00000 0.00000 0.00000 2.11298 A5 2.25553 0.00000 0.00000 0.00000 0.00000 2.25554 A6 1.78838 0.00000 0.00000 0.00000 0.00000 1.78838 A7 1.78572 0.00000 0.00000 0.00000 0.00000 1.78572 A8 1.95767 0.00000 0.00000 0.00000 0.00000 1.95767 A9 2.00893 0.00000 0.00000 0.00000 0.00000 2.00893 A10 2.12277 0.00000 0.00000 0.00000 0.00000 2.12276 A11 2.15146 0.00000 0.00000 0.00001 0.00001 2.15147 A12 1.92894 0.00000 0.00000 0.00001 0.00001 1.92894 A13 2.14437 0.00000 0.00000 0.00000 0.00000 2.14437 A14 2.20985 0.00000 0.00000 0.00000 0.00000 2.20985 A15 1.95449 0.00000 0.00000 0.00001 0.00001 1.95450 A16 1.90065 0.00000 0.00000 -0.00001 0.00000 1.90064 A17 1.86028 0.00000 0.00000 0.00002 0.00001 1.86029 A18 1.93133 0.00000 0.00000 -0.00001 -0.00001 1.93133 A19 1.91787 0.00000 0.00000 0.00000 0.00000 1.91787 A20 1.89709 0.00000 0.00000 -0.00001 -0.00001 1.89708 A21 1.91354 0.00000 0.00000 -0.00001 -0.00001 1.91353 A22 1.92945 0.00000 0.00000 0.00001 0.00001 1.92945 A23 1.86964 0.00000 0.00000 0.00000 0.00000 1.86963 A24 1.91501 0.00000 0.00000 0.00000 0.00001 1.91501 A25 1.90809 0.00000 0.00000 0.00002 0.00002 1.90811 A26 1.92754 0.00000 0.00000 -0.00001 -0.00002 1.92752 A27 1.94412 0.00000 0.00000 -0.00001 -0.00001 1.94411 A28 1.92663 0.00000 0.00000 0.00001 0.00001 1.92664 A29 1.88490 0.00000 0.00000 -0.00001 -0.00001 1.88489 A30 1.91484 0.00000 0.00000 -0.00001 -0.00001 1.91483 A31 1.90223 0.00000 0.00000 0.00001 0.00001 1.90223 A32 1.88995 0.00000 0.00000 0.00001 0.00001 1.88995 A33 1.92285 0.00000 0.00000 -0.00001 -0.00001 1.92284 A34 1.92531 0.00000 0.00000 0.00000 0.00000 1.92531 A35 1.92877 0.00000 0.00000 -0.00001 -0.00001 1.92876 A36 1.89867 0.00000 0.00000 0.00001 0.00001 1.89867 A37 1.89667 0.00000 0.00000 0.00000 0.00000 1.89668 A38 1.89083 0.00000 0.00000 0.00001 0.00001 1.89083 A39 1.98477 0.00000 0.00000 -0.00001 0.00000 1.98477 A40 2.14639 0.00000 0.00000 0.00000 0.00000 2.14638 A41 2.15193 0.00000 0.00000 0.00001 0.00001 2.15194 A42 1.92595 0.00000 0.00000 0.00000 0.00000 1.92595 A43 2.10973 0.00000 0.00000 0.00001 0.00001 2.10975 A44 2.24729 0.00000 0.00000 -0.00001 -0.00001 2.24727 A45 1.99295 0.00000 0.00000 0.00000 0.00000 1.99295 A46 2.08175 0.00000 0.00000 0.00000 0.00000 2.08175 A47 2.20844 0.00000 0.00000 0.00000 0.00000 2.20844 A48 2.11336 0.00000 0.00000 0.00000 0.00000 2.11336 A49 2.09043 0.00000 0.00000 0.00000 0.00000 2.09043 A50 2.07939 0.00000 0.00000 0.00000 0.00000 2.07939 A51 2.10631 0.00000 0.00000 0.00000 0.00000 2.10631 A52 2.10029 0.00000 0.00000 -0.00001 -0.00001 2.10027 A53 2.07645 0.00000 0.00000 0.00001 0.00001 2.07646 A54 2.08794 0.00000 0.00000 0.00000 0.00000 2.08794 A55 2.09921 0.00000 0.00000 0.00001 0.00001 2.09922 A56 2.09599 0.00000 0.00000 -0.00001 -0.00001 2.09598 A57 2.09185 0.00000 0.00000 0.00000 0.00000 2.09185 A58 2.09286 0.00000 0.00000 0.00000 0.00000 2.09286 A59 2.09847 0.00000 0.00000 0.00000 0.00000 2.09847 A60 2.08788 0.00000 0.00000 0.00000 0.00000 2.08789 A61 2.09572 0.00000 0.00000 -0.00001 -0.00001 2.09571 A62 2.09958 0.00000 0.00000 0.00000 0.00000 2.09958 A63 2.10633 0.00000 0.00000 0.00000 0.00000 2.10633 A64 2.08526 0.00000 0.00000 -0.00001 -0.00001 2.08525 A65 2.09158 0.00000 0.00000 0.00001 0.00001 2.09159 A66 2.09924 0.00000 0.00000 0.00000 0.00000 2.09924 A67 2.13976 0.00000 0.00000 -0.00001 -0.00001 2.13975 A68 2.04377 0.00000 0.00000 0.00000 0.00000 2.04377 A69 2.09304 0.00000 0.00000 0.00000 0.00000 2.09303 A70 2.08884 0.00000 0.00000 0.00000 0.00000 2.08884 A71 2.10130 0.00000 0.00000 0.00000 0.00000 2.10130 A72 2.06891 0.00000 0.00000 0.00000 0.00000 2.06890 A73 2.07603 0.00000 0.00000 0.00000 0.00000 2.07604 A74 2.13824 0.00000 0.00000 0.00000 0.00000 2.13824 A75 2.06201 0.00000 0.00000 0.00000 0.00000 2.06201 A76 2.10255 0.00000 0.00000 -0.00001 -0.00001 2.10254 A77 2.11863 0.00000 0.00000 0.00000 0.00000 2.11863 A78 2.08163 0.00000 0.00000 0.00000 0.00000 2.08163 A79 2.11828 0.00000 0.00000 0.00000 0.00000 2.11828 A80 2.08327 0.00000 0.00000 0.00000 0.00000 2.08327 A81 2.08377 0.00000 0.00000 0.00000 0.00000 2.08377 A82 2.05169 0.00000 0.00000 0.00000 0.00000 2.05169 A83 2.14768 0.00000 0.00000 0.00000 0.00000 2.14767 A84 3.14150 0.00000 0.00000 -0.00001 -0.00001 3.14149 A85 3.14189 0.00000 0.00000 0.00003 0.00002 3.14192 D1 0.00026 0.00000 0.00000 -0.00001 -0.00002 0.00024 D2 3.12762 0.00000 0.00000 -0.00002 -0.00002 3.12760 D3 0.00807 0.00000 0.00000 0.00001 0.00001 0.00808 D4 -3.11309 0.00000 0.00000 0.00000 0.00000 -3.11309 D5 1.26435 0.00000 0.00000 -0.00001 -0.00001 1.26434 D6 -0.84909 0.00000 0.00000 -0.00001 -0.00001 -0.84911 D7 -2.95012 0.00000 0.00000 0.00000 0.00000 -2.95012 D8 0.00508 0.00000 0.00000 -0.00001 -0.00001 0.00507 D9 3.08666 0.00000 0.00000 -0.00006 -0.00006 3.08660 D10 -0.00609 0.00000 0.00000 0.00001 0.00001 -0.00608 D11 -3.14016 0.00000 0.00000 0.00001 0.00001 -3.14015 D12 -3.08131 0.00000 0.00000 0.00006 0.00006 -3.08125 D13 0.06781 0.00000 0.00000 0.00006 0.00006 0.06787 D14 -1.58267 0.00000 -0.00001 -0.00004 -0.00005 -1.58271 D15 2.55889 0.00000 -0.00001 -0.00003 -0.00004 2.55886 D16 0.51519 0.00000 -0.00001 -0.00002 -0.00003 0.51516 D17 1.48592 0.00000 -0.00001 -0.00010 -0.00010 1.48581 D18 -0.65571 0.00000 -0.00001 -0.00008 -0.00010 -0.65580 D19 -2.69941 0.00000 -0.00001 -0.00008 -0.00009 -2.69950 D20 -0.00262 0.00000 0.00000 0.00001 0.00001 -0.00261 D21 3.13199 0.00000 0.00000 -0.00001 -0.00001 3.13198 D22 -0.00086 0.00000 0.00000 0.00000 0.00000 -0.00086 D23 -3.13534 0.00000 0.00000 0.00002 0.00002 -3.13533 D24 0.00412 0.00000 0.00000 -0.00001 -0.00001 0.00412 D25 3.13784 0.00000 0.00000 -0.00001 -0.00001 3.13784 D26 -0.00853 0.00000 0.00000 0.00001 0.00001 -0.00851 D27 -3.13584 0.00000 0.00000 0.00002 0.00002 -3.13582 D28 0.01515 0.00000 0.00000 0.00000 0.00000 0.01515 D29 -3.13630 0.00000 0.00000 0.00001 0.00001 -3.13629 D30 0.95264 0.00000 0.00000 0.00000 0.00000 0.95264 D31 3.07478 0.00000 0.00000 0.00000 0.00000 3.07478 D32 -1.09209 0.00000 0.00000 0.00000 -0.00001 -1.09210 D33 3.07675 0.00000 0.00000 -0.00001 -0.00001 3.07674 D34 -1.08430 0.00000 0.00000 -0.00001 -0.00001 -1.08431 D35 1.03201 0.00000 0.00000 -0.00001 -0.00001 1.03200 D36 -1.11128 0.00000 0.00000 -0.00003 -0.00003 -1.11131 D37 1.01085 0.00000 0.00000 -0.00003 -0.00003 1.01083 D38 3.12716 0.00000 0.00000 -0.00003 -0.00003 3.12713 D39 -1.04230 0.00000 0.00000 -0.00002 -0.00002 -1.04231 D40 1.08949 0.00000 0.00000 -0.00002 -0.00003 1.08947 D41 -3.13057 0.00000 0.00000 -0.00002 -0.00002 -3.13058 D42 3.12832 0.00000 0.00000 -0.00001 -0.00001 3.12831 D43 -1.02308 0.00000 0.00000 -0.00002 -0.00002 -1.02309 D44 1.04005 0.00000 0.00000 -0.00001 -0.00001 1.04004 D45 1.02375 0.00000 0.00000 -0.00003 -0.00003 1.02372 D46 -3.12764 0.00000 0.00000 -0.00003 -0.00004 -3.12768 D47 -1.06452 0.00000 0.00000 -0.00003 -0.00003 -1.06455 D48 -0.02880 0.00000 0.00000 0.00007 0.00007 -0.02874 D49 -3.13850 0.00000 0.00000 0.00002 0.00003 -3.13848 D50 2.04344 0.00000 0.00000 0.00006 0.00006 2.04350 D51 -1.06626 0.00000 0.00000 0.00002 0.00002 -1.06624 D52 -2.13105 0.00000 0.00000 0.00007 0.00007 -2.13098 D53 1.04244 0.00000 0.00000 0.00003 0.00003 1.04247 D54 1.00704 0.00000 0.00000 -0.00006 -0.00006 1.00698 D55 3.10351 0.00000 0.00000 -0.00006 -0.00006 3.10345 D56 -1.08917 0.00000 0.00000 -0.00005 -0.00006 -1.08922 D57 -1.13155 0.00000 0.00000 -0.00006 -0.00006 -1.13161 D58 0.96492 0.00000 0.00000 -0.00006 -0.00006 0.96486 D59 3.05543 0.00000 0.00000 -0.00006 -0.00006 3.05537 D60 3.08500 0.00000 0.00000 -0.00007 -0.00007 3.08493 D61 -1.10171 0.00000 0.00000 -0.00007 -0.00007 -1.10178 D62 0.98880 0.00000 0.00000 -0.00006 -0.00006 0.98874 D63 2.36968 0.00000 0.00000 0.00005 0.00005 2.36973 D64 -0.78750 0.00000 0.00000 0.00004 0.00005 -0.78746 D65 -1.76457 0.00000 0.00000 0.00004 0.00004 -1.76453 D66 1.36144 0.00000 0.00000 0.00003 0.00004 1.36147 D67 0.30965 0.00000 0.00000 0.00005 0.00005 0.30970 D68 -2.84753 0.00000 0.00000 0.00004 0.00005 -2.84749 D69 -0.01466 0.00000 0.00000 -0.00001 -0.00001 -0.01467 D70 3.13764 0.00000 0.00000 -0.00002 -0.00002 3.13761 D71 3.10444 0.00000 0.00000 0.00001 0.00000 3.10445 D72 -0.02645 0.00000 0.00000 -0.00001 -0.00001 -0.02645 D73 2.83197 0.00000 0.00000 -0.00008 -0.00008 2.83189 D74 -0.30741 0.00000 0.00000 -0.00007 -0.00008 -0.30748 D75 -0.32081 0.00000 -0.00001 -0.00006 -0.00007 -0.32088 D76 2.82299 0.00000 -0.00001 -0.00006 -0.00006 2.82293 D77 3.13259 0.00000 0.00000 0.00001 0.00001 3.13259 D78 -0.02754 0.00000 0.00000 -0.00002 -0.00002 -0.02756 D79 -0.01121 0.00000 0.00000 0.00000 0.00000 -0.01120 D80 3.11185 0.00000 0.00000 -0.00002 -0.00002 3.11183 D81 -3.13623 0.00000 0.00000 0.00000 0.00000 -3.13623 D82 -0.00115 0.00000 0.00000 -0.00001 -0.00001 -0.00115 D83 0.00754 0.00000 0.00000 0.00001 0.00001 0.00754 D84 -3.14057 0.00000 0.00000 -0.00001 0.00000 -3.14057 D85 0.00728 0.00000 0.00000 -0.00001 -0.00001 0.00727 D86 3.13921 0.00000 0.00000 -0.00001 -0.00001 3.13920 D87 -3.11603 0.00000 0.00000 0.00002 0.00002 -3.11601 D88 0.01590 0.00000 0.00000 0.00002 0.00002 0.01592 D89 3.13798 0.00000 0.00000 -0.00001 -0.00001 3.13797 D90 0.00040 0.00000 0.00000 0.00000 0.00000 0.00040 D91 0.00603 0.00000 0.00000 -0.00001 -0.00001 0.00602 D92 -3.13155 0.00000 0.00000 0.00000 0.00000 -3.13155 D93 -3.14159 0.00000 0.00000 0.00002 0.00001 -3.14157 D94 0.00317 0.00000 0.00000 0.00000 0.00000 0.00317 D95 -0.00401 0.00000 0.00000 0.00001 0.00001 -0.00401 D96 3.14074 0.00000 0.00000 -0.00001 -0.00001 3.14073 D97 -0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00002 D98 -3.13507 0.00000 0.00000 0.00000 0.00000 -3.13507 D99 3.13841 0.00000 0.00000 0.00001 0.00001 3.13841 D100 0.00335 0.00000 0.00000 0.00002 0.00002 0.00336 D101 -3.10965 0.00000 0.00000 -0.00003 -0.00003 -3.10968 D102 0.02720 0.00000 0.00000 -0.00002 -0.00002 0.02718 D103 0.00176 0.00000 0.00000 0.00002 0.00001 0.00177 D104 3.13861 0.00000 0.00000 0.00002 0.00002 3.13863 D105 -0.02215 0.00000 0.00000 0.00003 0.00003 -0.02212 D106 3.10872 0.00000 0.00000 0.00002 0.00002 3.10873 D107 -3.13280 0.00000 0.00000 -0.00001 -0.00001 -3.13281 D108 -0.00194 0.00000 0.00000 -0.00003 -0.00003 -0.00196 D109 3.13917 0.00000 0.00000 0.00001 0.00001 3.13918 D110 -0.00043 0.00000 0.00000 0.00001 0.00001 -0.00042 D111 0.00235 0.00000 0.00000 0.00000 0.00000 0.00236 D112 -3.13725 0.00000 0.00000 0.00001 0.00000 -3.13724 D113 -3.14042 0.00000 0.00000 -0.00002 -0.00002 -3.14045 D114 0.00062 0.00000 0.00000 -0.00001 -0.00001 0.00062 D115 -0.00083 0.00000 0.00000 -0.00003 -0.00002 -0.00085 D116 3.14022 0.00000 0.00000 -0.00001 -0.00001 3.14021 D117 0.00069 0.00000 0.00000 0.00001 0.00001 0.00070 D118 3.14116 0.00000 0.00000 0.00001 0.00001 3.14117 D119 -3.14035 0.00000 0.00000 0.00000 0.00000 -3.14036 D120 0.00012 0.00000 0.00000 -0.00001 -0.00001 0.00011 D121 3.13176 0.00000 0.00000 0.00000 0.00000 3.13176 D122 0.00071 0.00000 0.00000 0.00001 0.00001 0.00073 D123 -0.00873 0.00000 0.00000 0.00000 0.00000 -0.00873 D124 -3.13978 0.00000 0.00000 0.00002 0.00001 -3.13976 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000365 0.000006 NO RMS Displacement 0.000062 0.000004 NO Predicted change in Energy=-3.882052D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992929 7.927590 6.677205 2 9 0 -2.006987 10.812441 2.835689 3 9 0 2.411931 9.469292 -0.000168 4 8 0 1.072993 8.393486 4.471232 5 7 0 1.117253 11.169729 5.084478 6 7 0 2.151746 10.906611 5.914826 7 7 0 2.699719 12.550788 4.462350 8 7 0 -0.511386 7.358201 6.486227 9 7 0 3.789827 4.281968 11.978630 10 6 0 3.071531 11.759323 5.503219 11 6 0 1.464127 12.145279 4.227273 12 6 0 -0.104880 10.396174 5.145333 13 6 0 -0.064482 9.169070 4.193447 14 6 0 -1.365199 8.319489 4.372165 15 6 0 -1.373755 7.104310 3.433509 16 6 0 -1.499391 7.859305 5.800349 17 6 0 -2.209297 7.235525 8.040489 18 6 0 -0.890963 7.007044 7.765305 19 6 0 2.997886 4.744307 11.268459 20 6 0 0.109681 6.428940 8.681384 21 6 0 -0.108397 6.398438 10.064213 22 6 0 0.832834 5.843628 10.916363 23 6 0 2.017528 5.316195 10.389634 24 6 0 2.251292 5.348920 9.010545 25 6 0 1.300603 5.902569 8.167334 26 6 0 0.062456 9.652416 2.751363 27 6 0 1.187940 9.325421 1.997117 28 6 0 1.313198 9.799604 0.701535 29 6 0 0.352904 10.600229 0.105788 30 6 0 -0.775608 10.932597 0.846864 31 6 0 -0.899263 10.457792 2.141306 32 1 0 4.042594 11.816657 5.974340 33 1 0 0.794687 12.524654 3.468752 34 1 0 0.904695 7.946583 5.320440 35 1 0 -2.219795 8.957093 4.135862 36 1 0 -2.757816 7.021840 8.945689 37 1 0 -1.011573 6.825575 10.485810 38 1 0 0.658256 5.825490 11.985918 39 1 0 3.170019 4.940436 8.605458 40 1 0 1.475411 5.924222 7.098179 41 1 0 1.961234 8.705372 2.430118 42 1 0 0.485400 10.953736 -0.909453 43 1 0 -1.558921 11.555895 0.432561 44 1 0 -0.946202 11.045204 4.900718 45 1 0 -0.210309 10.061465 6.177633 46 1 0 -0.494537 6.482438 3.614583 47 1 0 -2.270324 6.502907 3.599941 48 1 0 -1.365093 7.426756 2.389947 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.904253 0.000000 3 F 8.727925 5.419683 0.000000 4 O 4.649204 4.244128 4.789941 0.000000 5 N 5.471914 3.865951 5.515550 2.843512 0.000000 6 N 5.993618 5.175423 6.092678 3.092486 1.352363 7 N 7.660665 5.274558 5.430701 4.464245 2.190562 8 N 2.553181 5.243569 7.421307 2.764466 4.375513 9 N 9.348873 12.642922 13.126253 8.980355 10.105110 10 C 7.268982 5.814090 5.997214 4.048211 2.083787 11 C 6.607300 3.970087 5.092200 3.780008 1.344179 12 C 4.096506 3.020885 5.802554 2.419207 1.447653 13 C 4.035608 2.884007 4.879463 1.404474 2.488588 14 C 2.848912 2.997909 5.891184 2.441326 3.846275 15 C 3.717671 3.809016 5.631580 2.953881 5.045636 16 C 1.733262 4.215196 7.178892 2.944326 4.279977 17 C 1.718015 6.318639 9.539268 4.985368 5.939857 18 C 2.539611 6.326742 8.790583 4.078021 5.343007 19 C 8.191627 11.531808 12.233183 7.951352 9.113970 20 C 3.986084 7.607069 9.482269 4.744764 6.035563 21 C 4.704323 8.679840 10.820072 6.054529 7.004656 22 C 6.078636 9.902069 11.610755 6.935355 7.903109 23 C 6.760635 10.171898 11.196059 6.737161 7.951040 24 C 6.292525 9.279647 9.909400 5.591344 7.112093 25 C 4.975501 7.967022 8.981350 4.462918 6.105785 26 C 5.265230 2.373892 3.622773 2.358822 2.976283 27 C 6.429372 3.622429 2.346913 2.646311 3.596980 28 C 7.599724 4.074810 1.344882 4.030569 4.596284 29 C 7.843540 3.614758 2.351561 4.944224 5.069113 30 C 6.923833 2.342255 3.608203 4.795880 4.647206 31 C 5.599977 1.354620 4.065348 3.685066 3.638056 32 H 8.069538 6.888905 6.622985 4.774512 3.125379 33 H 6.765590 3.343923 4.897359 4.260161 2.133176 34 H 4.127062 4.781738 5.735789 0.974269 3.238755 35 H 2.848866 2.275533 6.230729 3.357467 4.114793 36 H 2.453911 7.229418 10.618128 6.047914 6.865136 37 H 4.432344 8.683910 11.343075 6.555829 7.251066 38 H 6.777345 10.756388 12.649858 7.952176 8.740792 39 H 7.114996 9.724816 9.754077 5.780388 7.444141 40 H 4.914953 7.361426 7.989438 3.627678 5.630152 41 H 6.571638 4.511208 2.587081 2.247753 3.719003 42 H 8.877709 4.500894 2.596516 5.987648 6.031011 43 H 7.363189 2.555095 4.506532 5.765299 5.380646 44 H 4.130922 2.333192 6.146481 3.360538 2.075360 45 H 3.542029 3.867895 6.737361 2.709395 2.045889 46 H 4.208335 4.652215 5.516818 2.615932 5.170025 47 H 3.467194 4.384690 6.609368 3.938427 5.954726 48 H 4.613162 3.474705 4.914318 3.348220 5.237594 6 7 8 9 10 6 N 0.000000 7 N 2.261256 0.000000 8 N 4.473251 6.431969 0.000000 9 N 9.129015 11.227474 7.624312 0.000000 10 C 1.320054 1.359437 5.759641 9.917547 0.000000 11 C 2.203396 1.321509 5.649924 11.283797 2.088240 12 C 2.438242 3.602028 3.345523 9.962239 3.475031 13 C 3.300584 4.375972 2.955640 9.967374 4.273112 14 C 4.630540 5.868184 2.474334 10.036642 5.726807 15 C 5.748354 6.878650 3.182330 10.375320 6.761169 16 C 4.757097 6.436830 1.302953 8.885061 6.015958 17 C 6.083914 8.071774 2.305143 7.760280 7.402002 18 C 5.281001 7.384823 1.379649 6.862065 6.588061 19 C 8.206785 10.361137 6.482065 1.159858 9.080411 20 C 5.645654 7.873091 2.463324 5.387467 6.876502 21 C 6.530641 8.781674 3.726329 4.831209 7.723581 22 C 7.238004 9.493447 4.871033 3.508703 8.325223 23 C 7.162029 9.377495 5.079545 2.595299 8.154868 24 C 6.362493 8.529599 4.247562 3.509274 7.353054 25 C 5.553258 7.738427 2.868500 4.832034 6.673475 26 C 3.993198 4.275885 4.420625 11.308292 4.589803 27 C 4.333304 4.331956 5.187462 11.482022 4.665248 28 C 5.395093 4.861604 6.538518 12.796518 5.476167 29 C 6.088893 5.319009 7.208865 13.881542 6.153591 30 C 5.852719 5.269553 6.681956 13.747373 6.096359 31 C 4.873350 4.766608 5.351285 12.526025 5.363174 32 H 2.099294 2.151366 6.393637 9.637786 1.080836 33 H 3.231555 2.148736 6.123987 12.220096 3.147825 34 H 3.266527 5.015689 1.926275 8.129261 4.389257 35 H 5.106437 6.101054 3.316524 10.930753 6.141685 36 H 6.955671 8.969631 3.347916 7.718631 8.262907 37 H 6.896037 9.101308 4.065777 5.634881 8.114174 38 H 8.056454 10.295692 5.827853 3.491310 9.113707 39 H 6.623565 8.677786 4.887686 3.492282 7.492049 40 H 5.165457 7.235876 2.525499 5.645557 6.256189 41 H 4.126128 4.411638 4.937685 10.681027 4.472507 42 H 7.024935 6.025783 8.283570 14.884032 6.961279 43 H 6.651755 5.946850 7.440754 14.657108 6.869791 44 H 3.262652 3.968839 4.036941 10.875117 4.124942 45 H 2.522427 4.196092 2.737428 9.113464 3.756066 46 H 5.645107 6.909910 3.002262 9.651690 6.642989 47 H 6.656275 7.875402 3.486551 10.576409 7.732257 48 H 6.074728 6.860996 4.184856 11.331625 6.938821 11 12 13 14 15 11 C 0.000000 12 C 2.522694 0.000000 13 C 3.345984 1.553546 0.000000 14 C 4.760541 2.549278 1.563839 0.000000 15 C 5.839092 3.921320 2.560260 1.535515 0.000000 16 C 5.443030 2.968065 2.521226 1.506482 2.487515 17 C 7.220827 4.774956 4.810256 3.917153 4.683974 18 C 6.668252 4.355271 4.256242 3.668898 4.359702 19 C 10.329816 8.891761 8.888893 8.909394 9.277246 20 C 7.372256 5.318706 5.261200 4.931411 5.495170 21 C 8.340796 6.338555 6.491858 6.137541 6.787166 22 C 9.211583 7.410112 7.553896 7.334015 7.902623 23 C 9.215060 7.603518 7.587631 7.528118 7.942658 24 C 8.348043 6.779837 6.569687 6.589223 6.879367 25 C 7.383919 5.594673 5.322149 5.229849 5.568256 26 C 3.218285 2.512424 1.526219 2.538089 3.003476 27 C 3.605756 3.567796 2.533155 3.629225 3.682232 28 C 4.237429 4.702572 3.806445 4.778920 4.684870 29 C 4.539674 5.064407 4.351020 5.133772 5.126063 30 C 4.232514 4.383431 3.849071 4.427606 4.658787 31 C 3.575539 3.107896 2.562995 3.125087 3.625020 32 H 3.131889 4.461678 5.200901 6.636368 7.615698 33 H 1.080476 2.854921 3.538827 4.812970 5.838108 34 H 4.374589 2.655259 1.924550 2.488112 3.075916 35 H 4.872799 2.750064 2.166478 1.092114 2.154504 36 H 8.144806 5.732966 5.869280 4.953826 5.683885 37 H 8.578905 6.487831 6.781060 6.303451 7.067093 38 H 10.039210 8.262392 8.510258 8.263392 8.883025 39 H 8.601647 7.243100 6.914418 7.064487 7.216459 40 H 6.851553 5.129257 4.619283 4.608419 4.789588 41 H 3.912779 3.807891 2.725412 3.871125 3.833059 42 H 5.363174 6.108989 5.433874 6.185423 6.093920 43 H 4.887334 5.066499 4.698355 5.102188 5.371832 44 H 2.733747 1.090366 2.190328 2.807926 4.226836 45 H 3.309067 1.090316 2.180511 2.761878 4.198641 46 H 6.023249 4.220469 2.781730 2.169502 1.092033 47 H 6.795295 4.715392 3.510900 2.171532 1.092348 48 H 5.800407 4.242374 2.824865 2.173973 1.092276 16 17 18 19 20 16 C 0.000000 17 C 2.431316 0.000000 18 C 2.226563 1.365992 0.000000 19 C 7.734916 6.613676 5.702211 0.000000 20 C 3.596584 2.537515 1.474684 4.227608 0.000000 21 C 4.716941 3.034791 2.503556 3.719590 1.400252 22 C 5.972924 4.411642 3.775471 2.453554 2.420883 23 C 6.316460 5.202726 4.266778 1.435441 2.792168 24 C 5.538503 4.939346 3.764806 2.453800 2.421010 25 C 4.155888 3.756629 2.486857 3.720122 1.399861 26 C 3.866644 6.243163 5.748619 10.259006 6.749680 27 C 4.882194 7.240941 6.555052 10.498585 7.364215 28 C 6.137860 8.534795 7.909081 11.834445 8.745731 29 C 6.585718 8.991417 8.551396 12.879944 9.539373 30 C 5.874181 8.214138 7.955382 12.694244 9.079998 31 C 4.527790 6.848325 6.598265 11.451489 7.747402 32 H 6.812085 8.021340 7.118983 8.895911 7.198846 33 H 5.697773 7.609178 7.193456 11.234914 8.049751 34 H 2.453071 4.195380 3.175608 7.072125 3.772430 35 H 2.120056 4.267320 4.329127 9.790081 5.699104 36 H 3.489720 1.079778 2.208770 6.611393 2.940055 37 H 4.822873 2.753579 2.729217 4.584754 2.161130 38 H 6.859526 5.077151 4.648626 2.675364 3.403679 39 H 6.179953 5.875684 4.633390 2.675756 3.403980 40 H 3.778671 4.023001 2.686501 4.593622 2.150929 41 H 4.904101 7.143532 6.283595 9.740685 6.905702 42 H 7.650905 10.059223 9.629236 13.898602 10.611272 43 H 6.517781 8.773207 8.654903 13.585981 9.854591 44 H 3.356383 5.095805 4.951328 9.788016 6.059556 45 H 2.579454 3.930919 3.509057 8.030017 4.423392 46 H 2.771834 4.805849 4.202482 8.590688 5.102980 47 H 2.697397 4.500991 4.416678 9.468520 5.611680 48 H 3.440345 5.716456 5.412525 10.249833 6.538560 21 22 23 24 25 21 C 0.000000 22 C 1.385600 0.000000 23 C 2.407635 1.399689 0.000000 24 C 2.789236 2.426706 1.399143 0.000000 25 C 2.414398 2.789165 2.407578 1.386124 0.000000 26 C 8.005957 9.042543 8.998239 7.904963 6.702769 27 C 8.679041 9.581332 9.337903 8.132124 7.056925 28 C 10.062237 10.964634 10.698425 9.472500 8.421710 29 C 10.818413 11.820495 11.681158 10.510700 9.378415 30 C 10.293848 11.396469 11.419722 10.343368 9.121465 31 C 8.937353 10.064407 10.147837 9.122117 7.867813 32 H 7.957065 8.390663 8.114907 7.366066 6.877803 33 H 9.046888 10.005222 10.067563 9.182828 8.135394 34 H 5.091806 5.978456 5.818425 4.709358 3.526974 35 H 6.793384 8.061476 8.385744 7.534724 6.162475 36 H 2.942643 4.261984 5.272392 5.281480 4.281282 37 H 1.084397 2.133408 3.385695 3.873397 3.401974 38 H 2.146852 1.083861 2.157574 3.408478 3.873000 39 H 3.873209 3.408588 2.157015 1.083981 2.147642 40 H 3.395686 3.872716 3.390761 2.142454 1.083568 41 H 8.239219 9.026584 8.651218 7.392694 6.419330 42 H 11.896415 12.887352 12.720010 11.529905 10.419545 43 H 11.021438 12.176230 12.282839 11.252825 9.998184 44 H 6.996859 8.149193 8.469559 7.717661 6.493506 45 H 5.341690 6.429141 6.724715 6.024363 4.851616 46 H 6.461724 7.448891 7.319283 6.159614 4.928115 47 H 6.817012 7.974601 8.117505 7.145022 5.828637 48 H 7.844175 8.946337 8.938209 7.824830 6.542728 26 27 28 29 30 26 C 0.000000 27 C 1.393745 0.000000 28 C 2.405787 1.385306 0.000000 29 C 2.825203 2.428898 1.384947 0.000000 30 C 2.443017 2.785968 2.380735 1.390396 0.000000 31 C 1.394885 2.378965 2.720503 2.394064 1.384309 32 H 5.559948 5.493051 6.270613 7.037998 7.091378 33 H 3.049682 3.543367 3.918194 3.899758 3.445979 34 H 3.196778 3.609141 4.993480 5.876981 5.634943 35 H 2.758439 4.040119 4.998647 5.055707 4.099488 36 H 7.296817 8.316136 9.604957 10.031215 9.209459 37 H 8.304592 9.118387 10.487204 11.129000 10.480105 38 H 10.013858 10.597463 11.981646 12.807375 12.337627 39 H 8.132043 8.174772 9.462098 10.593100 10.567391 40 H 5.898363 6.137721 7.480772 8.486377 8.320448 41 H 2.146030 1.081634 2.145995 3.402898 3.867496 42 H 3.908182 3.404868 2.147685 1.083161 2.162230 43 H 3.410122 3.868862 3.377272 2.162210 1.083386 44 H 2.752630 3.992883 4.928442 4.987687 4.059004 45 H 3.461366 4.469181 5.690105 6.121665 5.430980 46 H 3.332290 3.678244 4.770466 5.475947 5.248160 47 H 4.010157 4.742913 5.666622 5.989865 5.425474 48 H 2.668723 3.205811 3.956563 4.270811 3.875503 31 32 33 34 35 31 C 0.000000 32 H 6.400048 0.000000 33 H 2.983873 4.162707 0.000000 34 H 4.434786 5.025084 4.939594 0.000000 35 H 2.823855 7.125632 4.718011 3.490959 0.000000 36 H 7.845993 8.835426 8.538037 5.235605 5.212399 37 H 9.101448 8.414800 9.218523 5.622258 6.806247 38 H 10.990927 9.137116 10.836952 6.999169 8.928241 39 H 9.422607 7.413944 9.462996 4.995994 8.072231 40 H 7.124810 6.524893 7.563189 2.752456 5.623894 41 H 3.367021 5.154965 4.126319 3.169542 4.522602 42 H 3.386796 7.796465 4.661772 6.930393 6.062992 43 H 2.135600 7.883925 3.961871 6.556515 4.572195 44 H 2.821632 5.160997 2.696292 3.633653 2.562665 45 H 4.113839 4.605346 3.796756 2.539830 3.070261 46 H 4.258849 7.389716 6.179946 2.647926 3.061399 47 H 4.432668 8.586422 6.758176 3.889095 2.512528 48 H 3.076687 7.833402 5.640659 3.742986 2.473998 36 37 38 39 40 36 H 0.000000 37 H 2.336634 0.000000 38 H 4.726922 2.457401 0.000000 39 H 6.291838 4.957336 4.303462 0.000000 40 H 4.747449 4.298089 4.956559 2.472129 0.000000 41 H 8.219268 8.790073 10.065028 7.332852 5.455421 42 H 11.095137 12.212070 13.878738 11.571537 9.507802 43 H 9.719482 11.123998 13.085620 11.529241 9.238689 44 H 5.985916 7.000200 8.945376 8.242364 6.075977 45 H 4.836449 5.447329 7.241136 6.598930 4.561341 46 H 5.816706 6.899190 8.475833 6.380875 4.040760 47 H 5.392954 7.007407 8.908427 7.556047 5.157817 48 H 6.714267 8.125847 9.936833 8.085889 5.700309 41 42 43 44 45 41 H 0.000000 42 H 4.287885 0.000000 43 H 4.950475 2.518501 0.000000 44 H 4.475696 5.984641 4.538794 0.000000 45 H 4.538552 7.176835 6.087522 1.771947 0.000000 46 H 3.517841 6.435813 6.082610 4.762035 4.411286 47 H 4.911764 6.909308 6.005920 4.906912 4.852988 48 H 3.563836 5.172036 4.573698 4.424094 4.756236 46 47 48 46 H 0.000000 47 H 1.775966 0.000000 48 H 1.774637 1.771165 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2319099 0.0729731 0.0655469 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.4734453335 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4309891477 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-13308.chk" B after Tr= 0.000001 -0.000023 0.000022 Rot= 1.000000 0.000001 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 6.55D-15 for 1823. Iteration 1 A*A^-1 deviation from orthogonality is 2.09D-15 for 3644 3432. Iteration 1 A^-1*A deviation from unit magnitude is 7.22D-15 for 1823. Iteration 1 A^-1*A deviation from orthogonality is 2.69D-15 for 2847 2398. Error on total polarization charges = 0.01037 SCF Done: E(RwB97XD) = -1794.99735037 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 -0.000001199 0.000000436 0.000002339 2 9 0.000001248 0.000000759 0.000000814 3 9 -0.000000203 -0.000000377 -0.000001658 4 8 -0.000001181 -0.000001088 -0.000000751 5 7 0.000011022 0.000001298 0.000002817 6 7 0.000000101 -0.000003832 -0.000002785 7 7 0.000004659 0.000002152 -0.000000963 8 7 0.000000272 -0.000000513 -0.000001521 9 7 0.000000678 -0.000002486 -0.000001949 10 6 -0.000000750 -0.000003170 0.000002643 11 6 -0.000002610 -0.000002524 -0.000002162 12 6 -0.000005307 0.000002548 0.000001715 13 6 0.000003141 -0.000003227 0.000000741 14 6 0.000001000 0.000002007 0.000002320 15 6 -0.000001215 0.000001704 0.000000258 16 6 0.000001687 0.000002179 0.000003543 17 6 0.000001377 0.000002581 -0.000000471 18 6 0.000002423 0.000000647 0.000001516 19 6 -0.000002985 -0.000003147 -0.000002801 20 6 -0.000001958 0.000000112 -0.000000553 21 6 0.000000958 0.000001314 -0.000004056 22 6 0.000000966 -0.000001937 -0.000000499 23 6 0.000000506 -0.000001064 -0.000002004 24 6 -0.000000653 0.000000168 -0.000002610 25 6 -0.000000925 -0.000002669 0.000002186 26 6 -0.000004840 0.000001123 0.000002027 27 6 -0.000000012 -0.000000854 0.000001280 28 6 -0.000000699 0.000000642 -0.000000174 29 6 -0.000002380 0.000000406 -0.000001196 30 6 0.000000063 0.000001874 0.000000541 31 6 0.000001940 0.000001895 0.000002090 32 1 0.000002863 -0.000002475 -0.000001359 33 1 0.000001534 0.000000091 -0.000000312 34 1 -0.000001281 0.000000004 -0.000001032 35 1 -0.000000363 0.000000901 0.000001485 36 1 -0.000000954 0.000001776 0.000001164 37 1 0.000000153 -0.000000510 0.000001830 38 1 0.000000165 -0.000000669 0.000000103 39 1 -0.000001044 -0.000002647 -0.000002333 40 1 0.000000381 -0.000001138 -0.000001163 41 1 -0.000000902 -0.000000538 -0.000000727 42 1 -0.000001494 0.000001123 0.000000256 43 1 0.000000145 0.000001869 0.000000895 44 1 -0.000000217 0.000002145 0.000000849 45 1 0.000003065 0.000000690 -0.000000325 46 1 -0.000002918 0.000000467 -0.000000388 47 1 -0.000002251 0.000001538 0.000000374 48 1 -0.000002009 0.000000414 0.000000009 ------------------------------------------------------------------- Cartesian Forces: Max 0.000011022 RMS 0.000002019 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000004858 RMS 0.000001042 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= 9.80D-10 DEPred=-3.88D-11 R=-2.52D+01 Trust test=-2.52D+01 RLast= 3.91D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 0 0 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 ITU= 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 -1 0 -1 ITU= 0 -1 0 0 0 -1 0 0 -1 -1 0 0 0 -1 0 0 0 -1 0 0 ITU= -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 0 0 -1 -1 0 ITU= -1 0 -1 0 0 -1 0 -1 0 -1 -1 -1 0 0 -1 -1 0 0 -1 0 Eigenvalues --- 0.00002 0.00198 0.00243 0.00297 0.00475 Eigenvalues --- 0.00603 0.00761 0.00798 0.00889 0.01125 Eigenvalues --- 0.01379 0.01518 0.01619 0.01650 0.01799 Eigenvalues --- 0.01915 0.01952 0.02012 0.02044 0.02102 Eigenvalues --- 0.02142 0.02181 0.02225 0.02239 0.02281 Eigenvalues --- 0.02324 0.02509 0.02540 0.02657 0.02804 Eigenvalues --- 0.03052 0.03161 0.03627 0.03882 0.04118 Eigenvalues --- 0.04334 0.04573 0.04836 0.05183 0.05278 Eigenvalues --- 0.05441 0.05561 0.05725 0.06225 0.06487 Eigenvalues --- 0.06847 0.07449 0.07988 0.08555 0.10078 Eigenvalues --- 0.10922 0.12110 0.12742 0.13203 0.13550 Eigenvalues --- 0.13928 0.13949 0.14380 0.14608 0.14978 Eigenvalues --- 0.15243 0.15326 0.15859 0.15942 0.16284 Eigenvalues --- 0.16308 0.16779 0.17229 0.18834 0.19223 Eigenvalues --- 0.19585 0.20275 0.20913 0.21209 0.21550 Eigenvalues --- 0.22077 0.22121 0.22452 0.22887 0.23339 Eigenvalues --- 0.24035 0.24144 0.24666 0.25040 0.25298 Eigenvalues --- 0.26658 0.27552 0.27998 0.28894 0.29518 Eigenvalues --- 0.30827 0.30942 0.31755 0.32496 0.33002 Eigenvalues --- 0.33468 0.33901 0.34156 0.34264 0.34656 Eigenvalues --- 0.34829 0.35086 0.35314 0.35425 0.35585 Eigenvalues --- 0.35606 0.35658 0.35988 0.36066 0.36308 Eigenvalues --- 0.36389 0.37280 0.37686 0.38081 0.38511 Eigenvalues --- 0.39703 0.41166 0.41698 0.41924 0.43355 Eigenvalues --- 0.43470 0.45268 0.46137 0.46645 0.47061 Eigenvalues --- 0.47353 0.47898 0.49193 0.49691 0.49953 Eigenvalues --- 0.51521 0.52572 0.53052 0.54197 0.57650 Eigenvalues --- 0.60507 0.65369 1.25934 Eigenvalue 1 is 2.46D-05 Eigenvector: D19 D18 D17 D67 D91 1 0.31814 0.29360 0.27957 -0.16702 0.16510 D16 D65 D106 D12 D63 1 0.15974 -0.15628 0.15187 -0.14995 -0.14885 En-DIIS/RFO-DIIS IScMMF= 0 using points: 218 217 216 215 214 RFO step: Lambda=-5.45349781D-10. DidBck=T Rises=F RFO-DIIS coefs: 0.02626 0.65379 0.17172 0.13866 0.00957 Iteration 1 RMS(Cart)= 0.00006001 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27539 0.00000 0.00000 0.00000 0.00000 3.27539 R2 3.24658 0.00000 -0.00001 0.00000 -0.00001 3.24657 R3 2.55986 0.00000 0.00000 0.00000 0.00000 2.55986 R4 2.54146 0.00000 0.00000 0.00000 0.00000 2.54146 R5 2.65407 0.00000 -0.00001 0.00000 -0.00001 2.65406 R6 1.84110 0.00000 0.00000 0.00000 0.00000 1.84110 R7 2.55559 0.00000 -0.00001 0.00000 -0.00001 2.55558 R8 2.54013 0.00000 0.00000 0.00000 0.00000 2.54013 R9 2.73567 0.00000 0.00001 0.00000 0.00001 2.73568 R10 2.49454 0.00000 0.00000 0.00000 0.00000 2.49454 R11 2.56896 0.00000 0.00001 0.00000 0.00001 2.56897 R12 2.49729 0.00000 0.00001 0.00000 0.00001 2.49730 R13 2.46222 0.00000 0.00000 0.00000 0.00000 2.46222 R14 2.60716 0.00000 0.00000 0.00000 0.00000 2.60716 R15 2.19181 0.00000 0.00000 0.00000 0.00000 2.19182 R16 2.04248 0.00000 0.00000 0.00000 0.00000 2.04248 R17 2.04180 0.00000 0.00000 0.00000 0.00000 2.04181 R18 2.93578 0.00000 0.00001 0.00000 0.00002 2.93579 R19 2.06049 0.00000 0.00000 0.00000 0.00000 2.06050 R20 2.06040 0.00000 0.00000 0.00000 0.00000 2.06040 R21 2.95523 0.00000 -0.00001 0.00000 -0.00001 2.95522 R22 2.88414 0.00000 0.00000 0.00000 0.00000 2.88413 R23 2.90170 0.00000 0.00000 0.00000 0.00000 2.90171 R24 2.84684 0.00000 0.00000 0.00000 0.00000 2.84683 R25 2.06380 0.00000 0.00000 0.00000 0.00000 2.06379 R26 2.06364 0.00000 0.00000 0.00000 0.00000 2.06364 R27 2.06424 0.00000 0.00000 0.00000 0.00000 2.06424 R28 2.06410 0.00000 0.00000 0.00000 0.00000 2.06410 R29 2.58135 0.00000 0.00000 0.00000 0.00000 2.58135 R30 2.04048 0.00000 0.00000 0.00000 0.00000 2.04049 R31 2.78675 0.00000 -0.00001 0.00000 -0.00001 2.78674 R32 2.71259 0.00000 0.00000 0.00000 -0.00001 2.71258 R33 2.64609 0.00000 -0.00001 0.00000 -0.00001 2.64609 R34 2.64535 0.00000 0.00000 0.00000 0.00000 2.64535 R35 2.61841 0.00000 0.00000 0.00000 0.00000 2.61841 R36 2.04921 0.00000 0.00000 0.00000 0.00000 2.04922 R37 2.64503 0.00000 0.00000 0.00000 0.00000 2.64503 R38 2.04820 0.00000 0.00000 0.00000 0.00000 2.04820 R39 2.64400 0.00000 0.00000 0.00000 0.00000 2.64400 R40 2.61940 0.00000 -0.00001 0.00000 -0.00001 2.61939 R41 2.04843 0.00000 0.00000 0.00000 0.00000 2.04843 R42 2.04765 0.00000 0.00000 0.00000 0.00000 2.04765 R43 2.63380 0.00000 0.00001 0.00000 0.00001 2.63380 R44 2.63595 0.00000 0.00000 0.00000 -0.00001 2.63594 R45 2.61785 0.00000 0.00000 0.00000 0.00000 2.61785 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61717 0.00000 0.00000 0.00000 0.00000 2.61717 R48 2.62747 0.00000 0.00000 0.00000 0.00000 2.62747 R49 2.04688 0.00000 0.00000 0.00000 0.00000 2.04688 R50 2.61597 0.00000 0.00000 0.00000 0.00000 2.61597 R51 2.04730 0.00000 0.00000 0.00000 0.00000 2.04730 A1 1.56333 0.00000 0.00000 0.00000 0.00000 1.56333 A2 1.86064 0.00000 -0.00001 0.00000 0.00000 1.86064 A3 1.91278 0.00000 0.00001 0.00000 0.00001 1.91280 A4 2.11298 0.00000 0.00000 0.00000 0.00000 2.11298 A5 2.25554 0.00000 0.00000 0.00000 0.00000 2.25553 A6 1.78838 0.00000 0.00000 0.00000 0.00000 1.78838 A7 1.78572 0.00000 0.00000 0.00000 0.00000 1.78572 A8 1.95767 0.00000 0.00000 0.00000 0.00000 1.95767 A9 2.00893 0.00000 0.00000 0.00000 0.00000 2.00894 A10 2.12276 0.00000 0.00000 0.00000 0.00000 2.12277 A11 2.15147 0.00000 -0.00001 0.00000 -0.00001 2.15146 A12 1.92894 0.00000 -0.00001 0.00000 -0.00001 1.92894 A13 2.14437 0.00000 0.00000 0.00000 0.00000 2.14437 A14 2.20985 0.00000 0.00000 0.00000 0.00000 2.20985 A15 1.95450 0.00000 -0.00001 0.00000 -0.00001 1.95449 A16 1.90064 0.00000 0.00001 0.00000 0.00001 1.90065 A17 1.86029 0.00000 -0.00002 0.00000 -0.00002 1.86028 A18 1.93133 0.00000 0.00001 0.00000 0.00001 1.93134 A19 1.91787 0.00000 0.00000 0.00000 0.00000 1.91787 A20 1.89708 0.00000 0.00001 0.00000 0.00001 1.89709 A21 1.91353 0.00000 0.00001 0.00000 0.00001 1.91354 A22 1.92945 0.00000 -0.00001 0.00000 0.00000 1.92945 A23 1.86963 0.00000 0.00000 0.00000 0.00000 1.86964 A24 1.91501 0.00000 0.00000 0.00000 -0.00001 1.91501 A25 1.90811 0.00000 -0.00002 0.00000 -0.00002 1.90809 A26 1.92752 0.00000 0.00001 0.00000 0.00002 1.92754 A27 1.94411 0.00000 0.00001 0.00000 0.00001 1.94412 A28 1.92664 0.00000 -0.00001 0.00000 -0.00001 1.92663 A29 1.88489 0.00000 0.00001 0.00000 0.00001 1.88490 A30 1.91483 0.00000 0.00001 0.00000 0.00001 1.91484 A31 1.90223 0.00000 -0.00001 0.00000 -0.00001 1.90223 A32 1.88995 0.00000 0.00000 0.00000 -0.00001 1.88994 A33 1.92284 0.00000 0.00001 0.00000 0.00001 1.92285 A34 1.92531 0.00000 0.00000 0.00000 0.00000 1.92531 A35 1.92876 0.00000 0.00001 0.00000 0.00001 1.92877 A36 1.89867 0.00000 -0.00001 0.00000 -0.00001 1.89867 A37 1.89668 0.00000 0.00000 0.00000 0.00000 1.89667 A38 1.89083 0.00000 -0.00001 0.00000 -0.00001 1.89083 A39 1.98477 0.00000 0.00001 0.00000 0.00000 1.98477 A40 2.14638 0.00000 0.00000 0.00000 0.00000 2.14639 A41 2.15194 0.00000 -0.00001 0.00000 -0.00001 2.15193 A42 1.92595 0.00000 0.00000 0.00000 0.00000 1.92595 A43 2.10975 0.00000 -0.00001 0.00000 -0.00001 2.10973 A44 2.24727 0.00000 0.00001 0.00000 0.00001 2.24729 A45 1.99295 0.00000 0.00000 0.00000 0.00000 1.99294 A46 2.08175 0.00000 0.00000 0.00000 0.00000 2.08175 A47 2.20844 0.00000 0.00000 0.00000 0.00000 2.20844 A48 2.11336 0.00000 0.00000 0.00000 0.00000 2.11336 A49 2.09043 0.00000 0.00000 0.00000 0.00000 2.09043 A50 2.07939 0.00000 0.00000 0.00000 0.00000 2.07939 A51 2.10631 0.00000 0.00000 0.00000 0.00000 2.10630 A52 2.10027 0.00000 0.00001 0.00000 0.00001 2.10029 A53 2.07646 0.00000 -0.00001 0.00000 -0.00001 2.07645 A54 2.08794 0.00000 0.00000 0.00000 0.00000 2.08794 A55 2.09922 0.00000 -0.00001 0.00000 -0.00001 2.09922 A56 2.09598 0.00000 0.00001 0.00000 0.00001 2.09599 A57 2.09185 0.00000 0.00000 0.00000 0.00000 2.09185 A58 2.09286 0.00000 0.00000 0.00000 0.00000 2.09286 A59 2.09847 0.00000 0.00000 0.00000 0.00000 2.09847 A60 2.08789 0.00000 0.00000 0.00000 -0.00001 2.08788 A61 2.09571 0.00000 0.00001 0.00000 0.00001 2.09572 A62 2.09958 0.00000 0.00000 0.00000 0.00000 2.09958 A63 2.10633 0.00000 0.00000 0.00000 0.00000 2.10633 A64 2.08525 0.00000 0.00001 0.00000 0.00001 2.08526 A65 2.09159 0.00000 -0.00001 0.00000 -0.00001 2.09157 A66 2.09924 0.00000 0.00000 0.00000 0.00000 2.09924 A67 2.13975 0.00000 0.00001 0.00000 0.00001 2.13976 A68 2.04377 0.00000 0.00000 0.00000 0.00000 2.04377 A69 2.09303 0.00000 0.00000 0.00000 0.00000 2.09304 A70 2.08884 0.00000 0.00000 0.00000 0.00000 2.08884 A71 2.10130 0.00000 0.00000 0.00000 0.00000 2.10130 A72 2.06890 0.00000 0.00000 0.00000 0.00000 2.06891 A73 2.07604 0.00000 0.00000 0.00000 0.00000 2.07603 A74 2.13824 0.00000 0.00000 0.00000 0.00000 2.13824 A75 2.06201 0.00000 0.00000 0.00000 0.00000 2.06201 A76 2.10254 0.00000 0.00001 0.00000 0.00001 2.10255 A77 2.11863 0.00000 0.00000 0.00000 0.00000 2.11863 A78 2.08163 0.00000 0.00000 0.00000 0.00000 2.08163 A79 2.11828 0.00000 0.00000 0.00000 0.00000 2.11828 A80 2.08327 0.00000 0.00000 0.00000 0.00000 2.08327 A81 2.08377 0.00000 0.00000 0.00000 0.00000 2.08377 A82 2.05169 0.00000 0.00000 0.00000 0.00000 2.05169 A83 2.14767 0.00000 0.00000 0.00000 0.00000 2.14768 A84 3.14149 0.00000 0.00001 0.00000 0.00001 3.14150 A85 3.14192 0.00000 -0.00002 0.00000 -0.00002 3.14189 D1 0.00024 0.00000 0.00001 0.00000 0.00002 0.00026 D2 3.12760 0.00000 0.00002 0.00000 0.00002 3.12762 D3 0.00808 0.00000 -0.00001 0.00000 -0.00002 0.00807 D4 -3.11309 0.00000 0.00000 0.00000 0.00000 -3.11309 D5 1.26434 0.00000 0.00001 0.00000 0.00002 1.26435 D6 -0.84911 0.00000 0.00001 0.00000 0.00002 -0.84909 D7 -2.95012 0.00000 0.00000 0.00000 0.00000 -2.95012 D8 0.00507 0.00000 0.00001 0.00000 0.00001 0.00508 D9 3.08660 0.00000 0.00006 0.00000 0.00006 3.08666 D10 -0.00608 0.00000 -0.00001 0.00000 -0.00001 -0.00609 D11 -3.14015 0.00000 -0.00001 0.00000 -0.00001 -3.14016 D12 -3.08125 0.00000 -0.00006 0.00000 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-3.11601 0.00000 -0.00002 0.00000 -0.00002 -3.11602 D88 0.01592 0.00000 -0.00002 0.00000 -0.00002 0.01590 D89 3.13797 0.00000 0.00001 -0.00001 0.00000 3.13797 D90 0.00040 0.00000 0.00000 0.00000 0.00000 0.00040 D91 0.00602 0.00000 0.00001 -0.00001 0.00000 0.00602 D92 -3.13155 0.00000 0.00000 0.00000 0.00000 -3.13155 D93 -3.14157 0.00000 -0.00002 0.00001 -0.00001 -3.14158 D94 0.00317 0.00000 0.00000 0.00001 0.00001 0.00318 D95 -0.00401 0.00000 -0.00001 0.00000 -0.00001 -0.00401 D96 3.14073 0.00000 0.00001 0.00000 0.00001 3.14074 D97 -0.00002 0.00000 0.00001 0.00000 0.00001 -0.00001 D98 -3.13507 0.00000 0.00000 0.00000 0.00000 -3.13507 D99 3.13841 0.00000 -0.00001 0.00000 -0.00001 3.13841 D100 0.00336 0.00000 -0.00002 0.00000 -0.00002 0.00335 D101 -3.10968 0.00000 0.00003 0.00000 0.00003 -3.10965 D102 0.02718 0.00000 0.00002 0.00000 0.00002 0.02720 D103 0.00177 0.00000 -0.00001 0.00000 -0.00001 0.00176 D104 3.13863 0.00000 -0.00002 0.00000 -0.00002 3.13861 D105 -0.02212 0.00000 -0.00003 -0.00001 -0.00004 -0.02215 D106 3.10873 0.00000 -0.00002 0.00000 -0.00002 3.10871 D107 -3.13281 0.00000 0.00001 0.00000 0.00001 -3.13280 D108 -0.00196 0.00000 0.00003 0.00000 0.00003 -0.00194 D109 3.13918 0.00000 -0.00001 0.00000 -0.00001 3.13917 D110 -0.00042 0.00000 -0.00001 0.00000 -0.00001 -0.00043 D111 0.00236 0.00000 0.00000 0.00000 0.00000 0.00235 D112 -3.13724 0.00000 -0.00001 0.00000 0.00000 -3.13725 D113 -3.14045 0.00000 0.00002 0.00000 0.00002 -3.14042 D114 0.00062 0.00000 0.00001 0.00000 0.00001 0.00062 D115 -0.00085 0.00000 0.00003 0.00000 0.00002 -0.00083 D116 3.14021 0.00000 0.00001 0.00000 0.00001 3.14022 D117 0.00070 0.00000 -0.00001 0.00000 -0.00001 0.00069 D118 3.14117 0.00000 -0.00001 0.00000 -0.00001 3.14116 D119 -3.14036 0.00000 0.00000 0.00000 0.00000 -3.14035 D120 0.00011 0.00000 0.00001 0.00000 0.00001 0.00012 D121 3.13176 0.00000 0.00000 0.00000 0.00000 3.13177 D122 0.00073 0.00000 -0.00001 0.00000 -0.00001 0.00072 D123 -0.00873 0.00000 0.00000 0.00000 0.00000 -0.00873 D124 -3.13976 0.00000 -0.00002 0.00000 -0.00001 -3.13978 Item Value Threshold Converged? Maximum Force 0.000005 0.000002 NO RMS Force 0.000001 0.000001 NO Maximum Displacement 0.000353 0.000006 NO RMS Displacement 0.000060 0.000004 NO Predicted change in Energy=-9.603126D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992912 7.927675 6.677241 2 9 0 -2.007021 10.812344 2.835655 3 9 0 2.412034 9.469447 -0.000107 4 8 0 1.072977 8.393432 4.471214 5 7 0 1.117249 11.169689 5.084440 6 7 0 2.151749 10.906548 5.914763 7 7 0 2.699672 12.550818 4.462367 8 7 0 -0.511393 7.358188 6.486225 9 7 0 3.789825 4.281919 11.978578 10 6 0 3.071508 11.759307 5.503195 11 6 0 1.464085 12.145286 4.227274 12 6 0 -0.104894 10.396140 5.145311 13 6 0 -0.064492 9.169021 4.193431 14 6 0 -1.365209 8.319446 4.372160 15 6 0 -1.373777 7.104245 3.433530 16 6 0 -1.499394 7.859308 5.800357 17 6 0 -2.209269 7.235650 8.040535 18 6 0 -0.890951 7.007100 7.765328 19 6 0 2.997873 4.744266 11.268424 20 6 0 0.109685 6.428978 8.681392 21 6 0 -0.108387 6.398460 10.064218 22 6 0 0.832838 5.843620 10.916356 23 6 0 2.017524 5.316183 10.389613 24 6 0 2.251287 5.348930 9.010525 25 6 0 1.300600 5.902597 8.167332 26 6 0 0.062452 9.652385 2.751354 27 6 0 1.187977 9.325457 1.997135 28 6 0 1.313259 9.799685 0.701569 29 6 0 0.352944 10.600279 0.105809 30 6 0 -0.775595 10.932592 0.846865 31 6 0 -0.899267 10.457753 2.141294 32 1 0 4.042579 11.816633 5.974302 33 1 0 0.794629 12.524676 3.468774 34 1 0 0.904671 7.946524 5.320416 35 1 0 -2.219807 8.957041 4.135847 36 1 0 -2.757786 7.022027 8.945752 37 1 0 -1.011561 6.825584 10.485836 38 1 0 0.658257 5.825466 11.985911 39 1 0 3.170004 4.940435 8.605423 40 1 0 1.475415 5.924265 7.098177 41 1 0 1.961285 8.705432 2.430143 42 1 0 0.485452 10.953820 -0.909420 43 1 0 -1.558919 11.555871 0.432554 44 1 0 -0.946219 11.045171 4.900700 45 1 0 -0.210297 10.061438 6.177615 46 1 0 -0.494598 6.482332 3.614647 47 1 0 -2.270380 6.502884 3.599942 48 1 0 -1.365066 7.426658 2.389957 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.904191 0.000000 3 F 8.727972 5.419683 0.000000 4 O 4.649188 4.244123 4.789946 0.000000 5 N 5.471846 3.865979 5.515424 2.843521 0.000000 6 N 5.993546 5.175437 6.092511 3.092464 1.352357 7 N 7.660590 5.274603 5.430585 4.464311 2.190560 8 N 2.553183 5.243545 7.421343 2.764458 4.375502 9 N 9.348863 12.642900 13.126220 8.980330 10.105107 10 C 7.268905 5.814118 5.997057 4.048237 2.083778 11 C 6.607224 3.970128 5.092099 3.780063 1.344179 12 C 4.096435 3.020898 5.802500 2.419220 1.447659 13 C 4.035579 2.884006 4.879466 1.404470 2.488590 14 C 2.848913 2.997885 5.891246 2.441318 3.846274 15 C 3.717701 3.808996 5.631732 2.953878 5.045646 16 C 1.733262 4.215160 7.178942 2.944318 4.279951 17 C 1.718012 6.318578 9.539299 4.985344 5.939771 18 C 2.539612 6.326703 8.790611 4.078004 5.342955 19 C 8.191615 11.531788 12.233165 7.951333 9.113971 20 C 3.986079 7.607036 9.482283 4.744746 6.035528 21 C 4.704317 8.679823 10.820080 6.054522 7.004642 22 C 6.078630 9.902058 11.610755 6.935349 7.903110 23 C 6.760626 10.171875 11.196049 6.737142 7.951031 24 C 6.292517 9.279608 9.909389 5.591311 7.112062 25 C 4.975496 7.966979 8.981356 4.462887 6.105743 26 C 5.265213 2.373886 3.622781 2.358821 2.976255 27 C 6.429388 3.622425 2.346918 2.646311 3.596894 28 C 7.599750 4.074808 1.344884 4.030571 4.596182 29 C 7.843551 3.614757 2.351563 4.944227 5.069038 30 C 6.923822 2.342254 3.608204 4.795879 4.647162 31 C 5.599952 1.354618 4.065349 3.685063 3.638034 32 H 8.069464 6.888930 6.622802 4.774528 3.125372 33 H 6.765511 3.343974 4.897301 4.260227 2.133178 34 H 4.127043 4.781727 5.735800 0.974268 3.238776 35 H 2.848854 2.275506 6.230781 3.357462 4.114800 36 H 2.453899 7.229346 10.618158 6.047891 6.865036 37 H 4.432353 8.683921 11.343105 6.555848 7.251081 38 H 6.777337 10.756387 12.649860 7.952177 8.740807 39 H 7.114986 9.724769 9.754056 5.780346 7.444107 40 H 4.914956 7.361371 7.989444 3.627628 5.630089 41 H 6.571668 4.511206 2.587084 2.247756 3.718905 42 H 8.877725 4.500891 2.596523 5.987653 6.030930 43 H 7.363169 2.555097 4.506532 5.765298 5.380618 44 H 4.130840 2.333221 6.146436 3.360555 2.075370 45 H 3.541965 3.867916 6.737307 2.709398 2.045881 46 H 4.208334 4.652232 5.517048 2.615970 5.170073 47 H 3.467254 4.384625 6.609527 3.938441 5.954732 48 H 4.613210 3.474713 4.914456 3.348184 5.237595 6 7 8 9 10 6 N 0.000000 7 N 2.261260 0.000000 8 N 4.473226 6.431978 0.000000 9 N 9.129012 11.227491 7.624293 0.000000 10 C 1.320054 1.359439 5.759633 9.917555 0.000000 11 C 2.203399 1.321514 5.649927 11.283807 2.088243 12 C 2.438239 3.602033 3.345511 9.962232 3.475030 13 C 3.300562 4.376012 2.955628 9.967349 4.273120 14 C 4.630520 5.868211 2.474326 10.036612 5.726808 15 C 5.748335 6.878710 3.182317 10.375267 6.761189 16 C 4.757059 6.436819 1.302951 8.885041 6.015932 17 C 6.083821 8.071679 2.305142 7.760273 7.401903 18 C 5.280938 7.384777 1.379649 6.862052 6.588004 19 C 8.206786 10.361158 6.482049 1.159859 9.080423 20 C 5.645609 7.873064 2.463317 5.387460 6.876463 21 C 6.530625 8.781654 3.726329 4.831209 7.723558 22 C 7.238004 9.493448 4.871030 3.508703 8.325221 23 C 7.162017 9.377501 5.079532 2.595296 8.154864 24 C 6.362450 8.529595 4.247542 3.509266 7.353031 25 C 5.553202 7.738412 2.868481 4.832022 6.673439 26 C 3.993149 4.275910 4.420622 11.308265 4.589789 27 C 4.333188 4.331921 5.187479 11.481990 4.665166 28 C 5.394961 4.861530 6.538540 12.796486 5.476054 29 C 6.088796 5.318959 7.208879 13.881515 6.153511 30 C 5.852659 5.269534 6.681957 13.747347 6.096316 31 C 4.873313 4.766619 5.351278 12.525999 5.363158 32 H 2.099295 2.151366 6.393626 9.637797 1.080836 33 H 3.231559 2.148743 6.123994 12.220106 3.147830 34 H 3.266527 5.015756 1.926262 8.129241 4.389295 35 H 5.106429 6.101075 3.316517 10.930730 6.141689 36 H 6.955568 8.969510 3.347919 7.718642 8.262789 37 H 6.896051 9.101305 4.065800 5.634875 8.114172 38 H 8.056473 10.295701 5.827853 3.491320 9.113718 39 H 6.623519 8.677791 4.887659 3.492277 7.492032 40 H 5.165370 7.235849 2.525475 5.645538 6.256133 41 H 4.125987 4.411592 4.937712 10.680994 4.472404 42 H 7.024831 6.025717 8.283588 14.884006 6.961187 43 H 6.651713 5.946840 7.440751 14.657083 6.869762 44 H 3.262659 3.968832 4.036931 10.875111 4.124938 45 H 2.522412 4.196071 2.737418 9.113451 3.756041 46 H 5.645119 6.910030 3.002226 9.651603 6.643056 47 H 6.656266 7.875449 3.486575 10.576403 7.732277 48 H 6.074692 6.861049 4.184836 11.331546 6.938824 11 12 13 14 15 11 C 0.000000 12 C 2.522697 0.000000 13 C 3.346020 1.553554 0.000000 14 C 4.760562 2.549277 1.563837 0.000000 15 C 5.839143 3.921330 2.560268 1.535517 0.000000 16 C 5.443015 2.968036 2.521211 1.506480 2.487523 17 C 7.220735 4.774873 4.810219 3.917145 4.683995 18 C 6.668206 4.355223 4.256217 3.668891 4.359705 19 C 10.329830 8.891758 8.888873 8.909368 9.277197 20 C 7.372228 5.318674 5.261176 4.931396 5.495153 21 C 8.340779 6.338542 6.491848 6.137533 6.787148 22 C 9.211584 7.410111 7.553887 7.334004 7.902595 23 C 9.215061 7.603507 7.587610 7.528095 7.942618 24 C 8.348032 6.779809 6.569652 6.589191 6.879324 25 C 7.383898 5.594636 5.322113 5.229821 5.568225 26 C 3.218302 2.512410 1.526218 2.538100 3.003521 27 C 3.605717 3.567757 2.533153 3.629264 3.682336 28 C 4.237357 4.702527 3.806446 4.778968 4.684994 29 C 4.539621 5.064372 4.351023 5.133810 5.126163 30 C 4.232489 4.383407 3.849072 4.427627 4.658851 31 C 3.575544 3.107884 2.562995 3.125096 3.625059 32 H 3.131892 4.461676 5.200902 6.636365 7.615710 33 H 1.080477 2.854922 3.538875 4.812999 5.838176 34 H 4.374644 2.655278 1.924544 2.488094 3.075889 35 H 4.872815 2.750069 2.166479 1.092112 2.154500 36 H 8.144692 5.732872 5.869239 4.953817 5.683910 37 H 8.578908 6.487845 6.781077 6.303470 7.067099 38 H 10.039219 8.262401 8.510257 8.263386 8.882999 39 H 8.601640 7.243069 6.914374 7.064445 7.216405 40 H 6.851519 5.129204 4.619232 4.608384 4.789561 41 H 3.912734 3.807851 2.725412 3.871173 3.833174 42 H 5.363109 6.108950 5.433878 6.185463 6.094027 43 H 4.887317 5.066482 4.698357 5.102202 5.371881 44 H 2.733737 1.090368 2.190345 2.807932 4.226854 45 H 3.309049 1.090315 2.180517 2.761887 4.198651 46 H 6.023354 4.220509 2.781776 2.169510 1.092032 47 H 6.795327 4.715393 3.510905 2.171532 1.092348 48 H 5.800455 4.242385 2.824861 2.173982 1.092277 16 17 18 19 20 16 C 0.000000 17 C 2.431310 0.000000 18 C 2.226560 1.365993 0.000000 19 C 7.734898 6.613667 5.702197 0.000000 20 C 3.596574 2.537512 1.474677 4.227601 0.000000 21 C 4.716936 3.034779 2.503547 3.719586 1.400249 22 C 5.972917 4.411633 3.775462 2.453550 2.420879 23 C 6.316444 5.202720 4.266767 1.435438 2.792164 24 C 5.538482 4.939348 3.764799 2.453796 2.421010 25 C 4.155870 3.756633 2.486852 3.720112 1.399861 26 C 3.866641 6.243137 5.748603 10.258986 6.749662 27 C 4.882219 7.240944 6.555057 10.498563 7.364211 28 C 6.137893 8.534806 7.909094 11.834425 8.745733 29 C 6.585739 8.991415 8.551400 12.879926 9.539369 30 C 5.874185 8.214115 7.955371 12.694224 9.079982 31 C 4.527783 6.848292 6.598244 11.451468 7.747380 32 H 6.812059 8.021243 7.118926 8.895927 7.198807 33 H 5.697761 7.609086 7.193413 11.234927 8.049725 34 H 2.453055 4.195356 3.175590 7.072111 3.772414 35 H 2.120049 4.267304 4.329117 9.790061 5.699089 36 H 3.489713 1.079779 2.208777 6.611400 2.940065 37 H 4.822891 2.753572 2.729224 4.584745 2.161136 38 H 6.859522 5.077136 4.648616 2.675367 3.403675 39 H 6.179926 5.875686 4.633381 2.675759 3.403980 40 H 3.778653 4.023017 2.686506 4.593607 2.150935 41 H 4.904139 7.143549 6.283612 9.740665 6.905707 42 H 7.650930 10.059225 9.629243 13.898586 10.611271 43 H 6.517778 8.773177 8.654886 13.585962 9.854572 44 H 3.356354 5.095715 4.951279 9.788012 6.059522 45 H 2.579432 3.930832 3.509003 8.030006 4.423353 46 H 2.771823 4.805837 4.202455 8.590607 5.102931 47 H 2.697430 4.501061 4.416729 9.468518 5.611711 48 H 3.440357 5.716485 5.412525 10.249762 6.538533 21 22 23 24 25 21 C 0.000000 22 C 1.385601 0.000000 23 C 2.407634 1.399689 0.000000 24 C 2.789238 2.426707 1.399143 0.000000 25 C 2.414395 2.789160 2.407570 1.386120 0.000000 26 C 8.005948 9.042535 8.998219 7.904932 6.702741 27 C 8.679039 9.581327 9.337886 8.132100 7.056911 28 C 10.062237 10.964631 10.698410 9.472480 8.421703 29 C 10.818412 11.820492 11.681144 10.510678 9.378402 30 C 10.293839 11.396462 11.419703 10.343339 9.121440 31 C 8.937342 10.064399 10.147816 9.122083 7.867782 32 H 7.957044 8.390663 8.114905 7.366042 6.877765 33 H 9.046869 10.005221 10.067564 9.182820 8.135378 34 H 5.091802 5.978454 5.818410 4.709329 3.526943 35 H 6.793380 8.061472 8.385726 7.534695 6.162448 36 H 2.942638 4.261983 5.272402 5.281502 4.281303 37 H 1.084398 2.133403 3.385691 3.873400 3.401978 38 H 2.146851 1.083862 2.157578 3.408483 3.872997 39 H 3.873212 3.408592 2.157019 1.083981 2.147638 40 H 3.395687 3.872712 3.390751 2.142443 1.083569 41 H 8.239222 9.026582 8.651205 7.392675 6.419325 42 H 11.896415 12.887350 12.719997 11.529886 10.419536 43 H 11.021428 12.176223 12.282820 11.252794 9.998157 44 H 6.996843 8.149190 8.469548 7.717634 6.493470 45 H 5.341674 6.429136 6.724697 6.024326 4.851571 46 H 6.461669 7.448825 7.319209 6.159544 4.928059 47 H 6.817036 7.974616 8.117512 7.145033 5.828661 48 H 7.844152 8.946299 8.938149 7.824761 6.542675 26 27 28 29 30 26 C 0.000000 27 C 1.393748 0.000000 28 C 2.405792 1.385308 0.000000 29 C 2.825208 2.428902 1.384949 0.000000 30 C 2.443017 2.785968 2.380735 1.390395 0.000000 31 C 1.394882 2.378963 2.720502 2.394065 1.384310 32 H 5.559925 5.492956 6.270485 7.037906 7.091329 33 H 3.049726 3.543367 3.918160 3.899734 3.445975 34 H 3.196775 3.609144 4.993486 5.876984 5.634941 35 H 2.758447 4.040150 4.998687 5.055738 4.099506 36 H 7.296786 8.316136 9.604964 10.031207 9.209428 37 H 8.304609 9.118410 10.487228 11.129024 10.480123 38 H 10.013857 10.597462 11.981646 12.807376 12.337626 39 H 8.132003 8.174737 9.462068 10.593068 10.567352 40 H 5.898323 6.137701 7.480761 8.486358 8.320415 41 H 2.146034 1.081634 2.145995 3.402901 3.867496 42 H 3.908187 3.404874 2.147691 1.083161 2.162227 43 H 3.410123 3.868862 3.377271 2.162207 1.083386 44 H 2.752627 3.992856 4.928405 4.987658 4.058986 45 H 3.461355 4.469144 5.690063 6.121635 5.430964 46 H 3.332389 3.678419 4.770661 5.476108 5.248275 47 H 4.010182 4.743010 5.666739 5.989945 5.425507 48 H 2.668760 3.205897 3.956682 4.270921 3.875588 31 32 33 34 35 31 C 0.000000 32 H 6.400027 0.000000 33 H 2.983900 4.162712 0.000000 34 H 4.434781 5.025115 4.939652 0.000000 35 H 2.823863 7.125634 4.718032 3.490946 0.000000 36 H 7.845951 8.835311 8.537920 5.235584 5.212378 37 H 9.101464 8.414800 9.218521 5.622279 6.806272 38 H 10.990926 9.137132 10.836957 6.999174 8.928243 39 H 9.422565 7.413925 9.462995 4.995956 8.072192 40 H 7.124768 6.524832 7.563165 2.752402 5.623860 41 H 3.367020 5.154844 4.126314 3.169551 4.522639 42 H 3.386795 7.796359 4.661734 6.930399 6.063025 43 H 2.135602 7.883891 3.961868 6.556512 4.572206 44 H 2.821628 5.160996 2.696274 3.633671 2.562677 45 H 4.113834 4.605323 3.796740 2.539843 3.070283 46 H 4.258932 7.389771 6.180073 2.647915 3.061402 47 H 4.432673 8.586440 6.758214 3.889096 2.512497 48 H 3.076742 7.833392 5.640737 3.742933 2.474023 36 37 38 39 40 36 H 0.000000 37 H 2.336611 0.000000 38 H 4.726909 2.457387 0.000000 39 H 6.291863 4.957340 4.303470 0.000000 40 H 4.747484 4.298100 4.956556 2.472113 0.000000 41 H 8.219285 8.790099 10.065029 7.332823 5.455411 42 H 11.095133 12.212094 13.878740 11.571510 9.507790 43 H 9.719442 11.124015 13.085620 11.529201 9.238653 44 H 5.985809 7.000210 8.945383 8.242334 6.075928 45 H 4.836352 5.447343 7.241143 6.598890 4.561278 46 H 5.816697 6.899153 8.475766 6.380799 4.040715 47 H 5.393028 7.007446 8.908439 7.556048 5.157851 48 H 6.714301 8.125855 9.936799 8.085801 5.700250 41 42 43 44 45 41 H 0.000000 42 H 4.287891 0.000000 43 H 4.950474 2.518494 0.000000 44 H 4.475669 5.984606 4.538782 0.000000 45 H 4.538509 7.176800 6.087514 1.771955 0.000000 46 H 3.518037 6.435984 6.082704 4.762079 4.411306 47 H 4.911887 6.909398 6.005930 4.906908 4.853003 48 H 3.563915 5.172154 4.573774 4.424127 4.756249 46 47 48 46 H 0.000000 47 H 1.775961 0.000000 48 H 1.774635 1.771162 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2319118 0.0729734 0.0655470 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.4779238495 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4354675836 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-13308.chk" B after Tr= 0.000011 0.000023 -0.000022 Rot= 1.000000 -0.000001 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 7.33D-15 for 3657. Iteration 1 A*A^-1 deviation from orthogonality is 2.80D-15 for 3644 3432. Iteration 1 A^-1*A deviation from unit magnitude is 7.11D-15 for 3657. Iteration 1 A^-1*A deviation from orthogonality is 2.24D-15 for 3665 3575. Error on total polarization charges = 0.01037 SCF Done: E(RwB97XD) = -1794.99735037 A.U. after 5 cycles NFock= 5 Conv=0.32D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000117 0.000002194 0.000001504 2 9 0.000000241 0.000002000 0.000001301 3 9 -0.000001529 -0.000000495 -0.000000681 4 8 -0.000000464 -0.000000600 -0.000000594 5 7 0.000001906 0.000000118 -0.000000053 6 7 0.000001457 -0.000001244 -0.000000893 7 7 0.000001929 -0.000001305 -0.000000608 8 7 -0.000000157 0.000000387 0.000000832 9 7 -0.000000278 -0.000002958 -0.000002078 10 6 0.000002408 -0.000001735 -0.000000389 11 6 0.000001644 -0.000001032 0.000000729 12 6 0.000000661 0.000000129 0.000000526 13 6 -0.000000120 0.000001140 0.000000250 14 6 -0.000000377 0.000001337 0.000000248 15 6 -0.000001612 0.000001585 0.000000859 16 6 0.000000082 0.000000215 0.000000829 17 6 -0.000000002 0.000001048 0.000000965 18 6 0.000000185 0.000000597 -0.000000788 19 6 0.000000087 -0.000002935 -0.000001386 20 6 -0.000000139 -0.000000281 -0.000000346 21 6 0.000000332 -0.000000351 -0.000000233 22 6 0.000000660 -0.000001142 -0.000000589 23 6 0.000000084 -0.000001461 -0.000001036 24 6 -0.000000631 -0.000001807 -0.000000863 25 6 -0.000000879 -0.000000767 -0.000001059 26 6 -0.000000135 0.000000147 0.000000563 27 6 -0.000000951 0.000000035 -0.000000346 28 6 -0.000001514 0.000000183 -0.000000286 29 6 -0.000000491 0.000000724 0.000000300 30 6 -0.000000124 0.000001360 0.000000548 31 6 -0.000000333 0.000000981 0.000000621 32 1 0.000002477 -0.000002270 -0.000000925 33 1 0.000001960 -0.000000054 0.000000463 34 1 -0.000000635 -0.000000197 -0.000000284 35 1 -0.000000168 0.000001760 0.000000936 36 1 0.000000412 0.000001479 0.000001075 37 1 0.000000921 0.000000096 0.000000266 38 1 0.000000907 -0.000001098 -0.000000584 39 1 -0.000000967 -0.000002186 -0.000001664 40 1 -0.000001093 -0.000000988 -0.000000771 41 1 -0.000001039 -0.000000663 -0.000000528 42 1 -0.000001075 0.000000724 0.000000440 43 1 -0.000000132 0.000001913 0.000001200 44 1 0.000001351 0.000000754 0.000000891 45 1 0.000001315 0.000000471 0.000000254 46 1 -0.000002021 0.000000771 -0.000000018 47 1 -0.000002196 0.000001796 0.000000745 48 1 -0.000001839 0.000001622 0.000000655 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002958 RMS 0.000001105 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000000700 RMS 0.000000163 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= -8.80D-10 DEPred=-9.60D-10 R= 9.17D-01 Trust test= 9.17D-01 RLast= 3.54D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 -1 0 0 0 -1 0 0 -1 -1 0 -1 0 -1 -1 ITU= 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 -1 0 ITU= -1 0 -1 0 0 0 -1 0 0 -1 -1 0 0 0 -1 0 0 0 -1 0 ITU= 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 0 0 -1 -1 ITU= 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 -1 0 0 -1 -1 0 0 -1 Eigenvalues --- 0.00011 0.00222 0.00288 0.00424 0.00694 Eigenvalues --- 0.00810 0.00854 0.00996 0.01175 0.01498 Eigenvalues --- 0.01606 0.01691 0.01782 0.01798 0.01874 Eigenvalues --- 0.01936 0.01989 0.02011 0.02089 0.02150 Eigenvalues --- 0.02187 0.02193 0.02246 0.02302 0.02332 Eigenvalues --- 0.02370 0.02555 0.02661 0.02747 0.02954 Eigenvalues --- 0.03135 0.03434 0.04068 0.04343 0.04530 Eigenvalues --- 0.04763 0.05021 0.05112 0.05202 0.05270 Eigenvalues --- 0.05505 0.05653 0.06012 0.06680 0.06775 Eigenvalues --- 0.07499 0.08022 0.08601 0.09538 0.10311 Eigenvalues --- 0.10803 0.12260 0.12806 0.13284 0.13621 Eigenvalues --- 0.13961 0.14272 0.14681 0.14794 0.15012 Eigenvalues --- 0.15403 0.15549 0.15891 0.15976 0.16419 Eigenvalues --- 0.16573 0.17703 0.18472 0.19206 0.19792 Eigenvalues --- 0.20077 0.20637 0.21281 0.21561 0.21697 Eigenvalues --- 0.21969 0.22469 0.22820 0.23366 0.23827 Eigenvalues --- 0.23924 0.24361 0.25216 0.26004 0.26634 Eigenvalues --- 0.27121 0.27440 0.29115 0.29328 0.29891 Eigenvalues --- 0.30449 0.31609 0.32764 0.33268 0.33419 Eigenvalues --- 0.33593 0.34069 0.34502 0.34818 0.34884 Eigenvalues --- 0.35196 0.35281 0.35357 0.35411 0.35580 Eigenvalues --- 0.35648 0.35784 0.35942 0.36410 0.36694 Eigenvalues --- 0.37111 0.37382 0.38101 0.38351 0.39550 Eigenvalues --- 0.40107 0.42074 0.42244 0.43035 0.44644 Eigenvalues --- 0.45099 0.45629 0.46448 0.46741 0.47475 Eigenvalues --- 0.48065 0.49342 0.49703 0.50083 0.51115 Eigenvalues --- 0.52037 0.53303 0.53497 0.55941 0.57709 Eigenvalues --- 0.60104 0.63739 1.25282 En-DIIS/RFO-DIIS IScMMF= 0 using points: 219 218 217 216 215 RFO step: Lambda=-1.30446641D-11. DidBck=T Rises=F RFO-DIIS coefs: 0.20974 0.02194 -0.04288 0.03865 0.77256 Iteration 1 RMS(Cart)= 0.00001245 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27539 0.00000 0.00000 0.00000 0.00000 3.27539 R2 3.24657 0.00000 0.00000 0.00000 0.00000 3.24657 R3 2.55986 0.00000 0.00000 0.00000 0.00000 2.55986 R4 2.54146 0.00000 0.00000 0.00000 0.00000 2.54146 R5 2.65406 0.00000 0.00000 0.00000 0.00000 2.65406 R6 1.84110 0.00000 0.00000 0.00000 0.00000 1.84110 R7 2.55558 0.00000 0.00000 0.00000 0.00000 2.55559 R8 2.54013 0.00000 0.00000 0.00000 0.00000 2.54013 R9 2.73568 0.00000 0.00000 0.00000 0.00000 2.73568 R10 2.49454 0.00000 0.00000 0.00000 0.00000 2.49454 R11 2.56897 0.00000 0.00000 0.00000 0.00000 2.56897 R12 2.49730 0.00000 0.00000 0.00000 0.00000 2.49730 R13 2.46222 0.00000 0.00000 0.00000 0.00000 2.46222 R14 2.60716 0.00000 0.00000 0.00000 0.00000 2.60716 R15 2.19182 0.00000 0.00000 0.00000 0.00000 2.19182 R16 2.04248 0.00000 0.00000 0.00000 0.00000 2.04248 R17 2.04181 0.00000 0.00000 0.00000 0.00000 2.04181 R18 2.93579 0.00000 0.00000 0.00000 0.00000 2.93579 R19 2.06050 0.00000 0.00000 0.00000 0.00000 2.06050 R20 2.06040 0.00000 0.00000 0.00000 0.00000 2.06040 R21 2.95522 0.00000 0.00000 0.00000 0.00000 2.95522 R22 2.88413 0.00000 0.00000 0.00000 0.00000 2.88413 R23 2.90171 0.00000 0.00000 0.00000 0.00000 2.90170 R24 2.84683 0.00000 0.00000 0.00000 0.00000 2.84683 R25 2.06379 0.00000 0.00000 0.00000 0.00000 2.06379 R26 2.06364 0.00000 0.00000 0.00000 0.00000 2.06364 R27 2.06424 0.00000 0.00000 0.00000 0.00000 2.06424 R28 2.06410 0.00000 0.00000 0.00000 0.00000 2.06410 R29 2.58135 0.00000 0.00000 0.00000 0.00000 2.58135 R30 2.04049 0.00000 0.00000 0.00000 0.00000 2.04049 R31 2.78674 0.00000 0.00000 0.00000 0.00000 2.78673 R32 2.71258 0.00000 0.00000 0.00000 0.00000 2.71259 R33 2.64609 0.00000 0.00000 0.00000 0.00000 2.64608 R34 2.64535 0.00000 0.00000 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0.00000 1.86063 A3 1.91280 0.00000 0.00000 0.00000 0.00000 1.91279 A4 2.11298 0.00000 0.00000 0.00000 0.00000 2.11298 A5 2.25553 0.00000 0.00000 0.00000 0.00000 2.25554 A6 1.78838 0.00000 0.00000 0.00000 0.00000 1.78838 A7 1.78572 0.00000 0.00000 0.00000 0.00000 1.78572 A8 1.95767 0.00000 0.00000 0.00000 0.00000 1.95767 A9 2.00894 0.00000 0.00000 0.00000 0.00000 2.00893 A10 2.12277 0.00000 0.00000 0.00000 0.00000 2.12277 A11 2.15146 0.00000 0.00000 0.00000 0.00000 2.15146 A12 1.92894 0.00000 0.00000 0.00000 0.00000 1.92894 A13 2.14437 0.00000 0.00000 0.00000 0.00000 2.14437 A14 2.20985 0.00000 0.00000 0.00000 0.00000 2.20985 A15 1.95449 0.00000 0.00000 0.00000 0.00000 1.95449 A16 1.90065 0.00000 0.00000 0.00000 0.00000 1.90065 A17 1.86028 0.00000 0.00000 0.00000 0.00000 1.86027 A18 1.93134 0.00000 0.00000 0.00000 0.00000 1.93133 A19 1.91787 0.00000 0.00000 0.00000 0.00001 1.91788 A20 1.89709 0.00000 0.00000 0.00000 0.00000 1.89709 A21 1.91354 0.00000 0.00000 0.00000 0.00000 1.91354 A22 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Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000049 0.000006 NO RMS Displacement 0.000012 0.000004 NO Predicted change in Energy=-1.931174D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992914 7.927666 6.677238 2 9 0 -2.007026 10.812341 2.835653 3 9 0 2.412027 9.469440 -0.000112 4 8 0 1.072978 8.393441 4.471214 5 7 0 1.117254 11.169694 5.084445 6 7 0 2.151752 10.906543 5.914767 7 7 0 2.699688 12.550816 4.462380 8 7 0 -0.511389 7.358193 6.486226 9 7 0 3.789819 4.281911 11.978580 10 6 0 3.071517 11.759299 5.503207 11 6 0 1.464099 12.145293 4.227286 12 6 0 -0.104895 10.396153 5.145309 13 6 0 -0.064492 9.169030 4.193432 14 6 0 -1.365206 8.319453 4.372162 15 6 0 -1.373773 7.104253 3.433533 16 6 0 -1.499391 7.859309 5.800358 17 6 0 -2.209270 7.235639 8.040531 18 6 0 -0.890950 7.007098 7.765326 19 6 0 2.997871 4.744264 11.268424 20 6 0 0.109685 6.428976 8.681390 21 6 0 -0.108392 6.398451 10.064215 22 6 0 0.832833 5.843612 10.916354 23 6 0 2.017523 5.316183 10.389612 24 6 0 2.251293 5.348940 9.010526 25 6 0 1.300605 5.902606 8.167332 26 6 0 0.062451 9.652389 2.751354 27 6 0 1.187976 9.325460 1.997134 28 6 0 1.313251 9.799678 0.701564 29 6 0 0.352931 10.600260 0.105800 30 6 0 -0.775608 10.932575 0.846856 31 6 0 -0.899274 10.457748 2.141290 32 1 0 4.042589 11.816614 5.974313 33 1 0 0.794646 12.524692 3.468788 34 1 0 0.904672 7.946537 5.320419 35 1 0 -2.219805 8.957047 4.135848 36 1 0 -2.757786 7.022015 8.945748 37 1 0 -1.011569 6.825568 10.485832 38 1 0 0.658250 5.825454 11.985908 39 1 0 3.170014 4.940454 8.605426 40 1 0 1.475424 5.924280 7.098178 41 1 0 1.961288 8.705442 2.430146 42 1 0 0.485433 10.953794 -0.909432 43 1 0 -1.558935 11.555847 0.432543 44 1 0 -0.946214 11.045188 4.900687 45 1 0 -0.210307 10.061459 6.177614 46 1 0 -0.494601 6.482333 3.614658 47 1 0 -2.270382 6.502899 3.599936 48 1 0 -1.365050 7.426667 2.389961 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.904193 0.000000 3 F 8.727970 5.419684 0.000000 4 O 4.649189 4.244121 4.789946 0.000000 5 N 5.471857 3.865992 5.515434 2.843518 0.000000 6 N 5.993551 5.175448 6.092520 3.092455 1.352358 7 N 7.660602 5.274628 5.430604 4.464306 2.190561 8 N 2.553184 5.243544 7.421341 2.764458 4.375501 9 N 9.348862 12.642905 13.126227 8.980337 10.105111 10 C 7.268912 5.814136 5.997074 4.048230 2.083781 11 C 6.607239 3.970153 5.092116 3.780062 1.344178 12 C 4.096448 3.020898 5.802503 2.419223 1.447660 13 C 4.035583 2.884004 4.879467 1.404470 2.488591 14 C 2.848913 2.997880 5.891243 2.441317 3.846275 15 C 3.717694 3.808988 5.631724 2.953875 5.045645 16 C 1.733263 4.215159 7.178939 2.944317 4.279955 17 C 1.718012 6.318581 9.539297 4.985347 5.939781 18 C 2.539612 6.326703 8.790609 4.078006 5.342959 19 C 8.191614 11.531791 12.233169 7.951338 9.113972 20 C 3.986077 7.607036 9.482282 4.744748 6.035530 21 C 4.704315 8.679824 10.820081 6.054525 7.004647 22 C 6.078628 9.902060 11.610758 6.935353 7.903114 23 C 6.760624 10.171876 11.196050 6.737145 7.951030 24 C 6.292516 9.279606 9.909387 5.591312 7.112056 25 C 4.975495 7.966977 8.981353 4.462887 6.105738 26 C 5.265215 2.373885 3.622781 2.358820 2.976262 27 C 6.429389 3.622426 2.346918 2.646310 3.596900 28 C 7.599748 4.074808 1.344885 4.030570 4.596194 29 C 7.843548 3.614757 2.351563 4.944225 5.069058 30 C 6.923820 2.342255 3.608204 4.795878 4.647183 31 C 5.599952 1.354618 4.065350 3.685062 3.638050 32 H 8.069469 6.888948 6.622817 4.774517 3.125374 33 H 6.765531 3.344005 4.897321 4.260230 2.133176 34 H 4.127044 4.781724 5.735800 0.974268 3.238768 35 H 2.848857 2.275500 6.230777 3.357460 4.114803 36 H 2.453900 7.229349 10.618158 6.047894 6.865045 37 H 4.432350 8.683924 11.343107 6.555851 7.251090 38 H 6.777335 10.756390 12.649863 7.952181 8.740812 39 H 7.114985 9.724767 9.754052 5.780345 7.444096 40 H 4.914955 7.361367 7.989437 3.627625 5.630078 41 H 6.571670 4.511206 2.587086 2.247754 3.718902 42 H 8.877720 4.500891 2.596524 5.987651 6.030951 43 H 7.363166 2.555097 4.506532 5.765296 5.380640 44 H 4.130866 2.333218 6.146429 3.360557 2.075372 45 H 3.541976 3.867911 6.737315 2.709410 2.045880 46 H 4.208320 4.652230 5.517051 2.615975 5.170077 47 H 3.467247 4.384607 6.609514 3.938443 5.954731 48 H 4.613208 3.474704 4.914436 3.348170 5.237588 6 7 8 9 10 6 N 0.000000 7 N 2.261260 0.000000 8 N 4.473217 6.431975 0.000000 9 N 9.129011 11.227485 7.624294 0.000000 10 C 1.320054 1.359439 5.759625 9.917548 0.000000 11 C 2.203398 1.321514 5.649928 11.283808 2.088243 12 C 2.438242 3.602034 3.345519 9.962246 3.475033 13 C 3.300558 4.376014 2.955630 9.967355 4.273120 14 C 4.630514 5.868214 2.474326 10.036615 5.726807 15 C 5.748327 6.878710 3.182314 10.375265 6.761184 16 C 4.757055 6.436823 1.302951 8.885041 6.015931 17 C 6.083825 8.071687 2.305143 7.760271 7.401907 18 C 5.280935 7.384777 1.379649 6.862052 6.588000 19 C 8.206780 10.361149 6.482049 1.159859 9.080412 20 C 5.645604 7.873060 2.463315 5.387461 6.876456 21 C 6.530624 8.781654 3.726328 4.831209 7.723555 22 C 7.238003 9.493445 4.871029 3.508704 8.325216 23 C 7.162009 9.377491 5.079531 2.595298 8.154852 24 C 6.362435 8.529578 4.247541 3.509268 7.353011 25 C 5.553187 7.738397 2.868479 4.832024 6.673421 26 C 3.993152 4.275922 4.420621 11.308271 4.589797 27 C 4.333190 4.331931 5.187478 11.481996 4.665173 28 C 5.394971 4.861553 6.538537 12.796493 5.476074 29 C 6.088815 5.318997 7.208876 13.881522 6.153543 30 C 5.852679 5.269574 6.681954 13.747354 6.096348 31 C 4.873326 4.766647 5.351276 12.526006 5.363180 32 H 2.099295 2.151366 6.393614 9.637783 1.080836 33 H 3.231557 2.148743 6.123999 12.220109 3.147829 34 H 3.266511 5.015745 1.926262 8.129248 4.389281 35 H 5.106427 6.101083 3.316518 10.930733 6.141692 36 H 6.955571 8.969518 3.347920 7.718638 8.262792 37 H 6.896056 9.101311 4.065798 5.634875 8.114176 38 H 8.056474 10.295700 5.827852 3.491318 9.113715 39 H 6.623497 8.677766 4.887658 3.492278 7.492003 40 H 5.165348 7.235829 2.525474 5.645540 6.256108 41 H 4.125979 4.411588 4.937711 10.680999 4.472399 42 H 7.024852 6.025759 8.283584 14.884013 6.961222 43 H 6.651735 5.946883 7.440748 14.657090 6.869797 44 H 3.262665 3.968833 4.036947 10.875132 4.124943 45 H 2.522415 4.196069 2.737433 9.113473 3.756043 46 H 5.645114 6.910035 3.002218 9.651596 6.643055 47 H 6.656260 7.875450 3.486582 10.576412 7.732275 48 H 6.074676 6.861043 4.184831 11.331539 6.938813 11 12 13 14 15 11 C 0.000000 12 C 2.522697 0.000000 13 C 3.346024 1.553555 0.000000 14 C 4.760568 2.549279 1.563836 0.000000 15 C 5.839148 3.921330 2.560267 1.535516 0.000000 16 C 5.443022 2.968044 2.521213 1.506480 2.487518 17 C 7.220747 4.774888 4.810223 3.917146 4.683988 18 C 6.668210 4.355234 4.256220 3.668890 4.359700 19 C 10.329827 8.891769 8.888877 8.909369 9.277195 20 C 7.372229 5.318684 5.261178 4.931395 5.495148 21 C 8.340783 6.338554 6.491851 6.137532 6.787141 22 C 9.211585 7.410123 7.553891 7.334004 7.902590 23 C 9.215058 7.603517 7.587613 7.528094 7.942615 24 C 8.348022 6.779814 6.569653 6.589191 6.879322 25 C 7.383890 5.594642 5.322114 5.229820 5.568223 26 C 3.218316 2.512411 1.526217 2.538098 3.003515 27 C 3.605728 3.567759 2.533154 3.629263 3.682331 28 C 4.237378 4.702530 3.806446 4.778963 4.684983 29 C 4.539655 5.064377 4.351023 5.133802 5.126147 30 C 4.232527 4.383412 3.849071 4.427619 4.658835 31 C 3.575572 3.107887 2.562995 3.125090 3.625047 32 H 3.131892 4.461680 5.200900 6.636360 7.615701 33 H 1.080477 2.854921 3.538883 4.813011 5.838188 34 H 4.374637 2.655279 1.924543 2.488093 3.075889 35 H 4.872825 2.750069 2.166478 1.092112 2.154498 36 H 8.144703 5.732886 5.869243 4.953819 5.683904 37 H 8.578916 6.487859 6.781081 6.303468 7.067091 38 H 10.039222 8.262414 8.510261 8.263386 8.882993 39 H 8.601625 7.243071 6.914374 7.064445 7.216405 40 H 6.851507 5.129206 4.619230 4.608384 4.789560 41 H 3.912733 3.807850 2.725413 3.871173 3.833174 42 H 5.363145 6.108955 5.433877 6.185455 6.094010 43 H 4.887356 5.066486 4.698355 5.102193 5.371863 44 H 2.733735 1.090369 2.190345 2.807939 4.226856 45 H 3.309045 1.090315 2.180521 2.761890 4.198655 46 H 6.023365 4.220515 2.781782 2.169511 1.092033 47 H 6.795331 4.715394 3.510904 2.171531 1.092348 48 H 5.800455 4.242378 2.824852 2.173979 1.092277 16 17 18 19 20 16 C 0.000000 17 C 2.431310 0.000000 18 C 2.226558 1.365993 0.000000 19 C 7.734897 6.613665 5.702197 0.000000 20 C 3.596571 2.537510 1.474676 4.227603 0.000000 21 C 4.716934 3.034777 2.503546 3.719587 1.400248 22 C 5.972915 4.411631 3.775461 2.453551 2.420879 23 C 6.316442 5.202718 4.266766 1.435439 2.792164 24 C 5.538480 4.939347 3.764798 2.453797 2.421011 25 C 4.155867 3.756631 2.486851 3.720114 1.399861 26 C 3.866641 6.243139 5.748604 10.258990 6.749663 27 C 4.882218 7.240945 6.555057 10.498567 7.364211 28 C 6.137889 8.534804 7.909092 11.834428 8.745731 29 C 6.585735 8.991413 8.551397 12.879930 9.539367 30 C 5.874181 8.214115 7.955369 12.694228 9.079982 31 C 4.527781 6.848293 6.598244 11.451472 7.747380 32 H 6.812054 8.021243 7.118917 8.895909 7.198795 33 H 5.697773 7.609101 7.193421 11.234928 8.049729 34 H 2.453053 4.195357 3.175590 7.072115 3.772416 35 H 2.120051 4.267307 4.329118 9.790063 5.699089 36 H 3.489714 1.079779 2.208777 6.611397 2.940063 37 H 4.822889 2.753569 2.729222 4.584745 2.161135 38 H 6.859520 5.077135 4.648615 2.675366 3.403675 39 H 6.179924 5.875685 4.633381 2.675759 3.403980 40 H 3.778651 4.023017 2.686505 4.593608 2.150935 41 H 4.904138 7.143549 6.283612 9.740667 6.905706 42 H 7.650924 10.059222 9.629240 13.898590 10.611269 43 H 6.517773 8.773176 8.654884 13.585966 9.854571 44 H 3.356372 5.095743 4.951301 9.788030 6.059542 45 H 2.579443 3.930849 3.509020 8.030026 4.423372 46 H 2.771814 4.805821 4.202442 8.590599 5.102919 47 H 2.697430 4.501058 4.416731 9.468527 5.611716 48 H 3.440353 5.716480 5.412518 10.249755 6.538525 21 22 23 24 25 21 C 0.000000 22 C 1.385601 0.000000 23 C 2.407634 1.399689 0.000000 24 C 2.789237 2.426707 1.399143 0.000000 25 C 2.414394 2.789160 2.407570 1.386120 0.000000 26 C 8.005950 9.042538 8.998221 7.904931 6.702739 27 C 8.679040 9.581329 9.337888 8.132098 7.056908 28 C 10.062238 10.964633 10.698411 9.472478 8.421699 29 C 10.818413 11.820494 11.681145 10.510675 9.378398 30 C 10.293841 11.396465 11.419704 10.343337 9.121437 31 C 8.937344 10.064402 10.147818 9.122083 7.867780 32 H 7.957037 8.390653 8.114885 7.366013 6.877740 33 H 9.046876 10.005225 10.067564 9.182816 8.135376 34 H 5.091804 5.978456 5.818413 4.709330 3.526944 35 H 6.793380 8.061472 8.385726 7.534695 6.162447 36 H 2.942633 4.261979 5.272399 5.281500 4.281302 37 H 1.084398 2.133402 3.385690 3.873399 3.401977 38 H 2.146851 1.083862 2.157577 3.408482 3.872996 39 H 3.873211 3.408591 2.157019 1.083981 2.147639 40 H 3.395686 3.872711 3.390751 2.142443 1.083568 41 H 8.239222 9.026583 8.651205 7.392673 6.419322 42 H 11.896416 12.887352 12.719999 11.529884 10.419532 43 H 11.021430 12.176225 12.282821 11.252792 9.998153 44 H 6.996866 8.149212 8.469566 7.717647 6.493483 45 H 5.341692 6.429154 6.724715 6.024342 4.851586 46 H 6.461655 7.448812 7.319200 6.159538 4.928051 47 H 6.817038 7.974620 8.117520 7.145043 5.828670 48 H 7.844143 8.946291 8.938141 7.824753 6.542667 26 27 28 29 30 26 C 0.000000 27 C 1.393749 0.000000 28 C 2.405792 1.385308 0.000000 29 C 2.825208 2.428901 1.384949 0.000000 30 C 2.443017 2.785968 2.380735 1.390394 0.000000 31 C 1.394882 2.378964 2.720502 2.394065 1.384310 32 H 5.559931 5.492961 6.270502 7.037936 7.091359 33 H 3.049745 3.543382 3.918186 3.899774 3.446022 34 H 3.196773 3.609143 4.993484 5.876982 5.634938 35 H 2.758445 4.040148 4.998681 5.055730 4.099498 36 H 7.296789 8.316137 9.604964 10.031206 9.209428 37 H 8.304612 9.118412 10.487231 11.129026 10.480126 38 H 10.013860 10.597465 11.981649 12.807380 12.337631 39 H 8.132000 8.174734 9.462064 10.593064 10.567348 40 H 5.898319 6.137695 7.480754 8.486350 8.320408 41 H 2.146035 1.081635 2.145996 3.402901 3.867497 42 H 3.908187 3.404874 2.147691 1.083161 2.162226 43 H 3.410122 3.868862 3.377271 2.162207 1.083386 44 H 2.752621 3.992849 4.928398 4.987653 4.058982 45 H 3.461357 4.469150 5.690069 6.121640 5.430966 46 H 3.332394 3.678426 4.770662 5.476104 5.248270 47 H 4.010174 4.743002 5.666722 5.989919 5.425480 48 H 2.668745 3.205881 3.956660 4.270895 3.875565 31 32 33 34 35 31 C 0.000000 32 H 6.400047 0.000000 33 H 2.983936 4.162712 0.000000 34 H 4.434778 5.025097 4.939650 0.000000 35 H 2.823857 7.125634 4.718047 3.490944 0.000000 36 H 7.845953 8.835311 8.537934 5.235585 5.212381 37 H 9.101468 8.414800 9.218532 5.622281 6.806271 38 H 10.990930 9.137124 10.836961 6.999176 8.928243 39 H 9.422562 7.413887 9.462985 4.995956 8.072192 40 H 7.124764 6.524800 7.563158 2.752400 5.623859 41 H 3.367021 5.154836 4.126318 3.169550 4.522639 42 H 3.386795 7.796395 4.661775 6.930397 6.063016 43 H 2.135601 7.883926 3.961917 6.556509 4.572196 44 H 2.821623 5.161001 2.696268 3.633675 2.562683 45 H 4.113834 4.605326 3.796734 2.539854 3.070280 46 H 4.258931 7.389765 6.180091 2.647919 3.061401 47 H 4.432654 8.586434 6.758224 3.889102 2.512489 48 H 3.076725 7.833376 5.640745 3.742924 2.474023 36 37 38 39 40 36 H 0.000000 37 H 2.336605 0.000000 38 H 4.726906 2.457388 0.000000 39 H 6.291862 4.957339 4.303469 0.000000 40 H 4.747484 4.298098 4.956556 2.472113 0.000000 41 H 8.219286 8.790101 10.065030 7.332819 5.455405 42 H 11.095131 12.212096 13.878744 11.571506 9.507782 43 H 9.719441 11.124017 13.085624 11.529197 9.238646 44 H 5.985836 7.000236 8.945406 8.242342 6.075936 45 H 4.836366 5.447362 7.241161 6.598903 4.561291 46 H 5.816682 6.899137 8.475753 6.380796 4.040710 47 H 5.393028 7.007445 8.908442 7.556062 5.157864 48 H 6.714298 8.125847 9.936792 8.085793 5.700243 41 42 43 44 45 41 H 0.000000 42 H 4.287892 0.000000 43 H 4.950475 2.518493 0.000000 44 H 4.475662 5.984601 4.538778 0.000000 45 H 4.538516 7.176806 6.087515 1.771955 0.000000 46 H 3.518049 6.435978 6.082697 4.762086 4.411316 47 H 4.911888 6.909370 6.005899 4.906909 4.853008 48 H 3.563903 5.172128 4.573752 4.424122 4.756246 46 47 48 46 H 0.000000 47 H 1.775962 0.000000 48 H 1.774635 1.771162 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2319114 0.0729734 0.0655470 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.4772419022 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4347856932 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-13308.chk" B after Tr= -0.000003 -0.000001 -0.000001 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 6.44D-15 for 3644. Iteration 1 A*A^-1 deviation from orthogonality is 2.80D-15 for 3644 3432. Iteration 1 A^-1*A deviation from unit magnitude is 6.44D-15 for 3644. Iteration 1 A^-1*A deviation from orthogonality is 2.15D-15 for 2840 1742. Error on total polarization charges = 0.01037 SCF Done: E(RwB97XD) = -1794.99735037 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 0.000000436 0.000002183 0.000001302 2 9 0.000000088 0.000002094 0.000001069 3 9 -0.000001937 -0.000000373 -0.000000418 4 8 -0.000000702 -0.000000353 0.000000065 5 7 0.000002701 -0.000000010 0.000000254 6 7 0.000000942 -0.000001169 -0.000000416 7 7 0.000001655 -0.000000774 -0.000000375 8 7 -0.000000074 0.000000154 0.000000517 9 7 -0.000000553 -0.000002540 -0.000002459 10 6 0.000001619 -0.000002758 -0.000001068 11 6 0.000001761 -0.000000830 0.000000101 12 6 0.000001297 0.000000505 0.000000542 13 6 0.000000453 0.000000859 0.000000134 14 6 -0.000000366 0.000001021 0.000001074 15 6 -0.000001541 0.000001078 -0.000000066 16 6 -0.000000946 0.000001399 0.000000672 17 6 0.000000031 0.000001431 0.000001059 18 6 -0.000000390 0.000000475 -0.000000264 19 6 -0.000000240 -0.000003041 -0.000001527 20 6 0.000000531 -0.000000222 -0.000000286 21 6 0.000000255 -0.000000538 0.000000627 22 6 0.000000760 -0.000001051 -0.000000862 23 6 0.000000829 -0.000001663 -0.000000724 24 6 -0.000001032 -0.000001659 -0.000000806 25 6 -0.000000225 -0.000001137 -0.000000937 26 6 -0.000000219 0.000000441 -0.000000002 27 6 -0.000001414 -0.000000012 0.000000443 28 6 -0.000000784 -0.000000160 -0.000000869 29 6 -0.000000652 0.000001127 0.000000364 30 6 -0.000000390 0.000001512 0.000001093 31 6 0.000000543 0.000000768 0.000000583 32 1 0.000002438 -0.000002169 -0.000000798 33 1 0.000001836 0.000000028 0.000000178 34 1 -0.000000361 -0.000000297 -0.000000390 35 1 -0.000000506 0.000001886 0.000001201 36 1 0.000000520 0.000001346 0.000000664 37 1 0.000000818 0.000000233 0.000000346 38 1 0.000000677 -0.000001119 -0.000000505 39 1 -0.000001003 -0.000002339 -0.000001794 40 1 -0.000001088 -0.000001001 -0.000000897 41 1 -0.000001214 -0.000000527 -0.000000752 42 1 -0.000000961 0.000000646 0.000000358 43 1 -0.000000226 0.000001984 0.000000987 44 1 0.000001795 0.000000544 0.000001123 45 1 0.000001029 -0.000000057 0.000000212 46 1 -0.000002119 0.000000936 0.000000009 47 1 -0.000002133 0.000001765 0.000000770 48 1 -0.000001940 0.000001383 0.000000469 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003041 RMS 0.000001128 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000000911 RMS 0.000000220 Search for a local minimum. Step number 220 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 DE= -2.55D-11 DEPred=-1.93D-11 R= 1.32D+00 Trust test= 1.32D+00 RLast= 7.03D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 -1 -1 0 0 0 -1 0 0 -1 -1 0 -1 0 -1 ITU= -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 -1 ITU= 0 -1 0 -1 0 0 0 -1 0 0 -1 -1 0 0 0 -1 0 0 0 -1 ITU= 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 0 0 -1 ITU= -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 -1 0 0 -1 -1 0 0 Eigenvalues --- 0.00129 0.00228 0.00376 0.00450 0.00555 Eigenvalues --- 0.00760 0.00865 0.01028 0.01243 0.01513 Eigenvalues --- 0.01620 0.01717 0.01771 0.01849 0.01894 Eigenvalues --- 0.01989 0.02029 0.02047 0.02169 0.02177 Eigenvalues --- 0.02200 0.02228 0.02261 0.02297 0.02356 Eigenvalues --- 0.02377 0.02625 0.02760 0.02885 0.03023 Eigenvalues --- 0.03167 0.03550 0.04222 0.04256 0.04596 Eigenvalues --- 0.04716 0.04993 0.05112 0.05204 0.05509 Eigenvalues --- 0.05616 0.05860 0.06441 0.06778 0.06992 Eigenvalues --- 0.07133 0.08461 0.08764 0.09315 0.10214 Eigenvalues --- 0.11000 0.12407 0.12782 0.13396 0.13908 Eigenvalues --- 0.14100 0.14495 0.14765 0.14983 0.15145 Eigenvalues --- 0.15422 0.15816 0.15956 0.16110 0.16412 Eigenvalues --- 0.16793 0.17578 0.18394 0.19577 0.20089 Eigenvalues --- 0.20172 0.20713 0.21460 0.21516 0.21683 Eigenvalues --- 0.21940 0.22626 0.22782 0.23256 0.23715 Eigenvalues --- 0.23998 0.24439 0.25533 0.26261 0.27016 Eigenvalues --- 0.27338 0.27688 0.29210 0.29564 0.30094 Eigenvalues --- 0.31206 0.31826 0.32839 0.33294 0.33801 Eigenvalues --- 0.33891 0.34093 0.34483 0.34602 0.34713 Eigenvalues --- 0.35167 0.35289 0.35417 0.35520 0.35584 Eigenvalues --- 0.35667 0.35735 0.36073 0.36466 0.36873 Eigenvalues --- 0.36981 0.37386 0.38309 0.38533 0.39322 Eigenvalues --- 0.39667 0.41441 0.41871 0.42941 0.45102 Eigenvalues --- 0.45480 0.46057 0.46588 0.46861 0.47169 Eigenvalues --- 0.48691 0.48986 0.49325 0.49822 0.51065 Eigenvalues --- 0.51911 0.52637 0.53835 0.55185 0.57902 Eigenvalues --- 0.59139 0.64817 1.23929 En-DIIS/RFO-DIIS IScMMF= 0 using points: 220 219 218 217 216 RFO step: Lambda=-2.79322262D-11. DidBck=T Rises=F RFO-DIIS coefs: 0.02622 0.04591 0.02304 0.68148 0.22335 Iteration 1 RMS(Cart)= 0.00001391 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27539 0.00000 0.00000 0.00000 0.00000 3.27539 R2 3.24657 0.00000 0.00000 0.00000 0.00000 3.24657 R3 2.55986 0.00000 0.00000 0.00000 0.00000 2.55986 R4 2.54146 0.00000 0.00000 0.00000 0.00000 2.54146 R5 2.65406 0.00000 0.00000 0.00000 0.00000 2.65406 R6 1.84110 0.00000 0.00000 0.00000 0.00000 1.84110 R7 2.55559 0.00000 0.00000 0.00000 0.00000 2.55558 R8 2.54013 0.00000 0.00000 0.00000 0.00000 2.54013 R9 2.73568 0.00000 0.00000 0.00000 0.00000 2.73568 R10 2.49454 0.00000 0.00000 0.00000 0.00000 2.49454 R11 2.56897 0.00000 0.00000 0.00000 0.00000 2.56897 R12 2.49730 0.00000 0.00000 0.00000 0.00000 2.49730 R13 2.46222 0.00000 0.00000 0.00000 0.00000 2.46222 R14 2.60716 0.00000 0.00000 0.00000 0.00000 2.60716 R15 2.19182 0.00000 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Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000056 0.000006 NO RMS Displacement 0.000014 0.000004 NO Predicted change in Energy=-4.928345D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992906 7.927680 6.677239 2 9 0 -2.007025 10.812345 2.835654 3 9 0 2.412014 9.469431 -0.000124 4 8 0 1.072982 8.393432 4.471203 5 7 0 1.117257 11.169689 5.084446 6 7 0 2.151759 10.906542 5.914763 7 7 0 2.699669 12.550839 4.462392 8 7 0 -0.511387 7.358184 6.486222 9 7 0 3.789801 4.281900 11.978595 10 6 0 3.071511 11.759316 5.503209 11 6 0 1.464086 12.145300 4.227296 12 6 0 -0.104885 10.396138 5.145315 13 6 0 -0.064485 9.169024 4.193429 14 6 0 -1.365202 8.319448 4.372157 15 6 0 -1.373768 7.104250 3.433522 16 6 0 -1.499388 7.859302 5.800353 17 6 0 -2.209264 7.235654 8.040532 18 6 0 -0.890947 7.007099 7.765324 19 6 0 2.997863 4.744254 11.268431 20 6 0 0.109687 6.428976 8.681390 21 6 0 -0.108387 6.398463 10.064217 22 6 0 0.832836 5.843624 10.916357 23 6 0 2.017523 5.316184 10.389618 24 6 0 2.251289 5.348930 9.010530 25 6 0 1.300603 5.902595 8.167333 26 6 0 0.062452 9.652388 2.751353 27 6 0 1.187970 9.325454 1.997126 28 6 0 1.313244 9.799674 0.701557 29 6 0 0.352928 10.600267 0.105799 30 6 0 -0.775607 10.932585 0.846860 31 6 0 -0.899271 10.457751 2.141292 32 1 0 4.042582 11.816644 5.974315 33 1 0 0.794626 12.524696 3.468802 34 1 0 0.904678 7.946526 5.320407 35 1 0 -2.219800 8.957044 4.135843 36 1 0 -2.757779 7.022041 8.945752 37 1 0 -1.011561 6.825588 10.485833 38 1 0 0.658252 5.825473 11.985912 39 1 0 3.170005 4.940434 8.605430 40 1 0 1.475421 5.924264 7.098180 41 1 0 1.961279 8.705427 2.430130 42 1 0 0.485427 10.953799 -0.909433 43 1 0 -1.558933 11.555862 0.432552 44 1 0 -0.946211 11.045168 4.900709 45 1 0 -0.210285 10.061432 6.177618 46 1 0 -0.494589 6.482337 3.614639 47 1 0 -2.270371 6.502888 3.599928 48 1 0 -1.365053 7.426668 2.389951 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.904185 0.000000 3 F 8.727963 5.419683 0.000000 4 O 4.649190 4.244125 4.789942 0.000000 5 N 5.471841 3.865993 5.515444 2.843523 0.000000 6 N 5.993544 5.175449 6.092529 3.092466 1.352356 7 N 7.660585 5.274620 5.430642 4.464328 2.190561 8 N 2.553184 5.243549 7.421343 2.764465 4.375503 9 N 9.348860 12.642914 13.126251 8.980353 10.105118 10 C 7.268901 5.814132 5.997098 4.048250 2.083778 11 C 6.607216 3.970144 5.092143 3.780074 1.344178 12 C 4.096430 3.020910 5.802509 2.419220 1.447659 13 C 4.035579 2.884010 4.879465 1.404469 2.488591 14 C 2.848913 2.997885 5.891236 2.441316 3.846275 15 C 3.717707 3.808993 5.631709 2.953872 5.045646 16 C 1.733263 4.215162 7.178936 2.944321 4.279955 17 C 1.718011 6.318574 9.539294 4.985349 5.939766 18 C 2.539611 6.326703 8.790609 4.078011 5.342953 19 C 8.191614 11.531797 12.233186 7.951351 9.113976 20 C 3.986078 7.607038 9.482287 4.744755 6.035524 21 C 4.704314 8.679821 10.820084 6.054531 7.004635 22 C 6.078627 9.902058 11.610763 6.935359 7.903103 23 C 6.760625 10.171879 11.196062 6.737154 7.951027 24 C 6.292517 9.279614 9.909402 5.591323 7.112060 25 C 4.975496 7.966985 8.981365 4.462898 6.105742 26 C 5.265208 2.373888 3.622781 2.358818 2.976263 27 C 6.429382 3.622426 2.346917 2.646307 3.596908 28 C 7.599741 4.074808 1.344884 4.030567 4.596202 29 C 7.843542 3.614756 2.351563 4.944224 5.069060 30 C 6.923813 2.342253 3.608203 4.795877 4.647181 31 C 5.599945 1.354620 4.065347 3.685062 3.638049 32 H 8.069463 6.888945 6.622846 4.774542 3.125372 33 H 6.765502 3.343990 4.897350 4.260238 2.133177 34 H 4.127046 4.781728 5.735796 0.974269 3.238772 35 H 2.848855 2.275501 6.230768 3.357460 4.114802 36 H 2.453898 7.229338 10.618153 6.047895 6.865025 37 H 4.432349 8.683917 11.343107 6.555855 7.251073 38 H 6.777332 10.756384 12.649868 7.952186 8.740798 39 H 7.114986 9.724777 9.754072 5.780358 7.444106 40 H 4.914957 7.361378 7.989451 3.627638 5.630087 41 H 6.571665 4.511207 2.587083 2.247753 3.718919 42 H 8.877713 4.500889 2.596523 5.987649 6.030954 43 H 7.363158 2.555094 4.506531 5.765296 5.380636 44 H 4.130829 2.333235 6.146445 3.360553 2.075371 45 H 3.541962 3.867928 6.737315 2.709400 2.045880 46 H 4.208339 4.652230 5.517027 2.615964 5.170072 47 H 3.467267 4.384619 6.609499 3.938438 5.954733 48 H 4.613216 3.474707 4.914425 3.348172 5.237592 6 7 8 9 10 6 N 0.000000 7 N 2.261260 0.000000 8 N 4.473227 6.431986 0.000000 9 N 9.129027 11.227513 7.624296 0.000000 10 C 1.320054 1.359439 5.759638 9.917576 0.000000 11 C 2.203397 1.321514 5.649931 11.283822 2.088242 12 C 2.438238 3.602034 3.345510 9.962238 3.475030 13 C 3.300561 4.376022 2.955633 9.967363 4.273126 14 C 4.630519 5.868219 2.474329 10.036621 5.726814 15 C 5.748332 6.878721 3.182321 10.375277 6.761194 16 C 4.757062 6.436827 1.302952 8.885044 6.015939 17 C 6.083818 8.071673 2.305142 7.760269 7.401899 18 C 5.280937 7.384778 1.379647 6.862053 6.588005 19 C 8.206793 10.361171 6.482051 1.159858 9.080435 20 C 5.645607 7.873065 2.463315 5.387461 6.876464 21 C 6.530621 8.781649 3.726328 4.831206 7.723554 22 C 7.238000 9.493443 4.871028 3.508700 8.325217 23 C 7.162014 9.377503 5.079532 2.595296 8.154865 24 C 6.362448 8.529602 4.247542 3.509271 7.353034 25 C 5.553200 7.738419 2.868480 4.832026 6.673444 26 C 3.993153 4.275931 4.420624 11.308283 4.589803 27 C 4.333198 4.331961 5.187480 11.482015 4.665193 28 C 5.394978 4.861581 6.538540 12.796513 5.476090 29 C 6.088814 5.319006 7.208879 13.881539 6.153545 30 C 5.852673 5.269570 6.681958 13.747366 6.096342 31 C 4.873323 4.766644 5.351280 12.526015 5.363177 32 H 2.099296 2.151365 6.393634 9.637824 1.080837 33 H 3.231556 2.148743 6.123998 12.220120 3.147829 34 H 3.266523 5.015764 1.926269 8.129261 4.389300 35 H 5.106430 6.101080 3.316521 10.930738 6.141693 36 H 6.955560 8.969497 3.347918 7.718634 8.262778 37 H 6.896047 9.101295 4.065798 5.634871 8.114166 38 H 8.056468 10.295692 5.827850 3.491314 9.113712 39 H 6.623516 8.677802 4.887658 3.492285 7.492038 40 H 5.165366 7.235860 2.525475 5.645544 6.256138 41 H 4.125998 4.411633 4.937715 10.681023 4.472434 42 H 7.024852 6.025771 8.283587 14.884032 6.961226 43 H 6.651728 5.946872 7.440751 14.657100 6.869786 44 H 3.262658 3.968829 4.036927 10.875112 4.124936 45 H 2.522411 4.196067 2.737417 9.113453 3.756038 46 H 5.645115 6.910043 3.002229 9.651615 6.643062 47 H 6.656266 7.875460 3.486582 10.576414 7.732284 48 H 6.074684 6.861058 4.184839 11.331556 6.938826 11 12 13 14 15 11 C 0.000000 12 C 2.522696 0.000000 13 C 3.346027 1.553553 0.000000 14 C 4.760567 2.549277 1.563838 0.000000 15 C 5.839150 3.921329 2.560268 1.535517 0.000000 16 C 5.443020 2.968038 2.521215 1.506481 2.487524 17 C 7.220726 4.774866 4.810218 3.917146 4.684001 18 C 6.668203 4.355218 4.256218 3.668891 4.359709 19 C 10.329837 8.891759 8.888882 8.909374 9.277205 20 C 7.372225 5.318669 5.261178 4.931397 5.495158 21 C 8.340770 6.338534 6.491848 6.137533 6.787153 22 C 9.211576 7.410103 7.553889 7.334005 7.902601 23 C 9.215059 7.603502 7.587614 7.528098 7.942626 24 C 8.348034 6.779804 6.569657 6.589195 6.879332 25 C 7.383900 5.594633 5.322118 5.229824 5.568232 26 C 3.218322 2.512413 1.526217 2.538096 3.003513 27 C 3.605750 3.567763 2.533152 3.629257 3.682320 28 C 4.237399 4.702536 3.806446 4.778959 4.684973 29 C 4.539662 5.064384 4.351023 5.133801 5.126144 30 C 4.232523 4.383419 3.849073 4.427620 4.658837 31 C 3.575568 3.107893 2.562996 3.125091 3.625048 32 H 3.131890 4.461677 5.200909 6.636372 7.615717 33 H 1.080477 2.854922 3.538883 4.813005 5.838185 34 H 4.374647 2.655273 1.924541 2.488092 3.075886 35 H 4.872818 2.750071 2.166479 1.092113 2.154500 36 H 8.144676 5.732861 5.869237 4.953818 5.683918 37 H 8.578895 6.487836 6.781076 6.303468 7.067102 38 H 10.039208 8.262391 8.510257 8.263385 8.883003 39 H 8.601646 7.243066 6.914381 7.064449 7.216412 40 H 6.851525 5.129201 4.619238 4.608389 4.789568 41 H 3.912766 3.807856 2.725412 3.871166 3.833158 42 H 5.363155 6.108963 5.433878 6.185453 6.094004 43 H 4.887347 5.066493 4.698357 5.102195 5.371867 44 H 2.733734 1.090368 2.190343 2.807931 4.226852 45 H 3.309045 1.090314 2.180517 2.761889 4.198652 46 H 6.023363 4.220506 2.781775 2.169511 1.092032 47 H 6.795335 4.715395 3.510906 2.171534 1.092349 48 H 5.800461 4.242382 2.824856 2.173982 1.092277 16 17 18 19 20 16 C 0.000000 17 C 2.431309 0.000000 18 C 2.226558 1.365993 0.000000 19 C 7.734899 6.613665 5.702199 0.000000 20 C 3.596572 2.537511 1.474677 4.227603 0.000000 21 C 4.716935 3.034777 2.503547 3.719587 1.400249 22 C 5.972916 4.411631 3.775462 2.453551 2.420879 23 C 6.316444 5.202719 4.266768 1.435438 2.792165 24 C 5.538482 4.939347 3.764799 2.453797 2.421010 25 C 4.155869 3.756632 2.486852 3.720114 1.399861 26 C 3.866640 6.243134 5.748602 10.258998 6.749664 27 C 4.882216 7.240941 6.555057 10.498580 7.364215 28 C 6.137888 8.534801 7.909092 11.834443 8.745736 29 C 6.585735 8.991409 8.551397 12.879942 9.539371 30 C 5.874182 8.214109 7.955368 12.694237 9.079983 31 C 4.527782 6.848287 6.598243 11.451479 7.747381 32 H 6.812067 8.021241 7.118929 8.895943 7.198811 33 H 5.697766 7.609076 7.193409 11.234934 8.049722 34 H 2.453057 4.195361 3.175596 7.072125 3.772423 35 H 2.120053 4.267305 4.329118 9.790067 5.699091 36 H 3.489712 1.079779 2.208777 6.611397 2.940064 37 H 4.822889 2.753568 2.729224 4.584746 2.161137 38 H 6.859519 5.077132 4.648615 2.675368 3.403674 39 H 6.179926 5.875686 4.633381 2.675761 3.403979 40 H 3.778653 4.023018 2.686505 4.593609 2.150934 41 H 4.904136 7.143548 6.283614 9.740686 6.905713 42 H 7.650924 10.059217 9.629240 13.898603 10.611272 43 H 6.517775 8.773169 8.654882 13.585973 9.854572 44 H 3.356353 5.095703 4.951270 9.788009 6.059513 45 H 2.579436 3.930825 3.508998 8.030005 4.423347 46 H 2.771822 4.805843 4.202458 8.590616 5.102937 47 H 2.697433 4.501072 4.416737 9.468528 5.611720 48 H 3.440358 5.716489 5.412527 10.249770 6.538536 21 22 23 24 25 21 C 0.000000 22 C 1.385601 0.000000 23 C 2.407635 1.399689 0.000000 24 C 2.789237 2.426706 1.399143 0.000000 25 C 2.414395 2.789160 2.407571 1.386121 0.000000 26 C 8.005948 9.042536 8.998225 7.904939 6.702746 27 C 8.679042 9.581332 9.337896 8.132111 7.056919 28 C 10.062240 10.964637 10.698421 9.472492 8.421710 29 C 10.818413 11.820496 11.681153 10.510688 9.378408 30 C 10.293838 11.396463 11.419709 10.343346 9.121445 31 C 8.937341 10.064399 10.147821 9.122090 7.867787 32 H 7.957043 8.390663 8.114908 7.366048 6.877773 33 H 9.046860 10.005212 10.067562 9.182823 8.135382 34 H 5.091810 5.978462 5.818421 4.709339 3.526953 35 H 6.793380 8.061472 8.385730 7.534700 6.162451 36 H 2.942633 4.261979 5.272400 5.281502 4.281303 37 H 1.084398 2.133402 3.385692 3.873400 3.401978 38 H 2.146849 1.083862 2.157579 3.408483 3.872996 39 H 3.873212 3.408591 2.157019 1.083982 2.147638 40 H 3.395687 3.872711 3.390752 2.142444 1.083568 41 H 8.239228 9.026591 8.651218 7.392689 6.419335 42 H 11.896416 12.887354 12.720007 11.529896 10.419543 43 H 11.021425 12.176222 12.282824 11.252800 9.998160 44 H 6.996830 8.149177 8.469539 7.717627 6.493463 45 H 5.341665 6.429126 6.724689 6.024319 4.851564 46 H 6.461675 7.448831 7.319218 6.159553 4.928066 47 H 6.817046 7.974626 8.117524 7.145044 5.828671 48 H 7.844155 8.946303 8.938156 7.824768 6.542680 26 27 28 29 30 26 C 0.000000 27 C 1.393748 0.000000 28 C 2.405792 1.385308 0.000000 29 C 2.825209 2.428902 1.384949 0.000000 30 C 2.443018 2.785968 2.380735 1.390394 0.000000 31 C 1.394882 2.378961 2.720501 2.394064 1.384310 32 H 5.559940 5.492984 6.270522 7.037940 7.091354 33 H 3.049748 3.543402 3.918208 3.899783 3.446016 34 H 3.196772 3.609140 4.993482 5.876981 5.634938 35 H 2.758440 4.040140 4.998675 5.055726 4.099495 36 H 7.296781 8.316132 9.604959 10.031199 9.209419 37 H 8.304606 9.118410 10.487229 11.129022 10.480119 38 H 10.013857 10.597467 11.981651 12.807379 12.337625 39 H 8.132012 8.174750 9.462082 10.593081 10.567361 40 H 5.898330 6.137709 7.480768 8.486364 8.320420 41 H 2.146035 1.081634 2.145995 3.402900 3.867496 42 H 3.908188 3.404874 2.147691 1.083161 2.162226 43 H 3.410123 3.868862 3.377271 2.162207 1.083386 44 H 2.752630 3.992861 4.928415 4.987671 4.058999 45 H 3.461357 4.469149 5.690070 6.121644 5.430973 46 H 3.332384 3.678405 4.770643 5.476093 5.248264 47 H 4.010174 4.742992 5.666714 5.989920 5.425487 48 H 2.668747 3.205873 3.956653 4.270894 3.875568 31 32 33 34 35 31 C 0.000000 32 H 6.400045 0.000000 33 H 2.983929 4.162710 0.000000 34 H 4.434778 5.025123 4.939656 0.000000 35 H 2.823854 7.125639 4.718034 3.490945 0.000000 36 H 7.845944 8.835303 8.537903 5.235589 5.212378 37 H 9.101460 8.414797 9.218507 5.622286 6.806270 38 H 10.990924 9.137128 10.836943 6.999182 8.928241 39 H 9.422573 7.413935 9.463002 4.995966 8.072197 40 H 7.124774 6.524840 7.563172 2.752411 5.623864 41 H 3.367019 5.154876 4.126347 3.169549 4.522631 42 H 3.386794 7.796400 4.661787 6.930395 6.063010 43 H 2.135601 7.883915 3.961905 6.556509 4.572195 44 H 2.821639 5.160994 2.696270 3.633665 2.562677 45 H 4.113842 4.605321 3.796735 2.539839 3.070287 46 H 4.258925 7.389779 6.180085 2.647912 3.061402 47 H 4.432660 8.586449 6.758223 3.889097 2.512498 48 H 3.076727 7.833395 5.640747 3.742927 2.474022 36 37 38 39 40 36 H 0.000000 37 H 2.336604 0.000000 38 H 4.726903 2.457385 0.000000 39 H 6.291863 4.957340 4.303471 0.000000 40 H 4.747485 4.298099 4.956556 2.472113 0.000000 41 H 8.219284 8.790104 10.065037 7.332838 5.455421 42 H 11.095124 12.212092 13.878743 11.571523 9.507796 43 H 9.719431 11.124008 13.085617 11.529210 9.238657 44 H 5.985792 7.000195 8.945368 8.242328 6.075923 45 H 4.836341 5.447334 7.241131 6.598883 4.561272 46 H 5.816706 6.899158 8.475772 6.380808 4.040723 47 H 5.393044 7.007455 8.908448 7.556058 5.157861 48 H 6.714308 8.125857 9.936803 8.085808 5.700256 41 42 43 44 45 41 H 0.000000 42 H 4.287890 0.000000 43 H 4.950474 2.518493 0.000000 44 H 4.475673 5.984621 4.538796 0.000000 45 H 4.538514 7.176811 6.087524 1.771953 0.000000 46 H 3.518022 6.435964 6.082694 4.762076 4.411304 47 H 4.911870 6.909368 6.005910 4.906908 4.853007 48 H 3.563892 5.172124 4.573756 4.424125 4.756247 46 47 48 46 H 0.000000 47 H 1.775962 0.000000 48 H 1.774635 1.771162 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2319117 0.0729733 0.0655470 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.4767075046 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4342513095 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-13308.chk" B after Tr= -0.000009 0.000000 0.000002 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 8.10D-15 for 3657. Iteration 1 A*A^-1 deviation from orthogonality is 3.06D-15 for 3604 3437. Iteration 1 A^-1*A deviation from unit magnitude is 8.55D-15 for 3657. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 3671 3472. Error on total polarization charges = 0.01037 SCF Done: E(RwB97XD) = -1794.99735037 A.U. after 3 cycles NFock= 3 Conv=0.69D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000095 0.000001883 0.000000910 2 9 0.000001062 0.000001820 0.000001382 3 9 -0.000001385 -0.000000652 -0.000000808 4 8 0.000000077 -0.000001080 0.000000721 5 7 0.000001036 -0.000000281 -0.000000271 6 7 0.000002389 -0.000001029 0.000000493 7 7 0.000001446 -0.000001992 -0.000000280 8 7 -0.000000321 0.000000324 -0.000001196 9 7 0.000000819 -0.000003633 -0.000001656 10 6 0.000002844 -0.000001787 -0.000000785 11 6 0.000001579 0.000000166 -0.000000706 12 6 0.000000919 0.000000471 -0.000000045 13 6 -0.000001069 0.000000318 0.000000228 14 6 -0.000000520 0.000000828 0.000000436 15 6 -0.000001812 0.000001438 0.000000877 16 6 0.000000005 0.000001912 0.000000711 17 6 -0.000000056 0.000001216 0.000001195 18 6 0.000000048 0.000000523 0.000000819 19 6 -0.000001179 -0.000001539 -0.000001740 20 6 -0.000000184 -0.000000025 -0.000000027 21 6 0.000000472 -0.000000538 -0.000000605 22 6 0.000000433 -0.000001001 -0.000000144 23 6 0.000000018 -0.000002235 -0.000001334 24 6 -0.000000707 -0.000001898 -0.000001471 25 6 -0.000000392 -0.000000587 -0.000000374 26 6 -0.000000393 0.000000596 -0.000000291 27 6 -0.000000542 0.000000131 -0.000000532 28 6 -0.000001456 0.000000363 0.000000016 29 6 -0.000000749 0.000000535 0.000000211 30 6 -0.000000113 0.000001206 0.000000313 31 6 -0.000001019 0.000001636 0.000001508 32 1 0.000002345 -0.000002568 -0.000000821 33 1 0.000001905 -0.000000121 0.000000553 34 1 -0.000000233 -0.000000279 -0.000000541 35 1 -0.000000080 0.000001392 0.000001429 36 1 0.000000400 0.000001169 0.000001037 37 1 0.000000981 0.000000097 0.000000258 38 1 0.000001001 -0.000001287 -0.000000597 39 1 -0.000001017 -0.000002147 -0.000001552 40 1 -0.000001026 -0.000001142 -0.000000995 41 1 -0.000001031 -0.000000484 -0.000000441 42 1 -0.000000877 0.000000931 0.000000300 43 1 -0.000000123 0.000001829 0.000001184 44 1 0.000001132 0.000001129 0.000000726 45 1 0.000001203 0.000000045 0.000000571 46 1 -0.000002057 0.000000762 -0.000000005 47 1 -0.000001993 0.000002040 0.000000843 48 1 -0.000001874 0.000001543 0.000000494 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003633 RMS 0.000001139 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS 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 0.000000268 Search for a local minimum. Step number 221 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 DE= 1.62D-10 DEPred=-4.93D-11 R=-3.29D+00 Trust test=-3.29D+00 RLast= 7.67D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 0 -1 -1 0 0 0 -1 0 0 -1 -1 0 -1 0 ITU= -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 ITU= -1 0 -1 0 -1 0 0 0 -1 0 0 -1 -1 0 0 0 -1 0 0 0 ITU= -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 0 0 ITU= -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 -1 0 0 -1 -1 0 Eigenvalues --- 0.00205 0.00277 0.00404 0.00503 0.00757 Eigenvalues --- 0.00862 0.01027 0.01303 0.01417 0.01453 Eigenvalues --- 0.01662 0.01754 0.01783 0.01869 0.01919 Eigenvalues --- 0.01995 0.02053 0.02133 0.02140 0.02170 Eigenvalues --- 0.02202 0.02256 0.02276 0.02314 0.02361 Eigenvalues --- 0.02485 0.02563 0.02763 0.02877 0.03126 Eigenvalues --- 0.03294 0.03769 0.04134 0.04408 0.04603 Eigenvalues --- 0.04750 0.05106 0.05206 0.05342 0.05523 Eigenvalues --- 0.05567 0.05828 0.06076 0.06774 0.07292 Eigenvalues --- 0.07343 0.08354 0.08613 0.09564 0.10465 Eigenvalues --- 0.11059 0.12745 0.12927 0.13357 0.13967 Eigenvalues --- 0.14036 0.14420 0.14655 0.14920 0.15192 Eigenvalues --- 0.15502 0.15805 0.15953 0.16056 0.16461 Eigenvalues --- 0.16953 0.18025 0.18799 0.19677 0.19962 Eigenvalues --- 0.20202 0.20737 0.21373 0.21526 0.21746 Eigenvalues --- 0.22017 0.22202 0.22980 0.23154 0.23999 Eigenvalues --- 0.24209 0.24381 0.25303 0.26533 0.27014 Eigenvalues --- 0.27562 0.27949 0.29126 0.29629 0.30878 Eigenvalues --- 0.31569 0.32240 0.32861 0.33677 0.33783 Eigenvalues --- 0.34110 0.34320 0.34406 0.34782 0.35024 Eigenvalues --- 0.35308 0.35420 0.35436 0.35590 0.35703 Eigenvalues --- 0.35760 0.35840 0.35873 0.36687 0.36969 Eigenvalues --- 0.37548 0.37822 0.38283 0.38917 0.39306 Eigenvalues --- 0.39860 0.41851 0.42536 0.43209 0.44584 Eigenvalues --- 0.45996 0.46048 0.46568 0.46698 0.47130 Eigenvalues --- 0.48215 0.49236 0.49308 0.50126 0.51040 Eigenvalues --- 0.51646 0.52282 0.53792 0.55593 0.58227 Eigenvalues --- 0.60381 0.64974 1.24447 En-DIIS/RFO-DIIS IScMMF= 0 using points: 221 220 219 218 217 RFO step: Lambda=-4.02352378D-11. DidBck=T Rises=F RFO-DIIS coefs: 0.16722 0.17045 0.29327 0.01476 0.35429 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 3.27539 0.00000 0.00000 0.00000 0.00000 3.27539 R2 3.24657 0.00000 0.00000 0.00000 0.00000 3.24657 R3 2.55986 0.00000 0.00000 0.00000 0.00000 2.55986 R4 2.54146 0.00000 0.00000 0.00000 0.00000 2.54146 R5 2.65406 0.00000 0.00000 0.00000 0.00000 2.65406 R6 1.84110 0.00000 0.00000 0.00000 0.00000 1.84110 R7 2.55558 0.00000 0.00000 0.00000 0.00000 2.55558 R8 2.54013 0.00000 0.00000 0.00000 0.00000 2.54013 R9 2.73568 0.00000 0.00000 0.00000 0.00000 2.73568 R10 2.49454 0.00000 0.00000 0.00000 0.00000 2.49454 R11 2.56897 0.00000 0.00000 0.00000 0.00000 2.56897 R12 2.49730 0.00000 0.00000 0.00000 0.00000 2.49730 R13 2.46222 0.00000 0.00000 0.00000 0.00000 2.46222 R14 2.60716 0.00000 0.00000 0.00000 0.00000 2.60716 R15 2.19181 0.00000 0.00000 0.00000 0.00000 2.19181 R16 2.04249 0.00000 0.00000 0.00000 0.00000 2.04249 R17 2.04181 0.00000 0.00000 0.00000 0.00000 2.04181 R18 2.93579 0.00000 0.00000 0.00000 0.00000 2.93579 R19 2.06050 0.00000 0.00000 0.00000 0.00000 2.06050 R20 2.06040 0.00000 0.00000 0.00000 0.00000 2.06040 R21 2.95522 0.00000 0.00000 0.00000 0.00000 2.95522 R22 2.88413 0.00000 0.00000 0.00000 0.00000 2.88413 R23 2.90171 0.00000 0.00000 0.00000 0.00000 2.90171 R24 2.84684 0.00000 0.00000 0.00000 0.00000 2.84683 R25 2.06379 0.00000 0.00000 0.00000 0.00000 2.06379 R26 2.06364 0.00000 0.00000 0.00000 0.00000 2.06364 R27 2.06424 0.00000 0.00000 0.00000 0.00000 2.06424 R28 2.06410 0.00000 0.00000 0.00000 0.00000 2.06410 R29 2.58135 0.00000 0.00000 0.00000 0.00000 2.58135 R30 2.04049 0.00000 0.00000 0.00000 0.00000 2.04049 R31 2.78674 0.00000 0.00000 0.00000 0.00000 2.78674 R32 2.71259 0.00000 0.00000 0.00000 0.00000 2.71258 R33 2.64609 0.00000 0.00000 0.00000 0.00000 2.64609 R34 2.64535 0.00000 0.00000 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0.00000 1.86063 A3 1.91280 0.00000 0.00000 0.00000 0.00000 1.91280 A4 2.11298 0.00000 0.00000 0.00000 0.00000 2.11298 A5 2.25554 0.00000 0.00000 0.00000 0.00000 2.25553 A6 1.78838 0.00000 0.00000 0.00000 0.00000 1.78838 A7 1.78571 0.00000 0.00000 0.00000 0.00000 1.78572 A8 1.95767 0.00000 0.00000 0.00000 0.00000 1.95767 A9 2.00894 0.00000 0.00000 0.00000 0.00000 2.00893 A10 2.12277 0.00000 0.00000 0.00000 0.00000 2.12277 A11 2.15146 0.00000 0.00000 0.00000 0.00000 2.15146 A12 1.92894 0.00000 0.00000 0.00000 0.00000 1.92894 A13 2.14437 0.00000 0.00000 0.00000 0.00000 2.14437 A14 2.20985 0.00000 0.00000 0.00000 0.00000 2.20985 A15 1.95449 0.00000 0.00000 0.00000 0.00000 1.95449 A16 1.90065 0.00000 0.00000 0.00000 0.00000 1.90065 A17 1.86028 0.00000 0.00000 0.00000 0.00000 1.86028 A18 1.93133 0.00000 0.00000 0.00000 0.00000 1.93134 A19 1.91788 0.00000 0.00000 0.00000 0.00000 1.91787 A20 1.89709 0.00000 0.00000 0.00000 0.00000 1.89709 A21 1.91354 0.00000 0.00000 0.00000 0.00000 1.91354 A22 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0.00000 -0.00001 2.04344 D51 -1.06626 0.00000 0.00000 0.00000 0.00000 -1.06626 D52 -2.13104 0.00000 -0.00001 0.00000 -0.00001 -2.13105 D53 1.04244 0.00000 0.00000 0.00000 0.00000 1.04244 D54 1.00704 0.00000 0.00000 0.00000 0.00000 1.00704 D55 3.10351 0.00000 0.00000 0.00000 0.00000 3.10351 D56 -1.08917 0.00000 0.00000 0.00000 0.00000 -1.08917 D57 -1.13155 0.00000 0.00000 0.00000 0.00000 -1.13155 D58 0.96492 0.00000 0.00000 0.00000 0.00000 0.96492 D59 3.05543 0.00000 0.00000 0.00000 0.00000 3.05543 D60 3.08500 0.00000 0.00000 0.00000 0.00000 3.08500 D61 -1.10172 0.00000 0.00000 0.00000 0.00000 -1.10171 D62 0.98880 0.00000 0.00000 0.00000 0.00000 0.98880 D63 2.36968 0.00000 0.00001 0.00000 0.00001 2.36968 D64 -0.78749 0.00000 0.00000 0.00000 0.00000 -0.78750 D65 -1.76457 0.00000 0.00001 0.00000 0.00001 -1.76457 D66 1.36144 0.00000 0.00000 0.00000 0.00000 1.36144 D67 0.30965 0.00000 0.00001 0.00000 0.00001 0.30965 D68 -2.84752 0.00000 0.00000 0.00000 -0.00001 -2.84753 D69 -0.01466 0.00000 0.00000 0.00000 0.00000 -0.01466 D70 3.13764 0.00000 0.00000 0.00000 0.00000 3.13764 D71 3.10445 0.00000 -0.00001 0.00000 -0.00001 3.10445 D72 -0.02644 0.00000 0.00000 0.00000 -0.00001 -0.02644 D73 2.83196 0.00000 0.00000 0.00000 0.00000 2.83197 D74 -0.30741 0.00000 0.00000 0.00000 0.00000 -0.30741 D75 -0.32082 0.00000 0.00000 0.00000 0.00000 -0.32082 D76 2.82299 0.00000 0.00000 0.00000 0.00000 2.82299 D77 3.13259 0.00000 0.00000 0.00000 0.00000 3.13259 D78 -0.02754 0.00000 0.00000 0.00000 0.00000 -0.02754 D79 -0.01121 0.00000 0.00000 0.00000 0.00000 -0.01121 D80 3.11185 0.00000 0.00000 0.00000 0.00000 3.11185 D81 -3.13623 0.00000 0.00000 0.00000 0.00000 -3.13623 D82 -0.00114 0.00000 0.00000 0.00000 0.00000 -0.00115 D83 0.00754 0.00000 0.00000 0.00000 0.00000 0.00754 D84 -3.14056 0.00000 0.00000 0.00000 -0.00001 -3.14057 D85 0.00728 0.00000 0.00000 0.00000 0.00000 0.00728 D86 3.13921 0.00000 0.00000 0.00000 0.00000 3.13921 D87 -3.11603 0.00000 0.00000 0.00000 0.00000 -3.11603 D88 0.01590 0.00000 0.00000 0.00000 0.00000 0.01590 D89 3.13798 0.00000 -0.00001 0.00000 -0.00001 3.13798 D90 0.00040 0.00000 0.00000 0.00000 0.00000 0.00040 D91 0.00604 0.00000 -0.00001 0.00000 -0.00001 0.00603 D92 -3.13154 0.00000 0.00000 0.00000 0.00000 -3.13155 D93 3.14159 0.00000 0.00001 0.00000 0.00001 -3.14159 D94 0.00317 0.00000 0.00001 0.00000 0.00001 0.00317 D95 -0.00402 0.00000 0.00000 0.00000 0.00000 -0.00401 D96 3.14074 0.00000 0.00000 0.00000 0.00000 3.14074 D97 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 D98 -3.13508 0.00000 0.00000 0.00000 0.00000 -3.13507 D99 3.13841 0.00000 0.00000 0.00000 0.00000 3.13841 D100 0.00334 0.00000 0.00001 0.00000 0.00001 0.00335 D101 -3.10966 0.00000 0.00000 0.00000 0.00000 -3.10965 D102 0.02720 0.00000 0.00000 0.00000 0.00000 0.02720 D103 0.00176 0.00000 0.00000 0.00000 0.00000 0.00176 D104 3.13861 0.00000 -0.00001 0.00000 -0.00001 3.13861 D105 -0.02215 0.00000 0.00000 0.00000 0.00000 -0.02215 D106 3.10872 0.00000 0.00000 0.00000 0.00000 3.10871 D107 -3.13281 0.00000 0.00001 0.00000 0.00001 -3.13280 D108 -0.00194 0.00000 0.00001 0.00000 0.00001 -0.00194 D109 3.13917 0.00000 0.00000 0.00000 0.00000 3.13917 D110 -0.00043 0.00000 0.00000 0.00000 0.00000 -0.00043 D111 0.00235 0.00000 0.00000 0.00000 0.00000 0.00235 D112 -3.13725 0.00000 0.00000 0.00000 0.00000 -3.13725 D113 -3.14043 0.00000 0.00000 0.00000 0.00000 -3.14042 D114 0.00063 0.00000 0.00000 0.00000 0.00000 0.00062 D115 -0.00083 0.00000 0.00000 0.00000 0.00000 -0.00083 D116 3.14022 0.00000 0.00000 0.00000 0.00000 3.14022 D117 0.00069 0.00000 0.00000 0.00000 0.00000 0.00069 D118 3.14116 0.00000 0.00000 0.00000 0.00000 3.14116 D119 -3.14036 0.00000 0.00000 0.00000 0.00000 -3.14035 D120 0.00011 0.00000 0.00000 0.00000 0.00000 0.00012 D121 3.13177 0.00000 -0.00001 0.00000 -0.00001 3.13176 D122 0.00072 0.00000 0.00000 0.00000 0.00000 0.00072 D123 -0.00873 0.00000 0.00000 0.00000 0.00000 -0.00873 D124 -3.13978 0.00000 0.00000 0.00000 0.00000 -3.13978 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000041 0.000006 NO RMS Displacement 0.000010 0.000004 NO Predicted change in Energy=-5.799315D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992909 7.927676 6.677241 2 9 0 -2.007026 10.812343 2.835653 3 9 0 2.412025 9.469446 -0.000114 4 8 0 1.072979 8.393436 4.471209 5 7 0 1.117255 11.169690 5.084443 6 7 0 2.151751 10.906545 5.914769 7 7 0 2.699682 12.550819 4.462380 8 7 0 -0.511388 7.358187 6.486224 9 7 0 3.789816 4.281914 11.978586 10 6 0 3.071513 11.759305 5.503208 11 6 0 1.464096 12.145288 4.227283 12 6 0 -0.104891 10.396144 5.145309 13 6 0 -0.064490 9.169026 4.193429 14 6 0 -1.365206 8.319449 4.372160 15 6 0 -1.373774 7.104249 3.433530 16 6 0 -1.499390 7.859307 5.800357 17 6 0 -2.209267 7.235647 8.040533 18 6 0 -0.890949 7.007098 7.765325 19 6 0 2.997869 4.744264 11.268428 20 6 0 0.109686 6.428976 8.681391 21 6 0 -0.108389 6.398457 10.064217 22 6 0 0.832836 5.843619 10.916356 23 6 0 2.017524 5.316185 10.389616 24 6 0 2.251290 5.348933 9.010528 25 6 0 1.300603 5.902599 8.167333 26 6 0 0.062450 9.652387 2.751352 27 6 0 1.187973 9.325459 1.997130 28 6 0 1.313250 9.799683 0.701562 29 6 0 0.352933 10.600272 0.105802 30 6 0 -0.775606 10.932584 0.846859 31 6 0 -0.899274 10.457750 2.141291 32 1 0 4.042582 11.816630 5.974319 33 1 0 0.794644 12.524681 3.468780 34 1 0 0.904673 7.946530 5.320413 35 1 0 -2.219805 8.957042 4.135848 36 1 0 -2.757783 7.022024 8.945750 37 1 0 -1.011565 6.825578 10.485833 38 1 0 0.658252 5.825464 11.985910 39 1 0 3.170008 4.940441 8.605427 40 1 0 1.475419 5.924266 7.098178 41 1 0 1.961284 8.705438 2.430139 42 1 0 0.485436 10.953809 -0.909428 43 1 0 -1.558932 11.555860 0.432549 44 1 0 -0.946214 11.045177 4.900695 45 1 0 -0.210299 10.061443 6.177612 46 1 0 -0.494596 6.482335 3.614648 47 1 0 -2.270378 6.502888 3.599940 48 1 0 -1.365060 7.426663 2.389958 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.904188 0.000000 3 F 8.727969 5.419683 0.000000 4 O 4.649188 4.244124 4.789946 0.000000 5 N 5.471847 3.865991 5.515432 2.843520 0.000000 6 N 5.993543 5.175448 6.092523 3.092464 1.352357 7 N 7.660591 5.274622 5.430604 4.464311 2.190560 8 N 2.553184 5.243548 7.421344 2.764461 4.375502 9 N 9.348861 12.642908 13.126236 8.980341 10.105110 10 C 7.268903 5.814133 5.997077 4.048238 2.083779 11 C 6.607227 3.970147 5.092110 3.780062 1.344178 12 C 4.096437 3.020902 5.802501 2.419221 1.447659 13 C 4.035580 2.884007 4.879466 1.404470 2.488591 14 C 2.848912 2.997884 5.891243 2.441317 3.846275 15 C 3.717700 3.808993 5.631726 2.953875 5.045647 16 C 1.733262 4.215161 7.178940 2.944318 4.279953 17 C 1.718012 6.318578 9.539298 4.985347 5.939773 18 C 2.539611 6.326704 8.790611 4.078007 5.342956 19 C 8.191614 11.531793 12.233177 7.951342 9.113972 20 C 3.986078 7.607038 9.482286 4.744751 6.035527 21 C 4.704314 8.679824 10.820084 6.054527 7.004642 22 C 6.078627 9.902060 11.610761 6.935355 7.903109 23 C 6.760625 10.171878 11.196057 6.737148 7.951029 24 C 6.292517 9.279612 9.909397 5.591317 7.112060 25 C 4.975496 7.966982 8.981361 4.462892 6.105741 26 C 5.265211 2.373886 3.622780 2.358821 2.976262 27 C 6.429386 3.622425 2.346917 2.646311 3.596900 28 C 7.599747 4.074808 1.344884 4.030571 4.596192 29 C 7.843547 3.614757 2.351563 4.944226 5.069052 30 C 6.923818 2.342254 3.608204 4.795879 4.647178 31 C 5.599949 1.354619 4.065349 3.685064 3.638048 32 H 8.069461 6.888947 6.622828 4.774531 3.125373 33 H 6.765518 3.343996 4.897307 4.260226 2.133177 34 H 4.127043 4.781727 5.735800 0.974268 3.238770 35 H 2.848853 2.275505 6.230778 3.357461 4.114804 36 H 2.453900 7.229345 10.618158 6.047894 6.865038 37 H 4.432349 8.683921 11.343108 6.555852 7.251082 38 H 6.777333 10.756388 12.649866 7.952183 8.740806 39 H 7.114986 9.724773 9.754065 5.780352 7.444103 40 H 4.914956 7.361375 7.989449 3.627633 5.630087 41 H 6.571668 4.511206 2.587085 2.247755 3.718906 42 H 8.877720 4.500890 2.596523 5.987652 6.030945 43 H 7.363164 2.555096 4.506531 5.765298 5.380634 44 H 4.130847 2.333224 6.146432 3.360555 2.075372 45 H 3.541965 3.867916 6.737310 2.709403 2.045881 46 H 4.208332 4.652231 5.517045 2.615969 5.170074 47 H 3.467254 4.384619 6.609519 3.938440 5.954733 48 H 4.613209 3.474708 4.914446 3.348177 5.237594 6 7 8 9 10 6 N 0.000000 7 N 2.261260 0.000000 8 N 4.473222 6.431978 0.000000 9 N 9.129013 11.227490 7.624294 0.000000 10 C 1.320054 1.359440 5.759630 9.917553 0.000000 11 C 2.203398 1.321514 5.649928 11.283809 2.088243 12 C 2.438240 3.602033 3.345516 9.962241 3.475031 13 C 3.300562 4.376015 2.955632 9.967357 4.273123 14 C 4.630518 5.868214 2.474327 10.036616 5.726810 15 C 5.748333 6.878713 3.182316 10.375270 6.761190 16 C 4.757056 6.436821 1.302951 8.885042 6.015932 17 C 6.083819 8.071679 2.305143 7.760271 7.401901 18 C 5.280935 7.384776 1.379648 6.862052 6.588000 19 C 8.206784 10.361154 6.482049 1.159858 9.080418 20 C 5.645604 7.873060 2.463316 5.387460 6.876457 21 C 6.530621 8.781651 3.726328 4.831208 7.723552 22 C 7.237999 9.493442 4.871029 3.508702 8.325213 23 C 7.162011 9.377493 5.079531 2.595296 8.154855 24 C 6.362444 8.529588 4.247541 3.509268 7.353022 25 C 5.553195 7.738406 2.868480 4.832024 6.673431 26 C 3.993156 4.275923 4.420624 11.308275 4.589801 27 C 4.333197 4.331935 5.187480 11.482003 4.665180 28 C 5.394975 4.861553 6.538541 12.796501 5.476076 29 C 6.088813 5.318988 7.208880 13.881528 6.153537 30 C 5.852675 5.269564 6.681958 13.747358 6.096341 31 C 4.873326 4.766642 5.351279 12.526009 5.363178 32 H 2.099296 2.151366 6.393623 9.637794 1.080837 33 H 3.231557 2.148742 6.123997 12.220109 3.147829 34 H 3.266520 5.015750 1.926264 8.129251 4.389289 35 H 5.106430 6.101082 3.316518 10.930733 6.141693 36 H 6.955565 8.969509 3.347919 7.718637 8.262785 37 H 6.896049 9.101303 4.065799 5.634873 8.114168 38 H 8.056469 10.295695 5.827851 3.491317 9.113711 39 H 6.623511 8.677782 4.887658 3.492280 7.492020 40 H 5.165364 7.235845 2.525475 5.645541 6.256126 41 H 4.125991 4.411598 4.937714 10.681009 4.472412 42 H 7.024849 6.025749 8.283588 14.884019 6.961215 43 H 6.651731 5.946871 7.440752 14.657093 6.869789 44 H 3.262660 3.968832 4.036938 10.875121 4.124939 45 H 2.522413 4.196069 2.737424 9.113461 3.756041 46 H 5.645117 6.910033 3.002224 9.651606 6.643057 47 H 6.656264 7.875453 3.486577 10.576407 7.732279 48 H 6.074688 6.861052 4.184834 11.331548 6.938825 11 12 13 14 15 11 C 0.000000 12 C 2.522696 0.000000 13 C 3.346022 1.553554 0.000000 14 C 4.760566 2.549278 1.563837 0.000000 15 C 5.839146 3.921330 2.560268 1.535517 0.000000 16 C 5.443018 2.968040 2.521213 1.506480 2.487521 17 C 7.220738 4.774878 4.810221 3.917145 4.683993 18 C 6.668207 4.355228 4.256220 3.668890 4.359703 19 C 10.329828 8.891764 8.888879 8.909371 9.277199 20 C 7.372227 5.318678 5.261179 4.931395 5.495151 21 C 8.340778 6.338546 6.491850 6.137532 6.787146 22 C 9.211581 7.410114 7.553891 7.334004 7.902594 23 C 9.215057 7.603511 7.587614 7.528096 7.942619 24 C 8.348027 6.779812 6.569657 6.589193 6.879326 25 C 7.383895 5.594640 5.322117 5.229822 5.568226 26 C 3.218313 2.512411 1.526217 2.538099 3.003517 27 C 3.605726 3.567758 2.533153 3.629262 3.682332 28 C 4.237373 4.702529 3.806446 4.778965 4.684987 29 C 4.539643 5.064376 4.351023 5.133806 5.126155 30 C 4.232515 4.383412 3.849072 4.427624 4.658844 31 C 3.575565 3.107888 2.562996 3.125092 3.625052 32 H 3.131892 4.461679 5.200906 6.636367 7.615712 33 H 1.080477 2.854922 3.538877 4.813005 5.838181 34 H 4.374638 2.655276 1.924543 2.488092 3.075888 35 H 4.872822 2.750070 2.166480 1.092112 2.154499 36 H 8.144693 5.732877 5.869241 4.953817 5.683908 37 H 8.578908 6.487849 6.781079 6.303468 7.067095 38 H 10.039216 8.262405 8.510260 8.263385 8.882997 39 H 8.601635 7.243072 6.914379 7.064447 7.216408 40 H 6.851517 5.129208 4.619237 4.608387 4.789562 41 H 3.912735 3.807850 2.725411 3.871171 3.833172 42 H 5.363133 6.108954 5.433877 6.185459 6.094018 43 H 4.887344 5.066487 4.698357 5.102198 5.371873 44 H 2.733737 1.090368 2.190344 2.807935 4.226855 45 H 3.309047 1.090314 2.180517 2.761886 4.198650 46 H 6.023358 4.220510 2.781778 2.169510 1.092032 47 H 6.795331 4.715394 3.510905 2.171532 1.092348 48 H 5.800458 4.242382 2.824857 2.173981 1.092277 16 17 18 19 20 16 C 0.000000 17 C 2.431310 0.000000 18 C 2.226558 1.365993 0.000000 19 C 7.734898 6.613665 5.702198 0.000000 20 C 3.596572 2.537511 1.474677 4.227602 0.000000 21 C 4.716934 3.034777 2.503547 3.719586 1.400249 22 C 5.972916 4.411631 3.775462 2.453550 2.420879 23 C 6.316443 5.202719 4.266768 1.435438 2.792164 24 C 5.538482 4.939347 3.764799 2.453797 2.421010 25 C 4.155869 3.756632 2.486852 3.720114 1.399861 26 C 3.866641 6.243138 5.748604 10.258994 6.749664 27 C 4.882218 7.240944 6.555058 10.498573 7.364214 28 C 6.137891 8.534805 7.909094 11.834435 8.745735 29 C 6.585738 8.991414 8.551400 12.879936 9.539371 30 C 5.874184 8.214114 7.955370 12.694232 9.079984 31 C 4.527782 6.848291 6.598244 11.451475 7.747382 32 H 6.812058 8.021239 7.118921 8.895919 7.198800 33 H 5.697767 7.609092 7.193417 11.234928 8.049726 34 H 2.453054 4.195358 3.175592 7.072118 3.772419 35 H 2.120050 4.267304 4.329116 9.790063 5.699088 36 H 3.489713 1.079779 2.208777 6.611396 2.940064 37 H 4.822889 2.753568 2.729223 4.584745 2.161136 38 H 6.859520 5.077133 4.648615 2.675366 3.403675 39 H 6.179926 5.875685 4.633381 2.675760 3.403980 40 H 3.778653 4.023017 2.686505 4.593609 2.150935 41 H 4.904138 7.143550 6.283614 9.740676 6.905711 42 H 7.650927 10.059223 9.629242 13.898596 10.611273 43 H 6.517776 8.773175 8.654886 13.585969 9.854573 44 H 3.356362 5.095725 4.951287 9.788019 6.059529 45 H 2.579435 3.930836 3.509009 8.030015 4.423360 46 H 2.771820 4.805834 4.202451 8.590609 5.102929 47 H 2.697430 4.501060 4.416728 9.468522 5.611712 48 H 3.440355 5.716483 5.412521 10.249763 6.538530 21 22 23 24 25 21 C 0.000000 22 C 1.385601 0.000000 23 C 2.407635 1.399689 0.000000 24 C 2.789237 2.426706 1.399143 0.000000 25 C 2.414395 2.789160 2.407571 1.386120 0.000000 26 C 8.005950 9.042538 8.998224 7.904937 6.702745 27 C 8.679043 9.581332 9.337893 8.132107 7.056916 28 C 10.062241 10.964636 10.698417 9.472487 8.421707 29 C 10.818414 11.820496 11.681150 10.510684 9.378406 30 C 10.293841 11.396465 11.419707 10.343344 9.121444 31 C 8.937344 10.064401 10.147821 9.122088 7.867785 32 H 7.957036 8.390653 8.114893 7.366030 6.877756 33 H 9.046870 10.005220 10.067562 9.182818 8.135377 34 H 5.091807 5.978458 5.818416 4.709335 3.526949 35 H 6.793379 8.061471 8.385727 7.534697 6.162448 36 H 2.942634 4.261980 5.272399 5.281500 4.281302 37 H 1.084398 2.133403 3.385691 3.873400 3.401978 38 H 2.146850 1.083862 2.157578 3.408482 3.872996 39 H 3.873211 3.408591 2.157019 1.083981 2.147638 40 H 3.395687 3.872712 3.390752 2.142444 1.083569 41 H 8.239226 9.026587 8.651212 7.392682 6.419330 42 H 11.896417 12.887354 12.720003 11.529892 10.419540 43 H 11.021429 12.176225 12.282824 11.252798 9.998159 44 H 6.996850 8.149196 8.469554 7.717639 6.493475 45 H 5.341680 6.429141 6.724704 6.024333 4.851577 46 H 6.461666 7.448823 7.319210 6.159547 4.928060 47 H 6.817036 7.974617 8.117516 7.145037 5.828664 48 H 7.844149 8.946297 8.938149 7.824762 6.542674 26 27 28 29 30 26 C 0.000000 27 C 1.393748 0.000000 28 C 2.405792 1.385308 0.000000 29 C 2.825208 2.428901 1.384949 0.000000 30 C 2.443018 2.785968 2.380735 1.390395 0.000000 31 C 1.394882 2.378963 2.720502 2.394065 1.384310 32 H 5.559939 5.492974 6.270510 7.037935 7.091356 33 H 3.049735 3.543371 3.918171 3.899753 3.446002 34 H 3.196774 3.609143 4.993485 5.876983 5.634940 35 H 2.758445 4.040148 4.998684 5.055735 4.099503 36 H 7.296786 8.316136 9.604964 10.031206 9.209426 37 H 8.304610 9.118412 10.487231 11.129025 10.480123 38 H 10.013860 10.597467 11.981651 12.807380 12.337629 39 H 8.132008 8.174744 9.462075 10.593075 10.567357 40 H 5.898328 6.137706 7.480765 8.486362 8.320418 41 H 2.146034 1.081634 2.145996 3.402901 3.867496 42 H 3.908187 3.404873 2.147690 1.083161 2.162227 43 H 3.410123 3.868862 3.377271 2.162207 1.083386 44 H 2.752625 3.992853 4.928402 4.987657 4.058986 45 H 3.461355 4.469146 5.690066 6.121638 5.430966 46 H 3.332388 3.678418 4.770657 5.476104 5.248270 47 H 4.010178 4.743005 5.666730 5.989934 5.425495 48 H 2.668752 3.205888 3.956671 4.270909 3.875577 31 32 33 34 35 31 C 0.000000 32 H 6.400047 0.000000 33 H 2.983922 4.162711 0.000000 34 H 4.434780 5.025111 4.939647 0.000000 35 H 2.823860 7.125638 4.718043 3.490945 0.000000 36 H 7.845950 8.835305 8.537925 5.235586 5.212377 37 H 9.101465 8.414794 9.218524 5.622282 6.806269 38 H 10.990928 9.137122 10.836956 6.999178 8.928240 39 H 9.422570 7.413912 9.462991 4.995962 8.072194 40 H 7.124772 6.524825 7.563165 2.752408 5.623862 41 H 3.367020 5.154856 4.126311 3.169551 4.522638 42 H 3.386795 7.796392 4.661754 6.930398 6.063020 43 H 2.135602 7.883920 3.961898 6.556511 4.572202 44 H 2.821629 5.160997 2.696274 3.633670 2.562681 45 H 4.113835 4.605324 3.796738 2.539845 3.070280 46 H 4.258928 7.389773 6.180078 2.647916 3.061401 47 H 4.432664 8.586443 6.758221 3.889098 2.512494 48 H 3.076732 7.833394 5.640742 3.742929 2.474022 36 37 38 39 40 36 H 0.000000 37 H 2.336606 0.000000 38 H 4.726905 2.457386 0.000000 39 H 6.291861 4.957340 4.303470 0.000000 40 H 4.747483 4.298099 4.956556 2.472113 0.000000 41 H 8.219286 8.790103 10.065034 7.332831 5.455417 42 H 11.095131 12.212095 13.878744 11.571517 9.507793 43 H 9.719439 11.124014 13.085622 11.529206 9.238656 44 H 5.985818 7.000218 8.945389 8.242338 6.075934 45 H 4.836355 5.447349 7.241148 6.598896 4.561285 46 H 5.816694 6.899149 8.475764 6.380802 4.040716 47 H 5.393028 7.007443 8.908439 7.556053 5.157856 48 H 6.714300 8.125851 9.936797 8.085802 5.700251 41 42 43 44 45 41 H 0.000000 42 H 4.287891 0.000000 43 H 4.950474 2.518493 0.000000 44 H 4.475665 5.984605 4.538783 0.000000 45 H 4.538511 7.176803 6.087516 1.771954 0.000000 46 H 3.518038 6.435978 6.082699 4.762081 4.411307 47 H 4.911885 6.909385 6.005917 4.906910 4.853003 48 H 3.563908 5.172141 4.573763 4.424125 4.756245 46 47 48 46 H 0.000000 47 H 1.775962 0.000000 48 H 1.774635 1.771162 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2319117 0.0729734 0.0655470 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.4771949888 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4347387684 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-13308.chk" B after Tr= 0.000007 0.000001 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 6.44D-15 for 3656. Iteration 1 A*A^-1 deviation from orthogonality is 2.59D-15 for 2738 2722. Iteration 1 A^-1*A deviation from unit magnitude is 6.44D-15 for 3647. Iteration 1 A^-1*A deviation from orthogonality is 2.41D-15 for 3634 726. Error on total polarization charges = 0.01037 SCF Done: E(RwB97XD) = -1794.99735037 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 0.000000090 0.000002031 0.000001263 2 9 0.000000413 0.000001831 0.000001220 3 9 -0.000001525 -0.000000593 -0.000000755 4 8 -0.000000477 -0.000000275 -0.000000313 5 7 0.000001592 -0.000000410 0.000000025 6 7 0.000001684 -0.000001450 -0.000000592 7 7 0.000002124 -0.000001157 -0.000000211 8 7 -0.000000467 0.000000390 0.000000126 9 7 -0.000000001 -0.000003198 -0.000001844 10 6 0.000002056 -0.000001681 -0.000000621 11 6 0.000001666 -0.000000634 0.000000095 12 6 0.000001150 0.000000374 0.000000452 13 6 -0.000000251 0.000000294 0.000000160 14 6 -0.000000471 0.000001206 0.000000617 15 6 -0.000001693 0.000001411 0.000000489 16 6 -0.000000238 0.000001035 0.000000658 17 6 0.000000204 0.000001271 0.000000779 18 6 0.000000109 0.000000464 0.000000301 19 6 -0.000000267 -0.000002404 -0.000001743 20 6 -0.000000047 -0.000000362 -0.000000213 21 6 0.000000508 -0.000000366 -0.000000166 22 6 0.000000480 -0.000001090 -0.000000553 23 6 0.000000016 -0.000001809 -0.000001125 24 6 -0.000000603 -0.000001677 -0.000001214 25 6 -0.000000605 -0.000000994 -0.000000710 26 6 -0.000000399 0.000000611 0.000000270 27 6 -0.000000850 -0.000000045 -0.000000251 28 6 -0.000001160 0.000000120 -0.000000121 29 6 -0.000000821 0.000000696 0.000000262 30 6 -0.000000274 0.000001369 0.000000733 31 6 -0.000000035 0.000001269 0.000000879 32 1 0.000002311 -0.000002443 -0.000001005 33 1 0.000001720 0.000000043 0.000000416 34 1 -0.000000437 -0.000000369 -0.000000266 35 1 -0.000000246 0.000001834 0.000001068 36 1 0.000000405 0.000001454 0.000001033 37 1 0.000000936 0.000000137 0.000000312 38 1 0.000000900 -0.000001095 -0.000000508 39 1 -0.000001037 -0.000002242 -0.000001619 40 1 -0.000000987 -0.000000951 -0.000000803 41 1 -0.000001086 -0.000000608 -0.000000633 42 1 -0.000001004 0.000000794 0.000000279 43 1 -0.000000095 0.000001899 0.000001178 44 1 0.000001380 0.000000897 0.000000879 45 1 0.000001259 0.000000240 0.000000482 46 1 -0.000002026 0.000000766 0.000000030 47 1 -0.000002004 0.000001927 0.000000754 48 1 -0.000001898 0.000001495 0.000000509 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003198 RMS 0.000001082 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000000520 RMS 0.000000089 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 123 124 125 126 127 128 129 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 DE= -6.00D-11 DEPred=-5.80D-11 R= 1.04D+00 Trust test= 1.04D+00 RLast= 5.11D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 0 -1 0 0 -1 -1 0 -1 ITU= 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 ITU= -1 -1 0 -1 0 -1 0 0 0 -1 0 0 -1 -1 0 0 0 -1 0 0 ITU= 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 0 ITU= 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 -1 0 0 -1 -1 Eigenvalues --- 0.00024 0.00198 0.00424 0.00610 0.00688 Eigenvalues --- 0.00790 0.01015 0.01230 0.01351 0.01468 Eigenvalues --- 0.01582 0.01671 0.01754 0.01845 0.01899 Eigenvalues --- 0.01989 0.02028 0.02095 0.02129 0.02177 Eigenvalues --- 0.02203 0.02228 0.02266 0.02294 0.02333 Eigenvalues --- 0.02548 0.02577 0.02642 0.02677 0.03085 Eigenvalues --- 0.03320 0.03557 0.04167 0.04390 0.04475 Eigenvalues --- 0.04643 0.04893 0.05089 0.05189 0.05409 Eigenvalues --- 0.05664 0.06030 0.06481 0.06819 0.07457 Eigenvalues --- 0.07762 0.08508 0.08831 0.09664 0.10310 Eigenvalues --- 0.11151 0.12357 0.13324 0.13404 0.13765 Eigenvalues --- 0.14163 0.14670 0.14730 0.14939 0.15163 Eigenvalues --- 0.15478 0.15610 0.15882 0.15982 0.16665 Eigenvalues --- 0.16949 0.17390 0.19055 0.19287 0.19910 Eigenvalues --- 0.20202 0.20694 0.20765 0.21300 0.21822 Eigenvalues --- 0.22053 0.22580 0.22721 0.23232 0.23490 Eigenvalues --- 0.24235 0.24451 0.24911 0.26162 0.27042 Eigenvalues --- 0.27387 0.27916 0.29031 0.30831 0.30930 Eigenvalues --- 0.31164 0.32431 0.32458 0.33265 0.33544 Eigenvalues --- 0.34035 0.34304 0.34358 0.35010 0.35120 Eigenvalues --- 0.35225 0.35414 0.35526 0.35581 0.35632 Eigenvalues --- 0.35674 0.35893 0.36104 0.36513 0.36790 Eigenvalues --- 0.37068 0.37744 0.38264 0.39142 0.39619 Eigenvalues --- 0.40877 0.41682 0.42454 0.43014 0.43691 Eigenvalues --- 0.44809 0.45432 0.46072 0.46975 0.47450 Eigenvalues --- 0.47873 0.48847 0.49585 0.50155 0.50804 Eigenvalues --- 0.51684 0.52606 0.54157 0.54775 0.57718 Eigenvalues --- 0.61581 0.66161 1.21896 En-DIIS/RFO-DIIS IScMMF= 0 using points: 222 221 220 219 218 RFO step: Lambda=-4.29876340D-12. DidBck=T Rises=F RFO-DIIS coefs: 0.66725 0.20203 0.08194 0.07178 -0.02301 Iteration 1 RMS(Cart)= 0.00001031 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27539 0.00000 0.00000 0.00000 0.00000 3.27539 R2 3.24657 0.00000 0.00000 0.00000 0.00000 3.24657 R3 2.55986 0.00000 0.00000 0.00000 0.00000 2.55986 R4 2.54146 0.00000 0.00000 0.00000 0.00000 2.54146 R5 2.65406 0.00000 0.00000 0.00000 0.00000 2.65406 R6 1.84110 0.00000 0.00000 0.00000 0.00000 1.84110 R7 2.55558 0.00000 0.00000 0.00000 0.00000 2.55559 R8 2.54013 0.00000 0.00000 0.00000 0.00000 2.54013 R9 2.73568 0.00000 0.00000 0.00000 0.00000 2.73568 R10 2.49454 0.00000 0.00000 0.00000 0.00000 2.49454 R11 2.56897 0.00000 0.00000 0.00000 0.00000 2.56897 R12 2.49730 0.00000 0.00000 0.00000 0.00000 2.49730 R13 2.46222 0.00000 0.00000 0.00000 0.00000 2.46222 R14 2.60716 0.00000 0.00000 0.00000 0.00000 2.60716 R15 2.19181 0.00000 0.00000 0.00000 0.00000 2.19182 R16 2.04249 0.00000 0.00000 0.00000 0.00000 2.04249 R17 2.04181 0.00000 0.00000 0.00000 0.00000 2.04181 R18 2.93579 0.00000 0.00000 0.00000 0.00000 2.93579 R19 2.06050 0.00000 0.00000 0.00000 0.00000 2.06050 R20 2.06040 0.00000 0.00000 0.00000 0.00000 2.06040 R21 2.95522 0.00000 0.00000 0.00000 0.00000 2.95522 R22 2.88413 0.00000 0.00000 0.00000 0.00000 2.88413 R23 2.90171 0.00000 0.00000 0.00000 0.00000 2.90170 R24 2.84683 0.00000 0.00000 0.00000 0.00000 2.84683 R25 2.06379 0.00000 0.00000 0.00000 0.00000 2.06379 R26 2.06364 0.00000 0.00000 0.00000 0.00000 2.06364 R27 2.06424 0.00000 0.00000 0.00000 0.00000 2.06424 R28 2.06410 0.00000 0.00000 0.00000 0.00000 2.06410 R29 2.58135 0.00000 0.00000 0.00000 0.00000 2.58135 R30 2.04049 0.00000 0.00000 0.00000 0.00000 2.04049 R31 2.78674 0.00000 0.00000 0.00000 0.00000 2.78674 R32 2.71258 0.00000 0.00000 0.00000 0.00000 2.71258 R33 2.64609 0.00000 0.00000 0.00000 0.00000 2.64609 R34 2.64535 0.00000 0.00000 0.00000 0.00000 2.64535 R35 2.61841 0.00000 0.00000 0.00000 0.00000 2.61841 R36 2.04922 0.00000 0.00000 0.00000 0.00000 2.04922 R37 2.64503 0.00000 0.00000 0.00000 0.00000 2.64503 R38 2.04820 0.00000 0.00000 0.00000 0.00000 2.04820 R39 2.64400 0.00000 0.00000 0.00000 0.00000 2.64400 R40 2.61939 0.00000 0.00000 0.00000 0.00000 2.61939 R41 2.04843 0.00000 0.00000 0.00000 0.00000 2.04843 R42 2.04765 0.00000 0.00000 0.00000 0.00000 2.04765 R43 2.63380 0.00000 0.00000 0.00000 0.00000 2.63380 R44 2.63595 0.00000 0.00000 0.00000 0.00000 2.63594 R45 2.61785 0.00000 0.00000 0.00000 0.00000 2.61785 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61717 0.00000 0.00000 0.00000 0.00000 2.61717 R48 2.62747 0.00000 0.00000 0.00000 0.00000 2.62747 R49 2.04688 0.00000 0.00000 0.00000 0.00000 2.04688 R50 2.61597 0.00000 0.00000 0.00000 0.00000 2.61597 R51 2.04730 0.00000 0.00000 0.00000 0.00000 2.04730 A1 1.56333 0.00000 0.00000 0.00000 0.00000 1.56332 A2 1.86063 0.00000 0.00000 0.00000 0.00000 1.86064 A3 1.91280 0.00000 0.00000 0.00000 0.00000 1.91279 A4 2.11298 0.00000 0.00000 0.00000 0.00000 2.11298 A5 2.25553 0.00000 0.00000 0.00000 0.00000 2.25554 A6 1.78838 0.00000 0.00000 0.00000 0.00000 1.78838 A7 1.78572 0.00000 0.00000 0.00000 0.00000 1.78572 A8 1.95767 0.00000 0.00000 0.00000 0.00000 1.95767 A9 2.00893 0.00000 0.00000 0.00000 0.00000 2.00893 A10 2.12277 0.00000 0.00000 0.00000 0.00000 2.12277 A11 2.15146 0.00000 0.00000 0.00000 0.00000 2.15146 A12 1.92894 0.00000 0.00000 0.00000 0.00000 1.92894 A13 2.14437 0.00000 0.00000 0.00000 0.00000 2.14437 A14 2.20985 0.00000 0.00000 0.00000 0.00000 2.20985 A15 1.95449 0.00000 0.00000 0.00000 0.00000 1.95449 A16 1.90065 0.00000 0.00000 0.00000 0.00000 1.90065 A17 1.86028 0.00000 0.00000 0.00000 0.00000 1.86028 A18 1.93134 0.00000 0.00000 0.00000 0.00000 1.93133 A19 1.91787 0.00000 0.00000 0.00000 0.00000 1.91787 A20 1.89709 0.00000 0.00000 0.00000 0.00000 1.89709 A21 1.91354 0.00000 0.00000 0.00000 0.00000 1.91354 A22 1.92945 0.00000 0.00000 0.00000 0.00000 1.92945 A23 1.86964 0.00000 0.00000 0.00000 0.00000 1.86964 A24 1.91501 0.00000 0.00000 0.00000 0.00000 1.91501 A25 1.90809 0.00000 0.00000 0.00000 0.00000 1.90809 A26 1.92754 0.00000 0.00000 0.00000 0.00000 1.92754 A27 1.94412 0.00000 0.00000 0.00000 0.00000 1.94412 A28 1.92663 0.00000 0.00000 0.00000 0.00000 1.92663 A29 1.88490 0.00000 0.00000 0.00000 0.00000 1.88490 A30 1.91484 0.00000 0.00000 0.00000 0.00000 1.91484 A31 1.90222 0.00000 0.00000 0.00000 0.00000 1.90222 A32 1.88995 0.00000 0.00000 0.00000 0.00000 1.88995 A33 1.92285 0.00000 0.00000 0.00000 0.00000 1.92285 A34 1.92531 0.00000 0.00000 0.00000 0.00000 1.92531 A35 1.92877 0.00000 0.00000 0.00000 0.00000 1.92877 A36 1.89867 0.00000 0.00000 0.00000 0.00000 1.89867 A37 1.89667 0.00000 0.00000 0.00000 0.00000 1.89667 A38 1.89083 0.00000 0.00000 0.00000 0.00000 1.89083 A39 1.98477 0.00000 0.00000 0.00000 0.00000 1.98477 A40 2.14639 0.00000 0.00000 0.00000 0.00000 2.14639 A41 2.15193 0.00000 0.00000 0.00000 0.00000 2.15193 A42 1.92595 0.00000 0.00000 0.00000 0.00000 1.92595 A43 2.10973 0.00000 0.00000 0.00000 0.00000 2.10973 A44 2.24729 0.00000 0.00000 0.00000 0.00000 2.24728 A45 1.99295 0.00000 0.00000 0.00000 0.00000 1.99295 A46 2.08175 0.00000 0.00000 0.00000 0.00000 2.08175 A47 2.20844 0.00000 0.00000 0.00000 0.00000 2.20844 A48 2.11336 0.00000 0.00000 0.00000 0.00000 2.11336 A49 2.09043 0.00000 0.00000 0.00000 0.00000 2.09043 A50 2.07939 0.00000 0.00000 0.00000 0.00000 2.07939 A51 2.10630 0.00000 0.00000 0.00000 0.00000 2.10631 A52 2.10029 0.00000 0.00000 0.00000 0.00000 2.10029 A53 2.07645 0.00000 0.00000 0.00000 0.00000 2.07645 A54 2.08794 0.00000 0.00000 0.00000 0.00000 2.08794 A55 2.09921 0.00000 0.00000 0.00000 0.00000 2.09921 A56 2.09599 0.00000 0.00000 0.00000 0.00000 2.09599 A57 2.09185 0.00000 0.00000 0.00000 0.00000 2.09185 A58 2.09286 0.00000 0.00000 0.00000 0.00000 2.09286 A59 2.09847 0.00000 0.00000 0.00000 0.00000 2.09847 A60 2.08788 0.00000 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0.00000 0.00000 0.00000 0.01590 D89 3.13798 0.00000 0.00000 0.00000 0.00001 3.13798 D90 0.00040 0.00000 0.00000 0.00000 0.00000 0.00040 D91 0.00603 0.00000 0.00000 0.00000 0.00000 0.00603 D92 -3.13155 0.00000 0.00000 0.00000 0.00000 -3.13155 D93 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D94 0.00317 0.00000 0.00000 0.00000 0.00000 0.00317 D95 -0.00401 0.00000 0.00000 0.00000 0.00000 -0.00401 D96 3.14074 0.00000 0.00000 0.00000 0.00000 3.14074 D97 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 D98 -3.13507 0.00000 0.00000 0.00000 0.00000 -3.13507 D99 3.13841 0.00000 0.00000 0.00000 0.00000 3.13841 D100 0.00335 0.00000 0.00000 0.00000 0.00000 0.00335 D101 -3.10965 0.00000 0.00000 0.00000 0.00000 -3.10965 D102 0.02720 0.00000 0.00000 0.00000 0.00000 0.02720 D103 0.00176 0.00000 0.00000 0.00000 0.00000 0.00176 D104 3.13861 0.00000 0.00000 0.00000 0.00000 3.13861 D105 -0.02215 0.00000 0.00000 0.00000 0.00000 -0.02215 D106 3.10871 0.00000 0.00000 0.00000 0.00000 3.10871 D107 -3.13280 0.00000 0.00000 0.00000 0.00000 -3.13280 D108 -0.00194 0.00000 0.00000 0.00000 0.00000 -0.00194 D109 3.13917 0.00000 0.00000 0.00000 0.00000 3.13917 D110 -0.00043 0.00000 0.00000 0.00000 0.00000 -0.00043 D111 0.00235 0.00000 0.00000 0.00000 0.00000 0.00235 D112 -3.13725 0.00000 0.00000 0.00000 0.00000 -3.13725 D113 -3.14042 0.00000 0.00000 0.00000 0.00000 -3.14042 D114 0.00062 0.00000 0.00000 0.00000 0.00000 0.00062 D115 -0.00083 0.00000 0.00000 0.00000 0.00000 -0.00083 D116 3.14022 0.00000 0.00000 0.00000 0.00000 3.14022 D117 0.00069 0.00000 0.00000 0.00000 0.00000 0.00069 D118 3.14116 0.00000 0.00000 0.00000 0.00000 3.14116 D119 -3.14035 0.00000 0.00000 0.00000 0.00000 -3.14035 D120 0.00012 0.00000 0.00000 0.00000 0.00000 0.00012 D121 3.13176 0.00000 0.00000 0.00000 0.00000 3.13176 D122 0.00072 0.00000 0.00000 0.00000 0.00000 0.00072 D123 -0.00873 0.00000 0.00000 0.00000 0.00000 -0.00873 D124 -3.13978 0.00000 0.00000 0.00000 0.00000 -3.13978 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000043 0.000006 NO RMS Displacement 0.000010 0.000004 NO Predicted change in Energy=-9.376190D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992904 7.927698 6.677248 2 9 0 -2.007025 10.812336 2.835657 3 9 0 2.412028 9.469450 -0.000114 4 8 0 1.072980 8.393429 4.471208 5 7 0 1.117255 11.169694 5.084436 6 7 0 2.151760 10.906550 5.914753 7 7 0 2.699669 12.550838 4.462371 8 7 0 -0.511390 7.358184 6.486224 9 7 0 3.789805 4.281895 11.978584 10 6 0 3.071513 11.759319 5.503191 11 6 0 1.464085 12.145299 4.227279 12 6 0 -0.104887 10.396142 5.145309 13 6 0 -0.064487 9.169022 4.193428 14 6 0 -1.365202 8.319447 4.372160 15 6 0 -1.373766 7.104244 3.433535 16 6 0 -1.499387 7.859311 5.800359 17 6 0 -2.209265 7.235664 8.040540 18 6 0 -0.890949 7.007102 7.765327 19 6 0 2.997859 4.744249 11.268426 20 6 0 0.109684 6.428976 8.681393 21 6 0 -0.108394 6.398449 10.064218 22 6 0 0.832830 5.843608 10.916356 23 6 0 2.017520 5.316178 10.389616 24 6 0 2.251287 5.348933 9.010530 25 6 0 1.300603 5.902602 8.167335 26 6 0 0.062453 9.652384 2.751352 27 6 0 1.187975 9.325457 1.997129 28 6 0 1.313251 9.799683 0.701562 29 6 0 0.352933 10.600272 0.105803 30 6 0 -0.775606 10.932581 0.846861 31 6 0 -0.899272 10.457745 2.141293 32 1 0 4.042585 11.816649 5.974297 33 1 0 0.794626 12.524694 3.468784 34 1 0 0.904675 7.946525 5.320412 35 1 0 -2.219802 8.957038 4.135843 36 1 0 -2.757780 7.022044 8.945758 37 1 0 -1.011572 6.825564 10.485835 38 1 0 0.658244 5.825447 11.985910 39 1 0 3.170006 4.940443 8.605429 40 1 0 1.475420 5.924274 7.098182 41 1 0 1.961287 8.705436 2.430137 42 1 0 0.485436 10.953810 -0.909427 43 1 0 -1.558935 11.555856 0.432552 44 1 0 -0.946213 11.045171 4.900700 45 1 0 -0.210287 10.061441 6.177613 46 1 0 -0.494583 6.482336 3.614648 47 1 0 -2.270366 6.502879 3.599951 48 1 0 -1.365059 7.426657 2.389963 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.904173 0.000000 3 F 8.727970 5.419683 0.000000 4 O 4.649186 4.244122 4.789947 0.000000 5 N 5.471836 3.865985 5.515426 2.843529 0.000000 6 N 5.993540 5.175442 6.092507 3.092469 1.352357 7 N 7.660580 5.274614 5.430604 4.464330 2.190561 8 N 2.553184 5.243542 7.421348 2.764462 4.375511 9 N 9.348860 12.642904 13.126241 8.980342 10.105126 10 C 7.268898 5.814126 5.997065 4.048251 2.083780 11 C 6.607212 3.970139 5.092113 3.780078 1.344178 12 C 4.096425 3.020900 5.802499 2.419223 1.447660 13 C 4.035576 2.884004 4.879465 1.404470 2.488593 14 C 2.848914 2.997878 5.891244 2.441314 3.846276 15 C 3.717708 3.808992 5.631730 2.953867 5.045646 16 C 1.733264 4.215153 7.178942 2.944316 4.279953 17 C 1.718012 6.318567 9.539301 4.985346 5.939770 18 C 2.539612 6.326696 8.790614 4.078007 5.342961 19 C 8.191612 11.531788 12.233181 7.951343 9.113986 20 C 3.986078 7.607032 9.482291 4.744752 6.035537 21 C 4.704314 8.679821 10.820090 6.054531 7.004657 22 C 6.078627 9.902057 11.610768 6.935358 7.903125 23 C 6.760626 10.171874 11.196062 6.737149 7.951041 24 C 6.292518 9.279604 9.909400 5.591315 7.112067 25 C 4.975497 7.966974 8.981364 4.462890 6.105746 26 C 5.265207 2.373886 3.622780 2.358821 2.976259 27 C 6.429385 3.622425 2.346917 2.646312 3.596898 28 C 7.599745 4.074808 1.344884 4.030572 4.596187 29 C 7.843543 3.614758 2.351563 4.944227 5.069045 30 C 6.923810 2.342255 3.608204 4.795879 4.647170 31 C 5.599940 1.354618 4.065349 3.685063 3.638042 32 H 8.069460 6.888940 6.622813 4.774543 3.125373 33 H 6.765500 3.343989 4.897322 4.260244 2.133177 34 H 4.127042 4.781723 5.735801 0.974268 3.238780 35 H 2.848854 2.275497 6.230775 3.357460 4.114806 36 H 2.453901 7.229335 10.618161 6.047894 6.865035 37 H 4.432348 8.683922 11.343117 6.555860 7.251102 38 H 6.777332 10.756387 12.649874 7.952188 8.740825 39 H 7.114987 9.724765 9.754066 5.780347 7.444108 40 H 4.914958 7.361365 7.989450 3.627626 5.630087 41 H 6.571669 4.511205 2.587085 2.247756 3.718905 42 H 8.877716 4.500892 2.596523 5.987653 6.030936 43 H 7.363153 2.555096 4.506532 5.765298 5.380626 44 H 4.130823 2.333224 6.146435 3.360556 2.075372 45 H 3.541955 3.867917 6.737307 2.709401 2.045881 46 H 4.208348 4.652226 5.517041 2.615956 5.170069 47 H 3.467266 4.384622 6.609525 3.938430 5.954732 48 H 4.613213 3.474706 4.914454 3.348173 5.237594 6 7 8 9 10 6 N 0.000000 7 N 2.261260 0.000000 8 N 4.473237 6.431993 0.000000 9 N 9.129036 11.227523 7.624293 0.000000 10 C 1.320054 1.359440 5.759647 9.917586 0.000000 11 C 2.203398 1.321513 5.649938 11.283830 2.088243 12 C 2.438240 3.602034 3.345518 9.962243 3.475032 13 C 3.300562 4.376021 2.955634 9.967358 4.273127 14 C 4.630520 5.868218 2.474326 10.036613 5.726813 15 C 5.748331 6.878717 3.182309 10.375258 6.761191 16 C 4.757061 6.436824 1.302950 8.885040 6.015937 17 C 6.083824 8.071678 2.305144 7.760269 7.401905 18 C 5.280947 7.384786 1.379648 6.862051 6.588014 19 C 8.206806 10.361184 6.482047 1.159859 9.080450 20 C 5.645622 7.873078 2.463316 5.387459 6.876478 21 C 6.530646 8.781674 3.726330 4.831206 7.723581 22 C 7.238025 9.493468 4.871030 3.508700 8.325244 23 C 7.162031 9.377519 5.079531 2.595295 8.154883 24 C 6.362456 8.529609 4.247540 3.509267 7.353043 25 C 5.553206 7.738422 2.868478 4.832022 6.673449 26 C 3.993150 4.275924 4.420624 11.308276 4.589797 27 C 4.333187 4.331941 5.187483 11.482007 4.665176 28 C 5.394962 4.861552 6.538543 12.796505 5.476067 29 C 6.088800 5.318981 7.208881 13.881531 6.153525 30 C 5.852664 5.269554 6.681957 13.747359 6.096330 31 C 4.873318 4.766636 5.351277 12.526008 5.363170 32 H 2.099296 2.151367 6.393642 9.637835 1.080837 33 H 3.231557 2.148741 6.124005 12.220127 3.147829 34 H 3.266529 5.015769 1.926266 8.129252 4.389305 35 H 5.106434 6.101082 3.316519 10.930733 6.141696 36 H 6.955571 8.969508 3.347920 7.718634 8.262790 37 H 6.896080 9.101329 4.065803 5.634871 8.114201 38 H 8.056498 10.295724 5.827853 3.491315 9.113745 39 H 6.623519 8.677802 4.887655 3.492279 7.492039 40 H 5.165367 7.235857 2.525471 5.645539 6.256137 41 H 4.125982 4.411609 4.937718 10.681013 4.472411 42 H 7.024834 6.025739 8.283589 14.884023 6.961201 43 H 6.651720 5.946859 7.440749 14.657093 6.869776 44 H 3.262662 3.968831 4.036933 10.875119 4.124940 45 H 2.522414 4.196069 2.737426 9.113460 3.756041 46 H 5.645111 6.910035 3.002222 9.651598 6.643055 47 H 6.656262 7.875457 3.486563 10.576386 7.732280 48 H 6.074686 6.861057 4.184829 11.331540 6.938827 11 12 13 14 15 11 C 0.000000 12 C 2.522697 0.000000 13 C 3.346027 1.553554 0.000000 14 C 4.760567 2.549277 1.563836 0.000000 15 C 5.839149 3.921328 2.560265 1.535515 0.000000 16 C 5.443018 2.968036 2.521212 1.506480 2.487521 17 C 7.220732 4.774871 4.810219 3.917147 4.683996 18 C 6.668211 4.355225 4.256219 3.668889 4.359699 19 C 10.329848 8.891766 8.888879 8.909367 9.277187 20 C 7.372237 5.318678 5.261180 4.931395 5.495145 21 C 8.340793 6.338551 6.491854 6.137534 6.787140 22 C 9.211598 7.410119 7.553894 7.334005 7.902587 23 C 9.215073 7.603513 7.587615 7.528094 7.942610 24 C 8.348039 6.779809 6.569654 6.589190 6.879317 25 C 7.383903 5.594635 5.322115 5.229819 5.568218 26 C 3.218316 2.512411 1.526216 2.538097 3.003517 27 C 3.605733 3.567757 2.533153 3.629262 3.682332 28 C 4.237375 4.702527 3.806446 4.778964 4.684990 29 C 4.539640 5.064374 4.351022 5.133805 5.126158 30 C 4.232508 4.383410 3.849071 4.427621 4.658846 31 C 3.575561 3.107886 2.562994 3.125089 3.625052 32 H 3.131892 4.461679 5.200910 6.636371 7.615713 33 H 1.080477 2.854923 3.538886 4.813008 5.838188 34 H 4.374653 2.655278 1.924543 2.488090 3.075879 35 H 4.872821 2.750074 2.166480 1.092112 2.154497 36 H 8.144687 5.732870 5.869240 4.953820 5.683912 37 H 8.578926 6.487860 6.781088 6.303472 7.067091 38 H 10.039237 8.262412 8.510265 8.263387 8.882990 39 H 8.601646 7.243066 6.914375 7.064442 7.216397 40 H 6.851522 5.129199 4.619231 4.608381 4.789554 41 H 3.912746 3.807849 2.725411 3.871171 3.833171 42 H 5.363128 6.108952 5.433877 6.185458 6.094023 43 H 4.887335 5.066484 4.698355 5.102194 5.371874 44 H 2.733736 1.090368 2.190344 2.807931 4.226851 45 H 3.309046 1.090315 2.180517 2.761889 4.198649 46 H 6.023358 4.220504 2.781771 2.169511 1.092032 47 H 6.795334 4.715393 3.510903 2.171532 1.092348 48 H 5.800462 4.242381 2.824856 2.173977 1.092277 16 17 18 19 20 16 C 0.000000 17 C 2.431311 0.000000 18 C 2.226558 1.365994 0.000000 19 C 7.734895 6.613663 5.702196 0.000000 20 C 3.596572 2.537511 1.474677 4.227600 0.000000 21 C 4.716935 3.034775 2.503547 3.719584 1.400248 22 C 5.972916 4.411630 3.775462 2.453548 2.420879 23 C 6.316442 5.202720 4.266768 1.435436 2.792164 24 C 5.538480 4.939348 3.764798 2.453795 2.421010 25 C 4.155867 3.756634 2.486851 3.720111 1.399861 26 C 3.866639 6.243135 5.748603 10.258994 6.749665 27 C 4.882219 7.240945 6.555060 10.498576 7.364217 28 C 6.137891 8.534806 7.909096 11.834439 8.745739 29 C 6.585736 8.991412 8.551399 12.879938 9.539372 30 C 5.874180 8.214109 7.955367 12.694232 9.079983 31 C 4.527777 6.848285 6.598241 11.451473 7.747379 32 H 6.812066 8.021247 7.118939 8.895959 7.198826 33 H 5.697766 7.609082 7.193418 11.234944 8.049733 34 H 2.453053 4.195359 3.175593 7.072119 3.772420 35 H 2.120051 4.267306 4.329118 9.790062 5.699090 36 H 3.489714 1.079779 2.208777 6.611393 2.940063 37 H 4.822892 2.753565 2.729225 4.584742 2.161136 38 H 6.859521 5.077132 4.648616 2.675364 3.403674 39 H 6.179923 5.875687 4.633380 2.675758 3.403979 40 H 3.778650 4.023020 2.686504 4.593606 2.150934 41 H 4.904140 7.143553 6.283617 9.740680 6.905715 42 H 7.650926 10.059221 9.629242 13.898598 10.611274 43 H 6.517771 8.773167 8.654880 13.585968 9.854570 44 H 3.356351 5.095707 4.951277 9.788017 6.059523 45 H 2.579433 3.930830 3.509006 8.030014 4.423358 46 H 2.771826 4.805845 4.202454 8.590600 5.102929 47 H 2.697427 4.501060 4.416718 9.468500 5.611698 48 H 3.440353 5.716483 5.412518 10.249755 6.538526 21 22 23 24 25 21 C 0.000000 22 C 1.385601 0.000000 23 C 2.407634 1.399688 0.000000 24 C 2.789236 2.426706 1.399142 0.000000 25 C 2.414394 2.789159 2.407571 1.386120 0.000000 26 C 8.005953 9.042541 8.998225 7.904935 6.702742 27 C 8.679048 9.581337 9.337896 8.132107 7.056916 28 C 10.062246 10.964642 10.698421 9.472488 8.421708 29 C 10.818418 11.820500 11.681152 10.510684 9.378405 30 C 10.293843 11.396467 11.419707 10.343341 9.121440 31 C 8.937344 10.064402 10.147819 9.122084 7.867780 32 H 7.957070 8.390691 8.114928 7.366057 6.877778 33 H 9.046881 10.005233 10.067576 9.182829 8.135385 34 H 5.091811 5.978462 5.818417 4.709333 3.526946 35 H 6.793383 8.061475 8.385728 7.534695 6.162447 36 H 2.942630 4.261977 5.272399 5.281501 4.281304 37 H 1.084398 2.133402 3.385690 3.873399 3.401978 38 H 2.146850 1.083861 2.157577 3.408481 3.872995 39 H 3.873210 3.408590 2.157018 1.083981 2.147637 40 H 3.395686 3.872711 3.390751 2.142443 1.083568 41 H 8.239233 9.026594 8.651216 7.392684 6.419332 42 H 11.896421 12.887358 12.720006 11.529892 10.419540 43 H 11.021429 12.176225 12.282822 11.252794 9.998154 44 H 6.996848 8.149195 8.469550 7.717632 6.493466 45 H 5.341684 6.429145 6.724702 6.024326 4.851569 46 H 6.461666 7.448821 7.319206 6.159541 4.928056 47 H 6.817021 7.974601 8.117498 7.145020 5.828649 48 H 7.844145 8.946292 8.938143 7.824756 6.542669 26 27 28 29 30 26 C 0.000000 27 C 1.393748 0.000000 28 C 2.405792 1.385308 0.000000 29 C 2.825208 2.428901 1.384949 0.000000 30 C 2.443018 2.785968 2.380735 1.390395 0.000000 31 C 1.394882 2.378962 2.720502 2.394066 1.384311 32 H 5.559935 5.492968 6.270499 7.037921 7.091343 33 H 3.049746 3.543389 3.918185 3.899761 3.446002 34 H 3.196774 3.609145 4.993487 5.876984 5.634939 35 H 2.758443 4.040145 4.998680 5.055730 4.099497 36 H 7.296785 8.316137 9.604965 10.031204 9.209422 37 H 8.304617 9.118421 10.487240 11.129032 10.480129 38 H 10.013864 10.597473 11.981657 12.807385 12.337632 39 H 8.132004 8.174743 9.462075 10.593074 10.567353 40 H 5.898322 6.137704 7.480764 8.486359 8.320413 41 H 2.146033 1.081635 2.145996 3.402901 3.867496 42 H 3.908187 3.404873 2.147690 1.083161 2.162227 43 H 3.410122 3.868862 3.377271 2.162208 1.083386 44 H 2.752627 3.992856 4.928405 4.987660 4.058989 45 H 3.461355 4.469144 5.690063 6.121636 5.430965 46 H 3.332382 3.678411 4.770653 5.476100 5.248267 47 H 4.010180 4.743006 5.666735 5.989941 5.425502 48 H 2.668754 3.205891 3.956677 4.270914 3.875580 31 32 33 34 35 31 C 0.000000 32 H 6.400039 0.000000 33 H 2.983924 4.162711 0.000000 34 H 4.434778 5.025128 4.939663 0.000000 35 H 2.823854 7.125642 4.718041 3.490945 0.000000 36 H 7.845945 8.835314 8.537914 5.235587 5.212380 37 H 9.101469 8.414832 9.218537 5.622290 6.806277 38 H 10.990930 9.137164 10.836971 6.999183 8.928246 39 H 9.422564 7.413936 9.463002 4.995957 8.072191 40 H 7.124765 6.524840 7.563170 2.752401 5.623857 41 H 3.367019 5.154854 4.126332 3.169553 4.522636 42 H 3.386796 7.796375 4.661760 6.930398 6.063015 43 H 2.135601 7.883906 3.961893 6.556509 4.572194 44 H 2.821631 5.160998 2.696273 3.633669 2.562681 45 H 4.113835 4.605325 3.796737 2.539843 3.070290 46 H 4.258923 7.389772 6.180082 2.647905 3.061400 47 H 4.432668 8.586444 6.758227 3.889085 2.512496 48 H 3.076733 7.833396 5.640750 3.742924 2.474014 36 37 38 39 40 36 H 0.000000 37 H 2.336597 0.000000 38 H 4.726900 2.457386 0.000000 39 H 6.291863 4.957339 4.303468 0.000000 40 H 4.747486 4.298099 4.956555 2.472113 0.000000 41 H 8.219289 8.790113 10.065041 7.332831 5.455416 42 H 11.095130 12.212102 13.878750 11.571516 9.507791 43 H 9.719432 11.124017 13.085624 11.529201 9.238649 44 H 5.985802 7.000221 8.945391 8.242329 6.075921 45 H 4.836350 5.447361 7.241154 6.598886 4.561272 46 H 5.816707 6.899151 8.475762 6.380795 4.040712 47 H 5.393029 7.007431 8.908422 7.556035 5.157840 48 H 6.714301 8.125848 9.936792 8.085796 5.700245 41 42 43 44 45 41 H 0.000000 42 H 4.287891 0.000000 43 H 4.950474 2.518495 0.000000 44 H 4.475667 5.984608 4.538785 0.000000 45 H 4.538508 7.176802 6.087515 1.771953 0.000000 46 H 3.518030 6.435975 6.082695 4.762075 4.411303 47 H 4.911884 6.909393 6.005924 4.906908 4.853002 48 H 3.563911 5.172148 4.573765 4.424123 4.756245 46 47 48 46 H 0.000000 47 H 1.775962 0.000000 48 H 1.774633 1.771163 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2319120 0.0729733 0.0655470 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.4773154868 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4348592628 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-13308.chk" B after Tr= -0.000022 0.000002 0.000001 Rot= 1.000000 0.000000 0.000000 0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 7.55D-15 for 3649. Iteration 1 A*A^-1 deviation from orthogonality is 2.06D-15 for 2953 902. Iteration 1 A^-1*A deviation from unit magnitude is 7.11D-15 for 3649. Iteration 1 A^-1*A deviation from orthogonality is 1.91D-15 for 3287 3002. Error on total polarization charges = 0.01037 SCF Done: E(RwB97XD) = -1794.99735037 A.U. after 3 cycles NFock= 3 Conv=0.69D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000467 0.000001612 0.000001088 2 9 0.000000274 0.000002051 0.000001111 3 9 -0.000001669 -0.000000592 -0.000000790 4 8 -0.000000179 0.000000229 -0.000000481 5 7 0.000001824 -0.000000849 0.000000104 6 7 0.000001462 -0.000001077 -0.000000179 7 7 0.000002510 -0.000001834 -0.000000131 8 7 0.000000403 0.000000212 0.000000718 9 7 -0.000001116 -0.000002677 -0.000002921 10 6 0.000001902 -0.000001556 -0.000000878 11 6 0.000001604 -0.000000046 0.000000033 12 6 0.000001214 0.000000118 0.000000437 13 6 -0.000000003 0.000000550 0.000000575 14 6 -0.000000843 0.000001232 0.000001314 15 6 -0.000001736 0.000001008 -0.000000087 16 6 -0.000001450 0.000001536 0.000000400 17 6 0.000000702 0.000000968 0.000000471 18 6 -0.000000705 0.000000589 0.000000799 19 6 0.000002136 -0.000003255 0.000000393 20 6 0.000000025 -0.000000371 -0.000000457 21 6 0.000000407 -0.000000368 0.000000273 22 6 -0.000000106 -0.000000806 -0.000000849 23 6 -0.000000768 -0.000001775 -0.000001800 24 6 -0.000000351 -0.000001778 -0.000001492 25 6 -0.000000828 -0.000001020 -0.000000998 26 6 -0.000000378 0.000000458 0.000000192 27 6 -0.000000522 0.000000024 -0.000000214 28 6 -0.000001036 0.000000006 0.000000046 29 6 -0.000000838 0.000000747 0.000000374 30 6 -0.000000575 0.000001250 0.000001120 31 6 0.000000040 0.000001518 0.000000177 32 1 0.000002183 -0.000002476 -0.000001112 33 1 0.000001549 -0.000000100 0.000000240 34 1 -0.000000489 -0.000000464 -0.000000093 35 1 -0.000000232 0.000001892 0.000001288 36 1 0.000000507 0.000001736 0.000000738 37 1 0.000000996 0.000000273 0.000000269 38 1 0.000000824 -0.000001099 -0.000000206 39 1 -0.000000887 -0.000002327 -0.000001710 40 1 -0.000000887 -0.000000915 -0.000000857 41 1 -0.000001102 -0.000000568 -0.000000713 42 1 -0.000001051 0.000000830 0.000000240 43 1 0.000000056 0.000001891 0.000001120 44 1 0.000001441 0.000000978 0.000000777 45 1 0.000001307 0.000000201 0.000000437 46 1 -0.000002060 0.000000750 0.000000258 47 1 -0.000002009 0.000001945 0.000000666 48 1 -0.000002016 0.000001351 0.000000311 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003255 RMS 0.000001146 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000001579 RMS 0.000000223 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= 3.64D-11 DEPred=-9.38D-12 R=-3.88D+00 Trust test=-3.88D+00 RLast= 6.39D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 0 -1 0 0 -1 -1 0 ITU= -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 ITU= 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 0 -1 -1 0 0 0 -1 0 ITU= 0 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 ITU= 0 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 -1 0 0 -1 Eigenvalues --- 0.00169 0.00331 0.00390 0.00498 0.00804 Eigenvalues --- 0.00837 0.00952 0.01110 0.01433 0.01554 Eigenvalues --- 0.01606 0.01720 0.01796 0.01867 0.01918 Eigenvalues --- 0.01991 0.02078 0.02083 0.02146 0.02182 Eigenvalues --- 0.02225 0.02244 0.02285 0.02306 0.02370 Eigenvalues --- 0.02540 0.02631 0.02666 0.02732 0.02938 Eigenvalues --- 0.03070 0.03591 0.04101 0.04336 0.04513 Eigenvalues --- 0.04883 0.04959 0.05114 0.05283 0.05554 Eigenvalues --- 0.05601 0.06007 0.06483 0.06879 0.06978 Eigenvalues --- 0.07327 0.08221 0.08738 0.09625 0.10240 Eigenvalues --- 0.11072 0.12132 0.13123 0.13323 0.13939 Eigenvalues --- 0.14214 0.14578 0.14749 0.15106 0.15320 Eigenvalues --- 0.15518 0.15718 0.15958 0.15989 0.16251 Eigenvalues --- 0.16736 0.17586 0.18679 0.19265 0.19718 Eigenvalues --- 0.20024 0.20777 0.21299 0.21479 0.21844 Eigenvalues --- 0.22073 0.22274 0.22622 0.23053 0.24162 Eigenvalues --- 0.24342 0.24571 0.25967 0.26778 0.26924 Eigenvalues --- 0.27590 0.27942 0.29172 0.30121 0.30646 Eigenvalues --- 0.31158 0.31735 0.32645 0.33241 0.33868 Eigenvalues --- 0.34261 0.34390 0.34568 0.34822 0.34984 Eigenvalues --- 0.35212 0.35433 0.35448 0.35515 0.35582 Eigenvalues --- 0.35692 0.35828 0.36028 0.36431 0.37022 Eigenvalues --- 0.37341 0.37691 0.38438 0.38780 0.39218 Eigenvalues --- 0.39671 0.41972 0.42625 0.43296 0.44750 Eigenvalues --- 0.45117 0.46196 0.46486 0.47197 0.47709 Eigenvalues --- 0.48191 0.48560 0.49279 0.50367 0.50833 Eigenvalues --- 0.51734 0.52731 0.53979 0.54660 0.58843 Eigenvalues --- 0.61189 0.65235 1.24277 En-DIIS/RFO-DIIS IScMMF= 0 using points: 223 222 221 220 219 RFO step: Lambda=-2.57879001D-11. DidBck=T Rises=F RFO-DIIS coefs: 0.13024 0.34401 0.16519 0.09546 0.26511 Iteration 1 RMS(Cart)= 0.00000922 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27539 0.00000 0.00000 0.00000 0.00000 3.27539 R2 3.24657 0.00000 0.00000 0.00000 0.00000 3.24657 R3 2.55986 0.00000 0.00000 0.00000 0.00000 2.55986 R4 2.54146 0.00000 0.00000 0.00000 0.00000 2.54146 R5 2.65406 0.00000 0.00000 0.00000 0.00000 2.65407 R6 1.84110 0.00000 0.00000 0.00000 0.00000 1.84110 R7 2.55559 0.00000 0.00000 0.00000 0.00000 2.55558 R8 2.54013 0.00000 0.00000 0.00000 0.00000 2.54013 R9 2.73568 0.00000 0.00000 0.00000 0.00000 2.73568 R10 2.49454 0.00000 0.00000 0.00000 0.00000 2.49454 R11 2.56897 0.00000 0.00000 0.00000 0.00000 2.56897 R12 2.49730 0.00000 0.00000 0.00000 0.00000 2.49730 R13 2.46222 0.00000 0.00000 0.00000 0.00000 2.46222 R14 2.60716 0.00000 0.00000 0.00000 0.00000 2.60716 R15 2.19182 0.00000 0.00000 0.00000 0.00000 2.19181 R16 2.04249 0.00000 0.00000 0.00000 0.00000 2.04249 R17 2.04181 0.00000 0.00000 0.00000 0.00000 2.04181 R18 2.93579 0.00000 0.00000 0.00000 0.00000 2.93579 R19 2.06050 0.00000 0.00000 0.00000 0.00000 2.06050 R20 2.06040 0.00000 0.00000 0.00000 0.00000 2.06040 R21 2.95522 0.00000 0.00000 0.00000 0.00000 2.95522 R22 2.88413 0.00000 0.00000 0.00000 0.00000 2.88413 R23 2.90170 0.00000 0.00000 0.00000 0.00000 2.90171 R24 2.84683 0.00000 0.00000 0.00000 0.00000 2.84683 R25 2.06379 0.00000 0.00000 0.00000 0.00000 2.06379 R26 2.06364 0.00000 0.00000 0.00000 0.00000 2.06364 R27 2.06424 0.00000 0.00000 0.00000 0.00000 2.06424 R28 2.06410 0.00000 0.00000 0.00000 0.00000 2.06410 R29 2.58135 0.00000 0.00000 0.00000 0.00000 2.58135 R30 2.04049 0.00000 0.00000 0.00000 0.00000 2.04049 R31 2.78674 0.00000 0.00000 0.00000 0.00000 2.78673 R32 2.71258 0.00000 0.00000 0.00000 0.00000 2.71259 R33 2.64609 0.00000 0.00000 0.00000 0.00000 2.64609 R34 2.64535 0.00000 0.00000 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0.00000 1.86063 A3 1.91279 0.00000 0.00000 0.00000 0.00000 1.91280 A4 2.11298 0.00000 0.00000 0.00000 0.00000 2.11298 A5 2.25554 0.00000 0.00000 0.00000 0.00000 2.25553 A6 1.78838 0.00000 0.00000 0.00000 0.00000 1.78838 A7 1.78572 0.00000 0.00000 0.00000 0.00000 1.78572 A8 1.95767 0.00000 0.00000 0.00000 0.00000 1.95766 A9 2.00893 0.00000 0.00000 0.00000 0.00000 2.00894 A10 2.12277 0.00000 0.00000 0.00000 0.00000 2.12277 A11 2.15146 0.00000 0.00000 0.00000 0.00000 2.15146 A12 1.92894 0.00000 0.00000 0.00000 0.00000 1.92894 A13 2.14437 0.00000 0.00000 0.00000 0.00000 2.14437 A14 2.20985 0.00000 0.00000 0.00000 0.00000 2.20985 A15 1.95449 0.00000 0.00000 0.00000 0.00000 1.95449 A16 1.90065 0.00000 0.00000 0.00000 0.00000 1.90065 A17 1.86028 0.00000 0.00000 0.00000 0.00000 1.86028 A18 1.93133 0.00000 0.00000 0.00000 0.00000 1.93134 A19 1.91787 0.00000 0.00000 0.00000 0.00000 1.91787 A20 1.89709 0.00000 0.00000 0.00000 0.00000 1.89709 A21 1.91354 0.00000 0.00000 0.00000 0.00000 1.91354 A22 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Converged? Maximum Force 0.000002 0.000002 NO RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000055 0.000006 NO RMS Displacement 0.000009 0.000004 NO Predicted change in Energy=-3.721560D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992906 7.927677 6.677241 2 9 0 -2.007028 10.812340 2.835650 3 9 0 2.412027 9.469451 -0.000116 4 8 0 1.072981 8.393436 4.471210 5 7 0 1.117253 11.169692 5.084442 6 7 0 2.151757 10.906542 5.914757 7 7 0 2.699672 12.550830 4.462379 8 7 0 -0.511384 7.358188 6.486225 9 7 0 3.789805 4.281895 11.978590 10 6 0 3.071513 11.759307 5.503196 11 6 0 1.464084 12.145299 4.227288 12 6 0 -0.104891 10.396144 5.145308 13 6 0 -0.064489 9.169025 4.193428 14 6 0 -1.365203 8.319446 4.372160 15 6 0 -1.373771 7.104245 3.433531 16 6 0 -1.499386 7.859307 5.800357 17 6 0 -2.209263 7.235649 8.040534 18 6 0 -0.890946 7.007101 7.765326 19 6 0 2.997861 4.744252 11.268434 20 6 0 0.109689 6.428980 8.681393 21 6 0 -0.108386 6.398465 10.064219 22 6 0 0.832836 5.843622 10.916359 23 6 0 2.017521 5.316181 10.389620 24 6 0 2.251287 5.348925 9.010532 25 6 0 1.300603 5.902594 8.167335 26 6 0 0.062450 9.652387 2.751350 27 6 0 1.187974 9.325461 1.997128 28 6 0 1.313251 9.799686 0.701561 29 6 0 0.352933 10.600275 0.105801 30 6 0 -0.775606 10.932585 0.846857 31 6 0 -0.899274 10.457749 2.141288 32 1 0 4.042586 11.816632 5.974301 33 1 0 0.794627 12.524696 3.468792 34 1 0 0.904674 7.946531 5.320414 35 1 0 -2.219803 8.957039 4.135849 36 1 0 -2.757780 7.022026 8.945749 37 1 0 -1.011558 6.825593 10.485835 38 1 0 0.658252 5.825470 11.985913 39 1 0 3.170003 4.940427 8.605432 40 1 0 1.475419 5.924257 7.098181 41 1 0 1.961286 8.705440 2.430137 42 1 0 0.485438 10.953814 -0.909428 43 1 0 -1.558932 11.555861 0.432547 44 1 0 -0.946215 11.045175 4.900695 45 1 0 -0.210299 10.061441 6.177611 46 1 0 -0.494592 6.482332 3.614649 47 1 0 -2.270374 6.502883 3.599942 48 1 0 -1.365058 7.426657 2.389958 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.904188 0.000000 3 F 8.727970 5.419683 0.000000 4 O 4.649187 4.244127 4.789948 0.000000 5 N 5.471844 3.865993 5.515432 2.843521 0.000000 6 N 5.993544 5.175449 6.092511 3.092457 1.352357 7 N 7.660587 5.274620 5.430607 4.464317 2.190560 8 N 2.553185 5.243550 7.421346 2.764460 4.375502 9 N 9.348860 12.642917 13.126249 8.980348 10.105125 10 C 7.268903 5.814132 5.997066 4.048236 2.083779 11 C 6.607221 3.970146 5.092121 3.780071 1.344178 12 C 4.096434 3.020905 5.802502 2.419222 1.447660 13 C 4.035579 2.884009 4.879467 1.404472 2.488591 14 C 2.848912 2.997887 5.891246 2.441317 3.846275 15 C 3.717700 3.808996 5.631732 2.953877 5.045648 16 C 1.733262 4.215163 7.178942 2.944317 4.279952 17 C 1.718012 6.318579 9.539300 4.985346 5.939771 18 C 2.539611 6.326706 8.790614 4.078006 5.342955 19 C 8.191613 11.531802 12.233189 7.951349 9.113984 20 C 3.986077 7.607040 9.482289 4.744750 6.035527 21 C 4.704313 8.679824 10.820086 6.054526 7.004639 22 C 6.078627 9.902063 11.610766 6.935356 7.903111 23 C 6.760624 10.171884 11.196066 6.737153 7.951037 24 C 6.292517 9.279619 9.909407 5.591323 7.112070 25 C 4.975496 7.966988 8.981369 4.462896 6.105748 26 C 5.265211 2.373887 3.622781 2.358824 2.976263 27 C 6.429387 3.622426 2.346918 2.646313 3.596900 28 C 7.599747 4.074807 1.344885 4.030573 4.596192 29 C 7.843548 3.614756 2.351563 4.944230 5.069052 30 C 6.923818 2.342254 3.608203 4.795883 4.647178 31 C 5.599948 1.354618 4.065349 3.685067 3.638049 32 H 8.069463 6.888945 6.622812 4.774527 3.125372 33 H 6.765510 3.343995 4.897329 4.260239 2.133178 34 H 4.127040 4.781729 5.735803 0.974268 3.238771 35 H 2.848850 2.275508 6.230780 3.357461 4.114803 36 H 2.453899 7.229345 10.618159 6.047893 6.865035 37 H 4.432348 8.683919 11.343107 6.555848 7.251074 38 H 6.777332 10.756390 12.649871 7.952183 8.740806 39 H 7.114986 9.724783 9.754078 5.780359 7.444117 40 H 4.914958 7.361384 7.989458 3.627640 5.630099 41 H 6.571668 4.511206 2.587085 2.247757 3.718906 42 H 8.877721 4.500890 2.596522 5.987655 6.030943 43 H 7.363165 2.555096 4.506531 5.765302 5.380634 44 H 4.130842 2.333228 6.146433 3.360555 2.075371 45 H 3.541960 3.867918 6.737311 2.709402 2.045882 46 H 4.208332 4.652233 5.517050 2.615970 5.170075 47 H 3.467255 4.384622 6.609525 3.938442 5.954734 48 H 4.613209 3.474711 4.914451 3.348179 5.237596 6 7 8 9 10 6 N 0.000000 7 N 2.261260 0.000000 8 N 4.473222 6.431980 0.000000 9 N 9.129032 11.227516 7.624295 0.000000 10 C 1.320054 1.359439 5.759631 9.917579 0.000000 11 C 2.203398 1.321514 5.649930 11.283829 2.088243 12 C 2.438241 3.602033 3.345515 9.962251 3.475032 13 C 3.300558 4.376017 2.955632 9.967365 4.273121 14 C 4.630516 5.868216 2.474327 10.036618 5.726809 15 C 5.748330 6.878718 3.182316 10.375269 6.761189 16 C 4.757056 6.436821 1.302952 8.885042 6.015932 17 C 6.083821 8.071678 2.305143 7.760269 7.401903 18 C 5.280936 7.384777 1.379649 6.862052 6.588003 19 C 8.206800 10.361176 6.482051 1.159858 9.080440 20 C 5.645607 7.873064 2.463315 5.387461 6.876462 21 C 6.530623 8.781651 3.726327 4.831208 7.723556 22 C 7.238006 9.493449 4.871029 3.508702 8.325223 23 C 7.162022 9.377509 5.079532 2.595296 8.154871 24 C 6.362455 8.529607 4.247542 3.509268 7.353039 25 C 5.553203 7.738419 2.868481 4.832024 6.673443 26 C 3.993151 4.275925 4.420625 11.308285 4.589796 27 C 4.333187 4.331939 5.187482 11.482015 4.665172 28 C 5.394964 4.861554 6.538542 12.796512 5.476066 29 C 6.088804 5.318986 7.208882 13.881539 6.153527 30 C 5.852670 5.269561 6.681960 13.747368 6.096334 31 C 4.873323 4.766641 5.351281 12.526019 5.363173 32 H 2.099295 2.151366 6.393624 9.637824 1.080837 33 H 3.231558 2.148742 6.123999 12.220128 3.147829 34 H 3.266515 5.015756 1.926261 8.129259 4.389289 35 H 5.106429 6.101081 3.316517 10.930734 6.141692 36 H 6.955569 8.969508 3.347919 7.718634 8.262789 37 H 6.896047 9.101296 4.065798 5.634874 8.114166 38 H 8.056475 10.295700 5.827851 3.491318 9.113720 39 H 6.623525 8.677807 4.887660 3.492280 7.492042 40 H 5.165374 7.235863 2.525477 5.645541 6.256141 41 H 4.125979 4.411604 4.937715 10.681020 4.472404 42 H 7.024839 6.025745 8.283590 14.884031 6.961203 43 H 6.651726 5.946866 7.440755 14.657103 6.869781 44 H 3.262663 3.968829 4.036936 10.875129 4.124940 45 H 2.522419 4.196071 2.737421 9.113471 3.756046 46 H 5.645112 6.910039 3.002225 9.651605 6.643055 47 H 6.656262 7.875456 3.486577 10.576403 7.732278 48 H 6.074684 6.861057 4.184835 11.331549 6.938823 11 12 13 14 15 11 C 0.000000 12 C 2.522695 0.000000 13 C 3.346026 1.553553 0.000000 14 C 4.760568 2.549278 1.563837 0.000000 15 C 5.839153 3.921331 2.560270 1.535517 0.000000 16 C 5.443017 2.968038 2.521213 1.506480 2.487522 17 C 7.220733 4.774876 4.810220 3.917144 4.683993 18 C 6.668205 4.355225 4.256219 3.668889 4.359703 19 C 10.329845 8.891772 8.888886 8.909373 9.277200 20 C 7.372228 5.318677 5.261179 4.931395 5.495151 21 C 8.340775 6.338543 6.491849 6.137531 6.787145 22 C 9.211584 7.410115 7.553892 7.334004 7.902594 23 C 9.215068 7.603516 7.587619 7.528097 7.942619 24 C 8.348043 6.779819 6.569663 6.589195 6.879326 25 C 7.383905 5.594644 5.322122 5.229823 5.568226 26 C 3.218320 2.512412 1.526218 2.538100 3.003520 27 C 3.605736 3.567758 2.533154 3.629264 3.682336 28 C 4.237382 4.702529 3.806447 4.778966 4.684992 29 C 4.539649 5.064376 4.351025 5.133809 5.126161 30 C 4.232517 4.383413 3.849074 4.427627 4.658849 31 C 3.575568 3.107889 2.562997 3.125095 3.625056 32 H 3.131892 4.461679 5.200903 6.636365 7.615709 33 H 1.080477 2.854921 3.538885 4.813010 5.838192 34 H 4.374645 2.655275 1.924543 2.488090 3.075888 35 H 4.872822 2.750070 2.166480 1.092112 2.154499 36 H 8.144688 5.732874 5.869240 4.953816 5.683907 37 H 8.578898 6.487842 6.781076 6.303466 7.067095 38 H 10.039217 8.262404 8.510261 8.263385 8.882997 39 H 8.601656 7.243081 6.914387 7.064450 7.216408 40 H 6.851534 5.129216 4.619245 4.608389 4.789563 41 H 3.912747 3.807850 2.725412 3.871172 3.833175 42 H 5.363137 6.108954 5.433879 6.185462 6.094025 43 H 4.887343 5.066488 4.698359 5.102202 5.371878 44 H 2.733732 1.090368 2.190344 2.807935 4.226856 45 H 3.309046 1.090314 2.180516 2.761884 4.198649 46 H 6.023366 4.220510 2.781779 2.169510 1.092032 47 H 6.795336 4.715395 3.510907 2.171533 1.092348 48 H 5.800466 4.242384 2.824859 2.173981 1.092277 16 17 18 19 20 16 C 0.000000 17 C 2.431309 0.000000 18 C 2.226558 1.365992 0.000000 19 C 7.734899 6.613663 5.702198 0.000000 20 C 3.596571 2.537510 1.474677 4.227603 0.000000 21 C 4.716933 3.034776 2.503546 3.719586 1.400248 22 C 5.972915 4.411630 3.775461 2.453550 2.420880 23 C 6.316443 5.202718 4.266767 1.435438 2.792165 24 C 5.538482 4.939346 3.764799 2.453798 2.421011 25 C 4.155869 3.756631 2.486852 3.720115 1.399862 26 C 3.866642 6.243138 5.748605 10.259003 6.749666 27 C 4.882220 7.240945 6.555060 10.498584 7.364217 28 C 6.137892 8.534806 7.909096 11.834446 8.745738 29 C 6.585740 8.991415 8.551402 12.879946 9.539373 30 C 5.874186 8.214115 7.955372 12.694242 9.079986 31 C 4.527783 6.848291 6.598246 11.451484 7.747384 32 H 6.812058 8.021243 7.118925 8.895945 7.198806 33 H 5.697767 7.609086 7.193415 11.234944 8.049727 34 H 2.453051 4.195356 3.175590 7.072125 3.772418 35 H 2.120048 4.267301 4.329114 9.790064 5.699086 36 H 3.489711 1.079778 2.208776 6.611393 2.940063 37 H 4.822887 2.753569 2.729223 4.584745 2.161136 38 H 6.859519 5.077132 4.648615 2.675365 3.403675 39 H 6.179927 5.875684 4.633381 2.675761 3.403980 40 H 3.778655 4.023017 2.686506 4.593610 2.150936 41 H 4.904139 7.143551 6.283616 9.740687 6.905713 42 H 7.650930 10.059224 9.629244 13.898606 10.611275 43 H 6.517779 8.773176 8.654887 13.585979 9.854576 44 H 3.356359 5.095720 4.951284 9.788026 6.059527 45 H 2.579431 3.930832 3.509005 8.030023 4.423357 46 H 2.771821 4.805834 4.202452 8.590609 5.102930 47 H 2.697431 4.501059 4.416728 9.468519 5.611711 48 H 3.440356 5.716482 5.412522 10.249765 6.538531 21 22 23 24 25 21 C 0.000000 22 C 1.385601 0.000000 23 C 2.407634 1.399688 0.000000 24 C 2.789237 2.426707 1.399143 0.000000 25 C 2.414395 2.789160 2.407571 1.386121 0.000000 26 C 8.005950 9.042541 8.998230 7.904945 6.702750 27 C 8.679044 9.581336 9.337901 8.132116 7.056922 28 C 10.062242 10.964640 10.698425 9.472496 8.421714 29 C 10.818415 11.820500 11.681157 10.510693 9.378412 30 C 10.293842 11.396468 11.419714 10.343352 9.121450 31 C 8.937344 10.064404 10.147827 9.122095 7.867791 32 H 7.957042 8.390666 8.114912 7.366049 6.877769 33 H 9.046866 10.005221 10.067573 9.182833 8.135388 34 H 5.091805 5.978460 5.818420 4.709341 3.526953 35 H 6.793376 8.061469 8.385727 7.534698 6.162449 36 H 2.942634 4.261978 5.272397 5.281498 4.281300 37 H 1.084398 2.133403 3.385691 3.873400 3.401978 38 H 2.146851 1.083862 2.157578 3.408482 3.872997 39 H 3.873211 3.408592 2.157019 1.083982 2.147638 40 H 3.395687 3.872712 3.390752 2.142444 1.083569 41 H 8.239228 9.026592 8.651220 7.392692 6.419337 42 H 11.896418 12.887358 12.720011 11.529901 10.419546 43 H 11.021430 12.176228 12.282830 11.252806 9.998165 44 H 6.996846 8.149195 8.469557 7.717645 6.493478 45 H 5.341676 6.429141 6.724708 6.024339 4.851581 46 H 6.461667 7.448824 7.319211 6.159546 4.928060 47 H 6.817035 7.974615 8.117514 7.145035 5.828662 48 H 7.844149 8.946297 8.938150 7.824763 6.542675 26 27 28 29 30 26 C 0.000000 27 C 1.393749 0.000000 28 C 2.405791 1.385308 0.000000 29 C 2.825208 2.428902 1.384949 0.000000 30 C 2.443018 2.785968 2.380734 1.390394 0.000000 31 C 1.394883 2.378963 2.720501 2.394065 1.384310 32 H 5.559933 5.492963 6.270497 7.037923 7.091347 33 H 3.049749 3.543391 3.918191 3.899769 3.446011 34 H 3.196776 3.609146 4.993488 5.876986 5.634942 35 H 2.758447 4.040150 4.998686 5.055738 4.099507 36 H 7.296786 8.316137 9.604964 10.031206 9.209427 37 H 8.304608 9.118411 10.487229 11.129023 10.480121 38 H 10.013862 10.597470 11.981654 12.807383 12.337631 39 H 8.132018 8.174756 9.462087 10.593087 10.567368 40 H 5.898336 6.137715 7.480775 8.486371 8.320427 41 H 2.146034 1.081634 2.145996 3.402901 3.867496 42 H 3.908187 3.404873 2.147690 1.083161 2.162226 43 H 3.410123 3.868862 3.377270 2.162207 1.083386 44 H 2.752626 3.992854 4.928403 4.987658 4.058988 45 H 3.461356 4.469147 5.690065 6.121638 5.430967 46 H 3.332390 3.678421 4.770661 5.476109 5.248275 47 H 4.010181 4.743009 5.666735 5.989940 5.425501 48 H 2.668755 3.205892 3.956676 4.270916 3.875583 31 32 33 34 35 31 C 0.000000 32 H 6.400042 0.000000 33 H 2.983930 4.162712 0.000000 34 H 4.434781 5.025111 4.939657 0.000000 35 H 2.823863 7.125637 4.718043 3.490942 0.000000 36 H 7.845950 8.835311 8.537917 5.235584 5.212373 37 H 9.101462 8.414795 9.218512 5.622279 6.806264 38 H 10.990930 9.137134 10.836954 6.999179 8.928238 39 H 9.422580 7.413935 9.463013 4.995970 8.072196 40 H 7.124781 6.524839 7.563183 2.752416 5.623864 41 H 3.367020 5.154845 4.126332 3.169554 4.522639 42 H 3.386795 7.796377 4.661768 6.930400 6.063024 43 H 2.135602 7.883911 3.961902 6.556513 4.572207 44 H 2.821631 5.160998 2.696267 3.633669 2.562681 45 H 4.113836 4.605329 3.796735 2.539842 3.070278 46 H 4.258931 7.389769 6.180091 2.647916 3.061401 47 H 4.432668 8.586441 6.758229 3.889097 2.512495 48 H 3.076736 7.833390 5.640755 3.742930 2.474023 36 37 38 39 40 36 H 0.000000 37 H 2.336609 0.000000 38 H 4.726904 2.457386 0.000000 39 H 6.291859 4.957340 4.303470 0.000000 40 H 4.747482 4.298100 4.956557 2.472113 0.000000 41 H 8.219287 8.790102 10.065038 7.332843 5.455426 42 H 11.095132 12.212093 13.878747 11.571528 9.507802 43 H 9.719440 11.124012 13.085624 11.529217 9.238665 44 H 5.985814 7.000209 8.945387 8.242346 6.075941 45 H 4.836352 5.447340 7.241147 6.598905 4.561292 46 H 5.816693 6.899150 8.475764 6.380802 4.040716 47 H 5.393026 7.007444 8.908437 7.556050 5.157853 48 H 6.714298 8.125851 9.936797 8.085804 5.700252 41 42 43 44 45 41 H 0.000000 42 H 4.287891 0.000000 43 H 4.950475 2.518493 0.000000 44 H 4.475665 5.984606 4.538785 0.000000 45 H 4.538511 7.176804 6.087517 1.771953 0.000000 46 H 3.518041 6.435984 6.082704 4.762081 4.411306 47 H 4.911888 6.909393 6.005924 4.906910 4.853001 48 H 3.563911 5.172149 4.573770 4.424127 4.756245 46 47 48 46 H 0.000000 47 H 1.775962 0.000000 48 H 1.774635 1.771163 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2319120 0.0729733 0.0655470 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.4766662314 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4342100306 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-13308.chk" B after Tr= 0.000022 -0.000001 -0.000004 Rot= 1.000000 0.000000 0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 7.99D-15 for 3649. Iteration 1 A*A^-1 deviation from orthogonality is 2.64D-15 for 3052 2950. Iteration 1 A^-1*A deviation from unit magnitude is 7.99D-15 for 3649. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 3634 726. Error on total polarization charges = 0.01037 SCF Done: E(RwB97XD) = -1794.99735037 A.U. after 3 cycles NFock= 3 Conv=0.71D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000353 0.000001948 0.000001256 2 9 0.000000316 0.000001772 0.000001442 3 9 -0.000001872 -0.000000464 -0.000000472 4 8 -0.000001180 0.000000188 -0.000000702 5 7 0.000001175 -0.000000212 -0.000000235 6 7 0.000001587 -0.000001362 -0.000000474 7 7 0.000001792 -0.000001294 -0.000000573 8 7 -0.000001018 0.000000524 0.000000184 9 7 0.000000260 -0.000003203 -0.000001580 10 6 0.000002020 -0.000001623 -0.000000109 11 6 0.000002290 -0.000000627 -0.000000242 12 6 0.000001251 0.000000104 0.000000693 13 6 0.000000171 -0.000000053 -0.000000364 14 6 -0.000000618 0.000001399 0.000000693 15 6 -0.000001317 0.000001588 0.000000629 16 6 -0.000000049 0.000000903 0.000000416 17 6 -0.000000023 0.000001467 0.000000847 18 6 0.000000293 0.000000311 -0.000000027 19 6 -0.000000552 -0.000002290 -0.000002310 20 6 0.000000194 -0.000000678 -0.000000098 21 6 0.000000629 -0.000000428 0.000000171 22 6 0.000000238 -0.000000851 -0.000000755 23 6 0.000000220 -0.000002044 -0.000001172 24 6 -0.000000564 -0.000001469 -0.000001035 25 6 -0.000000600 -0.000001138 -0.000000640 26 6 -0.000000355 0.000000578 0.000000698 27 6 -0.000001149 -0.000000064 0.000000039 28 6 -0.000000500 0.000000021 -0.000000624 29 6 -0.000000694 0.000000597 0.000000333 30 6 -0.000000475 0.000001351 0.000001017 31 6 0.000000257 0.000001189 0.000000756 32 1 0.000002323 -0.000002462 -0.000001117 33 1 0.000001756 -0.000000089 0.000000663 34 1 -0.000000234 -0.000000442 -0.000000286 35 1 -0.000000294 0.000001906 0.000000849 36 1 0.000000378 0.000001434 0.000001291 37 1 0.000000844 0.000000024 0.000000246 38 1 0.000000850 -0.000001147 -0.000000497 39 1 -0.000001122 -0.000002230 -0.000001584 40 1 -0.000001010 -0.000000789 -0.000000672 41 1 -0.000001033 -0.000000607 -0.000000634 42 1 -0.000001005 0.000000818 0.000000174 43 1 -0.000000118 0.000001853 0.000001206 44 1 0.000001309 0.000001057 0.000000760 45 1 0.000001386 0.000000319 0.000000523 46 1 -0.000002170 0.000000771 -0.000000018 47 1 -0.000001994 0.000001940 0.000000768 48 1 -0.000001942 0.000001509 0.000000568 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003203 RMS 0.000001102 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000000888 RMS 0.000000155 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= -1.08D-10 DEPred=-3.72D-11 R= 2.90D+00 Trust test= 2.90D+00 RLast= 7.02D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 0 -1 0 0 -1 -1 ITU= 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 ITU= -1 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 0 -1 -1 0 0 0 -1 ITU= 0 0 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 ITU= 0 0 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 -1 0 0 Eigenvalues --- 0.00202 0.00411 0.00504 0.00666 0.00819 Eigenvalues --- 0.00941 0.01159 0.01382 0.01477 0.01639 Eigenvalues --- 0.01689 0.01725 0.01815 0.01851 0.01937 Eigenvalues --- 0.02014 0.02061 0.02103 0.02150 0.02187 Eigenvalues --- 0.02239 0.02248 0.02297 0.02339 0.02386 Eigenvalues --- 0.02567 0.02654 0.02743 0.02925 0.02933 Eigenvalues --- 0.03274 0.03850 0.04309 0.04462 0.04578 Eigenvalues --- 0.04836 0.05090 0.05187 0.05474 0.05555 Eigenvalues --- 0.05839 0.06161 0.06457 0.06917 0.07223 Eigenvalues --- 0.07578 0.08668 0.08751 0.10078 0.10529 Eigenvalues --- 0.11457 0.12743 0.13332 0.13650 0.14027 Eigenvalues --- 0.14246 0.14662 0.14861 0.15026 0.15356 Eigenvalues --- 0.15511 0.15800 0.15970 0.16152 0.16820 Eigenvalues --- 0.17163 0.18314 0.19164 0.19615 0.19988 Eigenvalues --- 0.20521 0.20816 0.21591 0.21737 0.21996 Eigenvalues --- 0.22187 0.22482 0.22777 0.23122 0.24029 Eigenvalues --- 0.24189 0.24448 0.25868 0.27002 0.27446 Eigenvalues --- 0.27800 0.28432 0.29645 0.30523 0.31425 Eigenvalues --- 0.31777 0.32089 0.33136 0.33401 0.34058 Eigenvalues --- 0.34273 0.34413 0.34629 0.34747 0.35063 Eigenvalues --- 0.35228 0.35376 0.35494 0.35551 0.35623 Eigenvalues --- 0.35735 0.35909 0.35974 0.36443 0.37147 Eigenvalues --- 0.37708 0.38075 0.38884 0.39122 0.39590 Eigenvalues --- 0.40271 0.42225 0.42453 0.43330 0.44382 Eigenvalues --- 0.45643 0.46234 0.46596 0.46943 0.47224 Eigenvalues --- 0.48015 0.48878 0.49504 0.49615 0.51046 Eigenvalues --- 0.52165 0.53182 0.54407 0.55643 0.58344 Eigenvalues --- 0.61206 0.65193 1.25295 En-DIIS/RFO-DIIS IScMMF= 0 using points: 224 223 222 221 220 RFO step: Lambda=-1.44663559D-11. DidBck=T Rises=F RFO-DIIS coefs: 0.21805 0.17040 0.29061 0.15632 0.16463 Iteration 1 RMS(Cart)= 0.00000491 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27539 0.00000 0.00000 0.00000 0.00000 3.27539 R2 3.24657 0.00000 0.00000 0.00000 0.00000 3.24657 R3 2.55986 0.00000 0.00000 0.00000 0.00000 2.55986 R4 2.54146 0.00000 0.00000 0.00000 0.00000 2.54146 R5 2.65407 0.00000 0.00000 0.00000 0.00000 2.65406 R6 1.84110 0.00000 0.00000 0.00000 0.00000 1.84110 R7 2.55558 0.00000 0.00000 0.00000 0.00000 2.55558 R8 2.54013 0.00000 0.00000 0.00000 0.00000 2.54013 R9 2.73568 0.00000 0.00000 0.00000 0.00000 2.73568 R10 2.49454 0.00000 0.00000 0.00000 0.00000 2.49454 R11 2.56897 0.00000 0.00000 0.00000 0.00000 2.56897 R12 2.49730 0.00000 0.00000 0.00000 0.00000 2.49730 R13 2.46222 0.00000 0.00000 0.00000 0.00000 2.46222 R14 2.60716 0.00000 0.00000 0.00000 0.00000 2.60716 R15 2.19181 0.00000 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Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000028 0.000006 NO RMS Displacement 0.000005 0.000004 NO Predicted change in Energy=-2.255191D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992907 7.927682 6.677243 2 9 0 -2.007024 10.812344 2.835653 3 9 0 2.412028 9.469443 -0.000113 4 8 0 1.072980 8.393435 4.471211 5 7 0 1.117253 11.169693 5.084440 6 7 0 2.151756 10.906546 5.914758 7 7 0 2.699671 12.550832 4.462377 8 7 0 -0.511388 7.358186 6.486224 9 7 0 3.789813 4.281906 11.978586 10 6 0 3.071512 11.759312 5.503197 11 6 0 1.464086 12.145298 4.227284 12 6 0 -0.104890 10.396144 5.145310 13 6 0 -0.064489 9.169025 4.193430 14 6 0 -1.365204 8.319449 4.372160 15 6 0 -1.373772 7.104248 3.433531 16 6 0 -1.499389 7.859308 5.800357 17 6 0 -2.209266 7.235652 8.040535 18 6 0 -0.890949 7.007099 7.765326 19 6 0 2.997866 4.744256 11.268429 20 6 0 0.109686 6.428975 8.681391 21 6 0 -0.108389 6.398456 10.064217 22 6 0 0.832835 5.843616 10.916356 23 6 0 2.017522 5.316180 10.389616 24 6 0 2.251288 5.348928 9.010529 25 6 0 1.300602 5.902596 8.167333 26 6 0 0.062452 9.652387 2.751353 27 6 0 1.187976 9.325459 1.997132 28 6 0 1.313253 9.799681 0.701563 29 6 0 0.352935 10.600270 0.105802 30 6 0 -0.775604 10.932583 0.846859 31 6 0 -0.899271 10.457750 2.141291 32 1 0 4.042584 11.816638 5.974303 33 1 0 0.794627 12.524693 3.468788 34 1 0 0.904674 7.946529 5.320415 35 1 0 -2.219803 8.957042 4.135847 36 1 0 -2.757782 7.022030 8.945752 37 1 0 -1.011564 6.825578 10.485834 38 1 0 0.658251 5.825462 11.985911 39 1 0 3.170005 4.940434 8.605427 40 1 0 1.475419 5.924264 7.098179 41 1 0 1.961286 8.705436 2.430140 42 1 0 0.485438 10.953805 -0.909429 43 1 0 -1.558930 11.555858 0.432548 44 1 0 -0.946214 11.045176 4.900697 45 1 0 -0.210295 10.061444 6.177614 46 1 0 -0.494596 6.482331 3.614652 47 1 0 -2.270378 6.502890 3.599939 48 1 0 -1.365055 7.426661 2.389959 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.904187 0.000000 3 F 8.727968 5.419683 0.000000 4 O 4.649187 4.244124 4.789946 0.000000 5 N 5.471844 3.865986 5.515430 2.843522 0.000000 6 N 5.993544 5.175443 6.092512 3.092461 1.352357 7 N 7.660587 5.274613 5.430609 4.464320 2.190560 8 N 2.553184 5.243548 7.421344 2.764461 4.375506 9 N 9.348862 12.642910 13.126236 8.980342 10.105120 10 C 7.268903 5.814126 5.997070 4.048241 2.083779 11 C 6.607221 3.970139 5.092119 3.780071 1.344178 12 C 4.096433 3.020902 5.802502 2.419221 1.447659 13 C 4.035578 2.884007 4.879466 1.404470 2.488591 14 C 2.848913 2.997885 5.891243 2.441317 3.846275 15 C 3.717702 3.808995 5.631727 2.953875 5.045647 16 C 1.733262 4.215161 7.178940 2.944317 4.279954 17 C 1.718012 6.318578 9.539298 4.985346 5.939773 18 C 2.539612 6.326704 8.790611 4.078007 5.342959 19 C 8.191614 11.531795 12.233177 7.951344 9.113981 20 C 3.986078 7.607039 9.482286 4.744751 6.035533 21 C 4.704314 8.679825 10.820084 6.054527 7.004647 22 C 6.078628 9.902061 11.610761 6.935355 7.903115 23 C 6.760626 10.171880 11.196057 6.737149 7.951037 24 C 6.292517 9.279613 9.909397 5.591318 7.112068 25 C 4.975496 7.966984 8.981361 4.462893 6.105748 26 C 5.265210 2.373886 3.622780 2.358821 2.976259 27 C 6.429386 3.622425 2.346917 2.646311 3.596898 28 C 7.599746 4.074808 1.344884 4.030571 4.596189 29 C 7.843546 3.614757 2.351563 4.944226 5.069049 30 C 6.923817 2.342254 3.608203 4.795879 4.647173 31 C 5.599948 1.354619 4.065349 3.685063 3.638043 32 H 8.069463 6.888939 6.622815 4.774532 3.125373 33 H 6.765509 3.343987 4.897327 4.260238 2.133177 34 H 4.127042 4.781727 5.735800 0.974268 3.238774 35 H 2.848853 2.275505 6.230777 3.357461 4.114802 36 H 2.453899 7.229345 10.618158 6.047893 6.865037 37 H 4.432349 8.683922 11.343108 6.555852 7.251086 38 H 6.777333 10.756389 12.649866 7.952183 8.740812 39 H 7.114986 9.724775 9.754065 5.780353 7.444112 40 H 4.914957 7.361376 7.989449 3.627634 5.630094 41 H 6.571668 4.511206 2.587084 2.247755 3.718906 42 H 8.877719 4.500890 2.596523 5.987652 6.030942 43 H 7.363163 2.555096 4.506531 5.765298 5.380630 44 H 4.130839 2.333224 6.146435 3.360555 2.075371 45 H 3.541963 3.867917 6.737310 2.709402 2.045881 46 H 4.208332 4.652234 5.517049 2.615971 5.170077 47 H 3.467258 4.384619 6.609519 3.938441 5.954732 48 H 4.613212 3.474711 4.914444 3.348174 5.237592 6 7 8 9 10 6 N 0.000000 7 N 2.261260 0.000000 8 N 4.473228 6.431985 0.000000 9 N 9.129026 11.227509 7.624295 0.000000 10 C 1.320054 1.359440 5.759638 9.917572 0.000000 11 C 2.203398 1.321514 5.649934 11.283822 2.088243 12 C 2.438240 3.602033 3.345517 9.962244 3.475031 13 C 3.300559 4.376018 2.955632 9.967359 4.273123 14 C 4.630517 5.868216 2.474327 10.036616 5.726810 15 C 5.748331 6.878717 3.182314 10.375268 6.761190 16 C 4.757059 6.436824 1.302951 8.885042 6.015935 17 C 6.083823 8.071680 2.305143 7.760271 7.401905 18 C 5.280942 7.384782 1.379648 6.862053 6.588008 19 C 8.206797 10.361172 6.482050 1.159859 9.080436 20 C 5.645614 7.873070 2.463316 5.387461 6.876469 21 C 6.530632 8.781660 3.726329 4.831208 7.723565 22 C 7.238011 9.493454 4.871029 3.508702 8.325228 23 C 7.162023 9.377509 5.079532 2.595296 8.154872 24 C 6.362454 8.529604 4.247542 3.509268 7.353038 25 C 5.553205 7.738420 2.868480 4.832024 6.673445 26 C 3.993149 4.275922 4.420624 11.308277 4.589795 27 C 4.333187 4.331938 5.187480 11.482004 4.665174 28 C 5.394964 4.861554 6.538541 12.796501 5.476068 29 C 6.088803 5.318985 7.208880 13.881529 6.153528 30 C 5.852667 5.269557 6.681958 13.747359 6.096332 31 C 4.873318 4.766635 5.351280 12.526010 5.363170 32 H 2.099296 2.151366 6.393631 9.637816 1.080837 33 H 3.231557 2.148742 6.124001 12.220120 3.147829 34 H 3.266521 5.015760 1.926264 8.129252 4.389295 35 H 5.106429 6.101080 3.316519 10.930734 6.141692 36 H 6.955570 8.969509 3.347919 7.718638 8.262790 37 H 6.896059 9.101309 4.065799 5.634873 8.114179 38 H 8.056480 10.295706 5.827852 3.491317 9.113725 39 H 6.623521 8.677801 4.887658 3.492281 7.492037 40 H 5.165371 7.235859 2.525475 5.645541 6.256138 41 H 4.125982 4.411606 4.937714 10.681009 4.472409 42 H 7.024840 6.025746 8.283588 14.884021 6.961206 43 H 6.651723 5.946863 7.440752 14.657095 6.869779 44 H 3.262661 3.968829 4.036937 10.875123 4.124939 45 H 2.522415 4.196069 2.737426 9.113463 3.756042 46 H 5.645117 6.910042 3.002221 9.651603 6.643061 47 H 6.656264 7.875455 3.486577 10.576408 7.732280 48 H 6.074683 6.861052 4.184833 11.331545 6.938821 11 12 13 14 15 11 C 0.000000 12 C 2.522696 0.000000 13 C 3.346026 1.553554 0.000000 14 C 4.760567 2.549278 1.563837 0.000000 15 C 5.839149 3.921330 2.560268 1.535517 0.000000 16 C 5.443019 2.968039 2.521213 1.506480 2.487521 17 C 7.220736 4.774876 4.810220 3.917145 4.683994 18 C 6.668210 4.355227 4.256219 3.668890 4.359702 19 C 10.329841 8.891767 8.888881 8.909371 9.277197 20 C 7.372233 5.318679 5.261180 4.931396 5.495150 21 C 8.340783 6.338547 6.491851 6.137533 6.787145 22 C 9.211588 7.410116 7.553891 7.334004 7.902593 23 C 9.215068 7.603514 7.587615 7.528096 7.942618 24 C 8.348039 6.779814 6.569658 6.589193 6.879324 25 C 7.383905 5.594642 5.322118 5.229822 5.568225 26 C 3.218315 2.512411 1.526217 2.538099 3.003518 27 C 3.605733 3.567758 2.533153 3.629263 3.682333 28 C 4.237378 4.702529 3.806446 4.778965 4.684988 29 C 4.539645 5.064376 4.351023 5.133806 5.126155 30 C 4.232512 4.383412 3.849072 4.427624 4.658844 31 C 3.575561 3.107887 2.562995 3.125093 3.625054 32 H 3.131892 4.461679 5.200905 6.636367 7.615711 33 H 1.080477 2.854922 3.538883 4.813007 5.838187 34 H 4.374647 2.655277 1.924543 2.488092 3.075887 35 H 4.872820 2.750070 2.166479 1.092112 2.154499 36 H 8.144691 5.732874 5.869240 4.953817 5.683909 37 H 8.578911 6.487850 6.781080 6.303469 7.067095 38 H 10.039223 8.262406 8.510260 8.263386 8.882996 39 H 8.601649 7.243074 6.914380 7.064447 7.216405 40 H 6.851528 5.129209 4.619238 4.608387 4.789561 41 H 3.912746 3.807850 2.725412 3.871171 3.833173 42 H 5.363135 6.108955 5.433877 6.185458 6.094018 43 H 4.887339 5.066487 4.698357 5.102198 5.371873 44 H 2.733734 1.090368 2.190344 2.807934 4.226854 45 H 3.309046 1.090315 2.180517 2.761888 4.198651 46 H 6.023366 4.220511 2.781780 2.169511 1.092032 47 H 6.795333 4.715394 3.510905 2.171532 1.092348 48 H 5.800460 4.242382 2.824856 2.173981 1.092277 16 17 18 19 20 16 C 0.000000 17 C 2.431310 0.000000 18 C 2.226558 1.365993 0.000000 19 C 7.734898 6.613665 5.702198 0.000000 20 C 3.596572 2.537511 1.474677 4.227602 0.000000 21 C 4.716935 3.034777 2.503547 3.719586 1.400248 22 C 5.972916 4.411631 3.775462 2.453550 2.420879 23 C 6.316444 5.202720 4.266768 1.435438 2.792164 24 C 5.538482 4.939347 3.764799 2.453797 2.421010 25 C 4.155869 3.756633 2.486852 3.720114 1.399861 26 C 3.866641 6.243137 5.748604 10.258995 6.749665 27 C 4.882218 7.240944 6.555058 10.498575 7.364215 28 C 6.137891 8.534805 7.909094 11.834436 8.745736 29 C 6.585737 8.991413 8.551399 12.879937 9.539371 30 C 5.874184 8.214114 7.955370 12.694234 9.079985 31 C 4.527782 6.848290 6.598244 11.451477 7.747382 32 H 6.812062 8.021245 7.118930 8.895942 7.198814 33 H 5.697767 7.609087 7.193417 11.234939 8.049730 34 H 2.453054 4.195357 3.175592 7.072120 3.772419 35 H 2.120050 4.267304 4.329117 9.790064 5.699089 36 H 3.489713 1.079779 2.208777 6.611397 2.940064 37 H 4.822889 2.753568 2.729224 4.584745 2.161136 38 H 6.859520 5.077133 4.648615 2.675366 3.403675 39 H 6.179926 5.875686 4.633381 2.675760 3.403980 40 H 3.778653 4.023018 2.686505 4.593609 2.150935 41 H 4.904138 7.143550 6.283614 9.740677 6.905711 42 H 7.650927 10.059222 9.629242 13.898597 10.611273 43 H 6.517776 8.773174 8.654885 13.585971 9.854574 44 H 3.356359 5.095719 4.951284 9.788021 6.059528 45 H 2.579436 3.930835 3.509009 8.030017 4.423361 46 H 2.771819 4.805832 4.202448 8.590605 5.102926 47 H 2.697431 4.501063 4.416729 9.468522 5.611713 48 H 3.440356 5.716484 5.412521 10.249761 6.538529 21 22 23 24 25 21 C 0.000000 22 C 1.385601 0.000000 23 C 2.407635 1.399689 0.000000 24 C 2.789237 2.426707 1.399143 0.000000 25 C 2.414395 2.789160 2.407571 1.386120 0.000000 26 C 8.005950 9.042539 8.998225 7.904938 6.702745 27 C 8.679043 9.581332 9.337894 8.132107 7.056916 28 C 10.062241 10.964636 10.698418 9.472487 8.421708 29 C 10.818415 11.820496 11.681151 10.510684 9.378406 30 C 10.293842 11.396466 11.419709 10.343344 9.121444 31 C 8.937344 10.064402 10.147822 9.122089 7.867786 32 H 7.957052 8.390671 8.114913 7.366049 6.877771 33 H 9.046873 10.005224 10.067571 9.182829 8.135386 34 H 5.091807 5.978459 5.818417 4.709336 3.526949 35 H 6.793380 8.061472 8.385728 7.534697 6.162449 36 H 2.942634 4.261980 5.272400 5.281501 4.281303 37 H 1.084398 2.133402 3.385691 3.873400 3.401978 38 H 2.146850 1.083862 2.157578 3.408482 3.872996 39 H 3.873211 3.408591 2.157019 1.083981 2.147638 40 H 3.395687 3.872711 3.390752 2.142443 1.083569 41 H 8.239226 9.026588 8.651212 7.392683 6.419331 42 H 11.896417 12.887354 12.720004 11.529893 10.419540 43 H 11.021430 12.176226 12.282825 11.252799 9.998160 44 H 6.996849 8.149196 8.469555 7.717640 6.493476 45 H 5.341681 6.429142 6.724705 6.024334 4.851578 46 H 6.461663 7.448820 7.319207 6.159543 4.928056 47 H 6.817037 7.974618 8.117517 7.145038 5.828665 48 H 7.844148 8.946295 8.938147 7.824759 6.542672 26 27 28 29 30 26 C 0.000000 27 C 1.393748 0.000000 28 C 2.405792 1.385308 0.000000 29 C 2.825208 2.428901 1.384949 0.000000 30 C 2.443018 2.785968 2.380735 1.390395 0.000000 31 C 1.394882 2.378963 2.720502 2.394065 1.384310 32 H 5.559931 5.492964 6.270498 7.037923 7.091344 33 H 3.049744 3.543388 3.918188 3.899766 3.446006 34 H 3.196774 3.609143 4.993485 5.876984 5.634940 35 H 2.758445 4.040148 4.998683 5.055734 4.099502 36 H 7.296786 8.316136 9.604963 10.031205 9.209426 37 H 8.304611 9.118413 10.487231 11.129026 10.480124 38 H 10.013860 10.597467 11.981651 12.807380 12.337630 39 H 8.132009 8.174745 9.462076 10.593075 10.567358 40 H 5.898328 6.137706 7.480766 8.486362 8.320419 41 H 2.146034 1.081634 2.145995 3.402901 3.867496 42 H 3.908187 3.404873 2.147690 1.083161 2.162226 43 H 3.410123 3.868862 3.377271 2.162207 1.083386 44 H 2.752626 3.992854 4.928404 4.987659 4.058989 45 H 3.461355 4.469146 5.690065 6.121638 5.430967 46 H 3.332392 3.678423 4.770662 5.476107 5.248274 47 H 4.010178 4.743005 5.666730 5.989932 5.425494 48 H 2.668752 3.205887 3.956670 4.270908 3.875577 31 32 33 34 35 31 C 0.000000 32 H 6.400038 0.000000 33 H 2.983923 4.162712 0.000000 34 H 4.434780 5.025116 4.939657 0.000000 35 H 2.823860 7.125637 4.718039 3.490945 0.000000 36 H 7.845949 8.835313 8.537918 5.235586 5.212377 37 H 9.101466 8.414808 9.218523 5.622282 6.806270 38 H 10.990928 9.137140 10.836959 6.999178 8.928242 39 H 9.422570 7.413931 9.463005 4.995963 8.072194 40 H 7.124773 6.524837 7.563175 2.752409 5.623862 41 H 3.367020 5.154849 4.126331 3.169551 4.522638 42 H 3.386795 7.796379 4.661767 6.930398 6.063019 43 H 2.135602 7.883908 3.961897 6.556511 4.572201 44 H 2.821630 5.160997 2.696269 3.633670 2.562679 45 H 4.113836 4.605325 3.796736 2.539844 3.070283 46 H 4.258933 7.389775 6.180090 2.647916 3.061401 47 H 4.432664 8.586443 6.758223 3.889098 2.512493 48 H 3.076734 7.833388 5.640748 3.742927 2.474023 36 37 38 39 40 36 H 0.000000 37 H 2.336606 0.000000 38 H 4.726905 2.457386 0.000000 39 H 6.291862 4.957340 4.303470 0.000000 40 H 4.747484 4.298099 4.956556 2.472113 0.000000 41 H 8.219286 8.790103 10.065034 7.332831 5.455417 42 H 11.095130 12.212096 13.878745 11.571517 9.507793 43 H 9.719438 11.124015 13.085623 11.529207 9.238656 44 H 5.985812 7.000216 8.945389 8.242339 6.075934 45 H 4.836354 5.447350 7.241149 6.598897 4.561286 46 H 5.816693 6.899146 8.475760 6.380799 4.040713 47 H 5.393031 7.007445 8.908440 7.556054 5.157856 48 H 6.714301 8.125851 9.936795 8.085798 5.700247 41 42 43 44 45 41 H 0.000000 42 H 4.287891 0.000000 43 H 4.950474 2.518493 0.000000 44 H 4.475666 5.984608 4.538785 0.000000 45 H 4.538510 7.176804 6.087517 1.771954 0.000000 46 H 3.518042 6.435981 6.082702 4.762081 4.411309 47 H 4.911886 6.909383 6.005915 4.906907 4.853004 48 H 3.563906 5.172140 4.573764 4.424125 4.756246 46 47 48 46 H 0.000000 47 H 1.775962 0.000000 48 H 1.774635 1.771162 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2319117 0.0729733 0.0655470 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.4770544647 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4345982497 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-13308.chk" B after Tr= -0.000004 0.000000 0.000002 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 7.77D-15 for 3657. Iteration 1 A*A^-1 deviation from orthogonality is 2.93D-15 for 1282 226. Iteration 1 A^-1*A deviation from unit magnitude is 7.99D-15 for 3657. Iteration 1 A^-1*A deviation from orthogonality is 2.09D-15 for 3671 3670. Error on total polarization charges = 0.01037 SCF Done: E(RwB97XD) = -1794.99735037 A.U. after 2 cycles NFock= 2 Conv=0.83D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000117 0.000001890 0.000001208 2 9 0.000000412 0.000001813 0.000001217 3 9 -0.000001562 -0.000000485 -0.000000672 4 8 -0.000000501 -0.000000391 -0.000000201 5 7 0.000001546 -0.000000429 0.000000185 6 7 0.000001665 -0.000001255 -0.000000492 7 7 0.000002155 -0.000001345 -0.000000357 8 7 -0.000000164 0.000000424 0.000000153 9 7 -0.000000109 -0.000003257 -0.000001980 10 6 0.000002103 -0.000001796 -0.000000746 11 6 0.000001760 -0.000000508 0.000000230 12 6 0.000001100 0.000000362 0.000000378 13 6 -0.000000011 0.000000517 0.000000244 14 6 -0.000000488 0.000001204 0.000000629 15 6 -0.000001769 0.000001348 0.000000452 16 6 -0.000000400 0.000001160 0.000000641 17 6 0.000000184 0.000001235 0.000000867 18 6 -0.000000166 0.000000418 0.000000302 19 6 -0.000000359 -0.000002188 -0.000001856 20 6 -0.000000004 -0.000000211 -0.000000226 21 6 0.000000496 -0.000000332 -0.000000062 22 6 0.000000737 -0.000001227 -0.000000640 23 6 0.000000044 -0.000001796 -0.000000937 24 6 -0.000000696 -0.000001760 -0.000001009 25 6 -0.000000465 -0.000001058 -0.000000760 26 6 -0.000000422 0.000000603 0.000000172 27 6 -0.000000944 -0.000000053 -0.000000124 28 6 -0.000001022 -0.000000074 -0.000000286 29 6 -0.000000856 0.000000854 0.000000261 30 6 -0.000000366 0.000001322 0.000000895 31 6 -0.000000067 0.000001131 0.000000728 32 1 0.000002288 -0.000002397 -0.000000992 33 1 0.000001739 0.000000023 0.000000355 34 1 -0.000000416 -0.000000293 -0.000000403 35 1 -0.000000262 0.000001792 0.000001089 36 1 0.000000453 0.000001455 0.000001013 37 1 0.000000884 0.000000201 0.000000298 38 1 0.000000866 -0.000001121 -0.000000556 39 1 -0.000001061 -0.000002250 -0.000001646 40 1 -0.000001016 -0.000000978 -0.000000859 41 1 -0.000001073 -0.000000576 -0.000000607 42 1 -0.000000959 0.000000826 0.000000282 43 1 -0.000000071 0.000001915 0.000001170 44 1 0.000001360 0.000000866 0.000000889 45 1 0.000001240 0.000000211 0.000000440 46 1 -0.000001997 0.000000815 0.000000042 47 1 -0.000002012 0.000001882 0.000000755 48 1 -0.000001911 0.000001510 0.000000520 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003257 RMS 0.000001083 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000000433 RMS 0.000000070 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 126 127 128 129 130 131 132 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 DE= -6.78D-11 DEPred=-2.26D-11 R= 3.00D+00 Trust test= 3.00D+00 RLast= 3.13D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 0 -1 0 0 -1 ITU= -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 -1 ITU= 0 -1 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 0 -1 -1 0 0 0 ITU= -1 0 0 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 ITU= 0 0 0 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 -1 0 Eigenvalues --- 0.00001 0.00009 0.00088 0.00117 0.00425 Eigenvalues --- 0.00662 0.00916 0.01055 0.01106 0.01344 Eigenvalues --- 0.01433 0.01546 0.01568 0.01700 0.01788 Eigenvalues --- 0.01835 0.01901 0.01992 0.02049 0.02065 Eigenvalues --- 0.02153 0.02173 0.02253 0.02266 0.02311 Eigenvalues --- 0.02372 0.02410 0.02703 0.02759 0.02903 Eigenvalues --- 0.03063 0.03208 0.03451 0.03938 0.04085 Eigenvalues --- 0.04568 0.04763 0.05099 0.05124 0.05221 Eigenvalues --- 0.05307 0.05564 0.06122 0.06286 0.06818 Eigenvalues --- 0.07629 0.08434 0.08613 0.09269 0.09528 Eigenvalues --- 0.10840 0.11237 0.11590 0.12712 0.13122 Eigenvalues --- 0.13584 0.14031 0.14263 0.14445 0.15148 Eigenvalues --- 0.15275 0.15461 0.15805 0.15926 0.16019 Eigenvalues --- 0.16835 0.16910 0.18383 0.18837 0.19535 Eigenvalues --- 0.19854 0.20194 0.20802 0.21211 0.21347 Eigenvalues --- 0.22065 0.22284 0.22344 0.22839 0.23223 Eigenvalues --- 0.23745 0.24139 0.25036 0.25362 0.26994 Eigenvalues --- 0.27335 0.27383 0.28895 0.29137 0.29966 Eigenvalues --- 0.30561 0.30933 0.31805 0.32692 0.33074 Eigenvalues --- 0.33660 0.34020 0.34220 0.34548 0.34627 Eigenvalues --- 0.34911 0.34991 0.35247 0.35396 0.35493 Eigenvalues --- 0.35610 0.35706 0.35927 0.36110 0.36484 Eigenvalues --- 0.36712 0.36881 0.37585 0.38667 0.39332 Eigenvalues --- 0.39970 0.41201 0.41781 0.42880 0.44054 Eigenvalues --- 0.44463 0.45489 0.45874 0.46714 0.47194 Eigenvalues --- 0.47775 0.48376 0.48978 0.49573 0.50073 Eigenvalues --- 0.50910 0.52813 0.53803 0.56708 0.57649 Eigenvalues --- 0.60571 0.66033 1.23705 Eigenvalue 1 is 5.39D-06 Eigenvector: D63 D65 D67 D72 D73 1 0.27290 0.26801 0.24458 -0.21721 -0.20469 D64 D74 D66 D68 D15 1 0.19135 -0.18683 0.18645 0.16303 -0.16123 Eigenvalue 2 is 8.68D-05 Eigenvector: D105 D41 D47 D106 D50 1 0.21418 0.19562 0.19516 0.16635 0.16514 D101 D67 D19 D39 D65 1 -0.16486 -0.15926 -0.15562 0.15172 -0.15156 En-DIIS/RFO-DIIS IScMMF= 0 using points: 225 224 223 222 221 RFO step: Lambda=-2.67968016D-12. DidBck=T Rises=F RFO-DIIS coefs: 0.75800 0.31849 0.05301 -0.31612 0.18662 Iteration 1 RMS(Cart)= 0.00009977 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 3.27539 0.00000 0.00000 -0.00003 -0.00003 3.27536 R2 3.24657 0.00000 0.00000 0.00001 0.00001 3.24658 R3 2.55986 0.00000 0.00000 -0.00001 -0.00001 2.55985 R4 2.54146 0.00000 0.00000 -0.00001 -0.00001 2.54145 R5 2.65406 0.00000 0.00000 -0.00001 -0.00001 2.65405 R6 1.84110 0.00000 0.00000 -0.00001 -0.00001 1.84109 R7 2.55558 0.00000 0.00000 0.00001 0.00001 2.55560 R8 2.54013 0.00000 0.00000 0.00001 0.00001 2.54014 R9 2.73568 0.00000 0.00000 0.00003 0.00003 2.73571 R10 2.49454 0.00000 0.00000 0.00000 0.00000 2.49454 R11 2.56897 0.00000 0.00000 0.00000 0.00000 2.56897 R12 2.49730 0.00000 0.00000 -0.00001 -0.00001 2.49729 R13 2.46222 0.00000 0.00000 0.00001 0.00001 2.46223 R14 2.60716 0.00000 0.00000 0.00001 0.00001 2.60716 R15 2.19182 0.00000 0.00000 0.00000 0.00000 2.19182 R16 2.04249 0.00000 0.00000 0.00000 0.00000 2.04249 R17 2.04181 0.00000 0.00000 0.00000 0.00000 2.04180 R18 2.93579 0.00000 0.00000 0.00000 0.00000 2.93580 R19 2.06050 0.00000 0.00000 0.00002 0.00002 2.06051 R20 2.06040 0.00000 0.00000 0.00000 0.00000 2.06039 R21 2.95522 0.00000 0.00000 0.00003 0.00003 2.95525 R22 2.88413 0.00000 0.00000 -0.00001 -0.00001 2.88413 R23 2.90171 0.00000 0.00000 0.00000 0.00000 2.90170 R24 2.84683 0.00000 0.00000 -0.00002 -0.00002 2.84681 R25 2.06379 0.00000 0.00000 -0.00001 -0.00001 2.06379 R26 2.06364 0.00000 0.00000 0.00000 0.00000 2.06364 R27 2.06424 0.00000 0.00000 0.00000 0.00000 2.06424 R28 2.06410 0.00000 0.00000 0.00000 0.00000 2.06411 R29 2.58135 0.00000 0.00000 0.00000 0.00000 2.58135 R30 2.04049 0.00000 0.00000 0.00000 0.00000 2.04049 R31 2.78674 0.00000 0.00000 0.00000 0.00000 2.78674 R32 2.71258 0.00000 0.00000 0.00001 0.00001 2.71259 R33 2.64609 0.00000 0.00000 -0.00001 -0.00001 2.64608 R34 2.64535 0.00000 0.00000 0.00000 0.00000 2.64535 R35 2.61841 0.00000 0.00000 0.00000 0.00000 2.61841 R36 2.04922 0.00000 0.00000 0.00000 0.00000 2.04921 R37 2.64503 0.00000 0.00000 0.00001 0.00001 2.64504 R38 2.04820 0.00000 0.00000 0.00000 0.00000 2.04820 R39 2.64400 0.00000 0.00000 -0.00001 -0.00001 2.64399 R40 2.61939 0.00000 0.00000 0.00000 0.00000 2.61939 R41 2.04843 0.00000 0.00000 -0.00001 -0.00001 2.04842 R42 2.04765 0.00000 0.00000 0.00000 0.00000 2.04765 R43 2.63380 0.00000 0.00000 0.00000 0.00000 2.63381 R44 2.63595 0.00000 0.00000 0.00001 0.00001 2.63596 R45 2.61785 0.00000 0.00000 0.00000 0.00000 2.61785 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61717 0.00000 0.00000 0.00000 0.00000 2.61717 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 2.61597 0.00000 0.00000 0.00000 0.00000 2.61596 R51 2.04730 0.00000 0.00000 0.00000 0.00000 2.04730 A1 1.56332 0.00000 0.00000 0.00000 0.00000 1.56333 A2 1.86063 0.00000 0.00000 -0.00003 -0.00003 1.86061 A3 1.91280 0.00000 0.00000 0.00000 0.00000 1.91279 A4 2.11298 0.00000 0.00000 0.00000 0.00000 2.11298 A5 2.25553 0.00000 0.00000 0.00000 0.00000 2.25553 A6 1.78838 0.00000 0.00000 -0.00001 -0.00001 1.78837 A7 1.78572 0.00000 0.00000 0.00000 0.00000 1.78572 A8 1.95767 0.00000 0.00000 0.00000 0.00000 1.95767 A9 2.00893 0.00000 0.00000 0.00001 0.00001 2.00894 A10 2.12277 0.00000 0.00000 0.00000 0.00000 2.12276 A11 2.15146 0.00000 0.00000 0.00000 0.00000 2.15146 A12 1.92894 0.00000 0.00000 0.00000 0.00000 1.92894 A13 2.14437 0.00000 0.00000 -0.00001 -0.00001 2.14435 A14 2.20985 0.00000 0.00000 0.00001 0.00001 2.20987 A15 1.95449 0.00000 0.00000 -0.00002 -0.00002 1.95447 A16 1.90065 0.00000 0.00000 0.00000 0.00000 1.90064 A17 1.86028 0.00000 0.00000 0.00000 0.00000 1.86028 A18 1.93134 0.00000 0.00000 0.00000 0.00000 1.93133 A19 1.91787 0.00000 0.00000 0.00000 0.00000 1.91788 A20 1.89709 0.00000 0.00000 0.00002 0.00002 1.89712 A21 1.91354 0.00000 0.00000 0.00003 0.00003 1.91357 A22 1.92945 0.00000 0.00000 -0.00001 -0.00001 1.92944 A23 1.86964 0.00000 0.00000 0.00000 0.00000 1.86964 A24 1.91501 0.00000 0.00000 0.00002 0.00002 1.91503 A25 1.90809 0.00000 0.00000 -0.00002 -0.00002 1.90807 A26 1.92754 0.00000 0.00000 -0.00002 -0.00002 1.92752 A27 1.94412 0.00000 0.00000 -0.00001 -0.00001 1.94411 A28 1.92663 0.00000 0.00000 -0.00001 -0.00001 1.92662 A29 1.88490 0.00000 0.00000 0.00000 0.00000 1.88490 A30 1.91484 0.00000 0.00000 0.00002 0.00002 1.91486 A31 1.90222 0.00000 0.00000 -0.00001 -0.00001 1.90221 A32 1.88995 0.00000 0.00000 0.00001 0.00001 1.88995 A33 1.92285 0.00000 0.00000 0.00000 0.00000 1.92285 A34 1.92531 0.00000 0.00000 0.00000 0.00000 1.92531 A35 1.92877 0.00000 0.00000 0.00000 0.00000 1.92877 A36 1.89867 0.00000 0.00000 0.00000 0.00000 1.89866 A37 1.89667 0.00000 0.00000 0.00001 0.00001 1.89668 A38 1.89083 0.00000 0.00000 -0.00001 -0.00001 1.89082 A39 1.98477 0.00000 0.00000 0.00000 0.00000 1.98478 A40 2.14639 0.00000 0.00000 0.00002 0.00002 2.14640 A41 2.15193 0.00000 0.00000 -0.00002 -0.00002 2.15191 A42 1.92595 0.00000 0.00000 0.00000 0.00000 1.92595 A43 2.10973 0.00000 0.00000 0.00001 0.00001 2.10974 A44 2.24729 0.00000 0.00000 0.00000 0.00000 2.24728 A45 1.99295 0.00000 0.00000 -0.00001 -0.00001 1.99294 A46 2.08175 0.00000 0.00000 0.00000 0.00000 2.08175 A47 2.20844 0.00000 0.00000 0.00001 0.00001 2.20845 A48 2.11336 0.00000 0.00000 0.00000 0.00000 2.11336 A49 2.09043 0.00000 0.00000 0.00000 0.00000 2.09043 A50 2.07939 0.00000 0.00000 0.00000 0.00000 2.07939 A51 2.10631 0.00000 0.00000 0.00000 0.00000 2.10631 A52 2.10029 0.00000 0.00000 0.00000 0.00000 2.10028 A53 2.07645 0.00000 0.00000 0.00000 0.00000 2.07645 A54 2.08794 0.00000 0.00000 -0.00001 -0.00001 2.08793 A55 2.09921 0.00000 0.00000 0.00002 0.00002 2.09923 A56 2.09599 0.00000 0.00000 -0.00001 -0.00001 2.09598 A57 2.09185 0.00000 0.00000 0.00000 0.00000 2.09185 A58 2.09286 0.00000 0.00000 -0.00001 -0.00001 2.09285 A59 2.09847 0.00000 0.00000 0.00001 0.00001 2.09848 A60 2.08788 0.00000 0.00000 -0.00001 -0.00001 2.08787 A61 2.09572 0.00000 0.00000 0.00000 0.00000 2.09572 A62 2.09958 0.00000 0.00000 0.00001 0.00001 2.09959 A63 2.10633 0.00000 0.00000 0.00001 0.00001 2.10634 A64 2.08526 0.00000 0.00000 0.00000 0.00000 2.08526 A65 2.09157 0.00000 0.00000 -0.00001 -0.00001 2.09157 A66 2.09924 0.00000 0.00000 0.00000 0.00000 2.09924 A67 2.13976 0.00000 0.00000 -0.00001 -0.00001 2.13975 A68 2.04377 0.00000 0.00000 0.00001 0.00001 2.04378 A69 2.09304 0.00000 0.00000 0.00000 0.00000 2.09303 A70 2.08884 0.00000 0.00000 -0.00001 -0.00001 2.08883 A71 2.10130 0.00000 0.00000 0.00001 0.00001 2.10131 A72 2.06891 0.00000 0.00000 0.00000 0.00000 2.06891 A73 2.07603 0.00000 0.00000 0.00000 0.00000 2.07604 A74 2.13824 0.00000 0.00000 0.00000 0.00000 2.13824 A75 2.06201 0.00000 0.00000 0.00001 0.00001 2.06202 A76 2.10255 0.00000 0.00000 0.00001 0.00001 2.10255 A77 2.11863 0.00000 0.00000 -0.00001 -0.00001 2.11862 A78 2.08163 0.00000 0.00000 0.00000 0.00000 2.08164 A79 2.11828 0.00000 0.00000 -0.00001 -0.00001 2.11827 A80 2.08327 0.00000 0.00000 0.00000 0.00000 2.08327 A81 2.08377 0.00000 0.00000 -0.00001 -0.00001 2.08376 A82 2.05169 0.00000 0.00000 0.00002 0.00002 2.05172 A83 2.14768 0.00000 0.00000 -0.00001 -0.00001 2.14766 A84 3.14150 0.00000 0.00000 0.00005 0.00005 3.14154 A85 3.14189 0.00000 0.00000 0.00001 0.00001 3.14190 D1 0.00026 0.00000 0.00000 0.00002 0.00002 0.00027 D2 3.12762 0.00000 0.00000 0.00005 0.00005 3.12767 D3 0.00807 0.00000 0.00000 -0.00002 -0.00002 0.00805 D4 -3.11309 0.00000 0.00000 -0.00006 -0.00006 -3.11315 D5 1.26435 0.00000 0.00000 0.00004 0.00004 1.26439 D6 -0.84909 0.00000 0.00000 0.00001 0.00001 -0.84909 D7 -2.95012 0.00000 0.00000 0.00003 0.00004 -2.95009 D8 0.00508 0.00000 0.00000 0.00000 0.00000 0.00508 D9 3.08667 0.00000 0.00000 -0.00003 -0.00003 3.08663 D10 -0.00609 0.00000 0.00000 -0.00001 -0.00001 -0.00610 D11 -3.14016 0.00000 0.00000 -0.00002 -0.00002 -3.14017 D12 -3.08131 0.00000 0.00000 0.00003 0.00003 -3.08129 D13 0.06781 0.00000 0.00000 0.00002 0.00002 0.06783 D14 -1.58267 0.00000 0.00000 0.00000 0.00000 -1.58267 D15 2.55889 0.00000 0.00000 0.00002 0.00002 2.55891 D16 0.51518 0.00000 0.00000 -0.00001 0.00000 0.51518 D17 1.48591 0.00000 0.00000 -0.00004 -0.00004 1.48588 D18 -0.65571 0.00000 0.00000 -0.00002 -0.00002 -0.65573 D19 -2.69942 0.00000 0.00000 -0.00005 -0.00004 -2.69946 D20 -0.00262 0.00000 0.00000 0.00001 0.00001 -0.00261 D21 3.13200 0.00000 0.00000 0.00000 0.00000 3.13199 D22 -0.00086 0.00000 0.00000 -0.00002 -0.00002 -0.00087 D23 -3.13534 0.00000 0.00000 0.00000 0.00000 -3.13535 D24 0.00412 0.00000 0.00000 0.00001 0.00001 0.00414 D25 3.13784 0.00000 0.00000 0.00002 0.00002 3.13786 D26 -0.00852 0.00000 0.00000 -0.00001 -0.00001 -0.00853 D27 -3.13584 0.00000 0.00000 -0.00004 -0.00004 -3.13588 D28 0.01515 0.00000 0.00000 -0.00001 -0.00001 0.01514 D29 -3.13630 0.00000 0.00000 0.00000 0.00000 -3.13630 D30 0.95264 0.00000 0.00000 0.00004 0.00004 0.95268 D31 3.07478 0.00000 0.00000 0.00005 0.00005 3.07483 D32 -1.09210 0.00000 0.00000 0.00003 0.00003 -1.09207 D33 3.07674 0.00000 0.00000 0.00001 0.00002 3.07676 D34 -1.08431 0.00000 0.00000 0.00003 0.00003 -1.08427 D35 1.03200 0.00000 0.00000 0.00001 0.00001 1.03201 D36 -1.11129 0.00000 0.00000 0.00004 0.00004 -1.11125 D37 1.01085 0.00000 0.00000 0.00006 0.00006 1.01091 D38 3.12716 0.00000 0.00000 0.00004 0.00004 3.12719 D39 -1.04230 0.00000 0.00000 0.00007 0.00007 -1.04222 D40 1.08949 0.00000 0.00000 0.00009 0.00009 1.08958 D41 -3.13057 0.00000 0.00000 0.00009 0.00010 -3.13047 D42 3.12832 0.00000 0.00000 0.00004 0.00004 3.12835 D43 -1.02308 0.00000 0.00000 0.00005 0.00005 -1.02303 D44 1.04005 0.00000 0.00000 0.00006 0.00006 1.04010 D45 1.02375 0.00000 0.00000 0.00006 0.00006 1.02381 D46 -3.12764 0.00000 0.00000 0.00007 0.00007 -3.12757 D47 -1.06452 0.00000 0.00000 0.00008 0.00008 -1.06444 D48 -0.02880 0.00000 0.00000 0.00002 0.00002 -0.02878 D49 -3.13850 0.00000 0.00000 -0.00002 -0.00002 -3.13852 D50 2.04344 0.00000 0.00000 0.00004 0.00004 2.04349 D51 -1.06626 0.00000 0.00000 0.00000 0.00000 -1.06625 D52 -2.13105 0.00000 0.00000 0.00004 0.00004 -2.13101 D53 1.04244 0.00000 0.00000 0.00000 0.00000 1.04244 D54 1.00704 0.00000 0.00000 0.00003 0.00003 1.00707 D55 3.10351 0.00000 0.00000 0.00003 0.00002 3.10353 D56 -1.08916 0.00000 0.00000 0.00002 0.00002 -1.08915 D57 -1.13155 0.00000 0.00000 0.00003 0.00003 -1.13152 D58 0.96492 0.00000 0.00000 0.00003 0.00003 0.96495 D59 3.05543 0.00000 0.00000 0.00002 0.00002 3.05545 D60 3.08501 0.00000 0.00000 0.00002 0.00001 3.08502 D61 -1.10171 0.00000 0.00000 0.00001 0.00001 -1.10170 D62 0.98880 0.00000 0.00000 0.00001 0.00000 0.98881 D63 2.36968 0.00000 0.00000 -0.00012 -0.00012 2.36956 D64 -0.78750 0.00000 0.00000 -0.00008 -0.00008 -0.78758 D65 -1.76457 0.00000 0.00000 -0.00013 -0.00013 -1.76470 D66 1.36144 0.00000 0.00000 -0.00009 -0.00009 1.36135 D67 0.30965 0.00000 0.00000 -0.00012 -0.00013 0.30953 D68 -2.84753 0.00000 0.00000 -0.00009 -0.00009 -2.84761 D69 -0.01466 0.00000 0.00000 0.00002 0.00002 -0.01464 D70 3.13764 0.00000 0.00000 0.00001 0.00001 3.13765 D71 3.10444 0.00000 0.00000 0.00006 0.00006 3.10451 D72 -0.02644 0.00000 0.00000 0.00006 0.00006 -0.02639 D73 2.83197 0.00000 0.00000 -0.00001 -0.00001 2.83196 D74 -0.30741 0.00000 0.00000 0.00000 0.00000 -0.30741 D75 -0.32082 0.00000 0.00000 0.00000 0.00000 -0.32082 D76 2.82299 0.00000 0.00000 0.00000 0.00000 2.82299 D77 3.13259 0.00000 0.00000 0.00002 0.00001 3.13260 D78 -0.02754 0.00000 0.00000 0.00001 0.00001 -0.02754 D79 -0.01121 0.00000 0.00000 0.00001 0.00001 -0.01120 D80 3.11185 0.00000 0.00000 0.00001 0.00001 3.11185 D81 -3.13623 0.00000 0.00000 -0.00001 -0.00001 -3.13623 D82 -0.00115 0.00000 0.00000 0.00000 0.00000 -0.00114 D83 0.00754 0.00000 0.00000 0.00000 0.00000 0.00753 D84 -3.14057 0.00000 0.00000 0.00001 0.00001 -3.14056 D85 0.00728 0.00000 0.00000 -0.00002 -0.00002 0.00726 D86 3.13921 0.00000 0.00000 0.00002 0.00002 3.13922 D87 -3.11603 0.00000 0.00000 -0.00002 -0.00002 -3.11604 D88 0.01590 0.00000 0.00000 0.00002 0.00002 0.01593 D89 3.13798 0.00000 0.00000 0.00001 0.00002 3.13799 D90 0.00040 0.00000 0.00000 0.00002 0.00002 0.00042 D91 0.00603 0.00000 0.00000 -0.00003 -0.00002 0.00601 D92 -3.13155 0.00000 0.00000 -0.00002 -0.00002 -3.13156 D93 -3.14159 0.00000 0.00000 0.00000 -0.00001 3.14159 D94 0.00317 0.00000 0.00000 -0.00001 -0.00001 0.00316 D95 -0.00402 0.00000 0.00000 -0.00001 -0.00001 -0.00403 D96 3.14074 0.00000 0.00000 -0.00002 -0.00002 3.14073 D97 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 D98 -3.13507 0.00000 0.00000 0.00000 0.00000 -3.13508 D99 3.13841 0.00000 0.00000 0.00001 0.00001 3.13841 D100 0.00335 0.00000 0.00000 0.00000 0.00000 0.00334 D101 -3.10965 0.00000 0.00000 -0.00008 -0.00008 -3.10973 D102 0.02720 0.00000 0.00000 -0.00006 -0.00006 0.02714 D103 0.00176 0.00000 0.00000 -0.00004 -0.00004 0.00172 D104 3.13861 0.00000 0.00000 -0.00002 -0.00002 3.13859 D105 -0.02215 0.00000 0.00000 0.00010 0.00010 -0.02205 D106 3.10872 0.00000 0.00000 0.00007 0.00007 3.10878 D107 -3.13280 0.00000 0.00000 0.00006 0.00006 -3.13274 D108 -0.00194 0.00000 0.00000 0.00003 0.00003 -0.00191 D109 3.13917 0.00000 0.00000 0.00001 0.00001 3.13919 D110 -0.00043 0.00000 0.00000 0.00002 0.00002 -0.00041 D111 0.00235 0.00000 0.00000 0.00000 0.00000 0.00235 D112 -3.13725 0.00000 0.00000 0.00001 0.00001 -3.13724 D113 -3.14042 0.00000 0.00000 0.00001 0.00001 -3.14041 D114 0.00062 0.00000 0.00000 -0.00002 -0.00002 0.00060 D115 -0.00083 0.00000 0.00000 0.00000 0.00000 -0.00083 D116 3.14022 0.00000 0.00000 -0.00003 -0.00003 3.14019 D117 0.00069 0.00000 0.00000 -0.00001 -0.00001 0.00067 D118 3.14116 0.00000 0.00000 -0.00003 -0.00003 3.14114 D119 -3.14035 0.00000 0.00000 0.00002 0.00002 -3.14034 D120 0.00012 0.00000 0.00000 0.00001 0.00001 0.00012 D121 3.13176 0.00000 0.00000 -0.00003 -0.00003 3.13173 D122 0.00071 0.00000 0.00000 0.00000 0.00000 0.00071 D123 -0.00873 0.00000 0.00000 -0.00002 -0.00002 -0.00875 D124 -3.13978 0.00000 0.00000 0.00001 0.00001 -3.13977 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000429 0.000006 NO RMS Displacement 0.000100 0.000004 NO Predicted change in Energy=-2.355535D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992872 7.927756 6.677205 2 9 0 -2.006978 10.812391 2.835810 3 9 0 2.411951 9.469495 -0.000161 4 8 0 1.073041 8.393432 4.471196 5 7 0 1.117249 11.169723 5.084440 6 7 0 2.151801 10.906610 5.914717 7 7 0 2.699606 12.550893 4.462284 8 7 0 -0.511390 7.358119 6.486202 9 7 0 3.789749 4.281801 11.978570 10 6 0 3.071516 11.759390 5.503093 11 6 0 1.464024 12.145324 4.227248 12 6 0 -0.104876 10.396117 5.145351 13 6 0 -0.064436 9.169012 4.193452 14 6 0 -1.365142 8.319383 4.372133 15 6 0 -1.373605 7.104181 3.433506 16 6 0 -1.499375 7.859270 5.800322 17 6 0 -2.209257 7.235758 8.040535 18 6 0 -0.890958 7.007107 7.765326 19 6 0 2.997787 4.744190 11.268453 20 6 0 0.109657 6.428963 8.681403 21 6 0 -0.108398 6.398522 10.064231 22 6 0 0.832813 5.843679 10.916384 23 6 0 2.017457 5.316138 10.389637 24 6 0 2.251207 5.348808 9.010548 25 6 0 1.300532 5.902491 8.167350 26 6 0 0.062484 9.652425 2.751394 27 6 0 1.187993 9.325520 1.997140 28 6 0 1.313202 9.799719 0.701556 29 6 0 0.352843 10.600280 0.105828 30 6 0 -0.775669 10.932596 0.846931 31 6 0 -0.899283 10.457780 2.141373 32 1 0 4.042610 11.816747 5.974151 33 1 0 0.794520 12.524673 3.468774 34 1 0 0.904713 7.946484 5.320366 35 1 0 -2.219751 8.956934 4.135757 36 1 0 -2.757764 7.022257 8.945786 37 1 0 -1.011544 6.825714 10.485836 38 1 0 0.658253 5.825563 11.985943 39 1 0 3.169894 4.940246 8.605456 40 1 0 1.475335 5.924104 7.098190 41 1 0 1.961331 8.705522 2.430135 42 1 0 0.485297 10.953824 -0.909408 43 1 0 -1.559007 11.555869 0.432643 44 1 0 -0.946236 11.045120 4.900752 45 1 0 -0.210227 10.061398 6.177654 46 1 0 -0.494425 6.482290 3.614690 47 1 0 -2.270203 6.502795 3.599848 48 1 0 -1.364831 7.426593 2.389932 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.904021 0.000000 3 F 8.727902 5.419689 0.000000 4 O 4.649191 4.244098 4.789950 0.000000 5 N 5.471777 3.865853 5.515451 2.843556 0.000000 6 N 5.993548 5.175325 6.092517 3.092497 1.352363 7 N 7.660520 5.274442 5.430578 4.464333 2.190561 8 N 2.553178 5.243485 7.421370 2.764515 4.375583 9 N 9.348872 12.642812 13.126328 8.980349 10.105184 10 C 7.268890 5.813975 5.997037 4.048257 2.083779 11 C 6.607125 3.969971 5.092113 3.780089 1.344184 12 C 4.096328 3.020804 5.802529 2.419240 1.447676 13 C 4.035528 2.883983 4.879464 1.404464 2.488591 14 C 2.848901 2.997888 5.891192 2.441318 3.846308 15 C 3.717779 3.809097 5.631626 2.953819 5.045649 16 C 1.733247 4.215081 7.178920 2.944356 4.279989 17 C 1.718017 6.318416 9.539284 4.985366 5.939716 18 C 2.539615 6.326595 8.790639 4.078048 5.342978 19 C 8.191620 11.531704 12.233290 7.951372 9.114050 20 C 3.986085 7.606940 9.482349 4.744796 6.035576 21 C 4.704327 8.679684 10.820121 6.054544 7.004633 22 C 6.078641 9.901928 11.610821 6.935373 7.903114 23 C 6.760628 10.171783 11.196156 6.737180 7.951097 24 C 6.292522 9.279562 9.909530 5.591380 7.112190 25 C 4.975495 7.966935 8.981482 4.462969 6.105871 26 C 5.265137 2.373882 3.622777 2.358815 2.976210 27 C 6.429338 3.622430 2.346915 2.646310 3.596876 28 C 7.599665 4.074818 1.344880 4.030572 4.596193 29 C 7.843417 3.614768 2.351559 4.944219 5.069040 30 C 6.923666 2.342267 3.608205 4.795871 4.647134 31 C 5.599813 1.354615 4.065359 3.685060 3.637981 32 H 8.069482 6.888790 6.622767 4.774547 3.125374 33 H 6.765354 3.343792 4.897316 4.260232 2.133172 34 H 4.127048 4.781672 5.735794 0.974262 3.238842 35 H 2.848838 2.275490 6.230666 3.357459 4.114852 36 H 2.453908 7.229149 10.618140 6.047904 6.864925 37 H 4.432362 8.683742 11.343105 6.555847 7.251017 38 H 6.777361 10.756247 12.649917 7.952196 8.740793 39 H 7.114988 9.724757 9.754241 5.780432 7.444279 40 H 4.914948 7.361368 7.989596 3.627743 5.630269 41 H 6.571655 4.511202 2.587094 2.247752 3.718884 42 H 8.877581 4.500899 2.596528 5.987650 6.030936 43 H 7.362997 2.555122 4.506526 5.765292 5.380583 44 H 4.130673 2.333092 6.146459 3.360573 2.075389 45 H 3.541905 3.867845 6.737327 2.709407 2.045897 46 H 4.208397 4.652338 5.517025 2.615916 5.170076 47 H 3.467404 4.384707 6.609383 3.938406 5.954752 48 H 4.613285 3.474879 4.914272 3.348083 5.237568 6 7 8 9 10 6 N 0.000000 7 N 2.261264 0.000000 8 N 4.473362 6.432078 0.000000 9 N 9.129144 11.227681 7.624280 0.000000 10 C 1.320055 1.359439 5.759766 9.917762 0.000000 11 C 2.203407 1.321510 5.649997 11.283926 2.088242 12 C 2.438262 3.602049 3.345529 9.962221 3.475048 13 C 3.300562 4.375993 2.955639 9.967328 4.273104 14 C 4.630573 5.868217 2.474309 10.036576 5.726837 15 C 5.748336 6.878670 3.182272 10.375171 6.761159 16 C 4.757148 6.436855 1.302958 8.885036 6.016006 17 C 6.083838 8.071646 2.305141 7.760287 7.401921 18 C 5.281028 7.384835 1.379652 6.862051 6.588102 19 C 8.206924 10.361344 6.482043 1.159859 9.080631 20 C 5.645726 7.873170 2.463319 5.387457 6.876606 21 C 6.530683 8.781705 3.726328 4.831227 7.723648 22 C 7.238071 9.493526 4.871029 3.508729 8.325332 23 C 7.162146 9.377660 5.079524 2.595300 8.155051 24 C 6.362643 8.529818 4.247541 3.509240 7.353280 25 C 5.553398 7.738615 2.868480 4.832001 6.673674 26 C 3.993099 4.275824 4.420629 11.308266 4.589708 27 C 4.333150 4.331852 5.187509 11.482037 4.665093 28 C 5.394952 4.861497 6.538553 12.796552 5.476015 29 C 6.088784 5.318919 7.208861 13.881552 6.153470 30 C 5.852625 5.269459 6.681924 13.747345 6.096250 31 C 4.873263 4.766524 5.351252 12.525980 5.363077 32 H 2.099295 2.151365 6.393784 9.638070 1.080837 33 H 3.231560 2.148744 6.124014 12.220187 3.147828 34 H 3.266623 5.015827 1.926316 8.129269 4.389382 35 H 5.106506 6.101084 3.316518 10.930721 6.141732 36 H 6.955531 8.969419 3.347918 7.718666 8.262752 37 H 6.896056 9.101290 4.065795 5.634906 8.114202 38 H 8.056520 10.295757 5.827860 3.491350 9.113808 39 H 6.623752 8.678075 4.887658 3.492229 7.492334 40 H 5.165615 7.236101 2.525471 5.645509 6.256412 41 H 4.125940 4.411525 4.937765 10.681059 4.472325 42 H 7.024824 6.025684 8.283569 14.884061 6.961152 43 H 6.651674 5.946752 7.440711 14.657069 6.869689 44 H 3.262690 3.968850 4.036919 10.875089 4.124964 45 H 2.522439 4.196094 2.737447 9.113406 3.756068 46 H 5.645108 6.910006 3.002156 9.651465 6.643026 47 H 6.656301 7.875423 3.486552 10.576333 7.732277 48 H 6.074647 6.860957 4.184791 11.331434 6.938737 11 12 13 14 15 11 C 0.000000 12 C 2.522715 0.000000 13 C 3.346008 1.553556 0.000000 14 C 4.760567 2.549306 1.563852 0.000000 15 C 5.839117 3.921343 2.560267 1.535515 0.000000 16 C 5.443028 2.968031 2.521211 1.506468 2.487528 17 C 7.220664 4.774765 4.810174 3.917135 4.684052 18 C 6.668224 4.355178 4.256202 3.668879 4.359706 19 C 10.329946 8.891747 8.888864 8.909343 9.277124 20 C 7.372285 5.318646 5.261167 4.931382 5.495126 21 C 8.340780 6.338466 6.491810 6.137515 6.787137 22 C 9.211607 7.410045 7.553854 7.333985 7.902570 23 C 9.215156 7.603487 7.587596 7.528068 7.942554 24 C 8.348189 6.779838 6.569671 6.589173 6.879245 25 C 7.384044 5.594669 5.322139 5.229805 5.568155 26 C 3.218230 2.512393 1.526213 2.538092 3.003527 27 C 3.605672 3.567762 2.533152 3.629243 3.682293 28 C 4.237348 4.702548 3.806444 4.778918 4.684913 29 C 4.539602 5.064384 4.351014 5.133743 5.126087 30 C 4.232432 4.383400 3.849063 4.427574 4.658825 31 C 3.575458 3.107856 2.562991 3.125069 3.625081 32 H 3.131890 4.461697 5.200886 6.636400 7.615678 33 H 1.080474 2.854921 3.538845 4.812968 5.838128 34 H 4.374699 2.655297 1.924515 2.488060 3.075784 35 H 4.872823 2.750131 2.166492 1.092109 2.154487 36 H 8.144564 5.732717 5.869178 4.953810 5.683999 37 H 8.578847 6.487727 6.781015 6.303448 7.067107 38 H 10.039223 8.262326 8.510220 8.263375 8.882989 39 H 8.601851 7.243133 6.914415 7.064428 7.216306 40 H 6.851716 5.129283 4.619288 4.608368 4.789463 41 H 3.912693 3.807850 2.725406 3.871160 3.833124 42 H 5.363097 6.108965 5.433870 6.185392 6.093945 43 H 4.887249 5.066472 4.698352 5.102157 5.371878 44 H 2.733754 1.090376 2.190349 2.807947 4.226873 45 H 3.309071 1.090314 2.180520 2.761948 4.198682 46 H 6.023347 4.220512 2.781786 2.169511 1.092033 47 H 6.795309 4.715420 3.510910 2.171532 1.092348 48 H 5.800394 4.242393 2.824842 2.173981 1.092279 16 17 18 19 20 16 C 0.000000 17 C 2.431307 0.000000 18 C 2.226566 1.365992 0.000000 19 C 7.734899 6.613673 5.702195 0.000000 20 C 3.596581 2.537517 1.474679 4.227598 0.000000 21 C 4.716940 3.034785 2.503546 3.719590 1.400246 22 C 5.972922 4.411641 3.775462 2.453557 2.420878 23 C 6.316442 5.202723 4.266762 1.435441 2.792157 24 C 5.538488 4.939357 3.764802 2.453788 2.421014 25 C 4.155874 3.756634 2.486851 3.720104 1.399859 26 C 3.866622 6.243084 5.748588 10.258999 6.749662 27 C 4.882216 7.240928 6.555078 10.498628 7.364253 28 C 6.137862 8.534766 7.909099 11.834505 8.745769 29 C 6.585674 8.991326 8.551365 12.879973 9.539366 30 C 5.874110 8.213996 7.955309 12.694229 9.079948 31 C 4.527722 6.848180 6.598186 11.451456 7.747342 32 H 6.812154 8.021299 7.119061 8.896198 7.198996 33 H 5.697724 7.608962 7.193381 11.235003 8.049734 34 H 2.453081 4.195386 3.175640 7.072156 3.772473 35 H 2.120043 4.267300 4.329120 9.790059 5.699094 36 H 3.489710 1.079779 2.208774 6.611410 2.940068 37 H 4.822890 2.753571 2.729217 4.584754 2.161130 38 H 6.859536 5.077155 4.648625 2.675365 3.403680 39 H 6.179932 5.875694 4.633384 2.675745 3.403982 40 H 3.778655 4.023017 2.686504 4.593599 2.150934 41 H 4.904160 7.143570 6.283663 9.740752 6.905777 42 H 7.650860 10.059131 9.629208 13.898650 10.611273 43 H 6.517697 8.773038 8.654811 13.585953 9.854524 44 H 3.356312 5.095557 4.951201 9.787985 6.059467 45 H 2.579467 3.930736 3.508958 8.029962 4.423309 46 H 2.771820 4.805878 4.202433 8.590496 5.102875 47 H 2.697460 4.501184 4.416770 9.468470 5.611719 48 H 3.440359 5.716537 5.412521 10.249676 6.538501 21 22 23 24 25 21 C 0.000000 22 C 1.385602 0.000000 23 C 2.407634 1.399694 0.000000 24 C 2.789244 2.426715 1.399140 0.000000 25 C 2.414391 2.789159 2.407561 1.386121 0.000000 26 C 8.005914 9.042511 8.998225 7.904976 6.702787 27 C 8.679050 9.581351 9.337942 8.132193 7.057003 28 C 10.062245 10.964658 10.698476 9.472583 8.421795 29 C 10.818378 11.820480 11.681174 10.510747 9.378458 30 C 10.293770 11.396410 11.419693 10.343371 9.121464 31 C 8.937267 10.064338 10.147793 9.122102 7.867798 32 H 7.957184 8.390828 8.115151 7.366347 6.878048 33 H 9.046825 10.005201 10.067616 9.182933 8.135476 34 H 5.091840 5.978493 5.818456 4.709397 3.527024 35 H 6.793385 8.061476 8.385722 7.534695 6.162447 36 H 2.942636 4.261988 5.272407 5.281516 4.281309 37 H 1.084397 2.133405 3.385693 3.873406 3.401972 38 H 2.146861 1.083862 2.157578 3.408485 3.872995 39 H 3.873214 3.408595 2.157013 1.083978 2.147642 40 H 3.395685 3.872712 3.390743 2.142442 1.083571 41 H 8.239262 9.026633 8.651286 7.392794 6.419445 42 H 11.896386 12.887346 12.720041 11.529969 10.419602 43 H 11.021342 12.176154 12.282795 11.252813 9.998167 44 H 6.996740 8.149100 8.469508 7.717645 6.493479 45 H 5.341583 6.429047 6.724646 6.024322 4.851576 46 H 6.461626 7.448766 7.319109 6.159429 4.927956 47 H 6.817076 7.974637 8.117476 7.144965 5.828601 48 H 7.844133 8.946264 8.938074 7.824672 6.542600 26 27 28 29 30 26 C 0.000000 27 C 1.393750 0.000000 28 C 2.405791 1.385309 0.000000 29 C 2.825201 2.428899 1.384947 0.000000 30 C 2.443014 2.785973 2.380741 1.390398 0.000000 31 C 1.394889 2.378978 2.720516 2.394070 1.384309 32 H 5.559843 5.492874 6.270433 7.037854 7.091257 33 H 3.049642 3.543319 3.918150 3.899714 3.445905 34 H 3.196748 3.609130 4.993471 5.876955 5.634906 35 H 2.758399 4.040082 4.998578 5.055606 4.099389 36 H 7.296716 8.316111 9.604915 10.031101 9.209284 37 H 8.304542 9.118386 10.487197 11.128948 10.480010 38 H 10.013826 10.597477 11.981664 12.807355 12.337565 39 H 8.132077 8.174864 9.462210 10.593179 10.567423 40 H 5.898403 6.137826 7.480883 8.486445 8.320472 41 H 2.146032 1.081634 2.146002 3.402902 3.867500 42 H 3.908182 3.404875 2.147694 1.083163 2.162223 43 H 3.410123 3.868865 3.377272 2.162205 1.083385 44 H 2.752608 3.992859 4.928421 4.987663 4.058968 45 H 3.461342 4.469143 5.690077 6.121643 5.430960 46 H 3.332444 3.678445 4.770661 5.476114 5.248315 47 H 4.010171 4.742950 5.666622 5.989819 5.425433 48 H 2.668747 3.205794 3.956539 4.270810 3.875567 31 32 33 34 35 31 C 0.000000 32 H 6.399944 0.000000 33 H 2.983791 4.162711 0.000000 34 H 4.434749 5.025213 4.939671 0.000000 35 H 2.823782 7.125685 4.717993 3.490928 0.000000 36 H 7.845815 8.835317 8.537738 5.235609 5.212371 37 H 9.101350 8.414879 9.218415 5.622299 6.806274 38 H 10.990856 9.137275 10.836919 6.999212 8.928259 39 H 9.422619 7.414288 9.463162 4.996032 8.072191 40 H 7.124820 6.525152 7.563312 2.752506 5.623853 41 H 3.367031 5.154755 4.126274 3.169545 4.522587 42 H 3.386796 7.796313 4.661723 6.930374 6.062883 43 H 2.135601 7.883811 3.961787 6.556478 4.572100 44 H 2.821585 5.161025 2.696270 3.633680 2.562728 45 H 4.113816 4.605354 3.796745 2.539861 3.070402 46 H 4.259002 7.389735 6.180054 2.647788 3.061393 47 H 4.432660 8.586444 6.758160 3.889025 2.512478 48 H 3.076785 7.833294 5.640666 3.742801 2.474013 36 37 38 39 40 36 H 0.000000 37 H 2.336593 0.000000 38 H 4.726923 2.457406 0.000000 39 H 6.291877 4.957342 4.303466 0.000000 40 H 4.747491 4.298094 4.956557 2.472116 0.000000 41 H 8.219303 8.790107 10.065070 7.332975 5.455568 42 H 11.095022 12.212019 13.878727 11.571639 9.507886 43 H 9.719273 11.123883 13.085541 11.529260 9.238697 44 H 5.985596 7.000059 8.945284 8.242381 6.075981 45 H 4.836205 5.447219 7.241048 6.598912 4.561327 46 H 5.816773 6.899131 8.475720 6.380664 4.040581 47 H 5.393201 7.007520 8.908484 7.555947 5.157746 48 H 6.714386 8.125856 9.936780 8.085691 5.700150 41 42 43 44 45 41 H 0.000000 42 H 4.287900 0.000000 43 H 4.950478 2.518479 0.000000 44 H 4.475669 5.984612 4.538760 0.000000 45 H 4.538498 7.176812 6.087512 1.771976 0.000000 46 H 3.518049 6.435988 6.082760 4.762091 4.411300 47 H 4.911834 6.909257 6.005876 4.906930 4.853066 48 H 3.563793 5.172037 4.573795 4.424158 4.756275 46 47 48 46 H 0.000000 47 H 1.775959 0.000000 48 H 1.774640 1.771158 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2319150 0.0729728 0.0655472 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.4805712229 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4381147418 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-13308.chk" B after Tr= -0.000112 0.000045 -0.000040 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 6.55D-15 for 905. Iteration 1 A*A^-1 deviation from orthogonality is 2.16D-15 for 1332 711. Iteration 1 A^-1*A deviation from unit magnitude is 6.11D-15 for 905. Iteration 1 A^-1*A deviation from orthogonality is 2.32D-15 for 2783 373. Error on total polarization charges = 0.01037 SCF Done: E(RwB97XD) = -1794.99735037 A.U. after 5 cycles NFock= 5 Conv=0.50D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000003607 0.000002702 0.000007214 2 9 -0.000003840 0.000002125 -0.000001674 3 9 0.000001093 -0.000001138 -0.000002361 4 8 -0.000000385 0.000002401 0.000001592 5 7 -0.000002147 -0.000003858 0.000001020 6 7 -0.000001749 0.000000490 -0.000005770 7 7 0.000004847 -0.000001574 -0.000001885 8 7 -0.000002555 0.000001289 -0.000001002 9 7 -0.000002162 -0.000001803 -0.000001639 10 6 0.000002566 -0.000001120 0.000002633 11 6 -0.000002388 -0.000006259 0.000005883 12 6 0.000008204 0.000004358 -0.000001267 13 6 -0.000007652 0.000003675 -0.000004850 14 6 0.000003667 0.000005178 -0.000005160 15 6 -0.000001676 0.000000038 -0.000000164 16 6 0.000009391 -0.000003957 0.000005757 17 6 -0.000000826 0.000002225 0.000000678 18 6 0.000001336 0.000002326 -0.000004599 19 6 0.000001531 -0.000003576 -0.000003546 20 6 -0.000001224 0.000000729 -0.000001887 21 6 0.000000692 0.000000441 0.000003481 22 6 0.000002885 -0.000005924 -0.000004399 23 6 -0.000000352 -0.000000369 0.000006053 24 6 -0.000005498 0.000000170 -0.000000576 25 6 0.000002533 -0.000001067 -0.000005187 26 6 -0.000003249 0.000000243 -0.000004984 27 6 -0.000005824 -0.000000610 0.000000721 28 6 -0.000002404 0.000001757 0.000001969 29 6 -0.000002797 0.000003363 0.000000423 30 6 -0.000000319 0.000001906 0.000000759 31 6 0.000010984 -0.000003177 0.000002163 32 1 0.000001979 -0.000002290 -0.000001216 33 1 0.000001495 0.000002166 -0.000000899 34 1 0.000001897 -0.000004157 0.000005624 35 1 -0.000001489 0.000003891 0.000001753 36 1 -0.000000878 -0.000000247 0.000000006 37 1 0.000000711 0.000000241 0.000001018 38 1 0.000000198 0.000000353 -0.000000884 39 1 0.000000648 -0.000003202 -0.000003170 40 1 -0.000001782 -0.000000813 0.000000347 41 1 -0.000001051 -0.000001224 -0.000001523 42 1 -0.000000854 -0.000000727 0.000000931 43 1 -0.000000973 0.000002347 0.000000855 44 1 0.000006153 -0.000003094 0.000004061 45 1 0.000000802 0.000001578 0.000000987 46 1 -0.000002187 0.000001051 -0.000000746 47 1 -0.000002668 0.000001853 0.000001629 48 1 -0.000001075 0.000001289 0.000001830 ------------------------------------------------------------------- Cartesian Forces: Max 0.000010984 RMS 0.000003136 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000009870 RMS 0.000001883 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= 2.77D-09 DEPred=-2.36D-11 R=-1.18D+02 Trust test=-1.18D+02 RLast= 4.66D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 0 -1 0 0 ITU= -1 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 ITU= -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 0 -1 -1 0 0 ITU= 0 -1 0 0 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 ITU= -1 0 0 0 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 -1 Eigenvalues --- 0.00001 0.00100 0.00162 0.00317 0.00487 Eigenvalues --- 0.00639 0.00719 0.00871 0.00986 0.01198 Eigenvalues --- 0.01301 0.01458 0.01530 0.01627 0.01658 Eigenvalues --- 0.01797 0.01813 0.01915 0.02005 0.02053 Eigenvalues --- 0.02129 0.02159 0.02196 0.02245 0.02272 Eigenvalues --- 0.02329 0.02481 0.02492 0.02696 0.02740 Eigenvalues --- 0.02985 0.03192 0.03605 0.03895 0.03960 Eigenvalues --- 0.04148 0.04453 0.04783 0.04854 0.05045 Eigenvalues --- 0.05397 0.05609 0.06082 0.06349 0.06544 Eigenvalues --- 0.07020 0.07403 0.08307 0.08807 0.09027 Eigenvalues --- 0.10131 0.10718 0.11652 0.12725 0.12857 Eigenvalues --- 0.13714 0.13866 0.14400 0.14521 0.15271 Eigenvalues --- 0.15362 0.15431 0.15848 0.15884 0.16085 Eigenvalues --- 0.16266 0.16743 0.17889 0.18601 0.19349 Eigenvalues --- 0.19615 0.20098 0.20775 0.20983 0.21567 Eigenvalues --- 0.21841 0.21965 0.22282 0.22637 0.22810 Eigenvalues --- 0.23620 0.24316 0.24737 0.25503 0.26227 Eigenvalues --- 0.26774 0.26999 0.28144 0.28750 0.29550 Eigenvalues --- 0.30232 0.30908 0.31363 0.32252 0.32683 Eigenvalues --- 0.33583 0.33760 0.34096 0.34285 0.34454 Eigenvalues --- 0.34578 0.34912 0.35038 0.35292 0.35363 Eigenvalues --- 0.35614 0.35722 0.35800 0.35851 0.36322 Eigenvalues --- 0.36355 0.36725 0.37007 0.37905 0.38154 Eigenvalues --- 0.38787 0.39792 0.41328 0.42383 0.43096 Eigenvalues --- 0.43919 0.44575 0.45902 0.46148 0.46725 Eigenvalues --- 0.47085 0.47746 0.48257 0.48910 0.50245 Eigenvalues --- 0.50900 0.52483 0.53085 0.54530 0.57389 Eigenvalues --- 0.60593 0.64850 1.23094 Eigenvalue 1 is 7.12D-06 Eigenvector: D73 D74 D75 D58 D61 1 -0.26743 -0.25659 -0.19200 0.18790 0.18324 D59 D76 D55 D63 D62 1 0.18144 -0.18116 0.17949 0.17755 0.17677 En-DIIS/RFO-DIIS IScMMF= 0 using points: 226 225 224 223 222 RFO step: Lambda=-1.75767742D-09. DidBck=T Rises=F RFO-DIIS coefs: 0.00522 0.73810 0.24618 0.06382 -0.05332 Iteration 1 RMS(Cart)= 0.00012884 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 3.27536 0.00001 0.00003 -0.00001 0.00002 3.27538 R2 3.24658 0.00000 -0.00001 -0.00001 -0.00002 3.24657 R3 2.55985 0.00000 0.00001 0.00001 0.00001 2.55986 R4 2.54145 0.00000 0.00001 0.00000 0.00001 2.54147 R5 2.65405 0.00000 0.00001 0.00000 0.00001 2.65406 R6 1.84109 0.00001 0.00001 0.00001 0.00002 1.84111 R7 2.55560 0.00000 -0.00001 -0.00001 -0.00002 2.55558 R8 2.54014 0.00000 -0.00001 -0.00001 -0.00002 2.54012 R9 2.73571 -0.00001 -0.00003 0.00001 -0.00002 2.73569 R10 2.49454 0.00000 0.00000 0.00000 0.00000 2.49454 R11 2.56897 0.00000 0.00000 0.00000 0.00000 2.56897 R12 2.49729 0.00000 0.00001 0.00000 0.00000 2.49730 R13 2.46223 -0.00001 -0.00001 0.00000 -0.00002 2.46222 R14 2.60716 0.00000 -0.00001 -0.00001 -0.00002 2.60715 R15 2.19182 0.00000 0.00000 -0.00001 -0.00001 2.19181 R16 2.04249 0.00000 0.00000 0.00000 0.00000 2.04249 R17 2.04180 0.00000 0.00000 -0.00001 0.00000 2.04180 R18 2.93580 0.00000 0.00000 0.00001 0.00001 2.93580 R19 2.06051 -0.00001 -0.00002 0.00000 -0.00002 2.06049 R20 2.06039 0.00000 0.00000 0.00000 0.00000 2.06039 R21 2.95525 -0.00001 -0.00003 -0.00002 -0.00005 2.95520 R22 2.88413 0.00000 0.00001 0.00000 0.00000 2.88413 R23 2.90170 0.00000 0.00000 0.00002 0.00002 2.90172 R24 2.84681 0.00000 0.00002 0.00000 0.00002 2.84683 R25 2.06379 0.00000 0.00001 0.00000 0.00001 2.06379 R26 2.06364 0.00000 0.00000 0.00000 0.00000 2.06364 R27 2.06424 0.00000 0.00000 0.00000 0.00000 2.06424 R28 2.06411 0.00000 0.00000 0.00000 0.00000 2.06411 R29 2.58135 0.00000 0.00000 0.00000 0.00000 2.58135 R30 2.04049 0.00000 0.00000 -0.00001 0.00000 2.04048 R31 2.78674 0.00000 0.00000 0.00001 0.00000 2.78674 R32 2.71259 0.00000 -0.00001 0.00002 0.00002 2.71261 R33 2.64608 0.00000 0.00000 0.00001 0.00001 2.64610 R34 2.64535 0.00000 0.00000 0.00000 0.00000 2.64535 R35 2.61841 0.00000 0.00000 0.00001 0.00000 2.61841 R36 2.04921 0.00000 0.00000 0.00000 0.00000 2.04921 R37 2.64504 0.00000 -0.00001 0.00001 0.00000 2.64504 R38 2.04820 0.00000 0.00000 0.00000 0.00000 2.04820 R39 2.64399 0.00000 0.00001 0.00001 0.00001 2.64400 R40 2.61939 0.00000 0.00000 0.00001 0.00001 2.61940 R41 2.04842 0.00000 0.00001 0.00000 0.00001 2.04843 R42 2.04765 0.00000 0.00000 0.00000 -0.00001 2.04765 R43 2.63381 0.00000 0.00000 0.00000 0.00000 2.63381 R44 2.63596 0.00000 -0.00001 0.00000 -0.00002 2.63594 R45 2.61785 0.00000 0.00000 -0.00001 -0.00001 2.61784 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04400 R47 2.61717 0.00000 0.00000 -0.00001 0.00000 2.61717 R48 2.62747 0.00000 -0.00001 -0.00001 -0.00001 2.62746 R49 2.04688 0.00000 0.00000 0.00000 -0.00001 2.04687 R50 2.61596 0.00000 0.00000 0.00000 0.00000 2.61597 R51 2.04730 0.00000 0.00000 0.00000 0.00000 2.04730 A1 1.56333 0.00000 0.00000 -0.00001 -0.00001 1.56332 A2 1.86061 0.00001 0.00003 -0.00001 0.00002 1.86063 A3 1.91279 0.00000 0.00000 0.00001 0.00001 1.91281 A4 2.11298 0.00000 0.00000 0.00000 0.00000 2.11298 A5 2.25553 0.00000 0.00000 -0.00002 -0.00001 2.25552 A6 1.78837 0.00000 0.00001 -0.00001 0.00000 1.78837 A7 1.78572 0.00000 0.00000 0.00000 -0.00001 1.78571 A8 1.95767 0.00000 0.00000 0.00000 0.00000 1.95766 A9 2.00894 0.00000 -0.00001 0.00000 0.00000 2.00894 A10 2.12276 0.00000 0.00000 0.00000 0.00001 2.12277 A11 2.15146 0.00000 0.00000 -0.00001 0.00000 2.15146 A12 1.92894 0.00000 0.00000 0.00000 0.00000 1.92894 A13 2.14435 0.00000 0.00001 0.00000 0.00001 2.14437 A14 2.20987 0.00000 -0.00001 0.00000 -0.00001 2.20985 A15 1.95447 0.00000 0.00002 -0.00001 0.00001 1.95448 A16 1.90064 0.00000 0.00000 -0.00001 -0.00001 1.90063 A17 1.86028 0.00000 0.00000 0.00001 0.00000 1.86028 A18 1.93133 0.00000 0.00000 0.00000 0.00000 1.93133 A19 1.91788 0.00000 0.00000 0.00002 0.00002 1.91790 A20 1.89712 0.00000 -0.00002 0.00000 -0.00002 1.89709 A21 1.91357 0.00000 -0.00003 0.00001 -0.00001 1.91355 A22 1.92944 0.00000 0.00001 -0.00001 0.00000 1.92944 A23 1.86964 0.00000 0.00000 -0.00002 -0.00003 1.86961 A24 1.91503 0.00000 -0.00002 0.00000 -0.00001 1.91501 A25 1.90807 0.00000 0.00002 0.00000 0.00002 1.90809 A26 1.92752 0.00000 0.00002 0.00001 0.00003 1.92755 A27 1.94411 0.00000 0.00001 0.00000 0.00001 1.94412 A28 1.92662 0.00000 0.00001 -0.00001 0.00000 1.92662 A29 1.88490 0.00000 0.00000 -0.00001 -0.00001 1.88489 A30 1.91486 0.00000 -0.00002 0.00002 0.00000 1.91486 A31 1.90221 0.00000 0.00001 0.00001 0.00002 1.90223 A32 1.88995 0.00000 -0.00001 -0.00002 -0.00002 1.88993 A33 1.92285 0.00000 0.00000 -0.00001 -0.00001 1.92284 A34 1.92531 0.00000 0.00000 0.00001 0.00001 1.92532 A35 1.92877 0.00000 0.00000 0.00002 0.00002 1.92879 A36 1.89866 0.00000 0.00000 -0.00001 0.00000 1.89866 A37 1.89668 0.00000 -0.00001 0.00000 -0.00001 1.89667 A38 1.89082 0.00000 0.00001 -0.00001 0.00000 1.89082 A39 1.98478 0.00000 0.00000 0.00001 0.00001 1.98478 A40 2.14640 0.00000 -0.00002 -0.00002 -0.00004 2.14637 A41 2.15191 0.00000 0.00002 0.00001 0.00003 2.15194 A42 1.92595 0.00000 0.00000 0.00001 0.00001 1.92596 A43 2.10974 0.00000 -0.00001 -0.00001 -0.00002 2.10972 A44 2.24728 0.00000 0.00000 0.00001 0.00001 2.24729 A45 1.99294 0.00000 0.00001 -0.00001 0.00000 1.99294 A46 2.08175 0.00000 0.00000 0.00001 0.00001 2.08176 A47 2.20845 0.00000 -0.00001 0.00000 -0.00001 2.20844 A48 2.11336 0.00000 0.00000 0.00001 0.00001 2.11337 A49 2.09043 0.00000 0.00000 -0.00001 -0.00001 2.09042 A50 2.07939 0.00000 0.00000 0.00000 0.00000 2.07939 A51 2.10631 0.00000 0.00000 0.00000 0.00000 2.10631 A52 2.10028 0.00000 0.00000 -0.00001 0.00000 2.10028 A53 2.07645 0.00000 0.00000 0.00000 0.00000 2.07645 A54 2.08793 0.00000 0.00001 0.00000 0.00001 2.08794 A55 2.09923 0.00000 -0.00002 0.00000 -0.00002 2.09921 A56 2.09598 0.00000 0.00001 0.00000 0.00001 2.09599 A57 2.09185 0.00000 0.00000 0.00003 0.00003 2.09188 A58 2.09285 0.00000 0.00001 -0.00002 -0.00001 2.09284 A59 2.09848 0.00000 -0.00001 -0.00001 -0.00002 2.09846 A60 2.08787 0.00000 0.00001 0.00001 0.00002 2.08789 A61 2.09572 0.00000 0.00000 -0.00001 -0.00001 2.09571 A62 2.09959 0.00000 -0.00001 0.00000 -0.00001 2.09958 A63 2.10634 0.00000 -0.00001 0.00000 -0.00001 2.10633 A64 2.08526 0.00000 0.00000 0.00000 0.00000 2.08526 A65 2.09157 0.00000 0.00001 0.00000 0.00001 2.09158 A66 2.09924 0.00000 0.00000 -0.00002 -0.00002 2.09922 A67 2.13975 0.00000 0.00001 0.00002 0.00003 2.13978 A68 2.04378 0.00000 -0.00001 -0.00001 -0.00002 2.04377 A69 2.09303 0.00000 0.00000 0.00000 0.00000 2.09303 A70 2.08883 0.00000 0.00001 0.00000 0.00001 2.08884 A71 2.10131 0.00000 -0.00001 0.00000 -0.00001 2.10130 A72 2.06891 0.00000 0.00000 0.00000 0.00000 2.06890 A73 2.07604 0.00000 0.00000 0.00000 -0.00001 2.07603 A74 2.13824 0.00000 0.00000 0.00001 0.00001 2.13825 A75 2.06202 0.00000 -0.00001 0.00000 -0.00001 2.06201 A76 2.10255 0.00000 -0.00001 0.00001 0.00000 2.10255 A77 2.11862 0.00000 0.00001 0.00000 0.00001 2.11862 A78 2.08164 0.00000 0.00000 0.00000 0.00000 2.08163 A79 2.11827 0.00000 0.00001 0.00000 0.00001 2.11828 A80 2.08327 0.00000 0.00000 0.00000 0.00000 2.08327 A81 2.08376 0.00000 0.00001 0.00001 0.00002 2.08377 A82 2.05172 -0.00001 -0.00002 -0.00001 -0.00003 2.05168 A83 2.14766 0.00000 0.00001 0.00000 0.00002 2.14768 A84 3.14154 0.00000 -0.00005 0.00000 -0.00005 3.14150 A85 3.14190 0.00000 -0.00001 0.00000 -0.00001 3.14189 D1 0.00027 0.00000 -0.00002 -0.00001 -0.00003 0.00025 D2 3.12767 0.00000 -0.00005 0.00001 -0.00004 3.12763 D3 0.00805 0.00000 0.00002 0.00002 0.00004 0.00809 D4 -3.11315 0.00000 0.00006 -0.00004 0.00002 -3.11313 D5 1.26439 0.00000 -0.00004 -0.00002 -0.00006 1.26433 D6 -0.84909 0.00000 -0.00001 -0.00003 -0.00004 -0.84912 D7 -2.95009 0.00000 -0.00003 -0.00002 -0.00006 -2.95015 D8 0.00508 0.00000 0.00000 0.00000 0.00000 0.00508 D9 3.08663 0.00000 0.00003 -0.00003 0.00001 3.08664 D10 -0.00610 0.00000 0.00001 0.00003 0.00004 -0.00606 D11 -3.14017 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-0.00002 -3.13632 D30 0.95268 0.00000 -0.00004 0.00002 -0.00002 0.95265 D31 3.07483 0.00000 -0.00006 0.00002 -0.00004 3.07479 D32 -1.09207 0.00000 -0.00003 0.00004 0.00001 -1.09206 D33 3.07676 0.00000 -0.00002 -0.00001 -0.00003 3.07673 D34 -1.08427 0.00000 -0.00003 -0.00001 -0.00004 -1.08432 D35 1.03201 0.00000 -0.00001 0.00001 0.00000 1.03201 D36 -1.11125 0.00000 -0.00004 0.00000 -0.00004 -1.11129 D37 1.01091 0.00000 -0.00006 0.00000 -0.00006 1.01085 D38 3.12719 0.00000 -0.00004 0.00002 -0.00002 3.12718 D39 -1.04222 0.00000 -0.00007 0.00000 -0.00007 -1.04229 D40 1.08958 0.00000 -0.00009 0.00002 -0.00006 1.08952 D41 -3.13047 0.00000 -0.00009 0.00000 -0.00010 -3.13057 D42 3.12835 0.00000 -0.00004 -0.00001 -0.00005 3.12830 D43 -1.02303 0.00000 -0.00005 0.00001 -0.00004 -1.02307 D44 1.04010 0.00000 -0.00006 -0.00002 -0.00008 1.04003 D45 1.02381 0.00000 -0.00006 -0.00002 -0.00009 1.02373 D46 -3.12757 0.00000 -0.00007 0.00000 -0.00008 -3.12765 D47 -1.06444 0.00000 -0.00008 -0.00003 -0.00011 -1.06455 D48 -0.02878 0.00000 -0.00002 -0.00008 -0.00010 -0.02888 D49 -3.13852 0.00000 0.00002 -0.00003 -0.00001 -3.13853 D50 2.04349 0.00000 -0.00004 -0.00007 -0.00012 2.04337 D51 -1.06625 0.00000 0.00000 -0.00002 -0.00002 -1.06628 D52 -2.13101 0.00000 -0.00004 -0.00006 -0.00010 -2.13111 D53 1.04244 0.00000 0.00000 -0.00001 -0.00001 1.04243 D54 1.00707 0.00000 -0.00003 -0.00006 -0.00008 1.00698 D55 3.10353 0.00000 -0.00003 -0.00006 -0.00009 3.10344 D56 -1.08915 0.00000 -0.00002 -0.00006 -0.00008 -1.08923 D57 -1.13152 0.00000 -0.00003 -0.00006 -0.00009 -1.13161 D58 0.96495 0.00000 -0.00003 -0.00007 -0.00010 0.96485 D59 3.05545 0.00000 -0.00002 -0.00007 -0.00009 3.05537 D60 3.08502 0.00000 -0.00001 -0.00006 -0.00007 3.08494 D61 -1.10170 0.00000 -0.00001 -0.00007 -0.00008 -1.10178 D62 0.98881 0.00000 -0.00001 -0.00006 -0.00007 0.98874 D63 2.36956 0.00000 0.00012 -0.00009 0.00003 2.36959 D64 -0.78758 0.00000 0.00008 -0.00006 0.00002 -0.78756 D65 -1.76470 0.00000 0.00013 -0.00008 0.00005 -1.76465 D66 1.36135 0.00000 0.00009 -0.00006 0.00003 1.36138 D67 0.30953 0.00000 0.00012 -0.00007 0.00006 0.30958 D68 -2.84761 0.00000 0.00009 -0.00004 0.00004 -2.84757 D69 -0.01464 0.00000 -0.00002 -0.00002 -0.00004 -0.01468 D70 3.13765 0.00000 -0.00001 0.00002 0.00000 3.13766 D71 3.10451 0.00000 -0.00006 0.00004 -0.00003 3.10448 D72 -0.02639 0.00000 -0.00006 0.00007 0.00002 -0.02637 D73 2.83196 0.00000 0.00001 0.00012 0.00013 2.83209 D74 -0.30741 0.00000 0.00000 0.00011 0.00011 -0.30730 D75 -0.32082 0.00000 0.00000 0.00008 0.00008 -0.32074 D76 2.82299 0.00000 0.00000 0.00007 0.00007 2.82306 D77 3.13260 0.00000 -0.00001 -0.00003 -0.00005 3.13256 D78 -0.02754 0.00000 -0.00001 -0.00005 -0.00005 -0.02759 D79 -0.01120 0.00000 -0.00001 -0.00002 -0.00003 -0.01123 D80 3.11185 0.00000 -0.00001 -0.00003 -0.00004 3.11181 D81 -3.13623 0.00000 0.00001 0.00002 0.00003 -3.13621 D82 -0.00114 0.00000 0.00000 0.00003 0.00003 -0.00112 D83 0.00753 0.00000 0.00000 0.00001 0.00001 0.00755 D84 -3.14056 0.00000 -0.00001 0.00002 0.00001 -3.14055 D85 0.00726 0.00000 0.00002 0.00000 0.00003 0.00728 D86 3.13922 0.00000 -0.00002 0.00000 -0.00002 3.13921 D87 -3.11604 0.00000 0.00002 0.00002 0.00003 -3.11601 D88 0.01593 0.00000 -0.00002 0.00002 -0.00001 0.01592 D89 3.13799 0.00000 -0.00001 0.00003 0.00002 3.13801 D90 0.00042 0.00000 -0.00002 0.00002 0.00000 0.00042 D91 0.00601 0.00000 0.00002 0.00004 0.00006 0.00607 D92 -3.13156 0.00000 0.00002 0.00002 0.00004 -3.13152 D93 3.14159 0.00000 0.00001 -0.00004 -0.00004 3.14155 D94 0.00316 0.00000 0.00001 -0.00003 -0.00003 0.00314 D95 -0.00403 0.00000 0.00001 -0.00003 -0.00002 -0.00405 D96 3.14073 0.00000 0.00002 -0.00002 0.00000 3.14072 D97 -0.00001 0.00000 -0.00001 0.00002 0.00001 0.00000 D98 -3.13508 0.00000 0.00001 0.00001 0.00001 -3.13507 D99 3.13841 0.00000 -0.00001 0.00000 0.00000 3.13841 D100 0.00334 0.00000 0.00000 -0.00001 0.00000 0.00334 D101 -3.10973 0.00000 0.00008 0.00001 0.00009 -3.10964 D102 0.02714 0.00000 0.00006 0.00003 0.00009 0.02723 D103 0.00172 0.00000 0.00004 -0.00003 0.00000 0.00172 D104 3.13859 0.00000 0.00002 -0.00002 0.00000 3.13859 D105 -0.02205 0.00000 -0.00010 -0.00002 -0.00012 -0.02217 D106 3.10878 0.00000 -0.00007 -0.00003 -0.00010 3.10869 D107 -3.13274 0.00000 -0.00006 0.00003 -0.00003 -3.13277 D108 -0.00191 0.00000 -0.00003 0.00002 -0.00001 -0.00192 D109 3.13919 0.00000 -0.00001 0.00003 0.00002 3.13920 D110 -0.00041 0.00000 -0.00002 0.00002 0.00000 -0.00041 D111 0.00235 0.00000 0.00000 0.00002 0.00002 0.00237 D112 -3.13724 0.00000 0.00000 0.00001 0.00000 -3.13724 D113 -3.14041 0.00000 -0.00001 0.00000 -0.00002 -3.14043 D114 0.00060 0.00000 0.00002 0.00000 0.00002 0.00063 D115 -0.00083 0.00000 0.00000 0.00001 0.00000 -0.00082 D116 3.14019 0.00000 0.00003 0.00002 0.00004 3.14023 D117 0.00067 0.00000 0.00001 -0.00002 -0.00001 0.00066 D118 3.14114 0.00000 0.00002 0.00001 0.00003 3.14117 D119 -3.14034 0.00000 -0.00002 -0.00003 -0.00005 -3.14038 D120 0.00012 0.00000 -0.00001 0.00000 0.00000 0.00012 D121 3.13173 0.00000 0.00003 0.00000 0.00003 3.13176 D122 0.00071 0.00000 0.00000 0.00001 0.00001 0.00072 D123 -0.00875 0.00000 0.00002 -0.00003 -0.00001 -0.00876 D124 -3.13977 0.00000 -0.00001 -0.00002 -0.00003 -3.13980 Item Value Threshold Converged? Maximum Force 0.000010 0.000002 NO RMS Force 0.000002 0.000001 NO Maximum Displacement 0.000537 0.000006 NO RMS Displacement 0.000129 0.000004 NO Predicted change in Energy=-2.748587D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992849 7.927813 6.677300 2 9 0 -2.007084 10.812273 2.835553 3 9 0 2.412137 9.469508 -0.000004 4 8 0 1.072975 8.393465 4.471207 5 7 0 1.117201 11.169757 5.084389 6 7 0 2.151757 10.906610 5.914632 7 7 0 2.699560 12.550895 4.462201 8 7 0 -0.511364 7.358181 6.486254 9 7 0 3.789732 4.281548 11.978536 10 6 0 3.071472 11.759391 5.503009 11 6 0 1.463952 12.145369 4.227217 12 6 0 -0.104927 10.396176 5.145307 13 6 0 -0.064507 9.169038 4.193441 14 6 0 -1.365193 8.319438 4.372189 15 6 0 -1.373744 7.104228 3.433555 16 6 0 -1.499355 7.859326 5.800395 17 6 0 -2.209214 7.235781 8.040591 18 6 0 -0.890909 7.007163 7.765373 19 6 0 2.997811 4.743996 11.268419 20 6 0 0.109706 6.428995 8.681439 21 6 0 -0.108396 6.398404 10.064264 22 6 0 0.832798 5.843489 10.916391 23 6 0 2.017488 5.316049 10.389647 24 6 0 2.251289 5.348899 9.010564 25 6 0 1.300626 5.902632 8.167377 26 6 0 0.062439 9.652381 2.751359 27 6 0 1.188020 9.325514 1.997195 28 6 0 1.313323 9.799720 0.701629 29 6 0 0.352999 10.600253 0.105812 30 6 0 -0.775578 10.932535 0.846818 31 6 0 -0.899285 10.457703 2.141247 32 1 0 4.042587 11.816716 5.974031 33 1 0 0.794449 12.524730 3.468751 34 1 0 0.904690 7.946577 5.320431 35 1 0 -2.219806 8.957019 4.135891 36 1 0 -2.757723 7.022253 8.945832 37 1 0 -1.011561 6.825543 10.485884 38 1 0 0.658193 5.825279 11.985942 39 1 0 3.170012 4.940422 8.605460 40 1 0 1.475469 5.924371 7.098230 41 1 0 1.961349 8.705539 2.430241 42 1 0 0.485517 10.953767 -0.909422 43 1 0 -1.558919 11.555760 0.432460 44 1 0 -0.946261 11.045187 4.900682 45 1 0 -0.210313 10.061511 6.177622 46 1 0 -0.494517 6.482370 3.614632 47 1 0 -2.270299 6.502806 3.600013 48 1 0 -1.365110 7.426626 2.389975 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.904168 0.000000 3 F 8.727949 5.419679 0.000000 4 O 4.649151 4.244145 4.789880 0.000000 5 N 5.471752 3.866033 5.515320 2.843544 0.000000 6 N 5.993485 5.175479 6.092288 3.092433 1.352352 7 N 7.660487 5.274589 5.430361 4.464312 2.190553 8 N 2.553183 5.243619 7.421327 2.764481 4.375563 9 N 9.348890 12.643084 13.126237 8.980457 10.105400 10 C 7.268834 5.814128 5.996785 4.048218 2.083768 11 C 6.607099 3.970134 5.092022 3.780103 1.344172 12 C 4.096329 3.020977 5.802461 2.419239 1.447665 13 C 4.035515 2.884040 4.879450 1.404469 2.488593 14 C 2.848890 2.997916 5.891261 2.441301 3.846274 15 C 3.717751 3.808979 5.631765 2.953860 5.045649 16 C 1.733256 4.215207 7.178934 2.944305 4.279951 17 C 1.718009 6.318589 9.539266 4.985328 5.939725 18 C 2.539615 6.326755 8.790582 4.078014 5.342973 19 C 8.191645 11.531963 12.233186 7.951459 9.114237 20 C 3.986084 7.607122 9.482266 4.744795 6.035614 21 C 4.704326 8.679949 10.820086 6.054601 7.004788 22 C 6.078640 9.902206 11.610771 6.935449 7.903307 23 C 6.760644 10.172020 11.196063 6.737249 7.951237 24 C 6.292527 9.279707 9.909371 5.591383 7.112200 25 C 4.975501 7.967049 8.981324 4.462930 6.105822 26 C 5.265161 2.373892 3.622779 2.358798 2.976236 27 C 6.429356 3.622429 2.346913 2.646259 3.596806 28 C 7.599724 4.074801 1.344887 4.030514 4.596091 29 C 7.843538 3.614752 2.351559 4.944184 5.068980 30 C 6.923812 2.342251 3.608196 4.795855 4.647138 31 C 5.599922 1.354622 4.065342 3.685051 3.638037 32 H 8.069418 6.888938 6.622450 4.774487 3.125365 33 H 6.765357 3.343955 4.897301 4.260264 2.133168 34 H 4.127015 4.781763 5.735743 0.974274 3.238790 35 H 2.848793 2.275544 6.230825 3.357445 4.114787 36 H 2.453886 7.229330 10.618121 6.047870 6.864951 37 H 4.432360 8.684046 11.343109 6.555914 7.251205 38 H 6.777346 10.756553 12.649886 7.952287 8.741028 39 H 7.114995 9.724854 9.754025 5.780408 7.444232 40 H 4.914960 7.361398 7.989385 3.627627 5.630096 41 H 6.571639 4.511216 2.587074 2.247696 3.718797 42 H 8.877713 4.500880 2.596523 5.987606 6.030874 43 H 7.363164 2.555090 4.506523 5.765280 5.380618 44 H 4.130728 2.333313 6.146407 3.360564 2.075365 45 H 3.541871 3.868004 6.737268 2.709438 2.045888 46 H 4.208432 4.652191 5.516994 2.615920 5.170049 47 H 3.467336 4.384654 6.609588 3.938408 5.954742 48 H 4.613229 3.474662 4.914567 3.348218 5.237629 6 7 8 9 10 6 N 0.000000 7 N 2.261264 0.000000 8 N 4.473289 6.432037 0.000000 9 N 9.129367 11.227906 7.624320 0.000000 10 C 1.320055 1.359441 5.759699 9.917988 0.000000 11 C 2.203399 1.321512 5.649981 11.284142 2.088240 12 C 2.438243 3.602026 3.345555 9.962432 3.475028 13 C 3.300528 4.375986 2.955651 9.967468 4.273086 14 C 4.630500 5.868181 2.474330 10.036649 5.726782 15 C 5.748305 6.878669 3.182320 10.375245 6.761149 16 C 4.757059 6.436806 1.302949 8.885064 6.015930 17 C 6.083811 8.071640 2.305134 7.760300 7.401893 18 C 5.280980 7.384807 1.379643 6.862078 6.588052 19 C 8.207110 10.361526 6.482081 1.159855 9.080812 20 C 5.645727 7.873181 2.463321 5.387483 6.876599 21 C 6.530824 8.781849 3.726354 4.831244 7.723781 22 C 7.238263 9.493717 4.871056 3.508741 8.325519 23 C 7.162273 9.377784 5.079555 2.595305 8.155169 24 C 6.362614 8.529789 4.247541 3.509259 7.353234 25 C 5.553295 7.738524 2.868468 4.832028 6.673559 26 C 3.993074 4.275836 4.420637 11.308375 4.589701 27 C 4.333010 4.331754 5.187481 11.482059 4.664964 28 C 5.394774 4.861329 6.538538 12.796541 5.475824 29 C 6.088659 5.318785 7.208896 13.881597 6.153327 30 C 5.852581 5.269408 6.681995 13.747466 6.096196 31 C 4.873275 4.766546 5.351317 12.526133 5.363091 32 H 2.099300 2.151365 6.393698 9.638297 1.080838 33 H 3.231552 2.148738 6.124026 12.220401 3.147822 34 H 3.266504 5.015761 1.926282 8.129346 4.389286 35 H 5.106407 6.101032 3.316513 10.930766 6.141656 36 H 6.955530 8.969435 3.347910 7.718673 8.262749 37 H 6.896234 9.101475 4.065827 5.634921 8.114375 38 H 8.056765 10.296008 5.827883 3.491375 9.114057 39 H 6.623655 8.677973 4.887650 3.492250 7.492213 40 H 5.165363 7.235874 2.525437 5.645535 6.256151 41 H 4.125766 4.411414 4.937703 10.681039 4.472168 42 H 7.024692 6.025540 8.283600 14.884079 6.960996 43 H 6.651670 5.946742 7.440797 14.657220 6.869676 44 H 3.262670 3.968807 4.036977 10.875314 4.124932 45 H 2.522445 4.196077 2.737495 9.113667 3.756064 46 H 5.645057 6.909956 3.002255 9.651595 6.642981 47 H 6.656241 7.875421 3.486532 10.576276 7.732245 48 H 6.074689 6.861034 4.184861 11.331567 6.938811 11 12 13 14 15 11 C 0.000000 12 C 2.522686 0.000000 13 C 3.346024 1.553561 0.000000 14 C 4.760549 2.549279 1.563827 0.000000 15 C 5.839137 3.921340 2.560267 1.535526 0.000000 16 C 5.443000 2.968026 2.521197 1.506478 2.487545 17 C 7.220666 4.774808 4.810178 3.917124 4.684026 18 C 6.668214 4.355218 4.256212 3.668883 4.359724 19 C 10.330129 8.891941 8.888987 8.909409 9.277191 20 C 7.372314 5.318723 5.261208 4.931403 5.495166 21 C 8.340923 6.338638 6.491911 6.137559 6.787164 22 C 9.211791 7.410243 7.553972 7.334035 7.902602 23 C 9.215289 7.603646 7.587700 7.528126 7.942623 24 C 8.348192 6.779894 6.569707 6.589201 6.879322 25 C 7.383990 5.594678 5.322139 5.229818 5.568228 26 C 3.218290 2.512415 1.526216 2.538101 3.003513 27 C 3.605652 3.567722 2.533142 3.629281 3.682374 28 C 4.237279 4.702497 3.806433 4.778985 4.685022 29 C 4.539557 5.064371 4.351023 5.133836 5.126178 30 C 4.232442 4.383431 3.849082 4.427659 4.658857 31 C 3.575525 3.107920 2.563008 3.125116 3.625047 32 H 3.131889 4.461680 5.200858 6.636335 7.615655 33 H 1.080472 2.854901 3.538877 4.812976 5.838162 34 H 4.374671 2.655283 1.924541 2.488083 3.075892 35 H 4.872781 2.750056 2.166467 1.092113 2.154514 36 H 8.144580 5.732771 5.869183 4.953790 5.683952 37 H 8.579023 6.487925 6.781130 6.303495 7.067120 38 H 10.039452 8.262550 8.510352 8.263422 8.883006 39 H 8.601797 7.243144 6.914421 7.064447 7.216396 40 H 6.851545 5.129191 4.619219 4.608363 4.789564 41 H 3.912666 3.807799 2.725398 3.871190 3.833233 42 H 5.363051 6.108951 5.433875 6.185486 6.094034 43 H 4.887286 5.066523 4.698371 5.102232 5.371871 44 H 2.733694 1.090367 2.190346 2.807938 4.226861 45 H 3.309034 1.090312 2.180537 2.761912 4.198690 46 H 6.023323 4.220500 2.781746 2.169513 1.092033 47 H 6.795332 4.715411 3.510907 2.171549 1.092350 48 H 5.800482 4.242422 2.824899 2.174002 1.092279 16 17 18 19 20 16 C 0.000000 17 C 2.431293 0.000000 18 C 2.226550 1.365994 0.000000 19 C 7.734925 6.613695 5.702227 0.000000 20 C 3.596573 2.537514 1.474682 4.227628 0.000000 21 C 4.716952 3.034780 2.503561 3.719620 1.400254 22 C 5.972935 4.411637 3.775476 2.453586 2.420886 23 C 6.316461 5.202734 4.266785 1.435450 2.792178 24 C 5.538480 4.939358 3.764804 2.453795 2.421014 25 C 4.155858 3.756639 2.486850 3.720125 1.399860 26 C 3.866635 6.243103 5.748598 10.259091 6.749688 27 C 4.882215 7.240913 6.555042 10.498631 7.364218 28 C 6.137891 8.534777 7.909077 11.834479 8.745734 29 C 6.585755 8.991403 8.551402 12.880006 9.539390 30 C 5.874215 8.214115 7.955391 12.694339 9.080027 31 C 4.527804 6.848281 6.598263 11.451596 7.747429 32 H 6.812064 8.021263 7.118995 8.896374 7.198969 33 H 5.697727 7.608987 7.193395 11.235187 8.049781 34 H 2.453041 4.195343 3.175597 7.072216 3.772457 35 H 2.120036 4.267254 4.329092 9.790099 5.699082 36 H 3.489692 1.079776 2.208779 6.611431 2.940069 37 H 4.822910 2.753566 2.729236 4.584785 2.161137 38 H 6.859544 5.077138 4.648631 2.675411 3.403682 39 H 6.179918 5.875698 4.633384 2.675740 3.403983 40 H 3.778625 4.023025 2.686497 4.593613 2.150932 41 H 4.904129 7.143515 6.283588 9.740711 6.905701 42 H 7.650943 10.059212 9.629242 13.898658 10.611287 43 H 6.517814 8.773184 8.654916 13.586093 9.854627 44 H 3.356353 5.095651 4.951278 9.788196 6.059573 45 H 2.579447 3.930777 3.509017 8.030207 4.423424 46 H 2.771871 4.805926 4.202521 8.590619 5.102986 47 H 2.697440 4.501080 4.416708 9.468413 5.611663 48 H 3.440380 5.716502 5.412551 10.249797 6.538568 21 22 23 24 25 21 C 0.000000 22 C 1.385604 0.000000 23 C 2.407644 1.399693 0.000000 24 C 2.789240 2.426708 1.399147 0.000000 25 C 2.414397 2.789164 2.407583 1.386126 0.000000 26 C 8.006005 9.042613 8.998301 7.904977 6.702758 27 C 8.679071 9.581375 9.337938 8.132119 7.056908 28 C 10.062265 10.964672 10.698451 9.472486 8.421690 29 C 10.818465 11.820560 11.681207 10.510701 9.378405 30 C 10.293920 11.396560 11.419795 10.343388 9.121466 31 C 8.937427 10.064503 10.147919 9.122144 7.867815 32 H 7.957310 8.391014 8.115255 7.366271 6.877900 33 H 9.046977 10.005388 10.067756 9.182953 8.135446 34 H 5.091870 5.978538 5.818501 4.709389 3.526979 35 H 6.793391 8.061491 8.385749 7.534697 6.162435 36 H 2.942620 4.261975 5.272416 5.281524 4.281324 37 H 1.084397 2.133407 3.385701 3.873401 3.401977 38 H 2.146852 1.083862 2.157581 3.408484 3.873002 39 H 3.873214 3.408592 2.157019 1.083981 2.147643 40 H 3.395688 3.872715 3.390762 2.142449 1.083568 41 H 8.239237 9.026610 8.651239 7.392682 6.419312 42 H 11.896464 12.887413 12.720054 11.529902 10.419533 43 H 11.021524 12.176336 12.282925 11.252852 9.998190 44 H 6.996942 8.149324 8.469685 7.717717 6.493510 45 H 5.341790 6.429286 6.724854 6.024429 4.851632 46 H 6.461725 7.448867 7.319242 6.159569 4.928095 47 H 6.816984 7.974541 8.117428 7.144951 5.828596 48 H 7.844188 8.946334 8.938191 7.824800 6.542712 26 27 28 29 30 26 C 0.000000 27 C 1.393750 0.000000 28 C 2.405788 1.385303 0.000000 29 C 2.825210 2.428898 1.384945 0.000000 30 C 2.443020 2.785965 2.380726 1.390390 0.000000 31 C 1.394881 2.378959 2.720492 2.394062 1.384311 32 H 5.559815 5.492710 6.270198 7.037672 7.091178 33 H 3.049735 3.543354 3.918147 3.899724 3.445955 34 H 3.196761 3.609105 4.993441 5.876956 5.634932 35 H 2.758459 4.040185 4.998731 5.055797 4.099569 36 H 7.296737 8.316096 9.604927 10.031182 9.209410 37 H 8.304659 9.118436 10.487253 11.129077 10.480204 38 H 10.013947 10.597520 11.981699 12.807459 12.337741 39 H 8.132039 8.174747 9.462062 10.593076 10.567385 40 H 5.898304 6.137667 7.480717 8.486325 8.320401 41 H 2.146040 1.081636 2.145990 3.402896 3.867494 42 H 3.908187 3.404870 2.147690 1.083159 2.162218 43 H 3.410124 3.868858 3.377262 2.162202 1.083386 44 H 2.752630 3.992827 4.928383 4.987666 4.059019 45 H 3.461366 4.469116 5.690036 6.121637 5.430993 46 H 3.332327 3.678383 4.770607 5.476044 5.248215 47 H 4.010200 4.743067 5.666801 5.990009 5.425567 48 H 2.668797 3.206014 3.956779 4.270973 3.875601 31 32 33 34 35 31 C 0.000000 32 H 6.399941 0.000000 33 H 2.983890 4.162705 0.000000 34 H 4.434781 5.025094 4.939672 0.000000 35 H 2.823904 7.125602 4.717984 3.490931 0.000000 36 H 7.845921 8.835310 8.537774 5.235568 5.212312 37 H 9.101547 8.415049 9.218599 5.622335 6.806281 38 H 10.991046 9.137534 10.837147 6.999265 8.928268 39 H 9.422612 7.414124 9.463129 4.996005 8.072189 40 H 7.124762 6.524849 7.563177 2.752395 5.623830 41 H 3.367020 5.154553 4.126303 3.169502 4.522670 42 H 3.386789 7.796112 4.661734 6.930366 6.063082 43 H 2.135603 7.883779 3.961856 6.556510 4.572268 44 H 2.821670 5.161002 2.696209 3.633675 2.562668 45 H 4.113876 4.605361 3.796706 2.539873 3.070282 46 H 4.258870 7.389677 6.180034 2.647910 3.061408 47 H 4.432707 8.586393 6.758216 3.889070 2.512544 48 H 3.076733 7.833361 5.640755 3.742982 2.474031 36 37 38 39 40 36 H 0.000000 37 H 2.336566 0.000000 38 H 4.726890 2.457392 0.000000 39 H 6.291892 4.957341 4.303472 0.000000 40 H 4.747514 4.298097 4.956560 2.472119 0.000000 41 H 8.219246 8.790106 10.065065 7.332823 5.455373 42 H 11.095109 12.212146 13.878819 11.571509 9.507751 43 H 9.719430 11.124114 13.085753 11.529242 9.238644 44 H 5.985702 7.000297 8.945537 8.242405 6.075916 45 H 4.836256 5.447441 7.241308 6.598980 4.561283 46 H 5.816808 6.899218 8.475809 6.380810 4.040750 47 H 5.393068 7.007411 8.908362 7.555960 5.157799 48 H 6.714323 8.125887 9.936833 8.085839 5.700292 41 42 43 44 45 41 H 0.000000 42 H 4.287886 0.000000 43 H 4.950472 2.518483 0.000000 44 H 4.475625 5.984618 4.538837 0.000000 45 H 4.538462 7.176803 6.087562 1.771953 0.000000 46 H 3.518030 6.435909 6.082636 4.762068 4.411342 47 H 4.911949 6.909457 6.005981 4.906939 4.853040 48 H 3.564066 5.172192 4.573748 4.424146 4.756306 46 47 48 46 H 0.000000 47 H 1.775960 0.000000 48 H 1.774637 1.771159 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2319162 0.0729720 0.0655464 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.4769316660 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4344751985 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-13308.chk" B after Tr= -0.000001 -0.000013 -0.000001 Rot= 1.000000 0.000000 0.000000 0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 6.22D-15 for 3672. Iteration 1 A*A^-1 deviation from orthogonality is 2.60D-15 for 3670 3571. Iteration 1 A^-1*A deviation from unit magnitude is 6.00D-15 for 3672. Iteration 1 A^-1*A deviation from orthogonality is 2.48D-15 for 3670 3571. Error on total polarization charges = 0.01037 SCF Done: E(RwB97XD) = -1794.99735037 A.U. after 5 cycles NFock= 5 Conv=0.71D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000524 0.000000460 0.000002731 2 9 0.000002705 -0.000000321 0.000002150 3 9 -0.000001812 0.000000337 0.000000025 4 8 -0.000001260 -0.000002835 0.000010958 5 7 -0.000009770 -0.000005968 0.000002269 6 7 0.000004254 0.000002544 0.000000208 7 7 0.000001752 0.000002460 0.000005379 8 7 0.000004054 0.000001803 -0.000002296 9 7 0.000005455 -0.000006662 0.000002567 10 6 0.000007736 -0.000004372 -0.000003068 11 6 0.000007442 -0.000003979 -0.000004906 12 6 0.000006161 0.000001322 -0.000003838 13 6 0.000001705 0.000001933 -0.000001488 14 6 -0.000003603 -0.000000481 -0.000003303 15 6 -0.000002197 0.000002029 0.000003265 16 6 -0.000001207 0.000001816 -0.000004740 17 6 0.000000133 0.000004005 0.000004125 18 6 -0.000002461 -0.000003629 0.000005109 19 6 -0.000013409 0.000006754 -0.000008916 20 6 -0.000000766 0.000000174 0.000000970 21 6 0.000004270 0.000000042 -0.000003178 22 6 0.000002753 -0.000001981 -0.000000460 23 6 0.000002597 -0.000003278 -0.000003771 24 6 -0.000004177 -0.000001685 -0.000000321 25 6 0.000002477 -0.000001690 0.000003102 26 6 0.000002089 0.000004491 -0.000000573 27 6 -0.000002111 -0.000002778 0.000001632 28 6 0.000003381 -0.000001916 -0.000004303 29 6 -0.000001634 0.000002140 -0.000001246 30 6 -0.000003338 -0.000000476 0.000001913 31 6 -0.000003346 0.000003075 0.000002338 32 1 0.000000859 -0.000002189 -0.000000683 33 1 -0.000000945 0.000002321 -0.000001012 34 1 0.000001494 0.000001180 -0.000005334 35 1 -0.000000720 0.000001268 -0.000000738 36 1 -0.000000174 -0.000000475 0.000002724 37 1 0.000000478 -0.000001066 0.000001142 38 1 0.000000569 -0.000001421 -0.000000944 39 1 -0.000001236 -0.000002495 -0.000002083 40 1 -0.000000684 -0.000001567 -0.000001269 41 1 -0.000002395 0.000000174 -0.000001196 42 1 0.000000067 0.000001284 -0.000000664 43 1 -0.000000004 0.000002608 0.000001719 44 1 -0.000000536 0.000000940 0.000000575 45 1 0.000001115 -0.000001490 0.000001343 46 1 -0.000002580 0.000001255 -0.000000189 47 1 -0.000001523 0.000003440 0.000001670 48 1 -0.000001133 0.000002899 0.000002605 ------------------------------------------------------------------- Cartesian Forces: Max 0.000013409 RMS 0.000003270 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000009288 RMS 0.000002001 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= -3.14D-10 DEPred=-2.75D-09 R= 1.14D-01 Trust test= 1.14D-01 RLast= 6.08D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 0 -1 0 ITU= 0 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 ITU= 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 0 -1 -1 0 ITU= 0 0 -1 0 0 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 ITU= 0 -1 0 0 0 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 Eigenvalues --- 0.00019 0.00141 0.00237 0.00308 0.00389 Eigenvalues --- 0.00581 0.00801 0.00836 0.01214 0.01264 Eigenvalues --- 0.01374 0.01531 0.01583 0.01665 0.01682 Eigenvalues --- 0.01780 0.01816 0.01972 0.01978 0.02025 Eigenvalues --- 0.02132 0.02159 0.02181 0.02239 0.02299 Eigenvalues --- 0.02325 0.02362 0.02487 0.02652 0.02722 Eigenvalues --- 0.02897 0.03280 0.03523 0.03908 0.04066 Eigenvalues --- 0.04206 0.04598 0.04752 0.05005 0.05097 Eigenvalues --- 0.05406 0.05672 0.06053 0.06384 0.06867 Eigenvalues --- 0.06912 0.07398 0.08224 0.08664 0.08876 Eigenvalues --- 0.10464 0.11624 0.11998 0.12551 0.13594 Eigenvalues --- 0.13850 0.13885 0.14426 0.14468 0.15280 Eigenvalues --- 0.15362 0.15455 0.15818 0.15876 0.16077 Eigenvalues --- 0.16205 0.17157 0.17891 0.18744 0.19351 Eigenvalues --- 0.19555 0.20235 0.20969 0.21275 0.21567 Eigenvalues --- 0.21723 0.21864 0.22162 0.22649 0.23369 Eigenvalues --- 0.23510 0.24243 0.24398 0.25492 0.26484 Eigenvalues --- 0.26752 0.27306 0.28144 0.28749 0.29418 Eigenvalues --- 0.30226 0.30719 0.31474 0.32235 0.33060 Eigenvalues --- 0.33535 0.33739 0.33938 0.34478 0.34594 Eigenvalues --- 0.34788 0.34997 0.35193 0.35300 0.35450 Eigenvalues --- 0.35574 0.35751 0.35761 0.35851 0.36317 Eigenvalues --- 0.36500 0.36774 0.37072 0.37518 0.38218 Eigenvalues --- 0.39260 0.39584 0.41864 0.42584 0.43192 Eigenvalues --- 0.43793 0.44191 0.46124 0.46196 0.46680 Eigenvalues --- 0.47283 0.47713 0.48408 0.49414 0.50664 Eigenvalues --- 0.51316 0.52791 0.53328 0.54105 0.57566 Eigenvalues --- 0.60806 0.64346 1.24144 En-DIIS/RFO-DIIS IScMMF= 0 using points: 227 226 225 224 223 RFO step: Lambda=-1.80431973D-09. DidBck=T Rises=F RFO-DIIS coefs: 0.00690 0.00450 0.32314 0.45491 0.21055 Iteration 1 RMS(Cart)= 0.00010405 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27538 0.00000 0.00001 0.00000 0.00001 3.27539 R2 3.24657 0.00000 0.00001 0.00000 0.00001 3.24657 R3 2.55986 0.00000 -0.00001 0.00000 -0.00001 2.55986 R4 2.54147 0.00000 0.00000 0.00000 -0.00001 2.54146 R5 2.65406 0.00000 0.00000 0.00000 0.00000 2.65406 R6 1.84111 -0.00001 -0.00001 0.00000 -0.00001 1.84110 R7 2.55558 0.00000 0.00001 0.00000 0.00001 2.55558 R8 2.54012 0.00000 0.00001 0.00000 0.00001 2.54013 R9 2.73569 0.00000 -0.00001 0.00000 -0.00001 2.73568 R10 2.49454 0.00000 0.00000 0.00000 0.00000 2.49454 R11 2.56897 0.00000 0.00000 0.00000 0.00000 2.56897 R12 2.49730 0.00000 0.00000 0.00000 0.00000 2.49730 R13 2.46222 0.00000 0.00000 0.00000 0.00000 2.46222 R14 2.60715 0.00001 0.00001 0.00000 0.00001 2.60716 R15 2.19181 0.00001 0.00001 0.00000 0.00001 2.19181 R16 2.04249 0.00000 0.00000 0.00000 0.00000 2.04249 R17 2.04180 0.00000 0.00001 0.00000 0.00001 2.04180 R18 2.93580 0.00000 -0.00001 0.00000 -0.00001 2.93579 R19 2.06049 0.00000 0.00000 0.00000 0.00000 2.06050 R20 2.06039 0.00000 0.00000 0.00000 0.00000 2.06040 R21 2.95520 0.00000 0.00002 0.00000 0.00002 2.95522 R22 2.88413 0.00000 0.00000 0.00000 0.00000 2.88413 R23 2.90172 -0.00001 -0.00002 0.00000 -0.00002 2.90171 R24 2.84683 0.00000 0.00000 0.00000 0.00000 2.84683 R25 2.06379 0.00000 0.00000 0.00000 0.00000 2.06379 R26 2.06364 0.00000 0.00000 0.00000 0.00000 2.06364 R27 2.06424 0.00000 0.00000 0.00000 0.00000 2.06424 R28 2.06411 0.00000 0.00000 0.00000 0.00000 2.06410 R29 2.58135 0.00000 0.00000 0.00000 0.00000 2.58135 R30 2.04048 0.00000 0.00001 0.00000 0.00001 2.04049 R31 2.78674 0.00000 -0.00001 0.00000 -0.00001 2.78674 R32 2.71261 -0.00001 -0.00002 0.00000 -0.00002 2.71258 R33 2.64610 0.00000 -0.00001 0.00000 -0.00001 2.64609 R34 2.64535 0.00000 0.00000 0.00000 0.00000 2.64535 R35 2.61841 0.00000 -0.00001 0.00000 -0.00001 2.61841 R36 2.04921 0.00000 0.00000 0.00000 0.00000 2.04922 R37 2.64504 -0.00001 -0.00001 0.00000 -0.00001 2.64503 R38 2.04820 0.00000 0.00000 0.00000 0.00000 2.04820 R39 2.64400 0.00000 -0.00001 0.00000 -0.00001 2.64400 R40 2.61940 0.00000 -0.00001 0.00000 -0.00001 2.61939 R41 2.04843 0.00000 0.00000 0.00000 0.00000 2.04843 R42 2.04765 0.00000 0.00000 0.00000 0.00000 2.04765 R43 2.63381 0.00000 0.00000 0.00000 0.00000 2.63380 R44 2.63594 0.00000 0.00000 0.00000 0.00000 2.63595 R45 2.61784 0.00000 0.00001 0.00000 0.00001 2.61785 R46 2.04400 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61717 0.00000 0.00001 0.00000 0.00001 2.61717 R48 2.62746 0.00000 0.00001 0.00000 0.00001 2.62747 R49 2.04687 0.00000 0.00000 0.00000 0.00000 2.04688 R50 2.61597 0.00000 0.00000 0.00000 0.00000 2.61597 R51 2.04730 0.00000 0.00000 0.00000 0.00000 2.04730 A1 1.56332 0.00000 0.00001 0.00000 0.00001 1.56333 A2 1.86063 0.00000 0.00001 0.00000 0.00001 1.86064 A3 1.91281 0.00000 -0.00001 0.00000 -0.00001 1.91280 A4 2.11298 0.00000 0.00000 0.00000 0.00000 2.11298 A5 2.25552 0.00000 0.00002 0.00000 0.00002 2.25553 A6 1.78837 0.00000 0.00001 0.00000 0.00001 1.78838 A7 1.78571 0.00000 0.00000 0.00000 0.00000 1.78572 A8 1.95766 0.00000 0.00000 0.00000 0.00000 1.95767 A9 2.00894 0.00000 0.00000 0.00000 0.00000 2.00893 A10 2.12277 0.00000 0.00000 0.00000 0.00000 2.12277 A11 2.15146 0.00000 0.00001 0.00000 0.00001 2.15146 A12 1.92894 0.00000 0.00000 0.00000 0.00000 1.92894 A13 2.14437 0.00000 0.00000 0.00000 0.00000 2.14437 A14 2.20985 0.00000 0.00000 0.00000 0.00000 2.20985 A15 1.95448 0.00000 0.00001 0.00000 0.00001 1.95449 A16 1.90063 0.00000 0.00001 0.00000 0.00001 1.90065 A17 1.86028 0.00000 -0.00001 0.00000 -0.00001 1.86028 A18 1.93133 0.00000 0.00000 0.00000 0.00000 1.93133 A19 1.91790 0.00000 -0.00002 0.00000 -0.00002 1.91787 A20 1.89709 0.00000 0.00000 0.00000 0.00000 1.89709 A21 1.91355 0.00000 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2.09846 0.00000 0.00001 0.00000 0.00001 2.09847 A60 2.08789 0.00000 -0.00001 0.00000 -0.00001 2.08788 A61 2.09571 0.00000 0.00001 0.00000 0.00001 2.09572 A62 2.09958 0.00000 0.00000 0.00000 0.00000 2.09958 A63 2.10633 0.00000 0.00000 0.00000 0.00000 2.10633 A64 2.08526 0.00000 0.00000 0.00000 0.00000 2.08526 A65 2.09158 0.00000 0.00000 0.00000 0.00000 2.09158 A66 2.09922 0.00001 0.00002 0.00000 0.00002 2.09924 A67 2.13978 -0.00001 -0.00002 0.00000 -0.00002 2.13976 A68 2.04377 0.00000 0.00001 0.00000 0.00001 2.04377 A69 2.09303 0.00000 0.00000 0.00000 0.00000 2.09304 A70 2.08884 0.00000 0.00000 0.00000 0.00000 2.08884 A71 2.10130 0.00000 0.00000 0.00000 0.00000 2.10130 A72 2.06890 0.00000 0.00000 0.00000 0.00000 2.06891 A73 2.07603 0.00000 0.00000 0.00000 0.00000 2.07603 A74 2.13825 0.00000 -0.00001 0.00000 -0.00001 2.13824 A75 2.06201 0.00000 0.00000 0.00000 0.00000 2.06201 A76 2.10255 0.00000 -0.00001 0.00000 -0.00001 2.10255 A77 2.11862 0.00000 0.00000 0.00000 0.00000 2.11863 A78 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0.00000 0.00002 3.13861 D105 -0.02217 0.00000 0.00002 0.00000 0.00002 -0.02215 D106 3.10869 0.00000 0.00003 0.00000 0.00003 3.10871 D107 -3.13277 0.00000 -0.00003 0.00000 -0.00003 -3.13280 D108 -0.00192 0.00000 -0.00002 0.00000 -0.00002 -0.00194 D109 3.13920 0.00000 -0.00003 0.00000 -0.00003 3.13917 D110 -0.00041 0.00000 -0.00002 0.00000 -0.00002 -0.00043 D111 0.00237 0.00000 -0.00002 0.00000 -0.00002 0.00236 D112 -3.13724 0.00000 0.00000 0.00000 0.00000 -3.13725 D113 -3.14043 0.00000 0.00000 0.00000 0.00000 -3.14043 D114 0.00063 0.00000 0.00000 0.00000 0.00000 0.00062 D115 -0.00082 0.00000 -0.00001 0.00000 -0.00001 -0.00083 D116 3.14023 0.00000 -0.00002 0.00000 -0.00001 3.14022 D117 0.00066 0.00000 0.00002 0.00000 0.00002 0.00069 D118 3.14117 0.00000 -0.00001 0.00000 -0.00001 3.14116 D119 -3.14038 0.00000 0.00003 0.00000 0.00003 -3.14036 D120 0.00012 0.00000 0.00000 0.00000 0.00000 0.00012 D121 3.13176 0.00000 0.00000 0.00000 0.00000 3.13176 D122 0.00072 0.00000 -0.00001 0.00000 -0.00001 0.00072 D123 -0.00876 0.00000 0.00003 0.00000 0.00003 -0.00873 D124 -3.13980 0.00000 0.00002 0.00000 0.00002 -3.13978 Item Value Threshold Converged? Maximum Force 0.000009 0.000002 NO RMS Force 0.000002 0.000001 NO Maximum Displacement 0.000614 0.000006 NO RMS Displacement 0.000104 0.000004 NO Predicted change in Energy=-2.471325D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992902 7.927687 6.677246 2 9 0 -2.007033 10.812328 2.835646 3 9 0 2.412035 9.469462 -0.000111 4 8 0 1.072982 8.393439 4.471210 5 7 0 1.117251 11.169697 5.084436 6 7 0 2.151755 10.906550 5.914751 7 7 0 2.699665 12.550838 4.462373 8 7 0 -0.511384 7.358189 6.486227 9 7 0 3.789798 4.281873 11.978586 10 6 0 3.071509 11.759317 5.503191 11 6 0 1.464080 12.145303 4.227280 12 6 0 -0.104892 10.396147 5.145306 13 6 0 -0.064488 9.169025 4.193428 14 6 0 -1.365201 8.319447 4.372162 15 6 0 -1.373767 7.104243 3.433537 16 6 0 -1.499385 7.859310 5.800360 17 6 0 -2.209260 7.235661 8.040540 18 6 0 -0.890943 7.007106 7.765330 19 6 0 2.997857 4.744236 11.268430 20 6 0 0.109690 6.428979 8.681395 21 6 0 -0.108385 6.398462 10.064221 22 6 0 0.832835 5.843616 10.916359 23 6 0 2.017518 5.316170 10.389618 24 6 0 2.251283 5.348917 9.010531 25 6 0 1.300602 5.902592 8.167336 26 6 0 0.062452 9.652386 2.751350 27 6 0 1.187980 9.325468 1.997132 28 6 0 1.313256 9.799692 0.701563 29 6 0 0.352935 10.600273 0.105801 30 6 0 -0.775609 10.932576 0.846855 31 6 0 -0.899276 10.457742 2.141286 32 1 0 4.042582 11.816643 5.974295 33 1 0 0.794621 12.524697 3.468785 34 1 0 0.904676 7.946531 5.320413 35 1 0 -2.219801 8.957039 4.135847 36 1 0 -2.757776 7.022042 8.945758 37 1 0 -1.011557 6.825591 10.485838 38 1 0 0.658252 5.825463 11.985914 39 1 0 3.169997 4.940415 8.605429 40 1 0 1.475418 5.924259 7.098182 41 1 0 1.961294 8.705452 2.430142 42 1 0 0.485437 10.953810 -0.909430 43 1 0 -1.558940 11.555845 0.432542 44 1 0 -0.946217 11.045176 4.900691 45 1 0 -0.210297 10.061448 6.177610 46 1 0 -0.494595 6.482324 3.614666 47 1 0 -2.270376 6.502889 3.599941 48 1 0 -1.365041 7.426652 2.389963 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.904181 0.000000 3 F 8.727972 5.419683 0.000000 4 O 4.649186 4.244124 4.789947 0.000000 5 N 5.471839 3.865995 5.515422 2.843522 0.000000 6 N 5.993539 5.175450 6.092500 3.092457 1.352357 7 N 7.660582 5.274624 5.430596 4.464320 2.190559 8 N 2.553184 5.243547 7.421349 2.764462 4.375507 9 N 9.348860 12.642921 13.126251 8.980354 10.105143 10 C 7.268898 5.814136 5.997055 4.048238 2.083779 11 C 6.607216 3.970150 5.092109 3.780072 1.344178 12 C 4.096430 3.020907 5.802498 2.419221 1.447659 13 C 4.035577 2.884007 4.879466 1.404470 2.488592 14 C 2.848912 2.997880 5.891248 2.441315 3.846274 15 C 3.717702 3.808989 5.631739 2.953873 5.045647 16 C 1.733262 4.215158 7.178945 2.944317 4.279952 17 C 1.718012 6.318574 9.539303 4.985347 5.939770 18 C 2.539611 6.326702 8.790616 4.078008 5.342958 19 C 8.191612 11.531804 12.233190 7.951354 9.114000 20 C 3.986077 7.607040 9.482292 4.744754 6.035536 21 C 4.704314 8.679826 10.820089 6.054530 7.004650 22 C 6.078626 9.902065 11.610769 6.935360 7.903123 23 C 6.760624 10.171887 11.196069 6.737158 7.951052 24 C 6.292515 9.279619 9.909410 5.591328 7.112084 25 C 4.975495 7.966987 8.981371 4.462900 6.105758 26 C 5.265210 2.373887 3.622781 2.358821 2.976260 27 C 6.429388 3.622425 2.346918 2.646312 3.596892 28 C 7.599749 4.074808 1.344884 4.030572 4.596184 29 C 7.843547 3.614757 2.351562 4.944227 5.069047 30 C 6.923815 2.342254 3.608203 4.795879 4.647176 31 C 5.599945 1.354619 4.065348 3.685063 3.638048 32 H 8.069458 6.888948 6.622799 4.774528 3.125373 33 H 6.765505 3.344000 4.897318 4.260239 2.133177 34 H 4.127041 4.781727 5.735801 0.974268 3.238776 35 H 2.848853 2.275498 6.230780 3.357459 4.114801 36 H 2.453900 7.229340 10.618163 6.047894 6.865033 37 H 4.432349 8.683921 11.343110 6.555852 7.251084 38 H 6.777332 10.756393 12.649873 7.952188 8.740819 39 H 7.114984 9.724783 9.754080 5.780365 7.444133 40 H 4.914956 7.361379 7.989460 3.627642 5.630104 41 H 6.571672 4.511206 2.587084 2.247756 3.718896 42 H 8.877720 4.500890 2.596523 5.987653 6.030939 43 H 7.363159 2.555095 4.506531 5.765298 5.380635 44 H 4.130836 2.333230 6.146429 3.360555 2.075371 45 H 3.541957 3.867921 6.737307 2.709402 2.045881 46 H 4.208326 4.652234 5.517073 2.615975 5.170081 47 H 3.467261 4.384605 6.609531 3.938442 5.954732 48 H 4.613216 3.474708 4.914451 3.348167 5.237590 6 7 8 9 10 6 N 0.000000 7 N 2.261260 0.000000 8 N 4.473226 6.431985 0.000000 9 N 9.129053 11.227539 7.624296 0.000000 10 C 1.320054 1.359440 5.759636 9.917603 0.000000 11 C 2.203398 1.321513 5.649934 11.283848 2.088243 12 C 2.438239 3.602032 3.345518 9.962262 3.475031 13 C 3.300557 4.376018 2.955634 9.967370 4.273121 14 C 4.630513 5.868214 2.474327 10.036618 5.726807 15 C 5.748327 6.878717 3.182312 10.375261 6.761188 16 C 4.757055 6.436822 1.302951 8.885043 6.015932 17 C 6.083819 8.071676 2.305143 7.760269 7.401901 18 C 5.280939 7.384780 1.379648 6.862052 6.588005 19 C 8.206818 10.361195 6.482051 1.159859 9.080460 20 C 5.645616 7.873073 2.463316 5.387460 6.876471 21 C 6.530634 8.781662 3.726329 4.831208 7.723567 22 C 7.238020 9.493463 4.871030 3.508703 8.325237 23 C 7.162039 9.377526 5.079533 2.595296 8.154889 24 C 6.362471 8.529623 4.247542 3.509267 7.353056 25 C 5.553214 7.738431 2.868481 4.832023 6.673456 26 C 3.993146 4.275923 4.420626 11.308289 4.589794 27 C 4.333177 4.331931 5.187485 11.482018 4.665164 28 C 5.394955 4.861545 6.538545 12.796515 5.476058 29 C 6.088798 5.318982 7.208883 13.881543 6.153523 30 C 5.852667 5.269561 6.681959 13.747372 6.096334 31 C 4.873321 4.766642 5.351280 12.526022 5.363174 32 H 2.099296 2.151367 6.393629 9.637851 1.080837 33 H 3.231557 2.148742 6.124002 12.220144 3.147829 34 H 3.266520 5.015762 1.926264 8.129263 4.389295 35 H 5.106426 6.101079 3.316519 10.930737 6.141690 36 H 6.955566 8.969504 3.347920 7.718633 8.262785 37 H 6.896056 9.101305 4.065799 5.634874 8.114176 38 H 8.056489 10.295714 5.827852 3.491319 9.113734 39 H 6.623543 8.677826 4.887659 3.492279 7.492063 40 H 5.165380 7.235871 2.525475 5.645540 6.256149 41 H 4.125967 4.411592 4.937720 10.681023 4.472393 42 H 7.024834 6.025742 8.283591 14.884034 6.961201 43 H 6.651726 5.946870 7.440752 14.657107 6.869785 44 H 3.262662 3.968829 4.036939 10.875141 4.124940 45 H 2.522415 4.196068 2.737426 9.113482 3.756042 46 H 5.645116 6.910048 3.002214 9.651589 6.643062 47 H 6.656261 7.875455 3.486580 10.576404 7.732278 48 H 6.074675 6.861050 4.184830 11.331535 6.938815 11 12 13 14 15 11 C 0.000000 12 C 2.522695 0.000000 13 C 3.346026 1.553554 0.000000 14 C 4.760566 2.549276 1.563836 0.000000 15 C 5.839151 3.921330 2.560268 1.535517 0.000000 16 C 5.443018 2.968038 2.521213 1.506480 2.487520 17 C 7.220732 4.774874 4.810220 3.917146 4.683994 18 C 6.668208 4.355227 4.256220 3.668890 4.359700 19 C 10.329862 8.891782 8.888890 8.909373 9.277191 20 C 7.372236 5.318683 5.261182 4.931396 5.495147 21 C 8.340786 6.338550 6.491854 6.137533 6.787142 22 C 9.211596 7.410123 7.553896 7.334005 7.902589 23 C 9.215084 7.603526 7.587623 7.528097 7.942613 24 C 8.348056 6.779827 6.569666 6.589194 6.879319 25 C 7.383915 5.594650 5.322124 5.229822 5.568220 26 C 3.218317 2.512411 1.526217 2.538099 3.003520 27 C 3.605726 3.567754 2.533153 3.629266 3.682342 28 C 4.237371 4.702526 3.806446 4.778969 4.684998 29 C 4.539642 5.064374 4.351024 5.133809 5.126163 30 C 4.232516 4.383412 3.849072 4.427624 4.658847 31 C 3.575568 3.107890 2.562996 3.125091 3.625052 32 H 3.131892 4.461678 5.200903 6.636364 7.615708 33 H 1.080477 2.854921 3.538885 4.813007 5.838190 34 H 4.374649 2.655279 1.924543 2.488089 3.075882 35 H 4.872819 2.750069 2.166478 1.092112 2.154499 36 H 8.144686 5.732871 5.869240 4.953818 5.683909 37 H 8.578908 6.487849 6.781080 6.303468 7.067093 38 H 10.039230 8.262413 8.510265 8.263386 8.882992 39 H 8.601671 7.243090 6.914390 7.064448 7.216399 40 H 6.851539 5.129218 4.619244 4.608387 4.789555 41 H 3.912735 3.807846 2.725412 3.871177 3.833184 42 H 5.363132 6.108953 5.433878 6.185461 6.094026 43 H 4.887346 5.066488 4.698357 5.102196 5.371873 44 H 2.733733 1.090368 2.190344 2.807932 4.226853 45 H 3.309045 1.090315 2.180518 2.761886 4.198650 46 H 6.023374 4.220514 2.781784 2.169511 1.092032 47 H 6.795333 4.715393 3.510905 2.171532 1.092349 48 H 5.800459 4.242380 2.824852 2.173982 1.092277 16 17 18 19 20 16 C 0.000000 17 C 2.431310 0.000000 18 C 2.226558 1.365993 0.000000 19 C 7.734898 6.613663 5.702198 0.000000 20 C 3.596572 2.537511 1.474677 4.227602 0.000000 21 C 4.716935 3.034776 2.503547 3.719586 1.400249 22 C 5.972916 4.411629 3.775462 2.453550 2.420879 23 C 6.316444 5.202718 4.266768 1.435438 2.792164 24 C 5.538482 4.939346 3.764798 2.453796 2.421010 25 C 4.155869 3.756632 2.486851 3.720113 1.399861 26 C 3.866642 6.243138 5.748605 10.259005 6.749668 27 C 4.882222 7.240947 6.555062 10.498586 7.364220 28 C 6.137895 8.534808 7.909098 11.834448 8.745741 29 C 6.585740 8.991415 8.551402 12.879948 9.539375 30 C 5.874184 8.214113 7.955371 12.694244 9.079987 31 C 4.527781 6.848289 6.598244 11.451487 7.747385 32 H 6.812058 8.021241 7.118928 8.895968 7.198816 33 H 5.697766 7.609083 7.193416 11.234957 8.049733 34 H 2.453052 4.195358 3.175593 7.072129 3.772422 35 H 2.120050 4.267304 4.329116 9.790066 5.699089 36 H 3.489713 1.079779 2.208778 6.611393 2.940063 37 H 4.822889 2.753567 2.729223 4.584745 2.161136 38 H 6.859520 5.077132 4.648615 2.675367 3.403675 39 H 6.179926 5.875684 4.633380 2.675760 3.403979 40 H 3.778652 4.023017 2.686505 4.593609 2.150934 41 H 4.904144 7.143555 6.283619 9.740689 6.905718 42 H 7.650930 10.059224 9.629245 13.898609 10.611277 43 H 6.517775 8.773172 8.654885 13.585981 9.854575 44 H 3.356358 5.095717 4.951285 9.788036 6.059532 45 H 2.579434 3.930831 3.509008 8.030033 4.423365 46 H 2.771813 4.805825 4.202440 8.590592 5.102916 47 H 2.697433 4.501067 4.416733 9.468520 5.611716 48 H 3.440356 5.716485 5.412518 10.249752 6.538524 21 22 23 24 25 21 C 0.000000 22 C 1.385601 0.000000 23 C 2.407635 1.399689 0.000000 24 C 2.789237 2.426706 1.399143 0.000000 25 C 2.414395 2.789160 2.407571 1.386120 0.000000 26 C 8.005954 9.042544 8.998233 7.904947 6.702751 27 C 8.679047 9.581338 9.337903 8.132118 7.056925 28 C 10.062246 10.964643 10.698428 9.472499 8.421716 29 C 10.818418 11.820502 11.681160 10.510694 9.378413 30 C 10.293844 11.396471 11.419717 10.343353 9.121450 31 C 8.937347 10.064407 10.147829 9.122097 7.867791 32 H 7.957054 8.390681 8.114932 7.366069 6.877782 33 H 9.046875 10.005232 10.067585 9.182844 8.135396 34 H 5.091810 5.978464 5.818425 4.709345 3.526956 35 H 6.793380 8.061473 8.385730 7.534699 6.162450 36 H 2.942632 4.261977 5.272397 5.281498 4.281301 37 H 1.084398 2.133403 3.385692 3.873400 3.401978 38 H 2.146850 1.083862 2.157579 3.408482 3.872996 39 H 3.873211 3.408591 2.157019 1.083981 2.147638 40 H 3.395687 3.872711 3.390752 2.142444 1.083568 41 H 8.239232 9.026595 8.651223 7.392695 6.419341 42 H 11.896421 12.887361 12.720014 11.529903 10.419548 43 H 11.021432 12.176230 12.282833 11.252807 9.998164 44 H 6.996853 8.149204 8.469567 7.717652 6.493484 45 H 5.341685 6.429150 6.724718 6.024348 4.851588 46 H 6.461653 7.448809 7.319195 6.159531 4.928045 47 H 6.817040 7.974619 8.117516 7.145036 5.828666 48 H 7.844144 8.946290 8.938139 7.824750 6.542664 26 27 28 29 30 26 C 0.000000 27 C 1.393748 0.000000 28 C 2.405792 1.385308 0.000000 29 C 2.825208 2.428901 1.384948 0.000000 30 C 2.443018 2.785968 2.380734 1.390395 0.000000 31 C 1.394882 2.378962 2.720502 2.394065 1.384310 32 H 5.559930 5.492954 6.270487 7.037917 7.091346 33 H 3.049746 3.543383 3.918182 3.899764 3.446011 34 H 3.196774 3.609144 4.993487 5.876984 5.634940 35 H 2.758445 4.040150 4.998686 5.055735 4.099501 36 H 7.296786 8.316139 9.604967 10.031207 9.209425 37 H 8.304611 9.118414 10.487233 11.129027 10.480124 38 H 10.013865 10.597473 11.981657 12.807386 12.337634 39 H 8.132020 8.174758 9.462090 10.593088 10.567369 40 H 5.898335 6.137716 7.480775 8.486370 8.320424 41 H 2.146034 1.081634 2.145996 3.402900 3.867496 42 H 3.908188 3.404874 2.147690 1.083161 2.162227 43 H 3.410123 3.868862 3.377271 2.162207 1.083386 44 H 2.752624 3.992850 4.928400 4.987655 4.058987 45 H 3.461355 4.469144 5.690063 6.121637 5.430967 46 H 3.332403 3.678443 4.770683 5.476125 5.248285 47 H 4.010177 4.743013 5.666738 5.989936 5.425490 48 H 2.668751 3.205890 3.956676 4.270915 3.875580 31 32 33 34 35 31 C 0.000000 32 H 6.400042 0.000000 33 H 2.983931 4.162712 0.000000 34 H 4.434779 5.025115 4.939660 0.000000 35 H 2.823857 7.125635 4.718039 3.490942 0.000000 36 H 7.845948 8.835308 8.537914 5.235587 5.212377 37 H 9.101465 8.414805 9.218520 5.622284 6.806270 38 H 10.990933 9.137150 10.836966 6.999183 8.928243 39 H 9.422580 7.413959 9.463025 4.995973 8.072196 40 H 7.124777 6.524848 7.563186 2.752416 5.623862 41 H 3.367019 5.154832 4.126322 3.169553 4.522641 42 H 3.386795 7.796373 4.661765 6.930399 6.063021 43 H 2.135601 7.883914 3.961906 6.556511 4.572198 44 H 2.821631 5.160999 2.696267 3.633672 2.562678 45 H 4.113837 4.605326 3.796734 2.539847 3.070280 46 H 4.258939 7.389776 6.180099 2.647911 3.061402 47 H 4.432657 8.586442 6.758223 3.889098 2.512489 48 H 3.076733 7.833381 5.640750 3.742917 2.474027 36 37 38 39 40 36 H 0.000000 37 H 2.336604 0.000000 38 H 4.726901 2.457386 0.000000 39 H 6.291859 4.957340 4.303470 0.000000 40 H 4.747483 4.298099 4.956556 2.472113 0.000000 41 H 8.219291 8.790106 10.065041 7.332846 5.455429 42 H 11.095132 12.212097 13.878750 11.571531 9.507802 43 H 9.719436 11.124014 13.085627 11.529217 9.238660 44 H 5.985810 7.000216 8.945396 8.242354 6.075942 45 H 4.836350 5.447349 7.241156 6.598914 4.561295 46 H 5.816685 6.899137 8.475749 6.380786 4.040702 47 H 5.393036 7.007449 8.908441 7.556050 5.157856 48 H 6.714303 8.125849 9.936790 8.085788 5.700238 41 42 43 44 45 41 H 0.000000 42 H 4.287891 0.000000 43 H 4.950474 2.518494 0.000000 44 H 4.475661 5.984604 4.538785 0.000000 45 H 4.538508 7.176803 6.087518 1.771954 0.000000 46 H 3.518066 6.435999 6.082710 4.762083 4.411308 47 H 4.911899 6.909386 6.005907 4.906905 4.853004 48 H 3.563910 5.172147 4.573765 4.424125 4.756244 46 47 48 46 H 0.000000 47 H 1.775961 0.000000 48 H 1.774635 1.771162 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2319122 0.0729732 0.0655469 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.4768561437 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4343999343 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-13308.chk" B after Tr= 0.000112 -0.000027 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= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 6.77D-15 for 904. Iteration 1 A*A^-1 deviation from orthogonality is 2.19D-15 for 3666 3516. Iteration 1 A^-1*A deviation from unit magnitude is 6.77D-15 for 904. Iteration 1 A^-1*A deviation from orthogonality is 2.19D-15 for 3665 3515. Error on total polarization charges = 0.01037 SCF Done: E(RwB97XD) = -1794.99735037 A.U. after 5 cycles NFock= 5 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 0.000000008 0.000002099 0.000001224 2 9 0.000000548 0.000001737 0.000001139 3 9 -0.000001324 -0.000000546 -0.000000741 4 8 -0.000000063 -0.000000721 -0.000000243 5 7 0.000001085 -0.000000910 -0.000000130 6 7 0.000002043 -0.000000906 -0.000000250 7 7 0.000002832 -0.000001516 -0.000000356 8 7 -0.000000193 0.000000189 0.000000117 9 7 -0.000000110 -0.000002947 -0.000002043 10 6 0.000001785 -0.000001641 -0.000000759 11 6 0.000001794 -0.000000342 0.000000392 12 6 0.000000972 0.000000245 0.000000278 13 6 -0.000000135 0.000000998 0.000000457 14 6 -0.000000954 0.000000789 0.000000462 15 6 -0.000001824 0.000001341 0.000000456 16 6 -0.000000493 0.000001450 0.000000574 17 6 0.000000430 0.000001224 0.000000754 18 6 -0.000000188 0.000000337 0.000000672 19 6 -0.000000005 -0.000002832 -0.000001449 20 6 -0.000000167 -0.000000230 -0.000000241 21 6 0.000000536 -0.000000330 -0.000000344 22 6 0.000000356 -0.000001163 -0.000000359 23 6 -0.000000129 -0.000001490 -0.000001164 24 6 -0.000000362 -0.000001847 -0.000001249 25 6 -0.000000806 -0.000000970 -0.000000733 26 6 -0.000000410 0.000000550 0.000000272 27 6 -0.000000709 -0.000000079 -0.000000428 28 6 -0.000001225 -0.000000085 0.000000113 29 6 -0.000001067 0.000000723 0.000000221 30 6 -0.000000288 0.000001335 0.000000640 31 6 -0.000000311 0.000001522 0.000001076 32 1 0.000002142 -0.000002414 -0.000001060 33 1 0.000001562 0.000000121 0.000000248 34 1 -0.000000355 -0.000000232 -0.000000352 35 1 -0.000000290 0.000001740 0.000001091 36 1 0.000000520 0.000001488 0.000000854 37 1 0.000000966 0.000000109 0.000000325 38 1 0.000000937 -0.000001171 -0.000000557 39 1 -0.000000983 -0.000002182 -0.000001592 40 1 -0.000000937 -0.000000954 -0.000000867 41 1 -0.000001079 -0.000000612 -0.000000577 42 1 -0.000000967 0.000000847 0.000000278 43 1 -0.000000043 0.000001914 0.000001195 44 1 0.000001487 0.000000897 0.000000922 45 1 0.000001229 0.000000176 0.000000433 46 1 -0.000001958 0.000000803 -0.000000028 47 1 -0.000001983 0.000001929 0.000000786 48 1 -0.000001876 0.000001558 0.000000541 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002947 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 0.000000549 RMS 0.000000098 Search for a local minimum. Step number 228 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 DE= -2.29D-09 DEPred=-2.47D-09 R= 9.25D-01 Trust test= 9.25D-01 RLast= 4.62D-04 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 0 -1 ITU= 0 0 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 ITU= 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 0 -1 -1 ITU= 0 0 0 -1 0 0 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 ITU= -1 0 -1 0 0 0 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 Eigenvalues --- 0.00171 0.00280 0.00441 0.00617 0.00688 Eigenvalues --- 0.00813 0.00978 0.01154 0.01243 0.01432 Eigenvalues --- 0.01486 0.01671 0.01707 0.01830 0.01882 Eigenvalues --- 0.01972 0.02026 0.02080 0.02128 0.02155 Eigenvalues --- 0.02167 0.02247 0.02254 0.02276 0.02335 Eigenvalues --- 0.02465 0.02537 0.02660 0.02978 0.02998 Eigenvalues --- 0.03207 0.03527 0.04208 0.04342 0.04514 Eigenvalues --- 0.04826 0.04883 0.05099 0.05280 0.05482 Eigenvalues --- 0.05635 0.06065 0.06112 0.06641 0.06817 Eigenvalues --- 0.07285 0.08371 0.08557 0.09251 0.10062 Eigenvalues --- 0.11441 0.11631 0.12738 0.13379 0.13573 Eigenvalues --- 0.13831 0.14040 0.14580 0.14886 0.15357 Eigenvalues --- 0.15415 0.15693 0.15909 0.16013 0.16377 Eigenvalues --- 0.16427 0.18100 0.18443 0.19188 0.19661 Eigenvalues --- 0.20392 0.20644 0.21313 0.21472 0.21701 Eigenvalues --- 0.21957 0.22257 0.22413 0.22812 0.23400 Eigenvalues --- 0.23841 0.24954 0.25211 0.26540 0.27105 Eigenvalues --- 0.27994 0.28204 0.28846 0.29533 0.30787 Eigenvalues --- 0.31017 0.31718 0.32389 0.33182 0.33335 Eigenvalues --- 0.33873 0.34153 0.34484 0.34728 0.35024 Eigenvalues --- 0.35210 0.35334 0.35406 0.35528 0.35663 Eigenvalues --- 0.35683 0.35831 0.35903 0.36580 0.36919 Eigenvalues --- 0.37459 0.38052 0.38133 0.38844 0.39680 Eigenvalues --- 0.40697 0.41981 0.42347 0.43091 0.43885 Eigenvalues --- 0.45089 0.45617 0.46382 0.46710 0.47312 Eigenvalues --- 0.48252 0.48557 0.49279 0.49787 0.51126 Eigenvalues --- 0.51654 0.52943 0.53724 0.54578 0.57319 Eigenvalues --- 0.60478 0.65287 1.26051 En-DIIS/RFO-DIIS IScMMF= 0 using points: 228 227 226 225 224 RFO step: Lambda=-5.19303588D-12. DidBck=T Rises=F RFO-DIIS coefs: 0.26345 0.00891 0.00611 0.45094 0.27059 Iteration 1 RMS(Cart)= 0.00000428 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27539 0.00000 0.00000 0.00000 0.00000 3.27539 R2 3.24657 0.00000 0.00000 0.00000 0.00000 3.24657 R3 2.55986 0.00000 0.00000 0.00000 0.00000 2.55986 R4 2.54146 0.00000 0.00000 0.00000 0.00000 2.54146 R5 2.65406 0.00000 0.00000 0.00000 0.00000 2.65406 R6 1.84110 0.00000 0.00000 0.00000 0.00000 1.84110 R7 2.55558 0.00000 0.00000 0.00000 0.00000 2.55558 R8 2.54013 0.00000 0.00000 0.00000 0.00000 2.54013 R9 2.73568 0.00000 0.00000 0.00000 0.00000 2.73568 R10 2.49454 0.00000 0.00000 0.00000 0.00000 2.49454 R11 2.56897 0.00000 0.00000 0.00000 0.00000 2.56897 R12 2.49730 0.00000 0.00000 0.00000 0.00000 2.49730 R13 2.46222 0.00000 0.00000 0.00000 0.00000 2.46222 R14 2.60716 0.00000 0.00000 0.00000 0.00000 2.60716 R15 2.19181 0.00000 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0.00000 0.01590 D89 3.13798 0.00000 0.00000 0.00000 0.00000 3.13798 D90 0.00040 0.00000 0.00000 0.00000 0.00000 0.00040 D91 0.00603 0.00000 0.00000 0.00000 0.00000 0.00603 D92 -3.13154 0.00000 0.00000 0.00000 0.00000 -3.13155 D93 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D94 0.00317 0.00000 0.00000 0.00000 0.00000 0.00317 D95 -0.00402 0.00000 0.00000 0.00000 0.00000 -0.00402 D96 3.14074 0.00000 0.00000 0.00000 0.00000 3.14074 D97 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00001 D98 -3.13507 0.00000 0.00000 0.00000 0.00000 -3.13507 D99 3.13840 0.00000 0.00000 0.00000 0.00000 3.13841 D100 0.00335 0.00000 0.00000 0.00000 0.00000 0.00335 D101 -3.10965 0.00000 0.00000 0.00000 0.00000 -3.10965 D102 0.02720 0.00000 0.00000 0.00000 0.00000 0.02720 D103 0.00176 0.00000 0.00000 0.00000 0.00000 0.00176 D104 3.13861 0.00000 0.00000 0.00000 0.00000 3.13861 D105 -0.02215 0.00000 0.00000 0.00000 0.00000 -0.02215 D106 3.10871 0.00000 0.00000 0.00000 0.00000 3.10871 D107 -3.13280 0.00000 0.00000 0.00000 0.00000 -3.13280 D108 -0.00194 0.00000 0.00000 0.00000 0.00000 -0.00194 D109 3.13917 0.00000 0.00000 0.00000 0.00000 3.13917 D110 -0.00043 0.00000 0.00000 0.00000 0.00000 -0.00043 D111 0.00236 0.00000 0.00000 0.00000 0.00000 0.00235 D112 -3.13725 0.00000 0.00000 0.00000 0.00000 -3.13725 D113 -3.14043 0.00000 0.00000 0.00000 0.00000 -3.14042 D114 0.00062 0.00000 0.00000 0.00000 0.00000 0.00062 D115 -0.00083 0.00000 0.00000 0.00000 0.00000 -0.00083 D116 3.14022 0.00000 0.00000 0.00000 0.00000 3.14022 D117 0.00069 0.00000 0.00000 0.00000 0.00000 0.00069 D118 3.14116 0.00000 0.00000 0.00000 0.00000 3.14116 D119 -3.14036 0.00000 0.00000 0.00000 0.00000 -3.14035 D120 0.00012 0.00000 0.00000 0.00000 0.00000 0.00012 D121 3.13176 0.00000 0.00000 0.00000 0.00000 3.13176 D122 0.00072 0.00000 0.00000 0.00000 0.00000 0.00072 D123 -0.00873 0.00000 0.00000 0.00000 0.00000 -0.00873 D124 -3.13978 0.00000 0.00000 0.00000 0.00000 -3.13978 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000018 0.000006 NO RMS Displacement 0.000004 0.000004 NO Predicted change in Energy=-9.386211D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992901 7.927692 6.677247 2 9 0 -2.007030 10.812332 2.835648 3 9 0 2.412034 9.469456 -0.000109 4 8 0 1.072982 8.393439 4.471211 5 7 0 1.117249 11.169699 5.084438 6 7 0 2.151755 10.906552 5.914751 7 7 0 2.699664 12.550838 4.462368 8 7 0 -0.511385 7.358188 6.486226 9 7 0 3.789798 4.281877 11.978587 10 6 0 3.071509 11.759318 5.503186 11 6 0 1.464077 12.145304 4.227280 12 6 0 -0.104892 10.396147 5.145308 13 6 0 -0.064488 9.169026 4.193429 14 6 0 -1.365201 8.319447 4.372161 15 6 0 -1.373765 7.104244 3.433535 16 6 0 -1.499385 7.859311 5.800360 17 6 0 -2.209260 7.235664 8.040540 18 6 0 -0.890944 7.007105 7.765329 19 6 0 2.997857 4.744238 11.268429 20 6 0 0.109689 6.428979 8.681394 21 6 0 -0.108387 6.398458 10.064220 22 6 0 0.832833 5.843611 10.916359 23 6 0 2.017518 5.316170 10.389618 24 6 0 2.251285 5.348920 9.010530 25 6 0 1.300602 5.902593 8.167336 26 6 0 0.062451 9.652386 2.751351 27 6 0 1.187978 9.325463 1.997133 28 6 0 1.313255 9.799687 0.701565 29 6 0 0.352935 10.600270 0.105802 30 6 0 -0.775607 10.932577 0.846856 31 6 0 -0.899275 10.457743 2.141288 32 1 0 4.042584 11.816643 5.974287 33 1 0 0.794616 12.524699 3.468787 34 1 0 0.904676 7.946533 5.320414 35 1 0 -2.219801 8.957038 4.135846 36 1 0 -2.757775 7.022048 8.945759 37 1 0 -1.011560 6.825584 10.485837 38 1 0 0.658248 5.825454 11.985913 39 1 0 3.170000 4.940421 8.605429 40 1 0 1.475419 5.924261 7.098182 41 1 0 1.961292 8.705446 2.430143 42 1 0 0.485439 10.953808 -0.909428 43 1 0 -1.558935 11.555849 0.432544 44 1 0 -0.946219 11.045175 4.900696 45 1 0 -0.210295 10.061446 6.177612 46 1 0 -0.494586 6.482332 3.614656 47 1 0 -2.270368 6.502882 3.599947 48 1 0 -1.365051 7.426654 2.389962 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.904179 0.000000 3 F 8.727969 5.419683 0.000000 4 O 4.649185 4.244123 4.789945 0.000000 5 N 5.471835 3.865991 5.515425 2.843523 0.000000 6 N 5.993538 5.175447 6.092500 3.092458 1.352357 7 N 7.660579 5.274618 5.430594 4.464318 2.190560 8 N 2.553184 5.243547 7.421346 2.764462 4.375508 9 N 9.348860 12.642919 13.126247 8.980352 10.105142 10 C 7.268896 5.814129 5.997052 4.048237 2.083779 11 C 6.607211 3.970144 5.092112 3.780073 1.344178 12 C 4.096425 3.020905 5.802499 2.419222 1.447659 13 C 4.035575 2.884006 4.879466 1.404470 2.488592 14 C 2.848912 2.997881 5.891246 2.441316 3.846275 15 C 3.717705 3.808991 5.631733 2.953874 5.045647 16 C 1.733262 4.215157 7.178942 2.944317 4.279952 17 C 1.718012 6.318572 9.539299 4.985345 5.939767 18 C 2.539612 6.326702 8.790613 4.078008 5.342958 19 C 8.191613 11.531802 12.233186 7.951352 9.114000 20 C 3.986078 7.607039 9.482289 4.744753 6.035536 21 C 4.704314 8.679826 10.820087 6.054530 7.004652 22 C 6.078627 9.902065 11.610766 6.935361 7.903126 23 C 6.760625 10.171885 11.196064 6.737156 7.951051 24 C 6.292517 9.279617 9.909404 5.591326 7.112082 25 C 4.975496 7.966985 8.981367 4.462899 6.105757 26 C 5.265207 2.373886 3.622780 2.358821 2.976261 27 C 6.429385 3.622425 2.346917 2.646310 3.596896 28 C 7.599745 4.074808 1.344884 4.030570 4.596186 29 C 7.843544 3.614757 2.351563 4.944226 5.069047 30 C 6.923813 2.342254 3.608203 4.795878 4.647174 31 C 5.599942 1.354619 4.065349 3.685063 3.638046 32 H 8.069457 6.888942 6.622793 4.774525 3.125372 33 H 6.765499 3.343993 4.897325 4.260240 2.133177 34 H 4.127040 4.781726 5.735799 0.974269 3.238776 35 H 2.848851 2.275500 6.230778 3.357460 4.114802 36 H 2.453899 7.229338 10.618159 6.047892 6.865029 37 H 4.432349 8.683923 11.343109 6.555854 7.251088 38 H 6.777333 10.756394 12.649871 7.952189 8.740823 39 H 7.114986 9.724780 9.754074 5.780361 7.444129 40 H 4.914958 7.361377 7.989455 3.627640 5.630103 41 H 6.571668 4.511206 2.587085 2.247754 3.718901 42 H 8.877717 4.500890 2.596523 5.987652 6.030939 43 H 7.363158 2.555096 4.506531 5.765297 5.380631 44 H 4.130828 2.333229 6.146433 3.360555 2.075372 45 H 3.541954 3.867921 6.737307 2.709401 2.045881 46 H 4.208338 4.652230 5.517054 2.615968 5.170075 47 H 3.467263 4.384616 6.609528 3.938439 5.954732 48 H 4.613214 3.474707 4.914453 3.348175 5.237594 6 7 8 9 10 6 N 0.000000 7 N 2.261260 0.000000 8 N 4.473230 6.431987 0.000000 9 N 9.129053 11.227540 7.624296 0.000000 10 C 1.320054 1.359439 5.759639 9.917605 0.000000 11 C 2.203398 1.321514 5.649935 11.283848 2.088243 12 C 2.438240 3.602033 3.345518 9.962259 3.475031 13 C 3.300557 4.376016 2.955634 9.967369 4.273120 14 C 4.630516 5.868214 2.474326 10.036618 5.726807 15 C 5.748328 6.878715 3.182312 10.375261 6.761186 16 C 4.757057 6.436821 1.302951 8.885043 6.015932 17 C 6.083819 8.071674 2.305143 7.760269 7.401901 18 C 5.280942 7.384782 1.379648 6.862052 6.588009 19 C 8.206819 10.361197 6.482051 1.159859 9.080463 20 C 5.645619 7.873076 2.463316 5.387460 6.876475 21 C 6.530639 8.781667 3.726329 4.831207 7.723574 22 C 7.238025 9.493469 4.871031 3.508701 8.325245 23 C 7.162041 9.377529 5.079533 2.595296 8.154893 24 C 6.362471 8.529623 4.247542 3.509268 7.353057 25 C 5.553215 7.738431 2.868481 4.832024 6.673457 26 C 3.993147 4.275920 4.420625 11.308287 4.589792 27 C 4.333179 4.331930 5.187482 11.482015 4.665163 28 C 5.394955 4.861543 6.538542 12.796512 5.476055 29 C 6.088797 5.318978 7.208881 13.881540 6.153519 30 C 5.852664 5.269554 6.681958 13.747370 6.096327 31 C 4.873319 4.766636 5.351279 12.526020 5.363169 32 H 2.099295 2.151366 6.393632 9.637853 1.080837 33 H 3.231558 2.148742 6.124003 12.220144 3.147829 34 H 3.266520 5.015760 1.926264 8.129262 4.389294 35 H 5.106429 6.101078 3.316519 10.930737 6.141690 36 H 6.955564 8.969502 3.347919 7.718634 8.262784 37 H 6.896064 9.101313 4.065800 5.634873 8.114185 38 H 8.056496 10.295723 5.827853 3.491316 9.113744 39 H 6.623541 8.677824 4.887659 3.492281 7.492060 40 H 5.165381 7.235870 2.525475 5.645541 6.256149 41 H 4.125970 4.411595 4.937716 10.681019 4.472393 42 H 7.024832 6.025736 8.283589 14.884031 6.961194 43 H 6.651722 5.946860 7.440752 14.657105 6.869776 44 H 3.262663 3.968831 4.036937 10.875137 4.124941 45 H 2.522416 4.196069 2.737426 9.113478 3.756043 46 H 5.645111 6.910038 3.002219 9.651595 6.643054 47 H 6.656260 7.875453 3.486571 10.576393 7.732276 48 H 6.074681 6.861052 4.184831 11.331541 6.938818 11 12 13 14 15 11 C 0.000000 12 C 2.522696 0.000000 13 C 3.346026 1.553554 0.000000 14 C 4.760566 2.549277 1.563836 0.000000 15 C 5.839150 3.921330 2.560268 1.535517 0.000000 16 C 5.443017 2.968036 2.521212 1.506480 2.487522 17 C 7.220729 4.774870 4.810218 3.917145 4.683995 18 C 6.668209 4.355226 4.256220 3.668889 4.359701 19 C 10.329862 8.891780 8.888889 8.909372 9.277191 20 C 7.372237 5.318682 5.261182 4.931395 5.495147 21 C 8.340788 6.338551 6.491854 6.137533 6.787142 22 C 9.211600 7.410124 7.553897 7.334005 7.902589 23 C 9.215084 7.603524 7.587622 7.528097 7.942612 24 C 8.348055 6.779824 6.569664 6.589193 6.879319 25 C 7.383915 5.594648 5.322123 5.229822 5.568220 26 C 3.218317 2.512412 1.526217 2.538098 3.003518 27 C 3.605731 3.567757 2.533153 3.629264 3.682336 28 C 4.237374 4.702527 3.806445 4.778966 4.684993 29 C 4.539643 5.064375 4.351023 5.133806 5.126159 30 C 4.232512 4.383412 3.849072 4.427623 4.658845 31 C 3.575565 3.107889 2.562995 3.125091 3.625052 32 H 3.131892 4.461678 5.200900 6.636363 7.615705 33 H 1.080477 2.854921 3.538885 4.813007 5.838189 34 H 4.374649 2.655278 1.924543 2.488090 3.075883 35 H 4.872819 2.750070 2.166479 1.092112 2.154499 36 H 8.144681 5.732866 5.869238 4.953817 5.683911 37 H 8.578912 6.487851 6.781082 6.303469 7.067093 38 H 10.039236 8.262415 8.510266 8.263387 8.882992 39 H 8.601668 7.243086 6.914388 7.064448 7.216399 40 H 6.851538 5.129216 4.619242 4.608386 4.789555 41 H 3.912741 3.807848 2.725411 3.871173 3.833178 42 H 5.363131 6.108953 5.433877 6.185460 6.094023 43 H 4.887339 5.066487 4.698356 5.102197 5.371874 44 H 2.733734 1.090368 2.190344 2.807933 4.226854 45 H 3.309045 1.090314 2.180517 2.761887 4.198650 46 H 6.023365 4.220510 2.781778 2.169510 1.092032 47 H 6.795333 4.715393 3.510905 2.171532 1.092348 48 H 5.800462 4.242383 2.824857 2.173981 1.092277 16 17 18 19 20 16 C 0.000000 17 C 2.431309 0.000000 18 C 2.226558 1.365993 0.000000 19 C 7.734899 6.613664 5.702198 0.000000 20 C 3.596572 2.537511 1.474677 4.227602 0.000000 21 C 4.716935 3.034776 2.503547 3.719586 1.400249 22 C 5.972917 4.411630 3.775462 2.453549 2.420880 23 C 6.316444 5.202718 4.266767 1.435438 2.792164 24 C 5.538482 4.939347 3.764799 2.453797 2.421010 25 C 4.155869 3.756633 2.486852 3.720114 1.399861 26 C 3.866640 6.243135 5.748604 10.259003 6.749666 27 C 4.882219 7.240943 6.555059 10.498583 7.364217 28 C 6.137892 8.534804 7.909095 11.834445 8.745738 29 C 6.585737 8.991412 8.551400 12.879945 9.539373 30 C 5.874182 8.214110 7.955370 12.694242 9.079986 31 C 4.527780 6.848287 6.598243 11.451485 7.747383 32 H 6.812059 8.021242 7.118931 8.895972 7.198820 33 H 5.697764 7.609079 7.193416 11.234958 8.049733 34 H 2.453052 4.195356 3.175592 7.072127 3.772421 35 H 2.120050 4.267303 4.329116 9.790066 5.699089 36 H 3.489712 1.079779 2.208777 6.611394 2.940063 37 H 4.822890 2.753567 2.729224 4.584744 2.161136 38 H 6.859521 5.077132 4.648615 2.675366 3.403675 39 H 6.179926 5.875686 4.633381 2.675760 3.403980 40 H 3.778653 4.023018 2.686506 4.593609 2.150935 41 H 4.904140 7.143550 6.283616 9.740685 6.905713 42 H 7.650928 10.059221 9.629243 13.898605 10.611274 43 H 6.517775 8.773171 8.654884 13.585979 9.854575 44 H 3.356355 5.095710 4.951281 9.788033 6.059529 45 H 2.579432 3.930827 3.509006 8.030029 4.423362 46 H 2.771821 4.805836 4.202449 8.590598 5.102924 47 H 2.697430 4.501063 4.416726 9.468509 5.611706 48 H 3.440356 5.716485 5.412520 10.249756 6.538527 21 22 23 24 25 21 C 0.000000 22 C 1.385601 0.000000 23 C 2.407634 1.399689 0.000000 24 C 2.789237 2.426707 1.399143 0.000000 25 C 2.414395 2.789160 2.407571 1.386120 0.000000 26 C 8.005953 9.042544 8.998231 7.904944 6.702749 27 C 8.679045 9.581337 9.337900 8.132114 7.056921 28 C 10.062243 10.964641 10.698424 9.472494 8.421712 29 C 10.818417 11.820501 11.681157 10.510690 9.378410 30 C 10.293844 11.396470 11.419714 10.343350 9.121447 31 C 8.937346 10.064407 10.147827 9.122094 7.867789 32 H 7.957062 8.390690 8.114936 7.366069 6.877783 33 H 9.046877 10.005235 10.067586 9.182844 8.135396 34 H 5.091810 5.978464 5.818423 4.709342 3.526954 35 H 6.793381 8.061474 8.385729 7.534698 6.162449 36 H 2.942632 4.261977 5.272398 5.281500 4.281303 37 H 1.084398 2.133402 3.385691 3.873400 3.401978 38 H 2.146850 1.083862 2.157578 3.408482 3.872996 39 H 3.873211 3.408591 2.157019 1.083981 2.147638 40 H 3.395687 3.872712 3.390752 2.142444 1.083569 41 H 8.239229 9.026592 8.651219 7.392690 6.419336 42 H 11.896420 12.887359 12.720011 11.529899 10.419544 43 H 11.021432 12.176231 12.282831 11.252804 9.998163 44 H 6.996851 8.149202 8.469563 7.717649 6.493480 45 H 5.341684 6.429150 6.724715 6.024343 4.851584 46 H 6.461661 7.448816 7.319201 6.159537 4.928051 47 H 6.817030 7.974608 8.117505 7.145026 5.828655 48 H 7.844146 8.946293 8.938143 7.824755 6.542669 26 27 28 29 30 26 C 0.000000 27 C 1.393748 0.000000 28 C 2.405791 1.385308 0.000000 29 C 2.825208 2.428902 1.384949 0.000000 30 C 2.443017 2.785968 2.380735 1.390394 0.000000 31 C 1.394882 2.378963 2.720502 2.394065 1.384310 32 H 5.559926 5.492950 6.270482 7.037911 7.091338 33 H 3.049748 3.543389 3.918188 3.899766 3.446008 34 H 3.196774 3.609143 4.993485 5.876983 5.634939 35 H 2.758444 4.040148 4.998683 5.055733 4.099501 36 H 7.296783 8.316135 9.604963 10.031203 9.209422 37 H 8.304612 9.118414 10.487232 11.129027 10.480125 38 H 10.013866 10.597472 11.981656 12.807386 12.337635 39 H 8.132017 8.174753 9.462084 10.593083 10.567365 40 H 5.898332 6.137711 7.480770 8.486366 8.320422 41 H 2.146034 1.081635 2.145996 3.402901 3.867496 42 H 3.908187 3.404873 2.147690 1.083161 2.162226 43 H 3.410122 3.868862 3.377270 2.162207 1.083386 44 H 2.752628 3.992854 4.928404 4.987660 4.058990 45 H 3.461356 4.469144 5.690063 6.121637 5.430967 46 H 3.332391 3.678424 4.770664 5.476109 5.248273 47 H 4.010179 4.743009 5.666736 5.989938 5.425497 48 H 2.668754 3.205893 3.956677 4.270914 3.875580 31 32 33 34 35 31 C 0.000000 32 H 6.400036 0.000000 33 H 2.983928 4.162711 0.000000 34 H 4.434779 5.025113 4.939660 0.000000 35 H 2.823857 7.125634 4.718038 3.490943 0.000000 36 H 7.845945 8.835308 8.537908 5.235585 5.212376 37 H 9.101467 8.414816 9.218524 5.622284 6.806272 38 H 10.990934 9.137162 10.836970 6.999184 8.928244 39 H 9.422577 7.413956 9.463023 4.995971 8.072196 40 H 7.124775 6.524847 7.563185 2.752414 5.623862 41 H 3.367020 5.154830 4.126330 3.169551 4.522639 42 H 3.386795 7.796364 4.661766 6.930397 6.063020 43 H 2.135601 7.883904 3.961899 6.556510 4.572200 44 H 2.821633 5.160999 2.696268 3.633670 2.562678 45 H 4.113838 4.605327 3.796735 2.539843 3.070283 46 H 4.258929 7.389766 6.180091 2.647911 3.061401 47 H 4.432663 8.586437 6.758225 3.889093 2.512494 48 H 3.076733 7.833383 5.640752 3.742925 2.474022 36 37 38 39 40 36 H 0.000000 37 H 2.336602 0.000000 38 H 4.726901 2.457386 0.000000 39 H 6.291861 4.957340 4.303470 0.000000 40 H 4.747485 4.298099 4.956556 2.472113 0.000000 41 H 8.219287 8.790104 10.065039 7.332840 5.455423 42 H 11.095129 12.212097 13.878750 11.571525 9.507798 43 H 9.719434 11.124016 13.085628 11.529214 9.238658 44 H 5.985802 7.000216 8.945396 8.242350 6.075939 45 H 4.836345 5.447351 7.241157 6.598908 4.561291 46 H 5.816698 6.899146 8.475757 6.380791 4.040707 47 H 5.393033 7.007441 8.908431 7.556040 5.157846 48 H 6.714303 8.125850 9.936793 8.085794 5.700244 41 42 43 44 45 41 H 0.000000 42 H 4.287891 0.000000 43 H 4.950474 2.518493 0.000000 44 H 4.475665 5.984608 4.538787 0.000000 45 H 4.538507 7.176803 6.087518 1.771954 0.000000 46 H 3.518046 6.435984 6.082701 4.762080 4.411306 47 H 4.911891 6.909390 6.005918 4.906907 4.853003 48 H 3.563914 5.172147 4.573765 4.424126 4.756246 46 47 48 46 H 0.000000 47 H 1.775962 0.000000 48 H 1.774635 1.771162 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2319122 0.0729732 0.0655470 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.4770912574 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4346350346 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-13308.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= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 5.88D-15 for 3647. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 3670 3580. Iteration 1 A^-1*A deviation from unit magnitude is 5.55D-15 for 913. Iteration 1 A^-1*A deviation from orthogonality is 1.84D-15 for 2802 2683. Error on total polarization charges = 0.01037 SCF Done: E(RwB97XD) = -1794.99735037 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 0.000000070 0.000001911 0.000001349 2 9 0.000000384 0.000001828 0.000001204 3 9 -0.000001673 -0.000000524 -0.000000655 4 8 -0.000000529 -0.000000515 0.000000064 5 7 0.000001324 -0.000000377 -0.000000204 6 7 0.000001807 -0.000001169 -0.000000523 7 7 0.000001989 -0.000001378 -0.000000324 8 7 -0.000000172 0.000000254 0.000000308 9 7 -0.000000094 -0.000003028 -0.000002098 10 6 0.000002116 -0.000001819 -0.000000416 11 6 0.000001918 -0.000000541 -0.000000097 12 6 0.000001047 0.000000134 0.000000416 13 6 -0.000000016 0.000000475 0.000000200 14 6 -0.000000692 0.000001284 0.000000582 15 6 -0.000001686 0.000001387 0.000000417 16 6 -0.000000406 0.000001114 0.000000494 17 6 0.000000165 0.000001172 0.000000958 18 6 -0.000000056 0.000000636 0.000000258 19 6 0.000000055 -0.000002741 -0.000001319 20 6 -0.000000068 -0.000000512 -0.000000200 21 6 0.000000436 -0.000000399 -0.000000101 22 6 0.000000299 -0.000000839 -0.000000681 23 6 0.000000071 -0.000001792 -0.000001283 24 6 -0.000000715 -0.000001729 -0.000001134 25 6 -0.000000655 -0.000000902 -0.000000836 26 6 -0.000000159 0.000000575 0.000000519 27 6 -0.000000821 -0.000000046 -0.000000227 28 6 -0.000000934 0.000000013 -0.000000346 29 6 -0.000000622 0.000000832 0.000000240 30 6 -0.000000434 0.000001310 0.000000639 31 6 -0.000000171 0.000001496 0.000000888 32 1 0.000002298 -0.000002347 -0.000000965 33 1 0.000001740 -0.000000017 0.000000444 34 1 -0.000000264 -0.000000255 -0.000000525 35 1 -0.000000305 0.000001763 0.000001097 36 1 0.000000459 0.000001436 0.000000892 37 1 0.000000995 0.000000142 0.000000273 38 1 0.000000910 -0.000001084 -0.000000435 39 1 -0.000000979 -0.000002262 -0.000001643 40 1 -0.000001017 -0.000000921 -0.000000766 41 1 -0.000001150 -0.000000530 -0.000000649 42 1 -0.000001016 0.000000764 0.000000312 43 1 -0.000000172 0.000001890 0.000001144 44 1 0.000001510 0.000000924 0.000000876 45 1 0.000001179 0.000000231 0.000000456 46 1 -0.000002020 0.000000763 0.000000053 47 1 -0.000002065 0.000001912 0.000000721 48 1 -0.000001881 0.000001482 0.000000622 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003028 RMS 0.000001083 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000000296 RMS 0.000000080 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= 5.37D-11 DEPred=-9.39D-12 R=-5.72D+00 Trust test=-5.72D+00 RLast= 4.37D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 0 ITU= -1 0 0 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 ITU= 0 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 0 -1 ITU= -1 0 0 0 -1 0 0 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 ITU= 0 -1 0 -1 0 0 0 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 Eigenvalues --- 0.00002 0.00013 0.00191 0.00354 0.00382 Eigenvalues --- 0.00604 0.00725 0.00792 0.01051 0.01125 Eigenvalues --- 0.01215 0.01451 0.01556 0.01685 0.01785 Eigenvalues --- 0.01897 0.01906 0.01945 0.02004 0.02121 Eigenvalues --- 0.02156 0.02186 0.02212 0.02226 0.02269 Eigenvalues --- 0.02350 0.02477 0.02596 0.02735 0.02932 Eigenvalues --- 0.03262 0.03319 0.03494 0.03762 0.04185 Eigenvalues --- 0.04328 0.04557 0.04817 0.05033 0.05308 Eigenvalues --- 0.05420 0.05574 0.05626 0.06282 0.06606 Eigenvalues --- 0.06808 0.07857 0.08399 0.09021 0.09476 Eigenvalues --- 0.11068 0.11456 0.12192 0.12601 0.12861 Eigenvalues --- 0.13462 0.13695 0.14049 0.14460 0.15093 Eigenvalues --- 0.15226 0.15466 0.15675 0.15890 0.15974 Eigenvalues --- 0.16309 0.16671 0.17167 0.18299 0.18704 Eigenvalues --- 0.19759 0.20138 0.20662 0.21111 0.21365 Eigenvalues --- 0.21632 0.21914 0.22316 0.22521 0.23104 Eigenvalues --- 0.23816 0.23989 0.24592 0.25271 0.25792 Eigenvalues --- 0.26263 0.27233 0.28866 0.28944 0.29584 Eigenvalues --- 0.29723 0.30931 0.31510 0.32336 0.32394 Eigenvalues --- 0.33012 0.33525 0.33998 0.34188 0.34520 Eigenvalues --- 0.34654 0.35006 0.35099 0.35375 0.35488 Eigenvalues --- 0.35613 0.35634 0.35838 0.36404 0.36510 Eigenvalues --- 0.36613 0.36698 0.37363 0.37929 0.39197 Eigenvalues --- 0.39708 0.40596 0.41650 0.41996 0.43192 Eigenvalues --- 0.44076 0.45340 0.45955 0.46526 0.46959 Eigenvalues --- 0.47240 0.48473 0.48715 0.49176 0.49889 Eigenvalues --- 0.52192 0.53517 0.54124 0.54546 0.57222 Eigenvalues --- 0.59600 0.66571 1.23274 Eigenvalue 1 is 1.75D-05 Eigenvector: D65 D63 D67 D16 D15 1 0.28319 0.25949 0.25018 -0.24740 -0.23667 D66 D64 D68 D14 D36 1 0.23395 0.21025 0.20093 -0.17488 0.16937 En-DIIS/RFO-DIIS IScMMF= 0 using points: 229 228 227 226 225 RFO step: Lambda=-3.96802962D-12. DidBck=T Rises=F RFO-DIIS coefs: 0.00370 0.12597 0.01560 0.01056 0.84416 Iteration 1 RMS(Cart)= 0.00014833 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 3.27539 0.00000 0.00000 0.00000 0.00000 3.27539 R2 3.24657 0.00000 0.00000 0.00001 0.00001 3.24658 R3 2.55986 0.00000 0.00000 0.00000 0.00000 2.55986 R4 2.54146 0.00000 0.00000 0.00001 0.00000 2.54147 R5 2.65406 0.00000 0.00000 0.00001 0.00001 2.65407 R6 1.84110 0.00000 0.00000 0.00001 0.00001 1.84111 R7 2.55558 0.00000 0.00000 0.00000 0.00000 2.55558 R8 2.54013 0.00000 0.00000 0.00000 0.00000 2.54013 R9 2.73568 0.00000 0.00000 -0.00001 -0.00001 2.73567 R10 2.49454 0.00000 0.00000 0.00000 0.00000 2.49454 R11 2.56897 0.00000 0.00000 0.00000 0.00000 2.56896 R12 2.49730 0.00000 0.00000 0.00001 0.00001 2.49731 R13 2.46222 0.00000 0.00000 0.00000 0.00000 2.46222 R14 2.60716 0.00000 0.00000 -0.00001 -0.00001 2.60715 R15 2.19181 0.00000 0.00000 0.00000 0.00000 2.19181 R16 2.04249 0.00000 0.00000 0.00000 0.00000 2.04248 R17 2.04181 0.00000 0.00000 0.00000 0.00000 2.04181 R18 2.93579 0.00000 0.00000 0.00000 0.00000 2.93579 R19 2.06050 0.00000 0.00000 0.00000 0.00000 2.06050 R20 2.06040 0.00000 0.00000 0.00000 0.00000 2.06039 R21 2.95522 0.00000 0.00000 0.00001 0.00001 2.95523 R22 2.88413 0.00000 0.00000 -0.00001 -0.00001 2.88413 R23 2.90171 0.00000 0.00000 -0.00001 -0.00001 2.90170 R24 2.84683 0.00000 0.00000 0.00000 0.00000 2.84684 R25 2.06379 0.00000 0.00000 0.00000 0.00000 2.06379 R26 2.06364 0.00000 0.00000 0.00001 0.00001 2.06365 R27 2.06424 0.00000 0.00000 0.00000 0.00000 2.06423 R28 2.06410 0.00000 0.00000 0.00000 0.00000 2.06410 R29 2.58135 0.00000 0.00000 0.00000 0.00000 2.58135 R30 2.04049 0.00000 0.00000 0.00000 0.00000 2.04049 R31 2.78674 0.00000 0.00000 0.00000 0.00000 2.78674 R32 2.71258 0.00000 0.00000 0.00001 0.00001 2.71260 R33 2.64609 0.00000 0.00000 0.00000 0.00000 2.64608 R34 2.64535 0.00000 0.00000 0.00000 0.00000 2.64535 R35 2.61841 0.00000 0.00000 0.00000 0.00000 2.61841 R36 2.04922 0.00000 0.00000 0.00000 0.00000 2.04921 R37 2.64503 0.00000 0.00000 0.00000 0.00000 2.64503 R38 2.04820 0.00000 0.00000 0.00000 0.00000 2.04820 R39 2.64400 0.00000 0.00000 0.00000 0.00000 2.64400 R40 2.61939 0.00000 0.00000 0.00001 0.00001 2.61939 R41 2.04843 0.00000 0.00000 0.00000 0.00000 2.04843 R42 2.04765 0.00000 0.00000 0.00000 0.00000 2.04765 R43 2.63380 0.00000 0.00000 0.00000 0.00000 2.63380 R44 2.63594 0.00000 0.00000 0.00000 0.00000 2.63595 R45 2.61785 0.00000 0.00000 -0.00001 -0.00001 2.61785 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61717 0.00000 0.00000 -0.00001 -0.00001 2.61717 R48 2.62746 0.00000 0.00000 0.00000 0.00000 2.62746 R49 2.04688 0.00000 0.00000 0.00000 0.00000 2.04688 R50 2.61597 0.00000 0.00000 0.00000 0.00000 2.61596 R51 2.04730 0.00000 0.00000 0.00000 0.00000 2.04730 A1 1.56332 0.00000 0.00000 0.00000 0.00000 1.56332 A2 1.86063 0.00000 0.00000 0.00002 0.00002 1.86065 A3 1.91280 0.00000 0.00000 0.00001 0.00001 1.91281 A4 2.11298 0.00000 0.00000 -0.00001 -0.00001 2.11297 A5 2.25553 0.00000 0.00000 0.00000 0.00000 2.25553 A6 1.78838 0.00000 0.00000 -0.00001 -0.00001 1.78837 A7 1.78572 0.00000 0.00000 0.00000 0.00000 1.78572 A8 1.95767 0.00000 0.00000 0.00001 0.00001 1.95767 A9 2.00894 0.00000 0.00000 0.00000 0.00000 2.00894 A10 2.12277 0.00000 0.00000 0.00000 0.00000 2.12276 A11 2.15146 0.00000 0.00000 0.00000 0.00000 2.15146 A12 1.92894 0.00000 0.00000 -0.00001 -0.00001 1.92892 A13 2.14437 0.00000 0.00000 0.00000 0.00000 2.14437 A14 2.20985 0.00000 0.00000 0.00001 0.00001 2.20986 A15 1.95449 0.00000 0.00000 -0.00001 -0.00001 1.95448 A16 1.90065 0.00000 0.00000 0.00001 0.00001 1.90066 A17 1.86028 0.00000 0.00000 -0.00001 0.00000 1.86027 A18 1.93133 0.00000 0.00000 -0.00001 -0.00001 1.93133 A19 1.91787 0.00000 0.00000 0.00002 0.00002 1.91789 A20 1.89709 0.00000 0.00000 -0.00001 -0.00001 1.89709 A21 1.91354 0.00000 0.00000 0.00000 0.00000 1.91354 A22 1.92945 0.00000 0.00000 0.00000 0.00000 1.92945 A23 1.86964 0.00000 0.00000 -0.00001 -0.00001 1.86962 A24 1.91501 0.00000 0.00000 0.00000 0.00000 1.91501 A25 1.90809 0.00000 0.00000 -0.00001 -0.00001 1.90808 A26 1.92754 0.00000 0.00000 0.00002 0.00002 1.92756 A27 1.94412 0.00000 0.00000 -0.00001 -0.00001 1.94411 A28 1.92663 0.00000 0.00000 -0.00002 -0.00002 1.92661 A29 1.88490 0.00000 0.00000 0.00000 0.00000 1.88489 A30 1.91484 0.00000 0.00000 0.00001 0.00001 1.91485 A31 1.90223 0.00000 0.00000 0.00001 0.00001 1.90223 A32 1.88995 0.00000 0.00000 0.00002 0.00002 1.88996 A33 1.92285 0.00000 0.00000 0.00001 0.00001 1.92286 A34 1.92531 0.00000 0.00000 -0.00002 -0.00002 1.92530 A35 1.92877 0.00000 0.00000 0.00000 0.00000 1.92877 A36 1.89867 0.00000 0.00000 0.00000 0.00000 1.89867 A37 1.89667 0.00000 0.00000 0.00001 0.00001 1.89668 A38 1.89083 0.00000 0.00000 0.00000 0.00000 1.89082 A39 1.98477 0.00000 0.00000 0.00000 0.00000 1.98477 A40 2.14639 0.00000 0.00000 0.00000 0.00000 2.14639 A41 2.15193 0.00000 0.00000 0.00000 0.00000 2.15194 A42 1.92595 0.00000 0.00000 0.00000 0.00000 1.92595 A43 2.10973 0.00000 0.00000 0.00001 0.00001 2.10974 A44 2.24729 0.00000 0.00000 -0.00001 -0.00001 2.24728 A45 1.99295 0.00000 0.00000 0.00000 0.00000 1.99294 A46 2.08175 0.00000 0.00000 0.00000 0.00000 2.08175 A47 2.20844 0.00000 0.00000 0.00000 0.00000 2.20844 A48 2.11336 0.00000 0.00000 0.00000 0.00000 2.11336 A49 2.09043 0.00000 0.00000 0.00000 0.00000 2.09043 A50 2.07939 0.00000 0.00000 0.00000 0.00000 2.07939 A51 2.10631 0.00000 0.00000 0.00000 0.00000 2.10631 A52 2.10029 0.00000 0.00000 0.00000 0.00000 2.10029 A53 2.07645 0.00000 0.00000 0.00000 0.00000 2.07645 A54 2.08794 0.00000 0.00000 0.00000 0.00000 2.08794 A55 2.09921 0.00000 0.00000 0.00000 0.00000 2.09922 A56 2.09599 0.00000 0.00000 0.00000 0.00000 2.09599 A57 2.09185 0.00000 0.00000 -0.00002 -0.00002 2.09183 A58 2.09286 0.00000 0.00000 0.00001 0.00001 2.09287 A59 2.09847 0.00000 0.00000 0.00001 0.00001 2.09848 A60 2.08788 0.00000 0.00000 0.00000 0.00000 2.08788 A61 2.09572 0.00000 0.00000 0.00000 0.00000 2.09572 A62 2.09958 0.00000 0.00000 0.00000 0.00000 2.09958 A63 2.10633 0.00000 0.00000 0.00000 0.00000 2.10633 A64 2.08526 0.00000 0.00000 0.00000 0.00000 2.08526 A65 2.09157 0.00000 0.00000 0.00000 0.00000 2.09158 A66 2.09924 0.00000 0.00000 0.00001 0.00001 2.09925 A67 2.13976 0.00000 0.00000 -0.00001 -0.00001 2.13974 A68 2.04377 0.00000 0.00000 0.00000 0.00000 2.04377 A69 2.09303 0.00000 0.00000 0.00000 0.00000 2.09303 A70 2.08884 0.00000 0.00000 0.00001 0.00001 2.08884 A71 2.10130 0.00000 0.00000 0.00000 0.00000 2.10130 A72 2.06891 0.00000 0.00000 0.00000 0.00000 2.06890 A73 2.07603 0.00000 0.00000 0.00000 0.00000 2.07603 A74 2.13824 0.00000 0.00000 0.00001 0.00001 2.13825 A75 2.06201 0.00000 0.00000 0.00000 0.00000 2.06201 A76 2.10255 0.00000 0.00000 0.00000 0.00000 2.10255 A77 2.11863 0.00000 0.00000 0.00000 0.00000 2.11863 A78 2.08163 0.00000 0.00000 0.00000 0.00000 2.08163 A79 2.11828 0.00000 0.00000 0.00000 0.00000 2.11828 A80 2.08327 0.00000 0.00000 0.00000 0.00000 2.08327 A81 2.08377 0.00000 0.00000 -0.00001 -0.00001 2.08376 A82 2.05169 0.00000 0.00000 0.00001 0.00001 2.05170 A83 2.14768 0.00000 0.00000 0.00000 0.00000 2.14768 A84 3.14150 0.00000 0.00000 0.00003 0.00003 3.14153 A85 3.14190 0.00000 0.00000 0.00002 0.00002 3.14191 D1 0.00026 0.00000 0.00000 0.00000 0.00000 0.00026 D2 3.12762 0.00000 0.00000 0.00005 0.00005 3.12766 D3 0.00807 0.00000 0.00000 -0.00002 -0.00002 0.00805 D4 -3.11309 0.00000 0.00000 0.00001 0.00001 -3.11308 D5 1.26435 0.00000 0.00000 0.00000 0.00000 1.26435 D6 -0.84909 0.00000 0.00000 0.00000 0.00000 -0.84909 D7 -2.95012 0.00000 0.00000 -0.00002 -0.00002 -2.95014 D8 0.00508 0.00000 0.00000 0.00002 0.00002 0.00510 D9 3.08666 0.00000 0.00000 -0.00005 -0.00005 3.08661 D10 -0.00609 0.00000 0.00000 -0.00002 -0.00002 -0.00611 D11 -3.14016 0.00000 0.00000 0.00003 0.00003 -3.14013 D12 -3.08131 0.00000 0.00000 0.00005 0.00005 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0.00000 0.00000 -0.00003 -0.00002 -0.02217 D106 3.10871 0.00000 0.00000 -0.00002 -0.00001 3.10870 D107 -3.13280 0.00000 0.00000 -0.00001 -0.00001 -3.13281 D108 -0.00194 0.00000 0.00000 -0.00001 0.00000 -0.00194 D109 3.13917 0.00000 0.00000 0.00001 0.00001 3.13918 D110 -0.00043 0.00000 0.00000 -0.00002 -0.00002 -0.00045 D111 0.00235 0.00000 0.00000 0.00000 0.00000 0.00235 D112 -3.13725 0.00000 0.00000 -0.00002 -0.00003 -3.13727 D113 -3.14042 0.00000 0.00000 -0.00002 -0.00002 -3.14044 D114 0.00062 0.00000 0.00000 -0.00001 -0.00001 0.00061 D115 -0.00083 0.00000 0.00000 0.00001 0.00001 -0.00082 D116 3.14022 0.00000 0.00000 0.00001 0.00001 3.14023 D117 0.00069 0.00000 0.00000 0.00000 0.00000 0.00069 D118 3.14116 0.00000 0.00000 0.00000 0.00000 3.14116 D119 -3.14035 0.00000 0.00000 0.00000 0.00000 -3.14036 D120 0.00012 0.00000 0.00000 -0.00001 -0.00001 0.00011 D121 3.13176 0.00000 0.00000 0.00001 0.00001 3.13177 D122 0.00072 0.00000 0.00000 0.00000 0.00000 0.00071 D123 -0.00873 0.00000 0.00000 0.00001 0.00001 -0.00872 D124 -3.13978 0.00000 0.00000 0.00000 0.00000 -3.13978 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000604 0.000006 NO RMS Displacement 0.000148 0.000004 NO Predicted change in Energy=-3.866273D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992837 7.927918 6.677360 2 9 0 -2.007087 10.812202 2.835506 3 9 0 2.412190 9.469465 0.000017 4 8 0 1.072967 8.393569 4.471319 5 7 0 1.117095 11.169809 5.084432 6 7 0 2.151551 10.906662 5.914807 7 7 0 2.699581 12.550864 4.462376 8 7 0 -0.511386 7.358177 6.486236 9 7 0 3.789797 4.281582 11.978440 10 6 0 3.071348 11.759381 5.503248 11 6 0 1.463993 12.145353 4.227232 12 6 0 -0.105042 10.396256 5.145247 13 6 0 -0.064537 9.169082 4.193445 14 6 0 -1.365218 8.319447 4.372178 15 6 0 -1.373694 7.104226 3.433582 16 6 0 -1.499377 7.859352 5.800394 17 6 0 -2.209177 7.235897 8.040652 18 6 0 -0.890902 7.007187 7.765374 19 6 0 2.997860 4.744024 11.268332 20 6 0 0.109723 6.428973 8.681394 21 6 0 -0.108278 6.398517 10.064231 22 6 0 0.832931 5.843590 10.916334 23 6 0 2.017538 5.316032 10.389540 24 6 0 2.251242 5.348732 9.010440 25 6 0 1.300551 5.902451 8.167280 26 6 0 0.062463 9.652374 2.751353 27 6 0 1.188044 9.325479 1.997202 28 6 0 1.313364 9.799676 0.701632 29 6 0 0.353036 10.600187 0.105791 30 6 0 -0.775564 10.932458 0.846773 31 6 0 -0.899274 10.457661 2.141212 32 1 0 4.042408 11.816681 5.974377 33 1 0 0.794569 12.524748 3.468704 34 1 0 0.904667 7.946696 5.320548 35 1 0 -2.219841 8.956993 4.135828 36 1 0 -2.757658 7.022368 8.945914 37 1 0 -1.011395 6.825723 10.485882 38 1 0 0.658396 5.825464 11.985898 39 1 0 3.169891 4.940124 8.605298 40 1 0 1.475308 5.924075 7.098116 41 1 0 1.961359 8.705499 2.430262 42 1 0 0.485571 10.953696 -0.909444 43 1 0 -1.558903 11.555675 0.432400 44 1 0 -0.946358 11.045253 4.900516 45 1 0 -0.210532 10.061632 6.177566 46 1 0 -0.494504 6.482340 3.614758 47 1 0 -2.270286 6.502848 3.599976 48 1 0 -1.364955 7.426608 2.390002 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.904145 0.000000 3 F 8.727977 5.419681 0.000000 4 O 4.649108 4.244102 4.789949 0.000000 5 N 5.471637 3.866014 5.515407 2.843477 0.000000 6 N 5.993256 5.175450 6.092472 3.092351 1.352357 7 N 7.660379 5.274692 5.430494 4.464197 2.190555 8 N 2.553181 5.243590 7.421311 2.764435 4.375562 9 N 9.348868 12.643026 13.126102 8.980338 10.105362 10 C 7.268630 5.814163 5.996980 4.048098 2.083773 11 C 6.607058 3.970212 5.092033 3.779995 1.344179 12 C 4.096268 3.020875 5.802482 2.419223 1.447654 13 C 4.035500 2.883980 4.879471 1.404475 2.488577 14 C 2.848912 2.997863 5.891277 2.441325 3.846264 15 C 3.717820 3.808933 5.631753 2.953888 5.045622 16 C 1.733261 4.215169 7.178940 2.944279 4.279912 17 C 1.718016 6.318571 9.539269 4.985259 5.939611 18 C 2.539616 6.326737 8.790563 4.077945 5.342932 19 C 8.191621 11.531905 12.233059 7.951338 9.114198 20 C 3.986084 7.607101 9.482207 4.744703 6.035599 21 C 4.704322 8.679894 10.819976 6.054440 7.004653 22 C 6.078636 9.902151 11.610642 6.935289 7.903191 23 C 6.760628 10.171968 11.195934 6.737120 7.951206 24 C 6.292522 9.279693 9.909293 5.591332 7.112297 25 C 4.975496 7.967054 8.981287 4.462913 6.105954 26 C 5.265181 2.373883 3.622778 2.358811 2.976259 27 C 6.429371 3.622424 2.346916 2.646309 3.596884 28 C 7.599748 4.074803 1.344887 4.030567 4.596164 29 C 7.843558 3.614758 2.351560 4.944219 5.069036 30 C 6.923822 2.342257 3.608202 4.795869 4.647176 31 C 5.599932 1.354619 4.065346 3.685052 3.638054 32 H 8.069158 6.888967 6.622689 4.774354 3.125364 33 H 6.765409 3.344104 4.897269 4.260209 2.133181 34 H 4.126963 4.781722 5.735808 0.974274 3.238724 35 H 2.848842 2.275500 6.230832 3.357467 4.114796 36 H 2.453909 7.229336 10.618130 6.047800 6.864840 37 H 4.432356 8.683989 11.343001 6.555736 7.251014 38 H 6.777344 10.756488 12.649739 7.952103 8.740861 39 H 7.114989 9.724860 9.753968 5.780411 7.444423 40 H 4.914950 7.361433 7.989402 3.627718 5.630361 41 H 6.571645 4.511206 2.587080 2.247766 3.718900 42 H 8.877739 4.500891 2.596521 5.987645 6.030927 43 H 7.363172 2.555100 4.506530 5.765286 5.380637 44 H 4.130742 2.333179 6.146368 3.360552 2.075374 45 H 3.541715 3.867858 6.737317 2.709443 2.045871 46 H 4.208432 4.652187 5.517077 2.616001 5.170064 47 H 3.467448 4.384544 6.609546 3.938452 5.954703 48 H 4.613323 3.474630 4.914480 3.348187 5.237563 6 7 8 9 10 6 N 0.000000 7 N 2.261260 0.000000 8 N 4.473199 6.431976 0.000000 9 N 9.129248 11.227681 7.624298 0.000000 10 C 1.320052 1.359438 5.759587 9.917750 0.000000 11 C 2.203407 1.321518 5.649980 11.284036 2.088248 12 C 2.438227 3.602022 3.345637 9.962506 3.475015 13 C 3.300502 4.375971 2.955663 9.967432 4.273056 14 C 4.630448 5.868187 2.474331 10.036621 5.726743 15 C 5.748247 6.878652 3.182257 10.375141 6.761094 16 C 4.756938 6.436755 1.302951 8.885047 6.015816 17 C 6.083557 8.071483 2.305137 7.760273 7.401639 18 C 5.280816 7.384695 1.379645 6.862055 6.587867 19 C 8.206983 10.361311 6.482056 1.159858 9.080575 20 C 5.645596 7.873057 2.463314 5.387462 6.876415 21 C 6.530537 8.781585 3.726325 4.831210 7.723435 22 C 7.238005 9.493444 4.871030 3.508703 8.325178 23 C 7.162146 9.377593 5.079527 2.595301 8.154944 24 C 6.362662 8.529749 4.247540 3.509270 7.353190 25 C 5.553374 7.738540 2.868478 4.832028 6.673562 26 C 3.993115 4.275891 4.420633 11.308296 4.589749 27 C 4.333141 4.331851 5.187462 11.481948 4.665091 28 C 5.394921 4.861464 6.538522 12.796424 5.475991 29 C 6.088781 5.318952 7.208879 13.881495 6.153495 30 C 5.852661 5.269579 6.681977 13.747388 6.096335 31 C 4.873310 4.766661 5.351307 12.526068 5.363171 32 H 2.099291 2.151361 6.393535 9.637961 1.080834 33 H 3.231567 2.148752 6.124090 12.220343 3.147837 34 H 3.266383 5.015629 1.926237 8.129241 4.389129 35 H 5.106373 6.101087 3.316542 10.930772 6.141653 36 H 6.955263 8.969273 3.347914 7.718632 8.262479 37 H 6.895869 9.101165 4.065795 5.634876 8.113964 38 H 8.056440 10.295670 5.827854 3.491318 9.113642 39 H 6.623845 8.678039 4.887658 3.492284 7.492309 40 H 5.165626 7.236042 2.525470 5.645547 6.256336 41 H 4.125935 4.411495 4.937678 10.680914 4.472305 42 H 7.024821 6.025715 8.283584 14.883970 6.961178 43 H 6.651727 5.946915 7.440780 14.657150 6.869805 44 H 3.262673 3.968842 4.037108 10.875450 4.124951 45 H 2.522410 4.196059 2.737601 9.113822 3.756034 46 H 5.645038 6.909966 3.002126 9.651412 6.642956 47 H 6.656175 7.875393 3.486519 10.576260 7.732182 48 H 6.074606 6.860990 4.184781 11.331407 6.938732 11 12 13 14 15 11 C 0.000000 12 C 2.522690 0.000000 13 C 3.346002 1.553552 0.000000 14 C 4.760567 2.549277 1.563841 0.000000 15 C 5.839119 3.921318 2.560257 1.535512 0.000000 16 C 5.442995 2.968040 2.521199 1.506481 2.487531 17 C 7.220603 4.774790 4.810165 3.917148 4.684065 18 C 6.668188 4.355276 4.256213 3.668894 4.359693 19 C 10.330030 8.892013 8.888951 8.909380 9.277087 20 C 7.372286 5.318814 5.261202 4.931398 5.495090 21 C 8.340786 6.338638 6.491847 6.137536 6.787106 22 C 9.211652 7.410263 7.553912 7.334010 7.902529 23 C 9.215209 7.603725 7.587663 7.528094 7.942509 24 C 8.348228 6.780066 6.569731 6.589190 6.879191 25 C 7.384072 5.594878 5.322191 5.229818 5.568101 26 C 3.218299 2.512399 1.526214 2.538117 3.003505 27 C 3.605671 3.567747 2.533160 3.629291 3.682343 28 C 4.237304 4.702499 3.806444 4.778994 4.685006 29 C 4.539608 5.064341 4.351017 5.133832 5.126162 30 C 4.232521 4.383377 3.849061 4.427640 4.658831 31 C 3.575586 3.107861 2.562982 3.125103 3.625027 32 H 3.131894 4.461659 5.200816 6.636272 7.615578 33 H 1.080478 2.854922 3.538899 4.813055 5.838207 34 H 4.374575 2.655294 1.924564 2.488118 3.075927 35 H 4.872846 2.750051 2.166481 1.092111 2.154498 36 H 8.144525 5.732762 5.869178 4.953824 5.684001 37 H 8.578852 6.487878 6.781050 6.303474 7.067090 38 H 10.039267 8.262535 8.510273 8.263396 8.882946 39 H 8.601911 7.243377 6.914482 7.064442 7.216242 40 H 6.851744 5.129484 4.619341 4.608377 4.789403 41 H 3.912680 3.807862 2.725431 3.871200 3.833185 42 H 5.363096 6.108916 5.433870 6.185485 6.094027 43 H 4.887368 5.066447 4.698341 5.102208 5.371852 44 H 2.733738 1.090368 2.190337 2.807954 4.226844 45 H 3.309037 1.090313 2.180526 2.761871 4.198648 46 H 6.023334 4.220523 2.781787 2.169515 1.092036 47 H 6.795304 4.715376 3.510889 2.171515 1.092346 48 H 5.800423 4.242353 2.824838 2.173978 1.092276 16 17 18 19 20 16 C 0.000000 17 C 2.431310 0.000000 18 C 2.226561 1.365992 0.000000 19 C 7.734905 6.613667 5.702201 0.000000 20 C 3.596574 2.537513 1.474678 4.227605 0.000000 21 C 4.716938 3.034775 2.503543 3.719583 1.400247 22 C 5.972922 4.411631 3.775461 2.453541 2.420880 23 C 6.316442 5.202719 4.266765 1.435444 2.792161 24 C 5.538480 4.939355 3.764802 2.453810 2.421012 25 C 4.155865 3.756635 2.486853 3.720125 1.399861 26 C 3.866642 6.243107 5.748593 10.259015 6.749661 27 C 4.882215 7.240907 6.555021 10.498525 7.364166 28 C 6.137893 8.534780 7.909060 11.834369 8.745684 29 C 6.585750 8.991407 8.551388 12.879910 9.539350 30 C 5.874201 8.214116 7.955382 12.694265 9.080000 31 C 4.527796 6.848284 6.598260 11.451533 7.747410 32 H 6.811908 8.020934 7.118739 8.896039 7.198704 33 H 5.697796 7.609017 7.193446 11.235139 8.049821 34 H 2.453020 4.195262 3.175519 7.072107 3.772360 35 H 2.120062 4.267310 4.329137 9.790104 5.699116 36 H 3.489716 1.079781 2.208775 6.611389 2.940062 37 H 4.822895 2.753557 2.729215 4.584738 2.161133 38 H 6.859530 5.077132 4.648615 2.675352 3.403677 39 H 6.179923 5.875694 4.633386 2.675781 3.403982 40 H 3.778641 4.023019 2.686506 4.593625 2.150933 41 H 4.904125 7.143498 6.283555 9.740590 6.905633 42 H 7.650941 10.059220 9.629230 13.898556 10.611246 43 H 6.517798 8.773188 8.654910 13.586026 9.854607 44 H 3.356423 5.095719 4.951410 9.788331 6.059734 45 H 2.579422 3.930706 3.509085 8.030358 4.423565 46 H 2.771811 4.805881 4.202405 8.590434 5.102817 47 H 2.697451 4.501188 4.416740 9.468395 5.611658 48 H 3.440364 5.716548 5.412509 10.249642 6.538467 21 22 23 24 25 21 C 0.000000 22 C 1.385603 0.000000 23 C 2.407632 1.399687 0.000000 24 C 2.789240 2.426710 1.399144 0.000000 25 C 2.414395 2.789163 2.407571 1.386123 0.000000 26 C 8.005931 9.042531 8.998227 7.904952 6.702765 27 C 8.678970 9.581261 9.337830 8.132062 7.056886 28 C 10.062167 10.964560 10.698341 9.472424 8.421664 29 C 10.818382 11.820464 11.681112 10.510650 9.378386 30 C 10.293854 11.396486 11.419723 10.343357 9.121462 31 C 8.937368 10.064439 10.147860 9.122127 7.867825 32 H 7.956858 8.390559 8.114936 7.366160 6.877842 33 H 9.046923 10.005325 10.067731 9.183025 8.135567 34 H 5.091704 5.978379 5.818381 4.709352 3.526974 35 H 6.793414 8.061511 8.385756 7.534719 6.162467 36 H 2.942625 4.261972 5.272394 5.281506 4.281302 37 H 1.084396 2.133404 3.385689 3.873401 3.401976 38 H 2.146854 1.083863 2.157580 3.408487 3.873001 39 H 3.873214 3.408595 2.157022 1.083982 2.147641 40 H 3.395685 3.872714 3.390753 2.142447 1.083568 41 H 8.239117 9.026477 8.651112 7.392609 6.419277 42 H 11.896380 12.887314 12.719954 11.529845 10.419510 43 H 11.021468 12.176274 12.282863 11.252828 9.998190 44 H 6.997034 8.149431 8.469831 7.717933 6.493748 45 H 5.341820 6.429356 6.725009 6.024695 4.851920 46 H 6.461572 7.448698 7.319038 6.159349 4.927875 47 H 6.817020 7.974564 8.117398 7.144881 5.828518 48 H 7.844106 8.946227 8.938031 7.824619 6.542547 26 27 28 29 30 26 C 0.000000 27 C 1.393749 0.000000 28 C 2.405786 1.385305 0.000000 29 C 2.825205 2.428900 1.384946 0.000000 30 C 2.443017 2.785969 2.380732 1.390395 0.000000 31 C 1.394882 2.378964 2.720497 2.394063 1.384309 32 H 5.559862 5.492850 6.270393 7.037871 7.091335 33 H 3.049772 3.543368 3.918144 3.899753 3.446045 34 H 3.196781 3.609151 4.993491 5.876989 5.634946 35 H 2.758484 4.040196 4.998735 5.055787 4.099546 36 H 7.296753 8.316098 9.604939 10.031201 9.209430 37 H 8.304581 9.118333 10.487156 11.128996 10.480139 38 H 10.013851 10.597390 11.981570 12.807349 12.337656 39 H 8.132040 8.174716 9.462023 10.593045 10.567374 40 H 5.898364 6.137703 7.480743 8.486350 8.320434 41 H 2.146038 1.081635 2.145993 3.402898 3.867497 42 H 3.908183 3.404872 2.147689 1.083160 2.162224 43 H 3.410121 3.868863 3.377268 2.162208 1.083385 44 H 2.752587 3.992809 4.928330 4.987575 4.058907 45 H 3.461351 4.469158 5.690056 6.121610 5.430926 46 H 3.332386 3.678436 4.770682 5.476115 5.248266 47 H 4.010161 4.743013 5.666747 5.989936 5.425474 48 H 2.668731 3.205901 3.956695 4.270915 3.875554 31 32 33 34 35 31 C 0.000000 32 H 6.400024 0.000000 33 H 2.983989 4.162717 0.000000 34 H 4.434785 5.024907 4.939636 0.000000 35 H 2.823897 7.125576 4.718114 3.490962 0.000000 36 H 7.845942 8.834952 8.537819 5.235484 5.212385 37 H 9.101486 8.414526 9.218524 5.622148 6.806309 38 H 10.990970 9.136991 10.837045 6.999084 8.928288 39 H 9.422617 7.414180 9.463259 4.996028 8.072212 40 H 7.124811 6.524997 7.563393 2.752522 5.623866 41 H 3.367023 5.154703 4.126308 3.169563 4.522680 42 H 3.386791 7.796334 4.661745 6.930403 6.063073 43 H 2.135599 7.883928 3.961953 6.556516 4.572238 44 H 2.821567 5.161013 2.696260 3.633700 2.562682 45 H 4.113800 4.605321 3.796722 2.539902 3.070219 46 H 4.258915 7.389626 6.180108 2.647969 3.061407 47 H 4.432631 8.586309 6.758243 3.889138 2.512471 48 H 3.076692 7.833265 5.640760 3.742963 2.474028 36 37 38 39 40 36 H 0.000000 37 H 2.336580 0.000000 38 H 4.726892 2.457391 0.000000 39 H 6.291868 4.957342 4.303475 0.000000 40 H 4.747484 4.298095 4.956560 2.472118 0.000000 41 H 8.219232 8.789985 10.064914 7.332780 5.455403 42 H 11.095133 12.212065 13.878706 11.571471 9.507770 43 H 9.719455 11.124060 13.085681 11.529235 9.238675 44 H 5.985789 7.000355 8.945617 8.242664 6.076214 45 H 4.836190 5.447392 7.241332 6.599318 4.561672 46 H 5.816763 6.899090 8.475651 6.380573 4.040496 47 H 5.393189 7.007478 8.908407 7.555850 5.157658 48 H 6.714389 8.125844 9.936742 8.085625 5.700091 41 42 43 44 45 41 H 0.000000 42 H 4.287887 0.000000 43 H 4.950475 2.518492 0.000000 44 H 4.475647 5.984517 4.538700 0.000000 45 H 4.538556 7.176772 6.087462 1.771950 0.000000 46 H 3.518058 6.435991 6.082687 4.762093 4.411345 47 H 4.911896 6.909390 6.005886 4.906897 4.852989 48 H 3.563923 5.172150 4.573731 4.424081 4.756225 46 47 48 46 H 0.000000 47 H 1.775962 0.000000 48 H 1.774642 1.771157 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2319136 0.0729726 0.0655476 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.4822367838 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4397804078 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-13308.chk" B after Tr= -0.000088 0.000054 -0.000051 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 1.02D-14 for 3660. Iteration 1 A*A^-1 deviation from orthogonality is 2.74D-15 for 3644 3432. Iteration 1 A^-1*A deviation from unit magnitude is 9.99D-15 for 3660. Iteration 1 A^-1*A deviation from orthogonality is 2.64D-15 for 2369 82. Error on total polarization charges = 0.01037 SCF Done: E(RwB97XD) = -1794.99735037 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 0.000000684 0.000001525 0.000004270 2 9 0.000000132 0.000002795 0.000000272 3 9 -0.000002279 0.000000300 0.000000442 4 8 -0.000003332 -0.000001128 0.000002856 5 7 0.000000277 -0.000001910 -0.000002131 6 7 0.000000073 0.000000936 -0.000002037 7 7 -0.000000460 -0.000001130 -0.000004173 8 7 0.000002198 0.000000737 -0.000002584 9 7 0.000000693 -0.000002943 0.000000413 10 6 0.000003656 -0.000002207 -0.000001901 11 6 0.000005853 0.000001634 0.000007225 12 6 -0.000000707 0.000000510 0.000000871 13 6 0.000005044 -0.000003092 0.000002909 14 6 0.000006883 0.000001869 0.000000222 15 6 -0.000002390 -0.000001457 0.000002728 16 6 -0.000002589 0.000002062 0.000000436 17 6 -0.000002706 -0.000000578 0.000001558 18 6 -0.000001411 0.000000337 -0.000000409 19 6 -0.000001605 -0.000002206 -0.000008865 20 6 -0.000000350 0.000001765 0.000000157 21 6 0.000001038 -0.000004143 0.000001484 22 6 -0.000002245 0.000001329 -0.000002195 23 6 0.000003178 -0.000002469 0.000003431 24 6 -0.000004419 -0.000004792 -0.000001814 25 6 0.000002794 0.000001302 0.000001301 26 6 -0.000002928 0.000001497 -0.000000368 27 6 -0.000001655 -0.000000694 0.000002583 28 6 0.000001542 -0.000002909 -0.000004146 29 6 -0.000002744 0.000002545 0.000000322 30 6 -0.000000534 0.000002134 0.000000652 31 6 0.000000446 0.000000229 0.000001021 32 1 0.000003584 -0.000001128 0.000000623 33 1 0.000003086 -0.000001292 0.000000357 34 1 -0.000001161 0.000001101 -0.000006170 35 1 -0.000001132 0.000001608 0.000001944 36 1 0.000000474 0.000002063 -0.000000846 37 1 0.000000701 0.000001502 0.000001038 38 1 0.000001190 -0.000000914 -0.000001571 39 1 -0.000000799 -0.000001186 -0.000001200 40 1 -0.000000931 -0.000001232 -0.000001443 41 1 -0.000000984 0.000000238 -0.000000046 42 1 -0.000000576 0.000000896 -0.000000248 43 1 -0.000000374 0.000002007 0.000000702 44 1 0.000001940 0.000001643 0.000001409 45 1 0.000000775 -0.000001622 0.000001326 46 1 -0.000003550 0.000002811 -0.000000632 47 1 -0.000003067 -0.000000209 0.000000445 48 1 -0.000001316 0.000001867 -0.000000216 ------------------------------------------------------------------- Cartesian Forces: Max 0.000008865 RMS 0.000002330 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000005643 RMS 0.000001296 Search for a local minimum. Step number 230 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 DE= 1.67D-09 DEPred=-3.87D-11 R=-4.33D+01 Trust test=-4.33D+01 RLast= 5.18D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 ITU= 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 ITU= -1 0 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 0 ITU= -1 -1 0 0 0 -1 0 0 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 ITU= -1 0 -1 0 -1 0 0 0 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 Eigenvalues --- 0.00006 0.00044 0.00188 0.00363 0.00400 Eigenvalues --- 0.00468 0.00832 0.00840 0.00953 0.01088 Eigenvalues --- 0.01208 0.01346 0.01426 0.01570 0.01745 Eigenvalues --- 0.01787 0.01903 0.01982 0.02027 0.02060 Eigenvalues --- 0.02087 0.02168 0.02183 0.02224 0.02252 Eigenvalues --- 0.02297 0.02383 0.02465 0.02480 0.02680 Eigenvalues --- 0.02990 0.03163 0.03389 0.03723 0.03913 Eigenvalues --- 0.04110 0.04308 0.04733 0.04825 0.05081 Eigenvalues --- 0.05311 0.05355 0.05520 0.06135 0.06559 Eigenvalues --- 0.06711 0.06881 0.07980 0.08312 0.09393 Eigenvalues --- 0.10568 0.11561 0.12244 0.12663 0.13310 Eigenvalues --- 0.13560 0.13699 0.14154 0.14289 0.14635 Eigenvalues --- 0.15213 0.15279 0.15496 0.15860 0.15993 Eigenvalues --- 0.16039 0.16312 0.16576 0.16897 0.18147 Eigenvalues --- 0.18619 0.19776 0.20177 0.20464 0.20829 Eigenvalues --- 0.21444 0.21767 0.22166 0.22350 0.22709 Eigenvalues --- 0.23067 0.23525 0.24255 0.24727 0.25118 Eigenvalues --- 0.25718 0.26938 0.27981 0.28699 0.29381 Eigenvalues --- 0.29680 0.30414 0.31310 0.31525 0.32406 Eigenvalues --- 0.32768 0.33519 0.33809 0.33838 0.34460 Eigenvalues --- 0.34510 0.34620 0.35107 0.35300 0.35439 Eigenvalues --- 0.35558 0.35579 0.35717 0.35946 0.36375 Eigenvalues --- 0.36457 0.36671 0.36951 0.37552 0.38033 Eigenvalues --- 0.38420 0.40115 0.40142 0.41806 0.43108 Eigenvalues --- 0.43405 0.44097 0.45526 0.45935 0.46236 Eigenvalues --- 0.46978 0.47381 0.48394 0.49325 0.49492 Eigenvalues --- 0.50445 0.51293 0.53154 0.53583 0.56764 Eigenvalues --- 0.59295 0.64844 1.22848 Eigenvalue 1 is 6.17D-05 Eigenvector: D19 D16 D18 D15 D17 1 0.30633 0.30178 0.28690 0.28235 0.21492 D14 D74 D76 D5 D6 1 0.21036 -0.19869 -0.18173 0.17440 0.14431 En-DIIS/RFO-DIIS IScMMF= 0 using points: 230 229 228 227 226 RFO step: Lambda=-9.17146797D-10. DidBck=T Rises=F RFO-DIIS coefs: 0.01216 0.95361 0.04800 -0.02277 0.00901 Iteration 1 RMS(Cart)= 0.00019334 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 3.27539 0.00000 0.00000 0.00001 0.00001 3.27540 R2 3.24658 0.00000 -0.00001 -0.00001 -0.00002 3.24656 R3 2.55986 0.00000 0.00000 0.00000 0.00000 2.55986 R4 2.54147 0.00000 0.00000 0.00000 0.00000 2.54146 R5 2.65407 0.00000 -0.00001 0.00001 0.00000 2.65407 R6 1.84111 -0.00001 -0.00001 -0.00002 -0.00003 1.84108 R7 2.55558 0.00000 0.00000 -0.00001 -0.00001 2.55557 R8 2.54013 0.00000 0.00000 0.00000 -0.00001 2.54012 R9 2.73567 0.00000 0.00001 0.00000 0.00001 2.73568 R10 2.49454 0.00000 0.00000 0.00000 0.00000 2.49454 R11 2.56896 0.00000 0.00000 0.00000 0.00001 2.56897 R12 2.49731 0.00000 -0.00001 0.00001 0.00000 2.49731 R13 2.46222 0.00000 0.00000 0.00000 0.00000 2.46222 R14 2.60715 0.00000 0.00001 0.00001 0.00002 2.60717 R15 2.19181 0.00000 0.00000 -0.00001 0.00000 2.19181 R16 2.04248 0.00000 0.00000 0.00000 0.00000 2.04248 R17 2.04181 0.00000 0.00000 0.00000 0.00000 2.04181 R18 2.93579 0.00000 0.00000 -0.00003 -0.00002 2.93577 R19 2.06050 0.00000 0.00000 0.00000 0.00000 2.06050 R20 2.06039 0.00000 0.00000 0.00000 0.00000 2.06039 R21 2.95523 0.00000 -0.00001 0.00002 0.00001 2.95524 R22 2.88413 0.00000 0.00001 0.00000 0.00001 2.88414 R23 2.90170 0.00000 0.00001 0.00000 0.00001 2.90171 R24 2.84684 0.00000 0.00000 0.00000 0.00000 2.84683 R25 2.06379 0.00000 0.00000 0.00000 0.00000 2.06379 R26 2.06365 0.00000 -0.00001 0.00001 0.00000 2.06365 R27 2.06423 0.00000 0.00000 0.00000 0.00000 2.06424 R28 2.06410 0.00000 0.00000 0.00000 0.00000 2.06410 R29 2.58135 0.00000 0.00000 -0.00001 -0.00001 2.58134 R30 2.04049 0.00000 0.00000 -0.00001 -0.00001 2.04048 R31 2.78674 0.00000 0.00000 0.00000 0.00000 2.78674 R32 2.71260 0.00000 -0.00001 0.00001 0.00000 2.71260 R33 2.64608 0.00000 0.00000 -0.00001 0.00000 2.64608 R34 2.64535 0.00000 0.00000 0.00000 0.00000 2.64536 R35 2.61841 0.00000 0.00000 0.00000 0.00000 2.61841 R36 2.04921 0.00000 0.00000 0.00000 0.00000 2.04921 R37 2.64503 0.00000 0.00000 -0.00001 -0.00001 2.64502 R38 2.04820 0.00000 0.00000 0.00000 0.00000 2.04820 R39 2.64400 0.00000 0.00000 -0.00001 -0.00001 2.64399 R40 2.61939 0.00000 -0.00001 0.00000 0.00000 2.61939 R41 2.04843 0.00000 0.00000 0.00000 0.00000 2.04843 R42 2.04765 0.00000 0.00000 0.00000 0.00000 2.04765 R43 2.63380 0.00000 0.00000 0.00000 0.00000 2.63380 R44 2.63595 0.00000 0.00000 0.00000 0.00000 2.63594 R45 2.61785 0.00000 0.00001 0.00000 0.00001 2.61785 R46 2.04399 0.00000 0.00000 -0.00001 -0.00001 2.04399 R47 2.61717 0.00000 0.00001 0.00000 0.00001 2.61718 R48 2.62746 0.00000 0.00000 0.00000 0.00000 2.62747 R49 2.04688 0.00000 0.00000 0.00000 0.00000 2.04688 R50 2.61596 0.00000 0.00000 0.00000 0.00000 2.61596 R51 2.04730 0.00000 0.00000 0.00000 0.00000 2.04730 A1 1.56332 0.00000 0.00000 0.00000 0.00000 1.56333 A2 1.86065 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3.13173 D122 0.00071 0.00000 0.00000 -0.00001 0.00000 0.00071 D123 -0.00872 0.00000 -0.00001 -0.00001 -0.00002 -0.00874 D124 -3.13978 0.00000 0.00000 0.00002 0.00002 -3.13976 Item Value Threshold Converged? Maximum Force 0.000006 0.000002 NO RMS Force 0.000001 0.000001 NO Maximum Displacement 0.000737 0.000006 NO RMS Displacement 0.000193 0.000004 NO Predicted change in Energy=-1.985602D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992904 7.927653 6.677211 2 9 0 -2.007058 10.812318 2.835683 3 9 0 2.412017 9.469589 -0.000126 4 8 0 1.072977 8.393425 4.471194 5 7 0 1.117276 11.169642 5.084423 6 7 0 2.151762 10.906489 5.914749 7 7 0 2.699747 12.550717 4.462319 8 7 0 -0.511378 7.358147 6.486210 9 7 0 3.789820 4.281972 11.978615 10 6 0 3.071544 11.759220 5.503174 11 6 0 1.464150 12.145199 4.227233 12 6 0 -0.104873 10.396108 5.145330 13 6 0 -0.064493 9.169026 4.193424 14 6 0 -1.365206 8.319424 4.372144 15 6 0 -1.373762 7.104220 3.433516 16 6 0 -1.499375 7.859269 5.800337 17 6 0 -2.209285 7.235618 8.040505 18 6 0 -0.890967 7.007074 7.765315 19 6 0 2.997836 4.744296 11.268487 20 6 0 0.109660 6.428954 8.681393 21 6 0 -0.108418 6.398463 10.064215 22 6 0 0.832814 5.843661 10.916371 23 6 0 2.017505 5.316224 10.389654 24 6 0 2.251293 5.348976 9.010574 25 6 0 1.300605 5.902611 8.167359 26 6 0 0.062440 9.652410 2.751352 27 6 0 1.187962 9.325517 1.997114 28 6 0 1.313230 9.799774 0.701557 29 6 0 0.352900 10.600370 0.105823 30 6 0 -0.775658 10.932619 0.846883 31 6 0 -0.899309 10.457750 2.141303 32 1 0 4.042623 11.816516 5.974264 33 1 0 0.794707 12.524596 3.468723 34 1 0 0.904682 7.946565 5.320413 35 1 0 -2.219814 8.957006 4.135834 36 1 0 -2.757814 7.022007 8.945711 37 1 0 -1.011591 6.825602 10.485816 38 1 0 0.658230 5.825528 11.985927 39 1 0 3.170029 4.940510 8.605488 40 1 0 1.475443 5.924283 7.098206 41 1 0 1.961289 8.705508 2.430104 42 1 0 0.485401 10.953952 -0.909392 43 1 0 -1.558996 11.555890 0.432589 44 1 0 -0.946210 11.045153 4.900806 45 1 0 -0.210207 10.061352 6.177621 46 1 0 -0.494575 6.482316 3.614638 47 1 0 -2.270362 6.502855 3.599925 48 1 0 -1.365050 7.426633 2.389945 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.904133 0.000000 3 F 8.727976 5.419682 0.000000 4 O 4.649177 4.244120 4.789975 0.000000 5 N 5.471841 3.866003 5.515358 2.843482 0.000000 6 N 5.993530 5.175452 6.092467 3.092429 1.352350 7 N 7.660596 5.274655 5.430428 4.464250 2.190570 8 N 2.553192 5.243539 7.421386 2.764466 4.375501 9 N 9.348862 12.642880 13.126307 8.980348 10.105066 10 C 7.268893 5.814150 5.996974 4.048189 2.083775 11 C 6.607225 3.970173 5.091945 3.779992 1.344176 12 C 4.096419 3.020928 5.802490 2.419200 1.447657 13 C 4.035566 2.883996 4.879477 1.404475 2.488558 14 C 2.848897 2.997867 5.891268 2.441316 3.846271 15 C 3.717690 3.808997 5.631784 2.953871 5.045633 16 C 1.733266 4.215141 7.178962 2.944306 4.279949 17 C 1.718005 6.318533 9.539329 4.985353 5.939779 18 C 2.539602 6.326675 8.790663 4.078024 5.342957 19 C 8.191614 11.531784 12.233283 7.951379 9.113957 20 C 3.986069 7.607017 9.482356 4.744777 6.035528 21 C 4.704304 8.679783 10.820137 6.054540 7.004627 22 C 6.078620 9.902018 11.610821 6.935365 7.903076 23 C 6.760620 10.171855 11.196143 6.737171 7.950999 24 C 6.292517 9.279599 9.909491 5.591340 7.112018 25 C 4.975495 7.966971 8.981446 4.462914 6.105711 26 C 5.265195 2.373883 3.622784 2.358831 2.976221 27 C 6.429383 3.622420 2.346921 2.646335 3.596841 28 C 7.599741 4.074807 1.344885 4.030595 4.596134 29 C 7.843529 3.614756 2.351564 4.944246 5.069004 30 C 6.923779 2.342252 3.608206 4.795892 4.647163 31 C 5.599910 1.354619 4.065348 3.685070 3.638044 32 H 8.069450 6.888958 6.622709 4.774470 3.125367 33 H 6.765520 3.344027 4.897108 4.260158 2.133176 34 H 4.127037 4.781700 5.735834 0.974259 3.238690 35 H 2.848830 2.275487 6.230791 3.357463 4.114820 36 H 2.453886 7.229283 10.618183 6.047897 6.865038 37 H 4.432335 8.683858 11.343136 6.555851 7.251055 38 H 6.777328 10.756338 12.649918 7.952190 8.740768 39 H 7.114986 9.724763 9.754165 5.780367 7.444043 40 H 4.914962 7.361372 7.989536 3.627649 5.630044 41 H 6.571682 4.511200 2.587082 2.247786 3.718834 42 H 8.877704 4.500889 2.596526 5.987675 6.030888 43 H 7.363118 2.555097 4.506532 5.765309 5.380630 44 H 4.130784 2.333312 6.146481 3.360557 2.075377 45 H 3.541986 3.867968 6.737270 2.709324 2.045873 46 H 4.208325 4.652236 5.517119 2.615960 5.170044 47 H 3.467248 4.384618 6.609581 3.938437 5.954723 48 H 4.613196 3.474726 4.914503 3.348173 5.237582 6 7 8 9 10 6 N 0.000000 7 N 2.261267 0.000000 8 N 4.473210 6.431970 0.000000 9 N 9.128961 11.227427 7.624282 0.000000 10 C 1.320055 1.359441 5.759612 9.917484 0.000000 11 C 2.203389 1.321518 5.649916 11.283749 2.088234 12 C 2.438216 3.602046 3.345506 9.962182 3.475019 13 C 3.300534 4.375975 2.955648 9.967358 4.273088 14 C 4.630507 5.868204 2.474338 10.036619 5.726795 15 C 5.748311 6.878680 3.182314 10.375278 6.761158 16 C 4.757041 6.436816 1.302952 8.885030 6.015915 17 C 6.083820 8.071697 2.305154 7.760283 7.401904 18 C 5.280931 7.384781 1.379656 6.862058 6.587994 19 C 8.206764 10.361128 6.482050 1.159855 9.080387 20 C 5.645602 7.873063 2.463315 5.387465 6.876451 21 C 6.530603 8.781643 3.726324 4.831224 7.723534 22 C 7.237961 9.493410 4.871022 3.508720 8.325170 23 C 7.161973 9.377454 5.079525 2.595299 8.154807 24 C 6.362389 8.529526 4.247533 3.509249 7.352952 25 C 5.553153 7.738361 2.868471 4.832012 6.673378 26 C 3.993127 4.275860 4.420641 11.308286 4.589759 27 C 4.333156 4.331817 5.187512 11.482046 4.665110 28 C 5.394935 4.861424 6.538573 12.796549 5.476005 29 C 6.088779 5.318890 7.208905 13.881561 6.153483 30 C 5.852669 5.269540 6.681968 13.747369 6.096333 31 C 4.873325 4.766637 5.351285 12.526008 5.363178 32 H 2.099297 2.151359 6.393595 9.637711 1.080834 33 H 3.231549 2.148742 6.123991 12.220058 3.147822 34 H 3.266435 5.015656 1.926277 8.129263 4.389195 35 H 5.106437 6.101101 3.316529 10.930730 6.141701 36 H 6.955564 8.969527 3.347927 7.718667 8.262788 37 H 6.896020 9.101291 4.065793 5.634896 8.114142 38 H 8.056426 10.295661 5.827847 3.491344 9.113664 39 H 6.623432 8.677688 4.887644 3.492248 7.491920 40 H 5.165303 7.235776 2.525463 5.645522 6.256050 41 H 4.125936 4.411445 4.937758 10.681070 4.472313 42 H 7.024807 6.025634 8.283617 14.884060 6.961150 43 H 6.651731 5.946872 7.440758 14.657095 6.869795 44 H 3.262628 3.968879 4.036904 10.875017 4.124935 45 H 2.522351 4.196073 2.737380 9.113341 3.755999 46 H 5.645079 6.909975 3.002214 9.651615 6.643004 47 H 6.656244 7.875427 3.486573 10.576416 7.732251 48 H 6.074669 6.861016 4.184834 11.331557 6.938795 11 12 13 14 15 11 C 0.000000 12 C 2.522708 0.000000 13 C 3.345968 1.553540 0.000000 14 C 4.760548 2.549288 1.563848 0.000000 15 C 5.839110 3.921341 2.560287 1.535519 0.000000 16 C 5.443008 2.968033 2.521214 1.506479 2.487513 17 C 7.220745 4.774860 4.810222 3.917139 4.683985 18 C 6.668203 4.355206 4.256231 3.668893 4.359704 19 C 10.329802 8.891728 8.888904 8.909390 9.277224 20 C 7.372221 5.318654 5.261197 4.931403 5.495156 21 C 8.340761 6.338502 6.491852 6.137530 6.787147 22 C 9.211544 7.410058 7.553889 7.334004 7.902602 23 C 9.215016 7.603462 7.587626 7.528105 7.942637 24 C 8.347970 6.779762 6.569672 6.589208 6.879352 25 C 7.383850 5.594599 5.322134 5.229836 5.568247 26 C 3.218232 2.512411 1.526219 2.538108 3.003547 27 C 3.605595 3.567751 2.533161 3.629278 3.682369 28 C 4.237238 4.702526 3.806454 4.778982 4.685033 29 C 4.539537 5.064376 4.351027 5.133819 5.126203 30 C 4.232477 4.383428 3.849071 4.427620 4.658866 31 C 3.575546 3.107911 2.562992 3.125085 3.625063 32 H 3.131880 4.461660 5.200865 6.636343 7.615665 33 H 1.080479 2.854945 3.538822 4.812989 5.838147 34 H 4.374538 2.655206 1.924530 2.488098 3.075912 35 H 4.872835 2.750104 2.166490 1.092111 2.154499 36 H 8.144699 5.732849 5.869234 4.953803 5.683894 37 H 8.578885 6.487792 6.781064 6.303454 7.067088 38 H 10.039177 8.262342 8.510253 8.263383 8.883005 39 H 8.601551 7.243012 6.914390 7.064462 7.216438 40 H 6.851453 5.129166 4.619255 4.608406 4.789590 41 H 3.912582 3.807835 2.725424 3.871195 3.833213 42 H 5.363017 6.108950 5.433882 6.185476 6.094077 43 H 4.887333 5.066507 4.698355 5.102192 5.371893 44 H 2.733796 1.090367 2.190358 2.807960 4.226901 45 H 3.309064 1.090313 2.180486 2.761899 4.198643 46 H 6.023299 4.220504 2.781794 2.169512 1.092035 47 H 6.795304 4.715405 3.510922 2.171533 1.092348 48 H 5.800420 4.242402 2.824875 2.173981 1.092276 16 17 18 19 20 16 C 0.000000 17 C 2.431309 0.000000 18 C 2.226553 1.365988 0.000000 19 C 7.734897 6.613672 5.702207 0.000000 20 C 3.596565 2.537508 1.474678 4.227610 0.000000 21 C 4.716924 3.034777 2.503543 3.719591 1.400244 22 C 5.972905 4.411635 3.775461 2.453550 2.420878 23 C 6.316435 5.202723 4.266771 1.435444 2.792167 24 C 5.538475 4.939353 3.764805 2.453800 2.421013 25 C 4.155862 3.756637 2.486858 3.720119 1.399863 26 C 3.866643 6.243137 5.748619 10.259031 6.749688 27 C 4.882230 7.240962 6.555095 10.498647 7.364265 28 C 6.137904 8.534820 7.909130 11.834516 8.745787 29 C 6.585745 8.991414 8.551421 12.879998 9.539406 30 C 5.874176 8.214091 7.955369 12.694267 9.079996 31 C 4.527772 6.848267 6.598239 11.451497 7.747387 32 H 6.812033 8.021242 7.118912 8.895879 7.198789 33 H 5.697763 7.609102 7.193417 11.234908 8.049724 34 H 2.453047 4.195371 3.175617 7.072157 3.772452 35 H 2.120053 4.267287 4.329111 9.790073 5.699088 36 H 3.489707 1.079774 2.208773 6.611412 2.940065 37 H 4.822874 2.753567 2.729214 4.584749 2.161129 38 H 6.859511 5.077140 4.648615 2.675359 3.403674 39 H 6.179916 5.875691 4.633386 2.675764 3.403981 40 H 3.778648 4.023026 2.686515 4.593614 2.150938 41 H 4.904160 7.143589 6.283671 9.740772 6.905784 42 H 7.650939 10.059225 9.629267 13.898665 10.611312 43 H 6.517767 8.773142 8.654876 13.585993 9.854576 44 H 3.356338 5.095648 4.951217 9.787935 6.059455 45 H 2.579432 3.930830 3.508963 8.029915 4.423291 46 H 2.771805 4.805829 4.202454 8.590638 5.102936 47 H 2.697423 4.501046 4.416723 9.468542 5.611709 48 H 3.440348 5.716472 5.412522 10.249791 6.538536 21 22 23 24 25 21 C 0.000000 22 C 1.385603 0.000000 23 C 2.407634 1.399683 0.000000 24 C 2.789233 2.426697 1.399139 0.000000 25 C 2.414390 2.789153 2.407570 1.386122 0.000000 26 C 8.005956 9.042543 8.998246 7.904966 6.702773 27 C 8.679076 9.581368 9.337949 8.132169 7.056975 28 C 10.062274 10.964673 10.698479 9.472557 8.421771 29 C 10.818429 11.820514 11.681193 10.510739 9.378456 30 C 10.293832 11.396459 11.419725 10.343372 9.121469 31 C 8.937330 10.064388 10.147827 9.122103 7.867799 32 H 7.957018 8.390608 8.114836 7.365943 6.877688 33 H 9.046858 10.005189 10.067529 9.182771 8.135342 34 H 5.091822 5.978472 5.818442 4.709365 3.526982 35 H 6.793367 8.061460 8.385727 7.534704 6.162456 36 H 2.942645 4.261997 5.272413 5.281515 4.281313 37 H 1.084397 2.133406 3.385689 3.873394 3.401971 38 H 2.146854 1.083863 2.157570 3.408472 3.872990 39 H 3.873207 3.408583 2.157017 1.083981 2.147637 40 H 3.395684 3.872707 3.390752 2.142446 1.083570 41 H 8.239284 9.026648 8.651292 7.392767 6.419410 42 H 11.896435 12.887376 12.720054 11.529955 10.419597 43 H 11.021409 12.176207 12.282831 11.252818 9.998177 44 H 6.996743 8.149079 8.469456 7.717555 6.493403 45 H 5.341604 6.429041 6.724594 6.024209 4.851467 46 H 6.461671 7.448836 7.319232 6.159577 4.928082 47 H 6.817033 7.974624 8.117531 7.145063 5.828683 48 H 7.844150 8.946305 8.938168 7.824790 6.542696 26 27 28 29 30 26 C 0.000000 27 C 1.393747 0.000000 28 C 2.405795 1.385309 0.000000 29 C 2.825211 2.428901 1.384950 0.000000 30 C 2.443020 2.785966 2.380737 1.390397 0.000000 31 C 1.394882 2.378958 2.720501 2.394064 1.384309 32 H 5.559890 5.492894 6.270429 7.037873 7.091343 33 H 3.049637 3.543216 3.918000 3.899606 3.445936 34 H 3.196772 3.609165 4.993508 5.876997 5.634938 35 H 2.758452 4.040155 4.998691 5.055738 4.099491 36 H 7.296776 8.316147 9.604971 10.031193 9.209389 37 H 8.304596 9.118425 10.487241 11.129014 10.480090 38 H 10.013859 10.597496 11.981680 12.807389 12.337614 39 H 8.132036 8.174808 9.462149 10.593136 10.567391 40 H 5.898360 6.137767 7.480833 8.486419 8.320452 41 H 2.146031 1.081631 2.145990 3.402895 3.867491 42 H 3.908191 3.404875 2.147693 1.083162 2.162228 43 H 3.410125 3.868860 3.377272 2.162207 1.083386 44 H 2.752683 3.992902 4.928461 4.987723 4.059069 45 H 3.461343 4.469113 5.690041 6.121630 5.430986 46 H 3.332420 3.678466 4.770716 5.476163 5.248302 47 H 4.010205 4.743041 5.666776 5.989982 5.425513 48 H 2.668787 3.205924 3.956720 4.270968 3.875611 31 32 33 34 35 31 C 0.000000 32 H 6.400041 0.000000 33 H 2.983887 4.162700 0.000000 34 H 4.434769 5.025009 4.939556 0.000000 35 H 2.823849 7.125639 4.718057 3.490944 0.000000 36 H 7.845913 8.835313 8.537932 5.235597 5.212349 37 H 9.101429 8.414773 9.218505 5.622282 6.806244 38 H 10.990907 9.137075 10.836923 6.999187 8.928227 39 H 9.422587 7.413785 9.462921 4.995986 8.072202 40 H 7.124792 6.524727 7.563113 2.752442 5.623875 41 H 3.367013 5.154745 4.126145 3.169590 4.522652 42 H 3.386794 7.796318 4.661597 6.930415 6.063026 43 H 2.135603 7.883922 3.961870 6.556505 4.572188 44 H 2.821719 5.160986 2.696368 3.633610 2.562734 45 H 4.113862 4.605270 3.796781 2.539707 3.070341 46 H 4.258944 7.389702 6.180023 2.647945 3.061402 47 H 4.432671 8.586400 6.758197 3.889124 2.512491 48 H 3.076753 7.833348 5.640703 3.742948 2.474023 36 37 38 39 40 36 H 0.000000 37 H 2.336620 0.000000 38 H 4.726926 2.457394 0.000000 39 H 6.291876 4.957334 4.303460 0.000000 40 H 4.747498 4.298094 4.956552 2.472111 0.000000 41 H 8.219322 8.790140 10.065089 7.332914 5.455496 42 H 11.095120 12.212086 13.878756 11.571588 9.507859 43 H 9.719389 11.123968 13.085594 11.529233 9.238683 44 H 5.985722 7.000087 8.945259 8.242255 6.075877 45 H 4.836346 5.447278 7.241050 6.598754 4.561166 46 H 5.816688 6.899148 8.475778 6.380837 4.040745 47 H 5.393010 7.007436 8.908448 7.556086 5.157884 48 H 6.714282 8.125842 9.936804 8.085835 5.700279 41 42 43 44 45 41 H 0.000000 42 H 4.287887 0.000000 43 H 4.950469 2.518492 0.000000 44 H 4.475697 5.984666 4.538868 0.000000 45 H 4.538457 7.176794 6.087551 1.771955 0.000000 46 H 3.518093 6.436049 6.082729 4.762110 4.411265 47 H 4.911928 6.909446 6.005933 4.906949 4.853006 48 H 3.563940 5.172211 4.573797 4.424199 4.756249 46 47 48 46 H 0.000000 47 H 1.775967 0.000000 48 H 1.774637 1.771161 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2319153 0.0729736 0.0655466 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.4810950099 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4386385772 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-13308.chk" B after Tr= 0.000124 -0.000056 0.000044 Rot= 1.000000 0.000002 0.000001 -0.000003 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40494828. Iteration 1 A*A^-1 deviation from unit magnitude is 6.99D-15 for 3653. Iteration 1 A*A^-1 deviation from orthogonality is 2.39D-15 for 3522 705. Iteration 1 A^-1*A deviation from unit magnitude is 6.99D-15 for 3653. Iteration 1 A^-1*A deviation from orthogonality is 1.65D-15 for 3665 3664. Error on total polarization charges = 0.01037 SCF Done: E(RwB97XD) = -1794.99735037 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 -0.000000224 0.000002360 -0.000002370 2 9 0.000000004 0.000001170 0.000001283 3 9 -0.000002294 -0.000000914 -0.000000039 4 8 -0.000000680 0.000005745 -0.000008878 5 7 0.000002390 0.000000454 0.000000744 6 7 0.000007990 0.000001655 0.000003825 7 7 -0.000004332 -0.000007716 0.000003150 8 7 -0.000006811 0.000001861 0.000004642 9 7 0.000003132 -0.000007564 0.000004052 10 6 0.000005695 -0.000003585 -0.000003086 11 6 -0.000001217 0.000006736 -0.000004412 12 6 0.000000940 0.000002139 0.000000486 13 6 -0.000003188 -0.000008541 -0.000005426 14 6 0.000004773 0.000001286 0.000000788 15 6 0.000001130 0.000002600 0.000000879 16 6 -0.000003825 0.000003332 0.000001268 17 6 0.000000391 0.000003478 0.000000334 18 6 0.000007769 -0.000004470 -0.000003681 19 6 -0.000003397 0.000005500 -0.000011447 20 6 0.000003578 0.000003415 -0.000001887 21 6 0.000001405 0.000000445 0.000002718 22 6 -0.000004772 -0.000001338 0.000002040 23 6 0.000003380 -0.000004676 0.000003317 24 6 -0.000000834 -0.000002646 -0.000005691 25 6 -0.000001106 -0.000001748 -0.000001352 26 6 -0.000002720 -0.000001938 -0.000000721 27 6 -0.000000053 0.000000036 -0.000000207 28 6 -0.000001367 0.000002802 -0.000000044 29 6 -0.000002705 -0.000001155 -0.000000027 30 6 0.000003070 0.000002176 -0.000000384 31 6 -0.000000998 0.000003821 0.000003154 32 1 0.000003292 -0.000002014 0.000001354 33 1 0.000002457 -0.000000865 0.000000949 34 1 -0.000000065 -0.000006099 0.000006061 35 1 -0.000000908 0.000002330 0.000001734 36 1 -0.000000304 0.000000285 0.000004150 37 1 -0.000000002 -0.000000713 0.000001114 38 1 0.000000117 -0.000001074 -0.000001014 39 1 -0.000001130 -0.000002808 -0.000001555 40 1 -0.000001290 -0.000001112 0.000000498 41 1 0.000000549 -0.000002210 0.000000772 42 1 -0.000001043 0.000000248 0.000000605 43 1 -0.000000408 0.000001843 0.000001417 44 1 0.000000333 0.000000214 -0.000001272 45 1 0.000000608 0.000002165 0.000002060 46 1 -0.000003708 0.000001598 -0.000000408 47 1 -0.000001913 0.000001856 0.000000994 48 1 -0.000001709 0.000001639 -0.000000492 ------------------------------------------------------------------- Cartesian Forces: Max 0.000011447 RMS 0.000003193 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000008132 RMS 0.000001846 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= 3.49D-10 DEPred=-1.99D-09 R=-1.76D-01 Trust test=-1.76D-01 RLast= 7.01D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 ITU= 0 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 ITU= 0 -1 0 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 ITU= 0 -1 -1 0 0 0 -1 0 0 0 -1 0 0 -1 0 0 -1 0 -1 0 ITU= -1 -1 0 -1 0 -1 0 0 0 0 -1 -1 0 -1 0 -1 0 0 -1 0 Eigenvalues --- 0.00031 0.00188 0.00316 0.00332 0.00359 Eigenvalues --- 0.00491 0.00736 0.00835 0.01023 0.01211 Eigenvalues --- 0.01359 0.01437 0.01587 0.01677 0.01768 Eigenvalues --- 0.01807 0.01915 0.01993 0.02046 0.02081 Eigenvalues --- 0.02142 0.02184 0.02206 0.02251 0.02281 Eigenvalues --- 0.02302 0.02428 0.02458 0.02539 0.02670 Eigenvalues --- 0.02788 0.03130 0.03328 0.03909 0.03969 Eigenvalues --- 0.04199 0.04475 0.04741 0.04873 0.05080 Eigenvalues --- 0.05361 0.05496 0.06038 0.06146 0.06657 Eigenvalues --- 0.06778 0.07092 0.08250 0.08407 0.09579 Eigenvalues --- 0.10410 0.11569 0.12790 0.12867 0.13226 Eigenvalues --- 0.13765 0.13799 0.14260 0.14547 0.14897 Eigenvalues --- 0.15230 0.15448 0.15817 0.15968 0.16065 Eigenvalues --- 0.16224 0.16501 0.16764 0.17235 0.18456 Eigenvalues --- 0.18792 0.20098 0.20294 0.20586 0.21182 Eigenvalues --- 0.21556 0.21896 0.22190 0.22344 0.22702 Eigenvalues --- 0.23171 0.23408 0.24352 0.25004 0.25207 Eigenvalues --- 0.25944 0.26931 0.28155 0.29097 0.29867 Eigenvalues --- 0.30300 0.30575 0.31261 0.32187 0.32816 Eigenvalues --- 0.33315 0.33485 0.33776 0.33961 0.34411 Eigenvalues --- 0.34594 0.34852 0.35100 0.35340 0.35470 Eigenvalues --- 0.35565 0.35640 0.35698 0.36122 0.36324 Eigenvalues --- 0.36581 0.36733 0.37317 0.37790 0.38172 Eigenvalues --- 0.38651 0.39926 0.40445 0.41990 0.42995 Eigenvalues --- 0.43477 0.44888 0.45670 0.46210 0.46514 Eigenvalues --- 0.46972 0.47138 0.48328 0.48860 0.49464 Eigenvalues --- 0.50285 0.50987 0.53117 0.53401 0.56913 Eigenvalues --- 0.59056 0.63998 1.23797 En-DIIS/RFO-DIIS IScMMF= 0 using points: 231 230 229 228 227 RFO step: Lambda=-1.62753079D-09. DidBck=T Rises=F RFO-DIIS coefs: 0.01344 0.01501 0.39238 0.57762 0.00154 Iteration 1 RMS(Cart)= 0.00007001 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27540 0.00000 -0.00001 0.00000 -0.00001 3.27539 R2 3.24656 0.00000 0.00001 0.00000 0.00001 3.24657 R3 2.55986 0.00000 0.00000 0.00000 0.00000 2.55986 R4 2.54146 0.00000 0.00000 0.00000 0.00000 2.54146 R5 2.65407 0.00000 -0.00001 0.00000 -0.00001 2.65407 R6 1.84108 0.00001 0.00002 0.00000 0.00002 1.84110 R7 2.55557 0.00001 0.00001 0.00000 0.00001 2.55559 R8 2.54012 0.00000 0.00000 0.00000 0.00000 2.54013 R9 2.73568 0.00000 0.00000 0.00000 0.00001 2.73568 R10 2.49454 0.00000 0.00000 0.00000 0.00000 2.49454 R11 2.56897 0.00000 0.00000 0.00000 0.00000 2.56897 R12 2.49731 0.00000 -0.00001 0.00000 -0.00001 2.49730 R13 2.46222 0.00000 0.00000 0.00000 0.00000 2.46222 R14 2.60717 0.00000 -0.00002 0.00000 -0.00002 2.60716 R15 2.19181 0.00001 0.00001 0.00000 0.00001 2.19181 R16 2.04248 0.00000 0.00000 0.00000 0.00000 2.04249 R17 2.04181 0.00000 0.00000 0.00000 0.00000 2.04181 R18 2.93577 0.00001 0.00003 0.00000 0.00002 2.93579 R19 2.06050 0.00000 0.00000 0.00000 0.00000 2.06050 R20 2.06039 0.00000 0.00000 0.00000 0.00000 2.06040 R21 2.95524 0.00000 -0.00002 0.00000 -0.00002 2.95522 R22 2.88414 0.00000 0.00000 0.00000 0.00000 2.88413 R23 2.90171 0.00000 0.00000 0.00000 0.00000 2.90170 R24 2.84683 0.00000 0.00000 0.00000 0.00000 2.84683 R25 2.06379 0.00000 0.00000 0.00000 0.00000 2.06379 R26 2.06365 0.00000 0.00000 0.00000 -0.00001 2.06364 R27 2.06424 0.00000 0.00000 0.00000 0.00000 2.06424 R28 2.06410 0.00000 0.00000 0.00000 0.00000 2.06410 R29 2.58134 0.00000 0.00001 0.00000 0.00001 2.58135 R30 2.04048 0.00000 0.00001 0.00000 0.00001 2.04049 R31 2.78674 0.00000 0.00000 0.00000 0.00000 2.78674 R32 2.71260 0.00000 -0.00001 0.00000 -0.00001 2.71258 R33 2.64608 0.00000 0.00001 0.00000 0.00001 2.64609 R34 2.64536 0.00000 0.00000 0.00000 -0.00001 2.64535 R35 2.61841 0.00000 0.00000 0.00000 0.00000 2.61841 R36 2.04921 0.00000 0.00000 0.00000 0.00000 2.04922 R37 2.64502 0.00000 0.00001 0.00000 0.00001 2.64503 R38 2.04820 0.00000 0.00000 0.00000 0.00000 2.04820 R39 2.64399 0.00000 0.00001 0.00000 0.00001 2.64400 R40 2.61939 0.00000 0.00000 0.00000 0.00000 2.61939 R41 2.04843 0.00000 0.00000 0.00000 0.00000 2.04843 R42 2.04765 0.00000 0.00000 0.00000 0.00000 2.04765 R43 2.63380 0.00000 0.00000 0.00000 0.00000 2.63380 R44 2.63594 0.00000 0.00000 0.00000 0.00000 2.63595 R45 2.61785 0.00000 0.00000 0.00000 0.00000 2.61785 R46 2.04399 0.00000 0.00001 0.00000 0.00001 2.04399 R47 2.61718 0.00000 0.00000 0.00000 0.00000 2.61717 R48 2.62747 0.00000 0.00000 0.00000 0.00000 2.62746 R49 2.04688 0.00000 0.00000 0.00000 0.00000 2.04688 R50 2.61596 0.00000 0.00000 0.00000 0.00000 2.61597 R51 2.04730 0.00000 0.00000 0.00000 0.00000 2.04730 A1 1.56333 0.00000 0.00000 0.00000 0.00000 1.56332 A2 1.86062 0.00000 0.00002 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-0.02212 0.00000 -0.00002 0.00000 -0.00003 -0.02215 D106 3.10871 0.00000 0.00001 0.00000 0.00000 3.10871 D107 -3.13279 0.00000 -0.00001 0.00000 -0.00001 -3.13280 D108 -0.00196 0.00000 0.00002 0.00000 0.00003 -0.00193 D109 3.13915 0.00000 0.00002 0.00000 0.00002 3.13917 D110 -0.00043 0.00000 0.00000 0.00000 0.00000 -0.00043 D111 0.00235 0.00000 0.00001 0.00000 0.00001 0.00235 D112 -3.13723 0.00000 -0.00002 0.00000 -0.00002 -3.13725 D113 -3.14043 0.00000 0.00001 0.00000 0.00001 -3.14042 D114 0.00063 0.00000 0.00000 0.00000 0.00000 0.00062 D115 -0.00086 0.00000 0.00003 0.00000 0.00003 -0.00083 D116 3.14020 0.00000 0.00002 0.00000 0.00002 3.14022 D117 0.00072 0.00000 -0.00003 0.00000 -0.00003 0.00069 D118 3.14117 0.00000 -0.00001 0.00000 -0.00001 3.14116 D119 -3.14033 0.00000 -0.00002 0.00000 -0.00002 -3.14035 D120 0.00011 0.00000 0.00000 0.00000 0.00001 0.00012 D121 3.13173 0.00000 0.00004 0.00000 0.00004 3.13176 D122 0.00071 0.00000 0.00001 0.00000 0.00000 0.00071 D123 -0.00874 0.00000 0.00001 0.00000 0.00001 -0.00873 D124 -3.13976 0.00000 -0.00002 0.00000 -0.00002 -3.13978 Item Value Threshold Converged? Maximum Force 0.000008 0.000002 NO RMS Force 0.000002 0.000001 NO Maximum Displacement 0.000282 0.000006 NO RMS Displacement 0.000070 0.000004 NO Predicted change in Energy=-2.300928D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992898 7.927713 6.677256 2 9 0 -2.007042 10.812310 2.835633 3 9 0 2.412050 9.469476 -0.000101 4 8 0 1.072982 8.393438 4.471214 5 7 0 1.117248 11.169699 5.084436 6 7 0 2.151747 10.906561 5.914763 7 7 0 2.699661 12.550843 4.462376 8 7 0 -0.511387 7.358182 6.486227 9 7 0 3.789801 4.281860 11.978572 10 6 0 3.071500 11.759330 5.503202 11 6 0 1.464079 12.145303 4.227278 12 6 0 -0.104895 10.396146 5.145303 13 6 0 -0.064489 9.169025 4.193428 14 6 0 -1.365201 8.319444 4.372162 15 6 0 -1.373765 7.104239 3.433539 16 6 0 -1.499386 7.859310 5.800361 17 6 0 -2.209257 7.235684 8.040549 18 6 0 -0.890945 7.007110 7.765333 19 6 0 2.997859 4.744225 11.268419 20 6 0 0.109687 6.428977 8.681394 21 6 0 -0.108379 6.398466 10.064221 22 6 0 0.832842 5.843616 10.916356 23 6 0 2.017519 5.316161 10.389610 24 6 0 2.251277 5.348903 9.010522 25 6 0 1.300592 5.902580 8.167331 26 6 0 0.062452 9.652382 2.751349 27 6 0 1.187986 9.325471 1.997135 28 6 0 1.313264 9.799695 0.701568 29 6 0 0.352940 10.600270 0.105800 30 6 0 -0.775610 10.932565 0.846848 31 6 0 -0.899279 10.457731 2.141280 32 1 0 4.042568 11.816665 5.974314 33 1 0 0.794623 12.524693 3.468778 34 1 0 0.904674 7.946530 5.320416 35 1 0 -2.219802 8.957033 4.135845 36 1 0 -2.757770 7.022079 8.945771 37 1 0 -1.011544 6.825606 10.485843 38 1 0 0.658266 5.825469 11.985913 39 1 0 3.169987 4.940397 8.605416 40 1 0 1.475403 5.924243 7.098176 41 1 0 1.961304 8.705462 2.430149 42 1 0 0.485445 10.953809 -0.909429 43 1 0 -1.558942 11.555828 0.432531 44 1 0 -0.946217 11.045178 4.900683 45 1 0 -0.210303 10.061449 6.177608 46 1 0 -0.494588 6.482325 3.614663 47 1 0 -2.270370 6.502879 3.599951 48 1 0 -1.365048 7.426646 2.389965 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.904169 0.000000 3 F 8.727977 5.419683 0.000000 4 O 4.649183 4.244127 4.789950 0.000000 5 N 5.471822 3.866009 5.515414 2.843523 0.000000 6 N 5.993521 5.175465 6.092502 3.092467 1.352358 7 N 7.660565 5.274642 5.430585 4.464323 2.190559 8 N 2.553184 5.243549 7.421354 2.764463 4.375514 9 N 9.348861 12.642922 13.126239 8.980345 10.105146 10 C 7.268879 5.814151 5.997054 4.048246 2.083778 11 C 6.607200 3.970167 5.092096 3.780073 1.344178 12 C 4.096413 3.020915 5.802492 2.419221 1.447660 13 C 4.035571 2.884008 4.879467 1.404471 2.488593 14 C 2.848913 2.997876 5.891255 2.441316 3.846277 15 C 3.717714 3.808979 5.631752 2.953875 5.045649 16 C 1.733262 4.215155 7.178950 2.944318 4.279953 17 C 1.718012 6.318567 9.539305 4.985342 5.939756 18 C 2.539611 6.326702 8.790619 4.078006 5.342957 19 C 8.191614 11.531806 12.233181 7.951346 9.114003 20 C 3.986077 7.607041 9.482292 4.744751 6.035539 21 C 4.704315 8.679828 10.820085 6.054524 7.004647 22 C 6.078628 9.902067 11.610762 6.935353 7.903122 23 C 6.760625 10.171888 11.196061 6.737150 7.951054 24 C 6.292516 9.279620 9.909405 5.591323 7.112091 25 C 4.975494 7.966987 8.981371 4.462898 6.105767 26 C 5.265206 2.373887 3.622781 2.358824 2.976263 27 C 6.429389 3.622426 2.346917 2.646314 3.596889 28 C 7.599750 4.074807 1.344884 4.030574 4.596180 29 C 7.843546 3.614757 2.351562 4.944230 5.069047 30 C 6.923810 2.342254 3.608203 4.795882 4.647181 31 C 5.599938 1.354618 4.065349 3.685066 3.638056 32 H 8.069439 6.888964 6.622804 4.774540 3.125372 33 H 6.765490 3.344017 4.897300 4.260238 2.133178 34 H 4.127037 4.781728 5.735804 0.974268 3.238779 35 H 2.848850 2.275493 6.230786 3.357461 4.114805 36 H 2.453899 7.229331 10.618164 6.047888 6.865014 37 H 4.432352 8.683924 11.343107 6.555845 7.251075 38 H 6.777334 10.756396 12.649864 7.952179 8.740814 39 H 7.114984 9.724782 9.754073 5.780359 7.444141 40 H 4.914955 7.361378 7.989463 3.627643 5.630118 41 H 6.571676 4.511207 2.587084 2.247759 3.718889 42 H 8.877720 4.500890 2.596523 5.987656 6.030938 43 H 7.363154 2.555096 4.506530 5.765301 5.380642 44 H 4.130823 2.333239 6.146420 3.360555 2.075369 45 H 3.541936 3.867926 6.737303 2.709402 2.045882 46 H 4.208346 4.652222 5.517076 2.615972 5.170080 47 H 3.467276 4.384599 6.609547 3.938441 5.954734 48 H 4.613223 3.474694 4.914472 3.348176 5.237597 6 7 8 9 10 6 N 0.000000 7 N 2.261261 0.000000 8 N 4.473236 6.431993 0.000000 9 N 9.129056 11.227541 7.624292 0.000000 10 C 1.320054 1.359439 5.759645 9.917607 0.000000 11 C 2.203400 1.321514 5.649942 11.283850 2.088243 12 C 2.438242 3.602033 3.345525 9.962265 3.475031 13 C 3.300564 4.376020 2.955638 9.967367 4.273127 14 C 4.630520 5.868219 2.474327 10.036613 5.726813 15 C 5.748335 6.878721 3.182308 10.375251 6.761195 16 C 4.757058 6.436823 1.302952 8.885040 6.015934 17 C 6.083803 8.071661 2.305143 7.760271 7.401884 18 C 5.280938 7.384779 1.379648 6.862052 6.588004 19 C 8.206822 10.361198 6.482048 1.159858 9.080465 20 C 5.645620 7.873076 2.463314 5.387461 6.876475 21 C 6.530627 8.781657 3.726327 4.831208 7.723560 22 C 7.238015 9.493459 4.871027 3.508702 8.325232 23 C 7.162042 9.377529 5.079529 2.595296 8.154893 24 C 6.362484 8.529632 4.247538 3.509267 7.353070 25 C 5.553229 7.738442 2.868477 4.832024 6.673471 26 C 3.993157 4.275928 4.420629 11.308284 4.589803 27 C 4.333185 4.331928 5.187489 11.482009 4.665169 28 C 5.394961 4.861542 6.538549 12.796506 5.476062 29 C 6.088807 5.318985 7.208887 13.881536 6.153531 30 C 5.852679 5.269571 6.681962 13.747368 6.096345 31 C 4.873333 4.766653 5.351283 12.526020 5.363186 32 H 2.099296 2.151365 6.393640 9.637857 1.080837 33 H 3.231559 2.148742 6.124009 12.220146 3.147830 34 H 3.266530 5.015766 1.926266 8.129256 4.389303 35 H 5.106432 6.101083 3.316520 10.930734 6.141694 36 H 6.955542 8.969483 3.347918 7.718638 8.262761 37 H 6.896041 9.101293 4.065799 5.634873 8.114160 38 H 8.056478 10.295705 5.827850 3.491317 9.113722 39 H 6.623560 8.677838 4.887654 3.492280 7.492081 40 H 5.165404 7.235888 2.525470 5.645540 6.256173 41 H 4.125971 4.411584 4.937725 10.681013 4.472393 42 H 7.024841 6.025742 8.283595 14.884027 6.961206 43 H 6.651739 5.946883 7.440755 14.657105 6.869797 44 H 3.262660 3.968825 4.036949 10.875148 4.124935 45 H 2.522416 4.196069 2.737435 9.113489 3.756042 46 H 5.645123 6.910048 3.002214 9.651581 6.643067 47 H 6.656266 7.875459 3.486568 10.576384 7.732284 48 H 6.074690 6.861061 4.184828 11.331528 6.938830 11 12 13 14 15 11 C 0.000000 12 C 2.522696 0.000000 13 C 3.346027 1.553553 0.000000 14 C 4.760569 2.549277 1.563837 0.000000 15 C 5.839153 3.921329 2.560269 1.535516 0.000000 16 C 5.443019 2.968037 2.521214 1.506480 2.487521 17 C 7.220719 4.774862 4.810216 3.917145 4.684001 18 C 6.668208 4.355227 4.256220 3.668889 4.359700 19 C 10.329864 8.891785 8.888888 8.909368 9.277182 20 C 7.372239 5.318686 5.261183 4.931394 5.495142 21 C 8.340783 6.338550 6.491852 6.137532 6.787139 22 C 9.211595 7.410124 7.553894 7.334003 7.902584 23 C 9.215086 7.603529 7.587621 7.528093 7.942604 24 C 8.348063 6.779833 6.569665 6.589189 6.879307 25 C 7.383924 5.594657 5.322125 5.229818 5.568209 26 C 3.218319 2.512410 1.526218 2.538101 3.003521 27 C 3.605721 3.567751 2.533154 3.629271 3.682349 28 C 4.237364 4.702522 3.806446 4.778973 4.685006 29 C 4.539641 5.064373 4.351024 5.133812 5.126168 30 C 4.232523 4.383414 3.849073 4.427624 4.658845 31 C 3.575577 3.107892 2.562996 3.125091 3.625049 32 H 3.131892 4.461679 5.200911 6.636371 7.615718 33 H 1.080477 2.854921 3.538884 4.813010 5.838190 34 H 4.374652 2.655280 1.924544 2.488089 3.075881 35 H 4.872823 2.750070 2.166480 1.092112 2.154498 36 H 8.144667 5.732856 5.869234 4.953817 5.683918 37 H 8.578900 6.487846 6.781078 6.303469 7.067095 38 H 10.039225 8.262411 8.510262 8.263385 8.882989 39 H 8.601679 7.243096 6.914388 7.064441 7.216384 40 H 6.851553 5.129228 4.619246 4.608381 4.789542 41 H 3.912725 3.807841 2.725413 3.871183 3.833196 42 H 5.363129 6.108950 5.433878 6.185465 6.094032 43 H 4.887356 5.066491 4.698358 5.102197 5.371870 44 H 2.733729 1.090368 2.190344 2.807937 4.226855 45 H 3.309046 1.090315 2.180517 2.761885 4.198649 46 H 6.023371 4.220511 2.781781 2.169511 1.092032 47 H 6.795336 4.715392 3.510906 2.171531 1.092349 48 H 5.800466 4.242382 2.824857 2.173981 1.092277 16 17 18 19 20 16 C 0.000000 17 C 2.431309 0.000000 18 C 2.226558 1.365993 0.000000 19 C 7.734897 6.613665 5.702198 0.000000 20 C 3.596571 2.537511 1.474677 4.227602 0.000000 21 C 4.716934 3.034777 2.503547 3.719586 1.400248 22 C 5.972915 4.411631 3.775462 2.453549 2.420879 23 C 6.316442 5.202720 4.266767 1.435438 2.792165 24 C 5.538479 4.939347 3.764798 2.453797 2.421010 25 C 4.155866 3.756632 2.486850 3.720114 1.399861 26 C 3.866642 6.243134 5.748606 10.259001 6.749668 27 C 4.882226 7.240947 6.555064 10.498579 7.364220 28 C 6.137898 8.534808 7.909099 11.834441 8.745740 29 C 6.585742 8.991414 8.551403 12.879943 9.539375 30 C 5.874184 8.214110 7.955371 12.694241 9.079987 31 C 4.527780 6.848284 6.598244 11.451485 7.747385 32 H 6.812061 8.021223 7.118927 8.895975 7.198821 33 H 5.697767 7.609073 7.193417 11.234960 8.049737 34 H 2.453052 4.195354 3.175591 7.072123 3.772419 35 H 2.120050 4.267302 4.329116 9.790064 5.699089 36 H 3.489712 1.079778 2.208777 6.611397 2.940064 37 H 4.822891 2.753570 2.729224 4.584744 2.161136 38 H 6.859520 5.077134 4.648615 2.675365 3.403675 39 H 6.179922 5.875685 4.633380 2.675761 3.403980 40 H 3.778648 4.023017 2.686504 4.593609 2.150934 41 H 4.904149 7.143557 6.283622 9.740681 6.905718 42 H 7.650933 10.059224 9.629246 13.898603 10.611277 43 H 6.517775 8.773169 8.654885 13.585980 9.854576 44 H 3.356362 5.095711 4.951289 9.788044 6.059540 45 H 2.579431 3.930816 3.509008 8.030040 4.423370 46 H 2.771820 4.805841 4.202447 8.590586 5.102917 47 H 2.697430 4.501072 4.416726 9.468501 5.611702 48 H 3.440356 5.716490 5.412519 10.249746 6.538522 21 22 23 24 25 21 C 0.000000 22 C 1.385601 0.000000 23 C 2.407635 1.399689 0.000000 24 C 2.789237 2.426706 1.399142 0.000000 25 C 2.414394 2.789159 2.407571 1.386121 0.000000 26 C 8.005951 9.042541 8.998230 7.904944 6.702751 27 C 8.679044 9.581333 9.337898 8.132114 7.056924 28 C 10.062242 10.964637 10.698421 9.472494 8.421715 29 C 10.818416 11.820499 11.681155 10.510691 9.378413 30 C 10.293843 11.396469 11.419714 10.343350 9.121449 31 C 8.937346 10.064406 10.147828 9.122095 7.867790 32 H 7.957046 8.390675 8.114938 7.366087 6.877802 33 H 9.046874 10.005232 10.067588 9.182850 8.135403 34 H 5.091804 5.978458 5.818419 4.709341 3.526955 35 H 6.793381 8.061473 8.385727 7.534695 6.162446 36 H 2.942634 4.261980 5.272401 5.281502 4.281303 37 H 1.084398 2.133402 3.385691 3.873399 3.401977 38 H 2.146851 1.083862 2.157578 3.408482 3.872996 39 H 3.873211 3.408591 2.157019 1.083981 2.147638 40 H 3.395686 3.872711 3.390751 2.142444 1.083569 41 H 8.239228 9.026589 8.651216 7.392691 6.419341 42 H 11.896419 12.887357 12.720009 11.529899 10.419547 43 H 11.021432 12.176231 12.282831 11.252805 9.998164 44 H 6.996858 8.149210 8.469574 7.717661 6.493493 45 H 5.341685 6.429153 6.724725 6.024357 4.851598 46 H 6.461656 7.448809 7.319189 6.159523 4.928039 47 H 6.817030 7.974606 8.117498 7.145015 5.828644 48 H 7.844143 8.946287 8.938134 7.824743 6.542658 26 27 28 29 30 26 C 0.000000 27 C 1.393749 0.000000 28 C 2.405792 1.385308 0.000000 29 C 2.825209 2.428902 1.384949 0.000000 30 C 2.443018 2.785968 2.380734 1.390394 0.000000 31 C 1.394883 2.378963 2.720502 2.394065 1.384310 32 H 5.559942 5.492963 6.270496 7.037929 7.091360 33 H 3.049745 3.543372 3.918169 3.899758 3.446015 34 H 3.196776 3.609147 4.993488 5.876986 5.634941 35 H 2.758446 4.040154 4.998690 5.055738 4.099502 36 H 7.296781 8.316138 9.604965 10.031204 9.209420 37 H 8.304609 9.118411 10.487230 11.129025 10.480124 38 H 10.013862 10.597466 11.981650 12.807382 12.337633 39 H 8.132016 8.174753 9.462083 10.593083 10.567364 40 H 5.898335 6.137718 7.480776 8.486370 8.320423 41 H 2.146035 1.081634 2.145995 3.402900 3.867496 42 H 3.908188 3.404874 2.147691 1.083161 2.162226 43 H 3.410123 3.868862 3.377270 2.162206 1.083386 44 H 2.752622 3.992844 4.928392 4.987650 4.058985 45 H 3.461355 4.469142 5.690060 6.121636 5.430968 46 H 3.332397 3.678441 4.770681 5.476120 5.248276 47 H 4.010181 4.743023 5.666750 5.989946 5.425495 48 H 2.668756 3.205906 3.956691 4.270923 3.875579 31 32 33 34 35 31 C 0.000000 32 H 6.400055 0.000000 33 H 2.983938 4.162711 0.000000 34 H 4.434781 5.025127 4.939660 0.000000 35 H 2.823856 7.125640 4.718043 3.490943 0.000000 36 H 7.845941 8.835282 8.537898 5.235581 5.212375 37 H 9.101466 8.414785 9.218516 5.622277 6.806273 38 H 10.990932 9.137135 10.836963 6.999176 8.928244 39 H 9.422577 7.413984 9.463031 4.995969 8.072191 40 H 7.124777 6.524879 7.563196 2.752419 5.623857 41 H 3.367021 5.154838 4.126308 3.169556 4.522647 42 H 3.386795 7.796382 4.661756 6.930401 6.063025 43 H 2.135602 7.883928 3.961914 6.556512 4.572199 44 H 2.821631 5.160993 2.696264 3.633674 2.562683 45 H 4.113839 4.605326 3.796736 2.539849 3.070280 46 H 4.258930 7.389785 6.180093 2.647910 3.061401 47 H 4.432659 8.586449 6.758226 3.889092 2.512491 48 H 3.076729 7.833399 5.640753 3.742922 2.474023 36 37 38 39 40 36 H 0.000000 37 H 2.336607 0.000000 38 H 4.726906 2.457386 0.000000 39 H 6.291863 4.957339 4.303469 0.000000 40 H 4.747484 4.298099 4.956555 2.472112 0.000000 41 H 8.219292 8.790102 10.065033 7.332841 5.455433 42 H 11.095131 12.212096 13.878746 11.571525 9.507802 43 H 9.719430 11.124016 13.085628 11.529213 9.238659 44 H 5.985799 7.000219 8.945401 8.242362 6.075952 45 H 4.836330 5.447345 7.241156 6.598924 4.561308 46 H 5.816704 6.899145 8.475751 6.380774 4.040691 47 H 5.393044 7.007447 8.908431 7.556025 5.157830 48 H 6.714309 8.125852 9.936789 8.085778 5.700231 41 42 43 44 45 41 H 0.000000 42 H 4.287891 0.000000 43 H 4.950474 2.518492 0.000000 44 H 4.475654 5.984597 4.538786 0.000000 45 H 4.538505 7.176801 6.087520 1.771956 0.000000 46 H 3.518070 6.435996 6.082700 4.762083 4.411308 47 H 4.911911 6.909399 6.005911 4.906909 4.853000 48 H 3.563931 5.172157 4.573761 4.424127 4.756245 46 47 48 46 H 0.000000 47 H 1.775961 0.000000 48 H 1.774634 1.771162 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2319120 0.0729732 0.0655470 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.4765651222 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4341089230 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-13308.chk" B after Tr= -0.000037 0.000008 0.000000 Rot= 1.000000 0.000000 0.000000 0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 8.44D-15 for 917. Iteration 1 A*A^-1 deviation from orthogonality is 2.69D-15 for 3670 3580. Iteration 1 A^-1*A deviation from unit magnitude is 8.44D-15 for 917. Iteration 1 A^-1*A deviation from orthogonality is 2.06D-15 for 3667 3569. Error on total polarization charges = 0.01037 SCF Done: E(RwB97XD) = -1794.99735037 A.U. after 5 cycles NFock= 5 Conv=0.35D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000240 0.000001879 0.000001176 2 9 0.000000251 0.000002013 0.000001495 3 9 -0.000001588 -0.000000580 -0.000000574 4 8 -0.000000624 0.000000191 -0.000001067 5 7 0.000000754 -0.000001033 0.000000305 6 7 0.000001228 -0.000000731 -0.000001398 7 7 0.000002192 -0.000001140 -0.000000330 8 7 -0.000000945 0.000000524 -0.000000855 9 7 0.000000156 -0.000003055 -0.000001745 10 6 0.000002449 -0.000001635 -0.000000414 11 6 0.000002071 -0.000001111 0.000000450 12 6 0.000001506 0.000001206 0.000000435 13 6 0.000000006 -0.000000343 0.000000490 14 6 -0.000000649 0.000001588 0.000000481 15 6 -0.000001864 0.000001052 0.000000279 16 6 0.000000340 0.000001479 0.000000944 17 6 -0.000000042 0.000001242 0.000000666 18 6 0.000000160 0.000000504 0.000000560 19 6 -0.000000247 -0.000002689 -0.000001943 20 6 -0.000000027 -0.000000135 0.000000012 21 6 0.000000452 -0.000000375 0.000000401 22 6 0.000000256 -0.000000895 -0.000000429 23 6 -0.000000025 -0.000001609 -0.000000550 24 6 -0.000000703 -0.000001667 -0.000001844 25 6 0.000000055 -0.000001324 -0.000000987 26 6 -0.000000169 0.000000663 0.000000162 27 6 -0.000001446 0.000000062 0.000000294 28 6 -0.000000757 0.000000133 -0.000000762 29 6 -0.000000970 0.000000720 0.000000492 30 6 -0.000000377 0.000001510 0.000000772 31 6 0.000000520 0.000000848 0.000000680 32 1 0.000002452 -0.000002510 -0.000001008 33 1 0.000001755 -0.000000123 0.000000385 34 1 -0.000000510 -0.000000435 -0.000000027 35 1 -0.000000190 0.000001695 0.000001178 36 1 0.000000278 0.000001305 0.000001263 37 1 0.000000828 0.000000036 0.000000226 38 1 0.000000849 -0.000001183 -0.000000659 39 1 -0.000001046 -0.000002276 -0.000001617 40 1 -0.000001027 -0.000000951 -0.000000731 41 1 -0.000001023 -0.000000721 -0.000000495 42 1 -0.000000926 0.000000706 0.000000254 43 1 -0.000000123 0.000001903 0.000001262 44 1 0.000001052 0.000000604 0.000001068 45 1 0.000001168 0.000000331 0.000000310 46 1 -0.000001931 0.000000791 0.000000098 47 1 -0.000001887 0.000001972 0.000000661 48 1 -0.000001921 0.000001566 0.000000637 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003055 RMS 0.000001120 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000000856 RMS 0.000000189 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= -2.15D-09 DEPred=-2.30D-09 R= 9.34D-01 Trust test= 9.34D-01 RLast= 4.02D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 0 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 ITU= 0 0 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 ITU= -1 0 -1 0 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 0 -1 ITU= 0 0 -1 -1 0 0 0 -1 0 0 0 -1 0 0 -1 0 0 -1 0 -1 ITU= 0 -1 -1 0 -1 0 -1 0 0 0 0 -1 -1 0 -1 0 -1 0 0 -1 Eigenvalues --- 0.00115 0.00224 0.00356 0.00502 0.00610 Eigenvalues --- 0.00777 0.00914 0.01159 0.01315 0.01497 Eigenvalues --- 0.01537 0.01620 0.01735 0.01832 0.01869 Eigenvalues --- 0.01972 0.02028 0.02085 0.02105 0.02149 Eigenvalues --- 0.02194 0.02213 0.02235 0.02294 0.02304 Eigenvalues --- 0.02383 0.02554 0.02672 0.02725 0.02919 Eigenvalues --- 0.03168 0.03375 0.03684 0.04152 0.04464 Eigenvalues --- 0.04716 0.04821 0.05102 0.05178 0.05274 Eigenvalues --- 0.05546 0.05815 0.05956 0.06382 0.06609 Eigenvalues --- 0.07193 0.08253 0.08538 0.08698 0.09965 Eigenvalues --- 0.11143 0.12068 0.12949 0.13255 0.13887 Eigenvalues --- 0.13953 0.14289 0.14768 0.14888 0.15121 Eigenvalues --- 0.15387 0.15614 0.15913 0.16015 0.16501 Eigenvalues --- 0.16583 0.17607 0.18311 0.19190 0.19297 Eigenvalues --- 0.19833 0.20459 0.20774 0.21575 0.21655 Eigenvalues --- 0.21733 0.22289 0.22389 0.22628 0.23583 Eigenvalues --- 0.23978 0.24324 0.24707 0.25133 0.26183 Eigenvalues --- 0.27334 0.27493 0.28717 0.29695 0.30631 Eigenvalues --- 0.31436 0.31719 0.32052 0.33337 0.33552 Eigenvalues --- 0.33930 0.34133 0.34378 0.34624 0.34879 Eigenvalues --- 0.35119 0.35187 0.35238 0.35426 0.35554 Eigenvalues --- 0.35632 0.35746 0.35983 0.36399 0.36764 Eigenvalues --- 0.37065 0.37336 0.38085 0.38405 0.38992 Eigenvalues --- 0.39691 0.41447 0.42454 0.43178 0.44408 Eigenvalues --- 0.44793 0.45877 0.46212 0.46571 0.47841 Eigenvalues --- 0.48353 0.48513 0.49107 0.49441 0.51004 Eigenvalues --- 0.51163 0.53538 0.54101 0.57347 0.58306 Eigenvalues --- 0.59479 0.64741 1.24872 En-DIIS/RFO-DIIS IScMMF= 0 using points: 232 231 230 229 228 RFO step: Lambda=-1.69811151D-11. DidBck=T Rises=F RFO-DIIS coefs: 0.16952 0.00787 0.00577 0.38135 0.43550 Iteration 1 RMS(Cart)= 0.00000974 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27539 0.00000 0.00000 0.00000 0.00000 3.27539 R2 3.24657 0.00000 0.00000 0.00000 0.00000 3.24657 R3 2.55986 0.00000 0.00000 0.00000 0.00000 2.55986 R4 2.54146 0.00000 0.00000 0.00000 0.00000 2.54146 R5 2.65407 0.00000 0.00000 0.00000 0.00000 2.65406 R6 1.84110 0.00000 0.00000 0.00000 0.00000 1.84110 R7 2.55559 0.00000 0.00000 0.00000 0.00000 2.55559 R8 2.54013 0.00000 0.00000 0.00000 0.00000 2.54013 R9 2.73568 0.00000 0.00000 0.00000 0.00000 2.73568 R10 2.49454 0.00000 0.00000 0.00000 0.00000 2.49454 R11 2.56897 0.00000 0.00000 0.00000 0.00000 2.56897 R12 2.49730 0.00000 0.00000 0.00000 0.00000 2.49730 R13 2.46222 0.00000 0.00000 0.00000 0.00000 2.46222 R14 2.60716 0.00000 0.00000 0.00000 0.00000 2.60716 R15 2.19181 0.00000 0.00000 0.00000 0.00000 2.19181 R16 2.04249 0.00000 0.00000 0.00000 0.00000 2.04249 R17 2.04181 0.00000 0.00000 0.00000 0.00000 2.04180 R18 2.93579 0.00000 0.00000 0.00000 0.00000 2.93579 R19 2.06050 0.00000 0.00000 0.00000 0.00000 2.06050 R20 2.06040 0.00000 0.00000 0.00000 0.00000 2.06040 R21 2.95522 0.00000 0.00000 0.00000 0.00000 2.95522 R22 2.88413 0.00000 0.00000 0.00000 0.00000 2.88413 R23 2.90170 0.00000 0.00000 0.00000 0.00000 2.90171 R24 2.84683 0.00000 0.00000 0.00000 0.00000 2.84683 R25 2.06379 0.00000 0.00000 0.00000 0.00000 2.06379 R26 2.06364 0.00000 0.00000 0.00000 0.00000 2.06364 R27 2.06424 0.00000 0.00000 0.00000 0.00000 2.06424 R28 2.06410 0.00000 0.00000 0.00000 0.00000 2.06410 R29 2.58135 0.00000 0.00000 0.00000 0.00000 2.58135 R30 2.04049 0.00000 0.00000 0.00000 0.00000 2.04049 R31 2.78674 0.00000 0.00000 0.00000 0.00000 2.78674 R32 2.71258 0.00000 0.00000 0.00000 0.00000 2.71258 R33 2.64609 0.00000 0.00000 0.00000 0.00000 2.64609 R34 2.64535 0.00000 0.00000 0.00000 0.00000 2.64535 R35 2.61841 0.00000 0.00000 0.00000 0.00000 2.61841 R36 2.04922 0.00000 0.00000 0.00000 0.00000 2.04922 R37 2.64503 0.00000 0.00000 0.00000 0.00000 2.64503 R38 2.04820 0.00000 0.00000 0.00000 0.00000 2.04820 R39 2.64400 0.00000 0.00000 0.00000 0.00000 2.64400 R40 2.61939 0.00000 0.00000 0.00000 0.00000 2.61939 R41 2.04843 0.00000 0.00000 0.00000 0.00000 2.04843 R42 2.04765 0.00000 0.00000 0.00000 0.00000 2.04765 R43 2.63380 0.00000 0.00000 0.00000 0.00000 2.63380 R44 2.63595 0.00000 0.00000 0.00000 0.00000 2.63595 R45 2.61785 0.00000 0.00000 0.00000 0.00000 2.61785 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61717 0.00000 0.00000 0.00000 0.00000 2.61717 R48 2.62746 0.00000 0.00000 0.00000 0.00000 2.62747 R49 2.04688 0.00000 0.00000 0.00000 0.00000 2.04688 R50 2.61597 0.00000 0.00000 0.00000 0.00000 2.61597 R51 2.04730 0.00000 0.00000 0.00000 0.00000 2.04730 A1 1.56332 0.00000 0.00000 0.00000 0.00000 1.56332 A2 1.86064 0.00000 0.00000 0.00000 0.00000 1.86064 A3 1.91280 0.00000 0.00000 0.00000 0.00000 1.91279 A4 2.11298 0.00000 0.00000 0.00000 0.00000 2.11298 A5 2.25553 0.00000 0.00000 0.00000 0.00000 2.25553 A6 1.78837 0.00000 0.00000 0.00000 0.00000 1.78838 A7 1.78572 0.00000 0.00000 0.00000 0.00000 1.78572 A8 1.95767 0.00000 0.00000 0.00000 0.00000 1.95767 A9 2.00894 0.00000 0.00000 0.00000 0.00000 2.00893 A10 2.12277 0.00000 0.00000 0.00000 0.00000 2.12277 A11 2.15146 0.00000 0.00000 0.00000 0.00000 2.15146 A12 1.92894 0.00000 0.00000 0.00000 0.00000 1.92894 A13 2.14437 0.00000 0.00000 0.00000 0.00000 2.14437 A14 2.20985 0.00000 0.00000 0.00000 0.00000 2.20985 A15 1.95449 0.00000 0.00000 0.00000 0.00000 1.95449 A16 1.90064 0.00000 0.00000 0.00000 0.00001 1.90065 A17 1.86028 0.00000 0.00000 0.00000 0.00000 1.86028 A18 1.93134 0.00000 0.00000 0.00000 0.00000 1.93134 A19 1.91788 0.00000 0.00000 0.00000 0.00000 1.91787 A20 1.89709 0.00000 0.00000 0.00000 0.00000 1.89709 A21 1.91354 0.00000 0.00000 0.00000 0.00000 1.91354 A22 1.92945 0.00000 0.00000 0.00000 0.00000 1.92945 A23 1.86964 0.00000 0.00000 0.00000 0.00000 1.86964 A24 1.91501 0.00000 0.00000 0.00000 0.00000 1.91501 A25 1.90809 0.00000 0.00000 0.00000 0.00000 1.90809 A26 1.92754 0.00000 0.00000 0.00000 0.00000 1.92754 A27 1.94412 0.00000 0.00000 0.00000 0.00000 1.94412 A28 1.92663 0.00000 0.00000 0.00000 0.00000 1.92663 A29 1.88490 0.00000 0.00000 0.00000 0.00000 1.88490 A30 1.91484 0.00000 0.00000 0.00000 0.00000 1.91484 A31 1.90222 0.00000 0.00000 0.00000 0.00000 1.90222 A32 1.88995 0.00000 0.00000 0.00000 0.00000 1.88994 A33 1.92285 0.00000 0.00000 0.00000 0.00000 1.92285 A34 1.92531 0.00000 0.00000 0.00000 0.00000 1.92531 A35 1.92877 0.00000 0.00000 0.00000 0.00000 1.92877 A36 1.89867 0.00000 0.00000 0.00000 0.00000 1.89867 A37 1.89667 0.00000 0.00000 0.00000 0.00000 1.89667 A38 1.89083 0.00000 0.00000 0.00000 0.00000 1.89083 A39 1.98477 0.00000 0.00000 0.00000 0.00000 1.98477 A40 2.14639 0.00000 0.00000 0.00000 0.00000 2.14639 A41 2.15193 0.00000 0.00000 0.00000 0.00000 2.15193 A42 1.92595 0.00000 0.00000 0.00000 0.00000 1.92595 A43 2.10973 0.00000 0.00000 0.00000 0.00000 2.10973 A44 2.24729 0.00000 0.00000 0.00000 0.00000 2.24728 A45 1.99295 0.00000 0.00000 0.00000 0.00000 1.99295 A46 2.08175 0.00000 0.00000 0.00000 0.00000 2.08175 A47 2.20844 0.00000 0.00000 0.00000 0.00000 2.20844 A48 2.11336 0.00000 0.00000 0.00000 0.00000 2.11336 A49 2.09043 0.00000 0.00000 0.00000 0.00000 2.09043 A50 2.07939 0.00000 0.00000 0.00000 0.00000 2.07939 A51 2.10631 0.00000 0.00000 0.00000 0.00000 2.10630 A52 2.10029 0.00000 0.00000 0.00000 0.00000 2.10029 A53 2.07645 0.00000 0.00000 0.00000 0.00000 2.07645 A54 2.08794 0.00000 0.00000 0.00000 0.00000 2.08794 A55 2.09921 0.00000 0.00000 0.00000 0.00000 2.09922 A56 2.09599 0.00000 0.00000 0.00000 0.00000 2.09599 A57 2.09185 0.00000 0.00000 0.00000 0.00000 2.09185 A58 2.09286 0.00000 0.00000 0.00000 0.00000 2.09286 A59 2.09847 0.00000 0.00000 0.00000 0.00000 2.09847 A60 2.08788 0.00000 0.00000 0.00000 0.00000 2.08788 A61 2.09572 0.00000 0.00000 0.00000 0.00000 2.09572 A62 2.09958 0.00000 0.00000 0.00000 0.00000 2.09958 A63 2.10633 0.00000 0.00000 0.00000 0.00000 2.10633 A64 2.08526 0.00000 0.00000 0.00000 0.00000 2.08526 A65 2.09157 0.00000 0.00000 0.00000 0.00000 2.09158 A66 2.09924 0.00000 0.00000 0.00000 0.00000 2.09924 A67 2.13976 0.00000 0.00000 0.00000 0.00000 2.13976 A68 2.04377 0.00000 0.00000 0.00000 0.00000 2.04377 A69 2.09303 0.00000 0.00000 0.00000 0.00000 2.09304 A70 2.08884 0.00000 0.00000 0.00000 0.00000 2.08884 A71 2.10130 0.00000 0.00000 0.00000 0.00000 2.10130 A72 2.06891 0.00000 0.00000 0.00000 0.00000 2.06891 A73 2.07603 0.00000 0.00000 0.00000 0.00000 2.07603 A74 2.13824 0.00000 0.00000 0.00000 0.00000 2.13824 A75 2.06201 0.00000 0.00000 0.00000 0.00000 2.06201 A76 2.10255 0.00000 0.00000 0.00000 0.00000 2.10255 A77 2.11863 0.00000 0.00000 0.00000 0.00000 2.11863 A78 2.08163 0.00000 0.00000 0.00000 0.00000 2.08163 A79 2.11828 0.00000 0.00000 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D70 3.13764 0.00000 0.00000 0.00000 0.00000 3.13764 D71 3.10445 0.00000 0.00000 0.00000 0.00000 3.10444 D72 -0.02644 0.00000 0.00000 0.00000 0.00000 -0.02644 D73 2.83197 0.00000 0.00000 0.00000 0.00000 2.83197 D74 -0.30741 0.00000 0.00000 0.00000 -0.00001 -0.30741 D75 -0.32082 0.00000 0.00000 0.00000 0.00000 -0.32082 D76 2.82299 0.00000 0.00000 0.00000 -0.00001 2.82298 D77 3.13259 0.00000 0.00000 0.00000 0.00000 3.13258 D78 -0.02755 0.00000 0.00000 0.00000 0.00000 -0.02755 D79 -0.01121 0.00000 0.00000 0.00000 0.00000 -0.01121 D80 3.11184 0.00000 0.00000 0.00000 0.00000 3.11185 D81 -3.13623 0.00000 0.00000 0.00000 0.00001 -3.13622 D82 -0.00114 0.00000 0.00000 0.00000 0.00000 -0.00114 D83 0.00754 0.00000 0.00000 0.00000 0.00000 0.00754 D84 -3.14056 0.00000 0.00000 0.00000 0.00000 -3.14057 D85 0.00728 0.00000 0.00000 0.00000 0.00000 0.00728 D86 3.13921 0.00000 0.00000 0.00000 0.00000 3.13921 D87 -3.11602 0.00000 0.00000 0.00000 0.00000 -3.11603 D88 0.01590 0.00000 0.00000 0.00000 0.00000 0.01590 D89 3.13798 0.00000 0.00000 0.00000 0.00001 3.13798 D90 0.00040 0.00000 0.00000 0.00000 0.00000 0.00040 D91 0.00603 0.00000 0.00000 0.00000 0.00000 0.00603 D92 -3.13154 0.00000 0.00000 0.00000 0.00000 -3.13155 D93 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D94 0.00317 0.00000 0.00000 0.00000 0.00000 0.00317 D95 -0.00402 0.00000 0.00000 0.00000 0.00000 -0.00402 D96 3.14074 0.00000 0.00000 0.00000 0.00000 3.14074 D97 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 D98 -3.13507 0.00000 0.00000 0.00000 0.00000 -3.13507 D99 3.13841 0.00000 0.00000 0.00000 0.00000 3.13841 D100 0.00335 0.00000 0.00000 0.00000 0.00000 0.00335 D101 -3.10965 0.00000 0.00000 0.00000 0.00000 -3.10965 D102 0.02720 0.00000 0.00000 0.00000 0.00000 0.02720 D103 0.00176 0.00000 0.00000 0.00000 0.00000 0.00176 D104 3.13861 0.00000 0.00000 0.00000 0.00000 3.13861 D105 -0.02215 0.00000 0.00000 0.00000 0.00000 -0.02215 D106 3.10871 0.00000 0.00000 0.00000 0.00000 3.10871 D107 -3.13280 0.00000 0.00000 0.00000 0.00000 -3.13280 D108 -0.00193 0.00000 0.00000 0.00000 0.00000 -0.00193 D109 3.13917 0.00000 0.00000 0.00000 0.00000 3.13917 D110 -0.00043 0.00000 0.00000 0.00000 0.00000 -0.00043 D111 0.00235 0.00000 0.00000 0.00000 0.00000 0.00236 D112 -3.13725 0.00000 0.00000 0.00000 0.00000 -3.13725 D113 -3.14042 0.00000 0.00000 0.00000 0.00000 -3.14043 D114 0.00062 0.00000 0.00000 0.00000 0.00000 0.00062 D115 -0.00083 0.00000 0.00000 0.00000 0.00000 -0.00083 D116 3.14022 0.00000 0.00000 0.00000 0.00000 3.14022 D117 0.00069 0.00000 0.00000 0.00000 0.00000 0.00069 D118 3.14116 0.00000 0.00000 0.00000 0.00000 3.14116 D119 -3.14035 0.00000 0.00000 0.00000 0.00000 -3.14035 D120 0.00012 0.00000 0.00000 0.00000 0.00000 0.00012 D121 3.13176 0.00000 0.00000 0.00000 0.00000 3.13176 D122 0.00071 0.00000 0.00000 0.00000 0.00000 0.00071 D123 -0.00873 0.00000 0.00000 0.00000 0.00000 -0.00873 D124 -3.13978 0.00000 0.00000 0.00000 0.00000 -3.13978 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000059 0.000006 NO RMS Displacement 0.000010 0.000004 NO Predicted change in Energy=-2.576012D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992901 7.927700 6.677252 2 9 0 -2.007036 10.812321 2.835642 3 9 0 2.412039 9.469460 -0.000105 4 8 0 1.072985 8.393446 4.471218 5 7 0 1.117246 11.169706 5.084433 6 7 0 2.151754 10.906564 5.914747 7 7 0 2.699658 12.550846 4.462359 8 7 0 -0.511386 7.358188 6.486229 9 7 0 3.789791 4.281852 11.978579 10 6 0 3.071505 11.759332 5.503182 11 6 0 1.464073 12.145310 4.227272 12 6 0 -0.104894 10.396152 5.145307 13 6 0 -0.064487 9.169029 4.193433 14 6 0 -1.365199 8.319447 4.372164 15 6 0 -1.373757 7.104241 3.433541 16 6 0 -1.499386 7.859314 5.800363 17 6 0 -2.209259 7.235671 8.040545 18 6 0 -0.890944 7.007108 7.765332 19 6 0 2.997851 4.744217 11.268423 20 6 0 0.109689 6.428978 8.681395 21 6 0 -0.108383 6.398464 10.064221 22 6 0 0.832837 5.843613 10.916358 23 6 0 2.017515 5.316159 10.389614 24 6 0 2.251277 5.348904 9.010527 25 6 0 1.300596 5.902584 8.167334 26 6 0 0.062453 9.652387 2.751353 27 6 0 1.187983 9.325469 1.997137 28 6 0 1.313260 9.799689 0.701568 29 6 0 0.352936 10.600267 0.105801 30 6 0 -0.775609 10.932569 0.846853 31 6 0 -0.899276 10.457739 2.141286 32 1 0 4.042579 11.816661 5.974283 33 1 0 0.794612 12.524700 3.468777 34 1 0 0.904681 7.946541 5.320422 35 1 0 -2.219800 8.957034 4.135845 36 1 0 -2.757773 7.022055 8.945765 37 1 0 -1.011551 6.825599 10.485840 38 1 0 0.658256 5.825460 11.985914 39 1 0 3.169988 4.940398 8.605424 40 1 0 1.475410 5.924249 7.098179 41 1 0 1.961298 8.705457 2.430151 42 1 0 0.485440 10.953801 -0.909430 43 1 0 -1.558941 11.555834 0.432537 44 1 0 -0.946222 11.045178 4.900693 45 1 0 -0.210297 10.061455 6.177612 46 1 0 -0.494577 6.482332 3.614667 47 1 0 -2.270359 6.502878 3.599950 48 1 0 -1.365038 7.426649 2.389967 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.904175 0.000000 3 F 8.727973 5.419683 0.000000 4 O 4.649187 4.244124 4.789948 0.000000 5 N 5.471836 3.865995 5.515420 2.843521 0.000000 6 N 5.993540 5.175451 6.092494 3.092455 1.352357 7 N 7.660579 5.274623 5.430585 4.464316 2.190560 8 N 2.553185 5.243546 7.421348 2.764463 4.375516 9 N 9.348860 12.642923 13.126246 8.980351 10.105161 10 C 7.268898 5.814136 5.997047 4.048236 2.083780 11 C 6.607212 3.970150 5.092105 3.780071 1.344179 12 C 4.096426 3.020909 5.802497 2.419220 1.447659 13 C 4.035576 2.884007 4.879467 1.404470 2.488590 14 C 2.848914 2.997878 5.891247 2.441317 3.846276 15 C 3.717711 3.808987 5.631735 2.953874 5.045647 16 C 1.733263 4.215154 7.178945 2.944319 4.279954 17 C 1.718013 6.318570 9.539301 4.985345 5.939769 18 C 2.539612 6.326701 8.790614 4.078007 5.342964 19 C 8.191613 11.531807 12.233185 7.951351 9.114018 20 C 3.986078 7.607039 9.482288 4.744751 6.035545 21 C 4.704314 8.679826 10.820084 6.054525 7.004656 22 C 6.078627 9.902065 11.610763 6.935355 7.903132 23 C 6.760625 10.171887 11.196063 6.737154 7.951065 24 C 6.292517 9.279620 9.909405 5.591326 7.112100 25 C 4.975496 7.966987 8.981368 4.462900 6.105773 26 C 5.265209 2.373886 3.622780 2.358822 2.976257 27 C 6.429388 3.622425 2.346918 2.646312 3.596889 28 C 7.599748 4.074808 1.344884 4.030573 4.596181 29 C 7.843546 3.614757 2.351562 4.944228 5.069044 30 C 6.923813 2.342254 3.608203 4.795880 4.647174 31 C 5.599943 1.354619 4.065348 3.685064 3.638046 32 H 8.069459 6.888948 6.622788 4.774526 3.125373 33 H 6.765499 3.343999 4.897316 4.260239 2.133178 34 H 4.127044 4.781728 5.735802 0.974268 3.238776 35 H 2.848853 2.275496 6.230778 3.357461 4.114804 36 H 2.453900 7.229337 10.618161 6.047891 6.865032 37 H 4.432349 8.683920 11.343104 6.555846 7.251085 38 H 6.777333 10.756394 12.649867 7.952182 8.740827 39 H 7.114986 9.724784 9.754077 5.780365 7.444152 40 H 4.914957 7.361378 7.989458 3.627644 5.630122 41 H 6.571671 4.511205 2.587086 2.247755 3.718892 42 H 8.877719 4.500891 2.596521 5.987654 6.030936 43 H 7.363156 2.555096 4.506531 5.765299 5.380633 44 H 4.130827 2.333234 6.146432 3.360555 2.075371 45 H 3.541954 3.867923 6.737306 2.709400 2.045881 46 H 4.208342 4.652226 5.517058 2.615968 5.170073 47 H 3.467272 4.384610 6.609528 3.938440 5.954733 48 H 4.613221 3.474703 4.914452 3.348173 5.237591 6 7 8 9 10 6 N 0.000000 7 N 2.261259 0.000000 8 N 4.473239 6.431994 0.000000 9 N 9.129076 11.227565 7.624295 0.000000 10 C 1.320054 1.359440 5.759649 9.917631 0.000000 11 C 2.203399 1.321513 5.649942 11.283868 2.088244 12 C 2.438240 3.602032 3.345524 9.962271 3.475032 13 C 3.300556 4.376015 2.955635 9.967370 4.273120 14 C 4.630517 5.868215 2.474325 10.036615 5.726810 15 C 5.748327 6.878713 3.182307 10.375248 6.761187 16 C 4.757061 6.436824 1.302951 8.885042 6.015937 17 C 6.083823 8.071677 2.305143 7.760267 7.401905 18 C 5.280950 7.384788 1.379648 6.862051 6.588017 19 C 8.206842 10.361221 6.482050 1.159858 9.080489 20 C 5.645631 7.873086 2.463315 5.387460 6.876487 21 C 6.530645 8.781672 3.726327 4.831207 7.723579 22 C 7.238034 9.493477 4.871029 3.508702 8.325254 23 C 7.162058 9.377546 5.079531 2.595296 8.154912 24 C 6.362495 8.529645 4.247542 3.509268 7.353083 25 C 5.553236 7.738450 2.868480 4.832023 6.673479 26 C 3.993143 4.275916 4.420626 11.308288 4.589790 27 C 4.333172 4.331921 5.187484 11.482015 4.665157 28 C 5.394949 4.861535 6.538544 12.796512 5.476050 29 C 6.088793 5.318972 7.208882 13.881541 6.153516 30 C 5.852664 5.269553 6.681959 13.747372 6.096329 31 C 4.873318 4.766635 5.351280 12.526023 5.363170 32 H 2.099296 2.151367 6.393642 9.637885 1.080837 33 H 3.231558 2.148742 6.124009 12.220162 3.147830 34 H 3.266519 5.015760 1.926268 8.129259 4.389294 35 H 5.106431 6.101079 3.316518 10.930736 6.141693 36 H 6.955568 8.969505 3.347918 7.718631 8.262788 37 H 6.896062 9.101311 4.065797 5.634873 8.114183 38 H 8.056501 10.295728 5.827851 3.491316 9.113749 39 H 6.623570 8.677852 4.887659 3.492279 7.492093 40 H 5.165405 7.235891 2.525475 5.645541 6.256175 41 H 4.125960 4.411583 4.937718 10.681018 4.472385 42 H 7.024829 6.025731 8.283590 14.884032 6.961192 43 H 6.651724 5.946863 7.440751 14.657108 6.869780 44 H 3.262663 3.968830 4.036942 10.875149 4.124941 45 H 2.522417 4.196069 2.737435 9.113492 3.756044 46 H 5.645109 6.910035 3.002211 9.651577 6.643053 47 H 6.656261 7.875452 3.486567 10.576379 7.732278 48 H 6.074678 6.861048 4.184826 11.331526 6.938816 11 12 13 14 15 11 C 0.000000 12 C 2.522696 0.000000 13 C 3.346025 1.553554 0.000000 14 C 4.760567 2.549279 1.563837 0.000000 15 C 5.839149 3.921331 2.560269 1.535517 0.000000 16 C 5.443019 2.968039 2.521213 1.506480 2.487522 17 C 7.220732 4.774872 4.810218 3.917145 4.683997 18 C 6.668215 4.355230 4.256219 3.668888 4.359697 19 C 10.329882 8.891792 8.888890 8.909369 9.277179 20 C 7.372246 5.318688 5.261181 4.931393 5.495140 21 C 8.340793 6.338553 6.491850 6.137530 6.787136 22 C 9.211607 7.410127 7.553894 7.334002 7.902581 23 C 9.215099 7.603533 7.587621 7.528093 7.942601 24 C 8.348074 6.779836 6.569666 6.589190 6.879306 25 C 7.383931 5.594659 5.322124 5.229818 5.568208 26 C 3.218313 2.512411 1.526218 2.538100 3.003520 27 C 3.605722 3.567754 2.533154 3.629266 3.682339 28 C 4.237366 4.702525 3.806447 4.778968 4.684995 29 C 4.539637 5.064374 4.351024 5.133808 5.126160 30 C 4.232511 4.383413 3.849073 4.427623 4.658845 31 C 3.575563 3.107890 2.562997 3.125091 3.625052 32 H 3.131893 4.461679 5.200901 6.636366 7.615706 33 H 1.080477 2.854921 3.538885 4.813008 5.838189 34 H 4.374649 2.655279 1.924544 2.488093 3.075885 35 H 4.872820 2.750073 2.166480 1.092112 2.154499 36 H 8.144685 5.732869 5.869237 4.953818 5.683913 37 H 8.578911 6.487848 6.781076 6.303466 7.067090 38 H 10.039241 8.262417 8.510263 8.263384 8.882986 39 H 8.601692 7.243101 6.914392 7.064445 7.216385 40 H 6.851557 5.129229 4.619246 4.608382 4.789541 41 H 3.912731 3.807843 2.725411 3.871175 3.833181 42 H 5.363126 6.108953 5.433879 6.185461 6.094024 43 H 4.887342 5.066489 4.698358 5.102196 5.371871 44 H 2.733734 1.090368 2.190345 2.807935 4.226856 45 H 3.309046 1.090314 2.180516 2.761890 4.198653 46 H 6.023363 4.220509 2.781778 2.169510 1.092032 47 H 6.795333 4.715396 3.510906 2.171532 1.092348 48 H 5.800459 4.242383 2.824856 2.173981 1.092277 16 17 18 19 20 16 C 0.000000 17 C 2.431309 0.000000 18 C 2.226558 1.365993 0.000000 19 C 7.734898 6.613662 5.702197 0.000000 20 C 3.596571 2.537510 1.474677 4.227602 0.000000 21 C 4.716933 3.034775 2.503546 3.719586 1.400248 22 C 5.972915 4.411629 3.775461 2.453550 2.420879 23 C 6.316443 5.202717 4.266767 1.435438 2.792164 24 C 5.538482 4.939345 3.764798 2.453796 2.421010 25 C 4.155868 3.756631 2.486851 3.720113 1.399861 26 C 3.866641 6.243136 5.748605 10.259005 6.749666 27 C 4.882222 7.240945 6.555060 10.498583 7.364217 28 C 6.137895 8.534806 7.909096 11.834445 8.745737 29 C 6.585739 8.991413 8.551400 12.879946 9.539372 30 C 5.874182 8.214111 7.955369 12.694244 9.079985 31 C 4.527780 6.848287 6.598244 11.451487 7.747383 32 H 6.812064 8.021246 7.118940 8.896002 7.198834 33 H 5.697767 7.609082 7.193421 11.234975 8.049741 34 H 2.453057 4.195357 3.175593 7.072125 3.772419 35 H 2.120049 4.267304 4.329116 9.790066 5.699089 36 H 3.489712 1.079779 2.208776 6.611391 2.940062 37 H 4.822887 2.753567 2.729222 4.584745 2.161136 38 H 6.859520 5.077132 4.648615 2.675366 3.403675 39 H 6.179926 5.875684 4.633381 2.675759 3.403980 40 H 3.778652 4.023017 2.686505 4.593608 2.150934 41 H 4.904143 7.143552 6.283616 9.740683 6.905712 42 H 7.650929 10.059222 9.629243 13.898606 10.611274 43 H 6.517773 8.773170 8.654884 13.585982 9.854574 44 H 3.356356 5.095712 4.951285 9.788045 6.059535 45 H 2.579436 3.930830 3.509014 8.030044 4.423371 46 H 2.771820 4.805835 4.202442 8.590581 5.102912 47 H 2.697432 4.501067 4.416723 9.468495 5.611700 48 H 3.440357 5.716486 5.412516 10.249743 6.538519 21 22 23 24 25 21 C 0.000000 22 C 1.385601 0.000000 23 C 2.407635 1.399689 0.000000 24 C 2.789237 2.426706 1.399142 0.000000 25 C 2.414395 2.789160 2.407571 1.386120 0.000000 26 C 8.005951 9.042542 8.998231 7.904946 6.702751 27 C 8.679042 9.581334 9.337899 8.132115 7.056922 28 C 10.062241 10.964638 10.698423 9.472495 8.421713 29 C 10.818415 11.820499 11.681156 10.510692 9.378411 30 C 10.293842 11.396469 11.419715 10.343352 9.121448 31 C 8.937345 10.064406 10.147829 9.122096 7.867790 32 H 7.957069 8.390701 8.114959 7.366099 6.877808 33 H 9.046881 10.005241 10.067598 9.182860 8.135409 34 H 5.091804 5.978458 5.818420 4.709343 3.526955 35 H 6.793380 8.061473 8.385728 7.534697 6.162448 36 H 2.942631 4.261976 5.272395 5.281497 4.281300 37 H 1.084398 2.133403 3.385692 3.873400 3.401978 38 H 2.146851 1.083862 2.157578 3.408482 3.872996 39 H 3.873211 3.408591 2.157018 1.083982 2.147639 40 H 3.395686 3.872711 3.390751 2.142444 1.083569 41 H 8.239225 9.026587 8.651216 7.392690 6.419337 42 H 11.896417 12.887357 12.720010 11.529900 10.419545 43 H 11.021430 12.176230 12.282832 11.252806 9.998163 44 H 6.996854 8.149206 8.469572 7.717660 6.493490 45 H 5.341688 6.429156 6.724727 6.024358 4.851598 46 H 6.461651 7.448804 7.319185 6.159519 4.928035 47 H 6.817027 7.974602 8.117494 7.145012 5.828642 48 H 7.844140 8.946284 8.938131 7.824741 6.542656 26 27 28 29 30 26 C 0.000000 27 C 1.393748 0.000000 28 C 2.405792 1.385308 0.000000 29 C 2.825208 2.428901 1.384949 0.000000 30 C 2.443018 2.785968 2.380735 1.390395 0.000000 31 C 1.394882 2.378962 2.720502 2.394065 1.384310 32 H 5.559925 5.492945 6.270477 7.037909 7.091340 33 H 3.049744 3.543381 3.918179 3.899760 3.446007 34 H 3.196776 3.609145 4.993487 5.876985 5.634941 35 H 2.758444 4.040149 4.998684 5.055733 4.099499 36 H 7.296784 8.316137 9.604965 10.031205 9.209423 37 H 8.304608 9.118409 10.487228 11.129023 10.480122 38 H 10.013863 10.597468 11.981652 12.807383 12.337634 39 H 8.132020 8.174757 9.462087 10.593086 10.567368 40 H 5.898335 6.137715 7.480773 8.486367 8.320423 41 H 2.146033 1.081634 2.145996 3.402901 3.867496 42 H 3.908187 3.404873 2.147690 1.083161 2.162227 43 H 3.410123 3.868862 3.377271 2.162208 1.083386 44 H 2.752627 3.992852 4.928403 4.987659 4.058991 45 H 3.461355 4.469142 5.690062 6.121636 5.430967 46 H 3.332393 3.678429 4.770669 5.476112 5.248274 47 H 4.010180 4.743012 5.666737 5.989937 5.425494 48 H 2.668753 3.205894 3.956678 4.270913 3.875578 31 32 33 34 35 31 C 0.000000 32 H 6.400037 0.000000 33 H 2.983927 4.162712 0.000000 34 H 4.434781 5.025114 4.939661 0.000000 35 H 2.823856 7.125638 4.718040 3.490946 0.000000 36 H 7.845946 8.835312 8.537912 5.235585 5.212378 37 H 9.101463 8.414813 9.218522 5.622277 6.806271 38 H 10.990933 9.137168 10.836975 6.999177 8.928244 39 H 9.422581 7.413994 9.463043 4.995973 8.072194 40 H 7.124777 6.524877 7.563200 2.752420 5.623859 41 H 3.367019 5.154822 4.126320 3.169552 4.522639 42 H 3.386795 7.796363 4.661761 6.930399 6.063019 43 H 2.135601 7.883908 3.961902 6.556512 4.572197 44 H 2.821634 5.161000 2.696269 3.633671 2.562682 45 H 4.113838 4.605328 3.796735 2.539845 3.070287 46 H 4.258931 7.389766 6.180089 2.647910 3.061400 47 H 4.432662 8.586440 6.758225 3.889096 2.512494 48 H 3.076733 7.833381 5.640749 3.742924 2.474023 36 37 38 39 40 36 H 0.000000 37 H 2.336604 0.000000 38 H 4.726901 2.457388 0.000000 39 H 6.291858 4.957340 4.303469 0.000000 40 H 4.747482 4.298099 4.956556 2.472114 0.000000 41 H 8.219287 8.790098 10.065033 7.332843 5.455427 42 H 11.095131 12.212093 13.878747 11.571528 9.507799 43 H 9.719434 11.124013 13.085628 11.529217 9.238659 44 H 5.985804 7.000214 8.945399 8.242364 6.075949 45 H 4.836348 5.447349 7.241161 6.598926 4.561308 46 H 5.816696 6.899138 8.475746 6.380772 4.040688 47 H 5.393038 7.007441 8.908427 7.556023 5.157829 48 H 6.714305 8.125846 9.936786 8.085778 5.700229 41 42 43 44 45 41 H 0.000000 42 H 4.287891 0.000000 43 H 4.950474 2.518495 0.000000 44 H 4.475661 5.984608 4.538789 0.000000 45 H 4.538504 7.176802 6.087519 1.771953 0.000000 46 H 3.518051 6.435986 6.082700 4.762080 4.411306 47 H 4.911894 6.909389 6.005913 4.906910 4.853007 48 H 3.563913 5.172146 4.573762 4.424128 4.756247 46 47 48 46 H 0.000000 47 H 1.775962 0.000000 48 H 1.774634 1.771162 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2319122 0.0729731 0.0655469 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.4767727302 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4343165025 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-13308.chk" B after Tr= -0.000008 -0.000002 0.000002 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 7.33D-15 for 3649. Iteration 1 A*A^-1 deviation from orthogonality is 2.96D-15 for 3640 3580. Iteration 1 A^-1*A deviation from unit magnitude is 7.11D-15 for 3649. Iteration 1 A^-1*A deviation from orthogonality is 2.15D-15 for 3646 3489. Error on total polarization charges = 0.01037 SCF Done: E(RwB97XD) = -1794.99735037 A.U. after 3 cycles NFock= 3 Conv=0.43D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000668 0.000001982 0.000001571 2 9 0.000000447 0.000002033 0.000001244 3 9 -0.000001069 -0.000000583 -0.000000783 4 8 -0.000000115 -0.000000595 -0.000000389 5 7 0.000002351 -0.000000100 -0.000000366 6 7 0.000001235 -0.000000893 0.000000020 7 7 0.000002375 -0.000000852 -0.000000245 8 7 -0.000000471 0.000000588 -0.000000129 9 7 0.000000300 -0.000003431 -0.000001719 10 6 0.000001431 -0.000002187 -0.000001276 11 6 0.000002063 -0.000001116 0.000000684 12 6 0.000000713 0.000000037 0.000000603 13 6 -0.000000563 0.000000748 -0.000000480 14 6 -0.000000669 0.000001463 0.000000623 15 6 -0.000001513 0.000001601 0.000000748 16 6 0.000000134 0.000000589 0.000000362 17 6 -0.000000217 0.000001242 0.000000634 18 6 -0.000000029 0.000000596 0.000000331 19 6 -0.000000477 -0.000001880 -0.000001834 20 6 -0.000000153 -0.000000398 -0.000000110 21 6 0.000000488 -0.000000315 0.000000228 22 6 0.000000594 -0.000001320 -0.000000505 23 6 -0.000000258 -0.000001911 -0.000000681 24 6 -0.000000407 -0.000001708 -0.000001391 25 6 -0.000000438 -0.000001095 -0.000000983 26 6 -0.000000552 0.000000541 0.000000735 27 6 -0.000000777 -0.000000058 -0.000000270 28 6 -0.000001702 0.000000129 -0.000000054 29 6 -0.000000872 0.000000810 0.000000312 30 6 -0.000000147 0.000001444 0.000000545 31 6 -0.000000136 0.000000858 0.000000966 32 1 0.000002341 -0.000002346 -0.000000986 33 1 0.000001545 0.000000085 0.000000222 34 1 -0.000000601 -0.000000342 -0.000000383 35 1 -0.000000335 0.000001933 0.000000995 36 1 0.000000326 0.000001533 0.000001067 37 1 0.000001010 0.000000105 0.000000306 38 1 0.000000878 -0.000001065 -0.000000717 39 1 -0.000001147 -0.000002231 -0.000001697 40 1 -0.000001004 -0.000000954 -0.000000811 41 1 -0.000000877 -0.000000722 -0.000000641 42 1 -0.000001092 0.000000783 0.000000412 43 1 0.000000005 0.000001861 0.000001183 44 1 0.000001470 0.000000921 0.000000750 45 1 0.000001269 0.000000164 0.000000621 46 1 -0.000002005 0.000000640 0.000000003 47 1 -0.000002071 0.000001879 0.000000765 48 1 -0.000001945 0.000001538 0.000000521 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003431 RMS 0.000001109 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000000614 RMS 0.000000166 Search for a local minimum. Step number 233 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 DE= -3.00D-11 DEPred=-2.58D-11 R= 1.17D+00 Trust test= 1.17D+00 RLast= 4.92D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 -1 0 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 ITU= -1 0 0 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 ITU= 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 0 ITU= -1 0 0 -1 -1 0 0 0 -1 0 0 0 -1 0 0 -1 0 0 -1 0 ITU= -1 0 -1 -1 0 -1 0 -1 0 0 0 0 -1 -1 0 -1 0 -1 0 0 Eigenvalues --- 0.00047 0.00227 0.00401 0.00446 0.00609 Eigenvalues --- 0.00847 0.00943 0.01166 0.01342 0.01463 Eigenvalues --- 0.01503 0.01655 0.01720 0.01773 0.01844 Eigenvalues --- 0.01916 0.02014 0.02078 0.02096 0.02133 Eigenvalues --- 0.02179 0.02216 0.02245 0.02276 0.02381 Eigenvalues --- 0.02444 0.02564 0.02676 0.02737 0.03013 Eigenvalues --- 0.03291 0.03478 0.03855 0.04037 0.04318 Eigenvalues --- 0.04701 0.04739 0.05014 0.05252 0.05447 Eigenvalues --- 0.05737 0.06024 0.06114 0.06268 0.06662 Eigenvalues --- 0.06996 0.08362 0.08720 0.09105 0.09984 Eigenvalues --- 0.11252 0.12193 0.12562 0.13211 0.13337 Eigenvalues --- 0.14073 0.14229 0.14383 0.14667 0.15147 Eigenvalues --- 0.15387 0.15534 0.15792 0.15926 0.16167 Eigenvalues --- 0.16710 0.17895 0.18375 0.18492 0.19288 Eigenvalues --- 0.20014 0.20300 0.21311 0.21486 0.21664 Eigenvalues --- 0.21985 0.22378 0.22503 0.22904 0.23484 Eigenvalues --- 0.23980 0.24540 0.25020 0.25773 0.26497 Eigenvalues --- 0.27073 0.27392 0.28563 0.29534 0.30290 Eigenvalues --- 0.31463 0.31914 0.32437 0.32868 0.33562 Eigenvalues --- 0.33610 0.34205 0.34312 0.34579 0.34714 Eigenvalues --- 0.35116 0.35213 0.35337 0.35414 0.35594 Eigenvalues --- 0.35624 0.35786 0.35989 0.36132 0.36647 Eigenvalues --- 0.37131 0.37394 0.38045 0.38815 0.39018 Eigenvalues --- 0.39537 0.41128 0.41963 0.42840 0.43476 Eigenvalues --- 0.44473 0.45990 0.46399 0.46717 0.47515 Eigenvalues --- 0.48557 0.48635 0.48843 0.49562 0.51279 Eigenvalues --- 0.52233 0.52597 0.53994 0.56419 0.57778 Eigenvalues --- 0.60420 0.65949 1.24659 En-DIIS/RFO-DIIS IScMMF= 0 using points: 233 232 231 230 229 RFO step: Lambda=-1.60835107D-11. DidBck=T Rises=F RFO-DIIS coefs: -0.02394 0.07494 0.00831 0.00870 0.93200 Iteration 1 RMS(Cart)= 0.00001568 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27539 0.00000 0.00000 0.00000 0.00000 3.27539 R2 3.24657 0.00000 0.00000 0.00000 0.00000 3.24657 R3 2.55986 0.00000 0.00000 0.00000 0.00000 2.55986 R4 2.54146 0.00000 0.00000 0.00000 0.00000 2.54147 R5 2.65406 0.00000 0.00000 0.00000 0.00000 2.65406 R6 1.84110 0.00000 0.00000 0.00000 0.00000 1.84110 R7 2.55559 0.00000 0.00000 0.00000 0.00000 2.55558 R8 2.54013 0.00000 0.00000 0.00000 0.00000 2.54012 R9 2.73568 0.00000 0.00000 -0.00001 0.00000 2.73567 R10 2.49454 0.00000 0.00000 0.00000 0.00000 2.49454 R11 2.56897 0.00000 0.00000 0.00001 0.00001 2.56897 R12 2.49730 0.00000 0.00000 0.00000 0.00000 2.49730 R13 2.46222 0.00000 0.00000 0.00000 0.00000 2.46222 R14 2.60716 0.00000 0.00000 0.00000 0.00000 2.60716 R15 2.19181 0.00000 0.00000 0.00000 0.00000 2.19182 R16 2.04249 0.00000 0.00000 0.00000 0.00000 2.04249 R17 2.04180 0.00000 0.00000 0.00000 0.00000 2.04180 R18 2.93579 0.00000 0.00000 0.00000 0.00000 2.93579 R19 2.06050 0.00000 0.00000 0.00000 0.00000 2.06050 R20 2.06040 0.00000 0.00000 0.00000 0.00000 2.06040 R21 2.95522 0.00000 0.00000 0.00000 0.00000 2.95523 R22 2.88413 0.00000 0.00000 0.00000 0.00000 2.88413 R23 2.90171 0.00000 0.00000 0.00000 0.00000 2.90170 R24 2.84683 0.00000 0.00000 0.00000 0.00000 2.84683 R25 2.06379 0.00000 0.00000 0.00000 0.00000 2.06379 R26 2.06364 0.00000 0.00000 0.00000 0.00000 2.06364 R27 2.06424 0.00000 0.00000 0.00000 0.00000 2.06424 R28 2.06410 0.00000 0.00000 0.00000 0.00000 2.06410 R29 2.58135 0.00000 0.00000 0.00000 0.00000 2.58135 R30 2.04049 0.00000 0.00000 0.00000 0.00000 2.04049 R31 2.78674 0.00000 0.00000 0.00000 0.00000 2.78673 R32 2.71258 0.00000 0.00000 -0.00001 -0.00001 2.71258 R33 2.64609 0.00000 0.00000 0.00000 0.00000 2.64609 R34 2.64535 0.00000 0.00000 0.00000 0.00000 2.64536 R35 2.61841 0.00000 0.00000 0.00000 0.00000 2.61841 R36 2.04922 0.00000 0.00000 0.00000 0.00000 2.04922 R37 2.64503 0.00000 0.00000 0.00000 0.00000 2.64503 R38 2.04820 0.00000 0.00000 0.00000 0.00000 2.04820 R39 2.64400 0.00000 0.00000 0.00000 0.00000 2.64400 R40 2.61939 0.00000 0.00000 0.00000 0.00000 2.61939 R41 2.04843 0.00000 0.00000 0.00000 0.00000 2.04843 R42 2.04765 0.00000 0.00000 0.00000 0.00000 2.04765 R43 2.63380 0.00000 0.00000 0.00000 0.00000 2.63380 R44 2.63595 0.00000 0.00000 0.00000 0.00000 2.63594 R45 2.61785 0.00000 0.00000 0.00000 0.00000 2.61785 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61717 0.00000 0.00000 0.00000 0.00000 2.61718 R48 2.62747 0.00000 0.00000 0.00000 0.00000 2.62746 R49 2.04688 0.00000 0.00000 0.00000 0.00000 2.04688 R50 2.61597 0.00000 0.00000 0.00000 0.00000 2.61597 R51 2.04730 0.00000 0.00000 0.00000 0.00000 2.04730 A1 1.56332 0.00000 0.00000 0.00000 0.00000 1.56333 A2 1.86064 0.00000 0.00000 0.00000 0.00000 1.86063 A3 1.91279 0.00000 0.00000 0.00000 0.00000 1.91280 A4 2.11298 0.00000 0.00000 0.00000 0.00000 2.11298 A5 2.25553 0.00000 0.00000 0.00000 0.00000 2.25553 A6 1.78838 0.00000 0.00000 0.00000 0.00000 1.78837 A7 1.78572 0.00000 0.00000 0.00000 -0.00001 1.78571 A8 1.95767 0.00000 0.00000 0.00000 0.00000 1.95767 A9 2.00893 0.00000 0.00000 0.00000 0.00000 2.00894 A10 2.12277 0.00000 0.00000 0.00000 0.00000 2.12277 A11 2.15146 0.00000 0.00000 0.00000 0.00000 2.15146 A12 1.92894 0.00000 0.00000 0.00000 0.00000 1.92894 A13 2.14437 0.00000 0.00000 0.00000 0.00000 2.14437 A14 2.20985 0.00000 0.00000 0.00000 0.00000 2.20985 A15 1.95449 0.00000 0.00000 0.00000 0.00000 1.95449 A16 1.90065 0.00000 0.00000 0.00000 0.00000 1.90065 A17 1.86028 0.00000 0.00000 0.00000 0.00000 1.86028 A18 1.93134 0.00000 0.00000 0.00000 -0.00001 1.93133 A19 1.91787 0.00000 0.00000 0.00001 0.00001 1.91788 A20 1.89709 0.00000 0.00000 0.00000 0.00000 1.89709 A21 1.91354 0.00000 0.00000 0.00001 0.00001 1.91355 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Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000061 0.000006 NO RMS Displacement 0.000016 0.000004 NO Predicted change in Energy=-3.538355D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992901 7.927688 6.677243 2 9 0 -2.007007 10.812345 2.835657 3 9 0 2.412038 9.469428 -0.000112 4 8 0 1.072990 8.393434 4.471211 5 7 0 1.117238 11.169704 5.084439 6 7 0 2.151748 10.906567 5.914748 7 7 0 2.699632 12.550866 4.462367 8 7 0 -0.511384 7.358185 6.486230 9 7 0 3.789805 4.281851 11.978559 10 6 0 3.071491 11.759342 5.503182 11 6 0 1.464050 12.145316 4.227286 12 6 0 -0.104893 10.396142 5.145311 13 6 0 -0.064481 9.169022 4.193433 14 6 0 -1.365196 8.319442 4.372162 15 6 0 -1.373766 7.104240 3.433536 16 6 0 -1.499381 7.859306 5.800360 17 6 0 -2.209264 7.235673 8.040543 18 6 0 -0.890948 7.007113 7.765336 19 6 0 2.997862 4.744226 11.268411 20 6 0 0.109683 6.428981 8.681398 21 6 0 -0.108380 6.398469 10.064226 22 6 0 0.832848 5.843623 10.916358 23 6 0 2.017521 5.316166 10.389610 24 6 0 2.251272 5.348903 9.010520 25 6 0 1.300588 5.902583 8.167331 26 6 0 0.062465 9.652386 2.751357 27 6 0 1.187990 9.325457 1.997137 28 6 0 1.313266 9.799673 0.701567 29 6 0 0.352947 10.600260 0.105804 30 6 0 -0.775590 10.932579 0.846860 31 6 0 -0.899256 10.457749 2.141294 32 1 0 4.042568 11.816676 5.974279 33 1 0 0.794580 12.524706 3.468798 34 1 0 0.904688 7.946534 5.320420 35 1 0 -2.219793 8.957037 4.135847 36 1 0 -2.757786 7.022060 8.945760 37 1 0 -1.011546 6.825603 10.485849 38 1 0 0.658277 5.825483 11.985914 39 1 0 3.169978 4.940393 8.605411 40 1 0 1.475393 5.924241 7.098175 41 1 0 1.961298 8.705434 2.430148 42 1 0 0.485449 10.953788 -0.909430 43 1 0 -1.558914 11.555855 0.432549 44 1 0 -0.946224 11.045163 4.900693 45 1 0 -0.210300 10.061448 6.177616 46 1 0 -0.494599 6.482314 3.614667 47 1 0 -2.270383 6.502895 3.599932 48 1 0 -1.365032 7.426658 2.389965 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.904183 0.000000 3 F 8.727967 5.419684 0.000000 4 O 4.649190 4.244119 4.789943 0.000000 5 N 5.471832 3.865958 5.515442 2.843533 0.000000 6 N 5.993541 5.175415 6.092511 3.092467 1.352355 7 N 7.660574 5.274571 5.430626 4.464335 2.190560 8 N 2.553184 5.243547 7.421346 2.764467 4.375512 9 N 9.348860 12.642904 13.126224 8.980338 10.105148 10 C 7.268896 5.814090 5.997069 4.048248 2.083776 11 C 6.607200 3.970098 5.092147 3.780086 1.344176 12 C 4.096422 3.020887 5.802510 2.419227 1.447656 13 C 4.035575 2.884003 4.879469 1.404470 2.488590 14 C 2.848911 2.997888 5.891243 2.441318 3.846272 15 C 3.717701 3.809002 5.631729 2.953879 5.045649 16 C 1.733264 4.215162 7.178940 2.944320 4.279950 17 C 1.718010 6.318570 9.539300 4.985351 5.939762 18 C 2.539609 6.326699 8.790615 4.078014 5.342957 19 C 8.191612 11.531788 12.233166 7.951338 9.114002 20 C 3.986074 7.607032 9.482287 4.744755 6.035539 21 C 4.704320 8.679821 10.820083 6.054530 7.004648 22 C 6.078633 9.902055 11.610755 6.935353 7.903120 23 C 6.760625 10.171874 11.196052 6.737148 7.951054 24 C 6.292509 9.279605 9.909393 5.591319 7.112093 25 C 4.975486 7.966975 8.981361 4.462896 6.105768 26 C 5.265209 2.373884 3.622782 2.358818 2.976251 27 C 6.429385 3.622424 2.346919 2.646306 3.596899 28 C 7.599744 4.074808 1.344886 4.030566 4.596191 29 C 7.843542 3.614756 2.351565 4.944221 5.069044 30 C 6.923814 2.342255 3.608205 4.795876 4.647160 31 C 5.599945 1.354618 4.065350 3.685059 3.638025 32 H 8.069462 6.888903 6.622805 4.774536 3.125370 33 H 6.765479 3.343941 4.897370 4.260253 2.133174 34 H 4.127048 4.781724 5.735798 0.974269 3.238778 35 H 2.848851 2.275508 6.230776 3.357460 4.114790 36 H 2.453897 7.229335 10.618160 6.047900 6.865025 37 H 4.432363 8.683921 11.343109 6.555856 7.251080 38 H 6.777341 10.756381 12.649856 7.952177 8.740807 39 H 7.114973 9.724765 9.754059 5.780351 7.444145 40 H 4.914940 7.361367 7.989452 3.627641 5.630123 41 H 6.571666 4.511204 2.587087 2.247748 3.718914 42 H 8.877714 4.500891 2.596522 5.987647 6.030940 43 H 7.363160 2.555098 4.506533 5.765294 5.380612 44 H 4.130819 2.333203 6.146443 3.360557 2.075368 45 H 3.541953 3.867905 6.737320 2.709413 2.045880 46 H 4.208324 4.652247 5.517066 2.615986 5.170094 47 H 3.467262 4.384614 6.609516 3.938451 5.954732 48 H 4.613213 3.474716 4.914432 3.348162 5.237580 6 7 8 9 10 6 N 0.000000 7 N 2.261262 0.000000 8 N 4.473240 6.431997 0.000000 9 N 9.129069 11.227565 7.624286 0.000000 10 C 1.320054 1.359442 5.759650 9.917629 0.000000 11 C 2.203397 1.321513 5.649937 11.283858 2.088242 12 C 2.438236 3.602029 3.345516 9.962254 3.475026 13 C 3.300554 4.376016 2.955633 9.967354 4.273116 14 C 4.630516 5.868212 2.474327 10.036605 5.726807 15 C 5.748334 6.878721 3.182316 10.375247 6.761192 16 C 4.757060 6.436822 1.302949 8.885033 6.015935 17 C 6.083822 8.071672 2.305145 7.760274 7.401903 18 C 5.280948 7.384787 1.379650 6.862050 6.588016 19 C 8.206831 10.361217 6.482041 1.159859 9.080482 20 C 5.645631 7.873089 2.463312 5.387461 6.876490 21 C 6.530642 8.781671 3.726328 4.831209 7.723579 22 C 7.238025 9.493471 4.871026 3.508703 8.325247 23 C 7.162052 9.377546 5.079526 2.595294 8.154910 24 C 6.362495 8.529654 4.247532 3.509264 7.353089 25 C 5.553238 7.738459 2.868471 4.832021 6.673486 26 C 3.993133 4.275909 4.420626 11.308270 4.589776 27 C 4.333175 4.331938 5.187483 11.481994 4.665160 28 C 5.394953 4.861553 6.538542 12.796490 5.476054 29 C 6.088788 5.318970 7.208880 13.881520 6.153506 30 C 5.852646 5.269527 6.681960 13.747353 6.096302 31 C 4.873296 4.766605 5.351280 12.526004 5.363140 32 H 2.099296 2.151369 6.393646 9.637887 1.080837 33 H 3.231555 2.148741 6.123999 12.220149 3.147828 34 H 3.266523 5.015770 1.926273 8.129244 4.389299 35 H 5.106420 6.101063 3.316517 10.930725 6.141678 36 H 6.955570 8.969500 3.347923 7.718650 8.262788 37 H 6.896061 9.101308 4.065804 5.634875 8.114182 38 H 8.056484 10.295711 5.827848 3.491321 9.113732 39 H 6.623570 8.677865 4.887645 3.492275 7.492102 40 H 5.165416 7.235911 2.525462 5.645537 6.256192 41 H 4.125977 4.411621 4.937715 10.680995 4.472407 42 H 7.024826 6.025734 8.283587 14.884010 6.961186 43 H 6.651699 5.946823 7.440753 14.657090 6.869744 44 H 3.262660 3.968821 4.036931 10.875134 4.124935 45 H 2.522419 4.196068 2.737429 9.113480 3.756044 46 H 5.645134 6.910068 3.002217 9.651572 6.643081 47 H 6.656270 7.875455 3.486590 10.576402 7.732284 48 H 6.074669 6.861039 4.184828 11.331517 6.938805 11 12 13 14 15 11 C 0.000000 12 C 2.522690 0.000000 13 C 3.346025 1.553554 0.000000 14 C 4.760560 2.549275 1.563838 0.000000 15 C 5.839151 3.921330 2.560272 1.535516 0.000000 16 C 5.443011 2.968033 2.521212 1.506480 2.487521 17 C 7.220718 4.774862 4.810217 3.917145 4.683999 18 C 6.668205 4.355219 4.256218 3.668890 4.359707 19 C 10.329868 8.891772 8.888874 8.909361 9.277180 20 C 7.372239 5.318676 5.261177 4.931392 5.495148 21 C 8.340783 6.338543 6.491848 6.137533 6.787147 22 C 9.211593 7.410113 7.553886 7.334002 7.902590 23 C 9.215090 7.603518 7.587611 7.528090 7.942608 24 C 8.348071 6.779822 6.569654 6.589182 6.879307 25 C 7.383928 5.594645 5.322114 5.229811 5.568211 26 C 3.218308 2.512409 1.526218 2.538103 3.003527 27 C 3.605742 3.567760 2.533154 3.629265 3.682341 28 C 4.237390 4.702532 3.806447 4.778965 4.684992 29 C 4.539643 5.064377 4.351023 5.133805 5.126158 30 C 4.232493 4.383409 3.849072 4.427626 4.658850 31 C 3.575537 3.107881 2.562994 3.125096 3.625061 32 H 3.131891 4.461674 5.200897 6.636364 7.615714 33 H 1.080476 2.854913 3.538883 4.812997 5.838186 34 H 4.374654 2.655277 1.924542 2.488097 3.075897 35 H 4.872801 2.750062 2.166478 1.092112 2.154497 36 H 8.144670 5.732860 5.869238 4.953818 5.683914 37 H 8.578901 6.487844 6.781080 6.303475 7.067105 38 H 10.039217 8.262397 8.510252 8.263383 8.882995 39 H 8.601691 7.243084 6.914374 7.064430 7.216380 40 H 6.851563 5.129218 4.619236 4.608371 4.789539 41 H 3.912768 3.807854 2.725411 3.871171 3.833179 42 H 5.363137 6.108957 5.433877 6.185457 6.094018 43 H 4.887311 5.066482 4.698357 5.102200 5.371878 44 H 2.733722 1.090368 2.190341 2.807923 4.226844 45 H 3.309040 1.090314 2.180520 2.761889 4.198655 46 H 6.023388 4.220521 2.781793 2.169511 1.092032 47 H 6.795327 4.715390 3.510908 2.171530 1.092348 48 H 5.800448 4.242372 2.824847 2.173975 1.092276 16 17 18 19 20 16 C 0.000000 17 C 2.431311 0.000000 18 C 2.226557 1.365993 0.000000 19 C 7.734888 6.613668 5.702195 0.000000 20 C 3.596567 2.537511 1.474675 4.227602 0.000000 21 C 4.716935 3.034785 2.503548 3.719586 1.400248 22 C 5.972914 4.411639 3.775463 2.453549 2.420880 23 C 6.316437 5.202724 4.266768 1.435435 2.792167 24 C 5.538470 4.939346 3.764796 2.453794 2.421011 25 C 4.155856 3.756630 2.486848 3.720111 1.399862 26 C 3.866642 6.243136 5.748605 10.258987 6.749663 27 C 4.882219 7.240945 6.555061 10.498564 7.364214 28 C 6.137890 8.534804 7.909095 11.834425 8.745735 29 C 6.585736 8.991410 8.551399 12.879927 9.539369 30 C 5.874184 8.214110 7.955370 12.694226 9.079982 31 C 4.527783 6.848286 6.598243 11.451469 7.747379 32 H 6.812064 8.021249 7.118944 8.896000 7.198842 33 H 5.697753 7.609060 7.193405 11.234958 8.049729 34 H 2.453059 4.195365 3.175600 7.072112 3.772423 35 H 2.120050 4.267301 4.329114 9.790055 5.699084 36 H 3.489714 1.079780 2.208780 6.611408 2.940070 37 H 4.822897 2.753581 2.729227 4.584744 2.161136 38 H 6.859519 5.077143 4.648615 2.675367 3.403674 39 H 6.179909 5.875681 4.633376 2.675757 3.403979 40 H 3.778634 4.023010 2.686500 4.593606 2.150934 41 H 4.904137 7.143550 6.283616 9.740664 6.905710 42 H 7.650925 10.059218 9.629241 13.898586 10.611270 43 H 6.517777 8.773170 8.654884 13.585964 9.854570 44 H 3.356347 5.095698 4.951271 9.788027 6.059522 45 H 2.579434 3.930821 3.509003 8.030028 4.423361 46 H 2.771813 4.805831 4.202448 8.590579 5.102917 47 H 2.697439 4.501080 4.416748 9.468521 5.611726 48 H 3.440353 5.716488 5.412521 10.249736 6.538521 21 22 23 24 25 21 C 0.000000 22 C 1.385602 0.000000 23 C 2.407636 1.399688 0.000000 24 C 2.789236 2.426704 1.399143 0.000000 25 C 2.414394 2.789158 2.407572 1.386120 0.000000 26 C 8.005949 9.042534 8.998220 7.904933 6.702742 27 C 8.679041 9.581325 9.337888 8.132103 7.056914 28 C 10.062239 10.964629 10.698411 9.472482 8.421705 29 C 10.818412 11.820490 11.681145 10.510679 9.378402 30 C 10.293840 11.396461 11.419704 10.343340 9.121440 31 C 8.937342 10.064397 10.147817 9.122083 7.867780 32 H 7.957072 8.390698 8.114962 7.366111 6.877821 33 H 9.046866 10.005223 10.067585 9.182853 8.135402 34 H 5.091808 5.978455 5.818413 4.709333 3.526950 35 H 6.793380 8.061470 8.385722 7.534686 6.162438 36 H 2.942649 4.261997 5.272413 5.281506 4.281306 37 H 1.084398 2.133403 3.385692 3.873398 3.401978 38 H 2.146849 1.083861 2.157577 3.408480 3.872994 39 H 3.873209 3.408589 2.157018 1.083981 2.147636 40 H 3.395686 3.872710 3.390753 2.142444 1.083569 41 H 8.239223 9.026578 8.651204 7.392677 6.419328 42 H 11.896415 12.887348 12.719998 11.529886 10.419535 43 H 11.021428 12.176222 12.282821 11.252794 9.998155 44 H 6.996844 8.149193 8.469558 7.717645 6.493475 45 H 5.341679 6.429143 6.724714 6.024347 4.851588 46 H 6.461657 7.448808 7.319188 6.159518 4.928036 47 H 6.817056 7.974633 8.117523 7.145034 5.828666 48 H 7.844145 8.946287 8.938130 7.824734 6.542652 26 27 28 29 30 26 C 0.000000 27 C 1.393748 0.000000 28 C 2.405792 1.385308 0.000000 29 C 2.825207 2.428901 1.384949 0.000000 30 C 2.443018 2.785968 2.380735 1.390394 0.000000 31 C 1.394881 2.378962 2.720502 2.394064 1.384311 32 H 5.559909 5.492944 6.270477 7.037895 7.091311 33 H 3.049743 3.543409 3.918215 3.899777 3.445992 34 H 3.196773 3.609140 4.993482 5.876980 5.634938 35 H 2.758446 4.040148 4.998682 5.055732 4.099503 36 H 7.296785 8.316137 9.604963 10.031201 9.209421 37 H 8.304612 9.118413 10.487231 11.129026 10.480126 38 H 10.013852 10.597456 11.981640 12.807371 12.337622 39 H 8.132003 8.174738 9.462068 10.593067 10.567351 40 H 5.898327 6.137708 7.480766 8.486359 8.320415 41 H 2.146034 1.081635 2.145996 3.402901 3.867496 42 H 3.908186 3.404873 2.147690 1.083161 2.162226 43 H 3.410122 3.868862 3.377271 2.162206 1.083386 44 H 2.752621 3.992855 4.928407 4.987659 4.058984 45 H 3.461356 4.469149 5.690070 6.121639 5.430965 46 H 3.332414 3.678447 4.770681 5.476124 5.248292 47 H 4.010181 4.743010 5.666727 5.989924 5.425487 48 H 2.668749 3.205881 3.956662 4.270902 3.875577 31 32 33 34 35 31 C 0.000000 32 H 6.400006 0.000000 33 H 2.983900 4.162711 0.000000 34 H 4.434777 5.025119 4.939664 0.000000 35 H 2.823861 7.125625 4.718014 3.490947 0.000000 36 H 7.845944 8.835319 8.537888 5.235595 5.212373 37 H 9.101466 8.414817 9.218507 5.622286 6.806277 38 H 10.990920 9.137154 10.836947 6.999171 8.928240 39 H 9.422562 7.414009 9.463039 4.995957 8.072178 40 H 7.124767 6.524900 7.563201 2.752415 5.623845 41 H 3.367018 5.154840 4.126362 3.169546 4.522636 42 H 3.386795 7.796352 4.661783 6.930394 6.063017 43 H 2.135603 7.883870 3.961871 6.556509 4.572202 44 H 2.821620 5.160995 2.696251 3.633668 2.562661 45 H 4.113831 4.605329 3.796725 2.539851 3.070278 46 H 4.258950 7.389795 6.180110 2.647931 3.061401 47 H 4.432660 8.586450 6.758209 3.889118 2.512484 48 H 3.076735 7.833371 5.640736 3.742922 2.474021 36 37 38 39 40 36 H 0.000000 37 H 2.336627 0.000000 38 H 4.726925 2.457385 0.000000 39 H 6.291864 4.957338 4.303467 0.000000 40 H 4.747481 4.298099 4.956554 2.472111 0.000000 41 H 8.219288 8.790101 10.065021 7.332824 5.455420 42 H 11.095126 12.212096 13.878735 11.571508 9.507790 43 H 9.719432 11.124017 13.085616 11.529199 9.238651 44 H 5.985790 7.000209 8.945381 8.242346 6.075936 45 H 4.836340 5.447344 7.241143 6.598914 4.561301 46 H 5.816691 6.899147 8.475750 6.380766 4.040686 47 H 5.393048 7.007472 8.908458 7.556041 5.157846 48 H 6.714306 8.125857 9.936789 8.085765 5.700220 41 42 43 44 45 41 H 0.000000 42 H 4.287891 0.000000 43 H 4.950474 2.518494 0.000000 44 H 4.475668 5.984610 4.538778 0.000000 45 H 4.538516 7.176807 6.087513 1.771952 0.000000 46 H 3.518064 6.435995 6.082718 4.762081 4.411319 47 H 4.911893 6.909371 6.005906 4.906889 4.853008 48 H 3.563896 5.172131 4.573766 4.424108 4.756240 46 47 48 46 H 0.000000 47 H 1.775964 0.000000 48 H 1.774636 1.771162 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2319118 0.0729732 0.0655471 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.4777503403 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4352940963 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-13308.chk" B after Tr= 0.000017 -0.000001 -0.000002 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 1.20D-14 for 3645. Iteration 1 A*A^-1 deviation from orthogonality is 2.15D-15 for 3670 3509. Iteration 1 A^-1*A deviation from unit magnitude is 1.22D-14 for 3645. Iteration 1 A^-1*A deviation from orthogonality is 2.32D-15 for 2932 913. Error on total polarization charges = 0.01037 SCF Done: E(RwB97XD) = -1794.99735037 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 -0.000000109 0.000003003 0.000000579 2 9 -0.000000130 0.000001953 0.000001094 3 9 -0.000002463 -0.000000074 0.000000074 4 8 -0.000000956 -0.000000358 0.000001672 5 7 0.000000503 -0.000000472 0.000000433 6 7 0.000003336 -0.000001735 -0.000000240 7 7 0.000002840 -0.000003529 0.000001748 8 7 0.000000480 0.000000367 0.000002028 9 7 -0.000000911 -0.000002233 -0.000002724 10 6 0.000002689 0.000000261 -0.000001501 11 6 0.000002298 0.000000851 -0.000001324 12 6 -0.000000403 -0.000000155 0.000000522 13 6 -0.000000301 0.000000139 -0.000000566 14 6 0.000000601 0.000001479 0.000001051 15 6 -0.000001341 0.000001932 0.000000489 16 6 -0.000002740 0.000001676 -0.000000308 17 6 0.000000327 0.000000639 0.000001306 18 6 -0.000000343 -0.000000087 -0.000000934 19 6 0.000001863 -0.000004084 0.000000369 20 6 0.000001227 -0.000000831 0.000000676 21 6 0.000001027 -0.000000220 0.000000091 22 6 -0.000000859 -0.000000262 -0.000000609 23 6 -0.000000763 -0.000001326 -0.000002783 24 6 -0.000000380 -0.000001273 -0.000001613 25 6 -0.000001190 -0.000001401 -0.000000675 26 6 -0.000000385 -0.000000032 0.000000692 27 6 -0.000000587 -0.000000759 -0.000000448 28 6 -0.000001001 -0.000000011 -0.000000757 29 6 0.000000147 0.000000476 -0.000000080 30 6 -0.000000465 0.000001015 0.000001785 31 6 -0.000000426 0.000001844 -0.000000410 32 1 0.000002011 -0.000002343 -0.000001083 33 1 0.000001414 0.000000185 0.000000062 34 1 -0.000000202 -0.000000251 -0.000000993 35 1 -0.000000820 0.000001934 0.000001024 36 1 0.000001225 0.000001501 0.000000601 37 1 0.000000936 0.000000245 0.000000307 38 1 0.000000657 -0.000001533 0.000000006 39 1 -0.000000618 -0.000002528 -0.000001716 40 1 -0.000000745 -0.000000792 -0.000000604 41 1 -0.000001114 -0.000000378 -0.000000789 42 1 -0.000001070 0.000000948 0.000000368 43 1 -0.000000285 0.000001940 0.000001069 44 1 0.000001528 0.000000851 0.000000965 45 1 0.000001520 -0.000000200 0.000000558 46 1 -0.000002210 0.000000860 -0.000000059 47 1 -0.000001935 0.000001663 0.000000783 48 1 -0.000001877 0.000001105 -0.000000135 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004084 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 0.000002059 RMS 0.000000495 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= 9.82D-11 DEPred=-3.54D-11 R=-2.78D+00 Trust test=-2.78D+00 RLast= 9.71D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 -1 0 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 ITU= -1 -1 0 0 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 0 ITU= -1 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 ITU= 0 -1 0 0 -1 -1 0 0 0 -1 0 0 0 -1 0 0 -1 0 0 -1 ITU= 0 -1 0 -1 -1 0 -1 0 -1 0 0 0 0 -1 -1 0 -1 0 -1 0 Eigenvalues --- 0.00185 0.00302 0.00387 0.00425 0.00591 Eigenvalues --- 0.00774 0.00926 0.01003 0.01272 0.01434 Eigenvalues --- 0.01531 0.01635 0.01730 0.01820 0.01861 Eigenvalues --- 0.01915 0.01960 0.02056 0.02110 0.02113 Eigenvalues --- 0.02200 0.02239 0.02255 0.02269 0.02328 Eigenvalues --- 0.02365 0.02566 0.02764 0.02796 0.02847 Eigenvalues --- 0.03114 0.03304 0.03747 0.04095 0.04556 Eigenvalues --- 0.04711 0.04952 0.05122 0.05238 0.05300 Eigenvalues --- 0.05632 0.05673 0.05967 0.06520 0.06654 Eigenvalues --- 0.07358 0.08077 0.08599 0.08812 0.09946 Eigenvalues --- 0.10910 0.12259 0.12820 0.13252 0.13652 Eigenvalues --- 0.14070 0.14459 0.14788 0.14914 0.15206 Eigenvalues --- 0.15447 0.15732 0.15921 0.16061 0.16423 Eigenvalues --- 0.16908 0.18228 0.18561 0.19131 0.19391 Eigenvalues --- 0.19996 0.20670 0.21442 0.21571 0.21622 Eigenvalues --- 0.21954 0.22310 0.22376 0.22679 0.23405 Eigenvalues --- 0.24143 0.24328 0.24468 0.25625 0.26546 Eigenvalues --- 0.27585 0.27914 0.28583 0.29843 0.30743 Eigenvalues --- 0.31481 0.31675 0.31902 0.33324 0.33755 Eigenvalues --- 0.33972 0.34175 0.34373 0.34627 0.34833 Eigenvalues --- 0.35060 0.35235 0.35376 0.35413 0.35585 Eigenvalues --- 0.35647 0.35778 0.35860 0.36392 0.36496 Eigenvalues --- 0.36854 0.37158 0.38383 0.38754 0.39158 Eigenvalues --- 0.39952 0.41098 0.41765 0.42506 0.44118 Eigenvalues --- 0.45301 0.45918 0.46415 0.47168 0.47597 Eigenvalues --- 0.47959 0.48610 0.48652 0.48907 0.50107 Eigenvalues --- 0.51253 0.51677 0.53596 0.54838 0.57644 Eigenvalues --- 0.60356 0.63144 1.25750 En-DIIS/RFO-DIIS IScMMF= 0 using points: 234 233 232 231 230 RFO step: Lambda=-1.19124910D-10. DidBck=T Rises=F RFO-DIIS coefs: 0.09446 0.43119 0.45776 0.00771 0.00887 Iteration 1 RMS(Cart)= 0.00001672 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27539 0.00000 0.00000 0.00000 0.00000 3.27539 R2 3.24657 0.00000 0.00000 0.00000 0.00000 3.24657 R3 2.55986 0.00000 0.00000 0.00000 0.00000 2.55986 R4 2.54147 0.00000 0.00000 0.00000 0.00000 2.54146 R5 2.65406 0.00000 0.00000 0.00000 0.00000 2.65406 R6 1.84110 0.00000 0.00000 0.00000 0.00000 1.84110 R7 2.55558 0.00000 0.00000 0.00000 0.00000 2.55558 R8 2.54012 0.00000 0.00000 0.00000 0.00000 2.54013 R9 2.73567 0.00000 0.00001 0.00000 0.00001 2.73568 R10 2.49454 0.00000 0.00000 0.00000 0.00000 2.49454 R11 2.56897 0.00000 0.00000 0.00000 -0.00001 2.56897 R12 2.49730 0.00000 0.00000 0.00000 0.00000 2.49730 R13 2.46222 0.00000 0.00000 0.00000 0.00000 2.46222 R14 2.60716 0.00000 0.00000 0.00000 0.00000 2.60716 R15 2.19182 0.00000 0.00000 0.00000 0.00000 2.19182 R16 2.04249 0.00000 0.00000 0.00000 0.00000 2.04249 R17 2.04180 0.00000 0.00000 0.00000 0.00000 2.04181 R18 2.93579 0.00000 0.00000 0.00000 0.00000 2.93579 R19 2.06050 0.00000 0.00000 0.00000 0.00000 2.06050 R20 2.06040 0.00000 0.00000 0.00000 0.00000 2.06040 R21 2.95523 0.00000 0.00000 0.00000 0.00000 2.95522 R22 2.88413 0.00000 0.00000 0.00000 0.00000 2.88413 R23 2.90170 0.00000 0.00000 0.00000 0.00000 2.90170 R24 2.84683 0.00000 0.00000 0.00000 0.00000 2.84683 R25 2.06379 0.00000 0.00000 0.00000 0.00000 2.06379 R26 2.06364 0.00000 0.00000 0.00000 0.00000 2.06364 R27 2.06424 0.00000 0.00000 0.00000 0.00000 2.06424 R28 2.06410 0.00000 0.00000 0.00000 0.00000 2.06410 R29 2.58135 0.00000 0.00000 0.00000 0.00000 2.58135 R30 2.04049 0.00000 0.00000 0.00000 0.00000 2.04049 R31 2.78673 0.00000 0.00000 0.00000 0.00000 2.78674 R32 2.71258 0.00000 0.00000 0.00000 0.00001 2.71258 R33 2.64609 0.00000 0.00000 0.00000 0.00000 2.64609 R34 2.64536 0.00000 0.00000 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0.00000 0.00000 0.00000 -3.13978 Item Value Threshold Converged? Maximum Force 0.000002 0.000002 NO RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000080 0.000006 NO RMS Displacement 0.000017 0.000004 NO Predicted change in Energy=-1.568139D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992900 7.927705 6.677252 2 9 0 -2.007031 10.812332 2.835645 3 9 0 2.412041 9.469463 -0.000104 4 8 0 1.072979 8.393436 4.471211 5 7 0 1.117247 11.169695 5.084435 6 7 0 2.151748 10.906554 5.914757 7 7 0 2.699664 12.550837 4.462374 8 7 0 -0.511389 7.358177 6.486223 9 7 0 3.789811 4.281889 11.978581 10 6 0 3.071503 11.759322 5.503198 11 6 0 1.464079 12.145300 4.227279 12 6 0 -0.104896 10.396144 5.145305 13 6 0 -0.064491 9.169023 4.193427 14 6 0 -1.365204 8.319443 4.372159 15 6 0 -1.373764 7.104239 3.433535 16 6 0 -1.499387 7.859308 5.800358 17 6 0 -2.209260 7.235672 8.040543 18 6 0 -0.890947 7.007102 7.765328 19 6 0 2.997864 4.744244 11.268426 20 6 0 0.109686 6.428972 8.681392 21 6 0 -0.108382 6.398465 10.064220 22 6 0 0.832841 5.843622 10.916358 23 6 0 2.017521 5.316170 10.389614 24 6 0 2.251279 5.348907 9.010525 25 6 0 1.300594 5.902578 8.167332 26 6 0 0.062450 9.652384 2.751351 27 6 0 1.187979 9.325464 1.997133 28 6 0 1.313259 9.799691 0.701567 29 6 0 0.352940 10.600277 0.105804 30 6 0 -0.775604 10.932580 0.846856 31 6 0 -0.899274 10.457743 2.141287 32 1 0 4.042573 11.816651 5.974306 33 1 0 0.794622 12.524691 3.468780 34 1 0 0.904672 7.946528 5.320414 35 1 0 -2.219806 8.957032 4.135842 36 1 0 -2.757775 7.022063 8.945764 37 1 0 -1.011549 6.825600 10.485839 38 1 0 0.658263 5.825477 11.985913 39 1 0 3.169990 4.940401 8.605422 40 1 0 1.475405 5.924237 7.098177 41 1 0 1.961291 8.705445 2.430143 42 1 0 0.485446 10.953817 -0.909424 43 1 0 -1.558932 11.555852 0.432543 44 1 0 -0.946221 11.045174 4.900690 45 1 0 -0.210301 10.061445 6.177610 46 1 0 -0.494587 6.482327 3.614660 47 1 0 -2.270368 6.502879 3.599943 48 1 0 -1.365045 7.426649 2.389962 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.904177 0.000000 3 F 8.727971 5.419683 0.000000 4 O 4.649182 4.244124 4.789946 0.000000 5 N 5.471825 3.865990 5.515417 2.843522 0.000000 6 N 5.993525 5.175447 6.092501 3.092463 1.352357 7 N 7.660569 5.274620 5.430590 4.464321 2.190561 8 N 2.553184 5.243552 7.421348 2.764463 4.375515 9 N 9.348862 12.642916 13.126236 8.980345 10.105133 10 C 7.268883 5.814132 5.997056 4.048244 2.083780 11 C 6.607204 3.970145 5.092102 3.780072 1.344178 12 C 4.096415 3.020903 5.802495 2.419222 1.447660 13 C 4.035571 2.884007 4.879465 1.404471 2.488592 14 C 2.848913 2.997884 5.891248 2.441316 3.846276 15 C 3.717713 3.808996 5.631739 2.953871 5.045646 16 C 1.733263 4.215160 7.178944 2.944316 4.279951 17 C 1.718012 6.318572 9.539300 4.985342 5.939760 18 C 2.539612 6.326705 8.790614 4.078006 5.342959 19 C 8.191615 11.531802 12.233178 7.951347 9.113994 20 C 3.986078 7.607042 9.482289 4.744753 6.035539 21 C 4.704314 8.679826 10.820082 6.054525 7.004645 22 C 6.078628 9.902063 11.610759 6.935354 7.903117 23 C 6.760626 10.171885 11.196059 6.737152 7.951048 24 C 6.292518 9.279621 9.909403 5.591326 7.112088 25 C 4.975496 7.966991 8.981369 4.462902 6.105767 26 C 5.265205 2.373887 3.622780 2.358821 2.976258 27 C 6.429384 3.622426 2.346917 2.646311 3.596891 28 C 7.599746 4.074808 1.344884 4.030571 4.596179 29 C 7.843545 3.614756 2.351563 4.944226 5.069040 30 C 6.923813 2.342254 3.608203 4.795879 4.647170 31 C 5.599941 1.354619 4.065348 3.685063 3.638043 32 H 8.069443 6.888945 6.622802 4.774535 3.125373 33 H 6.765493 3.343994 4.897308 4.260237 2.133177 34 H 4.127036 4.781728 5.735800 0.974269 3.238777 35 H 2.848850 2.275505 6.230782 3.357461 4.114806 36 H 2.453899 7.229336 10.618159 6.047889 6.865020 37 H 4.432350 8.683921 11.343103 6.555846 7.251076 38 H 6.777333 10.756390 12.649861 7.952179 8.740808 39 H 7.114987 9.724785 9.754075 5.780364 7.444139 40 H 4.914958 7.361386 7.989462 3.627650 5.630121 41 H 6.571668 4.511207 2.587083 2.247756 3.718899 42 H 8.877719 4.500890 2.596524 5.987652 6.030931 43 H 7.363158 2.555096 4.506531 5.765298 5.380627 44 H 4.130820 2.333226 6.146427 3.360555 2.075372 45 H 3.541941 3.867919 6.737304 2.709402 2.045881 46 H 4.208343 4.652236 5.517063 2.615967 5.170074 47 H 3.467277 4.384619 6.609532 3.938437 5.954732 48 H 4.613222 3.474713 4.914456 3.348169 5.237591 6 7 8 9 10 6 N 0.000000 7 N 2.261260 0.000000 8 N 4.473237 6.431993 0.000000 9 N 9.129041 11.227524 7.624295 0.000000 10 C 1.320054 1.359439 5.759646 9.917588 0.000000 11 C 2.203398 1.321514 5.649942 11.283836 2.088243 12 C 2.438241 3.602034 3.345525 9.962255 3.475032 13 C 3.300561 4.376020 2.955637 9.967364 4.273126 14 C 4.630518 5.868218 2.474327 10.036617 5.726812 15 C 5.748330 6.878717 3.182307 10.375258 6.761190 16 C 4.757056 6.436822 1.302951 8.885042 6.015933 17 C 6.083809 8.071666 2.305143 7.760272 7.401890 18 C 5.280940 7.384781 1.379648 6.862053 6.588007 19 C 8.206811 10.361185 6.482050 1.159859 9.080451 20 C 5.645620 7.873076 2.463316 5.387461 6.876475 21 C 6.530627 8.781655 3.726329 4.831209 7.723559 22 C 7.238011 9.493454 4.871029 3.508703 8.325227 23 C 7.162035 9.377521 5.079532 2.595297 8.154885 24 C 6.362478 8.529626 4.247541 3.509268 7.353063 25 C 5.553227 7.738440 2.868480 4.832024 6.673468 26 C 3.993150 4.275924 4.420627 11.308281 4.589798 27 C 4.333183 4.331932 5.187484 11.482007 4.665171 28 C 5.394956 4.861542 6.538545 12.796503 5.476060 29 C 6.088797 5.318975 7.208884 13.881532 6.153521 30 C 5.852665 5.269555 6.681962 13.747363 6.096331 31 C 4.873320 4.766639 5.351283 12.526015 5.363173 32 H 2.099296 2.151366 6.393639 9.637834 1.080837 33 H 3.231557 2.148742 6.124009 12.220133 3.147829 34 H 3.266526 5.015764 1.926265 8.129256 4.389301 35 H 5.106433 6.101085 3.316521 10.930737 6.141697 36 H 6.955551 8.969490 3.347919 7.718640 8.262769 37 H 6.896044 9.101295 4.065800 5.634873 8.114163 38 H 8.056474 10.295699 5.827852 3.491319 9.113717 39 H 6.623555 8.677833 4.887658 3.492280 7.492074 40 H 5.165405 7.235889 2.525475 5.645540 6.256173 41 H 4.125977 4.411598 4.937718 10.681011 4.472404 42 H 7.024831 6.025732 8.283592 14.884023 6.961196 43 H 6.651722 5.946862 7.440756 14.657100 6.869779 44 H 3.262661 3.968831 4.036946 10.875135 4.124939 45 H 2.522414 4.196069 2.737436 9.113476 3.756042 46 H 5.645115 6.910041 3.002211 9.651588 6.643060 47 H 6.656263 7.875456 3.486568 10.576395 7.732280 48 H 6.074681 6.861053 4.184826 11.331534 6.938822 11 12 13 14 15 11 C 0.000000 12 C 2.522697 0.000000 13 C 3.346027 1.553554 0.000000 14 C 4.760569 2.549278 1.563837 0.000000 15 C 5.839151 3.921329 2.560267 1.535516 0.000000 16 C 5.443018 2.968036 2.521212 1.506480 2.487521 17 C 7.220724 4.774865 4.810216 3.917145 4.683999 18 C 6.668210 4.355228 4.256220 3.668890 4.359699 19 C 10.329854 8.891778 8.888886 8.909372 9.277188 20 C 7.372239 5.318685 5.261183 4.931396 5.495145 21 C 8.340781 6.338547 6.491851 6.137533 6.787141 22 C 9.211589 7.410119 7.553892 7.334005 7.902588 23 C 9.215079 7.603524 7.587621 7.528097 7.942609 24 C 8.348059 6.779830 6.569667 6.589194 6.879313 25 C 7.383923 5.594657 5.322127 5.229823 5.568214 26 C 3.218316 2.512409 1.526216 2.538100 3.003520 27 C 3.605726 3.567754 2.533153 3.629265 3.682338 28 C 4.237366 4.702523 3.806445 4.778969 4.684998 29 C 4.539634 5.064371 4.351022 5.133810 5.126166 30 C 4.232509 4.383409 3.849071 4.427626 4.658851 31 C 3.575563 3.107886 2.562995 3.125093 3.625057 32 H 3.131892 4.461680 5.200908 6.636369 7.615711 33 H 1.080477 2.854922 3.538884 4.813009 5.838188 34 H 4.374650 2.655280 1.924544 2.488089 3.075879 35 H 4.872825 2.750073 2.166480 1.092112 2.154498 36 H 8.144674 5.732859 5.869235 4.953817 5.683916 37 H 8.578900 6.487843 6.781077 6.303469 7.067095 38 H 10.039218 8.262405 8.510259 8.263385 8.882992 39 H 8.601677 7.243095 6.914392 7.064448 7.216392 40 H 6.851555 5.129232 4.619252 4.608388 4.789548 41 H 3.912738 3.807847 2.725412 3.871175 3.833178 42 H 5.363122 6.108948 5.433877 6.185463 6.094031 43 H 4.887337 5.066484 4.698356 5.102200 5.371880 44 H 2.733735 1.090368 2.190344 2.807935 4.226855 45 H 3.309046 1.090315 2.180518 2.761888 4.198650 46 H 6.023366 4.220510 2.781779 2.169511 1.092032 47 H 6.795334 4.715393 3.510904 2.171531 1.092348 48 H 5.800461 4.242381 2.824853 2.173980 1.092277 16 17 18 19 20 16 C 0.000000 17 C 2.431310 0.000000 18 C 2.226558 1.365993 0.000000 19 C 7.734899 6.613666 5.702198 0.000000 20 C 3.596573 2.537511 1.474677 4.227603 0.000000 21 C 4.716935 3.034777 2.503547 3.719586 1.400248 22 C 5.972916 4.411631 3.775462 2.453550 2.420880 23 C 6.316444 5.202720 4.266768 1.435438 2.792165 24 C 5.538482 4.939348 3.764799 2.453797 2.421010 25 C 4.155869 3.756633 2.486851 3.720114 1.399861 26 C 3.866640 6.243134 5.748605 10.258999 6.749667 27 C 4.882220 7.240943 6.555060 10.498577 7.364217 28 C 6.137894 8.534805 7.909096 11.834439 8.745739 29 C 6.585740 8.991413 8.551402 12.879940 9.539374 30 C 5.874185 8.214111 7.955372 12.694238 9.079988 31 C 4.527782 6.848286 6.598245 11.451482 7.747385 32 H 6.812059 8.021229 7.118929 8.895958 7.198819 33 H 5.697766 7.609076 7.193418 11.234950 8.049736 34 H 2.453050 4.195354 3.175591 7.072123 3.772420 35 H 2.120050 4.267303 4.329118 9.790067 5.699091 36 H 3.489712 1.079779 2.208778 6.611399 2.940065 37 H 4.822890 2.753570 2.729225 4.584744 2.161136 38 H 6.859520 5.077134 4.648616 2.675366 3.403675 39 H 6.179926 5.875686 4.633381 2.675761 3.403980 40 H 3.778654 4.023018 2.686505 4.593609 2.150934 41 H 4.904141 7.143551 6.283616 9.740680 6.905714 42 H 7.650930 10.059222 9.629245 13.898600 10.611276 43 H 6.517777 8.773171 8.654887 13.585976 9.854577 44 H 3.356358 5.095708 4.951286 9.788033 6.059535 45 H 2.579433 3.930821 3.509009 8.030029 4.423368 46 H 2.771819 4.805837 4.202444 8.590592 5.102918 47 H 2.697432 4.501072 4.416727 9.468511 5.611706 48 H 3.440355 5.716488 5.412518 10.249751 6.538523 21 22 23 24 25 21 C 0.000000 22 C 1.385601 0.000000 23 C 2.407635 1.399689 0.000000 24 C 2.789237 2.426707 1.399143 0.000000 25 C 2.414394 2.789160 2.407571 1.386121 0.000000 26 C 8.005949 9.042539 8.998229 7.904945 6.702753 27 C 8.679041 9.581331 9.337897 8.132114 7.056924 28 C 10.062240 10.964635 10.698420 9.472494 8.421715 29 C 10.818414 11.820496 11.681154 10.510691 9.378414 30 C 10.293841 11.396466 11.419713 10.343352 9.121451 31 C 8.937344 10.064403 10.147826 9.122096 7.867793 32 H 7.957045 8.390669 8.114926 7.366076 6.877795 33 H 9.046872 10.005226 10.067581 9.182846 8.135403 34 H 5.091804 5.978458 5.818420 4.709343 3.526957 35 H 6.793382 8.061474 8.385730 7.534700 6.162451 36 H 2.942635 4.261981 5.272402 5.281502 4.281303 37 H 1.084398 2.133401 3.385691 3.873399 3.401978 38 H 2.146850 1.083862 2.157579 3.408483 3.872996 39 H 3.873211 3.408592 2.157019 1.083981 2.147638 40 H 3.395686 3.872711 3.390752 2.142443 1.083568 41 H 8.239225 9.026587 8.651215 7.392690 6.419339 42 H 11.896417 12.887354 12.720007 11.529900 10.419548 43 H 11.021430 12.176227 12.282829 11.252806 9.998167 44 H 6.996850 8.149200 8.469565 7.717656 6.493490 45 H 5.341681 6.429145 6.724716 6.024351 4.851595 46 H 6.461657 7.448812 7.319195 6.159528 4.928042 47 H 6.817035 7.974613 8.117506 7.145023 5.828651 48 H 7.844144 8.946290 8.938138 7.824748 6.542662 26 27 28 29 30 26 C 0.000000 27 C 1.393749 0.000000 28 C 2.405792 1.385308 0.000000 29 C 2.825208 2.428901 1.384949 0.000000 30 C 2.443018 2.785968 2.380734 1.390394 0.000000 31 C 1.394882 2.378962 2.720502 2.394065 1.384310 32 H 5.559934 5.492962 6.270491 7.037916 7.091344 33 H 3.049742 3.543379 3.918173 3.899752 3.446000 34 H 3.196774 3.609144 4.993486 5.876984 5.634940 35 H 2.758446 4.040150 4.998687 5.055738 4.099505 36 H 7.296781 8.316134 9.604963 10.031203 9.209422 37 H 8.304607 9.118408 10.487227 11.129022 10.480121 38 H 10.013858 10.597463 11.981647 12.807378 12.337628 39 H 8.132019 8.174755 9.462086 10.593086 10.567368 40 H 5.898340 6.137720 7.480779 8.486374 8.320430 41 H 2.146035 1.081635 2.145995 3.402900 3.867496 42 H 3.908187 3.404873 2.147690 1.083161 2.162226 43 H 3.410123 3.868862 3.377270 2.162207 1.083386 44 H 2.752624 3.992850 4.928398 4.987653 4.058985 45 H 3.461354 4.469143 5.690061 6.121633 5.430964 46 H 3.332395 3.678430 4.770674 5.476119 5.248282 47 H 4.010179 4.743011 5.666740 5.989944 5.425501 48 H 2.668753 3.205892 3.956681 4.270921 3.875586 31 32 33 34 35 31 C 0.000000 32 H 6.400041 0.000000 33 H 2.983924 4.162711 0.000000 34 H 4.434780 5.025122 4.939659 0.000000 35 H 2.823861 7.125641 4.718045 3.490944 0.000000 36 H 7.845943 8.835291 8.537903 5.235582 5.212376 37 H 9.101463 8.414789 9.218515 5.622278 6.806273 38 H 10.990927 9.137129 10.836956 6.999176 8.928243 39 H 9.422580 7.413972 9.463029 4.995973 8.072197 40 H 7.124783 6.524874 7.563199 2.752424 5.623865 41 H 3.367020 5.154845 4.126321 3.169552 4.522641 42 H 3.386795 7.796369 4.661750 6.930398 6.063024 43 H 2.135602 7.883908 3.961894 6.556511 4.572203 44 H 2.821628 5.160998 2.696270 3.633673 2.562684 45 H 4.113835 4.605325 3.796736 2.539847 3.070286 46 H 4.258936 7.389774 6.180090 2.647906 3.061401 47 H 4.432666 8.586443 6.758225 3.889091 2.512491 48 H 3.076737 7.833388 5.640749 3.742918 2.474022 36 37 38 39 40 36 H 0.000000 37 H 2.336608 0.000000 38 H 4.726906 2.457385 0.000000 39 H 6.291864 4.957340 4.303470 0.000000 40 H 4.747485 4.298099 4.956556 2.472112 0.000000 41 H 8.219287 8.790099 10.065031 7.332842 5.455432 42 H 11.095130 12.212092 13.878742 11.571528 9.507806 43 H 9.719433 11.124013 13.085622 11.529217 9.238666 44 H 5.985797 7.000212 8.945389 8.242359 6.075954 45 H 4.836336 5.447342 7.241148 6.598919 4.561309 46 H 5.816700 6.899144 8.475753 6.380781 4.040695 47 H 5.393043 7.007449 8.908437 7.556034 5.157837 48 H 6.714307 8.125851 9.936791 8.085785 5.700236 41 42 43 44 45 41 H 0.000000 42 H 4.287891 0.000000 43 H 4.950474 2.518493 0.000000 44 H 4.475663 5.984601 4.538782 0.000000 45 H 4.538508 7.176799 6.087515 1.771955 0.000000 46 H 3.518050 6.435995 6.082709 4.762082 4.411306 47 H 4.911891 6.909397 6.005922 4.906909 4.853003 48 H 3.563909 5.172155 4.573772 4.424126 4.756244 46 47 48 46 H 0.000000 47 H 1.775962 0.000000 48 H 1.774635 1.771162 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2319120 0.0729732 0.0655470 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.4770518046 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4345955865 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-13308.chk" B after Tr= -0.000006 0.000000 0.000006 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 9.33D-15 for 3671. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 2953 902. Iteration 1 A^-1*A deviation from unit magnitude is 9.55D-15 for 3671. Iteration 1 A^-1*A deviation from orthogonality is 2.32D-15 for 3634 726. Error on total polarization charges = 0.01037 SCF Done: E(RwB97XD) = -1794.99735037 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 0.000000124 0.000001785 0.000001078 2 9 0.000000433 0.000001714 0.000001257 3 9 -0.000001619 -0.000000595 -0.000000803 4 8 -0.000000590 -0.000000305 -0.000000168 5 7 0.000001815 -0.000000313 0.000000367 6 7 0.000001429 -0.000001293 -0.000000501 7 7 0.000001844 -0.000000782 -0.000000462 8 7 -0.000000126 0.000000663 -0.000000022 9 7 -0.000000405 -0.000003086 -0.000002242 10 6 0.000002041 -0.000002378 -0.000000656 11 6 0.000001532 -0.000000899 0.000000067 12 6 0.000001567 0.000000412 0.000000472 13 6 0.000000107 0.000000514 0.000000756 14 6 -0.000000271 0.000001140 0.000000899 15 6 -0.000001907 0.000001178 0.000000309 16 6 -0.000000592 0.000001106 0.000000674 17 6 0.000000274 0.000001215 0.000000915 18 6 -0.000000416 0.000000545 0.000000454 19 6 0.000000094 -0.000002480 -0.000001568 20 6 -0.000000058 -0.000000069 -0.000000227 21 6 0.000000383 -0.000000339 0.000000062 22 6 0.000000926 -0.000001215 -0.000000811 23 6 -0.000000121 -0.000001701 -0.000001016 24 6 -0.000000838 -0.000001799 -0.000000857 25 6 -0.000000243 -0.000001211 -0.000000834 26 6 -0.000000127 0.000000424 -0.000000057 27 6 -0.000000817 0.000000009 -0.000000154 28 6 -0.000001040 -0.000000057 -0.000000073 29 6 -0.000000819 0.000000665 0.000000054 30 6 -0.000000335 0.000001418 0.000000929 31 6 -0.000000181 0.000001523 0.000000757 32 1 0.000002358 -0.000002383 -0.000000942 33 1 0.000001756 0.000000110 0.000000320 34 1 -0.000000364 -0.000000227 -0.000000542 35 1 -0.000000253 0.000001908 0.000001122 36 1 0.000000536 0.000001406 0.000001018 37 1 0.000000749 0.000000188 0.000000219 38 1 0.000000863 -0.000001135 -0.000000495 39 1 -0.000001008 -0.000002216 -0.000001654 40 1 -0.000001024 -0.000000903 -0.000000934 41 1 -0.000001226 -0.000000519 -0.000000592 42 1 -0.000000985 0.000000745 0.000000230 43 1 -0.000000108 0.000001959 0.000001188 44 1 0.000001359 0.000000852 0.000000907 45 1 0.000001225 0.000000272 0.000000325 46 1 -0.000002027 0.000000826 0.000000051 47 1 -0.000002024 0.000001877 0.000000696 48 1 -0.000001890 0.000001449 0.000000484 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003086 RMS 0.000001095 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000000533 RMS 0.000000135 Search for a local minimum. Step number 235 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 DE= -1.86D-11 DEPred=-1.57D-10 R= 1.19D-01 Trust test= 1.19D-01 RLast= 1.03D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 -1 -1 0 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 ITU= 0 -1 -1 0 0 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 ITU= 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 ITU= 0 0 -1 0 0 -1 -1 0 0 0 -1 0 0 0 -1 0 0 -1 0 0 ITU= -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 0 0 -1 -1 0 -1 0 -1 Eigenvalues --- 0.00182 0.00297 0.00390 0.00651 0.00713 Eigenvalues --- 0.00794 0.01015 0.01230 0.01404 0.01499 Eigenvalues --- 0.01676 0.01727 0.01788 0.01820 0.01905 Eigenvalues --- 0.01993 0.02075 0.02126 0.02167 0.02180 Eigenvalues --- 0.02200 0.02231 0.02298 0.02345 0.02348 Eigenvalues --- 0.02579 0.02633 0.02809 0.02836 0.03212 Eigenvalues --- 0.03315 0.03353 0.03878 0.04104 0.04392 Eigenvalues --- 0.04820 0.05089 0.05205 0.05330 0.05411 Eigenvalues --- 0.05656 0.05971 0.06275 0.06778 0.07074 Eigenvalues --- 0.07589 0.08545 0.08800 0.09519 0.09860 Eigenvalues --- 0.11516 0.12599 0.12999 0.13330 0.13620 Eigenvalues --- 0.14158 0.14578 0.14776 0.15267 0.15348 Eigenvalues --- 0.15422 0.15834 0.15912 0.16136 0.16507 Eigenvalues --- 0.17053 0.18249 0.18635 0.19286 0.19791 Eigenvalues --- 0.20384 0.20864 0.21306 0.21699 0.22003 Eigenvalues --- 0.22090 0.22265 0.22750 0.23250 0.23658 Eigenvalues --- 0.24776 0.24938 0.25082 0.26041 0.27581 Eigenvalues --- 0.28064 0.28180 0.29024 0.30268 0.30929 Eigenvalues --- 0.31705 0.31961 0.32440 0.33334 0.33517 Eigenvalues --- 0.33855 0.34379 0.34548 0.34748 0.34940 Eigenvalues --- 0.35264 0.35324 0.35402 0.35532 0.35689 Eigenvalues --- 0.35754 0.35791 0.36033 0.36475 0.36510 Eigenvalues --- 0.36829 0.37620 0.38492 0.38942 0.39628 Eigenvalues --- 0.40747 0.41478 0.42767 0.43347 0.44609 Eigenvalues --- 0.44755 0.45893 0.45977 0.46902 0.47601 Eigenvalues --- 0.48285 0.48825 0.49035 0.49696 0.50656 Eigenvalues --- 0.51100 0.53258 0.53865 0.53995 0.57845 Eigenvalues --- 0.60553 0.63624 1.26741 En-DIIS/RFO-DIIS IScMMF= 0 using points: 235 234 233 232 231 RFO step: Lambda=-1.17109786D-11. DidBck=T Rises=F RFO-DIIS coefs: 0.41977 0.12177 0.37453 0.09030 -0.00637 Iteration 1 RMS(Cart)= 0.00000650 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27539 0.00000 0.00000 0.00000 0.00000 3.27539 R2 3.24657 0.00000 0.00000 0.00000 0.00000 3.24657 R3 2.55986 0.00000 0.00000 0.00000 0.00000 2.55986 R4 2.54146 0.00000 0.00000 0.00000 0.00000 2.54146 R5 2.65406 0.00000 0.00000 0.00000 0.00000 2.65406 R6 1.84110 0.00000 0.00000 0.00000 0.00000 1.84110 R7 2.55558 0.00000 0.00000 0.00000 0.00000 2.55558 R8 2.54013 0.00000 0.00000 0.00000 0.00000 2.54013 R9 2.73568 0.00000 0.00000 0.00000 0.00000 2.73568 R10 2.49454 0.00000 0.00000 0.00000 0.00000 2.49454 R11 2.56897 0.00000 0.00000 0.00000 0.00000 2.56897 R12 2.49730 0.00000 0.00000 0.00000 0.00000 2.49730 R13 2.46222 0.00000 0.00000 0.00000 0.00000 2.46222 R14 2.60716 0.00000 0.00000 0.00000 0.00000 2.60716 R15 2.19182 0.00000 0.00000 0.00000 0.00000 2.19182 R16 2.04249 0.00000 0.00000 0.00000 0.00000 2.04249 R17 2.04181 0.00000 0.00000 0.00000 0.00000 2.04181 R18 2.93579 0.00000 0.00000 0.00000 0.00000 2.93579 R19 2.06050 0.00000 0.00000 0.00000 0.00000 2.06050 R20 2.06040 0.00000 0.00000 0.00000 0.00000 2.06040 R21 2.95522 0.00000 0.00000 0.00000 0.00000 2.95522 R22 2.88413 0.00000 0.00000 0.00000 0.00000 2.88413 R23 2.90170 0.00000 0.00000 0.00000 0.00000 2.90171 R24 2.84683 0.00000 0.00000 0.00000 0.00000 2.84683 R25 2.06379 0.00000 0.00000 0.00000 0.00000 2.06379 R26 2.06364 0.00000 0.00000 0.00000 0.00000 2.06364 R27 2.06424 0.00000 0.00000 0.00000 0.00000 2.06424 R28 2.06410 0.00000 0.00000 0.00000 0.00000 2.06410 R29 2.58135 0.00000 0.00000 0.00000 0.00000 2.58135 R30 2.04049 0.00000 0.00000 0.00000 0.00000 2.04049 R31 2.78674 0.00000 0.00000 0.00000 0.00000 2.78674 R32 2.71258 0.00000 0.00000 0.00000 0.00000 2.71258 R33 2.64609 0.00000 0.00000 0.00000 0.00000 2.64609 R34 2.64535 0.00000 0.00000 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3.13798 0.00000 0.00000 0.00000 0.00000 3.13798 D90 0.00040 0.00000 0.00000 0.00000 0.00000 0.00040 D91 0.00603 0.00000 0.00000 0.00000 0.00000 0.00603 D92 -3.13154 0.00000 0.00000 0.00000 0.00000 -3.13155 D93 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D94 0.00317 0.00000 0.00000 0.00000 0.00000 0.00317 D95 -0.00402 0.00000 0.00000 0.00000 0.00000 -0.00401 D96 3.14074 0.00000 0.00000 0.00000 0.00000 3.14074 D97 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 D98 -3.13507 0.00000 0.00000 0.00000 0.00000 -3.13507 D99 3.13841 0.00000 0.00000 0.00000 0.00000 3.13840 D100 0.00335 0.00000 0.00000 0.00000 0.00000 0.00335 D101 -3.10965 0.00000 0.00000 0.00000 -0.00001 -3.10965 D102 0.02720 0.00000 0.00000 0.00000 0.00000 0.02720 D103 0.00176 0.00000 0.00000 0.00000 0.00000 0.00176 D104 3.13861 0.00000 0.00000 0.00000 0.00000 3.13861 D105 -0.02215 0.00000 0.00000 0.00000 0.00000 -0.02215 D106 3.10871 0.00000 0.00000 0.00000 0.00000 3.10872 D107 -3.13280 0.00000 0.00000 0.00000 0.00000 -3.13280 D108 -0.00194 0.00000 0.00000 0.00000 0.00000 -0.00193 D109 3.13917 0.00000 0.00000 0.00000 0.00000 3.13917 D110 -0.00043 0.00000 0.00000 0.00000 0.00000 -0.00043 D111 0.00235 0.00000 0.00000 0.00000 0.00000 0.00235 D112 -3.13725 0.00000 0.00000 0.00000 0.00000 -3.13725 D113 -3.14042 0.00000 0.00000 0.00000 0.00000 -3.14042 D114 0.00062 0.00000 0.00000 0.00000 0.00000 0.00062 D115 -0.00083 0.00000 0.00000 0.00000 0.00000 -0.00083 D116 3.14022 0.00000 0.00000 0.00000 0.00000 3.14022 D117 0.00069 0.00000 0.00000 0.00000 0.00000 0.00069 D118 3.14116 0.00000 0.00000 0.00000 0.00000 3.14116 D119 -3.14035 0.00000 0.00000 0.00000 0.00000 -3.14035 D120 0.00012 0.00000 0.00000 0.00000 0.00000 0.00012 D121 3.13176 0.00000 0.00000 0.00000 0.00000 3.13176 D122 0.00071 0.00000 0.00000 0.00000 0.00000 0.00071 D123 -0.00873 0.00000 0.00000 0.00000 0.00000 -0.00873 D124 -3.13978 0.00000 0.00000 0.00000 0.00000 -3.13978 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000030 0.000006 NO RMS Displacement 0.000006 0.000004 NO Predicted change in Energy=-1.939778D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992902 7.927697 6.677249 2 9 0 -2.007025 10.812336 2.835648 3 9 0 2.412040 9.469451 -0.000105 4 8 0 1.072982 8.393438 4.471214 5 7 0 1.117246 11.169700 5.084437 6 7 0 2.151753 10.906559 5.914751 7 7 0 2.699655 12.550849 4.462372 8 7 0 -0.511388 7.358184 6.486225 9 7 0 3.789806 4.281876 11.978576 10 6 0 3.071503 11.759330 5.503189 11 6 0 1.464071 12.145309 4.227282 12 6 0 -0.104893 10.396146 5.145309 13 6 0 -0.064488 9.169025 4.193430 14 6 0 -1.365202 8.319447 4.372161 15 6 0 -1.373765 7.104243 3.433536 16 6 0 -1.499387 7.859310 5.800359 17 6 0 -2.209262 7.235666 8.040541 18 6 0 -0.890947 7.007104 7.765329 19 6 0 2.997861 4.744236 11.268423 20 6 0 0.109687 6.428975 8.681393 21 6 0 -0.108382 6.398466 10.064221 22 6 0 0.832841 5.843621 10.916358 23 6 0 2.017519 5.316168 10.389614 24 6 0 2.251278 5.348906 9.010525 25 6 0 1.300594 5.902580 8.167332 26 6 0 0.062454 9.652386 2.751354 27 6 0 1.187981 9.325461 1.997136 28 6 0 1.313260 9.799683 0.701568 29 6 0 0.352941 10.600267 0.105803 30 6 0 -0.775602 10.932575 0.846856 31 6 0 -0.899270 10.457744 2.141288 32 1 0 4.042576 11.816660 5.974292 33 1 0 0.794609 12.524702 3.468788 34 1 0 0.904674 7.946529 5.320416 35 1 0 -2.219802 8.957037 4.135845 36 1 0 -2.757777 7.022051 8.945761 37 1 0 -1.011550 6.825600 10.485840 38 1 0 0.658262 5.825474 11.985913 39 1 0 3.169988 4.940399 8.605421 40 1 0 1.475405 5.924241 7.098177 41 1 0 1.961294 8.705444 2.430147 42 1 0 0.485445 10.953801 -0.909428 43 1 0 -1.558930 11.555846 0.432542 44 1 0 -0.946221 11.045172 4.900696 45 1 0 -0.210295 10.061446 6.177613 46 1 0 -0.494588 6.482329 3.614660 47 1 0 -2.270370 6.502884 3.599943 48 1 0 -1.365045 7.426654 2.389962 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.904182 0.000000 3 F 8.727969 5.419683 0.000000 4 O 4.649184 4.244124 4.789945 0.000000 5 N 5.471833 3.865984 5.515424 2.843525 0.000000 6 N 5.993538 5.175441 6.092499 3.092462 1.352357 7 N 7.660576 5.274609 5.430602 4.464327 2.190561 8 N 2.553184 5.243550 7.421344 2.764461 4.375513 9 N 9.348862 12.642915 13.126232 8.980343 10.105140 10 C 7.268895 5.814123 5.997056 4.048245 2.083779 11 C 6.607208 3.970135 5.092117 3.780078 1.344178 12 C 4.096422 3.020903 5.802499 2.419222 1.447659 13 C 4.035574 2.884007 4.879465 1.404470 2.488592 14 C 2.848913 2.997884 5.891245 2.441316 3.846275 15 C 3.717709 3.808995 5.631732 2.953873 5.045647 16 C 1.733262 4.215160 7.178941 2.944317 4.279953 17 C 1.718012 6.318574 9.539298 4.985344 5.939767 18 C 2.539611 6.326704 8.790611 4.078006 5.342961 19 C 8.191614 11.531801 12.233174 7.951345 9.113999 20 C 3.986078 7.607041 9.482285 4.744751 6.035541 21 C 4.704315 8.679825 10.820079 6.054524 7.004648 22 C 6.078628 9.902063 11.610756 6.935352 7.903120 23 C 6.760626 10.171884 11.196055 6.737151 7.951053 24 C 6.292516 9.279619 9.909398 5.591324 7.112091 25 C 4.975495 7.966989 8.981364 4.462899 6.105769 26 C 5.265207 2.373887 3.622780 2.358821 2.976257 27 C 6.429385 3.622426 2.346917 2.646310 3.596894 28 C 7.599746 4.074808 1.344884 4.030570 4.596184 29 C 7.843545 3.614757 2.351563 4.944226 5.069045 30 C 6.923814 2.342254 3.608204 4.795879 4.647171 31 C 5.599944 1.354619 4.065349 3.685063 3.638041 32 H 8.069457 6.888936 6.622798 4.774535 3.125373 33 H 6.765494 3.343982 4.897332 4.260245 2.133177 34 H 4.127039 4.781727 5.735798 0.974268 3.238781 35 H 2.848852 2.275505 6.230779 3.357461 4.114802 36 H 2.453899 7.229341 10.618158 6.047890 6.865029 37 H 4.432352 8.683921 11.343101 6.555846 7.251078 38 H 6.777334 10.756390 12.649859 7.952178 8.740812 39 H 7.114985 9.724783 9.754069 5.780362 7.444143 40 H 4.914955 7.361382 7.989455 3.627645 5.630121 41 H 6.571668 4.511206 2.587084 2.247754 3.718901 42 H 8.877718 4.500890 2.596523 5.987652 6.030937 43 H 7.363159 2.555096 4.506532 5.765298 5.380628 44 H 4.130823 2.333226 6.146435 3.360555 2.075371 45 H 3.541952 3.867921 6.737306 2.709400 2.045881 46 H 4.208338 4.652235 5.517056 2.615970 5.170078 47 H 3.467269 4.384618 6.609525 3.938440 5.954733 48 H 4.613219 3.474712 4.914449 3.348172 5.237591 6 7 8 9 10 6 N 0.000000 7 N 2.261260 0.000000 8 N 4.473238 6.431994 0.000000 9 N 9.129053 11.227541 7.624294 0.000000 10 C 1.320054 1.359439 5.759648 9.917606 0.000000 11 C 2.203398 1.321514 5.649941 11.283846 2.088243 12 C 2.438240 3.602033 3.345520 9.962255 3.475031 13 C 3.300559 4.376020 2.955634 9.967362 4.273124 14 C 4.630519 5.868217 2.474327 10.036615 5.726812 15 C 5.748331 6.878719 3.182310 10.375256 6.761191 16 C 4.757061 6.436824 1.302951 8.885042 6.015937 17 C 6.083821 8.071675 2.305143 7.760272 7.401903 18 C 5.280948 7.384786 1.379648 6.862052 6.588015 19 C 8.206821 10.361200 6.482049 1.159859 9.080467 20 C 5.645626 7.873082 2.463316 5.387460 6.876483 21 C 6.530636 8.781663 3.726329 4.831209 7.723570 22 C 7.238020 9.493464 4.871029 3.508703 8.325240 23 C 7.162045 9.377533 5.079532 2.595296 8.154898 24 C 6.362486 8.529638 4.247541 3.509267 7.353075 25 C 5.553233 7.738449 2.868480 4.832023 6.673477 26 C 3.993144 4.275921 4.420625 11.308279 4.589792 27 C 4.333178 4.331936 5.187481 11.482003 4.665167 28 C 5.394954 4.861548 6.538541 12.796500 5.476057 29 C 6.088795 5.318979 7.208880 13.881529 6.153519 30 C 5.852661 5.269552 6.681959 13.747362 6.096325 31 C 4.873315 4.766632 5.351280 12.526014 5.363165 32 H 2.099296 2.151366 6.393643 9.637857 1.080837 33 H 3.231557 2.148742 6.124006 12.220142 3.147829 34 H 3.266529 5.015771 1.926264 8.129254 4.389305 35 H 5.106431 6.101079 3.316519 10.930735 6.141692 36 H 6.955566 8.969501 3.347919 7.718638 8.262784 37 H 6.896054 9.101302 4.065800 5.634875 8.114174 38 H 8.056485 10.295710 5.827851 3.491320 9.113731 39 H 6.623561 8.677847 4.887658 3.492278 7.492086 40 H 5.165407 7.235896 2.525475 5.645540 6.256179 41 H 4.125972 4.411605 4.937715 10.681007 4.472401 42 H 7.024830 6.025738 8.283588 14.884020 6.961195 43 H 6.651718 5.946857 7.440752 14.657098 6.869773 44 H 3.262662 3.968829 4.036938 10.875133 4.124939 45 H 2.522416 4.196069 2.737430 9.113474 3.756043 46 H 5.645118 6.910047 3.002215 9.651587 6.643064 47 H 6.656265 7.875457 3.486572 10.576394 7.732282 48 H 6.074680 6.861053 4.184828 11.331533 6.938820 11 12 13 14 15 11 C 0.000000 12 C 2.522696 0.000000 13 C 3.346028 1.553554 0.000000 14 C 4.760567 2.549277 1.563837 0.000000 15 C 5.839152 3.921330 2.560268 1.535516 0.000000 16 C 5.443018 2.968036 2.521212 1.506480 2.487521 17 C 7.220728 4.774868 4.810217 3.917146 4.683997 18 C 6.668212 4.355226 4.256219 3.668890 4.359700 19 C 10.329863 8.891777 8.888884 8.909370 9.277187 20 C 7.372241 5.318682 5.261181 4.931396 5.495146 21 C 8.340784 6.338545 6.491849 6.137533 6.787142 22 C 9.211594 7.410117 7.553891 7.334004 7.902588 23 C 9.215086 7.603522 7.587618 7.528096 7.942609 24 C 8.348066 6.779828 6.569664 6.589192 6.879313 25 C 7.383927 5.594654 5.322124 5.229821 5.568215 26 C 3.218316 2.512411 1.526217 2.538099 3.003519 27 C 3.605734 3.567756 2.533153 3.629264 3.682336 28 C 4.237377 4.702527 3.806445 4.778966 4.684992 29 C 4.539643 5.064376 4.351023 5.133806 5.126158 30 C 4.232509 4.383413 3.849072 4.427623 4.658845 31 C 3.575559 3.107888 2.562995 3.125092 3.625054 32 H 3.131892 4.461679 5.200905 6.636369 7.615712 33 H 1.080477 2.854921 3.538886 4.813007 5.838190 34 H 4.374656 2.655279 1.924543 2.488090 3.075881 35 H 4.872819 2.750071 2.166480 1.092112 2.154499 36 H 8.144680 5.732865 5.869237 4.953818 5.683913 37 H 8.578902 6.487842 6.781076 6.303469 7.067096 38 H 10.039224 8.262404 8.510258 8.263385 8.882992 39 H 8.601685 7.243093 6.914389 7.064446 7.216392 40 H 6.851558 5.129227 4.619247 4.608386 4.789548 41 H 3.912748 3.807848 2.725411 3.871173 3.833177 42 H 5.363132 6.108954 5.433877 6.185459 6.094021 43 H 4.887336 5.066488 4.698356 5.102197 5.371873 44 H 2.733733 1.090368 2.190344 2.807931 4.226852 45 H 3.309045 1.090315 2.180518 2.761889 4.198652 46 H 6.023371 4.220511 2.781780 2.169511 1.092032 47 H 6.795334 4.715393 3.510905 2.171532 1.092348 48 H 5.800461 4.242381 2.824855 2.173980 1.092277 16 17 18 19 20 16 C 0.000000 17 C 2.431310 0.000000 18 C 2.226559 1.365993 0.000000 19 C 7.734898 6.613666 5.702198 0.000000 20 C 3.596573 2.537511 1.474677 4.227602 0.000000 21 C 4.716935 3.034779 2.503547 3.719586 1.400249 22 C 5.972916 4.411632 3.775462 2.453550 2.420879 23 C 6.316444 5.202720 4.266768 1.435438 2.792164 24 C 5.538482 4.939347 3.764798 2.453796 2.421010 25 C 4.155869 3.756632 2.486851 3.720113 1.399861 26 C 3.866640 6.243135 5.748604 10.258997 6.749665 27 C 4.882219 7.240943 6.555058 10.498574 7.364214 28 C 6.137891 8.534804 7.909094 11.834435 8.745735 29 C 6.585737 8.991412 8.551399 12.879937 9.539371 30 C 5.874183 8.214111 7.955370 12.694236 9.079985 31 C 4.527781 6.848288 6.598244 11.451480 7.747383 32 H 6.812065 8.021245 7.118939 8.895978 7.198831 33 H 5.697764 7.609077 7.193417 11.234957 8.049736 34 H 2.453052 4.195355 3.175590 7.072121 3.772419 35 H 2.120050 4.267304 4.329117 9.790065 5.699090 36 H 3.489713 1.079779 2.208777 6.611397 2.940064 37 H 4.822890 2.753571 2.729225 4.584745 2.161136 38 H 6.859520 5.077135 4.648616 2.675367 3.403675 39 H 6.179925 5.875685 4.633380 2.675759 3.403979 40 H 3.778652 4.023016 2.686504 4.593608 2.150935 41 H 4.904139 7.143549 6.283614 9.740675 6.905710 42 H 7.650927 10.059221 9.629242 13.898597 10.611273 43 H 6.517775 8.773172 8.654885 13.585974 9.854575 44 H 3.356353 5.095708 4.951281 9.788030 6.059529 45 H 2.579434 3.930827 3.509008 8.030027 4.423364 46 H 2.771819 4.805834 4.202445 8.590591 5.102919 47 H 2.697432 4.501068 4.416729 9.468511 5.611709 48 H 3.440356 5.716486 5.412519 10.249750 6.538524 21 22 23 24 25 21 C 0.000000 22 C 1.385601 0.000000 23 C 2.407635 1.399689 0.000000 24 C 2.789237 2.426707 1.399143 0.000000 25 C 2.414395 2.789160 2.407571 1.386120 0.000000 26 C 8.005948 9.042537 8.998227 7.904942 6.702749 27 C 8.679039 9.581329 9.337893 8.132110 7.056920 28 C 10.062237 10.964633 10.698417 9.472490 8.421711 29 C 10.818412 11.820494 11.681151 10.510687 9.378409 30 C 10.293840 11.396465 11.419711 10.343348 9.121448 31 C 8.937343 10.064402 10.147824 9.122093 7.867790 32 H 7.957059 8.390686 8.114944 7.366091 6.877807 33 H 9.046871 10.005228 10.067586 9.182852 8.135406 34 H 5.091804 5.978457 5.818418 4.709341 3.526955 35 H 6.793381 8.061473 8.385729 7.534698 6.162450 36 H 2.942636 4.261982 5.272400 5.281500 4.281301 37 H 1.084398 2.133402 3.385691 3.873400 3.401978 38 H 2.146850 1.083862 2.157578 3.408482 3.872996 39 H 3.873211 3.408592 2.157019 1.083981 2.147638 40 H 3.395687 3.872712 3.390752 2.142444 1.083569 41 H 8.239222 9.026583 8.651211 7.392686 6.419334 42 H 11.896415 12.887352 12.720004 11.529895 10.419543 43 H 11.021429 12.176226 12.282828 11.252803 9.998163 44 H 6.996845 8.149196 8.469561 7.717651 6.493485 45 H 5.341678 6.429143 6.724713 6.024348 4.851591 46 H 6.461658 7.448812 7.319195 6.159528 4.928043 47 H 6.817037 7.974614 8.117507 7.145024 5.828653 48 H 7.844145 8.946290 8.938138 7.824747 6.542662 26 27 28 29 30 26 C 0.000000 27 C 1.393748 0.000000 28 C 2.405792 1.385308 0.000000 29 C 2.825208 2.428901 1.384949 0.000000 30 C 2.443018 2.785968 2.380735 1.390394 0.000000 31 C 1.394882 2.378963 2.720502 2.394065 1.384310 32 H 5.559927 5.492955 6.270485 7.037911 7.091336 33 H 3.049748 3.543394 3.918193 3.899769 3.446006 34 H 3.196774 3.609142 4.993484 5.876983 5.634939 35 H 2.758445 4.040149 4.998684 5.055734 4.099502 36 H 7.296783 8.316134 9.604962 10.031203 9.209423 37 H 8.304606 9.118407 10.487226 11.129021 10.480121 38 H 10.013857 10.597462 11.981645 12.807377 12.337628 39 H 8.132016 8.174751 9.462081 10.593081 10.567364 40 H 5.898336 6.137714 7.480772 8.486368 8.320424 41 H 2.146034 1.081635 2.145996 3.402901 3.867496 42 H 3.908187 3.404873 2.147690 1.083161 2.162226 43 H 3.410123 3.868862 3.377271 2.162207 1.083386 44 H 2.752627 3.992854 4.928405 4.987661 4.058991 45 H 3.461355 4.469144 5.690063 6.121638 5.430968 46 H 3.332395 3.678428 4.770667 5.476112 5.248276 47 H 4.010179 4.743008 5.666734 5.989935 5.425494 48 H 2.668753 3.205890 3.956674 4.270911 3.875579 31 32 33 34 35 31 C 0.000000 32 H 6.400032 0.000000 33 H 2.983923 4.162711 0.000000 34 H 4.434779 5.025126 4.939666 0.000000 35 H 2.823859 7.125638 4.718036 3.490944 0.000000 36 H 7.845946 8.835310 8.537905 5.235583 5.212377 37 H 9.101462 8.414804 9.218513 5.622277 6.806272 38 H 10.990927 9.137148 10.836958 6.999175 8.928243 39 H 9.422577 7.413988 9.463037 4.995971 8.072195 40 H 7.124779 6.524882 7.563202 2.752420 5.623862 41 H 3.367020 5.154839 4.126337 3.169550 4.522639 42 H 3.386795 7.796366 4.661769 6.930397 6.063020 43 H 2.135602 7.883901 3.961896 6.556510 4.572200 44 H 2.821632 5.160998 2.696267 3.633671 2.562677 45 H 4.113837 4.605326 3.796734 2.539846 3.070286 46 H 4.258934 7.389778 6.180095 2.647909 3.061402 47 H 4.432663 8.586445 6.758223 3.889093 2.512492 48 H 3.076734 7.833386 5.640750 3.742920 2.474023 36 37 38 39 40 36 H 0.000000 37 H 2.336610 0.000000 38 H 4.726907 2.457386 0.000000 39 H 6.291860 4.957340 4.303470 0.000000 40 H 4.747482 4.298099 4.956556 2.472113 0.000000 41 H 8.219285 8.790096 10.065027 7.332837 5.455426 42 H 11.095129 12.212091 13.878741 11.571522 9.507799 43 H 9.719435 11.124013 13.085622 11.529213 9.238661 44 H 5.985799 7.000207 8.945386 8.242355 6.075947 45 H 4.836344 5.447341 7.241146 6.598916 4.561303 46 H 5.816696 6.899145 8.475754 6.380781 4.040696 47 H 5.393039 7.007450 8.908439 7.556035 5.157839 48 H 6.714305 8.125851 9.936791 8.085784 5.700235 41 42 43 44 45 41 H 0.000000 42 H 4.287891 0.000000 43 H 4.950474 2.518493 0.000000 44 H 4.475665 5.984610 4.538789 0.000000 45 H 4.538507 7.176804 6.087520 1.771954 0.000000 46 H 3.518049 6.435985 6.082703 4.762080 4.411308 47 H 4.911890 6.909385 6.005914 4.906905 4.853005 48 H 3.563909 5.172143 4.573764 4.424124 4.756246 46 47 48 46 H 0.000000 47 H 1.775962 0.000000 48 H 1.774635 1.771162 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2319118 0.0729732 0.0655470 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.4769485398 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4344923238 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-13308.chk" B after Tr= 0.000001 0.000000 -0.000001 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 6.99D-15 for 3646. Iteration 1 A*A^-1 deviation from orthogonality is 2.59D-15 for 3643 3507. Iteration 1 A^-1*A deviation from unit magnitude is 6.77D-15 for 3646. Iteration 1 A^-1*A deviation from orthogonality is 2.55D-15 for 2953 902. Error on total polarization charges = 0.01037 SCF Done: E(RwB97XD) = -1794.99735037 A.U. after 3 cycles NFock= 3 Conv=0.48D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000019 0.000002051 0.000001167 2 9 0.000000380 0.000001739 0.000001233 3 9 -0.000001605 -0.000000517 -0.000000715 4 8 -0.000000465 -0.000000426 -0.000000128 5 7 0.000001570 -0.000000333 0.000000104 6 7 0.000001686 -0.000001396 -0.000000145 7 7 0.000002020 -0.000001409 -0.000000452 8 7 -0.000000287 0.000000319 0.000000209 9 7 -0.000000318 -0.000002877 -0.000002161 10 6 0.000002180 -0.000001733 -0.000000621 11 6 0.000001680 -0.000000452 -0.000000180 12 6 0.000001095 0.000000308 0.000000392 13 6 -0.000000054 0.000000546 0.000000505 14 6 -0.000000555 0.000001142 0.000000780 15 6 -0.000001820 0.000001331 0.000000367 16 6 -0.000000310 0.000001047 0.000000751 17 6 0.000000371 0.000001258 0.000001030 18 6 -0.000000161 0.000000412 0.000000150 19 6 0.000000230 -0.000002783 -0.000001259 20 6 -0.000000051 -0.000000282 -0.000000311 21 6 0.000000422 -0.000000376 -0.000000274 22 6 0.000000567 -0.000001154 -0.000000581 23 6 -0.000000149 -0.000001695 -0.000001355 24 6 -0.000000580 -0.000001703 -0.000001055 25 6 -0.000000714 -0.000000925 -0.000000717 26 6 -0.000000352 0.000000578 0.000000096 27 6 -0.000000822 -0.000000057 -0.000000269 28 6 -0.000001085 -0.000000008 -0.000000177 29 6 -0.000000765 0.000000778 0.000000265 30 6 -0.000000346 0.000001323 0.000000933 31 6 -0.000000087 0.000001315 0.000000614 32 1 0.000002250 -0.000002408 -0.000000960 33 1 0.000001795 -0.000000011 0.000000380 34 1 -0.000000358 -0.000000281 -0.000000389 35 1 -0.000000220 0.000001819 0.000001067 36 1 0.000000463 0.000001479 0.000000957 37 1 0.000000902 0.000000185 0.000000275 38 1 0.000000906 -0.000001152 -0.000000452 39 1 -0.000000991 -0.000002222 -0.000001608 40 1 -0.000001004 -0.000000980 -0.000000868 41 1 -0.000001167 -0.000000542 -0.000000641 42 1 -0.000000961 0.000000831 0.000000272 43 1 -0.000000074 0.000001923 0.000001171 44 1 0.000001413 0.000000931 0.000000914 45 1 0.000001245 0.000000205 0.000000371 46 1 -0.000001974 0.000000811 0.000000071 47 1 -0.000002006 0.000001909 0.000000747 48 1 -0.000001912 0.000001485 0.000000499 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002877 RMS 0.000001083 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000000360 RMS 0.000000065 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= -7.82D-11 DEPred=-1.94D-11 R= 4.03D+00 Trust test= 4.03D+00 RLast= 3.36D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 -1 -1 -1 0 0 -1 0 0 -1 0 -1 0 0 -1 0 ITU= -1 0 -1 -1 0 0 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 0 -1 ITU= -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 ITU= 0 0 0 -1 0 0 -1 -1 0 0 0 -1 0 0 0 -1 0 0 -1 0 ITU= 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 0 0 -1 -1 0 -1 0 Eigenvalues --- 0.00017 0.00038 0.00110 0.00236 0.00459 Eigenvalues --- 0.00601 0.00750 0.00854 0.01140 0.01339 Eigenvalues --- 0.01453 0.01531 0.01587 0.01705 0.01811 Eigenvalues --- 0.01837 0.01928 0.01999 0.02035 0.02077 Eigenvalues --- 0.02097 0.02204 0.02214 0.02260 0.02337 Eigenvalues --- 0.02380 0.02456 0.02714 0.02864 0.02944 Eigenvalues --- 0.03135 0.03420 0.03663 0.03985 0.04264 Eigenvalues --- 0.04340 0.04711 0.04950 0.04977 0.05240 Eigenvalues --- 0.05395 0.05586 0.05977 0.06484 0.06970 Eigenvalues --- 0.07212 0.07521 0.08321 0.09097 0.09352 Eigenvalues --- 0.10817 0.11348 0.11425 0.12659 0.12939 Eigenvalues --- 0.13411 0.13665 0.14512 0.14573 0.15015 Eigenvalues --- 0.15274 0.15385 0.15718 0.15864 0.15952 Eigenvalues --- 0.16329 0.16901 0.17829 0.18380 0.18661 Eigenvalues --- 0.19728 0.20196 0.20791 0.21244 0.21406 Eigenvalues --- 0.21872 0.22048 0.22225 0.22681 0.23031 Eigenvalues --- 0.23943 0.24432 0.24752 0.24889 0.26504 Eigenvalues --- 0.26799 0.27473 0.27955 0.28617 0.29752 Eigenvalues --- 0.30156 0.31347 0.31746 0.32142 0.32597 Eigenvalues --- 0.33498 0.33780 0.34219 0.34354 0.34590 Eigenvalues --- 0.34729 0.35069 0.35131 0.35348 0.35362 Eigenvalues --- 0.35528 0.35602 0.35803 0.35903 0.36462 Eigenvalues --- 0.36594 0.37036 0.37347 0.37839 0.38056 Eigenvalues --- 0.38799 0.40963 0.41123 0.41886 0.42752 Eigenvalues --- 0.43686 0.44746 0.45747 0.46328 0.46646 Eigenvalues --- 0.47223 0.47950 0.48052 0.49191 0.50369 Eigenvalues --- 0.52307 0.52730 0.53464 0.54919 0.57702 Eigenvalues --- 0.60286 0.65341 1.26103 En-DIIS/RFO-DIIS IScMMF= 0 using points: 236 235 234 233 232 RFO step: Lambda=-2.29949317D-12. DidBck=F Rises=F RFO-DIIS coefs: 0.41793 0.16305 0.02515 0.19834 0.19554 Iteration 1 RMS(Cart)= 0.00001629 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27539 0.00000 0.00000 0.00000 0.00000 3.27539 R2 3.24657 0.00000 0.00000 0.00000 0.00000 3.24657 R3 2.55986 0.00000 0.00000 0.00000 0.00000 2.55986 R4 2.54146 0.00000 0.00000 0.00000 0.00000 2.54146 R5 2.65406 0.00000 0.00000 0.00000 0.00000 2.65407 R6 1.84110 0.00000 0.00000 0.00000 0.00000 1.84110 R7 2.55558 0.00000 0.00000 0.00000 0.00000 2.55558 R8 2.54013 0.00000 0.00000 0.00000 0.00000 2.54013 R9 2.73568 0.00000 0.00000 0.00000 0.00000 2.73568 R10 2.49454 0.00000 0.00000 0.00000 0.00000 2.49454 R11 2.56897 0.00000 0.00000 0.00000 0.00000 2.56897 R12 2.49730 0.00000 0.00000 0.00000 0.00000 2.49730 R13 2.46222 0.00000 0.00000 0.00000 0.00000 2.46222 R14 2.60716 0.00000 0.00000 0.00000 0.00000 2.60716 R15 2.19182 0.00000 0.00000 0.00000 0.00000 2.19181 R16 2.04249 0.00000 0.00000 0.00000 0.00000 2.04249 R17 2.04181 0.00000 0.00000 0.00000 0.00000 2.04181 R18 2.93579 0.00000 0.00000 0.00000 -0.00001 2.93579 R19 2.06050 0.00000 0.00000 0.00000 0.00000 2.06050 R20 2.06040 0.00000 0.00000 0.00000 0.00000 2.06039 R21 2.95522 0.00000 0.00000 0.00000 0.00000 2.95523 R22 2.88413 0.00000 0.00000 0.00000 0.00000 2.88413 R23 2.90171 0.00000 0.00000 0.00000 0.00000 2.90171 R24 2.84683 0.00000 0.00000 0.00000 0.00000 2.84683 R25 2.06379 0.00000 0.00000 0.00000 0.00000 2.06379 R26 2.06364 0.00000 0.00000 0.00000 0.00000 2.06364 R27 2.06424 0.00000 0.00000 0.00000 0.00000 2.06424 R28 2.06410 0.00000 0.00000 0.00000 0.00000 2.06410 R29 2.58135 0.00000 0.00000 0.00000 0.00000 2.58135 R30 2.04049 0.00000 0.00000 0.00000 0.00000 2.04049 R31 2.78674 0.00000 0.00000 0.00000 0.00000 2.78674 R32 2.71258 0.00000 0.00000 0.00000 0.00000 2.71258 R33 2.64609 0.00000 0.00000 0.00000 0.00000 2.64609 R34 2.64535 0.00000 0.00000 0.00000 0.00000 2.64535 R35 2.61841 0.00000 0.00000 0.00000 0.00000 2.61841 R36 2.04922 0.00000 0.00000 0.00000 0.00000 2.04921 R37 2.64503 0.00000 0.00000 0.00000 0.00000 2.64503 R38 2.04820 0.00000 0.00000 0.00000 0.00000 2.04820 R39 2.64400 0.00000 0.00000 0.00000 0.00000 2.64400 R40 2.61939 0.00000 0.00000 0.00000 0.00000 2.61939 R41 2.04843 0.00000 0.00000 0.00000 0.00000 2.04843 R42 2.04765 0.00000 0.00000 0.00000 0.00000 2.04765 R43 2.63380 0.00000 0.00000 0.00000 0.00000 2.63380 R44 2.63594 0.00000 0.00000 0.00000 0.00000 2.63595 R45 2.61785 0.00000 0.00000 0.00000 0.00000 2.61785 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61717 0.00000 0.00000 0.00000 0.00000 2.61717 R48 2.62746 0.00000 0.00000 0.00000 0.00000 2.62746 R49 2.04688 0.00000 0.00000 0.00000 0.00000 2.04688 R50 2.61597 0.00000 0.00000 0.00000 0.00000 2.61597 R51 2.04730 0.00000 0.00000 0.00000 0.00000 2.04730 A1 1.56333 0.00000 0.00000 0.00000 0.00000 1.56332 A2 1.86064 0.00000 0.00000 0.00000 0.00000 1.86063 A3 1.91279 0.00000 0.00000 0.00000 0.00000 1.91280 A4 2.11298 0.00000 0.00000 0.00000 0.00000 2.11298 A5 2.25553 0.00000 0.00000 0.00000 0.00000 2.25553 A6 1.78838 0.00000 0.00000 0.00000 0.00000 1.78837 A7 1.78572 0.00000 0.00000 0.00000 0.00000 1.78572 A8 1.95767 0.00000 0.00000 0.00000 0.00000 1.95767 A9 2.00893 0.00000 0.00000 0.00000 0.00000 2.00894 A10 2.12277 0.00000 0.00000 0.00000 0.00000 2.12277 A11 2.15146 0.00000 0.00000 0.00000 0.00000 2.15146 A12 1.92894 0.00000 0.00000 0.00000 0.00000 1.92894 A13 2.14437 0.00000 0.00000 0.00000 0.00000 2.14437 A14 2.20985 0.00000 0.00000 0.00000 0.00000 2.20985 A15 1.95449 0.00000 0.00000 0.00000 0.00000 1.95449 A16 1.90065 0.00000 0.00000 0.00000 0.00000 1.90065 A17 1.86028 0.00000 0.00000 0.00000 0.00000 1.86028 A18 1.93133 0.00000 0.00000 0.00000 0.00000 1.93134 A19 1.91787 0.00000 0.00000 0.00000 0.00000 1.91787 A20 1.89709 0.00000 0.00000 0.00000 0.00000 1.89709 A21 1.91354 0.00000 0.00000 0.00000 0.00000 1.91354 A22 1.92945 0.00000 0.00000 0.00000 0.00000 1.92945 A23 1.86964 0.00000 0.00000 0.00000 0.00000 1.86964 A24 1.91501 0.00000 0.00000 0.00000 0.00000 1.91501 A25 1.90809 0.00000 0.00000 0.00000 0.00000 1.90809 A26 1.92754 0.00000 0.00000 0.00000 0.00000 1.92754 A27 1.94412 0.00000 0.00000 0.00000 0.00000 1.94412 A28 1.92663 0.00000 0.00000 0.00000 0.00000 1.92663 A29 1.88490 0.00000 0.00000 0.00000 0.00000 1.88490 A30 1.91484 0.00000 0.00000 0.00000 0.00000 1.91484 A31 1.90223 0.00000 0.00000 0.00000 0.00000 1.90223 A32 1.88995 0.00000 0.00000 0.00000 0.00000 1.88994 A33 1.92285 0.00000 0.00000 0.00000 0.00000 1.92285 A34 1.92531 0.00000 0.00000 0.00000 0.00000 1.92531 A35 1.92877 0.00000 0.00000 0.00000 0.00000 1.92877 A36 1.89867 0.00000 0.00000 0.00000 0.00000 1.89867 A37 1.89667 0.00000 0.00000 0.00000 0.00000 1.89667 A38 1.89083 0.00000 0.00000 0.00000 0.00000 1.89083 A39 1.98477 0.00000 0.00000 0.00000 0.00000 1.98477 A40 2.14639 0.00000 0.00000 0.00000 0.00000 2.14638 A41 2.15193 0.00000 0.00000 0.00000 0.00000 2.15193 A42 1.92595 0.00000 0.00000 0.00000 0.00000 1.92595 A43 2.10973 0.00000 0.00000 0.00000 0.00000 2.10974 A44 2.24729 0.00000 0.00000 0.00000 0.00000 2.24728 A45 1.99295 0.00000 0.00000 0.00000 0.00000 1.99295 A46 2.08175 0.00000 0.00000 0.00000 0.00000 2.08175 A47 2.20844 0.00000 0.00000 0.00000 0.00000 2.20844 A48 2.11336 0.00000 0.00000 0.00000 0.00000 2.11336 A49 2.09043 0.00000 0.00000 0.00000 0.00000 2.09043 A50 2.07939 0.00000 0.00000 0.00000 0.00000 2.07939 A51 2.10630 0.00000 0.00000 0.00000 0.00000 2.10630 A52 2.10029 0.00000 0.00000 0.00000 0.00000 2.10028 A53 2.07645 0.00000 0.00000 0.00000 0.00000 2.07645 A54 2.08794 0.00000 0.00000 0.00000 0.00000 2.08794 A55 2.09921 0.00000 0.00000 0.00000 0.00000 2.09921 A56 2.09599 0.00000 0.00000 0.00000 0.00000 2.09599 A57 2.09185 0.00000 0.00000 0.00000 0.00000 2.09185 A58 2.09286 0.00000 0.00000 0.00000 0.00000 2.09286 A59 2.09847 0.00000 0.00000 0.00000 0.00000 2.09847 A60 2.08788 0.00000 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0.00000 0.00000 0.01590 D89 3.13798 0.00000 0.00000 -0.00001 -0.00001 3.13797 D90 0.00040 0.00000 0.00000 -0.00001 -0.00001 0.00039 D91 0.00603 0.00000 0.00000 -0.00001 -0.00001 0.00602 D92 -3.13155 0.00000 0.00000 -0.00001 -0.00001 -3.13155 D93 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14158 D94 0.00317 0.00000 0.00000 0.00000 0.00000 0.00317 D95 -0.00401 0.00000 0.00000 0.00001 0.00001 -0.00401 D96 3.14074 0.00000 0.00000 0.00000 0.00000 3.14074 D97 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 D98 -3.13507 0.00000 0.00000 0.00000 0.00000 -3.13508 D99 3.13840 0.00000 0.00000 0.00001 0.00001 3.13841 D100 0.00335 0.00000 0.00000 0.00000 0.00000 0.00335 D101 -3.10965 0.00000 0.00000 0.00000 0.00000 -3.10965 D102 0.02720 0.00000 0.00000 0.00000 0.00001 0.02720 D103 0.00176 0.00000 0.00000 0.00000 0.00000 0.00175 D104 3.13861 0.00000 0.00000 0.00000 0.00000 3.13861 D105 -0.02215 0.00000 0.00000 0.00000 -0.00001 -0.02215 D106 3.10872 0.00000 0.00000 0.00000 0.00000 3.10871 D107 -3.13280 0.00000 0.00000 0.00000 0.00000 -3.13280 D108 -0.00193 0.00000 0.00000 0.00000 0.00000 -0.00193 D109 3.13917 0.00000 0.00000 0.00000 0.00000 3.13917 D110 -0.00043 0.00000 0.00000 0.00000 0.00000 -0.00043 D111 0.00235 0.00000 0.00000 0.00000 0.00000 0.00235 D112 -3.13725 0.00000 0.00000 0.00000 0.00000 -3.13725 D113 -3.14042 0.00000 0.00000 0.00000 0.00000 -3.14042 D114 0.00062 0.00000 0.00000 0.00000 0.00000 0.00063 D115 -0.00083 0.00000 0.00000 0.00000 0.00000 -0.00083 D116 3.14022 0.00000 0.00000 0.00000 0.00000 3.14022 D117 0.00069 0.00000 0.00000 0.00000 0.00000 0.00069 D118 3.14116 0.00000 0.00000 0.00000 0.00000 3.14116 D119 -3.14035 0.00000 0.00000 0.00000 0.00000 -3.14036 D120 0.00012 0.00000 0.00000 0.00000 0.00000 0.00012 D121 3.13176 0.00000 0.00000 0.00000 0.00000 3.13176 D122 0.00071 0.00000 0.00000 0.00000 0.00000 0.00071 D123 -0.00873 0.00000 0.00000 0.00000 0.00000 -0.00873 D124 -3.13978 0.00000 0.00000 0.00000 0.00000 -3.13978 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000111 0.000006 NO RMS Displacement 0.000016 0.000004 NO Predicted change in Energy=-6.112526D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992905 7.927695 6.677247 2 9 0 -2.007030 10.812333 2.835650 3 9 0 2.412037 9.469466 -0.000109 4 8 0 1.072979 8.393424 4.471206 5 7 0 1.117253 11.169681 5.084443 6 7 0 2.151758 10.906527 5.914756 7 7 0 2.699669 12.550827 4.462390 8 7 0 -0.511391 7.358176 6.486221 9 7 0 3.789830 4.281935 11.978582 10 6 0 3.071511 11.759297 5.503202 11 6 0 1.464083 12.145294 4.227295 12 6 0 -0.104891 10.396132 5.145308 13 6 0 -0.064489 9.169017 4.193427 14 6 0 -1.365207 8.319441 4.372157 15 6 0 -1.373776 7.104242 3.433525 16 6 0 -1.499391 7.859302 5.800355 17 6 0 -2.209265 7.235661 8.040538 18 6 0 -0.890951 7.007097 7.765324 19 6 0 2.997876 4.744276 11.268427 20 6 0 0.109684 6.428973 8.681391 21 6 0 -0.108387 6.398466 10.064218 22 6 0 0.832840 5.843631 10.916357 23 6 0 2.017526 5.316191 10.389616 24 6 0 2.251282 5.348921 9.010527 25 6 0 1.300593 5.902581 8.167330 26 6 0 0.062453 9.652384 2.751351 27 6 0 1.187980 9.325467 1.997131 28 6 0 1.313258 9.799696 0.701566 29 6 0 0.352940 10.600283 0.105806 30 6 0 -0.775603 10.932588 0.846860 31 6 0 -0.899272 10.457748 2.141290 32 1 0 4.042583 11.816622 5.974308 33 1 0 0.794624 12.524694 3.468802 34 1 0 0.904672 7.946520 5.320410 35 1 0 -2.219805 8.957038 4.135846 36 1 0 -2.757777 7.022051 8.945760 37 1 0 -1.011561 6.825593 10.485832 38 1 0 0.658259 5.825483 11.985912 39 1 0 3.169997 4.940423 8.605425 40 1 0 1.475403 5.924241 7.098175 41 1 0 1.961292 8.705445 2.430139 42 1 0 0.485444 10.953822 -0.909423 43 1 0 -1.558931 11.555861 0.432550 44 1 0 -0.946214 11.045164 4.900697 45 1 0 -0.210300 10.061428 6.177610 46 1 0 -0.494604 6.482322 3.614650 47 1 0 -2.270387 6.502888 3.599925 48 1 0 -1.365051 7.426660 2.389955 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.904176 0.000000 3 F 8.727974 5.419684 0.000000 4 O 4.649185 4.244127 4.789947 0.000000 5 N 5.471827 3.865994 5.515420 2.843523 0.000000 6 N 5.993528 5.175450 6.092497 3.092457 1.352357 7 N 7.660570 5.274624 5.430599 4.464325 2.190560 8 N 2.553185 5.243548 7.421351 2.764462 4.375504 9 N 9.348862 12.642899 13.126227 8.980330 10.105091 10 C 7.268885 5.814134 5.997054 4.048240 2.083778 11 C 6.607204 3.970150 5.092113 3.780078 1.344178 12 C 4.096417 3.020906 5.802495 2.419221 1.447660 13 C 4.035574 2.884009 4.879467 1.404471 2.488590 14 C 2.848912 2.997882 5.891251 2.441318 3.846275 15 C 3.717712 3.808989 5.631741 2.953875 5.045647 16 C 1.733263 4.215159 7.178947 2.944318 4.279949 17 C 1.718012 6.318570 9.539303 4.985345 5.939758 18 C 2.539611 6.326700 8.790616 4.078006 5.342950 19 C 8.191614 11.531787 12.233173 7.951335 9.113958 20 C 3.986078 7.607036 9.482292 4.744751 6.035523 21 C 4.704313 8.679819 10.820085 6.054524 7.004630 22 C 6.078627 9.902054 11.610761 6.935351 7.903096 23 C 6.760625 10.171874 11.196058 6.737145 7.951019 24 C 6.292517 9.279611 9.909404 5.591317 7.112060 25 C 4.975495 7.966984 8.981371 4.462896 6.105747 26 C 5.265208 2.373888 3.622780 2.358822 2.976258 27 C 6.429389 3.622427 2.346917 2.646313 3.596891 28 C 7.599749 4.074808 1.344884 4.030573 4.596182 29 C 7.843547 3.614758 2.351562 4.944229 5.069045 30 C 6.923815 2.342255 3.608203 4.795883 4.647174 31 C 5.599943 1.354620 4.065348 3.685066 3.638045 32 H 8.069446 6.888947 6.622800 4.774532 3.125372 33 H 6.765492 3.343999 4.897324 4.260245 2.133177 34 H 4.127041 4.781728 5.735802 0.974268 3.238771 35 H 2.848850 2.275500 6.230784 3.357462 4.114801 36 H 2.453901 7.229336 10.618163 6.047891 6.865017 37 H 4.432344 8.683912 11.343105 6.555847 7.251066 38 H 6.777332 10.756381 12.649864 7.952178 8.740790 39 H 7.114986 9.724774 9.754073 5.780352 7.444107 40 H 4.914955 7.361379 7.989464 3.627641 5.630100 41 H 6.571672 4.511207 2.587084 2.247757 3.718896 42 H 8.877720 4.500891 2.596522 5.987654 6.030938 43 H 7.363158 2.555096 4.506532 5.765301 5.380633 44 H 4.130821 2.333229 6.146427 3.360555 2.075371 45 H 3.541941 3.867918 6.737305 2.709402 2.045882 46 H 4.208338 4.652232 5.517071 2.615972 5.170078 47 H 3.467278 4.384608 6.609532 3.938445 5.954734 48 H 4.613222 3.474703 4.914453 3.348167 5.237586 6 7 8 9 10 6 N 0.000000 7 N 2.261260 0.000000 8 N 4.473224 6.431984 0.000000 9 N 9.128991 11.227474 7.624290 0.000000 10 C 1.320053 1.359440 5.759634 9.917534 0.000000 11 C 2.203399 1.321513 5.649934 11.283793 2.088242 12 C 2.438241 3.602033 3.345514 9.962223 3.475030 13 C 3.300556 4.376020 2.955633 9.967346 4.273120 14 C 4.630515 5.868218 2.474328 10.036611 5.726809 15 C 5.748328 6.878721 3.182317 10.375271 6.761189 16 C 4.757053 6.436820 1.302951 8.885038 6.015929 17 C 6.083808 8.071664 2.305143 7.760272 7.401888 18 C 5.280931 7.384772 1.379647 6.862052 6.587997 19 C 8.206768 10.361144 6.482046 1.159858 9.080405 20 C 5.645602 7.873061 2.463315 5.387460 6.876456 21 C 6.530612 8.781640 3.726328 4.831210 7.723543 22 C 7.237988 9.493431 4.871028 3.508704 8.325203 23 C 7.162000 9.377489 5.079530 2.595296 8.154848 24 C 6.362443 8.529598 4.247539 3.509265 7.353028 25 C 5.553201 7.738421 2.868479 4.832022 6.673443 26 C 3.993145 4.275925 4.420626 11.308265 4.589793 27 C 4.333175 4.331934 5.187487 11.481995 4.665163 28 C 5.394952 4.861548 6.538547 12.796491 5.476057 29 C 6.088796 5.318982 7.208885 13.881518 6.153521 30 C 5.852665 5.269560 6.681962 13.747349 6.096331 31 C 4.873318 4.766640 5.351282 12.525999 5.363170 32 H 2.099295 2.151366 6.393628 9.637775 1.080837 33 H 3.231558 2.148742 6.124002 12.220094 3.147829 34 H 3.266513 5.015760 1.926266 8.129242 4.389290 35 H 5.106427 6.101080 3.316519 10.930728 6.141689 36 H 6.955549 8.969486 3.347919 7.718640 8.262766 37 H 6.896038 9.101285 4.065797 5.634878 8.114155 38 H 8.056456 10.295679 5.827850 3.491322 9.113697 39 H 6.623512 8.677799 4.887656 3.492276 7.492031 40 H 5.165376 7.235871 2.525472 5.645540 6.256147 41 H 4.125966 4.411599 4.937722 10.681000 4.472394 42 H 7.024832 6.025744 8.283592 14.884009 6.961199 43 H 6.651724 5.946868 7.440755 14.657084 6.869781 44 H 3.262663 3.968828 4.036934 10.875102 4.124938 45 H 2.522419 4.196070 2.737421 9.113444 3.756044 46 H 5.645114 6.910050 3.002219 9.651603 6.643061 47 H 6.656263 7.875459 3.486587 10.576425 7.732281 48 H 6.074672 6.861051 4.184832 11.331543 6.938813 11 12 13 14 15 11 C 0.000000 12 C 2.522697 0.000000 13 C 3.346029 1.553551 0.000000 14 C 4.760570 2.549275 1.563838 0.000000 15 C 5.839155 3.921327 2.560269 1.535517 0.000000 16 C 5.443016 2.968033 2.521212 1.506480 2.487525 17 C 7.220720 4.774863 4.810217 3.917145 4.684003 18 C 6.668201 4.355219 4.256217 3.668889 4.359706 19 C 10.329818 8.891750 8.888871 8.909368 9.277202 20 C 7.372225 5.318672 5.261178 4.931396 5.495156 21 C 8.340765 6.338534 6.491846 6.137532 6.787151 22 C 9.211568 7.410102 7.553885 7.334003 7.902599 23 C 9.215051 7.603501 7.587609 7.528095 7.942623 24 C 8.348034 6.779808 6.569656 6.589193 6.879328 25 C 7.383906 5.594640 5.322119 5.229822 5.568227 26 C 3.218320 2.512408 1.526218 2.538102 3.003521 27 C 3.605730 3.567752 2.533155 3.629270 3.682345 28 C 4.237375 4.702524 3.806447 4.778972 4.685000 29 C 4.539644 5.064372 4.351025 5.133812 5.126165 30 C 4.232515 4.383411 3.849075 4.427628 4.658850 31 C 3.575567 3.107887 2.562998 3.125095 3.625055 32 H 3.131891 4.461679 5.200904 6.636367 7.615711 33 H 1.080477 2.854922 3.538888 4.813011 5.838194 34 H 4.374648 2.655273 1.924542 2.488093 3.075889 35 H 4.872820 2.750067 2.166480 1.092112 2.154500 36 H 8.144669 5.732858 5.869236 4.953818 5.683920 37 H 8.578889 6.487834 6.781072 6.303465 7.067098 38 H 10.039199 8.262390 8.510253 8.263384 8.883002 39 H 8.601647 7.243070 6.914379 7.064446 7.216408 40 H 6.851539 5.129213 4.619242 4.608386 4.789560 41 H 3.912742 3.807844 2.725412 3.871180 3.833186 42 H 5.363135 6.108951 5.433878 6.185464 6.094027 43 H 4.887345 5.066487 4.698359 5.102200 5.371875 44 H 2.733732 1.090368 2.190342 2.807930 4.226851 45 H 3.309046 1.090314 2.180514 2.761882 4.198646 46 H 6.023375 4.220509 2.781781 2.169510 1.092032 47 H 6.795337 4.715393 3.510907 2.171534 1.092349 48 H 5.800460 4.242374 2.824850 2.173980 1.092277 16 17 18 19 20 16 C 0.000000 17 C 2.431310 0.000000 18 C 2.226557 1.365993 0.000000 19 C 7.734895 6.613666 5.702198 0.000000 20 C 3.596571 2.537510 1.474678 4.227602 0.000000 21 C 4.716933 3.034776 2.503548 3.719588 1.400249 22 C 5.972914 4.411631 3.775462 2.453551 2.420879 23 C 6.316442 5.202720 4.266768 1.435438 2.792164 24 C 5.538480 4.939347 3.764798 2.453795 2.421010 25 C 4.155867 3.756631 2.486851 3.720114 1.399861 26 C 3.866642 6.243136 5.748604 10.258987 6.749665 27 C 4.882224 7.240948 6.555062 10.498569 7.364219 28 C 6.137896 8.534808 7.909097 11.834431 8.745740 29 C 6.585742 8.991415 8.551401 12.879931 9.539374 30 C 5.874187 8.214113 7.955371 12.694227 9.079986 31 C 4.527783 6.848288 6.598244 11.451469 7.747382 32 H 6.812056 8.021228 7.118920 8.895908 7.198802 33 H 5.697765 7.609072 7.193409 11.234917 8.049723 34 H 2.453054 4.195357 3.175592 7.072112 3.772419 35 H 2.120050 4.267302 4.329114 9.790059 5.699088 36 H 3.489713 1.079778 2.208776 6.611397 2.940061 37 H 4.822886 2.753564 2.729222 4.584748 2.161135 38 H 6.859518 5.077132 4.648616 2.675369 3.403674 39 H 6.179924 5.875685 4.633380 2.675758 3.403979 40 H 3.778650 4.023015 2.686502 4.593609 2.150934 41 H 4.904145 7.143555 6.283619 9.740673 6.905717 42 H 7.650931 10.059223 9.629244 13.898590 10.611275 43 H 6.517778 8.773172 8.654885 13.585964 9.854574 44 H 3.356353 5.095705 4.951275 9.788004 6.059520 45 H 2.579425 3.930817 3.508997 8.030001 4.423352 46 H 2.771819 4.805837 4.202449 8.590607 5.102928 47 H 2.697441 4.501082 4.416743 9.468539 5.611728 48 H 3.440358 5.716491 5.412523 10.249760 6.538531 21 22 23 24 25 21 C 0.000000 22 C 1.385601 0.000000 23 C 2.407635 1.399689 0.000000 24 C 2.789238 2.426707 1.399143 0.000000 25 C 2.414396 2.789161 2.407572 1.386121 0.000000 26 C 8.005947 9.042534 8.998221 7.904938 6.702748 27 C 8.679043 9.581331 9.337893 8.132112 7.056924 28 C 10.062241 10.964634 10.698417 9.472492 8.421715 29 C 10.818413 11.820493 11.681149 10.510688 9.378412 30 C 10.293839 11.396462 11.419706 10.343347 9.121449 31 C 8.937340 10.064397 10.147818 9.122089 7.867789 32 H 7.957030 8.390645 8.114888 7.366039 6.877771 33 H 9.046856 10.005206 10.067556 9.182825 8.135388 34 H 5.091805 5.978455 5.818413 4.709335 3.526952 35 H 6.793377 8.061468 8.385725 7.534696 6.162448 36 H 2.942630 4.261978 5.272399 5.281499 4.281300 37 H 1.084398 2.133404 3.385693 3.873400 3.401978 38 H 2.146850 1.083862 2.157579 3.408483 3.872998 39 H 3.873212 3.408592 2.157019 1.083981 2.147638 40 H 3.395687 3.872713 3.390754 2.142445 1.083568 41 H 8.239228 9.026588 8.651213 7.392689 6.419340 42 H 11.896415 12.887351 12.720002 11.529896 10.419546 43 H 11.021426 12.176221 12.282822 11.252800 9.998163 44 H 6.996835 8.149181 8.469541 7.717634 6.493473 45 H 5.341666 6.429128 6.724692 6.024328 4.851576 46 H 6.461666 7.448823 7.319210 6.159543 4.928055 47 H 6.817055 7.974636 8.117534 7.145050 5.828675 48 H 7.844151 8.946298 8.938148 7.824758 6.542670 26 27 28 29 30 26 C 0.000000 27 C 1.393749 0.000000 28 C 2.405792 1.385308 0.000000 29 C 2.825209 2.428901 1.384948 0.000000 30 C 2.443020 2.785969 2.380734 1.390394 0.000000 31 C 1.394883 2.378963 2.720501 2.394065 1.384311 32 H 5.559930 5.492955 6.270488 7.037916 7.091344 33 H 3.049751 3.543388 3.918188 3.899767 3.446011 34 H 3.196775 3.609146 4.993488 5.876986 5.634942 35 H 2.758448 4.040154 4.998689 5.055739 4.099506 36 H 7.296783 8.316139 9.604966 10.031206 9.209424 37 H 8.304604 9.118410 10.487227 11.129020 10.480118 38 H 10.013854 10.597464 11.981647 12.807375 12.337624 39 H 8.132010 8.174750 9.462082 10.593080 10.567362 40 H 5.898335 6.137719 7.480778 8.486372 8.320427 41 H 2.146033 1.081634 2.145995 3.402900 3.867496 42 H 3.908188 3.404872 2.147689 1.083161 2.162226 43 H 3.410125 3.868863 3.377271 2.162208 1.083386 44 H 2.752623 3.992848 4.928398 4.987654 4.058987 45 H 3.461352 4.469142 5.690061 6.121634 5.430965 46 H 3.332399 3.678441 4.770680 5.476123 5.248284 47 H 4.010179 4.743016 5.666739 5.989938 5.425494 48 H 2.668749 3.205892 3.956677 4.270915 3.875581 31 32 33 34 35 31 C 0.000000 32 H 6.400039 0.000000 33 H 2.983930 4.162711 0.000000 34 H 4.434781 5.025113 4.939660 0.000000 35 H 2.823861 7.125635 4.718040 3.490945 0.000000 36 H 7.845946 8.835289 8.537898 5.235584 5.212375 37 H 9.101458 8.414784 9.218501 5.622278 6.806264 38 H 10.990922 9.137110 10.836936 6.999174 8.928238 39 H 9.422572 7.413926 9.463005 4.995962 8.072193 40 H 7.124779 6.524849 7.563187 2.752416 5.623861 41 H 3.367020 5.154836 4.126330 3.169555 4.522644 42 H 3.386794 7.796373 4.661769 6.930399 6.063024 43 H 2.135602 7.883911 3.961905 6.556513 4.572203 44 H 2.821628 5.160997 2.696266 3.633667 2.562675 45 H 4.113834 4.605328 3.796734 2.539841 3.070275 46 H 4.258938 7.389777 6.180100 2.647917 3.061402 47 H 4.432661 8.586446 6.758227 3.889106 2.512493 48 H 3.076732 7.833382 5.640750 3.742922 2.474025 36 37 38 39 40 36 H 0.000000 37 H 2.336597 0.000000 38 H 4.726902 2.457388 0.000000 39 H 6.291861 4.957341 4.303471 0.000000 40 H 4.747480 4.298098 4.956557 2.472115 0.000000 41 H 8.219291 8.790102 10.065033 7.332838 5.455433 42 H 11.095131 12.212090 13.878739 11.571522 9.507803 43 H 9.719435 11.124007 13.085616 11.529210 9.238663 44 H 5.985794 7.000199 8.945372 8.242334 6.075936 45 H 4.836332 5.447332 7.241133 6.598893 4.561289 46 H 5.816699 6.899146 8.475763 6.380799 4.040709 47 H 5.393054 7.007460 8.908459 7.556064 5.157861 48 H 6.714311 8.125852 9.936798 8.085796 5.700243 41 42 43 44 45 41 H 0.000000 42 H 4.287890 0.000000 43 H 4.950475 2.518494 0.000000 44 H 4.475660 5.984604 4.538785 0.000000 45 H 4.538506 7.176800 6.087516 1.771952 0.000000 46 H 3.518063 6.435995 6.082709 4.762079 4.411303 47 H 4.911900 6.909387 6.005911 4.906905 4.853002 48 H 3.563911 5.172146 4.573765 4.424118 4.756237 46 47 48 46 H 0.000000 47 H 1.775963 0.000000 48 H 1.774635 1.771162 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2319118 0.0729734 0.0655470 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.4775117815 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4350555615 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-13308.chk" B after Tr= 0.000015 -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= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 6.44D-15 for 3631. Iteration 1 A*A^-1 deviation from orthogonality is 2.90D-15 for 2953 902. Iteration 1 A^-1*A deviation from unit magnitude is 6.55D-15 for 3662. Iteration 1 A^-1*A deviation from orthogonality is 2.02D-15 for 2369 82. Error on total polarization charges = 0.01037 SCF Done: E(RwB97XD) = -1794.99735037 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 0.000000336 0.000001475 0.000001300 2 9 0.000001104 0.000001749 0.000000876 3 9 -0.000001500 -0.000000559 -0.000000795 4 8 -0.000000940 0.000000223 -0.000000742 5 7 0.000000859 -0.000000750 -0.000000089 6 7 0.000000699 -0.000001408 -0.000000343 7 7 0.000002382 -0.000001621 -0.000000247 8 7 -0.000000546 0.000000410 -0.000000553 9 7 0.000000368 -0.000003618 -0.000001485 10 6 0.000003461 -0.000000537 -0.000000596 11 6 0.000001396 -0.000000925 0.000000116 12 6 0.000001704 0.000001157 0.000000784 13 6 -0.000000503 -0.000000273 -0.000000824 14 6 0.000000152 0.000001262 0.000000415 15 6 -0.000001730 0.000001747 0.000001138 16 6 -0.000000690 0.000001343 0.000000354 17 6 0.000000194 0.000001714 0.000000385 18 6 0.000000250 0.000000166 0.000001501 19 6 -0.000000640 -0.000001959 -0.000001876 20 6 -0.000000410 -0.000000444 -0.000000518 21 6 0.000001012 -0.000000826 -0.000000625 22 6 0.000000407 -0.000000956 -0.000000729 23 6 -0.000000536 -0.000002080 -0.000001892 24 6 -0.000000701 -0.000001335 -0.000001213 25 6 -0.000000282 -0.000000581 0.000000230 26 6 -0.000000904 0.000001429 -0.000000221 27 6 -0.000001478 -0.000000410 0.000000484 28 6 -0.000000483 -0.000000052 -0.000000263 29 6 -0.000001293 0.000000816 0.000000122 30 6 -0.000000628 0.000001006 0.000001768 31 6 -0.000000032 0.000000747 0.000001092 32 1 0.000002142 -0.000002600 -0.000001186 33 1 0.000001862 -0.000000024 0.000000606 34 1 -0.000000329 -0.000000722 0.000000066 35 1 -0.000000207 0.000001657 0.000000989 36 1 0.000000167 0.000001358 0.000001083 37 1 0.000001068 0.000000245 0.000000608 38 1 0.000001033 -0.000001001 -0.000000394 39 1 -0.000001084 -0.000002359 -0.000001576 40 1 -0.000000837 -0.000001140 -0.000000965 41 1 -0.000000879 -0.000000629 -0.000000603 42 1 -0.000000868 0.000001031 -0.000000082 43 1 0.000000091 0.000001852 0.000001172 44 1 0.000001187 0.000001084 0.000000637 45 1 0.000001500 0.000000206 0.000001020 46 1 -0.000002110 0.000000713 -0.000000086 47 1 -0.000001867 0.000001977 0.000000888 48 1 -0.000001896 0.000001444 0.000000267 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003618 RMS 0.000001157 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000001254 RMS 0.000000263 Search for a local minimum. Step number 237 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 DE= -2.27D-11 DEPred=-6.11D-12 R= 3.72D+00 Trust test= 3.72D+00 RLast= 5.21D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 0 0 -1 -1 -1 0 0 -1 0 0 -1 0 -1 0 0 -1 ITU= 0 -1 0 -1 -1 0 0 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 0 ITU= -1 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 -1 0 -1 0 ITU= -1 0 0 0 -1 0 0 -1 -1 0 0 0 -1 0 0 0 -1 0 0 -1 ITU= 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 0 0 -1 -1 0 -1 Eigenvalues --- 0.00063 0.00232 0.00270 0.00431 0.00524 Eigenvalues --- 0.00638 0.00859 0.00910 0.01000 0.01327 Eigenvalues --- 0.01597 0.01604 0.01707 0.01776 0.01814 Eigenvalues --- 0.01863 0.01956 0.01986 0.02109 0.02157 Eigenvalues --- 0.02202 0.02224 0.02247 0.02287 0.02344 Eigenvalues --- 0.02427 0.02502 0.02642 0.02734 0.02882 Eigenvalues --- 0.03234 0.03260 0.03677 0.04206 0.04242 Eigenvalues --- 0.04324 0.04914 0.04958 0.05184 0.05298 Eigenvalues --- 0.05495 0.05604 0.05824 0.05906 0.06551 Eigenvalues --- 0.07231 0.07817 0.08410 0.08857 0.09328 Eigenvalues --- 0.10618 0.11687 0.12501 0.12880 0.13432 Eigenvalues --- 0.13540 0.14180 0.14535 0.14652 0.15065 Eigenvalues --- 0.15197 0.15377 0.15645 0.15781 0.16034 Eigenvalues --- 0.16222 0.17340 0.17765 0.18776 0.18851 Eigenvalues --- 0.19684 0.20187 0.20773 0.20852 0.21467 Eigenvalues --- 0.21585 0.22212 0.22417 0.22524 0.23442 Eigenvalues --- 0.24046 0.24523 0.25066 0.25828 0.26417 Eigenvalues --- 0.27055 0.27270 0.28408 0.28448 0.30315 Eigenvalues --- 0.30714 0.31153 0.31752 0.32736 0.33643 Eigenvalues --- 0.33849 0.34142 0.34408 0.34558 0.34895 Eigenvalues --- 0.35116 0.35166 0.35384 0.35408 0.35545 Eigenvalues --- 0.35599 0.35674 0.35949 0.36402 0.36546 Eigenvalues --- 0.36733 0.36981 0.37253 0.38604 0.38974 Eigenvalues --- 0.39481 0.40030 0.41155 0.42549 0.43089 Eigenvalues --- 0.44460 0.45501 0.45972 0.46742 0.47017 Eigenvalues --- 0.47566 0.47898 0.48088 0.49518 0.50346 Eigenvalues --- 0.51313 0.52148 0.53689 0.55004 0.57790 Eigenvalues --- 0.59338 0.63755 1.26424 En-DIIS/RFO-DIIS IScMMF= 0 using points: 237 236 235 234 233 RFO step: Lambda=-3.44549215D-11. DidBck=T Rises=F RFO-DIIS coefs: 0.06976 0.61460 0.28180 0.00189 0.03196 Iteration 1 RMS(Cart)= 0.00002371 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27539 0.00000 0.00000 0.00000 0.00000 3.27539 R2 3.24657 0.00000 0.00000 0.00000 0.00000 3.24657 R3 2.55986 0.00000 0.00000 0.00000 0.00000 2.55986 R4 2.54146 0.00000 0.00000 0.00000 0.00000 2.54146 R5 2.65407 0.00000 0.00000 0.00000 0.00000 2.65407 R6 1.84110 0.00000 0.00000 0.00000 0.00000 1.84110 R7 2.55558 0.00000 0.00000 0.00000 0.00000 2.55558 R8 2.54013 0.00000 0.00000 0.00000 0.00000 2.54013 R9 2.73568 0.00000 0.00000 0.00000 0.00000 2.73568 R10 2.49454 0.00000 0.00000 0.00000 0.00000 2.49454 R11 2.56897 0.00000 0.00000 0.00000 0.00000 2.56897 R12 2.49730 0.00000 0.00000 0.00000 0.00000 2.49730 R13 2.46222 0.00000 0.00000 0.00000 0.00000 2.46222 R14 2.60716 0.00000 0.00000 0.00000 0.00000 2.60716 R15 2.19181 0.00000 0.00000 0.00000 0.00000 2.19181 R16 2.04249 0.00000 0.00000 0.00000 0.00000 2.04249 R17 2.04181 0.00000 0.00000 0.00000 0.00000 2.04181 R18 2.93579 0.00000 0.00000 0.00000 0.00001 2.93579 R19 2.06050 0.00000 0.00000 0.00000 0.00000 2.06050 R20 2.06039 0.00000 0.00000 0.00000 0.00000 2.06040 R21 2.95523 0.00000 0.00000 0.00000 0.00000 2.95523 R22 2.88413 0.00000 0.00000 0.00000 0.00000 2.88413 R23 2.90171 0.00000 0.00000 0.00000 0.00000 2.90171 R24 2.84683 0.00000 0.00000 0.00000 0.00000 2.84684 R25 2.06379 0.00000 0.00000 0.00000 0.00000 2.06379 R26 2.06364 0.00000 0.00000 0.00000 0.00000 2.06364 R27 2.06424 0.00000 0.00000 0.00000 0.00000 2.06424 R28 2.06410 0.00000 0.00000 0.00000 0.00000 2.06410 R29 2.58135 0.00000 0.00000 0.00000 0.00000 2.58135 R30 2.04049 0.00000 0.00000 0.00000 0.00000 2.04049 R31 2.78674 0.00000 0.00000 0.00000 0.00000 2.78674 R32 2.71258 0.00000 0.00000 0.00000 0.00000 2.71258 R33 2.64609 0.00000 0.00000 0.00000 0.00000 2.64609 R34 2.64535 0.00000 0.00000 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0.00000 1.86063 A3 1.91280 0.00000 0.00000 0.00000 0.00000 1.91280 A4 2.11298 0.00000 0.00000 0.00000 0.00000 2.11298 A5 2.25553 0.00000 0.00000 0.00000 0.00000 2.25553 A6 1.78837 0.00000 0.00000 0.00000 0.00000 1.78838 A7 1.78572 0.00000 0.00000 0.00000 0.00000 1.78572 A8 1.95767 0.00000 0.00000 0.00000 0.00000 1.95767 A9 2.00894 0.00000 0.00000 0.00000 0.00000 2.00893 A10 2.12277 0.00000 0.00000 0.00000 0.00000 2.12277 A11 2.15146 0.00000 0.00000 0.00000 0.00000 2.15146 A12 1.92894 0.00000 0.00000 0.00000 0.00000 1.92894 A13 2.14437 0.00000 0.00000 0.00000 0.00000 2.14437 A14 2.20985 0.00000 0.00000 0.00000 0.00000 2.20985 A15 1.95449 0.00000 0.00000 0.00000 0.00000 1.95449 A16 1.90065 0.00000 0.00000 0.00000 0.00000 1.90065 A17 1.86028 0.00000 0.00000 0.00000 0.00000 1.86028 A18 1.93134 0.00000 0.00000 0.00000 0.00000 1.93133 A19 1.91787 0.00000 0.00000 0.00000 0.00000 1.91787 A20 1.89709 0.00000 0.00000 0.00000 0.00000 1.89709 A21 1.91354 0.00000 0.00000 0.00000 0.00000 1.91354 A22 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-3.13978 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000153 0.000006 NO RMS Displacement 0.000024 0.000004 NO Predicted change in Energy=-5.268047D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992895 7.927724 6.677255 2 9 0 -2.007028 10.812327 2.835640 3 9 0 2.412039 9.469445 -0.000111 4 8 0 1.072985 8.393443 4.471219 5 7 0 1.117241 11.169708 5.084443 6 7 0 2.151745 10.906567 5.914761 7 7 0 2.699653 12.550851 4.462377 8 7 0 -0.511387 7.358184 6.486226 9 7 0 3.789804 4.281854 11.978568 10 6 0 3.071498 11.759333 5.503196 11 6 0 1.464069 12.145312 4.227283 12 6 0 -0.104896 10.396150 5.145309 13 6 0 -0.064486 9.169030 4.193430 14 6 0 -1.365199 8.319446 4.372160 15 6 0 -1.373759 7.104240 3.433536 16 6 0 -1.499385 7.859314 5.800360 17 6 0 -2.209256 7.235694 8.040548 18 6 0 -0.890945 7.007115 7.765335 19 6 0 2.997859 4.744220 11.268418 20 6 0 0.109687 6.428979 8.681395 21 6 0 -0.108384 6.398455 10.064223 22 6 0 0.832837 5.843602 10.916356 23 6 0 2.017519 5.316157 10.389610 24 6 0 2.251279 5.348908 9.010522 25 6 0 1.300596 5.902589 8.167332 26 6 0 0.062458 9.652386 2.751350 27 6 0 1.187985 9.325461 1.997133 28 6 0 1.313260 9.799678 0.701562 29 6 0 0.352938 10.600257 0.105795 30 6 0 -0.775605 10.932565 0.846848 31 6 0 -0.899270 10.457740 2.141283 32 1 0 4.042569 11.816667 5.974305 33 1 0 0.794608 12.524706 3.468788 34 1 0 0.904666 7.946534 5.320418 35 1 0 -2.219801 8.957035 4.135844 36 1 0 -2.757772 7.022090 8.945769 37 1 0 -1.011552 6.825585 10.485846 38 1 0 0.658257 5.825445 11.985911 39 1 0 3.169992 4.940408 8.605415 40 1 0 1.475411 5.924258 7.098177 41 1 0 1.961300 8.705448 2.430148 42 1 0 0.485441 10.953788 -0.909436 43 1 0 -1.558935 11.555832 0.432533 44 1 0 -0.946223 11.045176 4.900694 45 1 0 -0.210302 10.061448 6.177612 46 1 0 -0.494573 6.482337 3.614655 47 1 0 -2.270355 6.502872 3.599957 48 1 0 -1.365054 7.426645 2.389961 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.904169 0.000000 3 F 8.727969 5.419683 0.000000 4 O 4.649179 4.244124 4.789952 0.000000 5 N 5.471812 3.865991 5.515440 2.843527 0.000000 6 N 5.993515 5.175447 6.092519 3.092463 1.352357 7 N 7.660554 5.274616 5.430615 4.464321 2.190559 8 N 2.553185 5.243550 7.421348 2.764461 4.375516 9 N 9.348866 12.642921 13.126237 8.980343 10.105151 10 C 7.268873 5.814129 5.997071 4.048240 2.083778 11 C 6.607188 3.970142 5.092128 3.780075 1.344178 12 C 4.096404 3.020907 5.802507 2.419222 1.447658 13 C 4.035568 2.884005 4.879468 1.404472 2.488593 14 C 2.848913 2.997881 5.891246 2.441317 3.846277 15 C 3.717719 3.808992 5.631731 2.953876 5.045652 16 C 1.733262 4.215157 7.178943 2.944316 4.279950 17 C 1.718012 6.318565 9.539299 4.985338 5.939748 18 C 2.539613 6.326702 8.790616 4.078005 5.342955 19 C 8.191618 11.531806 12.233179 7.951344 9.114009 20 C 3.986080 7.607041 9.482290 4.744749 6.035540 21 C 4.704319 8.679834 10.820089 6.054527 7.004657 22 C 6.078633 9.902072 11.610765 6.935355 7.903132 23 C 6.760630 10.171889 11.196060 6.737150 7.951060 24 C 6.292519 9.279617 9.909398 5.591318 7.112091 25 C 4.975497 7.966984 8.981364 4.462893 6.105765 26 C 5.265203 2.373886 3.622781 2.358824 2.976265 27 C 6.429383 3.622426 2.346918 2.646315 3.596906 28 C 7.599742 4.074808 1.344885 4.030576 4.596199 29 C 7.843539 3.614756 2.351563 4.944231 5.069059 30 C 6.923806 2.342254 3.608204 4.795882 4.647183 31 C 5.599936 1.354618 4.065349 3.685066 3.638049 32 H 8.069434 6.888942 6.622818 4.774532 3.125372 33 H 6.765477 3.343992 4.897342 4.260245 2.133179 34 H 4.127026 4.781720 5.735805 0.974268 3.238784 35 H 2.848846 2.275502 6.230781 3.357462 4.114803 36 H 2.453897 7.229328 10.618158 6.047884 6.865006 37 H 4.432358 8.683935 11.343116 6.555853 7.251091 38 H 6.777339 10.756403 12.649871 7.952183 8.740828 39 H 7.114986 9.724775 9.754063 5.780351 7.444138 40 H 4.914958 7.361373 7.989451 3.627635 5.630111 41 H 6.571668 4.511207 2.587086 2.247760 3.718910 42 H 8.877712 4.500890 2.596522 5.987657 6.030952 43 H 7.363149 2.555096 4.506531 5.765301 5.380639 44 H 4.130804 2.333232 6.146441 3.360555 2.075369 45 H 3.541927 3.867922 6.737315 2.709399 2.045881 46 H 4.208358 4.652225 5.517041 2.615964 5.170074 47 H 3.467280 4.384624 6.609528 3.938436 5.954735 48 H 4.613223 3.474709 4.914460 3.348189 5.237608 6 7 8 9 10 6 N 0.000000 7 N 2.261259 0.000000 8 N 4.473239 6.431993 0.000000 9 N 9.129064 11.227549 7.624294 0.000000 10 C 1.320053 1.359439 5.759646 9.917616 0.000000 11 C 2.203399 1.321514 5.649942 11.283857 2.088244 12 C 2.438239 3.602031 3.345524 9.962265 3.475029 13 C 3.300560 4.376015 2.955638 9.967367 4.273120 14 C 4.630519 5.868214 2.474327 10.036615 5.726809 15 C 5.748334 6.878718 3.182308 10.375249 6.761190 16 C 4.757057 6.436819 1.302952 8.885043 6.015931 17 C 6.083799 8.071654 2.305143 7.760276 7.401880 18 C 5.280939 7.384777 1.379650 6.862054 6.588005 19 C 8.206831 10.361207 6.482050 1.159858 9.080474 20 C 5.645623 7.873078 2.463315 5.387463 6.876478 21 C 6.530642 8.781670 3.726332 4.831209 7.723576 22 C 7.238031 9.493473 4.871032 3.508703 8.325250 23 C 7.162052 9.377537 5.079532 2.595296 8.154903 24 C 6.362485 8.529633 4.247538 3.509268 7.353070 25 C 5.553227 7.738439 2.868476 4.832024 6.673468 26 C 3.993151 4.275922 4.420628 11.308283 4.589794 27 C 4.333190 4.331940 5.187485 11.482006 4.665172 28 C 5.394970 4.861560 6.538544 12.796503 5.476069 29 C 6.088810 5.318993 7.208882 13.881534 6.153532 30 C 5.852673 5.269564 6.681960 13.747367 6.096336 31 C 4.873322 4.766637 5.351283 12.526019 5.363170 32 H 2.099295 2.151366 6.393641 9.637866 1.080837 33 H 3.231559 2.148743 6.124010 12.220154 3.147831 34 H 3.266535 5.015770 1.926258 8.129260 4.389306 35 H 5.106430 6.101078 3.316519 10.930735 6.141691 36 H 6.955540 8.969476 3.347919 7.718647 8.262759 37 H 6.896063 9.101313 4.065807 5.634874 8.114184 38 H 8.056499 10.295725 5.827855 3.491320 9.113746 39 H 6.623556 8.677835 4.887653 3.492280 7.492076 40 H 5.165395 7.235879 2.525469 5.645539 6.256162 41 H 4.125981 4.411603 4.937719 10.681008 4.472402 42 H 7.024846 6.025755 8.283590 14.884024 6.961210 43 H 6.651730 5.946871 7.440753 14.657104 6.869785 44 H 3.262660 3.968827 4.036942 10.875145 4.124938 45 H 2.522417 4.196069 2.737432 9.113487 3.756044 46 H 5.645113 6.910034 3.002218 9.651583 6.643052 47 H 6.656262 7.875455 3.486557 10.576368 7.732276 48 H 6.074697 6.861067 4.184832 11.331533 6.938833 11 12 13 14 15 11 C 0.000000 12 C 2.522694 0.000000 13 C 3.346024 1.553554 0.000000 14 C 4.760566 2.549279 1.563838 0.000000 15 C 5.839153 3.921333 2.560272 1.535518 0.000000 16 C 5.443014 2.968035 2.521213 1.506480 2.487524 17 C 7.220710 4.774854 4.810213 3.917145 4.684004 18 C 6.668206 4.355223 4.256221 3.668891 4.359704 19 C 10.329871 8.891786 8.888889 8.909371 9.277182 20 C 7.372240 5.318684 5.261183 4.931396 5.495144 21 C 8.340793 6.338556 6.491858 6.137538 6.787143 22 C 9.211607 7.410130 7.553900 7.334008 7.902586 23 C 9.215093 7.603531 7.587623 7.528096 7.942605 24 C 8.348064 6.779829 6.569663 6.589189 6.879306 25 C 7.383922 5.594652 5.322122 5.229818 5.568210 26 C 3.218318 2.512415 1.526218 2.538100 3.003522 27 C 3.605738 3.567762 2.533155 3.629265 3.682337 28 C 4.237387 4.702534 3.806447 4.778966 4.684991 29 C 4.539655 5.064382 4.351024 5.133805 5.126156 30 C 4.232520 4.383418 3.849072 4.427622 4.658843 31 C 3.575565 3.107892 2.562995 3.125092 3.625055 32 H 3.131893 4.461677 5.200903 6.636367 7.615712 33 H 1.080478 2.854922 3.538885 4.813009 5.838194 34 H 4.374656 2.655278 1.924540 2.488080 3.075873 35 H 4.872819 2.750071 2.166481 1.092112 2.154501 36 H 8.144658 5.732847 5.869231 4.953816 5.683920 37 H 8.578916 6.487858 6.781089 6.303479 7.067101 38 H 10.039241 8.262421 8.510270 8.263391 8.882991 39 H 8.601677 7.243089 6.914383 7.064439 7.216382 40 H 6.851545 5.129219 4.619241 4.608380 4.789543 41 H 3.912748 3.807852 2.725414 3.871176 3.833180 42 H 5.363145 6.108960 5.433878 6.185458 6.094018 43 H 4.887348 5.066493 4.698356 5.102195 5.371870 44 H 2.733731 1.090368 2.190344 2.807933 4.226856 45 H 3.309047 1.090315 2.180517 2.761886 4.198650 46 H 6.023361 4.220508 2.781775 2.169510 1.092033 47 H 6.795336 4.715394 3.510907 2.171532 1.092348 48 H 5.800475 4.242393 2.824868 2.173984 1.092277 16 17 18 19 20 16 C 0.000000 17 C 2.431309 0.000000 18 C 2.226560 1.365992 0.000000 19 C 7.734899 6.613670 5.702200 0.000000 20 C 3.596573 2.537513 1.474677 4.227604 0.000000 21 C 4.716939 3.034780 2.503548 3.719587 1.400249 22 C 5.972920 4.411635 3.775463 2.453550 2.420881 23 C 6.316445 5.202724 4.266770 1.435438 2.792167 24 C 5.538480 4.939351 3.764799 2.453798 2.421011 25 C 4.155866 3.756635 2.486852 3.720115 1.399862 26 C 3.866642 6.243132 5.748606 10.259001 6.749668 27 C 4.882221 7.240942 6.555061 10.498577 7.364217 28 C 6.137892 8.534802 7.909096 11.834439 8.745738 29 C 6.585737 8.991408 8.551401 12.879942 9.539373 30 C 5.874181 8.214106 7.955370 12.694241 9.079986 31 C 4.527781 6.848282 6.598245 11.451485 7.747385 32 H 6.812059 8.021221 7.118928 8.895985 7.198825 33 H 5.697764 7.609063 7.193414 11.234967 8.049738 34 H 2.453041 4.195344 3.175586 7.072127 3.772418 35 H 2.120048 4.267299 4.329116 9.790066 5.699089 36 H 3.489711 1.079778 2.208776 6.611405 2.940067 37 H 4.822899 2.753573 2.729227 4.584744 2.161137 38 H 6.859525 5.077137 4.648617 2.675366 3.403676 39 H 6.179921 5.875689 4.633381 2.675762 3.403980 40 H 3.778648 4.023021 2.686507 4.593609 2.150936 41 H 4.904142 7.143550 6.283618 9.740677 6.905713 42 H 7.650926 10.059217 9.629243 13.898601 10.611274 43 H 6.517773 8.773164 8.654884 13.585979 9.854575 44 H 3.356352 5.095693 4.951278 9.788040 6.059531 45 H 2.579428 3.930806 3.509001 8.030038 4.423365 46 H 2.771826 4.805853 4.202457 8.590589 5.102924 47 H 2.697426 4.501068 4.416719 9.468486 5.611691 48 H 3.440358 5.716491 5.412524 10.249751 6.538527 21 22 23 24 25 21 C 0.000000 22 C 1.385601 0.000000 23 C 2.407635 1.399689 0.000000 24 C 2.789237 2.426706 1.399143 0.000000 25 C 2.414395 2.789160 2.407572 1.386120 0.000000 26 C 8.005957 9.042546 8.998231 7.904941 6.702747 27 C 8.679048 9.581336 9.337897 8.132108 7.056918 28 C 10.062246 10.964641 10.698421 9.472489 8.421709 29 C 10.818421 11.820503 11.681155 10.510686 9.378407 30 C 10.293849 11.396474 11.419715 10.343346 9.121445 31 C 8.937352 10.064411 10.147829 9.122092 7.867787 32 H 7.957063 8.390694 8.114948 7.366086 6.877798 33 H 9.046883 10.005243 10.067595 9.182852 8.135403 34 H 5.091807 5.978462 5.818422 4.709341 3.526952 35 H 6.793385 8.061477 8.385730 7.534694 6.162445 36 H 2.942638 4.261986 5.272408 5.281508 4.281309 37 H 1.084398 2.133402 3.385691 3.873399 3.401979 38 H 2.146850 1.083862 2.157578 3.408482 3.872997 39 H 3.873211 3.408592 2.157020 1.083982 2.147637 40 H 3.395688 3.872712 3.390752 2.142443 1.083569 41 H 8.239230 9.026590 8.651214 7.392684 6.419332 42 H 11.896423 12.887360 12.720008 11.529893 10.419540 43 H 11.021438 12.176235 12.282832 11.252801 9.998160 44 H 6.996858 8.149210 8.469571 7.717653 6.493483 45 H 5.341689 6.429157 6.724723 6.024350 4.851589 46 H 6.461664 7.448815 7.319194 6.159525 4.928043 47 H 6.817019 7.974593 8.117484 7.145000 5.828631 48 H 7.844149 8.946293 8.938139 7.824748 6.542663 26 27 28 29 30 26 C 0.000000 27 C 1.393749 0.000000 28 C 2.405791 1.385308 0.000000 29 C 2.825208 2.428902 1.384949 0.000000 30 C 2.443018 2.785969 2.380735 1.390394 0.000000 31 C 1.394882 2.378964 2.720502 2.394065 1.384310 32 H 5.559931 5.492963 6.270501 7.037928 7.091349 33 H 3.049751 3.543399 3.918203 3.899781 3.446019 34 H 3.196772 3.609145 4.993487 5.876983 5.634937 35 H 2.758449 4.040152 4.998686 5.055735 4.099502 36 H 7.296779 8.316132 9.604959 10.031198 9.209415 37 H 8.304621 9.118420 10.487239 11.129035 10.480135 38 H 10.013869 10.597472 11.981656 12.807389 12.337640 39 H 8.132009 8.174743 9.462074 10.593074 10.567357 40 H 5.898329 6.137707 7.480766 8.486361 8.320416 41 H 2.146035 1.081635 2.145997 3.402902 3.867497 42 H 3.908187 3.404874 2.147690 1.083161 2.162226 43 H 3.410123 3.868863 3.377271 2.162207 1.083386 44 H 2.752631 3.992859 4.928411 4.987667 4.058997 45 H 3.461358 4.469149 5.690069 6.121643 5.430972 46 H 3.332385 3.678414 4.770652 5.476096 5.248263 47 H 4.010185 4.743013 5.666738 5.989941 5.425502 48 H 2.668766 3.205905 3.956683 4.270916 3.875581 31 32 33 34 35 31 C 0.000000 32 H 6.400039 0.000000 33 H 2.983930 4.162713 0.000000 34 H 4.434776 5.025130 4.939667 0.000000 35 H 2.823861 7.125637 4.718040 3.490934 0.000000 36 H 7.845938 8.835282 8.537887 5.235573 5.212370 37 H 9.101477 8.414811 9.218530 5.622283 6.806281 38 H 10.990939 9.137162 10.836977 6.999182 8.928249 39 H 9.422570 7.413977 9.463031 4.995968 8.072188 40 H 7.124771 6.524865 7.563192 2.752413 5.623855 41 H 3.367021 5.154843 4.126339 3.169556 4.522643 42 H 3.386795 7.796384 4.661782 6.930398 6.063020 43 H 2.135601 7.883915 3.961910 6.556507 4.572199 44 H 2.821636 5.160996 2.696267 3.633667 2.562680 45 H 4.113839 4.605327 3.796737 2.539843 3.070281 46 H 4.258924 7.389768 6.180088 2.647898 3.061402 47 H 4.432673 8.586440 6.758231 3.889074 2.512499 48 H 3.076741 7.833402 5.640765 3.742925 2.474024 36 37 38 39 40 36 H 0.000000 37 H 2.336608 0.000000 38 H 4.726910 2.457385 0.000000 39 H 6.291870 4.957340 4.303470 0.000000 40 H 4.747491 4.298101 4.956556 2.472110 0.000000 41 H 8.219286 8.790108 10.065036 7.332829 5.455420 42 H 11.095123 12.212105 13.878752 11.571515 9.507791 43 H 9.719425 11.124027 13.085635 11.529206 9.238653 44 H 5.985780 7.000224 8.945404 8.242352 6.075940 45 H 4.836320 5.447356 7.241164 6.598914 4.561295 46 H 5.816716 6.899156 8.475757 6.380773 4.040695 47 H 5.393039 7.007438 8.908418 7.556009 5.157820 48 H 6.714309 8.125859 9.936794 8.085782 5.700237 41 42 43 44 45 41 H 0.000000 42 H 4.287892 0.000000 43 H 4.950476 2.518493 0.000000 44 H 4.475669 5.984616 4.538794 0.000000 45 H 4.538511 7.176809 6.087523 1.771954 0.000000 46 H 3.518038 6.435970 6.082691 4.762078 4.411304 47 H 4.911894 6.909392 6.005923 4.906910 4.852998 48 H 3.563928 5.172147 4.573763 4.424134 4.756253 46 47 48 46 H 0.000000 47 H 1.775962 0.000000 48 H 1.774635 1.771162 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2319119 0.0729731 0.0655470 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.4764598579 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4340036598 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-13308.chk" B after Tr= -0.000041 0.000008 -0.000008 Rot= 1.000000 0.000000 0.000000 0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 7.44D-15 for 3671. Iteration 1 A*A^-1 deviation from orthogonality is 3.81D-15 for 3664 3663. Iteration 1 A^-1*A deviation from unit magnitude is 6.99D-15 for 3671. Iteration 1 A^-1*A deviation from orthogonality is 4.20D-15 for 3664 3663. Error on total polarization charges = 0.01037 SCF Done: E(RwB97XD) = -1794.99735037 A.U. after 3 cycles NFock= 3 Conv=0.80D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000211 0.000001718 0.000001224 2 9 0.000000303 0.000002082 0.000001520 3 9 -0.000001810 -0.000000499 -0.000000474 4 8 -0.000001556 0.000000721 -0.000001172 5 7 0.000001504 -0.000000541 -0.000000488 6 7 0.000001638 -0.000002094 -0.000000727 7 7 0.000002108 -0.000000993 -0.000001609 8 7 -0.000001320 0.000000568 0.000000415 9 7 -0.000000025 -0.000002768 -0.000001833 10 6 0.000002240 -0.000001041 0.000000542 11 6 0.000002122 -0.000000184 0.000000689 12 6 0.000000475 -0.000000246 0.000000577 13 6 0.000000450 -0.000000353 0.000000042 14 6 -0.000000467 0.000001426 0.000000653 15 6 -0.000001195 0.000001593 0.000001111 16 6 0.000000646 0.000001116 0.000000888 17 6 -0.000000171 0.000001077 0.000001113 18 6 0.000000579 0.000000595 -0.000001258 19 6 0.000000018 -0.000003052 -0.000001821 20 6 0.000000277 -0.000000771 0.000000443 21 6 0.000000745 -0.000000367 -0.000000523 22 6 0.000000316 -0.000000762 -0.000000569 23 6 -0.000000372 -0.000001422 -0.000001269 24 6 -0.000000238 -0.000001796 -0.000001327 25 6 -0.000001100 -0.000000809 -0.000000515 26 6 -0.000000525 0.000000618 0.000000985 27 6 -0.000001052 0.000000144 -0.000000242 28 6 -0.000000916 0.000000104 -0.000000307 29 6 -0.000000495 0.000000492 0.000000680 30 6 -0.000000234 0.000001688 0.000000626 31 6 0.000000020 0.000000589 0.000000500 32 1 0.000002212 -0.000002554 -0.000001343 33 1 0.000002080 -0.000000349 0.000000758 34 1 0.000000327 -0.000001014 0.000000532 35 1 -0.000000223 0.000001755 0.000000775 36 1 0.000000370 0.000001379 0.000001400 37 1 0.000000838 0.000000121 0.000000138 38 1 0.000000911 -0.000001134 -0.000000613 39 1 -0.000001197 -0.000002230 -0.000001430 40 1 -0.000001141 -0.000000920 -0.000000805 41 1 -0.000001238 -0.000000618 -0.000000747 42 1 -0.000001007 0.000000834 0.000000116 43 1 -0.000000070 0.000001913 0.000001206 44 1 0.000000939 0.000001096 0.000000756 45 1 0.000001382 0.000000398 0.000000158 46 1 -0.000002351 0.000000880 -0.000000026 47 1 -0.000002148 0.000001810 0.000000646 48 1 -0.000001862 0.000001797 0.000000603 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003052 RMS 0.000001152 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000001696 RMS 0.000000281 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= 6.23D-11 DEPred=-5.27D-11 R=-1.18D+00 Trust test=-1.18D+00 RLast= 1.05D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 -1 0 0 -1 -1 -1 0 0 -1 0 0 -1 0 -1 0 0 ITU= -1 0 -1 0 -1 -1 0 0 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 ITU= 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 -1 0 -1 ITU= 0 -1 0 0 0 -1 0 0 -1 -1 0 0 0 -1 0 0 0 -1 0 0 ITU= -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 0 0 -1 -1 0 Eigenvalues --- 0.00153 0.00311 0.00442 0.00471 0.00588 Eigenvalues --- 0.00785 0.00875 0.00914 0.01007 0.01410 Eigenvalues --- 0.01608 0.01622 0.01731 0.01766 0.01842 Eigenvalues --- 0.01959 0.01992 0.02054 0.02071 0.02122 Eigenvalues --- 0.02182 0.02222 0.02255 0.02298 0.02386 Eigenvalues --- 0.02460 0.02544 0.02676 0.02783 0.03013 Eigenvalues --- 0.03211 0.03238 0.03849 0.04139 0.04340 Eigenvalues --- 0.04375 0.04819 0.05057 0.05147 0.05291 Eigenvalues --- 0.05471 0.05666 0.05932 0.05939 0.07193 Eigenvalues --- 0.07393 0.08105 0.08578 0.08630 0.09096 Eigenvalues --- 0.10832 0.11987 0.12773 0.13183 0.13578 Eigenvalues --- 0.13842 0.14393 0.14769 0.14946 0.15143 Eigenvalues --- 0.15249 0.15494 0.15702 0.15836 0.16085 Eigenvalues --- 0.16249 0.17660 0.18275 0.19044 0.19528 Eigenvalues --- 0.19706 0.20224 0.21040 0.21410 0.21582 Eigenvalues --- 0.21862 0.22264 0.22414 0.22744 0.23631 Eigenvalues --- 0.23864 0.24466 0.25164 0.25893 0.26846 Eigenvalues --- 0.27464 0.27675 0.27984 0.28985 0.30446 Eigenvalues --- 0.30618 0.31181 0.31306 0.33175 0.33587 Eigenvalues --- 0.33872 0.34259 0.34390 0.34721 0.34884 Eigenvalues --- 0.34989 0.35176 0.35380 0.35398 0.35523 Eigenvalues --- 0.35599 0.35757 0.35951 0.36227 0.36534 Eigenvalues --- 0.36821 0.37006 0.37346 0.38616 0.39069 Eigenvalues --- 0.40116 0.40419 0.41152 0.42712 0.43643 Eigenvalues --- 0.44614 0.45684 0.46111 0.47106 0.47195 Eigenvalues --- 0.47475 0.48098 0.49000 0.49442 0.50055 Eigenvalues --- 0.51508 0.52306 0.53515 0.54484 0.58265 Eigenvalues --- 0.60007 0.63722 1.24214 En-DIIS/RFO-DIIS IScMMF= 0 using points: 238 237 236 235 234 RFO step: Lambda=-4.64558767D-11. DidBck=T Rises=F RFO-DIIS coefs: 0.07096 0.09112 0.50725 0.27929 0.05137 Iteration 1 RMS(Cart)= 0.00001106 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27539 0.00000 0.00000 0.00000 0.00000 3.27539 R2 3.24657 0.00000 0.00000 0.00000 0.00000 3.24657 R3 2.55986 0.00000 0.00000 0.00000 0.00000 2.55986 R4 2.54146 0.00000 0.00000 0.00000 0.00000 2.54146 R5 2.65407 0.00000 0.00000 0.00000 0.00000 2.65406 R6 1.84110 0.00000 0.00000 0.00000 0.00000 1.84110 R7 2.55558 0.00000 0.00000 0.00000 0.00000 2.55558 R8 2.54013 0.00000 0.00000 0.00000 0.00000 2.54013 R9 2.73568 0.00000 0.00000 0.00000 0.00000 2.73568 R10 2.49454 0.00000 0.00000 0.00000 0.00000 2.49454 R11 2.56897 0.00000 0.00000 0.00000 0.00000 2.56897 R12 2.49730 0.00000 0.00000 0.00000 0.00000 2.49730 R13 2.46222 0.00000 0.00000 0.00000 0.00000 2.46222 R14 2.60716 0.00000 0.00000 0.00000 0.00000 2.60716 R15 2.19181 0.00000 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Maximum Force 0.000002 0.000002 NO RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000057 0.000006 NO RMS Displacement 0.000011 0.000004 NO Predicted change in Energy=-7.160905D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992899 7.927703 6.677250 2 9 0 -2.007027 10.812333 2.835650 3 9 0 2.412034 9.469448 -0.000110 4 8 0 1.072985 8.393440 4.471214 5 7 0 1.117246 11.169701 5.084438 6 7 0 2.151752 10.906560 5.914754 7 7 0 2.699655 12.550847 4.462370 8 7 0 -0.511387 7.358183 6.486224 9 7 0 3.789805 4.281879 11.978579 10 6 0 3.071502 11.759331 5.503191 11 6 0 1.464071 12.145307 4.227280 12 6 0 -0.104894 10.396146 5.145309 13 6 0 -0.064486 9.169026 4.193431 14 6 0 -1.365199 8.319446 4.372161 15 6 0 -1.373760 7.104242 3.433536 16 6 0 -1.499386 7.859311 5.800359 17 6 0 -2.209260 7.235671 8.040542 18 6 0 -0.890946 7.007104 7.765329 19 6 0 2.997859 4.744236 11.268424 20 6 0 0.109686 6.428974 8.681392 21 6 0 -0.108384 6.398463 10.064219 22 6 0 0.832838 5.843616 10.916357 23 6 0 2.017517 5.316165 10.389614 24 6 0 2.251277 5.348905 9.010526 25 6 0 1.300594 5.902579 8.167332 26 6 0 0.062454 9.652386 2.751353 27 6 0 1.187980 9.325461 1.997134 28 6 0 1.313257 9.799683 0.701565 29 6 0 0.352937 10.600268 0.105802 30 6 0 -0.775604 10.932577 0.846857 31 6 0 -0.899271 10.457744 2.141289 32 1 0 4.042575 11.816662 5.974295 33 1 0 0.794610 12.524697 3.468785 34 1 0 0.904679 7.946532 5.320417 35 1 0 -2.219799 8.957037 4.135842 36 1 0 -2.757776 7.022060 8.945762 37 1 0 -1.011551 6.825599 10.485838 38 1 0 0.658259 5.825470 11.985913 39 1 0 3.169989 4.940400 8.605423 40 1 0 1.475406 5.924240 7.098177 41 1 0 1.961292 8.705443 2.430144 42 1 0 0.485441 10.953804 -0.909428 43 1 0 -1.558932 11.555849 0.432545 44 1 0 -0.946221 11.045173 4.900697 45 1 0 -0.210297 10.061446 6.177613 46 1 0 -0.494585 6.482327 3.614664 47 1 0 -2.270367 6.502884 3.599940 48 1 0 -1.365036 7.426652 2.389963 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.904174 0.000000 3 F 8.727967 5.419683 0.000000 4 O 4.649185 4.244124 4.789947 0.000000 5 N 5.471827 3.865985 5.515430 2.843523 0.000000 6 N 5.993532 5.175442 6.092508 3.092461 1.352357 7 N 7.660570 5.274610 5.430606 4.464321 2.190560 8 N 2.553184 5.243547 7.421345 2.764464 4.375514 9 N 9.348861 12.642912 13.126238 8.980343 10.105139 10 C 7.268889 5.814124 5.997065 4.048242 2.083779 11 C 6.607202 3.970136 5.092119 3.780073 1.344178 12 C 4.096416 3.020902 5.802503 2.419222 1.447659 13 C 4.035572 2.884006 4.879467 1.404470 2.488591 14 C 2.848913 2.997882 5.891243 2.441317 3.846274 15 C 3.717712 3.808994 5.631728 2.953874 5.045646 16 C 1.733262 4.215156 7.178941 2.944319 4.279951 17 C 1.718012 6.318569 9.539298 4.985345 5.939763 18 C 2.539611 6.326700 8.790612 4.078007 5.342960 19 C 8.191614 11.531798 12.233180 7.951345 9.113999 20 C 3.986077 7.607037 9.482288 4.744752 6.035541 21 C 4.704314 8.679822 10.820082 6.054525 7.004649 22 C 6.078627 9.902060 11.610761 6.935354 7.903122 23 C 6.760625 10.171882 11.196060 6.737152 7.951054 24 C 6.292517 9.279617 9.909404 5.591325 7.112092 25 C 4.975496 7.966986 8.981367 4.462900 6.105770 26 C 5.265205 2.373886 3.622781 2.358821 2.976258 27 C 6.429383 3.622425 2.346918 2.646311 3.596897 28 C 7.599743 4.074808 1.344884 4.030571 4.596188 29 C 7.843542 3.614757 2.351563 4.944227 5.069047 30 C 6.923810 2.342254 3.608204 4.795880 4.647171 31 C 5.599939 1.354619 4.065349 3.685064 3.638042 32 H 8.069451 6.888937 6.622809 4.774533 3.125373 33 H 6.765488 3.343983 4.897330 4.260239 2.133177 34 H 4.127041 4.781727 5.735800 0.974268 3.238779 35 H 2.848853 2.275499 6.230773 3.357460 4.114800 36 H 2.453899 7.229334 10.618157 6.047891 6.865023 37 H 4.432349 8.683916 11.343103 6.555846 7.251077 38 H 6.777333 10.756387 12.649863 7.952180 8.740814 39 H 7.114986 9.724781 9.754075 5.780363 7.444144 40 H 4.914957 7.361381 7.989459 3.627647 5.630123 41 H 6.571666 4.511205 2.587085 2.247755 3.718905 42 H 8.877715 4.500891 2.596523 5.987653 6.030939 43 H 7.363154 2.555096 4.506531 5.765298 5.380627 44 H 4.130817 2.333226 6.146438 3.360556 2.075371 45 H 3.541944 3.867918 6.737310 2.709400 2.045881 46 H 4.208339 4.652235 5.517056 2.615972 5.170078 47 H 3.467276 4.384614 6.609519 3.938442 5.954732 48 H 4.613222 3.474712 4.914440 3.348169 5.237589 6 7 8 9 10 6 N 0.000000 7 N 2.261260 0.000000 8 N 4.473240 6.431994 0.000000 9 N 9.129052 11.227540 7.624294 0.000000 10 C 1.320054 1.359440 5.759649 9.917605 0.000000 11 C 2.203398 1.321514 5.649940 11.283845 2.088243 12 C 2.438240 3.602033 3.345521 9.962254 3.475032 13 C 3.300559 4.376017 2.955634 9.967361 4.273122 14 C 4.630518 5.868214 2.474325 10.036613 5.726810 15 C 5.748331 6.878716 3.182307 10.375254 6.761190 16 C 4.757060 6.436822 1.302951 8.885041 6.015936 17 C 6.083817 8.071670 2.305143 7.760271 7.401898 18 C 5.280947 7.384785 1.379648 6.862052 6.588014 19 C 8.206822 10.361201 6.482049 1.159858 9.080468 20 C 5.645627 7.873083 2.463316 5.387460 6.876484 21 C 6.530637 8.781665 3.726328 4.831208 7.723572 22 C 7.238023 9.493466 4.871029 3.508703 8.325243 23 C 7.162046 9.377535 5.079532 2.595296 8.154900 24 C 6.362487 8.529639 4.247542 3.509266 7.353076 25 C 5.553234 7.738449 2.868480 4.832023 6.673478 26 C 3.993146 4.275919 4.420625 11.308279 4.589793 27 C 4.333183 4.331936 5.187482 11.482006 4.665170 28 C 5.394960 4.861549 6.538542 12.796503 5.476062 29 C 6.088798 5.318978 7.208881 13.881531 6.153521 30 C 5.852663 5.269550 6.681958 13.747362 6.096326 31 C 4.873316 4.766631 5.351280 12.526013 5.363166 32 H 2.099296 2.151366 6.393644 9.637856 1.080837 33 H 3.231557 2.148742 6.124005 12.220141 3.147830 34 H 3.266526 5.015766 1.926267 8.129253 4.389301 35 H 5.106429 6.101075 3.316519 10.930734 6.141690 36 H 6.955560 8.969496 3.347920 7.718638 8.262779 37 H 6.896053 9.101302 4.065799 5.634874 8.114174 38 H 8.056486 10.295713 5.827851 3.491319 9.113733 39 H 6.623563 8.677846 4.887659 3.492277 7.492087 40 H 5.165409 7.235896 2.525475 5.645539 6.256180 41 H 4.125978 4.411605 4.937716 10.681010 4.472406 42 H 7.024833 6.025737 8.283588 14.884023 6.961198 43 H 6.651718 5.946854 7.440752 14.657098 6.869772 44 H 3.262662 3.968829 4.036939 10.875132 4.124939 45 H 2.522417 4.196070 2.737431 9.113474 3.756044 46 H 5.645117 6.910044 3.002210 9.651582 6.643063 47 H 6.656265 7.875454 3.486572 10.576395 7.732281 48 H 6.074678 6.861047 4.184826 11.331529 6.938816 11 12 13 14 15 11 C 0.000000 12 C 2.522696 0.000000 13 C 3.346025 1.553554 0.000000 14 C 4.760564 2.549277 1.563836 0.000000 15 C 5.839149 3.921330 2.560268 1.535517 0.000000 16 C 5.443015 2.968035 2.521211 1.506480 2.487522 17 C 7.220724 4.774865 4.810216 3.917145 4.683998 18 C 6.668210 4.355225 4.256218 3.668889 4.359699 19 C 10.329863 8.891777 8.888883 8.909369 9.277185 20 C 7.372241 5.318683 5.261180 4.931394 5.495143 21 C 8.340785 6.338546 6.491849 6.137531 6.787140 22 C 9.211596 7.410118 7.553891 7.334003 7.902586 23 C 9.215087 7.603523 7.587618 7.528094 7.942607 24 C 8.348067 6.779829 6.569664 6.589192 6.879311 25 C 7.383927 5.594655 5.322124 5.229820 5.568212 26 C 3.218314 2.512411 1.526218 2.538098 3.003519 27 C 3.605733 3.567758 2.533154 3.629262 3.682334 28 C 4.237377 4.702530 3.806447 4.778964 4.684990 29 C 4.539641 5.064376 4.351024 5.133805 5.126158 30 C 4.232507 4.383412 3.849073 4.427623 4.658846 31 C 3.575558 3.107888 2.562996 3.125091 3.625054 32 H 3.131892 4.461679 5.200904 6.636368 7.615711 33 H 1.080477 2.854920 3.538882 4.813003 5.838185 34 H 4.374652 2.655280 1.924544 2.488092 3.075884 35 H 4.872815 2.750069 2.166478 1.092112 2.154499 36 H 8.144675 5.732860 5.869235 4.953817 5.683915 37 H 8.578901 6.487841 6.781074 6.303467 7.067093 38 H 10.039226 8.262405 8.510258 8.263384 8.882990 39 H 8.601685 7.243094 6.914389 7.064445 7.216390 40 H 6.851558 5.129229 4.619248 4.608385 4.789546 41 H 3.912747 3.807850 2.725412 3.871171 3.833173 42 H 5.363131 6.108955 5.433878 6.185458 6.094021 43 H 4.887333 5.066486 4.698357 5.102197 5.371875 44 H 2.733733 1.090368 2.190345 2.807932 4.226854 45 H 3.309046 1.090314 2.180516 2.761887 4.198650 46 H 6.023369 4.220511 2.781781 2.169511 1.092032 47 H 6.795331 4.715393 3.510905 2.171532 1.092348 48 H 5.800456 4.242381 2.824854 2.173981 1.092277 16 17 18 19 20 16 C 0.000000 17 C 2.431310 0.000000 18 C 2.226558 1.365993 0.000000 19 C 7.734897 6.613665 5.702197 0.000000 20 C 3.596572 2.537511 1.474677 4.227602 0.000000 21 C 4.716934 3.034776 2.503547 3.719586 1.400248 22 C 5.972916 4.411630 3.775462 2.453550 2.420879 23 C 6.316443 5.202719 4.266768 1.435437 2.792165 24 C 5.538482 4.939347 3.764799 2.453796 2.421010 25 C 4.155869 3.756632 2.486851 3.720113 1.399861 26 C 3.866639 6.243133 5.748603 10.258998 6.749665 27 C 4.882218 7.240943 6.555058 10.498577 7.364216 28 C 6.137891 8.534803 7.909094 11.834439 8.745737 29 C 6.585736 8.991410 8.551399 12.879940 9.539372 30 C 5.874181 8.214109 7.955369 12.694237 9.079985 31 C 4.527779 6.848285 6.598242 11.451480 7.747382 32 H 6.812064 8.021240 7.118938 8.895979 7.198832 33 H 5.697761 7.609073 7.193415 11.234957 8.049736 34 H 2.453055 4.195357 3.175593 7.072121 3.772420 35 H 2.120050 4.267305 4.329117 9.790065 5.699090 36 H 3.489712 1.079779 2.208778 6.611397 2.940064 37 H 4.822888 2.753568 2.729223 4.584745 2.161136 38 H 6.859520 5.077133 4.648615 2.675366 3.403675 39 H 6.179926 5.875685 4.633381 2.675759 3.403980 40 H 3.778653 4.023018 2.686505 4.593608 2.150935 41 H 4.904139 7.143550 6.283615 9.740679 6.905712 42 H 7.650926 10.059219 9.629241 13.898599 10.611273 43 H 6.517773 8.773169 8.654883 13.585974 9.854574 44 H 3.356353 5.095704 4.951280 9.788030 6.059530 45 H 2.579432 3.930822 3.509007 8.030027 4.423364 46 H 2.771818 4.805834 4.202441 8.590586 5.102914 47 H 2.697434 4.501073 4.416730 9.468511 5.611708 48 H 3.440356 5.716488 5.412517 10.249746 6.538521 21 22 23 24 25 21 C 0.000000 22 C 1.385601 0.000000 23 C 2.407635 1.399689 0.000000 24 C 2.789237 2.426706 1.399143 0.000000 25 C 2.414395 2.789160 2.407571 1.386121 0.000000 26 C 8.005948 9.042538 8.998228 7.904944 6.702751 27 C 8.679041 9.581332 9.337897 8.132114 7.056922 28 C 10.062239 10.964636 10.698421 9.472494 8.421713 29 C 10.818413 11.820496 11.681153 10.510690 9.378411 30 C 10.293840 11.396465 11.419711 10.343350 9.121449 31 C 8.937342 10.064402 10.147825 9.122094 7.867790 32 H 7.957061 8.390689 8.114947 7.366093 6.877809 33 H 9.046872 10.005230 10.067587 9.182852 8.135405 34 H 5.091805 5.978458 5.818419 4.709342 3.526956 35 H 6.793381 8.061473 8.385729 7.534698 6.162450 36 H 2.942635 4.261980 5.272400 5.281501 4.281303 37 H 1.084398 2.133403 3.385691 3.873399 3.401978 38 H 2.146851 1.083862 2.157578 3.408482 3.872996 39 H 3.873211 3.408591 2.157018 1.083981 2.147638 40 H 3.395687 3.872711 3.390752 2.142444 1.083569 41 H 8.239225 9.026587 8.651215 7.392690 6.419337 42 H 11.896416 12.887354 12.720007 11.529899 10.419545 43 H 11.021428 12.176226 12.282828 11.252804 9.998164 44 H 6.996846 8.149197 8.469562 7.717653 6.493486 45 H 5.341679 6.429145 6.724715 6.024349 4.851592 46 H 6.461653 7.448807 7.319190 6.159524 4.928038 47 H 6.817036 7.974614 8.117507 7.145024 5.828653 48 H 7.844142 8.946287 8.938134 7.824744 6.542658 26 27 28 29 30 26 C 0.000000 27 C 1.393748 0.000000 28 C 2.405792 1.385308 0.000000 29 C 2.825208 2.428901 1.384949 0.000000 30 C 2.443018 2.785968 2.380735 1.390395 0.000000 31 C 1.394882 2.378962 2.720502 2.394065 1.384310 32 H 5.559928 5.492960 6.270491 7.037915 7.091337 33 H 3.049743 3.543389 3.918189 3.899763 3.446001 34 H 3.196775 3.609144 4.993485 5.876984 5.634940 35 H 2.758441 4.040144 4.998679 5.055729 4.099498 36 H 7.296781 8.316134 9.604961 10.031201 9.209420 37 H 8.304605 9.118407 10.487226 11.129020 10.480119 38 H 10.013858 10.597464 11.981648 12.807378 12.337628 39 H 8.132018 8.174755 9.462085 10.593084 10.567366 40 H 5.898337 6.137717 7.480775 8.486370 8.320426 41 H 2.146034 1.081634 2.145996 3.402901 3.867496 42 H 3.908187 3.404873 2.147690 1.083161 2.162226 43 H 3.410123 3.868862 3.377271 2.162207 1.083386 44 H 2.752628 3.992856 4.928407 4.987661 4.058990 45 H 3.461355 4.469145 5.690065 6.121638 5.430967 46 H 3.332397 3.678429 4.770669 5.476115 5.248281 47 H 4.010177 4.743005 5.666729 5.989932 5.425492 48 H 2.668750 3.205883 3.956667 4.270909 3.875580 31 32 33 34 35 31 C 0.000000 32 H 6.400034 0.000000 33 H 2.983919 4.162712 0.000000 34 H 4.434780 5.025122 4.939661 0.000000 35 H 2.823855 7.125636 4.718032 3.490945 0.000000 36 H 7.845943 8.835304 8.537900 5.235585 5.212378 37 H 9.101460 8.414804 9.218513 5.622278 6.806272 38 H 10.990927 9.137151 10.836960 6.999176 8.928244 39 H 9.422579 7.413989 9.463036 4.995971 8.072195 40 H 7.124780 6.524884 7.563201 2.752422 5.623862 41 H 3.367019 5.154845 4.126333 3.169551 4.522635 42 H 3.386795 7.796369 4.661764 6.930398 6.063015 43 H 2.135602 7.883901 3.961890 6.556511 4.572197 44 H 2.821632 5.160997 2.696267 3.633672 2.562677 45 H 4.113836 4.605327 3.796735 2.539846 3.070284 46 H 4.258937 7.389777 6.180092 2.647910 3.061401 47 H 4.432661 8.586445 6.758219 3.889097 2.512492 48 H 3.076735 7.833383 5.640744 3.742919 2.474024 36 37 38 39 40 36 H 0.000000 37 H 2.336607 0.000000 38 H 4.726906 2.457387 0.000000 39 H 6.291862 4.957339 4.303469 0.000000 40 H 4.747485 4.298099 4.956556 2.472113 0.000000 41 H 8.219286 8.790098 10.065031 7.332842 5.455429 42 H 11.095127 12.212091 13.878743 11.571526 9.507801 43 H 9.719431 11.124010 13.085621 11.529215 9.238662 44 H 5.985794 7.000206 8.945387 8.242356 6.075949 45 H 4.836338 5.447340 7.241148 6.598917 4.561305 46 H 5.816696 6.899139 8.475749 6.380777 4.040692 47 H 5.393044 7.007450 8.908438 7.556036 5.157839 48 H 6.714307 8.125848 9.936788 8.085781 5.700231 41 42 43 44 45 41 H 0.000000 42 H 4.287891 0.000000 43 H 4.950474 2.518494 0.000000 44 H 4.475668 5.984610 4.538787 0.000000 45 H 4.538509 7.176804 6.087517 1.771954 0.000000 46 H 3.518048 6.435990 6.082708 4.762082 4.411306 47 H 4.911886 6.909383 6.005913 4.906906 4.853005 48 H 3.563900 5.172142 4.573768 4.424126 4.756244 46 47 48 46 H 0.000000 47 H 1.775962 0.000000 48 H 1.774634 1.771162 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2319120 0.0729732 0.0655470 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.4771422447 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4346860176 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-13308.chk" B after Tr= 0.000018 -0.000003 0.000001 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 8.66D-15 for 3653. Iteration 1 A*A^-1 deviation from orthogonality is 2.67D-15 for 3672 3582. Iteration 1 A^-1*A deviation from unit magnitude is 8.44D-15 for 3653. Iteration 1 A^-1*A deviation from orthogonality is 2.62D-15 for 2266 859. Error on total polarization charges = 0.01037 SCF Done: E(RwB97XD) = -1794.99735037 A.U. after 3 cycles NFock= 3 Conv=0.71D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000024 0.000002001 0.000001359 2 9 0.000000413 0.000001959 0.000001122 3 9 -0.000001640 -0.000000451 -0.000000605 4 8 -0.000000533 -0.000000278 -0.000000221 5 7 0.000001492 -0.000000311 0.000000035 6 7 0.000001695 -0.000001128 -0.000000253 7 7 0.000002143 -0.000001397 -0.000000182 8 7 -0.000000110 0.000000221 0.000000265 9 7 0.000000012 -0.000003176 -0.000001886 10 6 0.000001828 -0.000001822 -0.000000914 11 6 0.000002021 -0.000000564 0.000000130 12 6 0.000001361 0.000000218 0.000000387 13 6 -0.000000150 0.000000563 -0.000000179 14 6 -0.000000659 0.000001067 0.000000553 15 6 -0.000001528 0.000001507 0.000000556 16 6 -0.000000440 0.000001040 0.000000455 17 6 0.000000100 0.000001418 0.000000587 18 6 -0.000000100 0.000000425 0.000000411 19 6 -0.000000124 -0.000002566 -0.000001572 20 6 0.000000052 -0.000000281 -0.000000112 21 6 0.000000523 -0.000000380 -0.000000003 22 6 0.000000474 -0.000000992 -0.000000621 23 6 -0.000000160 -0.000001672 -0.000001055 24 6 -0.000000710 -0.000001585 -0.000001389 25 6 -0.000000418 -0.000001133 -0.000000802 26 6 -0.000000130 0.000000455 0.000000302 27 6 -0.000000899 -0.000000013 -0.000000136 28 6 -0.000001109 0.000000022 -0.000000259 29 6 -0.000000717 0.000000750 0.000000223 30 6 -0.000000316 0.000001274 0.000000764 31 6 -0.000000242 0.000001324 0.000000948 32 1 0.000002296 -0.000002386 -0.000001018 33 1 0.000001712 0.000000039 0.000000370 34 1 -0.000000507 -0.000000336 -0.000000356 35 1 -0.000000330 0.000001699 0.000001180 36 1 0.000000516 0.000001433 0.000001072 37 1 0.000000872 0.000000059 0.000000313 38 1 0.000000802 -0.000001198 -0.000000520 39 1 -0.000000968 -0.000002238 -0.000001698 40 1 -0.000000988 -0.000000872 -0.000000816 41 1 -0.000000988 -0.000000620 -0.000000597 42 1 -0.000001019 0.000000770 0.000000309 43 1 -0.000000142 0.000001877 0.000001149 44 1 0.000001348 0.000000863 0.000000792 45 1 0.000001312 0.000000249 0.000000583 46 1 -0.000002082 0.000000799 0.000000016 47 1 -0.000002012 0.000001892 0.000000806 48 1 -0.000001978 0.000001477 0.000000507 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003176 RMS 0.000001083 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000000315 RMS 0.000000083 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= -7.41D-11 DEPred=-7.16D-11 R= 1.04D+00 Trust test= 1.04D+00 RLast= 7.70D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 0 -1 0 0 -1 -1 -1 0 0 -1 0 0 -1 0 -1 0 ITU= 0 -1 0 -1 0 -1 -1 0 0 0 -1 0 0 -1 -1 0 -1 0 -1 -1 ITU= 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 -1 0 ITU= -1 0 -1 0 0 0 -1 0 0 -1 -1 0 0 0 -1 0 0 0 -1 0 ITU= 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 0 0 -1 -1 Eigenvalues --- 0.00104 0.00229 0.00289 0.00488 0.00585 Eigenvalues --- 0.00892 0.00922 0.01093 0.01291 0.01426 Eigenvalues --- 0.01565 0.01700 0.01728 0.01827 0.01877 Eigenvalues --- 0.01937 0.01968 0.02017 0.02083 0.02131 Eigenvalues --- 0.02161 0.02173 0.02227 0.02335 0.02363 Eigenvalues --- 0.02423 0.02605 0.02785 0.02799 0.02981 Eigenvalues --- 0.03185 0.03461 0.03522 0.04022 0.04347 Eigenvalues --- 0.04493 0.04671 0.04947 0.05178 0.05302 Eigenvalues --- 0.05519 0.05845 0.06288 0.06552 0.07052 Eigenvalues --- 0.07713 0.08038 0.08346 0.09520 0.09872 Eigenvalues --- 0.10257 0.11463 0.12533 0.13070 0.13346 Eigenvalues --- 0.13849 0.14217 0.14383 0.14696 0.15125 Eigenvalues --- 0.15238 0.15533 0.15557 0.15964 0.16169 Eigenvalues --- 0.16526 0.17651 0.17801 0.18229 0.19178 Eigenvalues --- 0.19764 0.20641 0.20912 0.21511 0.21722 Eigenvalues --- 0.21934 0.22234 0.22533 0.23053 0.23438 Eigenvalues --- 0.24457 0.24889 0.25499 0.26097 0.26482 Eigenvalues --- 0.27652 0.28171 0.28329 0.29243 0.30008 Eigenvalues --- 0.30910 0.31328 0.31722 0.32786 0.33096 Eigenvalues --- 0.33833 0.34034 0.34301 0.34580 0.34815 Eigenvalues --- 0.34951 0.35134 0.35303 0.35365 0.35523 Eigenvalues --- 0.35576 0.35638 0.35856 0.36327 0.36687 Eigenvalues --- 0.37066 0.37482 0.38039 0.38352 0.39269 Eigenvalues --- 0.40111 0.41106 0.42297 0.42397 0.44165 Eigenvalues --- 0.44834 0.45505 0.46037 0.46215 0.46834 Eigenvalues --- 0.47970 0.48272 0.49025 0.50395 0.50850 Eigenvalues --- 0.51677 0.52024 0.53233 0.53465 0.57470 Eigenvalues --- 0.60605 0.65162 1.23899 En-DIIS/RFO-DIIS IScMMF= 0 using points: 239 238 237 236 235 RFO step: Lambda=-4.40175573D-12. DidBck=T Rises=F RFO-DIIS coefs: 0.30237 0.10588 0.05187 0.39955 0.14034 Iteration 1 RMS(Cart)= 0.00000328 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27539 0.00000 0.00000 0.00000 0.00000 3.27539 R2 3.24657 0.00000 0.00000 0.00000 0.00000 3.24657 R3 2.55986 0.00000 0.00000 0.00000 0.00000 2.55986 R4 2.54146 0.00000 0.00000 0.00000 0.00000 2.54146 R5 2.65406 0.00000 0.00000 0.00000 0.00000 2.65406 R6 1.84110 0.00000 0.00000 0.00000 0.00000 1.84110 R7 2.55558 0.00000 0.00000 0.00000 0.00000 2.55558 R8 2.54013 0.00000 0.00000 0.00000 0.00000 2.54013 R9 2.73568 0.00000 0.00000 0.00000 0.00000 2.73568 R10 2.49454 0.00000 0.00000 0.00000 0.00000 2.49454 R11 2.56897 0.00000 0.00000 0.00000 0.00000 2.56897 R12 2.49730 0.00000 0.00000 0.00000 0.00000 2.49730 R13 2.46222 0.00000 0.00000 0.00000 0.00000 2.46222 R14 2.60716 0.00000 0.00000 0.00000 0.00000 2.60716 R15 2.19181 0.00000 0.00000 0.00000 0.00000 2.19181 R16 2.04249 0.00000 0.00000 0.00000 0.00000 2.04249 R17 2.04181 0.00000 0.00000 0.00000 0.00000 2.04181 R18 2.93579 0.00000 0.00000 0.00000 0.00000 2.93579 R19 2.06050 0.00000 0.00000 0.00000 0.00000 2.06050 R20 2.06040 0.00000 0.00000 0.00000 0.00000 2.06040 R21 2.95522 0.00000 0.00000 0.00000 0.00000 2.95522 R22 2.88413 0.00000 0.00000 0.00000 0.00000 2.88413 R23 2.90171 0.00000 0.00000 0.00000 0.00000 2.90171 R24 2.84683 0.00000 0.00000 0.00000 0.00000 2.84683 R25 2.06379 0.00000 0.00000 0.00000 0.00000 2.06379 R26 2.06364 0.00000 0.00000 0.00000 0.00000 2.06364 R27 2.06424 0.00000 0.00000 0.00000 0.00000 2.06424 R28 2.06410 0.00000 0.00000 0.00000 0.00000 2.06410 R29 2.58135 0.00000 0.00000 0.00000 0.00000 2.58135 R30 2.04049 0.00000 0.00000 0.00000 0.00000 2.04049 R31 2.78674 0.00000 0.00000 0.00000 0.00000 2.78674 R32 2.71258 0.00000 0.00000 0.00000 0.00000 2.71258 R33 2.64609 0.00000 0.00000 0.00000 0.00000 2.64609 R34 2.64535 0.00000 0.00000 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3.13797 0.00000 0.00000 0.00000 0.00000 3.13798 D90 0.00040 0.00000 0.00000 0.00000 0.00000 0.00040 D91 0.00603 0.00000 0.00000 0.00000 0.00000 0.00603 D92 -3.13154 0.00000 0.00000 0.00000 0.00000 -3.13155 D93 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D94 0.00317 0.00000 0.00000 0.00000 0.00000 0.00317 D95 -0.00401 0.00000 0.00000 0.00000 0.00000 -0.00401 D96 3.14074 0.00000 0.00000 0.00000 0.00000 3.14074 D97 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 D98 -3.13507 0.00000 0.00000 0.00000 0.00000 -3.13507 D99 3.13841 0.00000 0.00000 0.00000 0.00000 3.13841 D100 0.00335 0.00000 0.00000 0.00000 0.00000 0.00335 D101 -3.10965 0.00000 0.00000 0.00000 0.00000 -3.10965 D102 0.02720 0.00000 0.00000 0.00000 0.00000 0.02720 D103 0.00176 0.00000 0.00000 0.00000 0.00000 0.00176 D104 3.13861 0.00000 0.00000 0.00000 0.00000 3.13861 D105 -0.02215 0.00000 0.00000 0.00000 0.00000 -0.02215 D106 3.10871 0.00000 0.00000 0.00000 0.00000 3.10872 D107 -3.13280 0.00000 0.00000 0.00000 0.00000 -3.13280 D108 -0.00194 0.00000 0.00000 0.00000 0.00000 -0.00194 D109 3.13917 0.00000 0.00000 0.00000 0.00000 3.13917 D110 -0.00043 0.00000 0.00000 0.00000 0.00000 -0.00043 D111 0.00235 0.00000 0.00000 0.00000 0.00000 0.00235 D112 -3.13725 0.00000 0.00000 0.00000 0.00000 -3.13725 D113 -3.14043 0.00000 0.00000 0.00000 0.00000 -3.14042 D114 0.00062 0.00000 0.00000 0.00000 0.00000 0.00062 D115 -0.00083 0.00000 0.00000 0.00000 0.00000 -0.00083 D116 3.14022 0.00000 0.00000 0.00000 0.00000 3.14022 D117 0.00069 0.00000 0.00000 0.00000 0.00000 0.00069 D118 3.14116 0.00000 0.00000 0.00000 0.00000 3.14116 D119 -3.14035 0.00000 0.00000 0.00000 0.00000 -3.14035 D120 0.00012 0.00000 0.00000 0.00000 0.00000 0.00012 D121 3.13176 0.00000 0.00000 0.00000 0.00000 3.13176 D122 0.00072 0.00000 0.00000 0.00000 0.00000 0.00071 D123 -0.00873 0.00000 0.00000 0.00000 0.00000 -0.00873 D124 -3.13978 0.00000 0.00000 0.00000 0.00000 -3.13978 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000014 0.000006 NO RMS Displacement 0.000003 0.000004 YES Predicted change in Energy=-6.895539D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992900 7.927707 6.677252 2 9 0 -2.007028 10.812330 2.835645 3 9 0 2.412041 9.469453 -0.000105 4 8 0 1.072983 8.393439 4.471215 5 7 0 1.117245 11.169700 5.084438 6 7 0 2.151751 10.906559 5.914753 7 7 0 2.699654 12.550849 4.462372 8 7 0 -0.511389 7.358182 6.486224 9 7 0 3.789806 4.281876 11.978575 10 6 0 3.071502 11.759330 5.503191 11 6 0 1.464070 12.145309 4.227282 12 6 0 -0.104894 10.396146 5.145309 13 6 0 -0.064488 9.169025 4.193431 14 6 0 -1.365201 8.319446 4.372161 15 6 0 -1.373763 7.104242 3.433536 16 6 0 -1.499387 7.859311 5.800360 17 6 0 -2.209260 7.235675 8.040544 18 6 0 -0.890946 7.007106 7.765330 19 6 0 2.997861 4.744234 11.268421 20 6 0 0.109686 6.428975 8.681393 21 6 0 -0.108382 6.398463 10.064220 22 6 0 0.832840 5.843617 10.916356 23 6 0 2.017518 5.316165 10.389612 24 6 0 2.251278 5.348906 9.010523 25 6 0 1.300594 5.902581 8.167331 26 6 0 0.062455 9.652385 2.751353 27 6 0 1.187983 9.325463 1.997136 28 6 0 1.313261 9.799684 0.701567 29 6 0 0.352941 10.600266 0.105802 30 6 0 -0.775602 10.932573 0.846855 31 6 0 -0.899271 10.457741 2.141287 32 1 0 4.042575 11.816660 5.974294 33 1 0 0.794608 12.524701 3.468788 34 1 0 0.904675 7.946530 5.320417 35 1 0 -2.219801 8.957036 4.135844 36 1 0 -2.757774 7.022064 8.945765 37 1 0 -1.011550 6.825598 10.485839 38 1 0 0.658261 5.825468 11.985912 39 1 0 3.169989 4.940400 8.605419 40 1 0 1.475406 5.924243 7.098175 41 1 0 1.961295 8.705446 2.430149 42 1 0 0.485445 10.953800 -0.909429 43 1 0 -1.558931 11.555843 0.432540 44 1 0 -0.946222 11.045172 4.900696 45 1 0 -0.210297 10.061445 6.177613 46 1 0 -0.494586 6.482329 3.614660 47 1 0 -2.270368 6.502882 3.599943 48 1 0 -1.365044 7.426652 2.389963 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.904176 0.000000 3 F 8.727970 5.419683 0.000000 4 O 4.649183 4.244124 4.789946 0.000000 5 N 5.471825 3.865988 5.515425 2.843524 0.000000 6 N 5.993530 5.175445 6.092500 3.092461 1.352357 7 N 7.660568 5.274613 5.430601 4.464325 2.190560 8 N 2.553184 5.243549 7.421345 2.764462 4.375514 9 N 9.348862 12.642915 13.126231 8.980341 10.105139 10 C 7.268887 5.814127 5.997056 4.048243 2.083779 11 C 6.607201 3.970139 5.092117 3.780077 1.344178 12 C 4.096415 3.020906 5.802500 2.419221 1.447659 13 C 4.035571 2.884007 4.879466 1.404470 2.488592 14 C 2.848913 2.997882 5.891246 2.441317 3.846275 15 C 3.717713 3.808992 5.631734 2.953874 5.045647 16 C 1.733262 4.215158 7.178942 2.944317 4.279952 17 C 1.718012 6.318571 9.539298 4.985342 5.939761 18 C 2.539612 6.326702 8.790611 4.078005 5.342959 19 C 8.191614 11.531800 12.233174 7.951343 9.114000 20 C 3.986078 7.607039 9.482285 4.744750 6.035539 21 C 4.704315 8.679825 10.820080 6.054523 7.004648 22 C 6.078628 9.902063 11.610757 6.935352 7.903121 23 C 6.760625 10.171884 11.196055 6.737149 7.951053 24 C 6.292517 9.279617 9.909398 5.591322 7.112090 25 C 4.975496 7.966986 8.981363 4.462897 6.105767 26 C 5.265205 2.373886 3.622781 2.358821 2.976258 27 C 6.429384 3.622425 2.346918 2.646311 3.596894 28 C 7.599745 4.074808 1.344884 4.030571 4.596185 29 C 7.843544 3.614757 2.351563 4.944227 5.069046 30 C 6.923811 2.342254 3.608203 4.795879 4.647172 31 C 5.599941 1.354619 4.065349 3.685064 3.638043 32 H 8.069449 6.888940 6.622799 4.774533 3.125372 33 H 6.765487 3.343987 4.897331 4.260244 2.133177 34 H 4.127038 4.781727 5.735799 0.974268 3.238780 35 H 2.848852 2.275501 6.230778 3.357461 4.114802 36 H 2.453900 7.229336 10.618158 6.047889 6.865021 37 H 4.432350 8.683921 11.343102 6.555845 7.251078 38 H 6.777334 10.756391 12.649860 7.952178 8.740814 39 H 7.114986 9.724781 9.754068 5.780359 7.444142 40 H 4.914956 7.361379 7.989454 3.627643 5.630119 41 H 6.571668 4.511206 2.587085 2.247755 3.718900 42 H 8.877717 4.500891 2.596523 5.987653 6.030939 43 H 7.363156 2.555096 4.506531 5.765298 5.380630 44 H 4.130815 2.333230 6.146435 3.360555 2.075371 45 H 3.541943 3.867922 6.737307 2.709399 2.045881 46 H 4.208344 4.652231 5.517057 2.615970 5.170077 47 H 3.467277 4.384615 6.609526 3.938440 5.954733 48 H 4.613222 3.474708 4.914451 3.348173 5.237592 6 7 8 9 10 6 N 0.000000 7 N 2.261260 0.000000 8 N 4.473239 6.431995 0.000000 9 N 9.129052 11.227540 7.624294 0.000000 10 C 1.320054 1.359440 5.759649 9.917605 0.000000 11 C 2.203399 1.321513 5.649942 11.283846 2.088243 12 C 2.438240 3.602033 3.345521 9.962254 3.475031 13 C 3.300558 4.376019 2.955634 9.967361 4.273123 14 C 4.630518 5.868216 2.474326 10.036613 5.726811 15 C 5.748330 6.878718 3.182308 10.375254 6.761190 16 C 4.757060 6.436823 1.302951 8.885041 6.015936 17 C 6.083814 8.071668 2.305143 7.760271 7.401895 18 C 5.280945 7.384783 1.379648 6.862052 6.588012 19 C 8.206821 10.361200 6.482049 1.159858 9.080467 20 C 5.645625 7.873081 2.463316 5.387461 6.876481 21 C 6.530636 8.781663 3.726329 4.831209 7.723570 22 C 7.238021 9.493465 4.871029 3.508703 8.325241 23 C 7.162044 9.377533 5.079531 2.595296 8.154898 24 C 6.362484 8.529637 4.247541 3.509267 7.353073 25 C 5.553230 7.738446 2.868479 4.832023 6.673475 26 C 3.993145 4.275921 4.420625 11.308278 4.589792 27 C 4.333178 4.331934 5.187482 11.482002 4.665166 28 C 5.394955 4.861548 6.538542 12.796499 5.476058 29 C 6.088796 5.318980 7.208881 13.881529 6.153520 30 C 5.852663 5.269553 6.681959 13.747361 6.096327 31 C 4.873317 4.766634 5.351280 12.526013 5.363167 32 H 2.099296 2.151366 6.393644 9.637855 1.080837 33 H 3.231558 2.148742 6.124007 12.220141 3.147830 34 H 3.266527 5.015769 1.926265 8.129252 4.389303 35 H 5.106430 6.101078 3.316519 10.930734 6.141691 36 H 6.955557 8.969492 3.347919 7.718639 8.262775 37 H 6.896053 9.101302 4.065800 5.634874 8.114173 38 H 8.056486 10.295712 5.827852 3.491319 9.113732 39 H 6.623560 8.677845 4.887658 3.492278 7.492084 40 H 5.165404 7.235893 2.525474 5.645540 6.256176 41 H 4.125971 4.411601 4.937716 10.681005 4.472399 42 H 7.024832 6.025739 8.283588 14.884019 6.961196 43 H 6.651721 5.946859 7.440752 14.657098 6.869775 44 H 3.262662 3.968828 4.036939 10.875133 4.124939 45 H 2.522416 4.196069 2.737431 9.113474 3.756043 46 H 5.645116 6.910045 3.002212 9.651584 6.643062 47 H 6.656264 7.875456 3.486569 10.576391 7.732281 48 H 6.074681 6.861053 4.184827 11.331530 6.938820 11 12 13 14 15 11 C 0.000000 12 C 2.522696 0.000000 13 C 3.346027 1.553554 0.000000 14 C 4.760567 2.549277 1.563837 0.000000 15 C 5.839151 3.921330 2.560268 1.535517 0.000000 16 C 5.443017 2.968035 2.521212 1.506480 2.487522 17 C 7.220722 4.774863 4.810215 3.917145 4.684000 18 C 6.668209 4.355224 4.256218 3.668889 4.359700 19 C 10.329863 8.891777 8.888883 8.909369 9.277185 20 C 7.372240 5.318681 5.261179 4.931394 5.495144 21 C 8.340784 6.338545 6.491849 6.137532 6.787141 22 C 9.211595 7.410118 7.553890 7.334003 7.902586 23 C 9.215086 7.603522 7.587617 7.528094 7.942607 24 C 8.348065 6.779827 6.569662 6.589190 6.879311 25 C 7.383926 5.594652 5.322122 5.229819 5.568212 26 C 3.218316 2.512411 1.526217 2.538099 3.003520 27 C 3.605732 3.567756 2.533153 3.629265 3.682338 28 C 4.237377 4.702528 3.806446 4.778967 4.684993 29 C 4.539644 5.064376 4.351024 5.133807 5.126159 30 C 4.232511 4.383414 3.849073 4.427623 4.658845 31 C 3.575561 3.107889 2.562996 3.125092 3.625053 32 H 3.131892 4.461678 5.200904 6.636368 7.615711 33 H 1.080477 2.854921 3.538886 4.813006 5.838190 34 H 4.374655 2.655279 1.924543 2.488090 3.075882 35 H 4.872817 2.750071 2.166479 1.092112 2.154499 36 H 8.144672 5.732858 5.869234 4.953818 5.683917 37 H 8.578902 6.487842 6.781075 6.303468 7.067094 38 H 10.039226 8.262405 8.510258 8.263385 8.882990 39 H 8.601683 7.243092 6.914387 7.064444 7.216389 40 H 6.851556 5.129225 4.619245 4.608383 4.789545 41 H 3.912745 3.807847 2.725411 3.871174 3.833179 42 H 5.363133 6.108955 5.433878 6.185460 6.094022 43 H 4.887338 5.066489 4.698357 5.102197 5.371873 44 H 2.733732 1.090368 2.190344 2.807931 4.226853 45 H 3.309046 1.090315 2.180517 2.761888 4.198651 46 H 6.023370 4.220510 2.781779 2.169511 1.092032 47 H 6.795334 4.715393 3.510905 2.171532 1.092348 48 H 5.800461 4.242382 2.824856 2.173981 1.092277 16 17 18 19 20 16 C 0.000000 17 C 2.431310 0.000000 18 C 2.226558 1.365993 0.000000 19 C 7.734898 6.613665 5.702198 0.000000 20 C 3.596572 2.537511 1.474677 4.227602 0.000000 21 C 4.716935 3.034777 2.503547 3.719586 1.400248 22 C 5.972916 4.411631 3.775462 2.453550 2.420879 23 C 6.316443 5.202719 4.266767 1.435438 2.792164 24 C 5.538481 4.939347 3.764799 2.453797 2.421010 25 C 4.155868 3.756632 2.486851 3.720114 1.399861 26 C 3.866640 6.243133 5.748603 10.258996 6.749664 27 C 4.882219 7.240943 6.555058 10.498574 7.364214 28 C 6.137892 8.534804 7.909094 11.834435 8.745735 29 C 6.585737 8.991411 8.551399 12.879937 9.539371 30 C 5.874182 8.214110 7.955369 12.694236 9.079984 31 C 4.527780 6.848286 6.598243 11.451479 7.747382 32 H 6.812063 8.021237 7.118936 8.895978 7.198829 33 H 5.697763 7.609072 7.193415 11.234958 8.049735 34 H 2.453053 4.195354 3.175590 7.072120 3.772418 35 H 2.120050 4.267304 4.329117 9.790065 5.699090 36 H 3.489713 1.079779 2.208777 6.611397 2.940064 37 H 4.822890 2.753568 2.729224 4.584745 2.161136 38 H 6.859520 5.077134 4.648615 2.675366 3.403675 39 H 6.179925 5.875686 4.633381 2.675759 3.403980 40 H 3.778651 4.023018 2.686505 4.593609 2.150935 41 H 4.904140 7.143549 6.283614 9.740674 6.905710 42 H 7.650927 10.059220 9.629241 13.898596 10.611272 43 H 6.517774 8.773170 8.654884 13.585974 9.854574 44 H 3.356352 5.095702 4.951279 9.788030 6.059528 45 H 2.579432 3.930819 3.509005 8.030027 4.423363 46 H 2.771820 4.805839 4.202445 8.590589 5.102917 47 H 2.697433 4.501073 4.416728 9.468507 5.611706 48 H 3.440356 5.716489 5.412519 10.249748 6.538523 21 22 23 24 25 21 C 0.000000 22 C 1.385601 0.000000 23 C 2.407635 1.399689 0.000000 24 C 2.789237 2.426706 1.399143 0.000000 25 C 2.414395 2.789160 2.407571 1.386120 0.000000 26 C 8.005948 9.042537 8.998226 7.904941 6.702748 27 C 8.679039 9.581329 9.337893 8.132109 7.056919 28 C 10.062238 10.964633 10.698417 9.472489 8.421710 29 C 10.818412 11.820495 11.681151 10.510686 9.378408 30 C 10.293840 11.396465 11.419710 10.343347 9.121446 31 C 8.937343 10.064402 10.147824 9.122092 7.867788 32 H 7.957059 8.390687 8.114944 7.366090 6.877805 33 H 9.046872 10.005230 10.067587 9.182851 8.135404 34 H 5.091803 5.978456 5.818417 4.709339 3.526953 35 H 6.793381 8.061473 8.385728 7.534697 6.162448 36 H 2.942634 4.261980 5.272400 5.281501 4.281303 37 H 1.084398 2.133402 3.385691 3.873400 3.401978 38 H 2.146850 1.083862 2.157578 3.408482 3.872996 39 H 3.873211 3.408591 2.157019 1.083981 2.147638 40 H 3.395687 3.872712 3.390752 2.142444 1.083569 41 H 8.239222 9.026583 8.651210 7.392685 6.419333 42 H 11.896415 12.887352 12.720004 11.529894 10.419542 43 H 11.021429 12.176227 12.282827 11.252802 9.998162 44 H 6.996846 8.149196 8.469561 7.717651 6.493483 45 H 5.341679 6.429144 6.724714 6.024347 4.851589 46 H 6.461656 7.448810 7.319192 6.159525 4.928041 47 H 6.817034 7.974611 8.117503 7.145020 5.828649 48 H 7.844144 8.946288 8.938136 7.824745 6.542660 26 27 28 29 30 26 C 0.000000 27 C 1.393748 0.000000 28 C 2.405792 1.385308 0.000000 29 C 2.825208 2.428901 1.384949 0.000000 30 C 2.443018 2.785968 2.380735 1.390395 0.000000 31 C 1.394882 2.378962 2.720502 2.394065 1.384310 32 H 5.559927 5.492954 6.270486 7.037913 7.091338 33 H 3.049748 3.543392 3.918192 3.899769 3.446008 34 H 3.196774 3.609143 4.993485 5.876983 5.634940 35 H 2.758444 4.040148 4.998683 5.055733 4.099500 36 H 7.296781 8.316134 9.604962 10.031202 9.209421 37 H 8.304606 9.118407 10.487226 11.129022 10.480121 38 H 10.013858 10.597462 11.981646 12.807378 12.337629 39 H 8.132014 8.174750 9.462080 10.593079 10.567363 40 H 5.898333 6.137712 7.480770 8.486366 8.320422 41 H 2.146034 1.081634 2.145996 3.402900 3.867496 42 H 3.908187 3.404873 2.147690 1.083161 2.162227 43 H 3.410123 3.868862 3.377271 2.162207 1.083386 44 H 2.752628 3.992855 4.928406 4.987662 4.058993 45 H 3.461355 4.469144 5.690064 6.121638 5.430969 46 H 3.332394 3.678428 4.770667 5.476111 5.248275 47 H 4.010179 4.743010 5.666735 5.989936 5.425494 48 H 2.668753 3.205891 3.956675 4.270912 3.875578 31 32 33 34 35 31 C 0.000000 32 H 6.400034 0.000000 33 H 2.983925 4.162712 0.000000 34 H 4.434780 5.025124 4.939665 0.000000 35 H 2.823857 7.125637 4.718035 3.490944 0.000000 36 H 7.845944 8.835300 8.537898 5.235582 5.212377 37 H 9.101463 8.414804 9.218514 5.622277 6.806273 38 H 10.990928 9.137150 10.836960 6.999174 8.928244 39 H 9.422576 7.413985 9.463035 4.995969 8.072194 40 H 7.124776 6.524879 7.563199 2.752418 5.623860 41 H 3.367019 5.154837 4.126335 3.169551 4.522639 42 H 3.386795 7.796367 4.661770 6.930398 6.063019 43 H 2.135602 7.883903 3.961898 6.556511 4.572199 44 H 2.821634 5.160997 2.696267 3.633671 2.562678 45 H 4.113838 4.605327 3.796735 2.539845 3.070285 46 H 4.258932 7.389776 6.180094 2.647909 3.061401 47 H 4.432663 8.586444 6.758224 3.889094 2.512493 48 H 3.076733 7.833386 5.640751 3.742922 2.474022 36 37 38 39 40 36 H 0.000000 37 H 2.336605 0.000000 38 H 4.726905 2.457386 0.000000 39 H 6.291862 4.957340 4.303469 0.000000 40 H 4.747484 4.298099 4.956556 2.472113 0.000000 41 H 8.219285 8.790096 10.065028 7.332836 5.455425 42 H 11.095128 12.212092 13.878742 11.571521 9.507797 43 H 9.719433 11.124013 13.085623 11.529212 9.238658 44 H 5.985792 7.000207 8.945387 8.242354 6.075945 45 H 4.836335 5.447341 7.241148 6.598915 4.561301 46 H 5.816701 6.899144 8.475752 6.380778 4.040693 47 H 5.393044 7.007448 8.908436 7.556032 5.157836 48 H 6.714308 8.125850 9.936790 8.085782 5.700233 41 42 43 44 45 41 H 0.000000 42 H 4.287891 0.000000 43 H 4.950474 2.518494 0.000000 44 H 4.475665 5.984611 4.538790 0.000000 45 H 4.538506 7.176804 6.087520 1.771954 0.000000 46 H 3.518050 6.435985 6.082702 4.762080 4.411306 47 H 4.911892 6.909387 6.005914 4.906906 4.853004 48 H 3.563911 5.172144 4.573764 4.424125 4.756246 46 47 48 46 H 0.000000 47 H 1.775962 0.000000 48 H 1.774634 1.771162 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2319119 0.0729732 0.0655470 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.4771422012 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4346859778 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-13308.chk" B after Tr= 0.000002 0.000001 -0.000001 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 6.00D-15 for 916. Iteration 1 A*A^-1 deviation from orthogonality is 3.12D-15 for 3634 726. Iteration 1 A^-1*A deviation from unit magnitude is 6.22D-15 for 916. Iteration 1 A^-1*A deviation from orthogonality is 2.70D-15 for 3634 726. Error on total polarization charges = 0.01037 SCF Done: E(RwB97XD) = -1794.99735037 A.U. after 2 cycles NFock= 2 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 0.000000082 0.000001867 0.000001289 2 9 0.000000382 0.000001909 0.000001287 3 9 -0.000001573 -0.000000617 -0.000000723 4 8 -0.000000357 -0.000000396 -0.000000367 5 7 0.000001452 -0.000000401 0.000000069 6 7 0.000001758 -0.000001044 -0.000000441 7 7 0.000002318 -0.000001400 -0.000000323 8 7 -0.000000182 0.000000411 0.000000239 9 7 0.000000081 -0.000003217 -0.000001755 10 6 0.000001929 -0.000001752 -0.000000700 11 6 0.000001821 -0.000000661 0.000000141 12 6 0.000000877 0.000000252 0.000000428 13 6 -0.000000185 0.000000659 0.000000092 14 6 -0.000000637 0.000001220 0.000000564 15 6 -0.000001621 0.000001421 0.000000496 16 6 -0.000000320 0.000001107 0.000000666 17 6 0.000000070 0.000001251 0.000000727 18 6 -0.000000082 0.000000452 0.000000238 19 6 -0.000000464 -0.000002248 -0.000002024 20 6 -0.000000002 -0.000000357 -0.000000180 21 6 0.000000455 -0.000000322 0.000000001 22 6 0.000000574 -0.000001142 -0.000000616 23 6 0.000000099 -0.000001848 -0.000000905 24 6 -0.000000599 -0.000001692 -0.000001099 25 6 -0.000000516 -0.000001075 -0.000000840 26 6 -0.000000261 0.000000466 0.000000340 27 6 -0.000000893 -0.000000083 -0.000000256 28 6 -0.000001149 0.000000108 -0.000000150 29 6 -0.000000725 0.000000758 0.000000277 30 6 -0.000000330 0.000001362 0.000000772 31 6 -0.000000125 0.000001277 0.000000732 32 1 0.000002312 -0.000002378 -0.000001000 33 1 0.000001745 -0.000000026 0.000000397 34 1 -0.000000441 -0.000000366 -0.000000277 35 1 -0.000000244 0.000001779 0.000001111 36 1 0.000000462 0.000001467 0.000000996 37 1 0.000000929 0.000000117 0.000000274 38 1 0.000000847 -0.000001134 -0.000000550 39 1 -0.000001045 -0.000002215 -0.000001665 40 1 -0.000001007 -0.000000936 -0.000000794 41 1 -0.000001046 -0.000000635 -0.000000608 42 1 -0.000001025 0.000000809 0.000000316 43 1 -0.000000086 0.000001913 0.000001199 44 1 0.000001412 0.000000867 0.000000857 45 1 0.000001303 0.000000290 0.000000419 46 1 -0.000002038 0.000000769 0.000000057 47 1 -0.000002024 0.000001922 0.000000755 48 1 -0.000001928 0.000001493 0.000000538 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003217 RMS 0.000001082 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000000332 RMS 0.000000062 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= 4.64D-11 DEPred=-6.90D-12 R=-6.73D+00 Trust test=-6.73D+00 RLast= 1.92D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 0 -1 0 0 -1 -1 -1 0 0 -1 0 0 -1 0 -1 ITU= 0 0 -1 0 -1 0 -1 -1 0 0 0 -1 0 0 -1 -1 0 -1 0 -1 ITU= -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 -1 ITU= 0 -1 0 -1 0 0 0 -1 0 0 -1 -1 0 0 0 -1 0 0 0 -1 ITU= 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 0 0 -1 Eigenvalues --- 0.00092 0.00210 0.00285 0.00520 0.00643 Eigenvalues --- 0.00756 0.00808 0.01063 0.01170 0.01326 Eigenvalues --- 0.01516 0.01614 0.01696 0.01778 0.01813 Eigenvalues --- 0.01862 0.01941 0.02050 0.02063 0.02110 Eigenvalues --- 0.02167 0.02285 0.02291 0.02307 0.02417 Eigenvalues --- 0.02511 0.02614 0.02824 0.02938 0.03190 Eigenvalues --- 0.03363 0.03424 0.03773 0.04189 0.04266 Eigenvalues --- 0.04723 0.04765 0.04794 0.05317 0.05412 Eigenvalues --- 0.05694 0.05940 0.06077 0.06338 0.07039 Eigenvalues --- 0.07871 0.08197 0.08535 0.08924 0.09437 Eigenvalues --- 0.10221 0.11479 0.12639 0.13233 0.13412 Eigenvalues --- 0.13682 0.14137 0.14611 0.14681 0.14938 Eigenvalues --- 0.15215 0.15338 0.15634 0.15926 0.16317 Eigenvalues --- 0.16383 0.17374 0.17827 0.18299 0.19305 Eigenvalues --- 0.19767 0.20218 0.20821 0.21424 0.21641 Eigenvalues --- 0.21729 0.21841 0.22121 0.22783 0.23486 Eigenvalues --- 0.23864 0.24487 0.24997 0.25892 0.26200 Eigenvalues --- 0.27065 0.27894 0.28584 0.28831 0.29695 Eigenvalues --- 0.29832 0.30626 0.31818 0.32663 0.33243 Eigenvalues --- 0.33549 0.33757 0.34225 0.34505 0.34576 Eigenvalues --- 0.35029 0.35112 0.35238 0.35412 0.35544 Eigenvalues --- 0.35599 0.35711 0.35794 0.36005 0.36338 Eigenvalues --- 0.36845 0.37003 0.37938 0.38450 0.38810 Eigenvalues --- 0.39019 0.40419 0.41732 0.42469 0.42876 Eigenvalues --- 0.44212 0.45394 0.46109 0.46370 0.47329 Eigenvalues --- 0.48023 0.48370 0.49092 0.50157 0.50846 Eigenvalues --- 0.51272 0.52450 0.54566 0.55127 0.57818 Eigenvalues --- 0.61732 0.64718 1.24612 En-DIIS/RFO-DIIS IScMMF= 0 using points: 240 239 238 237 236 RFO step: Lambda=-1.90685537D-12. DidBck=T Rises=F RFO-DIIS coefs: 0.28738 0.19865 0.04915 0.05322 0.41161 Iteration 1 RMS(Cart)= 0.00000455 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27539 0.00000 0.00000 0.00000 0.00000 3.27539 R2 3.24657 0.00000 0.00000 0.00000 0.00000 3.24657 R3 2.55986 0.00000 0.00000 0.00000 0.00000 2.55986 R4 2.54146 0.00000 0.00000 0.00000 0.00000 2.54146 R5 2.65406 0.00000 0.00000 0.00000 0.00000 2.65406 R6 1.84110 0.00000 0.00000 0.00000 0.00000 1.84110 R7 2.55558 0.00000 0.00000 0.00000 0.00000 2.55558 R8 2.54013 0.00000 0.00000 0.00000 0.00000 2.54013 R9 2.73568 0.00000 0.00000 0.00000 0.00000 2.73568 R10 2.49454 0.00000 0.00000 0.00000 0.00000 2.49454 R11 2.56897 0.00000 0.00000 0.00000 0.00000 2.56897 R12 2.49730 0.00000 0.00000 0.00000 0.00000 2.49730 R13 2.46222 0.00000 0.00000 0.00000 0.00000 2.46222 R14 2.60716 0.00000 0.00000 0.00000 0.00000 2.60716 R15 2.19181 0.00000 0.00000 0.00000 0.00000 2.19182 R16 2.04249 0.00000 0.00000 0.00000 0.00000 2.04249 R17 2.04181 0.00000 0.00000 0.00000 0.00000 2.04181 R18 2.93579 0.00000 0.00000 0.00000 0.00000 2.93579 R19 2.06050 0.00000 0.00000 0.00000 0.00000 2.06050 R20 2.06040 0.00000 0.00000 0.00000 0.00000 2.06040 R21 2.95522 0.00000 0.00000 0.00000 0.00000 2.95522 R22 2.88413 0.00000 0.00000 0.00000 0.00000 2.88413 R23 2.90171 0.00000 0.00000 0.00000 0.00000 2.90171 R24 2.84683 0.00000 0.00000 0.00000 0.00000 2.84683 R25 2.06379 0.00000 0.00000 0.00000 0.00000 2.06379 R26 2.06364 0.00000 0.00000 0.00000 0.00000 2.06364 R27 2.06424 0.00000 0.00000 0.00000 0.00000 2.06424 R28 2.06410 0.00000 0.00000 0.00000 0.00000 2.06410 R29 2.58135 0.00000 0.00000 0.00000 0.00000 2.58135 R30 2.04049 0.00000 0.00000 0.00000 0.00000 2.04049 R31 2.78674 0.00000 0.00000 0.00000 0.00000 2.78674 R32 2.71258 0.00000 0.00000 0.00000 0.00000 2.71258 R33 2.64609 0.00000 0.00000 0.00000 0.00000 2.64609 R34 2.64535 0.00000 0.00000 0.00000 0.00000 2.64535 R35 2.61841 0.00000 0.00000 0.00000 0.00000 2.61841 R36 2.04922 0.00000 0.00000 0.00000 0.00000 2.04922 R37 2.64503 0.00000 0.00000 0.00000 0.00000 2.64503 R38 2.04820 0.00000 0.00000 0.00000 0.00000 2.04820 R39 2.64400 0.00000 0.00000 0.00000 0.00000 2.64400 R40 2.61939 0.00000 0.00000 0.00000 0.00000 2.61939 R41 2.04843 0.00000 0.00000 0.00000 0.00000 2.04843 R42 2.04765 0.00000 0.00000 0.00000 0.00000 2.04765 R43 2.63380 0.00000 0.00000 0.00000 0.00000 2.63380 R44 2.63594 0.00000 0.00000 0.00000 0.00000 2.63594 R45 2.61785 0.00000 0.00000 0.00000 0.00000 2.61785 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61717 0.00000 0.00000 0.00000 0.00000 2.61717 R48 2.62746 0.00000 0.00000 0.00000 0.00000 2.62747 R49 2.04688 0.00000 0.00000 0.00000 0.00000 2.04688 R50 2.61597 0.00000 0.00000 0.00000 0.00000 2.61597 R51 2.04730 0.00000 0.00000 0.00000 0.00000 2.04730 A1 1.56332 0.00000 0.00000 0.00000 0.00000 1.56332 A2 1.86064 0.00000 0.00000 0.00000 0.00000 1.86064 A3 1.91280 0.00000 0.00000 0.00000 0.00000 1.91280 A4 2.11298 0.00000 0.00000 0.00000 0.00000 2.11298 A5 2.25553 0.00000 0.00000 0.00000 0.00000 2.25553 A6 1.78838 0.00000 0.00000 0.00000 0.00000 1.78838 A7 1.78572 0.00000 0.00000 0.00000 0.00000 1.78572 A8 1.95767 0.00000 0.00000 0.00000 0.00000 1.95767 A9 2.00893 0.00000 0.00000 0.00000 0.00000 2.00894 A10 2.12277 0.00000 0.00000 0.00000 0.00000 2.12277 A11 2.15146 0.00000 0.00000 0.00000 0.00000 2.15146 A12 1.92894 0.00000 0.00000 0.00000 0.00000 1.92894 A13 2.14437 0.00000 0.00000 0.00000 0.00000 2.14437 A14 2.20985 0.00000 0.00000 0.00000 0.00000 2.20985 A15 1.95449 0.00000 0.00000 0.00000 0.00000 1.95449 A16 1.90065 0.00000 0.00000 0.00000 0.00000 1.90065 A17 1.86028 0.00000 0.00000 0.00000 0.00000 1.86028 A18 1.93134 0.00000 0.00000 0.00000 0.00000 1.93134 A19 1.91787 0.00000 0.00000 0.00000 0.00000 1.91787 A20 1.89709 0.00000 0.00000 0.00000 0.00000 1.89709 A21 1.91354 0.00000 0.00000 0.00000 0.00000 1.91354 A22 1.92945 0.00000 0.00000 0.00000 0.00000 1.92945 A23 1.86964 0.00000 0.00000 0.00000 0.00000 1.86964 A24 1.91501 0.00000 0.00000 0.00000 0.00000 1.91501 A25 1.90809 0.00000 0.00000 0.00000 0.00000 1.90809 A26 1.92754 0.00000 0.00000 0.00000 0.00000 1.92754 A27 1.94412 0.00000 0.00000 0.00000 0.00000 1.94412 A28 1.92663 0.00000 0.00000 0.00000 0.00000 1.92663 A29 1.88490 0.00000 0.00000 0.00000 0.00000 1.88490 A30 1.91484 0.00000 0.00000 0.00000 0.00000 1.91484 A31 1.90222 0.00000 0.00000 0.00000 0.00000 1.90223 A32 1.88995 0.00000 0.00000 0.00000 0.00000 1.88995 A33 1.92285 0.00000 0.00000 0.00000 0.00000 1.92285 A34 1.92531 0.00000 0.00000 0.00000 0.00000 1.92531 A35 1.92877 0.00000 0.00000 0.00000 0.00000 1.92877 A36 1.89867 0.00000 0.00000 0.00000 0.00000 1.89867 A37 1.89667 0.00000 0.00000 0.00000 0.00000 1.89667 A38 1.89083 0.00000 0.00000 0.00000 0.00000 1.89083 A39 1.98477 0.00000 0.00000 0.00000 0.00000 1.98477 A40 2.14639 0.00000 0.00000 0.00000 0.00000 2.14639 A41 2.15193 0.00000 0.00000 0.00000 0.00000 2.15193 A42 1.92595 0.00000 0.00000 0.00000 0.00000 1.92595 A43 2.10973 0.00000 0.00000 0.00000 0.00000 2.10973 A44 2.24729 0.00000 0.00000 0.00000 0.00000 2.24729 A45 1.99295 0.00000 0.00000 0.00000 0.00000 1.99295 A46 2.08175 0.00000 0.00000 0.00000 0.00000 2.08175 A47 2.20844 0.00000 0.00000 0.00000 0.00000 2.20844 A48 2.11336 0.00000 0.00000 0.00000 0.00000 2.11336 A49 2.09043 0.00000 0.00000 0.00000 0.00000 2.09043 A50 2.07939 0.00000 0.00000 0.00000 0.00000 2.07939 A51 2.10631 0.00000 0.00000 0.00000 0.00000 2.10631 A52 2.10029 0.00000 0.00000 0.00000 0.00000 2.10029 A53 2.07645 0.00000 0.00000 0.00000 0.00000 2.07645 A54 2.08794 0.00000 0.00000 0.00000 0.00000 2.08794 A55 2.09922 0.00000 0.00000 0.00000 0.00000 2.09922 A56 2.09599 0.00000 0.00000 0.00000 0.00000 2.09599 A57 2.09185 0.00000 0.00000 0.00000 0.00000 2.09185 A58 2.09286 0.00000 0.00000 0.00000 0.00000 2.09286 A59 2.09847 0.00000 0.00000 0.00000 0.00000 2.09847 A60 2.08788 0.00000 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-3.13280 D108 -0.00194 0.00000 0.00000 0.00000 0.00000 -0.00194 D109 3.13917 0.00000 0.00000 0.00000 0.00000 3.13917 D110 -0.00043 0.00000 0.00000 0.00000 0.00000 -0.00043 D111 0.00235 0.00000 0.00000 0.00000 0.00000 0.00235 D112 -3.13725 0.00000 0.00000 0.00000 0.00000 -3.13725 D113 -3.14042 0.00000 0.00000 0.00000 0.00000 -3.14042 D114 0.00062 0.00000 0.00000 0.00000 0.00000 0.00062 D115 -0.00083 0.00000 0.00000 0.00000 0.00000 -0.00083 D116 3.14022 0.00000 0.00000 0.00000 0.00000 3.14022 D117 0.00069 0.00000 0.00000 0.00000 0.00000 0.00069 D118 3.14116 0.00000 0.00000 0.00000 0.00000 3.14116 D119 -3.14035 0.00000 0.00000 0.00000 0.00000 -3.14036 D120 0.00012 0.00000 0.00000 0.00000 0.00000 0.00012 D121 3.13176 0.00000 0.00000 0.00000 0.00000 3.13176 D122 0.00071 0.00000 0.00000 0.00000 0.00000 0.00072 D123 -0.00873 0.00000 0.00000 0.00000 0.00000 -0.00873 D124 -3.13978 0.00000 0.00000 0.00000 0.00000 -3.13978 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000022 0.000006 NO RMS Displacement 0.000005 0.000004 NO Predicted change in Energy=-2.807808D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992901 7.927699 6.677248 2 9 0 -2.007028 10.812331 2.835648 3 9 0 2.412037 9.469453 -0.000107 4 8 0 1.072983 8.393439 4.471213 5 7 0 1.117249 11.169700 5.084437 6 7 0 2.151755 10.906556 5.914751 7 7 0 2.699660 12.550845 4.462370 8 7 0 -0.511387 7.358183 6.486226 9 7 0 3.789808 4.281886 11.978582 10 6 0 3.071506 11.759325 5.503188 11 6 0 1.464075 12.145306 4.227280 12 6 0 -0.104892 10.396146 5.145309 13 6 0 -0.064487 9.169025 4.193430 14 6 0 -1.365201 8.319446 4.372161 15 6 0 -1.373765 7.104243 3.433535 16 6 0 -1.499386 7.859309 5.800359 17 6 0 -2.209262 7.235667 8.040541 18 6 0 -0.890947 7.007103 7.765329 19 6 0 2.997862 4.744241 11.268426 20 6 0 0.109685 6.428974 8.681394 21 6 0 -0.108386 6.398460 10.064220 22 6 0 0.832837 5.843615 10.916358 23 6 0 2.017519 5.316168 10.389615 24 6 0 2.251279 5.348910 9.010526 25 6 0 1.300595 5.902583 8.167333 26 6 0 0.062454 9.652386 2.751353 27 6 0 1.187981 9.325463 1.997135 28 6 0 1.313258 9.799686 0.701566 29 6 0 0.352938 10.600269 0.105803 30 6 0 -0.775604 10.932576 0.846857 31 6 0 -0.899272 10.457743 2.141289 32 1 0 4.042579 11.816655 5.974291 33 1 0 0.794613 12.524699 3.468787 34 1 0 0.904677 7.946530 5.320415 35 1 0 -2.219801 8.957038 4.135845 36 1 0 -2.757778 7.022053 8.945759 37 1 0 -1.011556 6.825591 10.485839 38 1 0 0.658257 5.825465 11.985913 39 1 0 3.169992 4.940408 8.605423 40 1 0 1.475407 5.924246 7.098178 41 1 0 1.961294 8.705446 2.430145 42 1 0 0.485441 10.953805 -0.909428 43 1 0 -1.558933 11.555847 0.432543 44 1 0 -0.946218 11.045174 4.900698 45 1 0 -0.210293 10.061444 6.177613 46 1 0 -0.494587 6.482331 3.614656 47 1 0 -2.270368 6.502883 3.599945 48 1 0 -1.365050 7.426655 2.389962 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.904176 0.000000 3 F 8.727969 5.419683 0.000000 4 O 4.649185 4.244124 4.789945 0.000000 5 N 5.471832 3.865989 5.515424 2.843524 0.000000 6 N 5.993536 5.175445 6.092500 3.092460 1.352357 7 N 7.660575 5.274615 5.430599 4.464323 2.190560 8 N 2.553184 5.243548 7.421347 2.764464 4.375514 9 N 9.348862 12.642913 13.126237 8.980345 10.105136 10 C 7.268894 5.814127 5.997055 4.048241 2.083779 11 C 6.607208 3.970141 5.092114 3.780075 1.344178 12 C 4.096421 3.020905 5.802499 2.419221 1.447659 13 C 4.035574 2.884006 4.879466 1.404470 2.488592 14 C 2.848912 2.997881 5.891245 2.441317 3.846276 15 C 3.717709 3.808990 5.631732 2.953875 5.045648 16 C 1.733262 4.215157 7.178942 2.944318 4.279954 17 C 1.718012 6.318570 9.539299 4.985346 5.939767 18 C 2.539612 6.326702 8.790613 4.078009 5.342962 19 C 8.191615 11.531799 12.233179 7.951346 9.113997 20 C 3.986078 7.607039 9.482289 4.744754 6.035541 21 C 4.704315 8.679825 10.820084 6.054528 7.004652 22 C 6.078629 9.902062 11.610761 6.935356 7.903124 23 C 6.760626 10.171883 11.196059 6.737152 7.951052 24 C 6.292517 9.279616 9.909402 5.591324 7.112088 25 C 4.975495 7.966986 8.981367 4.462900 6.105766 26 C 5.265206 2.373886 3.622780 2.358821 2.976258 27 C 6.429385 3.622425 2.346917 2.646310 3.596894 28 C 7.599745 4.074808 1.344884 4.030570 4.596185 29 C 7.843543 3.614757 2.351563 4.944226 5.069045 30 C 6.923811 2.342254 3.608204 4.795879 4.647172 31 C 5.599941 1.354619 4.065349 3.685063 3.638043 32 H 8.069456 6.888940 6.622799 4.774532 3.125372 33 H 6.765494 3.343989 4.897327 4.260242 2.133177 34 H 4.127041 4.781727 5.735799 0.974268 3.238780 35 H 2.848851 2.275500 6.230778 3.357461 4.114802 36 H 2.453899 7.229336 10.618159 6.047893 6.865029 37 H 4.432351 8.683921 11.343106 6.555850 7.251085 38 H 6.777335 10.756390 12.649865 7.952183 8.740817 39 H 7.114985 9.724779 9.754071 5.780360 7.444137 40 H 4.914955 7.361379 7.989457 3.627644 5.630116 41 H 6.571668 4.511206 2.587084 2.247755 3.718901 42 H 8.877716 4.500890 2.596523 5.987652 6.030938 43 H 7.363156 2.555096 4.506531 5.765298 5.380629 44 H 4.130822 2.333230 6.146435 3.360556 2.075371 45 H 3.541951 3.867922 6.737306 2.709399 2.045881 46 H 4.208341 4.652229 5.517053 2.615970 5.170077 47 H 3.467268 4.384615 6.609526 3.938440 5.954733 48 H 4.613217 3.474705 4.914452 3.348176 5.237593 6 7 8 9 10 6 N 0.000000 7 N 2.261260 0.000000 8 N 4.473238 6.431995 0.000000 9 N 9.129048 11.227535 7.624294 0.000000 10 C 1.320054 1.359439 5.759648 9.917600 0.000000 11 C 2.203398 1.321514 5.649941 11.283842 2.088243 12 C 2.438240 3.602033 3.345522 9.962252 3.475031 13 C 3.300558 4.376019 2.955635 9.967362 4.273122 14 C 4.630518 5.868216 2.474327 10.036615 5.726810 15 C 5.748330 6.878718 3.182311 10.375260 6.761190 16 C 4.757061 6.436825 1.302951 8.885042 6.015937 17 C 6.083821 8.071675 2.305143 7.760272 7.401902 18 C 5.280948 7.384787 1.379648 6.862053 6.588015 19 C 8.206818 10.361197 6.482049 1.159859 9.080463 20 C 5.645627 7.873083 2.463316 5.387461 6.876483 21 C 6.530640 8.781668 3.726329 4.831208 7.723575 22 C 7.238023 9.493467 4.871029 3.508702 8.325243 23 C 7.162043 9.377532 5.079531 2.595297 8.154896 24 C 6.362481 8.529633 4.247540 3.509268 7.353069 25 C 5.553228 7.738444 2.868479 4.832024 6.673472 26 C 3.993145 4.275920 4.420626 11.308280 4.589791 27 C 4.333178 4.331933 5.187483 11.482006 4.665165 28 C 5.394955 4.861546 6.538543 12.796503 5.476056 29 C 6.088796 5.318978 7.208882 13.881532 6.153518 30 C 5.852663 5.269553 6.681959 13.747362 6.096326 31 C 4.873317 4.766634 5.351281 12.526013 5.363167 32 H 2.099296 2.151366 6.393642 9.637849 1.080837 33 H 3.231557 2.148742 6.124007 12.220138 3.147829 34 H 3.266526 5.015768 1.926267 8.129254 4.389301 35 H 5.106429 6.101078 3.316519 10.930734 6.141691 36 H 6.955566 8.969502 3.347919 7.718640 8.262785 37 H 6.896061 9.101309 4.065800 5.634874 8.114181 38 H 8.056490 10.295716 5.827852 3.491317 9.113737 39 H 6.623552 8.677837 4.887657 3.492281 7.492076 40 H 5.165400 7.235889 2.525473 5.645541 6.256171 41 H 4.125972 4.411600 4.937718 10.681011 4.472398 42 H 7.024831 6.025737 8.283589 14.884023 6.961195 43 H 6.651720 5.946859 7.440753 14.657098 6.869775 44 H 3.262661 3.968829 4.036939 10.875130 4.124939 45 H 2.522415 4.196070 2.737430 9.113470 3.756043 46 H 5.645116 6.910043 3.002218 9.651593 6.643060 47 H 6.656263 7.875456 3.486570 10.576394 7.732280 48 H 6.074682 6.861054 4.184830 11.331538 6.938821 11 12 13 14 15 11 C 0.000000 12 C 2.522696 0.000000 13 C 3.346027 1.553554 0.000000 14 C 4.760567 2.549278 1.563837 0.000000 15 C 5.839150 3.921330 2.560268 1.535516 0.000000 16 C 5.443018 2.968037 2.521213 1.506480 2.487522 17 C 7.220728 4.774868 4.810218 3.917145 4.683998 18 C 6.668212 4.355227 4.256220 3.668890 4.359701 19 C 10.329860 8.891775 8.888884 8.909370 9.277189 20 C 7.372242 5.318683 5.261182 4.931395 5.495147 21 C 8.340788 6.338548 6.491851 6.137533 6.787143 22 C 9.211598 7.410120 7.553893 7.334004 7.902589 23 C 9.215085 7.603521 7.587619 7.528095 7.942611 24 C 8.348062 6.779825 6.569663 6.589191 6.879315 25 C 7.383924 5.594651 5.322123 5.229820 5.568216 26 C 3.218315 2.512411 1.526217 2.538099 3.003519 27 C 3.605730 3.567756 2.533153 3.629264 3.682337 28 C 4.237374 4.702527 3.806446 4.778966 4.684992 29 C 4.539641 5.064375 4.351023 5.133806 5.126158 30 C 4.232509 4.383412 3.849072 4.427623 4.658844 31 C 3.575561 3.107889 2.562995 3.125091 3.625052 32 H 3.131892 4.461678 5.200904 6.636367 7.615711 33 H 1.080477 2.854921 3.538885 4.813007 5.838189 34 H 4.374654 2.655280 1.924544 2.488091 3.075884 35 H 4.872818 2.750071 2.166479 1.092112 2.154499 36 H 8.144680 5.732865 5.869237 4.953817 5.683913 37 H 8.578909 6.487847 6.781079 6.303469 7.067095 38 H 10.039229 8.262408 8.510261 8.263386 8.882993 39 H 8.601677 7.243088 6.914386 7.064445 7.216394 40 H 6.851552 5.129223 4.619245 4.608384 4.789550 41 H 3.912743 3.807848 2.725412 3.871174 3.833178 42 H 5.363130 6.108954 5.433877 6.185459 6.094021 43 H 4.887337 5.066488 4.698357 5.102196 5.371872 44 H 2.733733 1.090368 2.190345 2.807933 4.226854 45 H 3.309046 1.090315 2.180517 2.761888 4.198651 46 H 6.023367 4.220511 2.781779 2.169511 1.092032 47 H 6.795333 4.715394 3.510905 2.171532 1.092349 48 H 5.800461 4.242383 2.824857 2.173980 1.092277 16 17 18 19 20 16 C 0.000000 17 C 2.431310 0.000000 18 C 2.226558 1.365993 0.000000 19 C 7.734898 6.613666 5.702198 0.000000 20 C 3.596572 2.537511 1.474677 4.227603 0.000000 21 C 4.716935 3.034778 2.503547 3.719587 1.400248 22 C 5.972916 4.411632 3.775462 2.453550 2.420880 23 C 6.316443 5.202720 4.266768 1.435438 2.792165 24 C 5.538481 4.939347 3.764798 2.453797 2.421010 25 C 4.155868 3.756632 2.486851 3.720114 1.399861 26 C 3.866641 6.243135 5.748605 10.258998 6.749666 27 C 4.882220 7.240944 6.555060 10.498576 7.364217 28 C 6.137892 8.534804 7.909095 11.834438 8.745738 29 C 6.585738 8.991411 8.551400 12.879939 9.539373 30 C 5.874182 8.214110 7.955370 12.694236 9.079986 31 C 4.527780 6.848286 6.598244 11.451480 7.747383 32 H 6.812064 8.021244 7.118939 8.895973 7.198831 33 H 5.697765 7.609077 7.193418 11.234955 8.049737 34 H 2.453054 4.195358 3.175594 7.072122 3.772422 35 H 2.120050 4.267303 4.329117 9.790064 5.699089 36 H 3.489712 1.079779 2.208777 6.611399 2.940065 37 H 4.822890 2.753569 2.729224 4.584745 2.161136 38 H 6.859521 5.077135 4.648616 2.675366 3.403675 39 H 6.179924 5.875685 4.633380 2.675760 3.403979 40 H 3.778651 4.023016 2.686504 4.593609 2.150934 41 H 4.904141 7.143551 6.283617 9.740679 6.905714 42 H 7.650927 10.059220 9.629243 13.898599 10.611274 43 H 6.517774 8.773170 8.654884 13.585974 9.854575 44 H 3.356355 5.095708 4.951281 9.788028 6.059529 45 H 2.579434 3.930826 3.509007 8.030024 4.423363 46 H 2.771821 4.805839 4.202449 8.590596 5.102923 47 H 2.697430 4.501067 4.416726 9.468509 5.611706 48 H 3.440355 5.716486 5.412520 10.249754 6.538526 21 22 23 24 25 21 C 0.000000 22 C 1.385601 0.000000 23 C 2.407635 1.399689 0.000000 24 C 2.789237 2.426706 1.399143 0.000000 25 C 2.414394 2.789159 2.407571 1.386120 0.000000 26 C 8.005951 9.042540 8.998228 7.904942 6.702750 27 C 8.679043 9.581333 9.337896 8.132112 7.056921 28 C 10.062241 10.964637 10.698420 9.472492 8.421713 29 C 10.818415 11.820497 11.681153 10.510688 9.378410 30 C 10.293842 11.396467 11.419711 10.343348 9.121447 31 C 8.937344 10.064403 10.147824 9.122093 7.867789 32 H 7.957064 8.390689 8.114942 7.366084 6.877802 33 H 9.046876 10.005232 10.067586 9.182848 8.135403 34 H 5.091808 5.978460 5.818419 4.709340 3.526955 35 H 6.793381 8.061473 8.385728 7.534697 6.162448 36 H 2.942636 4.261982 5.272402 5.281502 4.281303 37 H 1.084398 2.133403 3.385691 3.873399 3.401977 38 H 2.146851 1.083862 2.157578 3.408482 3.872996 39 H 3.873211 3.408591 2.157019 1.083981 2.147638 40 H 3.395686 3.872711 3.390752 2.142444 1.083569 41 H 8.239227 9.026588 8.651215 7.392688 6.419337 42 H 11.896417 12.887355 12.720007 11.529897 10.419544 43 H 11.021430 12.176227 12.282828 11.252803 9.998163 44 H 6.996848 8.149197 8.469560 7.717649 6.493483 45 H 5.341681 6.429145 6.724712 6.024344 4.851587 46 H 6.461661 7.448816 7.319199 6.159532 4.928047 47 H 6.817032 7.974611 8.117505 7.145022 5.828651 48 H 7.844146 8.946292 8.938141 7.824751 6.542665 26 27 28 29 30 26 C 0.000000 27 C 1.393748 0.000000 28 C 2.405792 1.385308 0.000000 29 C 2.825208 2.428901 1.384949 0.000000 30 C 2.443018 2.785968 2.380735 1.390395 0.000000 31 C 1.394882 2.378963 2.720502 2.394065 1.384310 32 H 5.559927 5.492954 6.270486 7.037912 7.091338 33 H 3.049746 3.543389 3.918188 3.899765 3.446005 34 H 3.196774 3.609143 4.993485 5.876983 5.634939 35 H 2.758444 4.040148 4.998683 5.055733 4.099500 36 H 7.296783 8.316135 9.604963 10.031202 9.209421 37 H 8.304609 9.118411 10.487230 11.129024 10.480123 38 H 10.013861 10.597466 11.981650 12.807380 12.337630 39 H 8.132015 8.174751 9.462082 10.593081 10.567363 40 H 5.898335 6.137714 7.480773 8.486368 8.320423 41 H 2.146034 1.081634 2.145995 3.402900 3.867496 42 H 3.908187 3.404873 2.147690 1.083161 2.162226 43 H 3.410123 3.868862 3.377271 2.162207 1.083386 44 H 2.752628 3.992855 4.928405 4.987661 4.058991 45 H 3.461355 4.469143 5.690063 6.121637 5.430967 46 H 3.332392 3.678425 4.770664 5.476108 5.248273 47 H 4.010180 4.743010 5.666735 5.989937 5.425495 48 H 2.668754 3.205893 3.956676 4.270912 3.875578 31 32 33 34 35 31 C 0.000000 32 H 6.400035 0.000000 33 H 2.983924 4.162712 0.000000 34 H 4.434779 5.025122 4.939664 0.000000 35 H 2.823857 7.125636 4.718036 3.490944 0.000000 36 H 7.845944 8.835310 8.537906 5.235586 5.212376 37 H 9.101464 8.414812 9.218519 5.622282 6.806272 38 H 10.990929 9.137154 10.836964 6.999179 8.928243 39 H 9.422575 7.413976 9.463030 4.995968 8.072193 40 H 7.124777 6.524873 7.563197 2.752418 5.623860 41 H 3.367020 5.154837 4.126332 3.169551 4.522639 42 H 3.386795 7.796367 4.661766 6.930397 6.063019 43 H 2.135602 7.883903 3.961897 6.556511 4.572199 44 H 2.821633 5.160997 2.696267 3.633672 2.562679 45 H 4.113837 4.605326 3.796736 2.539845 3.070285 46 H 4.258930 7.389774 6.180091 2.647911 3.061401 47 H 4.432663 8.586443 6.758224 3.889093 2.512494 48 H 3.076733 7.833388 5.640750 3.742924 2.474021 36 37 38 39 40 36 H 0.000000 37 H 2.336608 0.000000 38 H 4.726908 2.457387 0.000000 39 H 6.291862 4.957340 4.303469 0.000000 40 H 4.747483 4.298098 4.956556 2.472113 0.000000 41 H 8.219287 8.790102 10.065033 7.332838 5.455427 42 H 11.095128 12.212094 13.878745 11.571523 9.507799 43 H 9.719432 11.124014 13.085624 11.529212 9.238660 44 H 5.985798 7.000211 8.945389 8.242351 6.075944 45 H 4.836343 5.447346 7.241150 6.598909 4.561297 46 H 5.816700 6.899147 8.475758 6.380785 4.040701 47 H 5.393036 7.007445 8.908435 7.556035 5.157838 48 H 6.714304 8.125851 9.936793 8.085789 5.700239 41 42 43 44 45 41 H 0.000000 42 H 4.287891 0.000000 43 H 4.950474 2.518493 0.000000 44 H 4.475666 5.984610 4.538789 0.000000 45 H 4.538506 7.176803 6.087519 1.771955 0.000000 46 H 3.518047 6.435982 6.082700 4.762081 4.411307 47 H 4.911892 6.909387 6.005915 4.906907 4.853004 48 H 3.563914 5.172144 4.573762 4.424126 4.756246 46 47 48 46 H 0.000000 47 H 1.775962 0.000000 48 H 1.774635 1.771162 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2319119 0.0729732 0.0655470 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.4769701533 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4345139331 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-13308.chk" B after Tr= 0.000005 -0.000002 0.000002 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 8.44D-15 for 3673. Iteration 1 A*A^-1 deviation from orthogonality is 3.38D-15 for 2953 902. Iteration 1 A^-1*A deviation from unit magnitude is 8.66D-15 for 3673. Iteration 1 A^-1*A deviation from orthogonality is 2.25D-15 for 2928 901. Error on total polarization charges = 0.01037 SCF Done: E(RwB97XD) = -1794.99735037 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 0.000000104 0.000001902 0.000001281 2 9 0.000000322 0.000001937 0.000001287 3 9 -0.000001616 -0.000000508 -0.000000682 4 8 -0.000000588 -0.000000480 -0.000000105 5 7 0.000001215 -0.000000708 -0.000000092 6 7 0.000001969 -0.000001111 -0.000000387 7 7 0.000001930 -0.000001624 -0.000000463 8 7 -0.000000300 0.000000367 -0.000000018 9 7 -0.000000202 -0.000003071 -0.000002145 10 6 0.000002111 -0.000001639 -0.000000390 11 6 0.000001992 -0.000000287 0.000000188 12 6 0.000001086 0.000000228 0.000000365 13 6 -0.000000077 0.000000545 0.000000367 14 6 -0.000000494 0.000001252 0.000000779 15 6 -0.000001790 0.000001407 0.000000535 16 6 -0.000000224 0.000001274 0.000000602 17 6 0.000000072 0.000001291 0.000000831 18 6 -0.000000075 0.000000387 0.000000288 19 6 -0.000000086 -0.000002523 -0.000001474 20 6 -0.000000128 -0.000000299 -0.000000177 21 6 0.000000635 -0.000000428 0.000000143 22 6 0.000000353 -0.000001018 -0.000000765 23 6 -0.000000041 -0.000001727 -0.000001075 24 6 -0.000000715 -0.000001654 -0.000001183 25 6 -0.000000319 -0.000001150 -0.000000906 26 6 -0.000000299 0.000000439 0.000000195 27 6 -0.000000836 -0.000000097 -0.000000262 28 6 -0.000001037 0.000000058 -0.000000161 29 6 -0.000000871 0.000000756 0.000000202 30 6 -0.000000282 0.000001318 0.000000694 31 6 -0.000000014 0.000001278 0.000000687 32 1 0.000002293 -0.000002424 -0.000001048 33 1 0.000001724 -0.000000003 0.000000368 34 1 -0.000000421 -0.000000225 -0.000000443 35 1 -0.000000253 0.000001728 0.000001097 36 1 0.000000503 0.000001478 0.000001079 37 1 0.000000887 0.000000172 0.000000345 38 1 0.000000851 -0.000001101 -0.000000485 39 1 -0.000000934 -0.000002286 -0.000001685 40 1 -0.000000963 -0.000000938 -0.000000820 41 1 -0.000001120 -0.000000546 -0.000000589 42 1 -0.000000982 0.000000809 0.000000311 43 1 -0.000000115 0.000001919 0.000001205 44 1 0.000001340 0.000000803 0.000000865 45 1 0.000001252 0.000000335 0.000000463 46 1 -0.000002019 0.000000801 0.000000020 47 1 -0.000001981 0.000001910 0.000000719 48 1 -0.000001856 0.000001454 0.000000441 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003071 RMS 0.000001084 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000000281 RMS 0.000000069 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= -1.86D-11 DEPred=-2.81D-12 R= 6.64D+00 Trust test= 6.64D+00 RLast= 1.83D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 0 -1 0 0 -1 -1 -1 0 0 -1 0 0 -1 0 ITU= -1 0 0 -1 0 -1 0 -1 -1 0 0 0 -1 0 0 -1 -1 0 -1 0 ITU= -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 ITU= -1 0 -1 0 -1 0 0 0 -1 0 0 -1 -1 0 0 0 -1 0 0 0 ITU= -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 0 0 Eigenvalues --- 0.00000 0.00002 0.00146 0.00227 0.00308 Eigenvalues --- 0.00658 0.00782 0.00880 0.00969 0.01146 Eigenvalues --- 0.01270 0.01418 0.01542 0.01646 0.01769 Eigenvalues --- 0.01824 0.01856 0.01941 0.01991 0.02059 Eigenvalues --- 0.02107 0.02156 0.02190 0.02254 0.02322 Eigenvalues --- 0.02349 0.02504 0.02671 0.02778 0.02887 Eigenvalues --- 0.03131 0.03522 0.03614 0.03946 0.04195 Eigenvalues --- 0.04447 0.04569 0.04636 0.04918 0.05189 Eigenvalues --- 0.05356 0.05622 0.05870 0.06584 0.06758 Eigenvalues --- 0.07084 0.07988 0.08231 0.08279 0.09540 Eigenvalues --- 0.09991 0.11042 0.11314 0.12661 0.12959 Eigenvalues --- 0.13137 0.13660 0.14037 0.14143 0.14855 Eigenvalues --- 0.15061 0.15135 0.15484 0.15697 0.15894 Eigenvalues --- 0.16500 0.16781 0.17211 0.17939 0.18373 Eigenvalues --- 0.19039 0.19698 0.20809 0.21064 0.21174 Eigenvalues --- 0.21541 0.21813 0.22011 0.22673 0.22856 Eigenvalues --- 0.23283 0.24298 0.25023 0.25167 0.26259 Eigenvalues --- 0.26949 0.27345 0.28323 0.28499 0.29479 Eigenvalues --- 0.29960 0.30848 0.30886 0.31297 0.32397 Eigenvalues --- 0.32655 0.33012 0.33557 0.33711 0.34387 Eigenvalues --- 0.34537 0.34668 0.34879 0.35107 0.35341 Eigenvalues --- 0.35486 0.35564 0.35639 0.35910 0.36086 Eigenvalues --- 0.36218 0.36518 0.36907 0.37447 0.38329 Eigenvalues --- 0.39181 0.39321 0.41595 0.41753 0.42372 Eigenvalues --- 0.42700 0.44212 0.45256 0.45379 0.46137 Eigenvalues --- 0.46772 0.47371 0.47703 0.48660 0.49402 Eigenvalues --- 0.51313 0.51805 0.53138 0.53361 0.56544 Eigenvalues --- 0.61381 0.63943 1.22758 Eigenvalue 1 is 2.48D-06 Eigenvector: D66 D68 D64 D75 D73 1 0.26064 0.25515 0.22045 -0.20493 -0.18834 D84 D76 D17 A85 D18 1 0.16096 -0.15799 -0.15575 -0.15059 -0.14822 Eigenvalue 2 is 2.00D-05 Eigenvector: D93 D91 D89 D5 D37 1 -0.26986 0.21914 0.21007 -0.19618 -0.18451 D38 D7 D14 D50 D6 1 -0.17523 -0.16952 -0.16374 0.15985 -0.15607 En-DIIS/RFO-DIIS IScMMF= 0 using points: 241 240 239 238 237 RFO step: Lambda=-3.02994743D-12. DidBck=T Rises=F RFO-DIIS coefs: 0.11992 0.12947 0.54437 0.13734 0.06889 Iteration 1 RMS(Cart)= 0.00001069 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27539 0.00000 0.00000 0.00000 0.00000 3.27539 R2 3.24657 0.00000 0.00000 0.00000 0.00000 3.24657 R3 2.55986 0.00000 0.00000 0.00000 0.00000 2.55986 R4 2.54146 0.00000 0.00000 0.00000 0.00000 2.54146 R5 2.65406 0.00000 0.00000 0.00000 0.00000 2.65406 R6 1.84110 0.00000 0.00000 0.00000 0.00000 1.84110 R7 2.55558 0.00000 0.00000 0.00000 0.00000 2.55558 R8 2.54013 0.00000 0.00000 0.00000 0.00000 2.54013 R9 2.73568 0.00000 0.00000 0.00000 0.00000 2.73568 R10 2.49454 0.00000 0.00000 0.00000 0.00000 2.49454 R11 2.56897 0.00000 0.00000 0.00000 0.00000 2.56897 R12 2.49730 0.00000 0.00000 0.00000 0.00000 2.49730 R13 2.46222 0.00000 0.00000 0.00000 0.00000 2.46222 R14 2.60716 0.00000 0.00000 0.00000 0.00000 2.60716 R15 2.19182 0.00000 0.00000 0.00000 0.00000 2.19181 R16 2.04249 0.00000 0.00000 0.00000 0.00000 2.04249 R17 2.04181 0.00000 0.00000 0.00000 0.00000 2.04181 R18 2.93579 0.00000 0.00000 0.00000 0.00000 2.93579 R19 2.06050 0.00000 0.00000 0.00000 0.00000 2.06050 R20 2.06040 0.00000 0.00000 0.00000 0.00000 2.06040 R21 2.95522 0.00000 0.00000 0.00000 0.00000 2.95522 R22 2.88413 0.00000 0.00000 0.00000 0.00000 2.88413 R23 2.90171 0.00000 0.00000 0.00000 0.00000 2.90171 R24 2.84683 0.00000 0.00000 0.00000 0.00000 2.84683 R25 2.06379 0.00000 0.00000 0.00000 0.00000 2.06379 R26 2.06364 0.00000 0.00000 0.00000 0.00000 2.06364 R27 2.06424 0.00000 0.00000 0.00000 0.00000 2.06424 R28 2.06410 0.00000 0.00000 0.00000 0.00000 2.06410 R29 2.58135 0.00000 0.00000 0.00000 0.00000 2.58135 R30 2.04049 0.00000 0.00000 0.00000 0.00000 2.04049 R31 2.78674 0.00000 0.00000 0.00000 0.00000 2.78674 R32 2.71258 0.00000 0.00000 0.00000 0.00000 2.71259 R33 2.64609 0.00000 0.00000 0.00000 0.00000 2.64609 R34 2.64535 0.00000 0.00000 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Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000042 0.000006 NO RMS Displacement 0.000011 0.000004 NO Predicted change in Energy=-7.490388D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992897 7.927703 6.677249 2 9 0 -2.007021 10.812346 2.835653 3 9 0 2.412017 9.469438 -0.000126 4 8 0 1.072982 8.393431 4.471206 5 7 0 1.117251 11.169691 5.084439 6 7 0 2.151754 10.906545 5.914756 7 7 0 2.699661 12.550845 4.462389 8 7 0 -0.511387 7.358178 6.486222 9 7 0 3.789800 4.281877 11.978584 10 6 0 3.071505 11.759321 5.503204 11 6 0 1.464079 12.145303 4.227289 12 6 0 -0.104892 10.396139 5.145306 13 6 0 -0.064487 9.169022 4.193425 14 6 0 -1.365201 8.319442 4.372158 15 6 0 -1.373759 7.104239 3.433531 16 6 0 -1.499385 7.859309 5.800357 17 6 0 -2.209258 7.235677 8.040544 18 6 0 -0.890946 7.007105 7.765329 19 6 0 2.997860 4.744245 11.268431 20 6 0 0.109688 6.428978 8.681393 21 6 0 -0.108387 6.398459 10.064220 22 6 0 0.832834 5.843617 10.916358 23 6 0 2.017520 5.316177 10.389618 24 6 0 2.251287 5.348925 9.010532 25 6 0 1.300602 5.902595 8.167335 26 6 0 0.062452 9.652386 2.751348 27 6 0 1.187971 9.325455 1.997122 28 6 0 1.313246 9.799679 0.701554 29 6 0 0.352932 10.600276 0.105799 30 6 0 -0.775605 10.932588 0.846859 31 6 0 -0.899272 10.457749 2.141288 32 1 0 4.042575 11.816654 5.974314 33 1 0 0.794621 12.524698 3.468793 34 1 0 0.904677 7.946525 5.320410 35 1 0 -2.219804 8.957029 4.135842 36 1 0 -2.757774 7.022067 8.945764 37 1 0 -1.011561 6.825584 10.485837 38 1 0 0.658249 5.825461 11.985913 39 1 0 3.170001 4.940423 8.605430 40 1 0 1.475418 5.924258 7.098180 41 1 0 1.961281 8.705430 2.430127 42 1 0 0.485434 10.953815 -0.909431 43 1 0 -1.558930 11.555866 0.432551 44 1 0 -0.946217 11.045168 4.900691 45 1 0 -0.210298 10.061438 6.177610 46 1 0 -0.494581 6.482327 3.614660 47 1 0 -2.270363 6.502877 3.599935 48 1 0 -1.365037 7.426647 2.389958 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.904179 0.000000 3 F 8.727966 5.419682 0.000000 4 O 4.649182 4.244126 4.789950 0.000000 5 N 5.471822 3.865981 5.515441 2.843525 0.000000 6 N 5.993524 5.175438 6.092524 3.092463 1.352356 7 N 7.660565 5.274609 5.430640 4.464331 2.190560 8 N 2.553183 5.243554 7.421350 2.764464 4.375510 9 N 9.348860 12.642917 13.126255 8.980350 10.105134 10 C 7.268882 5.814123 5.997094 4.048251 2.083780 11 C 6.607199 3.970134 5.092140 3.780079 1.344178 12 C 4.096413 3.020898 5.802506 2.419222 1.447660 13 C 4.035572 2.884008 4.879466 1.404471 2.488592 14 C 2.848912 2.997891 5.891242 2.441315 3.846275 15 C 3.717715 3.809008 5.631721 2.953866 5.045645 16 C 1.733262 4.215162 7.178940 2.944316 4.279947 17 C 1.718011 6.318572 9.539300 4.985345 5.939755 18 C 2.539610 6.326704 8.790617 4.078008 5.342953 19 C 8.191613 11.531801 12.233194 7.951351 9.113989 20 C 3.986076 7.607039 9.482294 4.744753 6.035530 21 C 4.704312 8.679826 10.820093 6.054531 7.004645 22 C 6.078625 9.902063 11.610772 6.935359 7.903116 23 C 6.760624 10.171883 11.196070 6.737154 7.951040 24 C 6.292516 9.279616 9.909410 5.591323 7.112071 25 C 4.975495 7.966985 8.981371 4.462896 6.105748 26 C 5.265205 2.373886 3.622780 2.358824 2.976262 27 C 6.429382 3.622424 2.346918 2.646315 3.596906 28 C 7.599743 4.074807 1.344884 4.030576 4.596197 29 C 7.843544 3.614756 2.351563 4.944231 5.069051 30 C 6.923811 2.342253 3.608203 4.795882 4.647173 31 C 5.599941 1.354619 4.065347 3.685066 3.638044 32 H 8.069443 6.888936 6.622845 4.774544 3.125373 33 H 6.765489 3.343982 4.897345 4.260244 2.133177 34 H 4.127038 4.781729 5.735804 0.974268 3.238776 35 H 2.848848 2.275515 6.230775 3.357461 4.114808 36 H 2.453899 7.229336 10.618160 6.047891 6.865015 37 H 4.432347 8.683923 11.343116 6.555856 7.251083 38 H 6.777330 10.756391 12.649878 7.952188 8.740813 39 H 7.114986 9.724781 9.754082 5.780359 7.444121 40 H 4.914958 7.361380 7.989460 3.627638 5.630098 41 H 6.571665 4.511205 2.587084 2.247760 3.718917 42 H 8.877717 4.500889 2.596523 5.987657 6.030943 43 H 7.363157 2.555095 4.506531 5.765301 5.380627 44 H 4.130816 2.333215 6.146436 3.360554 2.075372 45 H 3.541937 3.867913 6.737316 2.709404 2.045882 46 H 4.208342 4.652246 5.517049 2.615960 5.170072 47 H 3.467282 4.384633 6.609509 3.938434 5.954732 48 H 4.613226 3.474730 4.914431 3.348164 5.237591 6 7 8 9 10 6 N 0.000000 7 N 2.261259 0.000000 8 N 4.473232 6.431992 0.000000 9 N 9.129043 11.227529 7.624295 0.000000 10 C 1.320055 1.359439 5.759644 9.917593 0.000000 11 C 2.203398 1.321514 5.649939 11.283839 2.088243 12 C 2.438240 3.602033 3.345520 9.962255 3.475033 13 C 3.300560 4.376023 2.955638 9.967368 4.273128 14 C 4.630516 5.868220 2.474328 10.036617 5.726813 15 C 5.748326 6.878722 3.182310 10.375259 6.761192 16 C 4.757052 6.436819 1.302952 8.885043 6.015931 17 C 6.083805 8.071660 2.305144 7.760270 7.401886 18 C 5.280935 7.384776 1.379649 6.862053 6.588003 19 C 8.206807 10.361184 6.482050 1.159858 9.080449 20 C 5.645611 7.873068 2.463315 5.387461 6.876467 21 C 6.530630 8.781657 3.726330 4.831209 7.723563 22 C 7.238012 9.493454 4.871030 3.508704 8.325229 23 C 7.162026 9.377514 5.079531 2.595297 8.154877 24 C 6.362458 8.529612 4.247540 3.509266 7.353045 25 C 5.553205 7.738424 2.868478 4.832024 6.673449 26 C 3.993151 4.275932 4.420630 11.308288 4.589803 27 C 4.333195 4.331961 5.187486 11.482019 4.665192 28 C 5.394972 4.861577 6.538547 12.796517 5.476085 29 C 6.088805 5.318997 7.208887 13.881544 6.153537 30 C 5.852666 5.269562 6.681964 13.747370 6.096335 31 C 4.873319 4.766641 5.351285 12.526020 5.363174 32 H 2.099297 2.151365 6.393639 9.637843 1.080837 33 H 3.231557 2.148742 6.124007 12.220136 3.147829 34 H 3.266523 5.015768 1.926267 8.129259 4.389302 35 H 5.106434 6.101088 3.316520 10.930736 6.141699 36 H 6.955548 8.969483 3.347920 7.718637 8.262765 37 H 6.896056 9.101302 4.065802 5.634874 8.114174 38 H 8.056483 10.295706 5.827852 3.491321 9.113727 39 H 6.623531 8.677818 4.887657 3.492277 7.492054 40 H 5.165376 7.235870 2.525472 5.645540 6.256149 41 H 4.125994 4.411633 4.937721 10.681027 4.472432 42 H 7.024841 6.025757 8.283595 14.884036 6.961214 43 H 6.651719 5.946863 7.440758 14.657105 6.869778 44 H 3.262662 3.968828 4.036939 10.875133 4.124940 45 H 2.522417 4.196068 2.737428 9.113475 3.756044 46 H 5.645108 6.910046 3.002211 9.651587 6.643060 47 H 6.656261 7.875461 3.486573 10.576397 7.732283 48 H 6.074678 6.861060 4.184829 11.331534 6.938824 11 12 13 14 15 11 C 0.000000 12 C 2.522696 0.000000 13 C 3.346029 1.553554 0.000000 14 C 4.760569 2.549276 1.563837 0.000000 15 C 5.839153 3.921328 2.560266 1.535517 0.000000 16 C 5.443014 2.968031 2.521212 1.506480 2.487524 17 C 7.220717 4.774860 4.810218 3.917147 4.684004 18 C 6.668204 4.355222 4.256221 3.668891 4.359703 19 C 10.329851 8.891774 8.888888 8.909373 9.277191 20 C 7.372231 5.318677 5.261182 4.931396 5.495147 21 C 8.340781 6.338547 6.491855 6.137534 6.787144 22 C 9.211588 7.410117 7.553896 7.334005 7.902589 23 C 9.215072 7.603516 7.587620 7.528096 7.942612 24 C 8.348045 6.779817 6.569662 6.589193 6.879318 25 C 7.383907 5.594641 5.322121 5.229821 5.568218 26 C 3.218322 2.512411 1.526218 2.538101 3.003520 27 C 3.605749 3.567761 2.533153 3.629262 3.682328 28 C 4.237394 4.702532 3.806447 4.778965 4.684987 29 C 4.539652 5.064376 4.351024 5.133810 5.126163 30 C 4.232514 4.383410 3.849072 4.427627 4.658854 31 C 3.575565 3.107886 2.562996 3.125096 3.625061 32 H 3.131892 4.461681 5.200911 6.636372 7.615715 33 H 1.080477 2.854922 3.538887 4.813011 5.838193 34 H 4.374652 2.655278 1.924545 2.488090 3.075878 35 H 4.872827 2.750074 2.166483 1.092112 2.154499 36 H 8.144667 5.732855 5.869237 4.953818 5.683921 37 H 8.578906 6.487849 6.781084 6.303471 7.067096 38 H 10.039223 8.262408 8.510265 8.263387 8.882993 39 H 8.601661 7.243080 6.914387 7.064447 7.216397 40 H 6.851536 5.129212 4.619242 4.608386 4.789552 41 H 3.912765 3.807856 2.725412 3.871169 3.833162 42 H 5.363141 6.108955 5.433879 6.185462 6.094027 43 H 4.887337 5.066484 4.698357 5.102203 5.371886 44 H 2.733733 1.090368 2.190342 2.807931 4.226851 45 H 3.309045 1.090315 2.180518 2.761885 4.198647 46 H 6.023368 4.220506 2.781776 2.169510 1.092033 47 H 6.795337 4.715393 3.510904 2.171533 1.092348 48 H 5.800465 4.242381 2.824853 2.173982 1.092277 16 17 18 19 20 16 C 0.000000 17 C 2.431311 0.000000 18 C 2.226559 1.365993 0.000000 19 C 7.734899 6.613665 5.702199 0.000000 20 C 3.596572 2.537511 1.474677 4.227603 0.000000 21 C 4.716936 3.034774 2.503547 3.719586 1.400250 22 C 5.972916 4.411628 3.775461 2.453550 2.420880 23 C 6.316444 5.202719 4.266768 1.435439 2.792165 24 C 5.538482 4.939349 3.764799 2.453797 2.421010 25 C 4.155868 3.756635 2.486852 3.720115 1.399861 26 C 3.866641 6.243136 5.748607 10.259005 6.749669 27 C 4.882219 7.240945 6.555063 10.498588 7.364221 28 C 6.137892 8.534806 7.909099 11.834451 8.745742 29 C 6.585740 8.991414 8.551404 12.879950 9.539377 30 C 5.874184 8.214111 7.955372 12.694243 9.079987 31 C 4.527782 6.848287 6.598246 11.451485 7.747385 32 H 6.812059 8.021227 7.118927 8.895958 7.198814 33 H 5.697763 7.609070 7.193413 11.234948 8.049729 34 H 2.453052 4.195357 3.175594 7.072126 3.772421 35 H 2.120048 4.267302 4.329116 9.790066 5.699088 36 H 3.489714 1.079778 2.208777 6.611397 2.940065 37 H 4.822892 2.753564 2.729224 4.584744 2.161137 38 H 6.859521 5.077129 4.648614 2.675367 3.403675 39 H 6.179926 5.875688 4.633382 2.675761 3.403980 40 H 3.778653 4.023022 2.686507 4.593610 2.150935 41 H 4.904139 7.143553 6.283620 9.740693 6.905719 42 H 7.650930 10.059223 9.629247 13.898610 10.611279 43 H 6.517777 8.773171 8.654887 13.585979 9.854576 44 H 3.356350 5.095701 4.951278 9.788027 6.059525 45 H 2.579425 3.930813 3.509001 8.030024 4.423357 46 H 2.771819 4.805840 4.202446 8.590593 5.102918 47 H 2.697438 4.501081 4.416734 9.468516 5.611713 48 H 3.440359 5.716494 5.412522 10.249753 6.538525 21 22 23 24 25 21 C 0.000000 22 C 1.385600 0.000000 23 C 2.407634 1.399689 0.000000 24 C 2.789237 2.426706 1.399142 0.000000 25 C 2.414396 2.789161 2.407572 1.386121 0.000000 26 C 8.005956 9.042544 8.998232 7.904945 6.702750 27 C 8.679050 9.581341 9.337904 8.132118 7.056924 28 C 10.062249 10.964645 10.698429 9.472499 8.421716 29 C 10.818421 11.820504 11.681160 10.510695 9.378414 30 C 10.293845 11.396470 11.419714 10.343351 9.121449 31 C 8.937347 10.064406 10.147827 9.122094 7.867789 32 H 7.957051 8.390674 8.114922 7.366060 6.877779 33 H 9.046871 10.005225 10.067575 9.182835 8.135389 34 H 5.091811 5.978463 5.818421 4.709340 3.526951 35 H 6.793381 8.061472 8.385728 7.534697 6.162448 36 H 2.942631 4.261978 5.272401 5.281504 4.281307 37 H 1.084398 2.133402 3.385691 3.873399 3.401979 38 H 2.146849 1.083862 2.157579 3.408482 3.872997 39 H 3.873211 3.408591 2.157019 1.083982 2.147639 40 H 3.395688 3.872712 3.390753 2.142445 1.083569 41 H 8.239236 9.026599 8.651225 7.392696 6.419340 42 H 11.896424 12.887362 12.720014 11.529904 10.419549 43 H 11.021432 12.176229 12.282830 11.252805 9.998164 44 H 6.996848 8.149196 8.469556 7.717642 6.493474 45 H 5.341680 6.429143 6.724708 6.024336 4.851577 46 H 6.461656 7.448811 7.319195 6.159531 4.928044 47 H 6.817039 7.974616 8.117512 7.145032 5.828659 48 H 7.844147 8.946291 8.938140 7.824751 6.542664 26 27 28 29 30 26 C 0.000000 27 C 1.393748 0.000000 28 C 2.405792 1.385308 0.000000 29 C 2.825209 2.428902 1.384949 0.000000 30 C 2.443018 2.785968 2.380734 1.390395 0.000000 31 C 1.394882 2.378961 2.720501 2.394065 1.384309 32 H 5.559941 5.492985 6.270519 7.037934 7.091349 33 H 3.049750 3.543402 3.918202 3.899772 3.446007 34 H 3.196777 3.609147 4.993490 5.876988 5.634943 35 H 2.758448 4.040147 4.998683 5.055737 4.099506 36 H 7.296783 8.316136 9.604964 10.031204 9.209421 37 H 8.304615 9.118419 10.487238 11.129031 10.480127 38 H 10.013867 10.597476 11.981660 12.807388 12.337634 39 H 8.132019 8.174758 9.462090 10.593089 10.567368 40 H 5.898335 6.137716 7.480776 8.486372 8.320426 41 H 2.146034 1.081634 2.145995 3.402901 3.867495 42 H 3.908188 3.404874 2.147691 1.083161 2.162227 43 H 3.410123 3.868861 3.377270 2.162207 1.083386 44 H 2.752623 3.992854 4.928404 4.987656 4.058983 45 H 3.461357 4.469150 5.690070 6.121639 5.430965 46 H 3.332397 3.678422 4.770666 5.476120 5.248287 47 H 4.010179 4.742998 5.666726 5.989937 5.425502 48 H 2.668752 3.205876 3.956664 4.270916 3.875591 31 32 33 34 35 31 C 0.000000 32 H 6.400043 0.000000 33 H 2.983927 4.162711 0.000000 34 H 4.434782 5.025126 4.939663 0.000000 35 H 2.823864 7.125645 4.718048 3.490945 0.000000 36 H 7.845944 8.835289 8.537896 5.235585 5.212374 37 H 9.101468 8.414803 9.218519 5.622287 6.806273 38 H 10.990932 9.137143 10.836960 6.999183 8.928243 39 H 9.422579 7.413953 9.463017 4.995968 8.072195 40 H 7.124778 6.524852 7.563183 2.752412 5.623861 41 H 3.367018 5.154877 4.126346 3.169556 4.522636 42 H 3.386795 7.796389 4.661772 6.930402 6.063023 43 H 2.135602 7.883908 3.961895 6.556514 4.572207 44 H 2.821625 5.160998 2.696268 3.633670 2.562682 45 H 4.113835 4.605328 3.796735 2.539847 3.070284 46 H 4.258941 7.389777 6.180095 2.647902 3.061401 47 H 4.432670 8.586448 6.758229 3.889091 2.512492 48 H 3.076744 7.833392 5.640756 3.742916 2.474027 36 37 38 39 40 36 H 0.000000 37 H 2.336598 0.000000 38 H 4.726900 2.457384 0.000000 39 H 6.291866 4.957340 4.303470 0.000000 40 H 4.747490 4.298101 4.956557 2.472113 0.000000 41 H 8.219289 8.790112 10.065046 7.332847 5.455428 42 H 11.095130 12.212101 13.878753 11.571532 9.507804 43 H 9.719432 11.124017 13.085626 11.529216 9.238663 44 H 5.985791 7.000215 8.945390 8.242344 6.075935 45 H 4.836330 5.447348 7.241151 6.598904 4.561288 46 H 5.816702 6.899143 8.475752 6.380785 4.040699 47 H 5.393052 7.007451 8.908439 7.556044 5.157848 48 H 6.714313 8.125853 9.936792 8.085788 5.700238 41 42 43 44 45 41 H 0.000000 42 H 4.287891 0.000000 43 H 4.950474 2.518493 0.000000 44 H 4.475668 5.984604 4.538778 0.000000 45 H 4.538518 7.176805 6.087514 1.771954 0.000000 46 H 3.518035 6.435995 6.082718 4.762076 4.411300 47 H 4.911874 6.909389 6.005927 4.906907 4.853003 48 H 3.563887 5.172149 4.573783 4.424125 4.756244 46 47 48 46 H 0.000000 47 H 1.775962 0.000000 48 H 1.774635 1.771162 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2319121 0.0729732 0.0655470 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.4766510964 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4341949070 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-13308.chk" B after Tr= -0.000022 -0.000001 0.000003 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 6.55D-15 for 912. Iteration 1 A*A^-1 deviation from orthogonality is 3.09D-15 for 3611 3361. Iteration 1 A^-1*A deviation from unit magnitude is 6.55D-15 for 912. Iteration 1 A^-1*A deviation from orthogonality is 3.50D-15 for 2802 2683. Error on total polarization charges = 0.01037 SCF Done: E(RwB97XD) = -1794.99735037 A.U. after 3 cycles NFock= 3 Conv=0.43D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000676 0.000002560 0.000001119 2 9 0.000000169 0.000001510 0.000001396 3 9 -0.000001298 -0.000000512 -0.000000727 4 8 -0.000000261 0.000000213 -0.000000859 5 7 0.000001266 -0.000000536 -0.000000336 6 7 0.000002067 -0.000000850 0.000000358 7 7 0.000002292 -0.000001222 -0.000000970 8 7 -0.000000918 0.000001181 0.000000101 9 7 0.000000902 -0.000003142 -0.000001007 10 6 0.000001355 -0.000002187 -0.000000593 11 6 0.000001854 -0.000000246 0.000000309 12 6 0.000001711 0.000000024 0.000000344 13 6 -0.000000569 0.000000458 0.000001025 14 6 -0.000000442 0.000001062 0.000000132 15 6 -0.000001529 0.000000816 0.000000917 16 6 0.000000278 -0.000000291 0.000001178 17 6 0.000000305 0.000000940 0.000000094 18 6 0.000000786 0.000000443 -0.000000052 19 6 -0.000001523 -0.000002443 -0.000003141 20 6 -0.000000145 -0.000000237 0.000000459 21 6 0.000000436 -0.000000082 -0.000001058 22 6 0.000000537 -0.000001189 -0.000000052 23 6 0.000000458 -0.000001832 -0.000000491 24 6 -0.000000817 -0.000002107 -0.000002062 25 6 -0.000000547 -0.000001366 -0.000000177 26 6 -0.000000236 -0.000000336 0.000000751 27 6 -0.000000445 0.000000074 -0.000000730 28 6 -0.000001446 0.000000415 0.000000010 29 6 -0.000000836 0.000000047 0.000000491 30 6 -0.000000008 0.000001504 -0.000000010 31 6 -0.000000498 0.000002118 0.000001302 32 1 0.000002339 -0.000002666 -0.000001003 33 1 0.000001582 0.000000029 0.000000399 34 1 -0.000000592 -0.000000289 -0.000000349 35 1 -0.000000194 0.000002259 0.000000788 36 1 0.000000361 0.000001474 0.000001244 37 1 0.000000972 0.000000109 0.000000194 38 1 0.000001020 -0.000001080 -0.000000622 39 1 -0.000001113 -0.000001911 -0.000001454 40 1 -0.000000952 -0.000000802 -0.000000594 41 1 -0.000000964 -0.000000737 -0.000000457 42 1 -0.000000999 0.000000837 0.000000283 43 1 -0.000000097 0.000001836 0.000001327 44 1 0.000001293 0.000001298 0.000000910 45 1 0.000001414 0.000000223 0.000000222 46 1 -0.000002352 0.000000956 -0.000000136 47 1 -0.000002064 0.000001950 0.000000899 48 1 -0.000001877 0.000001728 0.000000631 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003142 RMS 0.000001162 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000001284 RMS 0.000000253 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= -4.37D-11 DEPred=-7.49D-12 R= 5.83D+00 Trust test= 5.83D+00 RLast= 6.34D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 0 0 -1 0 0 -1 -1 -1 0 0 -1 0 0 -1 ITU= 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 0 -1 0 0 -1 -1 0 -1 ITU= 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 ITU= -1 -1 0 -1 0 -1 0 0 0 -1 0 0 -1 -1 0 0 0 -1 0 0 ITU= 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 0 Eigenvalues --- 0.00003 0.00012 0.00186 0.00390 0.00564 Eigenvalues --- 0.00619 0.00851 0.00892 0.01023 0.01131 Eigenvalues --- 0.01295 0.01341 0.01540 0.01619 0.01701 Eigenvalues --- 0.01796 0.01942 0.01946 0.02027 0.02101 Eigenvalues --- 0.02106 0.02124 0.02217 0.02260 0.02318 Eigenvalues --- 0.02364 0.02512 0.02538 0.02685 0.02923 Eigenvalues --- 0.03045 0.03252 0.03355 0.03800 0.04224 Eigenvalues --- 0.04470 0.04554 0.04742 0.04947 0.05135 Eigenvalues --- 0.05277 0.05639 0.05732 0.05913 0.06662 Eigenvalues --- 0.07053 0.07494 0.08182 0.08428 0.09020 Eigenvalues --- 0.10240 0.10681 0.12050 0.12745 0.13190 Eigenvalues --- 0.13323 0.13562 0.13819 0.14545 0.14840 Eigenvalues --- 0.15132 0.15261 0.15564 0.15811 0.15980 Eigenvalues --- 0.16294 0.17213 0.17728 0.18057 0.18585 Eigenvalues --- 0.19594 0.20521 0.20832 0.20917 0.21186 Eigenvalues --- 0.21497 0.22010 0.22208 0.22503 0.22859 Eigenvalues --- 0.23444 0.23950 0.24129 0.24994 0.25417 Eigenvalues --- 0.26404 0.26936 0.27845 0.28124 0.29246 Eigenvalues --- 0.30247 0.30748 0.31418 0.31494 0.32362 Eigenvalues --- 0.33611 0.33778 0.33958 0.34306 0.34463 Eigenvalues --- 0.34663 0.34810 0.35059 0.35193 0.35308 Eigenvalues --- 0.35519 0.35571 0.35694 0.35935 0.36151 Eigenvalues --- 0.36655 0.36777 0.37108 0.37219 0.38427 Eigenvalues --- 0.39560 0.40745 0.41248 0.42147 0.42790 Eigenvalues --- 0.44095 0.44344 0.45510 0.46219 0.46716 Eigenvalues --- 0.46844 0.47472 0.48357 0.48619 0.49179 Eigenvalues --- 0.50678 0.52429 0.52978 0.53909 0.56957 Eigenvalues --- 0.61285 0.64414 1.22749 Eigenvalue 1 is 2.59D-05 Eigenvector: D19 D91 D84 D21 D93 1 -0.20357 -0.19380 -0.19152 -0.17827 0.17311 D18 D10 D92 D79 D13 1 -0.16428 -0.16389 -0.16106 0.15221 0.15098 En-DIIS/RFO-DIIS IScMMF= 0 using points: 242 241 240 239 238 RFO step: Lambda=-3.66641644D-11. DidBck=T Rises=F RFO-DIIS coefs: 0.02447 0.10363 0.19869 0.63595 0.03726 Iteration 1 RMS(Cart)= 0.00003128 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27539 0.00000 0.00000 0.00001 0.00001 3.27540 R2 3.24657 0.00000 0.00000 0.00000 0.00000 3.24657 R3 2.55986 0.00000 0.00000 0.00000 0.00000 2.55986 R4 2.54146 0.00000 0.00000 0.00000 0.00000 2.54147 R5 2.65406 0.00000 0.00000 0.00000 0.00000 2.65406 R6 1.84110 0.00000 0.00000 0.00000 0.00000 1.84110 R7 2.55558 0.00000 0.00000 0.00000 0.00000 2.55559 R8 2.54013 0.00000 0.00000 0.00000 0.00000 2.54013 R9 2.73568 0.00000 0.00000 0.00000 0.00000 2.73568 R10 2.49454 0.00000 0.00000 0.00000 0.00000 2.49454 R11 2.56897 0.00000 0.00000 0.00000 0.00000 2.56896 R12 2.49730 0.00000 0.00000 0.00000 0.00000 2.49730 R13 2.46222 0.00000 0.00000 0.00000 0.00000 2.46222 R14 2.60716 0.00000 0.00000 0.00000 0.00000 2.60716 R15 2.19181 0.00000 0.00000 0.00000 0.00000 2.19182 R16 2.04249 0.00000 0.00000 0.00000 0.00000 2.04249 R17 2.04181 0.00000 0.00000 0.00000 0.00000 2.04181 R18 2.93579 0.00000 0.00000 0.00001 0.00001 2.93580 R19 2.06050 0.00000 0.00000 0.00000 0.00000 2.06050 R20 2.06040 0.00000 0.00000 0.00000 0.00000 2.06040 R21 2.95522 0.00000 0.00000 0.00000 -0.00001 2.95522 R22 2.88413 0.00000 0.00000 0.00000 0.00000 2.88413 R23 2.90171 0.00000 0.00000 0.00000 0.00000 2.90170 R24 2.84683 0.00000 0.00000 0.00000 0.00000 2.84684 R25 2.06379 0.00000 0.00000 0.00000 0.00000 2.06379 R26 2.06364 0.00000 0.00000 0.00000 0.00000 2.06364 R27 2.06424 0.00000 0.00000 0.00000 0.00000 2.06424 R28 2.06410 0.00000 0.00000 0.00000 0.00000 2.06410 R29 2.58135 0.00000 0.00000 0.00000 0.00000 2.58135 R30 2.04049 0.00000 0.00000 0.00000 0.00000 2.04049 R31 2.78674 0.00000 0.00000 0.00000 0.00000 2.78673 R32 2.71259 0.00000 0.00000 0.00000 0.00000 2.71259 R33 2.64609 0.00000 0.00000 0.00000 0.00000 2.64608 R34 2.64535 0.00000 0.00000 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0.00000 -0.00001 -0.00001 -0.02216 D106 3.10871 0.00000 0.00000 -0.00001 0.00000 3.10871 D107 -3.13280 0.00000 0.00000 -0.00001 -0.00001 -3.13280 D108 -0.00194 0.00000 0.00001 0.00000 0.00001 -0.00194 D109 3.13917 0.00000 0.00000 0.00000 -0.00001 3.13917 D110 -0.00043 0.00000 0.00000 -0.00001 -0.00001 -0.00044 D111 0.00236 0.00000 0.00000 0.00000 0.00000 0.00235 D112 -3.13725 0.00000 0.00000 0.00000 -0.00001 -3.13725 D113 -3.14043 0.00000 0.00000 0.00000 0.00000 -3.14043 D114 0.00062 0.00000 0.00000 0.00000 0.00000 0.00063 D115 -0.00084 0.00000 0.00001 0.00000 0.00001 -0.00083 D116 3.14022 0.00000 0.00000 0.00000 0.00001 3.14022 D117 0.00069 0.00000 0.00000 0.00001 0.00000 0.00069 D118 3.14116 0.00000 0.00000 0.00001 0.00000 3.14117 D119 -3.14036 0.00000 0.00000 0.00000 0.00000 -3.14035 D120 0.00012 0.00000 0.00000 0.00000 0.00000 0.00012 D121 3.13176 0.00000 0.00000 0.00000 0.00000 3.13176 D122 0.00072 0.00000 0.00000 -0.00001 -0.00001 0.00071 D123 -0.00874 0.00000 0.00000 0.00000 0.00000 -0.00873 D124 -3.13978 0.00000 0.00000 -0.00001 -0.00001 -3.13979 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000113 0.000006 NO RMS Displacement 0.000031 0.000004 NO Predicted change in Energy=-6.714709D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992922 7.927682 6.677253 2 9 0 -2.007025 10.812334 2.835631 3 9 0 2.412062 9.469443 -0.000083 4 8 0 1.072964 8.393411 4.471209 5 7 0 1.117253 11.169688 5.084443 6 7 0 2.151744 10.906563 5.914784 7 7 0 2.699667 12.550837 4.462396 8 7 0 -0.511405 7.358175 6.486223 9 7 0 3.789854 4.281908 11.978523 10 6 0 3.071496 11.759335 5.503231 11 6 0 1.464091 12.145287 4.227282 12 6 0 -0.104888 10.396134 5.145309 13 6 0 -0.064498 9.169010 4.193431 14 6 0 -1.365220 8.319448 4.372164 15 6 0 -1.373808 7.104248 3.433535 16 6 0 -1.499404 7.859304 5.800361 17 6 0 -2.209280 7.235639 8.040538 18 6 0 -0.890963 7.007088 7.765327 19 6 0 2.997889 4.744273 11.268395 20 6 0 0.109677 6.428969 8.681387 21 6 0 -0.108377 6.398478 10.064215 22 6 0 0.832861 5.843652 10.916348 23 6 0 2.017536 5.316206 10.389596 24 6 0 2.251286 5.348936 9.010503 25 6 0 1.300587 5.902585 8.167314 26 6 0 0.062455 9.652373 2.751356 27 6 0 1.187985 9.325443 1.997145 28 6 0 1.313278 9.799678 0.701583 29 6 0 0.352975 10.600273 0.105813 30 6 0 -0.775574 10.932581 0.846855 31 6 0 -0.899261 10.457742 2.141286 32 1 0 4.042560 11.816675 5.974352 33 1 0 0.794644 12.524671 3.468770 34 1 0 0.904642 7.946503 5.320409 35 1 0 -2.219815 8.957049 4.135860 36 1 0 -2.757780 7.022020 8.945766 37 1 0 -1.011552 6.825598 10.485836 38 1 0 0.658292 5.825511 11.985905 39 1 0 3.170000 4.940437 8.605396 40 1 0 1.475392 5.924253 7.098158 41 1 0 1.961287 8.705413 2.430160 42 1 0 0.485492 10.953814 -0.909412 43 1 0 -1.558900 11.555856 0.432540 44 1 0 -0.946217 11.045162 4.900694 45 1 0 -0.210292 10.061444 6.177617 46 1 0 -0.494641 6.482318 3.614651 47 1 0 -2.270422 6.502902 3.599942 48 1 0 -1.365087 7.426659 2.389962 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.904209 0.000000 3 F 8.727983 5.419683 0.000000 4 O 4.649189 4.244130 4.789935 0.000000 5 N 5.471853 3.866001 5.515412 2.843543 0.000000 6 N 5.993553 5.175463 6.092515 3.092509 1.352358 7 N 7.660595 5.274629 5.430601 4.464351 2.190559 8 N 2.553186 5.243559 7.421339 2.764456 4.375517 9 N 9.348860 12.642893 13.126151 8.980296 10.105081 10 C 7.268910 5.814144 5.997076 4.048289 2.083779 11 C 6.607232 3.970152 5.092093 3.780087 1.344178 12 C 4.096443 3.020920 5.802487 2.419225 1.447660 13 C 4.035583 2.884015 4.879464 1.404470 2.488604 14 C 2.848917 2.997887 5.891255 2.441315 3.846281 15 C 3.717698 3.808983 5.631757 2.953879 5.045660 16 C 1.733266 4.215174 7.178946 2.944316 4.279962 17 C 1.718011 6.318600 9.539301 4.985345 5.939786 18 C 2.539612 6.326720 8.790606 4.078004 5.342968 19 C 8.191611 11.531784 12.233111 7.951307 9.113946 20 C 3.986078 7.607048 9.482266 4.744739 6.035531 21 C 4.704315 8.679828 10.820053 6.054506 7.004623 22 C 6.078628 9.902057 11.610715 6.935325 7.903079 23 C 6.760620 10.171868 11.196002 6.737114 7.951001 24 C 6.292511 9.279600 9.909343 5.591284 7.112041 25 C 4.975492 7.966980 8.981326 4.462871 6.105742 26 C 5.265221 2.373891 3.622780 2.358815 2.976263 27 C 6.429395 3.622429 2.346917 2.646301 3.596895 28 C 7.599760 4.074806 1.344886 4.030561 4.596174 29 C 7.843570 3.614758 2.351560 4.944220 5.069034 30 C 6.923842 2.342255 3.608200 4.795875 4.647167 31 C 5.599966 1.354619 4.065348 3.685062 3.638045 32 H 8.069469 6.888959 6.622832 4.774587 3.125373 33 H 6.765524 3.343996 4.897285 4.260241 2.133179 34 H 4.127030 4.781727 5.735791 0.974269 3.238797 35 H 2.848854 2.275513 6.230799 3.357461 4.114803 36 H 2.453909 7.229375 10.618162 6.047891 6.865046 37 H 4.432350 8.683932 11.343084 6.555836 7.251067 38 H 6.777335 10.756385 12.649816 7.952152 8.740770 39 H 7.114982 9.724759 9.754006 5.780319 7.444088 40 H 4.914949 7.361365 7.989414 3.627609 5.630089 41 H 6.571670 4.511210 2.587088 2.247742 3.718906 42 H 8.877743 4.500890 2.596519 5.987644 6.030922 43 H 7.363186 2.555090 4.506531 5.765294 5.380624 44 H 4.130840 2.333240 6.146425 3.360556 2.075374 45 H 3.541977 3.867939 6.737298 2.709411 2.045876 46 H 4.208327 4.652227 5.517078 2.615981 5.170100 47 H 3.467254 4.384604 6.609554 3.938446 5.954744 48 H 4.613214 3.474694 4.914482 3.348177 5.237605 6 7 8 9 10 6 N 0.000000 7 N 2.261258 0.000000 8 N 4.473250 6.431998 0.000000 9 N 9.128987 11.227461 7.624278 0.000000 10 C 1.320053 1.359438 5.759658 9.917528 0.000000 11 C 2.203399 1.321513 5.649942 11.283778 2.088242 12 C 2.438241 3.602033 3.345520 9.962209 3.475031 13 C 3.300588 4.376038 2.955629 9.967320 4.273151 14 C 4.630537 5.868228 2.474326 10.036594 5.726830 15 C 5.748366 6.878742 3.182314 10.375252 6.761228 16 C 4.757075 6.436834 1.302951 8.885027 6.015950 17 C 6.083834 8.071690 2.305144 7.760275 7.401915 18 C 5.280954 7.384791 1.379650 6.862047 6.588020 19 C 8.206761 10.361129 6.482036 1.159859 9.080398 20 C 5.645615 7.873068 2.463313 5.387456 6.876470 21 C 6.530602 8.781629 3.726323 4.831216 7.723533 22 C 7.237967 9.493408 4.871020 3.508713 8.325180 23 C 7.161986 9.377467 5.079518 2.595298 8.154833 24 C 6.362437 8.529578 4.247527 3.509257 7.353021 25 C 5.553211 7.738417 2.868471 4.832014 6.673453 26 C 3.993169 4.275938 4.420621 11.308228 4.589819 27 C 4.333205 4.331952 5.187474 11.481937 4.665199 28 C 5.394969 4.861549 6.538537 12.796429 5.476076 29 C 6.088803 5.318973 7.208882 13.881467 6.153528 30 C 5.852672 5.269553 6.681963 13.747313 6.096336 31 C 4.873332 4.766643 5.351283 12.525972 5.363183 32 H 2.099295 2.151364 6.393655 9.637772 1.080837 33 H 3.231560 2.148742 6.124007 12.220079 3.147829 34 H 3.266574 5.015795 1.926250 8.129218 4.389348 35 H 5.106437 6.101085 3.316515 10.930711 6.141700 36 H 6.955570 8.969513 3.347918 7.718636 8.262788 37 H 6.896030 9.101282 4.065796 5.634889 8.114148 38 H 8.056426 10.295650 5.827843 3.491339 9.113665 39 H 6.623511 8.677779 4.887647 3.492258 7.492029 40 H 5.165389 7.235863 2.525462 5.645529 6.256159 41 H 4.126008 4.411629 4.937702 10.680932 4.472446 42 H 7.024834 6.025726 8.283589 14.883952 6.961198 43 H 6.651726 5.946858 7.440756 14.657053 6.869780 44 H 3.262660 3.968833 4.036934 10.875093 4.124938 45 H 2.522404 4.196060 2.737439 9.113437 3.756030 46 H 5.645167 6.910080 3.002221 9.651583 6.643115 47 H 6.656296 7.875476 3.486581 10.576407 7.732314 48 H 6.074718 6.861079 4.184832 11.331522 6.938861 11 12 13 14 15 11 C 0.000000 12 C 2.522698 0.000000 13 C 3.346036 1.553556 0.000000 14 C 4.760571 2.549277 1.563834 0.000000 15 C 5.839159 3.921332 2.560269 1.535516 0.000000 16 C 5.443026 2.968043 2.521212 1.506481 2.487519 17 C 7.220749 4.774887 4.810223 3.917147 4.683989 18 C 6.668218 4.355232 4.256218 3.668891 4.359702 19 C 10.329802 8.891735 8.888849 8.909354 9.277190 20 C 7.372230 5.318674 5.261170 4.931392 5.495151 21 C 8.340759 6.338526 6.491832 6.137526 6.787146 22 C 9.211550 7.410086 7.553865 7.333994 7.902594 23 C 9.215029 7.603480 7.587584 7.528080 7.942613 24 C 8.348010 6.779786 6.569627 6.589176 6.879317 25 C 7.383895 5.594628 5.322099 5.229810 5.568218 26 C 3.218317 2.512408 1.526216 2.538102 3.003524 27 C 3.605727 3.567749 2.533151 3.629269 3.682351 28 C 4.237355 4.702516 3.806443 4.778974 4.685012 29 C 4.539620 5.064368 4.351025 5.133820 5.126178 30 C 4.232499 4.383411 3.849075 4.427634 4.658854 31 C 3.575559 3.107889 2.562998 3.125098 3.625055 32 H 3.131891 4.461679 5.200936 6.636391 7.615758 33 H 1.080478 2.854927 3.538887 4.813006 5.838185 34 H 4.374666 2.655279 1.924535 2.488077 3.075878 35 H 4.872821 2.750067 2.166479 1.092112 2.154497 36 H 8.144701 5.732884 5.869244 4.953825 5.683910 37 H 8.578892 6.487835 6.781066 6.303464 7.067095 38 H 10.039179 8.262373 8.510233 8.263375 8.882997 39 H 8.601620 7.243047 6.914351 7.064431 7.216399 40 H 6.851520 5.129194 4.619215 4.608370 4.789551 41 H 3.912746 3.807840 2.725408 3.871174 3.833190 42 H 5.363105 6.108944 5.433877 6.185472 6.094041 43 H 4.887327 5.066487 4.698358 5.102204 5.371874 44 H 2.733742 1.090370 2.190341 2.807922 4.226842 45 H 3.309043 1.090315 2.180525 2.761896 4.198662 46 H 6.023385 4.220519 2.781784 2.169511 1.092033 47 H 6.795340 4.715395 3.510906 2.171533 1.092348 48 H 5.800469 4.242384 2.824857 2.173982 1.092277 16 17 18 19 20 16 C 0.000000 17 C 2.431311 0.000000 18 C 2.226559 1.365992 0.000000 19 C 7.734886 6.613666 5.702192 0.000000 20 C 3.596569 2.537512 1.474676 4.227597 0.000000 21 C 4.716930 3.034783 2.503545 3.719588 1.400247 22 C 5.972909 4.411637 3.775459 2.453552 2.420877 23 C 6.316431 5.202718 4.266760 1.435440 2.792158 24 C 5.538469 4.939345 3.764792 2.453795 2.421007 25 C 4.155860 3.756631 2.486848 3.720111 1.399863 26 C 3.866643 6.243142 5.748603 10.258955 6.749654 27 C 4.882220 7.240945 6.555053 10.498521 7.364197 28 C 6.137896 8.534809 7.909091 11.834380 8.745719 29 C 6.585749 8.991427 8.551404 12.879889 9.539362 30 C 5.874196 8.214131 7.955379 12.694198 9.079982 31 C 4.527790 6.848304 6.598251 11.451447 7.747380 32 H 6.812080 8.021254 7.118944 8.895903 7.198818 33 H 5.697773 7.609105 7.193427 11.234902 8.049729 34 H 2.453038 4.195347 3.175582 7.072092 3.772406 35 H 2.120047 4.267302 4.329113 9.790044 5.699082 36 H 3.489718 1.079780 2.208770 6.611389 2.940054 37 H 4.822886 2.753575 2.729222 4.584750 2.161136 38 H 6.859513 5.077140 4.648612 2.675372 3.403672 39 H 6.179914 5.875684 4.633377 2.675755 3.403979 40 H 3.778639 4.023012 2.686501 4.593607 2.150937 41 H 4.904135 7.143542 6.283601 9.740614 6.905685 42 H 7.650939 10.059236 9.629246 13.898544 10.611262 43 H 6.517786 8.773192 8.654894 13.585939 9.854572 44 H 3.356353 5.095725 4.951284 9.787992 6.059520 45 H 2.579449 3.930852 3.509021 8.029991 4.423361 46 H 2.771816 4.805824 4.202447 8.590597 5.102926 47 H 2.697432 4.501059 4.416734 9.468529 5.611721 48 H 3.440356 5.716482 5.412521 10.249748 6.538528 21 22 23 24 25 21 C 0.000000 22 C 1.385601 0.000000 23 C 2.407632 1.399687 0.000000 24 C 2.789239 2.426709 1.399145 0.000000 25 C 2.414399 2.789163 2.407570 1.386118 0.000000 26 C 8.005931 9.042509 8.998188 7.904901 6.702722 27 C 8.679015 9.581292 9.337846 8.132060 7.056885 28 C 10.062214 10.964596 10.698369 9.472440 8.421676 29 C 10.818396 11.820465 11.681109 10.510643 9.378381 30 C 10.293832 11.396444 11.419677 10.343313 9.121426 31 C 8.937334 10.064382 10.147794 9.122061 7.867770 32 H 7.957017 8.390619 8.114875 7.366038 6.877787 33 H 9.046855 10.005193 10.067535 9.182798 8.135374 34 H 5.091786 5.978433 5.818389 4.709309 3.526930 35 H 6.793368 8.061457 8.385708 7.534677 6.162435 36 H 2.942630 4.261977 5.272390 5.281491 4.281293 37 H 1.084399 2.133405 3.385691 3.873403 3.401983 38 H 2.146849 1.083861 2.157578 3.408485 3.872999 39 H 3.873214 3.408594 2.157022 1.083983 2.147638 40 H 3.395690 3.872715 3.390753 2.142444 1.083569 41 H 8.239190 9.026539 8.651156 7.392628 6.419291 42 H 11.896397 12.887321 12.719960 11.529848 10.419513 43 H 11.021421 12.176207 12.282796 11.252769 9.998143 44 H 6.996828 8.149167 8.469523 7.717612 6.493461 45 H 5.341662 6.429114 6.724676 6.024313 4.851573 46 H 6.461664 7.448821 7.319203 6.159536 4.928049 47 H 6.817050 7.974633 8.117526 7.145043 5.828668 48 H 7.844147 8.946293 8.938137 7.824746 6.542662 26 27 28 29 30 26 C 0.000000 27 C 1.393749 0.000000 28 C 2.405790 1.385308 0.000000 29 C 2.825210 2.428903 1.384946 0.000000 30 C 2.443020 2.785969 2.380730 1.390394 0.000000 31 C 1.394885 2.378965 2.720500 2.394067 1.384312 32 H 5.559959 5.492997 6.270515 7.037928 7.091352 33 H 3.049735 3.543368 3.918149 3.899725 3.445979 34 H 3.196765 3.609134 4.993476 5.876976 5.634933 35 H 2.758456 4.040163 4.998703 5.055760 4.099525 36 H 7.296794 8.316138 9.604971 10.031224 9.209451 37 H 8.304597 9.118392 10.487211 11.129015 10.480122 38 H 10.013830 10.597425 11.981608 12.807348 12.337608 39 H 8.131971 8.174695 9.462024 10.593030 10.567322 40 H 5.898301 6.137673 7.480733 8.486334 8.320395 41 H 2.146034 1.081635 2.145999 3.402903 3.867498 42 H 3.908188 3.404874 2.147688 1.083160 2.162225 43 H 3.410124 3.868863 3.377269 2.162210 1.083387 44 H 2.752623 3.992849 4.928395 4.987655 4.058990 45 H 3.461357 4.469141 5.690056 6.121634 5.430971 46 H 3.332399 3.678440 4.770683 5.476126 5.248282 47 H 4.010184 4.743024 5.666756 5.989958 5.425506 48 H 2.668760 3.205910 3.956701 4.270936 3.875589 31 32 33 34 35 31 C 0.000000 32 H 6.400054 0.000000 33 H 2.983910 4.162711 0.000000 34 H 4.434773 5.025177 4.939665 0.000000 35 H 2.823875 7.125648 4.718039 3.490930 0.000000 36 H 7.845969 8.835307 8.537937 5.235572 5.212384 37 H 9.101462 8.414772 9.218514 5.622265 6.806261 38 H 10.990908 9.137072 10.836924 6.999152 8.928227 39 H 9.422540 7.413933 9.462972 4.995940 8.072176 40 H 7.124751 6.524870 7.563160 2.752388 5.623843 41 H 3.367022 5.154895 4.126317 3.169540 4.522648 42 H 3.386796 7.796376 4.661721 6.930389 6.063046 43 H 2.135600 7.883912 3.961876 6.556503 4.572219 44 H 2.821631 5.160995 2.696284 3.633666 2.562662 45 H 4.113842 4.605312 3.796740 2.539854 3.070284 46 H 4.258934 7.389841 6.180094 2.647912 3.061401 47 H 4.432665 8.586486 6.758220 3.889090 2.512490 48 H 3.076735 7.833437 5.640743 3.742917 2.474028 36 37 38 39 40 36 H 0.000000 37 H 2.336603 0.000000 38 H 4.726904 2.457388 0.000000 39 H 6.291853 4.957344 4.303472 0.000000 40 H 4.747473 4.298102 4.956559 2.472116 0.000000 41 H 8.219278 8.790073 10.064983 7.332774 5.455378 42 H 11.095150 12.212084 13.878709 11.571468 9.507763 43 H 9.719465 11.124014 13.085604 11.529173 9.238633 44 H 5.985820 7.000200 8.945357 8.242313 6.075915 45 H 4.836367 5.447336 7.241117 6.598879 4.561280 46 H 5.816688 6.899146 8.475762 6.380793 4.040703 47 H 5.393036 7.007455 8.908456 7.556060 5.157855 48 H 6.714306 8.125851 9.936794 8.085786 5.700233 41 42 43 44 45 41 H 0.000000 42 H 4.287892 0.000000 43 H 4.950477 2.518497 0.000000 44 H 4.475660 5.984603 4.538787 0.000000 45 H 4.538502 7.176798 6.087521 1.771953 0.000000 46 H 3.518061 6.436000 6.082702 4.762076 4.411325 47 H 4.911904 6.909411 6.005917 4.906893 4.853016 48 H 3.563929 5.172169 4.573765 4.424115 4.756256 46 47 48 46 H 0.000000 47 H 1.775960 0.000000 48 H 1.774633 1.771161 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2319097 0.0729737 0.0655472 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.4767587305 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4343025399 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-13308.chk" B after Tr= 0.000058 0.000000 -0.000007 Rot= 1.000000 0.000000 0.000001 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 8.22D-15 for 3641. Iteration 1 A*A^-1 deviation from orthogonality is 3.17D-15 for 3671 3510. Iteration 1 A^-1*A deviation from unit magnitude is 7.99D-15 for 3641. Iteration 1 A^-1*A deviation from orthogonality is 2.36D-15 for 3671 3510. Error on total polarization charges = 0.01037 SCF Done: E(RwB97XD) = -1794.99735037 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 0.000000586 0.000001618 0.000000397 2 9 0.000001095 0.000001527 0.000001548 3 9 -0.000001955 -0.000000509 -0.000000244 4 8 -0.000001436 -0.000000939 0.000002049 5 7 0.000001634 -0.000001473 -0.000000477 6 7 0.000000232 -0.000002028 -0.000000745 7 7 0.000002235 -0.000000130 -0.000001638 8 7 -0.000000986 0.000000616 0.000001099 9 7 -0.000000691 -0.000002897 -0.000001603 10 6 0.000003690 -0.000002411 0.000000091 11 6 0.000001040 0.000000045 -0.000000272 12 6 -0.000001015 0.000000582 0.000001180 13 6 0.000002232 0.000002768 0.000000103 14 6 -0.000001893 0.000000400 0.000001629 15 6 -0.000000826 0.000000871 -0.000000412 16 6 -0.000001136 0.000001334 0.000001114 17 6 0.000001542 0.000001562 0.000002728 18 6 -0.000000078 0.000000088 -0.000001744 19 6 0.000000086 -0.000001667 -0.000002718 20 6 0.000000859 0.000000663 -0.000001585 21 6 -0.000000380 -0.000001380 -0.000000183 22 6 -0.000000592 -0.000001342 -0.000000330 23 6 0.000002378 -0.000003285 -0.000001632 24 6 0.000000405 -0.000003302 0.000000615 25 6 -0.000001747 0.000001300 -0.000000231 26 6 -0.000002729 0.000001891 -0.000001278 27 6 -0.000001287 0.000000430 0.000000289 28 6 0.000001974 -0.000001721 -0.000000651 29 6 -0.000002590 0.000001152 0.000000709 30 6 -0.000002043 0.000001478 0.000003325 31 6 0.000001491 0.000000468 -0.000000656 32 1 0.000002063 -0.000002299 -0.000000961 33 1 0.000002058 -0.000000539 0.000000884 34 1 0.000001081 -0.000000725 -0.000000377 35 1 -0.000000385 0.000002389 0.000000498 36 1 -0.000000295 0.000001841 -0.000000358 37 1 0.000001870 0.000000409 0.000000164 38 1 0.000001080 -0.000001214 -0.000000226 39 1 -0.000001752 -0.000001915 -0.000001191 40 1 -0.000001358 -0.000001660 -0.000000495 41 1 -0.000001367 0.000000007 -0.000001249 42 1 -0.000000713 0.000001091 -0.000000609 43 1 0.000000604 0.000001815 0.000000938 44 1 0.000002394 0.000000809 0.000001098 45 1 0.000001011 -0.000000533 -0.000000422 46 1 -0.000002063 0.000000950 0.000000222 47 1 -0.000002301 0.000002028 0.000001028 48 1 -0.000002019 0.000001837 0.000000580 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003690 RMS 0.000001465 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000003190 RMS 0.000000649 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= 5.02D-10 DEPred=-6.71D-11 R=-7.47D+00 Trust test=-7.47D+00 RLast= 1.53D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 0 0 0 -1 0 0 -1 -1 -1 0 0 -1 0 0 ITU= -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 0 -1 0 0 -1 -1 0 ITU= -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 ITU= 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 0 -1 -1 0 0 0 -1 0 ITU= 0 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 Eigenvalues --- 0.00004 0.00139 0.00222 0.00356 0.00551 Eigenvalues --- 0.00694 0.00787 0.00813 0.00974 0.01160 Eigenvalues --- 0.01341 0.01527 0.01586 0.01610 0.01745 Eigenvalues --- 0.01791 0.01903 0.01992 0.02088 0.02095 Eigenvalues --- 0.02160 0.02176 0.02225 0.02263 0.02308 Eigenvalues --- 0.02386 0.02511 0.02541 0.02728 0.02879 Eigenvalues --- 0.02893 0.03218 0.03320 0.03826 0.04135 Eigenvalues --- 0.04247 0.04520 0.04842 0.05039 0.05204 Eigenvalues --- 0.05313 0.05583 0.05868 0.06054 0.06775 Eigenvalues --- 0.06967 0.07541 0.07890 0.08401 0.09303 Eigenvalues --- 0.10644 0.10717 0.12019 0.12673 0.13291 Eigenvalues --- 0.13376 0.13619 0.14042 0.14588 0.14728 Eigenvalues --- 0.15211 0.15303 0.15542 0.15786 0.15914 Eigenvalues --- 0.16102 0.16633 0.17672 0.18615 0.18926 Eigenvalues --- 0.19414 0.20231 0.20598 0.20921 0.21200 Eigenvalues --- 0.21517 0.21975 0.22011 0.22343 0.22953 Eigenvalues --- 0.23429 0.23491 0.24332 0.25266 0.25737 Eigenvalues --- 0.26554 0.27069 0.27702 0.27904 0.29015 Eigenvalues --- 0.30017 0.30396 0.31134 0.31853 0.32666 Eigenvalues --- 0.33545 0.33694 0.33719 0.34079 0.34287 Eigenvalues --- 0.34679 0.34913 0.35150 0.35251 0.35407 Eigenvalues --- 0.35459 0.35541 0.35788 0.35822 0.36060 Eigenvalues --- 0.36562 0.36773 0.36932 0.37432 0.38227 Eigenvalues --- 0.39604 0.40259 0.41238 0.42092 0.42329 Eigenvalues --- 0.44280 0.44561 0.44928 0.45872 0.46873 Eigenvalues --- 0.47593 0.47654 0.48390 0.48938 0.50236 Eigenvalues --- 0.50702 0.51537 0.52333 0.53613 0.57125 Eigenvalues --- 0.59605 0.63894 1.22487 Eigenvalue 1 is 4.08D-05 Eigenvector: D13 D19 D80 D18 D92 1 0.25678 -0.21393 0.20473 -0.19896 -0.16360 D10 A84 D78 D21 D79 1 -0.16073 -0.15896 0.15385 -0.15133 0.13879 En-DIIS/RFO-DIIS IScMMF= 0 using points: 243 242 241 240 239 RFO step: Lambda=-2.12494613D-10. DidBck=T Rises=F RFO-DIIS coefs: 0.02203 0.05610 0.28427 0.50294 0.13466 Iteration 1 RMS(Cart)= 0.00002950 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27540 0.00000 -0.00001 0.00000 -0.00001 3.27539 R2 3.24657 0.00000 0.00000 0.00000 0.00000 3.24657 R3 2.55986 0.00000 0.00000 0.00000 0.00000 2.55986 R4 2.54147 0.00000 0.00000 0.00000 0.00000 2.54146 R5 2.65406 0.00000 0.00000 0.00000 0.00000 2.65406 R6 1.84110 0.00000 0.00000 0.00000 0.00000 1.84110 R7 2.55559 0.00000 0.00000 0.00000 0.00000 2.55558 R8 2.54013 0.00000 0.00000 0.00000 0.00000 2.54013 R9 2.73568 0.00000 0.00000 0.00000 0.00000 2.73568 R10 2.49454 0.00000 0.00000 0.00000 0.00000 2.49454 R11 2.56896 0.00000 0.00000 0.00000 0.00000 2.56897 R12 2.49730 0.00000 0.00000 0.00000 0.00000 2.49730 R13 2.46222 0.00000 0.00000 0.00000 0.00000 2.46222 R14 2.60716 0.00000 0.00000 0.00000 0.00000 2.60716 R15 2.19182 0.00000 0.00000 0.00000 0.00000 2.19181 R16 2.04249 0.00000 0.00000 0.00000 0.00000 2.04249 R17 2.04181 0.00000 0.00000 0.00000 0.00000 2.04181 R18 2.93580 0.00000 0.00000 0.00000 -0.00001 2.93579 R19 2.06050 0.00000 0.00000 0.00000 0.00000 2.06050 R20 2.06040 0.00000 0.00000 0.00000 0.00000 2.06040 R21 2.95522 0.00000 0.00000 0.00000 0.00000 2.95522 R22 2.88413 0.00000 0.00000 0.00000 0.00000 2.88413 R23 2.90170 0.00000 0.00000 0.00000 0.00000 2.90171 R24 2.84684 0.00000 0.00000 0.00000 0.00000 2.84683 R25 2.06379 0.00000 0.00000 0.00000 0.00000 2.06379 R26 2.06364 0.00000 0.00000 0.00000 0.00000 2.06364 R27 2.06424 0.00000 0.00000 0.00000 0.00000 2.06424 R28 2.06410 0.00000 0.00000 0.00000 0.00000 2.06410 R29 2.58135 0.00000 0.00000 0.00000 0.00000 2.58135 R30 2.04049 0.00000 0.00000 0.00000 0.00000 2.04049 R31 2.78673 0.00000 0.00000 0.00000 0.00000 2.78674 R32 2.71259 0.00000 0.00000 0.00000 0.00000 2.71258 R33 2.64608 0.00000 0.00000 0.00000 0.00000 2.64609 R34 2.64536 0.00000 0.00000 0.00000 0.00000 2.64535 R35 2.61841 0.00000 0.00000 0.00000 0.00000 2.61841 R36 2.04922 0.00000 0.00000 0.00000 0.00000 2.04922 R37 2.64502 0.00000 0.00000 0.00000 0.00000 2.64503 R38 2.04820 0.00000 0.00000 0.00000 0.00000 2.04820 R39 2.64400 0.00000 0.00000 0.00000 0.00000 2.64400 R40 2.61938 0.00000 0.00000 0.00000 0.00000 2.61939 R41 2.04843 0.00000 0.00000 0.00000 0.00000 2.04843 R42 2.04765 0.00000 0.00000 0.00000 0.00000 2.04765 R43 2.63380 0.00000 0.00000 0.00000 0.00000 2.63380 R44 2.63595 0.00000 0.00000 0.00000 0.00000 2.63595 R45 2.61785 0.00000 0.00000 0.00000 0.00000 2.61785 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61717 0.00000 0.00000 0.00000 0.00000 2.61717 R48 2.62746 0.00000 0.00000 0.00000 0.00000 2.62747 R49 2.04688 0.00000 0.00000 0.00000 0.00000 2.04688 R50 2.61597 0.00000 0.00000 0.00000 0.00000 2.61597 R51 2.04730 0.00000 0.00000 0.00000 0.00000 2.04730 A1 1.56332 0.00000 0.00000 0.00000 0.00000 1.56332 A2 1.86062 0.00000 0.00001 0.00000 0.00001 1.86064 A3 1.91279 0.00000 0.00000 0.00000 0.00000 1.91280 A4 2.11298 0.00000 0.00000 0.00000 0.00000 2.11298 A5 2.25554 0.00000 0.00000 0.00000 0.00000 2.25553 A6 1.78837 0.00000 0.00000 0.00000 0.00000 1.78838 A7 1.78572 0.00000 0.00000 0.00000 0.00000 1.78572 A8 1.95767 0.00000 0.00000 0.00000 0.00000 1.95767 A9 2.00894 0.00000 0.00000 0.00000 0.00000 2.00894 A10 2.12277 0.00000 0.00000 0.00000 0.00000 2.12277 A11 2.15146 0.00000 0.00000 0.00000 0.00000 2.15146 A12 1.92894 0.00000 0.00000 0.00000 0.00000 1.92894 A13 2.14437 0.00000 0.00000 0.00000 0.00000 2.14437 A14 2.20985 0.00000 0.00000 0.00000 0.00000 2.20985 A15 1.95450 0.00000 -0.00001 0.00000 -0.00001 1.95449 A16 1.90065 0.00000 0.00000 0.00000 0.00000 1.90065 A17 1.86027 0.00000 0.00001 0.00000 0.00001 1.86028 A18 1.93133 0.00000 0.00001 0.00000 0.00001 1.93133 A19 1.91788 0.00000 -0.00001 0.00000 -0.00001 1.91787 A20 1.89709 0.00000 0.00000 0.00000 0.00001 1.89709 A21 1.91354 0.00000 0.00000 0.00000 0.00000 1.91354 A22 1.92945 0.00000 0.00000 0.00000 0.00000 1.92945 A23 1.86963 0.00000 0.00001 0.00000 0.00001 1.86964 A24 1.91501 0.00000 0.00000 0.00000 0.00000 1.91501 A25 1.90809 0.00000 0.00000 0.00000 0.00001 1.90809 A26 1.92755 0.00000 -0.00001 0.00000 -0.00001 1.92754 A27 1.94413 0.00000 0.00000 0.00000 0.00000 1.94412 A28 1.92663 0.00000 0.00000 0.00000 0.00000 1.92663 A29 1.88490 0.00000 0.00000 0.00000 0.00000 1.88490 A30 1.91483 0.00000 0.00000 0.00000 0.00000 1.91484 A31 1.90222 0.00000 0.00000 0.00000 0.00000 1.90223 A32 1.88994 0.00000 0.00000 0.00000 0.00001 1.88995 A33 1.92285 0.00000 0.00000 0.00000 0.00000 1.92285 A34 1.92531 0.00000 0.00000 0.00000 0.00000 1.92531 A35 1.92877 0.00000 0.00000 0.00000 0.00000 1.92877 A36 1.89866 0.00000 0.00000 0.00000 0.00000 1.89867 A37 1.89667 0.00000 0.00000 0.00000 0.00000 1.89667 A38 1.89083 0.00000 0.00000 0.00000 0.00000 1.89083 A39 1.98477 0.00000 0.00000 0.00000 0.00000 1.98477 A40 2.14639 0.00000 0.00000 0.00000 0.00000 2.14639 A41 2.15193 0.00000 0.00000 0.00000 0.00000 2.15193 A42 1.92595 0.00000 0.00000 0.00000 0.00000 1.92595 A43 2.10975 0.00000 -0.00001 0.00000 -0.00001 2.10973 A44 2.24727 0.00000 0.00001 0.00000 0.00001 2.24728 A45 1.99295 0.00000 0.00000 0.00000 0.00000 1.99295 A46 2.08175 0.00000 0.00000 0.00000 0.00000 2.08175 A47 2.20844 0.00000 0.00000 0.00000 0.00000 2.20844 A48 2.11336 0.00000 0.00000 0.00000 0.00000 2.11336 A49 2.09042 0.00000 0.00001 0.00000 0.00001 2.09043 A50 2.07940 0.00000 -0.00001 0.00000 -0.00001 2.07939 A51 2.10630 0.00000 0.00000 0.00000 0.00000 2.10630 A52 2.10029 0.00000 0.00000 0.00000 0.00000 2.10029 A53 2.07645 0.00000 0.00000 0.00000 0.00000 2.07645 A54 2.08794 0.00000 0.00000 0.00000 0.00000 2.08794 A55 2.09921 0.00000 0.00000 0.00000 0.00000 2.09921 A56 2.09599 0.00000 0.00000 0.00000 0.00000 2.09599 A57 2.09185 0.00000 0.00000 0.00000 0.00000 2.09185 A58 2.09285 0.00000 0.00001 0.00000 0.00001 2.09286 A59 2.09848 0.00000 0.00000 0.00000 0.00000 2.09847 A60 2.08788 0.00000 0.00000 0.00000 0.00000 2.08788 A61 2.09572 0.00000 0.00000 0.00000 0.00000 2.09572 A62 2.09958 0.00000 0.00000 0.00000 0.00000 2.09958 A63 2.10633 0.00000 0.00000 0.00000 0.00000 2.10633 A64 2.08526 0.00000 0.00000 0.00000 0.00000 2.08526 A65 2.09158 0.00000 0.00000 0.00000 0.00000 2.09158 A66 2.09924 0.00000 0.00000 0.00000 0.00000 2.09924 A67 2.13976 0.00000 0.00000 0.00000 0.00000 2.13976 A68 2.04377 0.00000 0.00000 0.00000 0.00000 2.04377 A69 2.09303 0.00000 0.00000 0.00000 0.00000 2.09304 A70 2.08884 0.00000 0.00000 0.00000 0.00000 2.08884 A71 2.10131 0.00000 0.00000 0.00000 0.00000 2.10130 A72 2.06890 0.00000 0.00000 0.00000 0.00000 2.06891 A73 2.07603 0.00000 0.00000 0.00000 0.00000 2.07603 A74 2.13825 0.00000 -0.00001 0.00000 -0.00001 2.13824 A75 2.06201 0.00000 0.00000 0.00000 0.00000 2.06201 A76 2.10255 0.00000 0.00000 0.00000 0.00000 2.10255 A77 2.11863 0.00000 0.00000 0.00000 0.00000 2.11863 A78 2.08163 0.00000 0.00000 0.00000 0.00000 2.08163 A79 2.11829 0.00000 -0.00001 0.00000 0.00000 2.11828 A80 2.08326 0.00000 0.00001 0.00000 0.00001 2.08327 A81 2.08377 0.00000 0.00000 0.00000 0.00000 2.08377 A82 2.05169 0.00000 0.00000 0.00000 0.00000 2.05169 A83 2.14767 0.00000 0.00000 0.00000 0.00000 2.14768 A84 3.14152 0.00000 -0.00002 0.00000 -0.00002 3.14150 A85 3.14190 0.00000 0.00000 0.00000 0.00000 3.14189 D1 0.00025 0.00000 0.00000 0.00000 0.00000 0.00026 D2 3.12762 0.00000 0.00001 0.00000 0.00001 3.12762 D3 0.00808 0.00000 -0.00001 0.00000 -0.00001 0.00807 D4 -3.11310 0.00000 0.00001 0.00000 0.00001 -3.11309 D5 1.26436 0.00000 -0.00001 0.00000 -0.00001 1.26435 D6 -0.84908 0.00000 -0.00001 0.00000 -0.00001 -0.84909 D7 -2.95012 0.00000 0.00000 0.00000 0.00000 -2.95012 D8 0.00508 0.00000 0.00000 0.00000 0.00000 0.00508 D9 3.08668 0.00000 -0.00001 0.00000 -0.00001 3.08666 D10 -0.00609 0.00000 0.00000 0.00000 0.00000 -0.00609 D11 -3.14015 0.00000 0.00000 0.00000 -0.00001 -3.14016 D12 -3.08133 0.00000 0.00001 0.00000 0.00001 -3.08131 D13 0.06780 0.00000 0.00001 0.00000 0.00001 0.06780 D14 -1.58270 0.00000 0.00003 0.00000 0.00002 -1.58268 D15 2.55886 0.00000 0.00003 0.00000 0.00002 2.55888 D16 0.51516 0.00000 0.00002 0.00000 0.00001 0.51518 D17 1.48590 0.00000 0.00002 0.00000 0.00001 1.48591 D18 -0.65572 0.00000 0.00001 0.00000 0.00001 -0.65571 D19 -2.69942 0.00000 0.00001 0.00000 0.00000 -2.69942 D20 -0.00262 0.00000 0.00000 0.00000 0.00000 -0.00262 D21 3.13200 0.00000 -0.00001 0.00000 0.00000 3.13200 D22 -0.00086 0.00000 0.00000 0.00000 0.00000 -0.00086 D23 -3.13535 0.00000 0.00001 0.00000 0.00001 -3.13534 D24 0.00412 0.00000 0.00000 0.00000 0.00000 0.00412 D25 3.13784 0.00000 0.00001 0.00000 0.00001 3.13784 D26 -0.00853 0.00000 0.00000 0.00000 0.00000 -0.00852 D27 -3.13584 0.00000 0.00000 0.00000 0.00000 -3.13584 D28 0.01516 0.00000 -0.00001 0.00000 -0.00001 0.01515 D29 -3.13629 0.00000 -0.00001 0.00000 -0.00001 -3.13630 D30 0.95264 0.00000 0.00000 0.00000 0.00000 0.95264 D31 3.07478 0.00000 0.00000 0.00000 -0.00001 3.07478 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0.00000 0.00001 2.04344 D51 -1.06626 0.00000 0.00001 0.00000 0.00001 -1.06626 D52 -2.13106 0.00000 0.00001 0.00000 0.00001 -2.13105 D53 1.04243 0.00000 0.00000 0.00000 0.00001 1.04244 D54 1.00704 0.00000 0.00000 0.00000 -0.00001 1.00704 D55 3.10351 0.00000 0.00000 0.00000 -0.00001 3.10351 D56 -1.08916 0.00000 -0.00001 0.00000 -0.00001 -1.08917 D57 -1.13155 0.00000 0.00000 0.00000 0.00000 -1.13155 D58 0.96492 0.00000 0.00000 0.00000 0.00000 0.96492 D59 3.05544 0.00000 0.00000 0.00000 -0.00001 3.05543 D60 3.08501 0.00000 -0.00001 0.00000 -0.00001 3.08500 D61 -1.10170 0.00000 -0.00001 0.00000 -0.00001 -1.10171 D62 0.98881 0.00000 -0.00001 0.00000 -0.00001 0.98880 D63 2.36969 0.00000 -0.00002 0.00000 -0.00002 2.36966 D64 -0.78749 0.00000 -0.00002 0.00000 -0.00002 -0.78751 D65 -1.76456 0.00000 -0.00002 0.00000 -0.00003 -1.76459 D66 1.36145 0.00000 -0.00002 0.00000 -0.00002 1.36142 D67 0.30965 0.00000 -0.00002 0.00000 -0.00002 0.30963 D68 -2.84752 0.00000 -0.00001 0.00000 -0.00002 -2.84754 D69 -0.01467 0.00000 0.00001 0.00000 0.00001 -0.01466 D70 3.13763 0.00000 0.00001 0.00000 0.00001 3.13764 D71 3.10445 0.00000 -0.00001 0.00000 -0.00001 3.10445 D72 -0.02644 0.00000 -0.00001 0.00000 -0.00001 -0.02644 D73 2.83194 0.00000 0.00003 0.00000 0.00003 2.83197 D74 -0.30742 0.00000 0.00001 0.00000 0.00001 -0.30741 D75 -0.32084 0.00000 0.00003 0.00000 0.00003 -0.32082 D76 2.82298 0.00000 0.00001 0.00000 0.00001 2.82299 D77 3.13260 0.00000 -0.00001 0.00000 -0.00001 3.13259 D78 -0.02752 0.00000 -0.00003 0.00000 -0.00003 -0.02755 D79 -0.01121 0.00000 0.00001 0.00000 0.00001 -0.01121 D80 3.11186 0.00000 -0.00001 0.00000 -0.00001 3.11185 D81 -3.13624 0.00000 0.00001 0.00000 0.00001 -3.13623 D82 -0.00114 0.00000 -0.00001 0.00000 0.00000 -0.00115 D83 0.00754 0.00000 0.00000 0.00000 0.00000 0.00754 D84 -3.14054 0.00000 -0.00002 0.00000 -0.00002 -3.14057 D85 0.00728 0.00000 0.00000 0.00000 0.00000 0.00728 D86 3.13922 0.00000 -0.00001 0.00000 -0.00001 3.13921 D87 -3.11604 0.00000 0.00001 0.00000 0.00002 -3.11602 D88 0.01590 0.00000 0.00001 0.00000 0.00001 0.01590 D89 3.13800 0.00000 -0.00002 0.00000 -0.00002 3.13798 D90 0.00041 0.00000 -0.00001 0.00000 -0.00001 0.00040 D91 0.00604 0.00000 -0.00001 0.00000 -0.00001 0.00603 D92 -3.13155 0.00000 0.00000 0.00000 0.00000 -3.13155 D93 3.14158 0.00000 0.00002 0.00000 0.00002 -3.14159 D94 0.00315 0.00000 0.00002 0.00000 0.00002 0.00317 D95 -0.00403 0.00000 0.00001 0.00000 0.00001 -0.00401 D96 3.14074 0.00000 0.00001 0.00000 0.00000 3.14074 D97 -0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00001 D98 -3.13509 0.00000 0.00001 0.00000 0.00001 -3.13507 D99 3.13841 0.00000 0.00000 0.00000 0.00000 3.13841 D100 0.00333 0.00000 0.00002 0.00000 0.00002 0.00335 D101 -3.10964 0.00000 -0.00001 0.00000 -0.00001 -3.10965 D102 0.02721 0.00000 -0.00001 0.00000 -0.00001 0.02720 D103 0.00176 0.00000 -0.00001 0.00000 -0.00001 0.00176 D104 3.13861 0.00000 0.00000 0.00000 -0.00001 3.13861 D105 -0.02216 0.00000 0.00001 0.00000 0.00001 -0.02214 D106 3.10871 0.00000 0.00001 0.00000 0.00001 3.10872 D107 -3.13280 0.00000 0.00001 0.00000 0.00001 -3.13280 D108 -0.00194 0.00000 0.00000 0.00000 0.00000 -0.00193 D109 3.13917 0.00000 0.00000 0.00000 0.00000 3.13917 D110 -0.00044 0.00000 0.00001 0.00000 0.00001 -0.00043 D111 0.00235 0.00000 0.00000 0.00000 0.00000 0.00235 D112 -3.13725 0.00000 0.00000 0.00000 0.00000 -3.13725 D113 -3.14043 0.00000 0.00000 0.00000 0.00000 -3.14042 D114 0.00063 0.00000 0.00000 0.00000 0.00000 0.00062 D115 -0.00083 0.00000 0.00000 0.00000 0.00000 -0.00083 D116 3.14022 0.00000 0.00000 0.00000 0.00000 3.14022 D117 0.00069 0.00000 -0.00001 0.00000 -0.00001 0.00069 D118 3.14117 0.00000 -0.00001 0.00000 -0.00001 3.14116 D119 -3.14035 0.00000 0.00000 0.00000 0.00000 -3.14035 D120 0.00012 0.00000 0.00000 0.00000 0.00000 0.00012 D121 3.13176 0.00000 0.00000 0.00000 0.00000 3.13176 D122 0.00071 0.00000 0.00000 0.00000 0.00000 0.00071 D123 -0.00873 0.00000 0.00000 0.00000 0.00000 -0.00873 D124 -3.13979 0.00000 0.00001 0.00000 0.00000 -3.13978 Item Value Threshold Converged? Maximum Force 0.000003 0.000002 NO RMS Force 0.000001 0.000001 YES Maximum Displacement 0.000111 0.000006 NO RMS Displacement 0.000029 0.000004 NO Predicted change in Energy=-3.185902D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992900 7.927705 6.677252 2 9 0 -2.007026 10.812336 2.835646 3 9 0 2.412035 9.469443 -0.000108 4 8 0 1.072983 8.393443 4.471218 5 7 0 1.117246 11.169702 5.084440 6 7 0 2.151748 10.906564 5.914761 7 7 0 2.699659 12.550845 4.462374 8 7 0 -0.511387 7.358183 6.486224 9 7 0 3.789805 4.281875 11.978575 10 6 0 3.071501 11.759331 5.503198 11 6 0 1.464075 12.145306 4.227281 12 6 0 -0.104895 10.396149 5.145309 13 6 0 -0.064487 9.169029 4.193432 14 6 0 -1.365200 8.319449 4.372162 15 6 0 -1.373762 7.104245 3.433537 16 6 0 -1.499387 7.859312 5.800360 17 6 0 -2.209259 7.235673 8.040543 18 6 0 -0.890946 7.007105 7.765328 19 6 0 2.997859 4.744233 11.268421 20 6 0 0.109687 6.428974 8.681391 21 6 0 -0.108383 6.398460 10.064218 22 6 0 0.832838 5.843613 10.916355 23 6 0 2.017519 5.316165 10.389611 24 6 0 2.251280 5.348908 9.010523 25 6 0 1.300597 5.902582 8.167330 26 6 0 0.062454 9.652387 2.751354 27 6 0 1.187980 9.325461 1.997135 28 6 0 1.313257 9.799678 0.701565 29 6 0 0.352937 10.600260 0.105799 30 6 0 -0.775605 10.932571 0.846853 31 6 0 -0.899271 10.457743 2.141287 32 1 0 4.042572 11.816664 5.974306 33 1 0 0.794618 12.524695 3.468781 34 1 0 0.904675 7.946535 5.320419 35 1 0 -2.219801 8.957040 4.135845 36 1 0 -2.757773 7.022061 8.945763 37 1 0 -1.011552 6.825593 10.485837 38 1 0 0.658258 5.825463 11.985910 39 1 0 3.169992 4.940405 8.605420 40 1 0 1.475410 5.924247 7.098175 41 1 0 1.961293 8.705445 2.430148 42 1 0 0.485440 10.953792 -0.909433 43 1 0 -1.558933 11.555841 0.432539 44 1 0 -0.946221 11.045177 4.900693 45 1 0 -0.210301 10.061451 6.177613 46 1 0 -0.494583 6.482334 3.614661 47 1 0 -2.270364 6.502883 3.599947 48 1 0 -1.365044 7.426653 2.389963 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.904180 0.000000 3 F 8.727967 5.419683 0.000000 4 O 4.649183 4.244125 4.789947 0.000000 5 N 5.471827 3.865988 5.515432 2.843522 0.000000 6 N 5.993529 5.175445 6.092515 3.092463 1.352357 7 N 7.660570 5.274613 5.430609 4.464319 2.190560 8 N 2.553184 5.243551 7.421342 2.764461 4.375514 9 N 9.348860 12.642916 13.126232 8.980341 10.105139 10 C 7.268887 5.814127 5.997072 4.048242 2.083779 11 C 6.607204 3.970139 5.092120 3.780070 1.344178 12 C 4.096417 3.020904 5.802503 2.419221 1.447659 13 C 4.035572 2.884008 4.879466 1.404470 2.488590 14 C 2.848913 2.997884 5.891242 2.441316 3.846274 15 C 3.717712 3.808995 5.631726 2.953874 5.045646 16 C 1.733262 4.215160 7.178939 2.944317 4.279952 17 C 1.718012 6.318573 9.539295 4.985341 5.939762 18 C 2.539611 6.326705 8.790608 4.078004 5.342959 19 C 8.191613 11.531802 12.233174 7.951343 9.113999 20 C 3.986078 7.607042 9.482283 4.744749 6.035540 21 C 4.704314 8.679827 10.820079 6.054522 7.004649 22 C 6.078627 9.902065 11.610756 6.935351 7.903122 23 C 6.760625 10.171886 11.196054 6.737149 7.951052 24 C 6.292517 9.279619 9.909396 5.591321 7.112089 25 C 4.975497 7.966989 8.981361 4.462896 6.105766 26 C 5.265206 2.373887 3.622780 2.358822 2.976260 27 C 6.429383 3.622426 2.346917 2.646311 3.596899 28 C 7.599743 4.074808 1.344884 4.030572 4.596192 29 C 7.843542 3.614757 2.351563 4.944227 5.069053 30 C 6.923811 2.342254 3.608203 4.795880 4.647177 31 C 5.599942 1.354619 4.065348 3.685064 3.638045 32 H 8.069448 6.888940 6.622818 4.774534 3.125372 33 H 6.765492 3.343986 4.897325 4.260235 2.133177 34 H 4.127037 4.781728 5.735800 0.974268 3.238778 35 H 2.848853 2.275503 6.230776 3.357461 4.114801 36 H 2.453899 7.229339 10.618155 6.047887 6.865022 37 H 4.432349 8.683923 11.343101 6.555844 7.251080 38 H 6.777332 10.756392 12.649860 7.952177 8.740815 39 H 7.114986 9.724782 9.754066 5.780359 7.444140 40 H 4.914958 7.361382 7.989450 3.627642 5.630117 41 H 6.571666 4.511206 2.587085 2.247756 3.718904 42 H 8.877715 4.500890 2.596523 5.987653 6.030946 43 H 7.363156 2.555095 4.506531 5.765299 5.380634 44 H 4.130822 2.333226 6.146436 3.360554 2.075371 45 H 3.541944 3.867919 6.737311 2.709401 2.045881 46 H 4.208342 4.652233 5.517047 2.615968 5.170074 47 H 3.467273 4.384620 6.609519 3.938439 5.954732 48 H 4.613221 3.474712 4.914444 3.348176 5.237593 6 7 8 9 10 6 N 0.000000 7 N 2.261260 0.000000 8 N 4.473239 6.431992 0.000000 9 N 9.129051 11.227536 7.624293 0.000000 10 C 1.320054 1.359440 5.759647 9.917601 0.000000 11 C 2.203399 1.321513 5.649940 11.283844 2.088243 12 C 2.438240 3.602032 3.345523 9.962257 3.475031 13 C 3.300560 4.376016 2.955635 9.967361 4.273123 14 C 4.630518 5.868214 2.474325 10.036613 5.726810 15 C 5.748332 6.878715 3.182306 10.375252 6.761190 16 C 4.757059 6.436821 1.302951 8.885041 6.015934 17 C 6.083812 8.071668 2.305143 7.760270 7.401894 18 C 5.280944 7.384782 1.379648 6.862052 6.588010 19 C 8.206820 10.361196 6.482049 1.159858 9.080464 20 C 5.645624 7.873079 2.463316 5.387459 6.876479 21 C 6.530634 8.781663 3.726329 4.831208 7.723568 22 C 7.238019 9.493463 4.871029 3.508702 8.325238 23 C 7.162043 9.377529 5.079532 2.595296 8.154894 24 C 6.362483 8.529631 4.247541 3.509266 7.353069 25 C 5.553229 7.738441 2.868480 4.832022 6.673471 26 C 3.993151 4.275921 4.420624 11.308278 4.589796 27 C 4.333189 4.331937 5.187480 11.482003 4.665175 28 C 5.394968 4.861555 6.538540 12.796499 5.476070 29 C 6.088808 5.318988 7.208879 13.881529 6.153532 30 C 5.852671 5.269560 6.681958 13.747362 6.096335 31 C 4.873322 4.766636 5.351280 12.526014 5.363172 32 H 2.099296 2.151366 6.393642 9.637851 1.080837 33 H 3.231558 2.148742 6.124006 12.220139 3.147829 34 H 3.266528 5.015764 1.926263 8.129252 4.389301 35 H 5.106430 6.101077 3.316519 10.930734 6.141691 36 H 6.955554 8.969493 3.347919 7.718636 8.262773 37 H 6.896052 9.101303 4.065799 5.634873 8.114172 38 H 8.056485 10.295712 5.827851 3.491319 9.113731 39 H 6.623558 8.677836 4.887658 3.492278 7.492078 40 H 5.165403 7.235886 2.525475 5.645539 6.256171 41 H 4.125982 4.411602 4.937714 10.681006 4.472407 42 H 7.024844 6.025749 8.283586 14.884020 6.961210 43 H 6.651727 5.946866 7.440752 14.657098 6.869783 44 H 3.262661 3.968828 4.036943 10.875137 4.124938 45 H 2.522416 4.196069 2.737434 9.113479 3.756043 46 H 5.645116 6.910038 3.002210 9.651583 6.643059 47 H 6.656264 7.875453 3.486565 10.576386 7.732280 48 H 6.074686 6.861053 4.184826 11.331530 6.938823 11 12 13 14 15 11 C 0.000000 12 C 2.522696 0.000000 13 C 3.346024 1.553553 0.000000 14 C 4.760564 2.549276 1.563837 0.000000 15 C 5.839148 3.921329 2.560268 1.535517 0.000000 16 C 5.443016 2.968036 2.521212 1.506480 2.487521 17 C 7.220724 4.774865 4.810216 3.917145 4.683997 18 C 6.668210 4.355227 4.256218 3.668889 4.359698 19 C 10.329861 8.891779 8.888884 8.909369 9.277183 20 C 7.372240 5.318685 5.261180 4.931394 5.495142 21 C 8.340785 6.338549 6.491849 6.137531 6.787138 22 C 9.211596 7.410121 7.553891 7.334003 7.902584 23 C 9.215085 7.603525 7.587618 7.528094 7.942606 24 C 8.348061 6.779830 6.569663 6.589191 6.879310 25 C 7.383923 5.594655 5.322123 5.229820 5.568212 26 C 3.218314 2.512412 1.526217 2.538098 3.003518 27 C 3.605732 3.567758 2.533153 3.629262 3.682332 28 C 4.237380 4.702531 3.806446 4.778964 4.684987 29 C 4.539648 5.064379 4.351024 5.133804 5.126153 30 C 4.232515 4.383415 3.849072 4.427621 4.658842 31 C 3.575562 3.107889 2.562996 3.125091 3.625052 32 H 3.131892 4.461679 5.200905 6.636368 7.615712 33 H 1.080477 2.854921 3.538880 4.813003 5.838184 34 H 4.374650 2.655279 1.924544 2.488090 3.075882 35 H 4.872817 2.750070 2.166479 1.092113 2.154499 36 H 8.144675 5.732860 5.869235 4.953817 5.683914 37 H 8.578905 6.487846 6.781076 6.303467 7.067091 38 H 10.039227 8.262409 8.510259 8.263384 8.882988 39 H 8.601677 7.243093 6.914388 7.064445 7.216389 40 H 6.851550 5.129227 4.619246 4.608385 4.789546 41 H 3.912743 3.807849 2.725412 3.871172 3.833174 42 H 5.363139 6.108958 5.433878 6.185457 6.094016 43 H 4.887343 5.066490 4.698357 5.102195 5.371870 44 H 2.733733 1.090368 2.190343 2.807932 4.226853 45 H 3.309046 1.090315 2.180517 2.761886 4.198650 46 H 6.023362 4.220508 2.781778 2.169510 1.092032 47 H 6.795331 4.715393 3.510905 2.171532 1.092348 48 H 5.800460 4.242383 2.824858 2.173982 1.092277 16 17 18 19 20 16 C 0.000000 17 C 2.431309 0.000000 18 C 2.226558 1.365993 0.000000 19 C 7.734897 6.613664 5.702197 0.000000 20 C 3.596572 2.537511 1.474677 4.227601 0.000000 21 C 4.716934 3.034776 2.503547 3.719585 1.400249 22 C 5.972915 4.411630 3.775462 2.453549 2.420879 23 C 6.316443 5.202719 4.266768 1.435437 2.792164 24 C 5.538482 4.939348 3.764799 2.453796 2.421010 25 C 4.155869 3.756633 2.486852 3.720113 1.399861 26 C 3.866640 6.243133 5.748603 10.258997 6.749664 27 C 4.882218 7.240941 6.555056 10.498573 7.364213 28 C 6.137890 8.534802 7.909091 11.834435 8.745734 29 C 6.585736 8.991410 8.551397 12.879938 9.539370 30 C 5.874181 8.214109 7.955369 12.694236 9.079985 31 C 4.527780 6.848286 6.598243 11.451480 7.747383 32 H 6.812062 8.021235 7.118934 8.895974 7.198826 33 H 5.697763 7.609076 7.193417 11.234956 8.049736 34 H 2.453052 4.195353 3.175589 7.072120 3.772417 35 H 2.120050 4.267304 4.329117 9.790065 5.699090 36 H 3.489712 1.079779 2.208777 6.611395 2.940064 37 H 4.822889 2.753567 2.729224 4.584744 2.161136 38 H 6.859519 5.077132 4.648615 2.675366 3.403674 39 H 6.179926 5.875686 4.633381 2.675759 3.403979 40 H 3.778653 4.023019 2.686506 4.593608 2.150935 41 H 4.904138 7.143547 6.283612 9.740674 6.905708 42 H 7.650925 10.059219 9.629240 13.898597 10.611271 43 H 6.517773 8.773169 8.654884 13.585974 9.854574 44 H 3.356356 5.095709 4.951285 9.788035 6.059534 45 H 2.579433 3.930822 3.509009 8.030032 4.423368 46 H 2.771819 4.805836 4.202443 8.590587 5.102915 47 H 2.697430 4.501068 4.416723 9.468502 5.611701 48 H 3.440356 5.716487 5.412517 10.249747 6.538522 21 22 23 24 25 21 C 0.000000 22 C 1.385601 0.000000 23 C 2.407634 1.399689 0.000000 24 C 2.789237 2.426706 1.399143 0.000000 25 C 2.414395 2.789160 2.407571 1.386120 0.000000 26 C 8.005949 9.042538 8.998226 7.904941 6.702748 27 C 8.679039 9.581329 9.337893 8.132109 7.056917 28 C 10.062237 10.964633 10.698417 9.472488 8.421708 29 C 10.818412 11.820495 11.681151 10.510686 9.378407 30 C 10.293841 11.396466 11.419711 10.343347 9.121446 31 C 8.937344 10.064403 10.147825 9.122093 7.867789 32 H 7.957056 8.390683 8.114940 7.366085 6.877801 33 H 9.046875 10.005231 10.067585 9.182847 8.135401 34 H 5.091802 5.978455 5.818417 4.709339 3.526953 35 H 6.793381 8.061473 8.385729 7.534698 6.162449 36 H 2.942632 4.261978 5.272399 5.281500 4.281303 37 H 1.084398 2.133402 3.385691 3.873399 3.401978 38 H 2.146850 1.083862 2.157578 3.408482 3.872996 39 H 3.873211 3.408591 2.157019 1.083982 2.147638 40 H 3.395687 3.872711 3.390752 2.142443 1.083569 41 H 8.239221 9.026582 8.651210 7.392684 6.419331 42 H 11.896415 12.887353 12.720004 11.529894 10.419540 43 H 11.021430 12.176227 12.282828 11.252802 9.998162 44 H 6.996852 8.149202 8.469567 7.717655 6.493488 45 H 5.341684 6.429149 6.724719 6.024352 4.851594 46 H 6.461654 7.448808 7.319191 6.159525 4.928040 47 H 6.817028 7.974605 8.117499 7.145017 5.828646 48 H 7.844142 8.946287 8.938135 7.824745 6.542660 26 27 28 29 30 26 C 0.000000 27 C 1.393748 0.000000 28 C 2.405792 1.385308 0.000000 29 C 2.825208 2.428902 1.384949 0.000000 30 C 2.443018 2.785968 2.380735 1.390395 0.000000 31 C 1.394882 2.378962 2.720502 2.394065 1.384310 32 H 5.559933 5.492966 6.270501 7.037927 7.091348 33 H 3.049741 3.543384 3.918186 3.899767 3.446007 34 H 3.196774 3.609143 4.993485 5.876984 5.634940 35 H 2.758444 4.040147 4.998681 5.055731 4.099499 36 H 7.296781 8.316132 9.604960 10.031201 9.209421 37 H 8.304607 9.118407 10.487226 11.129022 10.480122 38 H 10.013858 10.597462 11.981646 12.807378 12.337630 39 H 8.132014 8.174748 9.462078 10.593078 10.567362 40 H 5.898333 6.137710 7.480768 8.486364 8.320421 41 H 2.146034 1.081634 2.145996 3.402901 3.867496 42 H 3.908188 3.404874 2.147690 1.083161 2.162227 43 H 3.410123 3.868862 3.377271 2.162207 1.083386 44 H 2.752626 3.992854 4.928406 4.987662 4.058991 45 H 3.461356 4.469146 5.690067 6.121640 5.430969 46 H 3.332390 3.678420 4.770659 5.476104 5.248271 47 H 4.010178 4.743005 5.666729 5.989931 5.425493 48 H 2.668754 3.205888 3.956670 4.270907 3.875576 31 32 33 34 35 31 C 0.000000 32 H 6.400040 0.000000 33 H 2.983922 4.162711 0.000000 34 H 4.434780 5.025123 4.939658 0.000000 35 H 2.823857 7.125637 4.718035 3.490944 0.000000 36 H 7.845944 8.835297 8.537903 5.235580 5.212377 37 H 9.101464 8.414801 9.218519 5.622275 6.806272 38 H 10.990929 9.137147 10.836964 6.999174 8.928243 39 H 9.422576 7.413980 9.463029 4.995969 8.072195 40 H 7.124777 6.524874 7.563193 2.752418 5.623862 41 H 3.367019 5.154848 4.126325 3.169551 4.522638 42 H 3.386795 7.796384 4.661769 6.930398 6.063017 43 H 2.135601 7.883912 3.961900 6.556511 4.572197 44 H 2.821632 5.160997 2.696268 3.633672 2.562678 45 H 4.113837 4.605327 3.796736 2.539847 3.070282 46 H 4.258930 7.389775 6.180084 2.647908 3.061401 47 H 4.432664 8.586444 6.758220 3.889092 2.512495 48 H 3.076734 7.833391 5.640746 3.742923 2.474024 36 37 38 39 40 36 H 0.000000 37 H 2.336603 0.000000 38 H 4.726902 2.457385 0.000000 39 H 6.291862 4.957340 4.303470 0.000000 40 H 4.747485 4.298099 4.956556 2.472112 0.000000 41 H 8.219283 8.790096 10.065028 7.332834 5.455422 42 H 11.095127 12.212092 13.878743 11.571520 9.507794 43 H 9.719433 11.124014 13.085624 11.529211 9.238658 44 H 5.985798 7.000214 8.945394 8.242357 6.075949 45 H 4.836338 5.447346 7.241153 6.598919 4.561306 46 H 5.816699 6.899141 8.475750 6.380778 4.040694 47 H 5.393039 7.007442 8.908429 7.556029 5.157834 48 H 6.714306 8.125848 9.936788 8.085783 5.700234 41 42 43 44 45 41 H 0.000000 42 H 4.287891 0.000000 43 H 4.950474 2.518494 0.000000 44 H 4.475665 5.984611 4.538788 0.000000 45 H 4.538509 7.176807 6.087520 1.771954 0.000000 46 H 3.518042 6.435977 6.082698 4.762079 4.411305 47 H 4.911887 6.909381 6.005913 4.906907 4.853003 48 H 3.563909 5.172138 4.573761 4.424126 4.756247 46 47 48 46 H 0.000000 47 H 1.775961 0.000000 48 H 1.774634 1.771162 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2319118 0.0729732 0.0655470 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.4771033440 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4346471217 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-13308.chk" B after Tr= -0.000046 0.000004 0.000002 Rot= 1.000000 0.000000 0.000000 0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 7.44D-15 for 3667. Iteration 1 A*A^-1 deviation from orthogonality is 2.17D-15 for 1109 589. Iteration 1 A^-1*A deviation from unit magnitude is 7.22D-15 for 3667. Iteration 1 A^-1*A deviation from orthogonality is 2.45D-15 for 2932 913. Error on total polarization charges = 0.01037 SCF Done: E(RwB97XD) = -1794.99735037 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 0.000000048 0.000001993 0.000001186 2 9 0.000000437 0.000001779 0.000001273 3 9 -0.000001480 -0.000000581 -0.000000709 4 8 -0.000000332 -0.000000200 -0.000000521 5 7 0.000001574 -0.000000200 0.000000206 6 7 0.000001477 -0.000001243 -0.000000573 7 7 0.000002357 -0.000001243 -0.000000189 8 7 -0.000000468 0.000000436 0.000000222 9 7 -0.000000016 -0.000003205 -0.000001932 10 6 0.000002158 -0.000001607 -0.000000721 11 6 0.000001790 -0.000000846 0.000000005 12 6 0.000001224 0.000000439 0.000000379 13 6 -0.000000254 0.000000182 0.000000134 14 6 -0.000000877 0.000001144 0.000000451 15 6 -0.000001723 0.000001420 0.000000404 16 6 -0.000000049 0.000001207 0.000000543 17 6 0.000000457 0.000001091 0.000000844 18 6 -0.000000071 0.000000426 0.000000491 19 6 0.000000154 -0.000002480 -0.000001442 20 6 -0.000000182 -0.000000222 -0.000000272 21 6 0.000000384 -0.000000275 -0.000000336 22 6 0.000000596 -0.000001123 -0.000000287 23 6 -0.000000380 -0.000001733 -0.000001178 24 6 -0.000000323 -0.000001802 -0.000001282 25 6 -0.000000853 -0.000000869 -0.000000750 26 6 -0.000000370 0.000000566 0.000000408 27 6 -0.000000853 0.000000052 -0.000000312 28 6 -0.000001288 0.000000178 -0.000000263 29 6 -0.000000740 0.000000688 0.000000409 30 6 -0.000000223 0.000001388 0.000000622 31 6 -0.000000176 0.000001224 0.000000891 32 1 0.000002290 -0.000002432 -0.000000972 33 1 0.000001667 0.000000010 0.000000391 34 1 -0.000000475 -0.000000407 -0.000000230 35 1 -0.000000158 0.000001680 0.000001126 36 1 0.000000353 0.000001418 0.000001049 37 1 0.000000926 0.000000098 0.000000250 38 1 0.000000953 -0.000001143 -0.000000586 39 1 -0.000001068 -0.000002224 -0.000001573 40 1 -0.000001021 -0.000000971 -0.000000851 41 1 -0.000001048 -0.000000709 -0.000000608 42 1 -0.000000987 0.000000809 0.000000324 43 1 -0.000000040 0.000001899 0.000001181 44 1 0.000001255 0.000000937 0.000000909 45 1 0.000001272 0.000000232 0.000000462 46 1 -0.000001949 0.000000698 0.000000067 47 1 -0.000002022 0.000001945 0.000000746 48 1 -0.000001946 0.000001573 0.000000612 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003205 RMS 0.000001084 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000000359 RMS 0.000000081 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= -4.91D-10 DEPred=-3.19D-10 R= 1.54D+00 Trust test= 1.54D+00 RLast= 1.30D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 -1 0 0 0 -1 0 0 -1 -1 -1 0 0 -1 0 ITU= 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 0 -1 0 0 -1 -1 ITU= 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 ITU= -1 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 0 -1 -1 0 0 0 -1 ITU= 0 0 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 Eigenvalues --- 0.00006 0.00330 0.00345 0.00565 0.00636 Eigenvalues --- 0.00798 0.00963 0.01136 0.01339 0.01422 Eigenvalues --- 0.01496 0.01562 0.01658 0.01709 0.01827 Eigenvalues --- 0.01925 0.02007 0.02076 0.02121 0.02124 Eigenvalues --- 0.02210 0.02264 0.02288 0.02353 0.02397 Eigenvalues --- 0.02502 0.02530 0.02657 0.02855 0.02976 Eigenvalues --- 0.03275 0.03577 0.03759 0.04082 0.04364 Eigenvalues --- 0.04503 0.04780 0.04987 0.05118 0.05217 Eigenvalues --- 0.05412 0.05634 0.06139 0.06776 0.07132 Eigenvalues --- 0.07241 0.08257 0.08559 0.08849 0.09870 Eigenvalues --- 0.11024 0.11630 0.12296 0.12618 0.13141 Eigenvalues --- 0.13440 0.14002 0.14330 0.14454 0.15010 Eigenvalues --- 0.15213 0.15378 0.15596 0.15777 0.15957 Eigenvalues --- 0.16330 0.17379 0.17643 0.18584 0.18983 Eigenvalues --- 0.19711 0.20493 0.20821 0.21029 0.21240 Eigenvalues --- 0.21700 0.22168 0.22353 0.22940 0.23047 Eigenvalues --- 0.23505 0.23951 0.24450 0.25207 0.26821 Eigenvalues --- 0.27100 0.27611 0.28254 0.28921 0.29199 Eigenvalues --- 0.30796 0.31349 0.31629 0.32330 0.33088 Eigenvalues --- 0.33357 0.34006 0.34139 0.34478 0.34656 Eigenvalues --- 0.34719 0.35032 0.35296 0.35323 0.35501 Eigenvalues --- 0.35548 0.35740 0.35858 0.36065 0.36433 Eigenvalues --- 0.36851 0.37356 0.37649 0.38040 0.38917 Eigenvalues --- 0.39935 0.40666 0.41662 0.42235 0.43151 Eigenvalues --- 0.43939 0.44673 0.46085 0.46432 0.47014 Eigenvalues --- 0.47172 0.48028 0.48441 0.49214 0.50986 Eigenvalues --- 0.51628 0.53462 0.54720 0.55168 0.56957 Eigenvalues --- 0.59566 0.65782 1.23327 Eigenvalue 1 is 6.08D-05 Eigenvector: D56 D55 D54 D59 D58 1 -0.27955 -0.26842 -0.26075 -0.25477 -0.24364 D62 D57 D61 D60 D75 1 -0.23743 -0.23597 -0.22630 -0.21863 -0.14667 En-DIIS/RFO-DIIS IScMMF= 0 using points: 244 243 242 241 240 RFO step: Lambda=-3.42180959D-12. DidBck=T Rises=F RFO-DIIS coefs: 0.34394 0.03019 0.03432 0.74414 -0.15259 Iteration 1 RMS(Cart)= 0.00001260 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27539 0.00000 0.00000 0.00000 0.00000 3.27539 R2 3.24657 0.00000 0.00000 0.00000 0.00000 3.24657 R3 2.55986 0.00000 0.00000 0.00000 0.00000 2.55986 R4 2.54146 0.00000 0.00000 0.00000 0.00000 2.54146 R5 2.65406 0.00000 0.00000 0.00000 0.00000 2.65407 R6 1.84110 0.00000 0.00000 0.00000 0.00000 1.84110 R7 2.55558 0.00000 0.00000 0.00000 0.00000 2.55558 R8 2.54013 0.00000 0.00000 0.00000 0.00000 2.54013 R9 2.73568 0.00000 0.00000 0.00000 0.00000 2.73568 R10 2.49454 0.00000 0.00000 0.00000 0.00000 2.49454 R11 2.56897 0.00000 0.00000 0.00000 0.00000 2.56897 R12 2.49730 0.00000 0.00000 0.00000 0.00000 2.49730 R13 2.46222 0.00000 0.00000 0.00000 0.00000 2.46222 R14 2.60716 0.00000 0.00000 0.00000 0.00000 2.60716 R15 2.19181 0.00000 0.00000 0.00000 0.00000 2.19182 R16 2.04249 0.00000 0.00000 0.00000 0.00000 2.04249 R17 2.04181 0.00000 0.00000 0.00000 0.00000 2.04180 R18 2.93579 0.00000 0.00000 0.00000 0.00000 2.93579 R19 2.06050 0.00000 0.00000 0.00000 0.00000 2.06050 R20 2.06040 0.00000 0.00000 0.00000 0.00000 2.06039 R21 2.95522 0.00000 0.00000 0.00001 0.00001 2.95523 R22 2.88413 0.00000 0.00000 0.00000 0.00000 2.88413 R23 2.90171 0.00000 0.00000 0.00000 0.00000 2.90171 R24 2.84683 0.00000 0.00000 0.00000 0.00000 2.84683 R25 2.06379 0.00000 0.00000 0.00000 0.00000 2.06379 R26 2.06364 0.00000 0.00000 0.00000 0.00000 2.06364 R27 2.06424 0.00000 0.00000 0.00000 0.00000 2.06424 R28 2.06410 0.00000 0.00000 0.00000 0.00000 2.06410 R29 2.58135 0.00000 0.00000 0.00000 0.00000 2.58135 R30 2.04049 0.00000 0.00000 0.00000 0.00000 2.04049 R31 2.78674 0.00000 0.00000 0.00000 0.00000 2.78674 R32 2.71258 0.00000 0.00000 0.00000 0.00000 2.71258 R33 2.64609 0.00000 0.00000 0.00000 0.00000 2.64609 R34 2.64535 0.00000 0.00000 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Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000063 0.000006 NO RMS Displacement 0.000013 0.000004 NO Predicted change in Energy=-8.501325D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992910 7.927693 6.677244 2 9 0 -2.007023 10.812339 2.835654 3 9 0 2.412039 9.469451 -0.000103 4 8 0 1.072982 8.393439 4.471217 5 7 0 1.117246 11.169698 5.084436 6 7 0 2.151753 10.906554 5.914750 7 7 0 2.699659 12.550843 4.462372 8 7 0 -0.511396 7.358172 6.486222 9 7 0 3.789811 4.281890 11.978576 10 6 0 3.071507 11.759323 5.503191 11 6 0 1.464075 12.145304 4.227282 12 6 0 -0.104895 10.396144 5.145309 13 6 0 -0.064490 9.169026 4.193431 14 6 0 -1.365206 8.319441 4.372159 15 6 0 -1.373761 7.104237 3.433533 16 6 0 -1.499393 7.859305 5.800358 17 6 0 -2.209270 7.235661 8.040537 18 6 0 -0.890954 7.007097 7.765327 19 6 0 2.997868 4.744249 11.268418 20 6 0 0.109680 6.428972 8.681393 21 6 0 -0.108380 6.398474 10.064222 22 6 0 0.832848 5.843635 10.916357 23 6 0 2.017526 5.316178 10.389611 24 6 0 2.251274 5.348904 9.010520 25 6 0 1.300584 5.902570 8.167328 26 6 0 0.062456 9.652386 2.751356 27 6 0 1.187981 9.325460 1.997137 28 6 0 1.313262 9.799687 0.701570 29 6 0 0.352944 10.600275 0.105808 30 6 0 -0.775598 10.932585 0.846863 31 6 0 -0.899266 10.457753 2.141294 32 1 0 4.042580 11.816656 5.974297 33 1 0 0.794612 12.524700 3.468792 34 1 0 0.904676 7.946524 5.320416 35 1 0 -2.219809 8.957027 4.135842 36 1 0 -2.757785 7.022052 8.945758 37 1 0 -1.011544 6.825613 10.485844 38 1 0 0.658274 5.825496 11.985914 39 1 0 3.169982 4.940398 8.605410 40 1 0 1.475390 5.924225 7.098172 41 1 0 1.961291 8.705437 2.430147 42 1 0 0.485448 10.953812 -0.909421 43 1 0 -1.558925 11.555859 0.432551 44 1 0 -0.946223 11.045169 4.900696 45 1 0 -0.210295 10.061446 6.177613 46 1 0 -0.494572 6.482338 3.614645 47 1 0 -2.270354 6.502864 3.599953 48 1 0 -1.365062 7.426647 2.389960 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.904178 0.000000 3 F 8.727970 5.419685 0.000000 4 O 4.649189 4.244122 4.789946 0.000000 5 N 5.471838 3.865978 5.515421 2.843521 0.000000 6 N 5.993544 5.175435 6.092495 3.092456 1.352357 7 N 7.660582 5.274605 5.430597 4.464321 2.190560 8 N 2.553185 5.243549 7.421347 2.764467 4.375523 9 N 9.348867 12.642906 13.126226 8.980336 10.105131 10 C 7.268902 5.814120 5.997054 4.048239 2.083782 11 C 6.607213 3.970131 5.092112 3.780072 1.344177 12 C 4.096426 3.020896 5.802498 2.419219 1.447660 13 C 4.035576 2.884003 4.879466 1.404472 2.488590 14 C 2.848912 2.997885 5.891247 2.441321 3.846280 15 C 3.717712 3.809002 5.631730 2.953875 5.045648 16 C 1.733263 4.215159 7.178943 2.944322 4.279959 17 C 1.718013 6.318570 9.539298 4.985346 5.939771 18 C 2.539614 6.326701 8.790612 4.078008 5.342966 19 C 8.191619 11.531789 12.233165 7.951334 9.113987 20 C 3.986081 7.607036 9.482286 4.744751 6.035542 21 C 4.704322 8.679818 10.820077 6.054520 7.004642 22 C 6.078635 9.902053 11.610750 6.935344 7.903109 23 C 6.760632 10.171874 11.196047 6.737142 7.951042 24 C 6.292519 9.279611 9.909394 5.591318 7.112088 25 C 4.975497 7.966984 8.981364 4.462899 6.105773 26 C 5.265209 2.373887 3.622780 2.358820 2.976253 27 C 6.429386 3.622426 2.346918 2.646310 3.596893 28 C 7.599747 4.074810 1.344884 4.030572 4.596180 29 C 7.843545 3.614758 2.351564 4.944226 5.069037 30 C 6.923813 2.342255 3.608205 4.795879 4.647162 31 C 5.599945 1.354619 4.065350 3.685064 3.638031 32 H 8.069466 6.888935 6.622801 4.774534 3.125377 33 H 6.765498 3.343980 4.897331 4.260242 2.133174 34 H 4.127047 4.781729 5.735798 0.974268 3.238784 35 H 2.848848 2.275511 6.230782 3.357467 4.114813 36 H 2.453900 7.229335 10.618158 6.047892 6.865030 37 H 4.432362 8.683914 11.343099 6.555842 7.251071 38 H 6.777342 10.756378 12.649851 7.952169 8.740798 39 H 7.114985 9.724771 9.754059 5.780351 7.444137 40 H 4.914953 7.361380 7.989459 3.627650 5.630132 41 H 6.571668 4.511207 2.587085 2.247754 3.718904 42 H 8.877717 4.500890 2.596525 5.987652 6.030929 43 H 7.363158 2.555097 4.506534 5.765298 5.380618 44 H 4.130824 2.333218 6.146434 3.360553 2.075373 45 H 3.541960 3.867914 6.737304 2.709397 2.045879 46 H 4.208355 4.652230 5.517033 2.615961 5.170067 47 H 3.467268 4.384640 6.609528 3.938435 5.954735 48 H 4.613214 3.474719 4.914463 3.348190 5.237603 6 7 8 9 10 6 N 0.000000 7 N 2.261258 0.000000 8 N 4.473249 6.432003 0.000000 9 N 9.129041 11.227526 7.624294 0.000000 10 C 1.320053 1.359441 5.759658 9.917589 0.000000 11 C 2.203395 1.321513 5.649949 11.283833 2.088244 12 C 2.438241 3.602034 3.345529 9.962248 3.475034 13 C 3.300557 4.376018 2.955639 9.967357 4.273123 14 C 4.630523 5.868222 2.474326 10.036613 5.726817 15 C 5.748330 6.878718 3.182304 10.375253 6.761191 16 C 4.757067 6.436829 1.302951 8.885041 6.015943 17 C 6.083827 8.071679 2.305142 7.760276 7.401908 18 C 5.280954 7.384791 1.379648 6.862054 6.588019 19 C 8.206807 10.361183 6.482047 1.159859 9.080447 20 C 5.645629 7.873083 2.463316 5.387462 6.876483 21 C 6.530629 8.781655 3.726330 4.831208 7.723561 22 C 7.238007 9.493448 4.871028 3.508702 8.325222 23 C 7.162032 9.377518 5.079531 2.595296 8.154881 24 C 6.362482 8.529632 4.247539 3.509270 7.353068 25 C 5.553238 7.738452 2.868479 4.832025 6.673480 26 C 3.993140 4.275917 4.420627 11.308271 4.589789 27 C 4.333175 4.331934 5.187483 11.481996 4.665166 28 C 5.394949 4.861542 6.538545 12.796494 5.476054 29 C 6.088786 5.318969 7.208882 13.881522 6.153512 30 C 5.852653 5.269542 6.681961 13.747354 6.096319 31 C 4.873305 4.766622 5.351284 12.526007 5.363158 32 H 2.099299 2.151368 6.393656 9.637840 1.080838 33 H 3.231554 2.148741 6.124014 12.220130 3.147830 34 H 3.266529 5.015771 1.926272 8.129246 4.389304 35 H 5.106440 6.101090 3.316519 10.930733 6.141704 36 H 6.955568 8.969502 3.347918 7.718645 8.262786 37 H 6.896045 9.101291 4.065802 5.634872 8.114162 38 H 8.056467 10.295690 5.827851 3.491317 9.113709 39 H 6.623554 8.677837 4.887652 3.492287 7.492076 40 H 5.165419 7.235906 2.525471 5.645543 6.256190 41 H 4.125972 4.411606 4.937716 10.680999 4.472404 42 H 7.024822 6.025728 8.283590 14.884013 6.961188 43 H 6.651709 5.946846 7.440754 14.657090 6.869766 44 H 3.262663 3.968833 4.036943 10.875125 4.124944 45 H 2.522415 4.196067 2.737442 9.113467 3.756042 46 H 5.645105 6.910029 3.002219 9.651593 6.643048 47 H 6.656260 7.875458 3.486550 10.576372 7.732279 48 H 6.074692 6.861066 4.184829 11.331539 6.938834 11 12 13 14 15 11 C 0.000000 12 C 2.522697 0.000000 13 C 3.346025 1.553552 0.000000 14 C 4.760572 2.549282 1.563842 0.000000 15 C 5.839152 3.921332 2.560271 1.535517 0.000000 16 C 5.443023 2.968041 2.521216 1.506480 2.487523 17 C 7.220732 4.774871 4.810218 3.917144 4.683997 18 C 6.668215 4.355230 4.256221 3.668889 4.359699 19 C 10.329847 8.891767 8.888876 8.909366 9.277182 20 C 7.372241 5.318683 5.261181 4.931395 5.495144 21 C 8.340776 6.338540 6.491847 6.137533 6.787144 22 C 9.211580 7.410108 7.553884 7.334002 7.902588 23 C 9.215072 7.603514 7.587612 7.528093 7.942606 24 C 8.348060 6.779825 6.569660 6.589189 6.879306 25 C 7.383930 5.594656 5.322125 5.229819 5.568208 26 C 3.218312 2.512408 1.526216 2.538103 3.003522 27 C 3.605731 3.567755 2.533153 3.629266 3.682334 28 C 4.237370 4.702526 3.806446 4.778969 4.684994 29 C 4.539633 5.064371 4.351021 5.133809 5.126162 30 C 4.232500 4.383406 3.849070 4.427626 4.658853 31 C 3.575549 3.107881 2.562994 3.125098 3.625065 32 H 3.131894 4.461684 5.200908 6.636377 7.615715 33 H 1.080476 2.854921 3.538885 4.813013 5.838193 34 H 4.374657 2.655285 1.924549 2.488097 3.075882 35 H 4.872830 2.750081 2.166486 1.092112 2.154499 36 H 8.144681 5.732864 5.869237 4.953817 5.683916 37 H 8.578893 6.487836 6.781073 6.303470 7.067101 38 H 10.039206 8.262393 8.510251 8.263383 8.882993 39 H 8.601675 7.243086 6.914381 7.064438 7.216378 40 H 6.851566 5.129233 4.619251 4.608383 4.789537 41 H 3.912748 3.807849 2.725412 3.871174 3.833170 42 H 5.363122 6.108949 5.433875 6.185461 6.094025 43 H 4.887326 5.066481 4.698354 5.102200 5.371882 44 H 2.733737 1.090367 2.190341 2.807934 4.226855 45 H 3.309043 1.090314 2.180516 2.761895 4.198655 46 H 6.023355 4.220505 2.781772 2.169512 1.092032 47 H 6.795338 4.715397 3.510908 2.171531 1.092348 48 H 5.800473 4.242391 2.824868 2.173982 1.092277 16 17 18 19 20 16 C 0.000000 17 C 2.431308 0.000000 18 C 2.226558 1.365993 0.000000 19 C 7.734896 6.613671 5.702199 0.000000 20 C 3.596572 2.537513 1.474678 4.227603 0.000000 21 C 4.716936 3.034785 2.503550 3.719587 1.400249 22 C 5.972916 4.411639 3.775464 2.453550 2.420879 23 C 6.316443 5.202726 4.266770 1.435436 2.792166 24 C 5.538479 4.939349 3.764798 2.453797 2.421011 25 C 4.155867 3.756632 2.486851 3.720113 1.399862 26 C 3.866643 6.243135 5.748604 10.258987 6.749664 27 C 4.882221 7.240943 6.555058 10.498564 7.364214 28 C 6.137895 8.534805 7.909096 11.834426 8.745737 29 C 6.585740 8.991412 8.551400 12.879927 9.539371 30 C 5.874185 8.214110 7.955370 12.694226 9.079984 31 C 4.527784 6.848288 6.598245 11.451471 7.747383 32 H 6.812074 8.021252 7.118947 8.895959 7.198834 33 H 5.697769 7.609080 7.193420 11.234943 8.049736 34 H 2.453060 4.195360 3.175595 7.072111 3.772420 35 H 2.120049 4.267301 4.329116 9.790061 5.699089 36 H 3.489711 1.079779 2.208777 6.611405 2.940066 37 H 4.822893 2.753582 2.729229 4.584745 2.161137 38 H 6.859520 5.077143 4.648618 2.675368 3.403675 39 H 6.179920 5.875685 4.633378 2.675763 3.403980 40 H 3.778649 4.023013 2.686501 4.593608 2.150934 41 H 4.904140 7.143549 6.283614 9.740664 6.905710 42 H 7.650928 10.059220 9.629242 13.898587 10.611272 43 H 6.517776 8.773170 8.654884 13.585964 9.854573 44 H 3.356355 5.095708 4.951282 9.788020 6.059528 45 H 2.579442 3.930833 3.509014 8.030018 4.423366 46 H 2.771830 4.805851 4.202458 8.590596 5.102930 47 H 2.697423 4.501056 4.416711 9.468487 5.611689 48 H 3.440356 5.716483 5.412520 10.249753 6.538528 21 22 23 24 25 21 C 0.000000 22 C 1.385601 0.000000 23 C 2.407637 1.399691 0.000000 24 C 2.789239 2.426707 1.399143 0.000000 25 C 2.414397 2.789160 2.407572 1.386120 0.000000 26 C 8.005945 9.042529 8.998218 7.904936 6.702748 27 C 8.679036 9.581321 9.337885 8.132104 7.056919 28 C 10.062236 10.964626 10.698410 9.472486 8.421712 29 C 10.818409 11.820486 11.681143 10.510682 9.378409 30 C 10.293836 11.396457 11.419702 10.343343 9.121447 31 C 8.937339 10.064394 10.147817 9.122089 7.867790 32 H 7.957051 8.390669 8.114928 7.366088 6.877815 33 H 9.046864 10.005215 10.067574 9.182846 8.135408 34 H 5.091802 5.978450 5.818409 4.709333 3.526953 35 H 6.793381 8.061471 8.385726 7.534694 6.162447 36 H 2.942644 4.261991 5.272410 5.281504 4.281303 37 H 1.084397 2.133402 3.385693 3.873401 3.401979 38 H 2.146850 1.083862 2.157581 3.408484 3.872997 39 H 3.873213 3.408594 2.157021 1.083982 2.147636 40 H 3.395687 3.872711 3.390752 2.142443 1.083568 41 H 8.239218 9.026575 8.651202 7.392679 6.419333 42 H 11.896411 12.887344 12.719996 11.529890 10.419543 43 H 11.021424 12.176218 12.282819 11.252798 9.998162 44 H 6.996839 8.149186 8.469553 7.717647 6.493485 45 H 5.341674 6.429135 6.724706 6.024345 4.851594 46 H 6.461673 7.448824 7.319202 6.159529 4.928046 47 H 6.817023 7.974598 8.117486 7.144996 5.828625 48 H 7.844150 8.946294 8.938142 7.824750 6.542664 26 27 28 29 30 26 C 0.000000 27 C 1.393748 0.000000 28 C 2.405792 1.385309 0.000000 29 C 2.825208 2.428902 1.384949 0.000000 30 C 2.443018 2.785970 2.380736 1.390395 0.000000 31 C 1.394884 2.378964 2.720504 2.394065 1.384309 32 H 5.559928 5.492959 6.270486 7.037908 7.091333 33 H 3.049747 3.543395 3.918190 3.899761 3.445998 34 H 3.196775 3.609142 4.993485 5.876983 5.634941 35 H 2.758453 4.040153 4.998689 5.055739 4.099507 36 H 7.296782 8.316134 9.604963 10.031202 9.209421 37 H 8.304603 9.118404 10.487224 11.129018 10.480117 38 H 10.013848 10.597453 11.981637 12.807367 12.337618 39 H 8.132005 8.174740 9.462072 10.593071 10.567354 40 H 5.898337 6.137716 7.480776 8.486370 8.320426 41 H 2.146034 1.081635 2.145998 3.402902 3.867498 42 H 3.908186 3.404874 2.147690 1.083161 2.162226 43 H 3.410123 3.868863 3.377272 2.162208 1.083386 44 H 2.752625 3.992854 4.928404 4.987656 4.058985 45 H 3.461352 4.469142 5.690061 6.121632 5.430962 46 H 3.332380 3.678405 4.770648 5.476096 5.248266 47 H 4.010188 4.743010 5.666743 5.989951 5.425516 48 H 2.668769 3.205905 3.956690 4.270926 3.875593 31 32 33 34 35 31 C 0.000000 32 H 6.400028 0.000000 33 H 2.983914 4.162713 0.000000 34 H 4.434782 5.025129 4.939668 0.000000 35 H 2.823868 7.125652 4.718049 3.490952 0.000000 36 H 7.845945 8.835314 8.537905 5.235587 5.212374 37 H 9.101459 8.414793 9.218504 5.622276 6.806273 38 H 10.990918 9.137126 10.836941 6.999167 8.928241 39 H 9.422568 7.413981 9.463027 4.995958 8.072187 40 H 7.124781 6.524899 7.563209 2.752421 5.623858 41 H 3.367022 5.154847 4.126341 3.169548 4.522642 42 H 3.386794 7.796362 4.661761 6.930397 6.063023 43 H 2.135601 7.883896 3.961887 6.556512 4.572205 44 H 2.821624 5.161004 2.696269 3.633675 2.562687 45 H 4.113831 4.605328 3.796732 2.539851 3.070296 46 H 4.258928 7.389767 6.180082 2.647903 3.061401 47 H 4.432687 8.586444 6.758234 3.889083 2.512498 48 H 3.076753 7.833405 5.640764 3.742934 2.474017 36 37 38 39 40 36 H 0.000000 37 H 2.336624 0.000000 38 H 4.726918 2.457384 0.000000 39 H 6.291864 4.957341 4.303474 0.000000 40 H 4.747480 4.298099 4.956556 2.472110 0.000000 41 H 8.219285 8.790093 10.065018 7.332826 5.455428 42 H 11.095128 12.212088 13.878731 11.571513 9.507801 43 H 9.719432 11.124008 13.085612 11.529203 9.238662 44 H 5.985796 7.000200 8.945374 8.242347 6.075950 45 H 4.836346 5.447336 7.241136 6.598910 4.561311 46 H 5.816716 6.899164 8.475768 6.380774 4.040693 47 H 5.393030 7.007443 8.908425 7.556002 5.157805 48 H 6.714303 8.125857 9.936796 8.085783 5.700236 41 42 43 44 45 41 H 0.000000 42 H 4.287893 0.000000 43 H 4.950476 2.518493 0.000000 44 H 4.475667 5.984605 4.538781 0.000000 45 H 4.538506 7.176798 6.087513 1.771953 0.000000 46 H 3.518020 6.435970 6.082696 4.762074 4.411307 47 H 4.911882 6.909402 6.005941 4.906913 4.853007 48 H 3.563922 5.172156 4.573776 4.424130 4.756255 46 47 48 46 H 0.000000 47 H 1.775961 0.000000 48 H 1.774634 1.771161 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2319115 0.0729733 0.0655470 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.4767473708 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4342911530 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-13308.chk" B after Tr= 0.000017 0.000000 -0.000002 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 6.11D-15 for 915. Iteration 1 A*A^-1 deviation from orthogonality is 2.35D-15 for 3611 3361. Iteration 1 A^-1*A deviation from unit magnitude is 5.66D-15 for 915. Iteration 1 A^-1*A deviation from orthogonality is 2.88D-15 for 3042 2472. Error on total polarization charges = 0.01037 SCF Done: E(RwB97XD) = -1794.99735037 A.U. after 3 cycles NFock= 3 Conv=0.71D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001050 0.000001746 0.000002011 2 9 0.000000549 0.000002174 0.000001186 3 9 -0.000001469 -0.000000430 -0.000000915 4 8 -0.000001126 -0.000000255 -0.000000732 5 7 0.000002472 -0.000001205 0.000000856 6 7 0.000001517 -0.000002366 0.000001382 7 7 0.000003057 -0.000001664 0.000000157 8 7 0.000000423 0.000001280 0.000000442 9 7 -0.000000890 -0.000002452 -0.000002993 10 6 0.000001277 -0.000000549 -0.000001976 11 6 0.000001453 0.000000894 -0.000000743 12 6 0.000001652 0.000000564 0.000000598 13 6 -0.000000331 -0.000001926 0.000000974 14 6 0.000001463 0.000001500 0.000000685 15 6 -0.000002053 0.000001730 0.000000685 16 6 -0.000000435 0.000000713 -0.000000571 17 6 0.000000215 0.000001584 0.000001327 18 6 -0.000001097 -0.000000039 0.000000426 19 6 0.000001321 -0.000003350 0.000000117 20 6 0.000000492 -0.000000511 -0.000000381 21 6 0.000001052 -0.000000526 -0.000001289 22 6 0.000001410 -0.000001532 -0.000000513 23 6 -0.000002228 -0.000001404 -0.000001635 24 6 -0.000000169 -0.000001414 -0.000001395 25 6 -0.000001471 -0.000000201 0.000000270 26 6 -0.000001360 0.000001614 -0.000000337 27 6 -0.000000507 0.000000283 -0.000000758 28 6 -0.000001784 -0.000000373 0.000000756 29 6 -0.000001111 0.000000795 0.000000576 30 6 0.000000322 0.000001588 0.000000795 31 6 0.000000243 -0.000000669 0.000000901 32 1 0.000001277 -0.000002860 -0.000001435 33 1 0.000001673 0.000000097 -0.000000147 34 1 -0.000001037 0.000000097 -0.000000396 35 1 -0.000000200 0.000002316 0.000000812 36 1 0.000000513 0.000001334 0.000000913 37 1 0.000000467 0.000000231 0.000000343 38 1 0.000001112 -0.000001254 -0.000000815 39 1 -0.000001132 -0.000002389 -0.000001245 40 1 -0.000000888 -0.000001080 -0.000001299 41 1 -0.000001280 -0.000000376 -0.000000821 42 1 -0.000000859 0.000000839 -0.000000005 43 1 -0.000000039 0.000001870 0.000001025 44 1 0.000001173 0.000001508 0.000000873 45 1 0.000001017 -0.000000149 0.000001016 46 1 -0.000001815 0.000000697 0.000000248 47 1 -0.000002152 0.000001782 0.000000689 48 1 -0.000001766 0.000001735 0.000000338 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003350 RMS 0.000001269 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000002667 RMS 0.000000426 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= 2.64D-10 DEPred=-8.50D-12 R=-3.10D+01 Trust test=-3.10D+01 RLast= 7.85D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 0 -1 0 0 0 -1 0 0 -1 -1 -1 0 0 -1 ITU= 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 0 -1 0 0 -1 ITU= -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 -1 ITU= 0 -1 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 0 -1 -1 0 0 0 ITU= -1 0 0 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 Eigenvalues --- 0.00035 0.00207 0.00402 0.00512 0.00801 Eigenvalues --- 0.00844 0.00916 0.00938 0.01286 0.01398 Eigenvalues --- 0.01521 0.01659 0.01750 0.01787 0.01803 Eigenvalues --- 0.01930 0.01952 0.01987 0.02069 0.02119 Eigenvalues --- 0.02183 0.02206 0.02259 0.02279 0.02320 Eigenvalues --- 0.02361 0.02558 0.02649 0.02697 0.02977 Eigenvalues --- 0.03134 0.03465 0.03914 0.04080 0.04521 Eigenvalues --- 0.04639 0.04816 0.04885 0.05072 0.05226 Eigenvalues --- 0.05512 0.05797 0.06087 0.06463 0.06536 Eigenvalues --- 0.07173 0.07944 0.08087 0.08609 0.09757 Eigenvalues --- 0.10733 0.11406 0.12194 0.13216 0.13361 Eigenvalues --- 0.13789 0.14050 0.14413 0.14762 0.15181 Eigenvalues --- 0.15291 0.15581 0.15766 0.15944 0.15975 Eigenvalues --- 0.16829 0.17290 0.18041 0.18463 0.19112 Eigenvalues --- 0.19428 0.20249 0.20968 0.21224 0.21532 Eigenvalues --- 0.21867 0.22164 0.22336 0.22512 0.23107 Eigenvalues --- 0.23482 0.23725 0.24661 0.25709 0.26472 Eigenvalues --- 0.26645 0.27388 0.28005 0.28941 0.29694 Eigenvalues --- 0.30386 0.31176 0.31861 0.32494 0.32801 Eigenvalues --- 0.33092 0.34020 0.34123 0.34173 0.34594 Eigenvalues --- 0.34705 0.34990 0.35091 0.35257 0.35431 Eigenvalues --- 0.35606 0.35720 0.35854 0.35900 0.36276 Eigenvalues --- 0.36449 0.36494 0.37346 0.37464 0.38563 Eigenvalues --- 0.39346 0.40288 0.40992 0.41487 0.42788 Eigenvalues --- 0.44181 0.44937 0.45626 0.46024 0.47095 Eigenvalues --- 0.47402 0.47669 0.48166 0.49093 0.50211 Eigenvalues --- 0.51321 0.51493 0.52978 0.53828 0.57124 Eigenvalues --- 0.60829 0.64436 1.23549 En-DIIS/RFO-DIIS IScMMF= 0 using points: 245 244 243 242 241 RFO step: Lambda=-8.62831287D-11. DidBck=T Rises=F RFO-DIIS coefs: 0.02135 0.41829 0.03306 0.03199 0.49530 Iteration 1 RMS(Cart)= 0.00001004 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27539 0.00000 0.00000 0.00000 0.00000 3.27539 R2 3.24657 0.00000 0.00000 0.00000 0.00000 3.24657 R3 2.55986 0.00000 0.00000 0.00000 0.00000 2.55986 R4 2.54146 0.00000 0.00000 0.00000 0.00000 2.54146 R5 2.65407 0.00000 0.00000 0.00000 0.00000 2.65406 R6 1.84110 0.00000 0.00000 0.00000 0.00000 1.84110 R7 2.55558 0.00000 0.00000 0.00000 0.00000 2.55558 R8 2.54013 0.00000 0.00000 0.00000 0.00000 2.54013 R9 2.73568 0.00000 0.00000 0.00000 0.00000 2.73568 R10 2.49454 0.00000 0.00000 0.00000 0.00000 2.49454 R11 2.56897 0.00000 0.00000 0.00000 0.00000 2.56897 R12 2.49730 0.00000 0.00000 0.00000 0.00000 2.49730 R13 2.46222 0.00000 0.00000 0.00000 0.00000 2.46222 R14 2.60716 0.00000 0.00000 0.00000 0.00000 2.60716 R15 2.19182 0.00000 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Maximum Force 0.000003 0.000002 NO RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000047 0.000006 NO RMS Displacement 0.000010 0.000004 NO Predicted change in Energy=-1.119304D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992901 7.927704 6.677252 2 9 0 -2.007028 10.812331 2.835644 3 9 0 2.412041 9.469452 -0.000104 4 8 0 1.072981 8.393439 4.471216 5 7 0 1.117246 11.169701 5.084437 6 7 0 2.151750 10.906560 5.914755 7 7 0 2.699656 12.550848 4.462373 8 7 0 -0.511389 7.358183 6.486225 9 7 0 3.789810 4.281879 11.978573 10 6 0 3.071501 11.759331 5.503194 11 6 0 1.464072 12.145308 4.227280 12 6 0 -0.104894 10.396147 5.145308 13 6 0 -0.064489 9.169025 4.193431 14 6 0 -1.365202 8.319446 4.372161 15 6 0 -1.373765 7.104242 3.433536 16 6 0 -1.499388 7.859311 5.800360 17 6 0 -2.209261 7.235672 8.040543 18 6 0 -0.890947 7.007105 7.765330 19 6 0 2.997863 4.744236 11.268421 20 6 0 0.109686 6.428974 8.681393 21 6 0 -0.108381 6.398464 10.064220 22 6 0 0.832841 5.843618 10.916356 23 6 0 2.017519 5.316166 10.389612 24 6 0 2.251277 5.348904 9.010523 25 6 0 1.300593 5.902579 8.167330 26 6 0 0.062454 9.652385 2.751353 27 6 0 1.187982 9.325462 1.997136 28 6 0 1.313261 9.799683 0.701568 29 6 0 0.352942 10.600266 0.105802 30 6 0 -0.775601 10.932574 0.846854 31 6 0 -0.899271 10.457742 2.141287 32 1 0 4.042573 11.816662 5.974299 33 1 0 0.794612 12.524699 3.468784 34 1 0 0.904673 7.946531 5.320418 35 1 0 -2.219803 8.957037 4.135844 36 1 0 -2.757775 7.022059 8.945764 37 1 0 -1.011549 6.825600 10.485840 38 1 0 0.658264 5.825471 11.985912 39 1 0 3.169988 4.940398 8.605419 40 1 0 1.475404 5.924240 7.098175 41 1 0 1.961295 8.705445 2.430148 42 1 0 0.485447 10.953802 -0.909428 43 1 0 -1.558929 11.555844 0.432540 44 1 0 -0.946221 11.045174 4.900694 45 1 0 -0.210298 10.061447 6.177612 46 1 0 -0.494588 6.482329 3.614660 47 1 0 -2.270370 6.502883 3.599944 48 1 0 -1.365046 7.426653 2.389963 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.904178 0.000000 3 F 8.727970 5.419683 0.000000 4 O 4.649183 4.244124 4.789946 0.000000 5 N 5.471828 3.865988 5.515423 2.843524 0.000000 6 N 5.993531 5.175445 6.092502 3.092463 1.352357 7 N 7.660571 5.274615 5.430600 4.464325 2.190560 8 N 2.553184 5.243550 7.421345 2.764461 4.375514 9 N 9.348862 12.642915 13.126228 8.980340 10.105138 10 C 7.268889 5.814128 5.997059 4.048245 2.083779 11 C 6.607205 3.970140 5.092114 3.780076 1.344178 12 C 4.096418 3.020905 5.802499 2.419221 1.447659 13 C 4.035572 2.884007 4.879466 1.404470 2.488592 14 C 2.848913 2.997883 5.891247 2.441317 3.846275 15 C 3.717712 3.808992 5.631734 2.953874 5.045647 16 C 1.733262 4.215159 7.178942 2.944317 4.279953 17 C 1.718012 6.318573 9.539298 4.985342 5.939764 18 C 2.539612 6.326704 8.790611 4.078005 5.342961 19 C 8.191615 11.531801 12.233172 7.951342 9.113999 20 C 3.986078 7.607041 9.482285 4.744750 6.035541 21 C 4.704315 8.679826 10.820079 6.054522 7.004648 22 C 6.078628 9.902064 11.610755 6.935351 7.903121 23 C 6.760626 10.171885 11.196054 6.737149 7.951053 24 C 6.292517 9.279619 9.909397 5.591322 7.112092 25 C 4.975496 7.966988 8.981363 4.462897 6.105770 26 C 5.265207 2.373886 3.622781 2.358821 2.976258 27 C 6.429385 3.622425 2.346917 2.646311 3.596894 28 C 7.599746 4.074808 1.344884 4.030571 4.596184 29 C 7.843545 3.614757 2.351563 4.944227 5.069045 30 C 6.923814 2.342254 3.608203 4.795879 4.647172 31 C 5.599943 1.354619 4.065349 3.685064 3.638043 32 H 8.069450 6.888941 6.622803 4.774536 3.125372 33 H 6.765492 3.343988 4.897325 4.260242 2.133177 34 H 4.127037 4.781727 5.735800 0.974268 3.238781 35 H 2.848852 2.275502 6.230780 3.357461 4.114803 36 H 2.453900 7.229339 10.618158 6.047889 6.865025 37 H 4.432351 8.683922 11.343101 6.555844 7.251078 38 H 6.777334 10.756391 12.649858 7.952176 8.740813 39 H 7.114986 9.724782 9.754067 5.780360 7.444144 40 H 4.914956 7.361381 7.989454 3.627644 5.630123 41 H 6.571668 4.511206 2.587084 2.247755 3.718901 42 H 8.877719 4.500890 2.596523 5.987653 6.030937 43 H 7.363159 2.555096 4.506531 5.765298 5.380629 44 H 4.130820 2.333229 6.146434 3.360555 2.075371 45 H 3.541946 3.867921 6.737306 2.709400 2.045881 46 H 4.208342 4.652232 5.517057 2.615971 5.170078 47 H 3.467274 4.384615 6.609527 3.938441 5.954733 48 H 4.613221 3.474707 4.914452 3.348173 5.237592 6 7 8 9 10 6 N 0.000000 7 N 2.261260 0.000000 8 N 4.473239 6.431995 0.000000 9 N 9.129049 11.227536 7.624294 0.000000 10 C 1.320054 1.359440 5.759649 9.917601 0.000000 11 C 2.203398 1.321514 5.649942 11.283843 2.088243 12 C 2.438240 3.602033 3.345522 9.962255 3.475031 13 C 3.300560 4.376020 2.955634 9.967360 4.273124 14 C 4.630519 5.868217 2.474326 10.036613 5.726812 15 C 5.748332 6.878719 3.182308 10.375254 6.761192 16 C 4.757060 6.436823 1.302951 8.885041 6.015936 17 C 6.083816 8.071671 2.305143 7.760272 7.401897 18 C 5.280945 7.384785 1.379648 6.862053 6.588012 19 C 8.206820 10.361197 6.482049 1.159858 9.080464 20 C 5.645625 7.873081 2.463316 5.387461 6.876481 21 C 6.530634 8.781662 3.726328 4.831209 7.723568 22 C 7.238019 9.493463 4.871029 3.508704 8.325238 23 C 7.162044 9.377532 5.079531 2.595296 8.154896 24 C 6.362486 8.529637 4.247541 3.509266 7.353074 25 C 5.553233 7.738448 2.868480 4.832023 6.673476 26 C 3.993147 4.275922 4.420625 11.308276 4.589794 27 C 4.333181 4.331936 5.187482 11.482000 4.665169 28 C 5.394957 4.861548 6.538542 12.796496 5.476060 29 C 6.088797 5.318979 7.208881 13.881526 6.153522 30 C 5.852664 5.269554 6.681959 13.747360 6.096328 31 C 4.873318 4.766635 5.351281 12.526012 5.363169 32 H 2.099296 2.151366 6.393643 9.637850 1.080837 33 H 3.231558 2.148742 6.124008 12.220139 3.147830 34 H 3.266529 5.015769 1.926263 8.129251 4.389305 35 H 5.106431 6.101080 3.316519 10.930734 6.141693 36 H 6.955559 8.969496 3.347919 7.718640 8.262778 37 H 6.896051 9.101300 4.065799 5.634875 8.114170 38 H 8.056483 10.295709 5.827851 3.491320 9.113728 39 H 6.623562 8.677845 4.887658 3.492277 7.492086 40 H 5.165409 7.235896 2.525474 5.645539 6.256180 41 H 4.125974 4.411603 4.937715 10.681003 4.472403 42 H 7.024832 6.025739 8.283589 14.884017 6.961198 43 H 6.651721 5.946860 7.440753 14.657097 6.869776 44 H 3.262661 3.968829 4.036941 10.875134 4.124938 45 H 2.522415 4.196069 2.737432 9.113475 3.756042 46 H 5.645118 6.910046 3.002213 9.651585 6.643064 47 H 6.656265 7.875457 3.486570 10.576392 7.732282 48 H 6.074682 6.861054 4.184827 11.331531 6.938822 11 12 13 14 15 11 C 0.000000 12 C 2.522696 0.000000 13 C 3.346028 1.553554 0.000000 14 C 4.760567 2.549277 1.563837 0.000000 15 C 5.839151 3.921330 2.560268 1.535516 0.000000 16 C 5.443018 2.968036 2.521212 1.506480 2.487522 17 C 7.220726 4.774866 4.810216 3.917145 4.683999 18 C 6.668211 4.355227 4.256219 3.668889 4.359700 19 C 10.329861 8.891778 8.888883 8.909369 9.277186 20 C 7.372242 5.318684 5.261180 4.931395 5.495144 21 C 8.340784 6.338547 6.491849 6.137532 6.787141 22 C 9.211595 7.410119 7.553890 7.334003 7.902587 23 C 9.215086 7.603523 7.587618 7.528094 7.942607 24 C 8.348066 6.779830 6.569663 6.589191 6.879311 25 C 7.383927 5.594655 5.322124 5.229820 5.568213 26 C 3.218316 2.512411 1.526217 2.538099 3.003519 27 C 3.605731 3.567756 2.533153 3.629265 3.682338 28 C 4.237375 4.702527 3.806446 4.778967 4.684994 29 C 4.539642 5.064375 4.351023 5.133808 5.126160 30 C 4.232510 4.383412 3.849072 4.427624 4.658846 31 C 3.575561 3.107888 2.562995 3.125092 3.625053 32 H 3.131892 4.461678 5.200906 6.636369 7.615713 33 H 1.080477 2.854921 3.538885 4.813007 5.838189 34 H 4.374655 2.655279 1.924543 2.488090 3.075882 35 H 4.872819 2.750071 2.166480 1.092112 2.154498 36 H 8.144677 5.732862 5.869236 4.953818 5.683915 37 H 8.578902 6.487843 6.781075 6.303468 7.067095 38 H 10.039224 8.262406 8.510258 8.263385 8.882991 39 H 8.601684 7.243094 6.914388 7.064445 7.216390 40 H 6.851558 5.129228 4.619247 4.608384 4.789545 41 H 3.912745 3.807847 2.725412 3.871175 3.833179 42 H 5.363131 6.108953 5.433877 6.185460 6.094023 43 H 4.887337 5.066488 4.698357 5.102198 5.371873 44 H 2.733733 1.090368 2.190344 2.807932 4.226853 45 H 3.309046 1.090315 2.180517 2.761888 4.198651 46 H 6.023370 4.220511 2.781780 2.169511 1.092032 47 H 6.795334 4.715393 3.510905 2.171532 1.092348 48 H 5.800461 4.242381 2.824855 2.173980 1.092277 16 17 18 19 20 16 C 0.000000 17 C 2.431310 0.000000 18 C 2.226558 1.365993 0.000000 19 C 7.734898 6.613666 5.702198 0.000000 20 C 3.596572 2.537511 1.474677 4.227602 0.000000 21 C 4.716935 3.034778 2.503547 3.719587 1.400248 22 C 5.972916 4.411632 3.775462 2.453550 2.420879 23 C 6.316443 5.202720 4.266768 1.435438 2.792164 24 C 5.538482 4.939347 3.764799 2.453796 2.421010 25 C 4.155868 3.756632 2.486851 3.720114 1.399861 26 C 3.866640 6.243134 5.748604 10.258996 6.749665 27 C 4.882219 7.240943 6.555058 10.498572 7.364214 28 C 6.137892 8.534804 7.909094 11.834433 8.745735 29 C 6.585738 8.991412 8.551399 12.879936 9.539371 30 C 5.874183 8.214111 7.955370 12.694235 9.079985 31 C 4.527781 6.848287 6.598244 11.451479 7.747383 32 H 6.812063 8.021238 7.118936 8.895974 7.198828 33 H 5.697764 7.609076 7.193417 11.234956 8.049737 34 H 2.453051 4.195353 3.175589 7.072119 3.772418 35 H 2.120050 4.267304 4.329117 9.790065 5.699090 36 H 3.489713 1.079779 2.208777 6.611398 2.940064 37 H 4.822890 2.753570 2.729224 4.584745 2.161136 38 H 6.859520 5.077135 4.648616 2.675367 3.403675 39 H 6.179925 5.875685 4.633381 2.675759 3.403980 40 H 3.778652 4.023017 2.686505 4.593609 2.150935 41 H 4.904140 7.143549 6.283614 9.740673 6.905710 42 H 7.650928 10.059221 9.629242 13.898595 10.611272 43 H 6.517775 8.773172 8.654885 13.585974 9.854575 44 H 3.356354 5.095707 4.951282 9.788032 6.059531 45 H 2.579433 3.930823 3.509008 8.030029 4.423366 46 H 2.771820 4.805837 4.202445 8.590590 5.102918 47 H 2.697433 4.501071 4.416728 9.468509 5.611707 48 H 3.440356 5.716488 5.412519 10.249748 6.538523 21 22 23 24 25 21 C 0.000000 22 C 1.385601 0.000000 23 C 2.407635 1.399689 0.000000 24 C 2.789237 2.426707 1.399143 0.000000 25 C 2.414395 2.789160 2.407571 1.386120 0.000000 26 C 8.005948 9.042537 8.998226 7.904941 6.702749 27 C 8.679039 9.581328 9.337892 8.132109 7.056919 28 C 10.062237 10.964632 10.698416 9.472489 8.421710 29 C 10.818412 11.820494 11.681150 10.510686 9.378408 30 C 10.293841 11.396465 11.419710 10.343348 9.121447 31 C 8.937343 10.064402 10.147824 9.122093 7.867789 32 H 7.957056 8.390683 8.114942 7.366090 6.877806 33 H 9.046873 10.005230 10.067587 9.182852 8.135406 34 H 5.091802 5.978455 5.818417 4.709340 3.526954 35 H 6.793381 8.061473 8.385729 7.534698 6.162449 36 H 2.942635 4.261981 5.272401 5.281501 4.281302 37 H 1.084398 2.133402 3.385691 3.873400 3.401978 38 H 2.146850 1.083862 2.157578 3.408482 3.872996 39 H 3.873211 3.408591 2.157019 1.083981 2.147638 40 H 3.395687 3.872712 3.390752 2.142444 1.083569 41 H 8.239221 9.026582 8.651210 7.392684 6.419333 42 H 11.896415 12.887352 12.720003 11.529894 10.419542 43 H 11.021430 12.176227 12.282828 11.252803 9.998163 44 H 6.996848 8.149199 8.469564 7.717654 6.493487 45 H 5.341680 6.429146 6.724716 6.024350 4.851593 46 H 6.461657 7.448811 7.319193 6.159526 4.928041 47 H 6.817035 7.974612 8.117505 7.145021 5.828650 48 H 7.844144 8.946289 8.938136 7.824746 6.542660 26 27 28 29 30 26 C 0.000000 27 C 1.393749 0.000000 28 C 2.405792 1.385308 0.000000 29 C 2.825208 2.428901 1.384949 0.000000 30 C 2.443018 2.785968 2.380734 1.390394 0.000000 31 C 1.394882 2.378962 2.720502 2.394065 1.384310 32 H 5.559930 5.492958 6.270490 7.037915 7.091340 33 H 3.049746 3.543389 3.918187 3.899764 3.446005 34 H 3.196774 3.609143 4.993485 5.876983 5.634940 35 H 2.758445 4.040150 4.998685 5.055735 4.099502 36 H 7.296782 8.316134 9.604962 10.031204 9.209423 37 H 8.304606 9.118406 10.487225 11.129021 10.480122 38 H 10.013857 10.597461 11.981645 12.807377 12.337628 39 H 8.132015 8.174750 9.462079 10.593080 10.567363 40 H 5.898335 6.137713 7.480771 8.486367 8.320423 41 H 2.146034 1.081634 2.145995 3.402900 3.867496 42 H 3.908187 3.404873 2.147690 1.083161 2.162226 43 H 3.410123 3.868862 3.377271 2.162207 1.083386 44 H 2.752627 3.992854 4.928404 4.987660 4.058991 45 H 3.461355 4.469143 5.690063 6.121637 5.430968 46 H 3.332394 3.678428 4.770668 5.476112 5.248276 47 H 4.010179 4.743010 5.666735 5.989937 5.425495 48 H 2.668753 3.205892 3.956676 4.270913 3.875579 31 32 33 34 35 31 C 0.000000 32 H 6.400036 0.000000 33 H 2.983924 4.162712 0.000000 34 H 4.434779 5.025126 4.939664 0.000000 35 H 2.823859 7.125638 4.718037 3.490943 0.000000 36 H 7.845945 8.835301 8.537904 5.235581 5.212377 37 H 9.101463 8.414799 9.218515 5.622275 6.806272 38 H 10.990928 9.137144 10.836960 6.999173 8.928244 39 H 9.422577 7.413987 9.463036 4.995970 8.072194 40 H 7.124778 6.524883 7.563201 2.752420 5.623861 41 H 3.367020 5.154842 4.126332 3.169551 4.522640 42 H 3.386795 7.796369 4.661764 6.930397 6.063021 43 H 2.135602 7.883905 3.961896 6.556511 4.572201 44 H 2.821632 5.160997 2.696268 3.633672 2.562678 45 H 4.113837 4.605325 3.796735 2.539845 3.070285 46 H 4.258932 7.389779 6.180093 2.647910 3.061401 47 H 4.432663 8.586446 6.758223 3.889093 2.512492 48 H 3.076733 7.833389 5.640749 3.742921 2.474022 36 37 38 39 40 36 H 0.000000 37 H 2.336608 0.000000 38 H 4.726907 2.457386 0.000000 39 H 6.291862 4.957340 4.303470 0.000000 40 H 4.747483 4.298099 4.956556 2.472113 0.000000 41 H 8.219285 8.790095 10.065026 7.332836 5.455425 42 H 11.095130 12.212092 13.878741 11.571521 9.507798 43 H 9.719435 11.124014 13.085623 11.529212 9.238660 44 H 5.985797 7.000209 8.945389 8.242357 6.075949 45 H 4.836340 5.447342 7.241149 6.598918 4.561306 46 H 5.816699 6.899144 8.475753 6.380778 4.040694 47 H 5.393041 7.007449 8.908437 7.556033 5.157836 48 H 6.714306 8.125850 9.936790 8.085783 5.700233 41 42 43 44 45 41 H 0.000000 42 H 4.287891 0.000000 43 H 4.950474 2.518493 0.000000 44 H 4.475665 5.984609 4.538788 0.000000 45 H 4.538506 7.176803 6.087519 1.771954 0.000000 46 H 3.518050 6.435986 6.082703 4.762080 4.411307 47 H 4.911892 6.909388 6.005915 4.906906 4.853004 48 H 3.563911 5.172145 4.573764 4.424125 4.756245 46 47 48 46 H 0.000000 47 H 1.775962 0.000000 48 H 1.774635 1.771162 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2319118 0.0729732 0.0655470 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.4769719330 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4345157160 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-13308.chk" B after Tr= -0.000008 0.000000 0.000002 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 6.22D-15 for 3665. Iteration 1 A*A^-1 deviation from orthogonality is 2.78D-15 for 3673 3583. Iteration 1 A^-1*A deviation from unit magnitude is 6.22D-15 for 3665. Iteration 1 A^-1*A deviation from orthogonality is 2.47D-15 for 3672 3572. Error on total polarization charges = 0.01037 SCF Done: E(RwB97XD) = -1794.99735037 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 0.000000088 0.000001863 0.000001259 2 9 0.000000432 0.000001849 0.000001252 3 9 -0.000001581 -0.000000574 -0.000000701 4 8 -0.000000465 -0.000000320 -0.000000402 5 7 0.000001442 -0.000000412 0.000000089 6 7 0.000001683 -0.000001167 -0.000000464 7 7 0.000002072 -0.000001288 -0.000000331 8 7 -0.000000280 0.000000335 0.000000161 9 7 -0.000000120 -0.000003117 -0.000001827 10 6 0.000002180 -0.000001863 -0.000000671 11 6 0.000001738 -0.000000629 0.000000046 12 6 0.000000920 0.000000372 0.000000496 13 6 -0.000000097 0.000000522 0.000000201 14 6 -0.000000455 0.000001352 0.000000643 15 6 -0.000001708 0.000001367 0.000000490 16 6 -0.000000285 0.000001036 0.000000758 17 6 0.000000125 0.000001254 0.000000814 18 6 -0.000000092 0.000000487 0.000000186 19 6 -0.000000219 -0.000002441 -0.000001908 20 6 -0.000000035 -0.000000338 -0.000000230 21 6 0.000000443 -0.000000350 -0.000000010 22 6 0.000000565 -0.000001074 -0.000000661 23 6 0.000000110 -0.000001720 -0.000001009 24 6 -0.000000690 -0.000001686 -0.000001089 25 6 -0.000000507 -0.000001101 -0.000000803 26 6 -0.000000214 0.000000537 0.000000186 27 6 -0.000001001 -0.000000126 -0.000000088 28 6 -0.000001060 0.000000090 -0.000000295 29 6 -0.000000715 0.000000758 0.000000257 30 6 -0.000000407 0.000001332 0.000001014 31 6 -0.000000123 0.000001350 0.000000580 32 1 0.000002318 -0.000002402 -0.000001006 33 1 0.000001807 -0.000000019 0.000000456 34 1 -0.000000400 -0.000000391 -0.000000257 35 1 -0.000000249 0.000001816 0.000001093 36 1 0.000000451 0.000001474 0.000001024 37 1 0.000000930 0.000000155 0.000000282 38 1 0.000000869 -0.000001095 -0.000000498 39 1 -0.000001028 -0.000002239 -0.000001669 40 1 -0.000001022 -0.000000987 -0.000000820 41 1 -0.000001089 -0.000000614 -0.000000606 42 1 -0.000001001 0.000000805 0.000000269 43 1 -0.000000082 0.000001911 0.000001198 44 1 0.000001420 0.000000833 0.000000878 45 1 0.000001281 0.000000281 0.000000399 46 1 -0.000002003 0.000000805 0.000000045 47 1 -0.000002001 0.000001890 0.000000760 48 1 -0.000001946 0.000001481 0.000000506 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003117 RMS 0.000001083 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000000283 RMS 0.000000063 Search for a local minimum. Step number 246 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 DE= -1.41D-10 DEPred=-1.12D-10 R= 1.26D+00 Trust test= 1.26D+00 RLast= 8.15D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 -1 0 -1 0 0 0 -1 0 0 -1 -1 -1 0 0 ITU= -1 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 0 -1 0 0 ITU= -1 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 ITU= -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 0 -1 -1 0 0 ITU= 0 -1 0 0 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 Eigenvalues --- 0.00000 0.00004 0.00062 0.00281 0.00415 Eigenvalues --- 0.00467 0.00587 0.00725 0.00869 0.01044 Eigenvalues --- 0.01235 0.01336 0.01488 0.01593 0.01670 Eigenvalues --- 0.01690 0.01861 0.01957 0.02001 0.02025 Eigenvalues --- 0.02091 0.02142 0.02186 0.02252 0.02276 Eigenvalues --- 0.02318 0.02403 0.02536 0.02568 0.02796 Eigenvalues --- 0.03000 0.03298 0.03507 0.03760 0.04002 Eigenvalues --- 0.04246 0.04597 0.04809 0.05039 0.05239 Eigenvalues --- 0.05292 0.05415 0.05816 0.06037 0.06701 Eigenvalues --- 0.06771 0.07713 0.08097 0.08724 0.09637 Eigenvalues --- 0.10244 0.11102 0.11431 0.12080 0.12839 Eigenvalues --- 0.13369 0.13573 0.13835 0.14480 0.14844 Eigenvalues --- 0.14994 0.15344 0.15581 0.15783 0.15866 Eigenvalues --- 0.15974 0.16761 0.17100 0.18037 0.18715 Eigenvalues --- 0.19202 0.19669 0.20740 0.21207 0.21349 Eigenvalues --- 0.21605 0.21974 0.22503 0.22813 0.22968 Eigenvalues --- 0.23671 0.24343 0.24709 0.25133 0.25379 Eigenvalues --- 0.26266 0.27156 0.27379 0.27904 0.28996 Eigenvalues --- 0.29601 0.30072 0.30377 0.31765 0.32415 Eigenvalues --- 0.32689 0.33066 0.33497 0.33777 0.34295 Eigenvalues --- 0.34576 0.34761 0.34979 0.35260 0.35418 Eigenvalues --- 0.35496 0.35703 0.35825 0.35862 0.36098 Eigenvalues --- 0.36332 0.36842 0.37056 0.37414 0.39079 Eigenvalues --- 0.39342 0.40077 0.40532 0.42059 0.42373 Eigenvalues --- 0.43410 0.44246 0.45454 0.45901 0.46563 Eigenvalues --- 0.47960 0.48203 0.48971 0.49526 0.49897 Eigenvalues --- 0.50942 0.53457 0.54792 0.55628 0.58983 Eigenvalues --- 0.62023 0.70429 1.26442 Eigenvalue 1 is 3.61D-06 Eigenvector: D31 D64 D66 A84 D5 1 -0.22793 0.21879 0.20073 0.19803 -0.19177 D68 D6 D32 D46 D30 1 0.16349 -0.15889 -0.15692 -0.15283 -0.15055 Eigenvalue 2 is 3.97D-05 Eigenvector: D16 D15 D73 D72 D14 1 -0.25786 -0.22542 -0.22018 -0.19831 -0.16550 D74 D81 D6 D19 D7 1 -0.16058 -0.15172 0.14780 -0.14652 0.13830 En-DIIS/RFO-DIIS IScMMF= 0 using points: 246 245 244 243 242 RFO step: Lambda=-1.98563006D-12. DidBck=T Rises=F RFO-DIIS coefs: 0.69662 0.08448 0.20038 0.03677 -0.01825 Iteration 1 RMS(Cart)= 0.00001152 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27539 0.00000 0.00000 0.00000 0.00000 3.27539 R2 3.24657 0.00000 0.00000 0.00000 0.00000 3.24657 R3 2.55986 0.00000 0.00000 0.00000 0.00000 2.55986 R4 2.54146 0.00000 0.00000 0.00000 0.00000 2.54146 R5 2.65406 0.00000 0.00000 0.00000 0.00000 2.65407 R6 1.84110 0.00000 0.00000 0.00000 0.00000 1.84110 R7 2.55558 0.00000 0.00000 0.00000 0.00000 2.55559 R8 2.54013 0.00000 0.00000 0.00000 0.00000 2.54013 R9 2.73568 0.00000 0.00000 0.00000 0.00000 2.73568 R10 2.49454 0.00000 0.00000 0.00000 0.00000 2.49454 R11 2.56897 0.00000 0.00000 0.00000 0.00000 2.56897 R12 2.49730 0.00000 0.00000 0.00000 0.00000 2.49730 R13 2.46222 0.00000 0.00000 0.00000 0.00000 2.46222 R14 2.60716 0.00000 0.00000 0.00000 0.00000 2.60716 R15 2.19181 0.00000 0.00000 0.00000 0.00000 2.19182 R16 2.04249 0.00000 0.00000 0.00000 0.00000 2.04249 R17 2.04181 0.00000 0.00000 0.00000 0.00000 2.04180 R18 2.93579 0.00000 0.00000 0.00000 0.00000 2.93579 R19 2.06050 0.00000 0.00000 0.00000 0.00000 2.06050 R20 2.06040 0.00000 0.00000 0.00000 0.00000 2.06039 R21 2.95522 0.00000 0.00000 0.00000 0.00000 2.95522 R22 2.88413 0.00000 0.00000 0.00000 0.00000 2.88413 R23 2.90171 0.00000 0.00000 0.00000 0.00000 2.90170 R24 2.84683 0.00000 0.00000 0.00000 0.00000 2.84684 R25 2.06379 0.00000 0.00000 0.00000 0.00000 2.06379 R26 2.06364 0.00000 0.00000 0.00000 0.00000 2.06364 R27 2.06424 0.00000 0.00000 0.00000 0.00000 2.06424 R28 2.06410 0.00000 0.00000 0.00000 0.00000 2.06410 R29 2.58135 0.00000 0.00000 0.00000 0.00000 2.58135 R30 2.04049 0.00000 0.00000 0.00000 0.00000 2.04049 R31 2.78674 0.00000 0.00000 0.00000 0.00000 2.78674 R32 2.71258 0.00000 0.00000 0.00000 0.00000 2.71258 R33 2.64609 0.00000 0.00000 0.00000 0.00000 2.64609 R34 2.64535 0.00000 0.00000 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0.00000 0.01590 D89 3.13798 0.00000 0.00000 0.00000 0.00001 3.13798 D90 0.00040 0.00000 0.00000 0.00000 0.00000 0.00040 D91 0.00603 0.00000 0.00000 0.00000 0.00000 0.00603 D92 -3.13155 0.00000 0.00000 0.00000 0.00000 -3.13154 D93 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D94 0.00317 0.00000 0.00000 -0.00001 -0.00001 0.00316 D95 -0.00401 0.00000 0.00000 0.00000 0.00000 -0.00402 D96 3.14074 0.00000 0.00000 0.00000 0.00000 3.14074 D97 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00002 D98 -3.13507 0.00000 0.00000 0.00000 0.00000 -3.13507 D99 3.13841 0.00000 0.00000 0.00000 0.00000 3.13841 D100 0.00335 0.00000 0.00000 0.00001 0.00000 0.00335 D101 -3.10965 0.00000 0.00000 0.00000 0.00000 -3.10965 D102 0.02720 0.00000 0.00000 0.00000 0.00000 0.02720 D103 0.00176 0.00000 0.00000 0.00000 0.00000 0.00176 D104 3.13861 0.00000 0.00000 0.00000 0.00000 3.13861 D105 -0.02215 0.00000 0.00000 0.00000 0.00000 -0.02215 D106 3.10871 0.00000 0.00000 -0.00001 0.00000 3.10871 D107 -3.13280 0.00000 0.00000 0.00000 0.00000 -3.13280 D108 -0.00193 0.00000 0.00000 0.00000 0.00000 -0.00194 D109 3.13917 0.00000 0.00000 0.00000 0.00000 3.13917 D110 -0.00043 0.00000 0.00000 0.00000 0.00000 -0.00043 D111 0.00235 0.00000 0.00000 0.00000 0.00000 0.00235 D112 -3.13725 0.00000 0.00000 0.00000 0.00000 -3.13725 D113 -3.14042 0.00000 0.00000 0.00000 0.00000 -3.14043 D114 0.00062 0.00000 0.00000 0.00000 0.00000 0.00062 D115 -0.00083 0.00000 0.00000 0.00000 0.00000 -0.00083 D116 3.14022 0.00000 0.00000 0.00000 0.00000 3.14022 D117 0.00069 0.00000 0.00000 0.00000 0.00000 0.00069 D118 3.14116 0.00000 0.00000 0.00000 0.00000 3.14116 D119 -3.14035 0.00000 0.00000 0.00000 0.00000 -3.14035 D120 0.00012 0.00000 0.00000 0.00000 0.00000 0.00012 D121 3.13176 0.00000 0.00000 0.00000 0.00000 3.13176 D122 0.00071 0.00000 0.00000 0.00000 0.00000 0.00072 D123 -0.00873 0.00000 0.00000 0.00000 0.00000 -0.00873 D124 -3.13978 0.00000 0.00000 0.00001 0.00000 -3.13978 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000068 0.000006 NO RMS Displacement 0.000012 0.000004 NO Predicted change in Energy=-3.851650D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992905 7.927692 6.677245 2 9 0 -2.007034 10.812321 2.835649 3 9 0 2.412039 9.469471 -0.000108 4 8 0 1.072981 8.393430 4.471206 5 7 0 1.117249 11.169689 5.084440 6 7 0 2.151757 10.906537 5.914750 7 7 0 2.699663 12.550833 4.462377 8 7 0 -0.511389 7.358184 6.486224 9 7 0 3.789802 4.281881 11.978579 10 6 0 3.071511 11.759305 5.503190 11 6 0 1.464076 12.145300 4.227289 12 6 0 -0.104893 10.396138 5.145308 13 6 0 -0.064489 9.169019 4.193428 14 6 0 -1.365202 8.319440 4.372157 15 6 0 -1.373765 7.104236 3.433533 16 6 0 -1.499388 7.859304 5.800356 17 6 0 -2.209263 7.235669 8.040540 18 6 0 -0.890948 7.007109 7.765329 19 6 0 2.997861 4.744244 11.268423 20 6 0 0.109686 6.428984 8.681394 21 6 0 -0.108384 6.398471 10.064221 22 6 0 0.832839 5.843626 10.916359 23 6 0 2.017519 5.316178 10.389615 24 6 0 2.251281 5.348921 9.010527 25 6 0 1.300597 5.902595 8.167333 26 6 0 0.062452 9.652383 2.751351 27 6 0 1.187981 9.325468 1.997132 28 6 0 1.313258 9.799697 0.701567 29 6 0 0.352938 10.600281 0.105806 30 6 0 -0.775607 10.932581 0.846859 31 6 0 -0.899277 10.457740 2.141288 32 1 0 4.042587 11.816626 5.974289 33 1 0 0.794615 12.524701 3.468800 34 1 0 0.904677 7.946524 5.320410 35 1 0 -2.219802 8.957031 4.135840 36 1 0 -2.757775 7.022060 8.945763 37 1 0 -1.011554 6.825602 10.485839 38 1 0 0.658260 5.825476 11.985914 39 1 0 3.169995 4.940421 8.605425 40 1 0 1.475409 5.924259 7.098178 41 1 0 1.961295 8.705451 2.430142 42 1 0 0.485443 10.953824 -0.909422 43 1 0 -1.558937 11.555853 0.432550 44 1 0 -0.946220 11.045165 4.900696 45 1 0 -0.210299 10.061439 6.177612 46 1 0 -0.494589 6.482322 3.614661 47 1 0 -2.270371 6.502879 3.599935 48 1 0 -1.365039 7.426648 2.389960 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.904169 0.000000 3 F 8.727974 5.419684 0.000000 4 O 4.649188 4.244122 4.789946 0.000000 5 N 5.471831 3.865995 5.515419 2.843525 0.000000 6 N 5.993535 5.175450 6.092490 3.092456 1.352357 7 N 7.660574 5.274625 5.430588 4.464322 2.190560 8 N 2.553185 5.243540 7.421352 2.764464 4.375503 9 N 9.348861 12.642908 13.126243 8.980345 10.105127 10 C 7.268893 5.814136 5.997043 4.048238 2.083780 11 C 6.607206 3.970151 5.092109 3.780077 1.344177 12 C 4.096421 3.020906 5.802496 2.419224 1.447659 13 C 4.035574 2.884005 4.879468 1.404471 2.488592 14 C 2.848914 2.997875 5.891250 2.441316 3.846275 15 C 3.717709 3.808987 5.631743 2.953870 5.045647 16 C 1.733264 4.215151 7.178947 2.944319 4.279951 17 C 1.718013 6.318562 9.539304 4.985347 5.939758 18 C 2.539612 6.326692 8.790618 4.078008 5.342948 19 C 8.191614 11.531791 12.233182 7.951344 9.113983 20 C 3.986077 7.607028 9.482292 4.744752 6.035524 21 C 4.704316 8.679815 10.820087 6.054527 7.004635 22 C 6.078629 9.902054 11.610765 6.935356 7.903107 23 C 6.760625 10.171874 11.196063 6.737150 7.951035 24 C 6.292515 9.279607 9.909405 5.591320 7.112069 25 C 4.975494 7.966975 8.981370 4.462894 6.105746 26 C 5.265207 2.373886 3.622780 2.358821 2.976259 27 C 6.429389 3.622425 2.346917 2.646311 3.596891 28 C 7.599748 4.074808 1.344885 4.030571 4.596181 29 C 7.843545 3.614758 2.351563 4.944226 5.069043 30 C 6.923811 2.342255 3.608203 4.795879 4.647173 31 C 5.599939 1.354619 4.065349 3.685063 3.638048 32 H 8.069454 6.888948 6.622782 4.774525 3.125374 33 H 6.765494 3.344004 4.897326 4.260247 2.133177 34 H 4.127045 4.781725 5.735802 0.974268 3.238775 35 H 2.848853 2.275493 6.230779 3.357460 4.114804 36 H 2.453902 7.229328 10.618164 6.047893 6.865017 37 H 4.432352 8.683911 11.343109 6.555851 7.251069 38 H 6.777336 10.756382 12.649868 7.952183 8.740802 39 H 7.114984 9.724770 9.754075 5.780355 7.444117 40 H 4.914953 7.361366 7.989460 3.627635 5.630094 41 H 6.571673 4.511205 2.587086 2.247754 3.718895 42 H 8.877719 4.500891 2.596522 5.987652 6.030934 43 H 7.363153 2.555096 4.506532 5.765298 5.380629 44 H 4.130821 2.333230 6.146429 3.360556 2.075373 45 H 3.541950 3.867919 6.737307 2.709407 2.045880 46 H 4.208337 4.652230 5.517073 2.615966 5.170076 47 H 3.467273 4.384606 6.609535 3.938439 5.954733 48 H 4.613220 3.474705 4.914455 3.348163 5.237588 6 7 8 9 10 6 N 0.000000 7 N 2.261260 0.000000 8 N 4.473224 6.431983 0.000000 9 N 9.129035 11.227522 7.624293 0.000000 10 C 1.320054 1.359440 5.759635 9.917584 0.000000 11 C 2.203398 1.321514 5.649931 11.283831 2.088244 12 C 2.438241 3.602033 3.345513 9.962248 3.475032 13 C 3.300555 4.376018 2.955631 9.967359 4.273120 14 C 4.630514 5.868216 2.474326 10.036613 5.726808 15 C 5.748324 6.878717 3.182311 10.375255 6.761185 16 C 4.757056 6.436821 1.302950 8.885040 6.015932 17 C 6.083811 8.071665 2.305144 7.760270 7.401892 18 C 5.280931 7.384772 1.379648 6.862052 6.587998 19 C 8.206800 10.361178 6.482048 1.159859 9.080442 20 C 5.645605 7.873063 2.463315 5.387461 6.876461 21 C 6.530621 8.781648 3.726329 4.831208 7.723554 22 C 7.238004 9.493447 4.871029 3.508702 8.325221 23 C 7.162021 9.377510 5.079530 2.595296 8.154872 24 C 6.362455 8.529610 4.247539 3.509267 7.353041 25 C 5.553201 7.738421 2.868477 4.832023 6.673444 26 C 3.993143 4.275921 4.420624 11.308279 4.589790 27 C 4.333171 4.331928 5.187486 11.482009 4.665157 28 C 5.394947 4.861539 6.538546 12.796506 5.476048 29 C 6.088791 5.318974 7.208883 13.881533 6.153514 30 C 5.852662 5.269555 6.681958 13.747362 6.096327 31 C 4.873319 4.766640 5.351277 12.526012 5.363172 32 H 2.099296 2.151367 6.393628 9.637831 1.080837 33 H 3.231557 2.148741 6.124001 12.220129 3.147829 34 H 3.266516 5.015761 1.926268 8.129254 4.389292 35 H 5.106429 6.101080 3.316518 10.930733 6.141692 36 H 6.955553 8.969488 3.347920 7.718635 8.262771 37 H 6.896044 9.101291 4.065800 5.634874 8.114163 38 H 8.056472 10.295696 5.827852 3.491317 9.113716 39 H 6.623524 8.677812 4.887655 3.492278 7.492045 40 H 5.165370 7.235864 2.525469 5.645540 6.256141 41 H 4.125960 4.411591 4.937721 10.681014 4.472385 42 H 7.024824 6.025731 8.283591 14.884025 6.961188 43 H 6.651720 5.946862 7.440749 14.657096 6.869776 44 H 3.262666 3.968832 4.036931 10.875126 4.124944 45 H 2.522418 4.196068 2.737423 9.113469 3.756044 46 H 5.645107 6.910043 3.002215 9.651584 6.643054 47 H 6.656259 7.875455 3.486579 10.576398 7.732277 48 H 6.074670 6.861048 4.184828 11.331529 6.938811 11 12 13 14 15 11 C 0.000000 12 C 2.522695 0.000000 13 C 3.346028 1.553554 0.000000 14 C 4.760568 2.549277 1.563836 0.000000 15 C 5.839153 3.921330 2.560268 1.535516 0.000000 16 C 5.443016 2.968035 2.521211 1.506480 2.487521 17 C 7.220719 4.774862 4.810216 3.917146 4.684000 18 C 6.668198 4.355217 4.256215 3.668889 4.359703 19 C 10.329844 8.891767 8.888879 8.909368 9.277186 20 C 7.372224 5.318671 5.261176 4.931394 5.495147 21 C 8.340770 6.338538 6.491847 6.137533 6.787144 22 C 9.211580 7.410110 7.553888 7.334004 7.902589 23 C 9.215067 7.603511 7.587613 7.528093 7.942609 24 C 8.348043 6.779813 6.569656 6.589189 6.879313 25 C 7.383904 5.594637 5.322115 5.229817 5.568215 26 C 3.218319 2.512411 1.526218 2.538099 3.003522 27 C 3.605729 3.567754 2.533155 3.629267 3.682344 28 C 4.237371 4.702524 3.806447 4.778969 4.685001 29 C 4.539640 5.064372 4.351024 5.133809 5.126168 30 C 4.232514 4.383411 3.849073 4.427624 4.658851 31 C 3.575569 3.107889 2.562996 3.125090 3.625054 32 H 3.131893 4.461680 5.200900 6.636363 7.615702 33 H 1.080477 2.854921 3.538890 4.813011 5.838197 34 H 4.374650 2.655278 1.924543 2.488092 3.075882 35 H 4.872821 2.750072 2.166479 1.092112 2.154498 36 H 8.144668 5.732857 5.869235 4.953819 5.683918 37 H 8.578891 6.487837 6.781075 6.303469 7.067097 38 H 10.039212 8.262399 8.510258 8.263386 8.882994 39 H 8.601657 7.243075 6.914379 7.064442 7.216392 40 H 6.851531 5.129207 4.619235 4.608379 4.789548 41 H 3.912739 3.807845 2.725412 3.871177 3.833184 42 H 5.363127 6.108950 5.433878 6.185462 6.094033 43 H 4.887341 5.066485 4.698356 5.102196 5.371878 44 H 2.733734 1.090368 2.190343 2.807931 4.226852 45 H 3.309043 1.090314 2.180518 2.761889 4.198651 46 H 6.023371 4.220510 2.781780 2.169510 1.092033 47 H 6.795336 4.715394 3.510905 2.171533 1.092348 48 H 5.800460 4.242379 2.824851 2.173978 1.092277 16 17 18 19 20 16 C 0.000000 17 C 2.431310 0.000000 18 C 2.226557 1.365993 0.000000 19 C 7.734895 6.613665 5.702197 0.000000 20 C 3.596570 2.537510 1.474677 4.227602 0.000000 21 C 4.716935 3.034778 2.503547 3.719587 1.400248 22 C 5.972916 4.411632 3.775463 2.453550 2.420880 23 C 6.316441 5.202719 4.266767 1.435438 2.792164 24 C 5.538478 4.939346 3.764798 2.453795 2.421011 25 C 4.155864 3.756631 2.486850 3.720113 1.399862 26 C 3.866641 6.243134 5.748602 10.258995 6.749663 27 C 4.882223 7.240947 6.555062 10.498577 7.364218 28 C 6.137895 8.534807 7.909097 11.834439 8.745739 29 C 6.585740 8.991413 8.551400 12.879939 9.539372 30 C 5.874183 8.214109 7.955367 12.694234 9.079982 31 C 4.527779 6.848283 6.598239 11.451476 7.747378 32 H 6.812058 8.021234 7.118921 8.895948 7.198806 33 H 5.697765 7.609070 7.193407 11.234942 8.049722 34 H 2.453056 4.195360 3.175594 7.072119 3.772420 35 H 2.120050 4.267304 4.329115 9.790062 5.699087 36 H 3.489714 1.079779 2.208776 6.611394 2.940062 37 H 4.822891 2.753570 2.729224 4.584746 2.161135 38 H 6.859521 5.077135 4.648617 2.675367 3.403675 39 H 6.179921 5.875685 4.633380 2.675757 3.403980 40 H 3.778645 4.023015 2.686503 4.593608 2.150934 41 H 4.904144 7.143555 6.283619 9.740679 6.905715 42 H 7.650930 10.059222 9.629243 13.898599 10.611274 43 H 6.517773 8.773166 8.654879 13.585969 9.854568 44 H 3.356352 5.095701 4.951271 9.788020 6.059517 45 H 2.579433 3.930819 3.508997 8.030019 4.423352 46 H 2.771816 4.805835 4.202446 8.590588 5.102919 47 H 2.697435 4.501077 4.416737 9.468515 5.611717 48 H 3.440354 5.716489 5.412519 10.249746 6.538524 21 22 23 24 25 21 C 0.000000 22 C 1.385602 0.000000 23 C 2.407634 1.399688 0.000000 24 C 2.789237 2.426707 1.399143 0.000000 25 C 2.414395 2.789160 2.407571 1.386121 0.000000 26 C 8.005948 9.042537 8.998224 7.904938 6.702744 27 C 8.679044 9.581333 9.337896 8.132112 7.056920 28 C 10.062242 10.964638 10.698421 9.472493 8.421712 29 C 10.818413 11.820496 11.681152 10.510688 9.378408 30 C 10.293838 11.396463 11.419708 10.343345 9.121443 31 C 8.937340 10.064399 10.147820 9.122087 7.867783 32 H 7.957041 8.390665 8.114914 7.366052 6.877770 33 H 9.046860 10.005216 10.067570 9.182833 8.135387 34 H 5.091807 5.978460 5.818417 4.709336 3.526949 35 H 6.793380 8.061472 8.385726 7.534694 6.162445 36 H 2.942632 4.261979 5.272398 5.281499 4.281301 37 H 1.084398 2.133403 3.385691 3.873399 3.401978 38 H 2.146851 1.083862 2.157577 3.408482 3.872997 39 H 3.873211 3.408591 2.157018 1.083981 2.147639 40 H 3.395686 3.872712 3.390752 2.142444 1.083568 41 H 8.239228 9.026590 8.651216 7.392689 6.419337 42 H 11.896416 12.887354 12.720006 11.529896 10.419543 43 H 11.021424 12.176221 12.282822 11.252798 9.998157 44 H 6.996837 8.149188 8.469550 7.717637 6.493469 45 H 5.341671 6.429137 6.724704 6.024335 4.851575 46 H 6.461657 7.448811 7.319193 6.159527 4.928042 47 H 6.817044 7.974621 8.117513 7.145030 5.828660 48 H 7.844145 8.946289 8.938135 7.824744 6.542659 26 27 28 29 30 26 C 0.000000 27 C 1.393748 0.000000 28 C 2.405791 1.385308 0.000000 29 C 2.825208 2.428901 1.384948 0.000000 30 C 2.443018 2.785968 2.380734 1.390395 0.000000 31 C 1.394883 2.378963 2.720502 2.394065 1.384310 32 H 5.559924 5.492943 6.270474 7.037905 7.091338 33 H 3.049754 3.543393 3.918190 3.899769 3.446014 34 H 3.196774 3.609145 4.993486 5.876984 5.634940 35 H 2.758444 4.040149 4.998683 5.055733 4.099499 36 H 7.296782 8.316138 9.604965 10.031204 9.209420 37 H 8.304607 9.118412 10.487229 11.129022 10.480118 38 H 10.013859 10.597467 11.981651 12.807379 12.337627 39 H 8.132010 8.174751 9.462083 10.593080 10.567360 40 H 5.898328 6.137712 7.480773 8.486366 8.320418 41 H 2.146033 1.081634 2.145996 3.402901 3.867496 42 H 3.908187 3.404873 2.147690 1.083161 2.162226 43 H 3.410123 3.868862 3.377271 2.162208 1.083386 44 H 2.752625 3.992851 4.928399 4.987655 4.058987 45 H 3.461356 4.469144 5.690062 6.121635 5.430966 46 H 3.332400 3.678440 4.770682 5.476126 5.248286 47 H 4.010180 4.743015 5.666741 5.989941 5.425496 48 H 2.668751 3.205892 3.956679 4.270920 3.875585 31 32 33 34 35 31 C 0.000000 32 H 6.400038 0.000000 33 H 2.983937 4.162712 0.000000 34 H 4.434779 5.025110 4.939663 0.000000 35 H 2.823854 7.125636 4.718042 3.490945 0.000000 36 H 7.845941 8.835295 8.537895 5.235587 5.212378 37 H 9.101459 8.414793 9.218504 5.622283 6.806272 38 H 10.990925 9.137131 10.836948 6.999179 8.928244 39 H 9.422570 7.413938 9.463014 4.995962 8.072190 40 H 7.124770 6.524839 7.563181 2.752408 5.623854 41 H 3.367020 5.154820 4.126333 3.169552 4.522639 42 H 3.386795 7.796357 4.661766 6.930398 6.063019 43 H 2.135601 7.883904 3.961904 6.556510 4.572196 44 H 2.821631 5.161003 2.696267 3.633670 2.562678 45 H 4.113837 4.605329 3.796732 2.539849 3.070286 46 H 4.258937 7.389764 6.180102 2.647907 3.061401 47 H 4.432660 8.586437 6.758230 3.889097 2.512491 48 H 3.076733 7.833373 5.640757 3.742916 2.474022 36 37 38 39 40 36 H 0.000000 37 H 2.336604 0.000000 38 H 4.726905 2.457388 0.000000 39 H 6.291860 4.957339 4.303468 0.000000 40 H 4.747482 4.298098 4.956556 2.472114 0.000000 41 H 8.219291 8.790103 10.065035 7.332838 5.455426 42 H 11.095130 12.212092 13.878743 11.571523 9.507798 43 H 9.719429 11.124007 13.085618 11.529207 9.238653 44 H 5.985790 7.000201 8.945380 8.242338 6.075928 45 H 4.836334 5.447336 7.241143 6.598900 4.561284 46 H 5.816699 6.899144 8.475753 6.380780 4.040696 47 H 5.393050 7.007456 8.908445 7.556043 5.157846 48 H 6.714310 8.125851 9.936791 8.085781 5.700232 41 42 43 44 45 41 H 0.000000 42 H 4.287891 0.000000 43 H 4.950475 2.518495 0.000000 44 H 4.475661 5.984603 4.538783 0.000000 45 H 4.538507 7.176800 6.087515 1.771952 0.000000 46 H 3.518060 6.436002 6.082712 4.762079 4.411306 47 H 4.911897 6.909394 6.005915 4.906905 4.853006 48 H 3.563909 5.172154 4.573771 4.424123 4.756244 46 47 48 46 H 0.000000 47 H 1.775963 0.000000 48 H 1.774635 1.771162 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2319122 0.0729733 0.0655470 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.4776464137 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4351901837 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-13308.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= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 6.88D-15 for 3648. Iteration 1 A*A^-1 deviation from orthogonality is 2.72D-15 for 1639 136. Iteration 1 A^-1*A deviation from unit magnitude is 6.88D-15 for 3648. Iteration 1 A^-1*A deviation from orthogonality is 2.13D-15 for 2369 82. Error on total polarization charges = 0.01037 SCF Done: E(RwB97XD) = -1794.99735037 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 0.000000647 0.000001774 0.000001283 2 9 0.000000402 0.000002073 0.000000947 3 9 -0.000001886 -0.000000427 -0.000000454 4 8 -0.000000787 -0.000000160 0.000000196 5 7 0.000001711 -0.000000710 0.000000110 6 7 0.000001511 -0.000001222 -0.000000116 7 7 0.000002410 -0.000001796 0.000000028 8 7 0.000000115 0.000000027 0.000000451 9 7 -0.000000213 -0.000002753 -0.000002351 10 6 0.000001422 -0.000001593 -0.000001234 11 6 0.000002362 0.000000078 -0.000000140 12 6 0.000001008 0.000000199 0.000000502 13 6 0.000000423 0.000000306 -0.000000661 14 6 -0.000000510 0.000000630 0.000001341 15 6 -0.000001086 0.000001418 0.000000257 16 6 -0.000001429 0.000002110 0.000000236 17 6 0.000000210 0.000001678 0.000000728 18 6 -0.000000141 0.000000096 0.000000497 19 6 0.000000038 -0.000002917 -0.000000814 20 6 0.000000517 -0.000000643 -0.000000270 21 6 0.000000771 -0.000000424 0.000000067 22 6 0.000000094 -0.000000932 -0.000000877 23 6 0.000000233 -0.000001784 -0.000001484 24 6 -0.000000728 -0.000001298 -0.000001465 25 6 -0.000000685 -0.000001141 -0.000000400 26 6 -0.000001056 0.000000939 0.000000320 27 6 -0.000001026 -0.000000239 0.000000328 28 6 -0.000000314 -0.000000269 -0.000000618 29 6 -0.000001166 0.000000963 0.000000284 30 6 -0.000000647 0.000001237 0.000001376 31 6 0.000000669 0.000001181 0.000000942 32 1 0.000002109 -0.000002282 -0.000001013 33 1 0.000001444 0.000000000 0.000000155 34 1 -0.000000326 -0.000000277 -0.000000414 35 1 -0.000000574 0.000001925 0.000001112 36 1 0.000000355 0.000001359 0.000000718 37 1 0.000000808 0.000000201 0.000000477 38 1 0.000000737 -0.000001110 -0.000000363 39 1 -0.000001070 -0.000002431 -0.000001738 40 1 -0.000000891 -0.000000977 -0.000000857 41 1 -0.000001004 -0.000000532 -0.000000781 42 1 -0.000000995 0.000000779 0.000000147 43 1 -0.000000050 0.000001869 0.000000968 44 1 0.000001730 0.000001130 0.000000724 45 1 0.000001297 -0.000000172 0.000000753 46 1 -0.000002373 0.000000901 -0.000000052 47 1 -0.000002104 0.000001861 0.000000864 48 1 -0.000001964 0.000001354 0.000000292 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002917 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 0.000000910 RMS 0.000000189 Search for a local minimum. Step number 247 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 DE= -7.23D-11 DEPred=-3.85D-12 R= 1.88D+01 Trust test= 1.88D+01 RLast= 4.96D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 0 -1 0 -1 0 0 0 -1 0 0 -1 -1 -1 0 ITU= 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 0 -1 0 ITU= 0 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 ITU= 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 0 -1 -1 0 ITU= 0 0 -1 0 0 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 Eigenvalues --- 0.00001 0.00017 0.00249 0.00409 0.00524 Eigenvalues --- 0.00696 0.00751 0.00941 0.01040 0.01134 Eigenvalues --- 0.01286 0.01440 0.01493 0.01628 0.01791 Eigenvalues --- 0.01855 0.01858 0.01899 0.01964 0.02083 Eigenvalues --- 0.02136 0.02155 0.02229 0.02280 0.02299 Eigenvalues --- 0.02365 0.02514 0.02586 0.02826 0.02898 Eigenvalues --- 0.03042 0.03234 0.03495 0.03830 0.04310 Eigenvalues --- 0.04335 0.04771 0.04849 0.05121 0.05256 Eigenvalues --- 0.05362 0.05828 0.05917 0.06477 0.06770 Eigenvalues --- 0.07310 0.07398 0.08319 0.08582 0.09274 Eigenvalues --- 0.09566 0.11306 0.11814 0.12353 0.12768 Eigenvalues --- 0.13154 0.13885 0.14056 0.14616 0.14849 Eigenvalues --- 0.15027 0.15189 0.15631 0.15751 0.15878 Eigenvalues --- 0.16037 0.16712 0.17516 0.18376 0.18505 Eigenvalues --- 0.19277 0.19722 0.20568 0.21127 0.21489 Eigenvalues --- 0.21672 0.22064 0.22222 0.22498 0.22976 Eigenvalues --- 0.23493 0.24043 0.24217 0.24811 0.25859 Eigenvalues --- 0.26412 0.26906 0.28123 0.28379 0.29961 Eigenvalues --- 0.30430 0.30787 0.31479 0.31782 0.32432 Eigenvalues --- 0.32712 0.33578 0.34016 0.34168 0.34392 Eigenvalues --- 0.34695 0.34909 0.35254 0.35327 0.35332 Eigenvalues --- 0.35434 0.35531 0.35726 0.35814 0.36208 Eigenvalues --- 0.36457 0.36990 0.37168 0.37889 0.38278 Eigenvalues --- 0.38851 0.39673 0.40281 0.40972 0.42171 Eigenvalues --- 0.42887 0.44141 0.45280 0.45887 0.47221 Eigenvalues --- 0.47426 0.47876 0.48790 0.49018 0.50120 Eigenvalues --- 0.50710 0.52228 0.52987 0.54569 0.56846 Eigenvalues --- 0.58288 0.64025 1.20023 Eigenvalue 1 is 9.25D-06 Eigenvector: D57 D54 D60 D59 D56 1 0.24537 0.24436 0.21130 0.19369 0.19269 D58 D55 D38 D36 D62 1 0.19030 0.18929 0.17609 0.16926 0.15962 En-DIIS/RFO-DIIS IScMMF= 0 using points: 247 246 245 244 243 RFO step: Lambda=-1.98803203D-11. DidBck=T Rises=F RFO-DIIS coefs: 0.02775 0.48453 0.09585 0.34791 0.04396 Iteration 1 RMS(Cart)= 0.00005338 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27539 0.00000 0.00000 0.00000 0.00000 3.27539 R2 3.24657 0.00000 0.00000 0.00000 -0.00001 3.24657 R3 2.55986 0.00000 0.00000 -0.00001 -0.00001 2.55985 R4 2.54146 0.00000 0.00000 0.00000 0.00000 2.54147 R5 2.65407 0.00000 0.00000 0.00001 0.00001 2.65407 R6 1.84110 0.00000 0.00000 -0.00001 -0.00001 1.84109 R7 2.55559 0.00000 0.00000 0.00001 0.00000 2.55559 R8 2.54013 0.00000 0.00000 0.00000 0.00000 2.54013 R9 2.73568 0.00000 0.00000 0.00001 0.00001 2.73569 R10 2.49454 0.00000 0.00000 0.00000 0.00000 2.49454 R11 2.56897 0.00000 0.00000 -0.00001 -0.00001 2.56896 R12 2.49730 0.00000 0.00000 0.00000 0.00000 2.49730 R13 2.46222 0.00000 0.00000 0.00001 0.00001 2.46223 R14 2.60716 0.00000 0.00000 -0.00001 -0.00001 2.60715 R15 2.19182 0.00000 0.00000 0.00000 0.00000 2.19182 R16 2.04249 0.00000 0.00000 0.00000 0.00000 2.04249 R17 2.04180 0.00000 0.00000 0.00000 0.00000 2.04181 R18 2.93579 0.00000 0.00000 -0.00001 -0.00001 2.93578 R19 2.06050 0.00000 0.00000 0.00000 0.00000 2.06050 R20 2.06039 0.00000 0.00000 0.00000 0.00000 2.06040 R21 2.95522 0.00000 0.00000 0.00000 0.00000 2.95522 R22 2.88413 0.00000 0.00000 -0.00001 -0.00001 2.88412 R23 2.90170 0.00000 0.00000 -0.00001 -0.00001 2.90170 R24 2.84684 0.00000 0.00000 0.00000 0.00000 2.84684 R25 2.06379 0.00000 0.00000 0.00000 0.00000 2.06379 R26 2.06364 0.00000 0.00000 0.00000 0.00000 2.06365 R27 2.06424 0.00000 0.00000 0.00000 0.00000 2.06424 R28 2.06410 0.00000 0.00000 0.00000 0.00000 2.06411 R29 2.58135 0.00000 0.00000 0.00000 0.00001 2.58136 R30 2.04049 0.00000 0.00000 0.00000 0.00000 2.04049 R31 2.78674 0.00000 0.00000 0.00001 0.00001 2.78674 R32 2.71258 0.00000 0.00000 -0.00002 -0.00002 2.71257 R33 2.64609 0.00000 0.00000 0.00000 0.00000 2.64609 R34 2.64536 0.00000 0.00000 0.00000 0.00000 2.64535 R35 2.61841 0.00000 0.00000 0.00001 0.00000 2.61841 R36 2.04921 0.00000 0.00000 0.00000 0.00000 2.04921 R37 2.64503 0.00000 0.00000 0.00000 0.00000 2.64502 R38 2.04820 0.00000 0.00000 0.00000 0.00000 2.04820 R39 2.64400 0.00000 0.00000 0.00000 0.00000 2.64400 R40 2.61939 0.00000 0.00000 0.00000 0.00000 2.61938 R41 2.04843 0.00000 0.00000 0.00000 0.00000 2.04843 R42 2.04765 0.00000 0.00000 0.00000 0.00000 2.04764 R43 2.63380 0.00000 0.00000 0.00000 0.00000 2.63380 R44 2.63595 0.00000 0.00000 -0.00001 -0.00001 2.63594 R45 2.61785 0.00000 0.00000 0.00000 0.00000 2.61785 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04400 R47 2.61717 0.00000 0.00000 0.00001 0.00001 2.61718 R48 2.62746 0.00000 0.00000 0.00000 0.00000 2.62746 R49 2.04688 0.00000 0.00000 0.00000 0.00000 2.04688 R50 2.61597 0.00000 0.00000 -0.00001 -0.00001 2.61596 R51 2.04730 0.00000 0.00000 0.00000 0.00000 2.04730 A1 1.56332 0.00000 0.00000 0.00000 0.00000 1.56332 A2 1.86063 0.00000 0.00000 0.00000 0.00000 1.86064 A3 1.91279 0.00000 0.00000 0.00000 0.00000 1.91280 A4 2.11298 0.00000 0.00000 -0.00001 -0.00001 2.11297 A5 2.25553 0.00000 0.00000 0.00001 0.00001 2.25554 A6 1.78838 0.00000 0.00000 0.00000 0.00000 1.78837 A7 1.78572 0.00000 0.00000 0.00000 0.00001 1.78572 A8 1.95767 0.00000 0.00000 0.00000 0.00000 1.95767 A9 2.00893 0.00000 0.00000 0.00000 0.00000 2.00894 A10 2.12277 0.00000 0.00000 0.00000 0.00000 2.12277 A11 2.15146 0.00000 0.00000 0.00000 -0.00001 2.15146 A12 1.92894 0.00000 0.00000 -0.00001 -0.00001 1.92893 A13 2.14437 0.00000 0.00000 0.00001 0.00001 2.14437 A14 2.20985 0.00000 0.00000 0.00000 0.00000 2.20985 A15 1.95449 0.00000 0.00000 0.00000 0.00000 1.95450 A16 1.90065 0.00000 0.00000 0.00000 0.00000 1.90065 A17 1.86028 0.00000 0.00000 -0.00001 -0.00001 1.86026 A18 1.93133 0.00000 0.00000 0.00000 0.00000 1.93134 A19 1.91788 0.00000 0.00000 -0.00001 -0.00001 1.91787 A20 1.89709 0.00000 0.00000 0.00001 0.00002 1.89710 A21 1.91354 0.00000 0.00000 -0.00001 -0.00001 1.91353 A22 1.92945 0.00000 0.00000 -0.00002 -0.00002 1.92943 A23 1.86963 0.00000 0.00000 -0.00001 -0.00001 1.86963 A24 1.91501 0.00000 0.00000 0.00001 0.00001 1.91502 A25 1.90809 0.00000 0.00000 0.00002 0.00002 1.90811 A26 1.92754 0.00000 0.00000 0.00001 0.00001 1.92755 A27 1.94412 0.00000 0.00000 0.00000 0.00000 1.94412 A28 1.92663 0.00000 0.00000 0.00000 0.00000 1.92662 A29 1.88490 0.00000 0.00000 0.00000 0.00000 1.88490 A30 1.91484 0.00000 0.00000 0.00000 0.00000 1.91484 A31 1.90223 0.00000 0.00000 0.00001 0.00001 1.90223 A32 1.88995 0.00000 0.00000 0.00000 0.00000 1.88994 A33 1.92285 0.00000 0.00000 0.00000 0.00000 1.92285 A34 1.92531 0.00000 0.00000 -0.00001 -0.00001 1.92530 A35 1.92877 0.00000 0.00000 0.00002 0.00002 1.92879 A36 1.89867 0.00000 0.00000 -0.00001 -0.00001 1.89866 A37 1.89667 0.00000 0.00000 0.00000 0.00000 1.89668 A38 1.89083 0.00000 0.00000 -0.00001 -0.00001 1.89082 A39 1.98477 0.00000 0.00000 0.00000 0.00000 1.98477 A40 2.14639 0.00000 0.00000 -0.00001 -0.00001 2.14638 A41 2.15193 0.00000 0.00000 0.00001 0.00001 2.15194 A42 1.92595 0.00000 0.00000 0.00001 0.00001 1.92596 A43 2.10974 0.00000 0.00000 0.00001 0.00001 2.10974 A44 2.24728 0.00000 0.00000 -0.00002 -0.00001 2.24727 A45 1.99295 0.00000 0.00000 -0.00001 -0.00001 1.99294 A46 2.08175 0.00000 0.00000 -0.00001 -0.00001 2.08174 A47 2.20844 0.00000 0.00000 0.00002 0.00002 2.20845 A48 2.11336 0.00000 0.00000 0.00001 0.00001 2.11338 A49 2.09043 0.00000 0.00000 -0.00001 -0.00001 2.09042 A50 2.07939 0.00000 0.00000 0.00000 0.00000 2.07939 A51 2.10631 0.00000 0.00000 0.00000 0.00000 2.10631 A52 2.10029 0.00000 0.00000 0.00000 0.00000 2.10029 A53 2.07645 0.00000 0.00000 0.00000 0.00000 2.07645 A54 2.08794 0.00000 0.00000 0.00000 0.00000 2.08794 A55 2.09922 0.00000 0.00000 0.00000 -0.00001 2.09921 A56 2.09599 0.00000 0.00000 0.00000 0.00000 2.09599 A57 2.09185 0.00000 0.00000 0.00002 0.00001 2.09186 A58 2.09286 0.00000 0.00000 -0.00001 -0.00001 2.09285 A59 2.09847 0.00000 0.00000 -0.00001 -0.00001 2.09846 A60 2.08788 0.00000 0.00000 0.00001 0.00001 2.08789 A61 2.09572 0.00000 0.00000 0.00000 0.00000 2.09571 A62 2.09958 0.00000 0.00000 0.00000 0.00000 2.09958 A63 2.10633 0.00000 0.00000 0.00000 0.00000 2.10633 A64 2.08526 0.00000 0.00000 -0.00001 -0.00001 2.08526 A65 2.09158 0.00000 0.00000 0.00001 0.00000 2.09158 A66 2.09924 0.00000 0.00000 0.00000 0.00000 2.09924 A67 2.13976 0.00000 0.00000 -0.00001 -0.00001 2.13975 A68 2.04377 0.00000 0.00000 0.00001 0.00001 2.04378 A69 2.09303 0.00000 0.00000 -0.00001 -0.00001 2.09303 A70 2.08884 0.00000 0.00000 0.00001 0.00001 2.08885 A71 2.10130 0.00000 0.00000 0.00000 0.00000 2.10130 A72 2.06891 0.00000 0.00000 0.00000 0.00000 2.06891 A73 2.07603 0.00000 0.00000 0.00000 0.00000 2.07603 A74 2.13824 0.00000 0.00000 0.00000 0.00000 2.13825 A75 2.06201 0.00000 0.00000 0.00000 0.00000 2.06201 A76 2.10255 0.00000 0.00000 0.00000 0.00000 2.10255 A77 2.11863 0.00000 0.00000 0.00000 0.00000 2.11863 A78 2.08163 0.00000 0.00000 0.00000 0.00000 2.08164 A79 2.11828 0.00000 0.00000 0.00000 0.00000 2.11828 A80 2.08327 0.00000 0.00000 0.00000 0.00000 2.08327 A81 2.08377 0.00000 0.00000 0.00000 0.00000 2.08377 A82 2.05169 0.00000 0.00000 0.00000 0.00000 2.05169 A83 2.14768 0.00000 0.00000 0.00000 0.00000 2.14767 A84 3.14149 0.00000 0.00000 -0.00001 0.00000 3.14149 A85 3.14190 0.00000 0.00000 0.00000 0.00000 3.14189 D1 0.00025 0.00000 0.00000 -0.00002 -0.00001 0.00024 D2 3.12763 0.00000 0.00000 0.00000 -0.00001 3.12762 D3 0.00807 0.00000 0.00000 0.00001 0.00001 0.00808 D4 -3.11310 0.00000 0.00000 0.00002 0.00002 -3.11307 D5 1.26435 0.00000 0.00001 -0.00002 -0.00002 1.26433 D6 -0.84910 0.00000 0.00001 -0.00002 -0.00001 -0.84910 D7 -2.95013 0.00000 0.00001 -0.00001 -0.00001 -2.95013 D8 0.00508 0.00000 0.00000 0.00000 0.00000 0.00508 D9 3.08666 0.00000 0.00000 0.00000 0.00000 3.08667 D10 -0.00609 0.00000 0.00000 0.00001 0.00001 -0.00608 D11 -3.14016 0.00000 0.00000 -0.00001 -0.00001 -3.14017 D12 -3.08131 0.00000 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0.00000 0.00001 0.00000 0.00000 -3.13850 D50 2.04343 0.00000 0.00001 -0.00003 -0.00003 2.04341 D51 -1.06626 0.00000 0.00000 -0.00001 -0.00001 -1.06627 D52 -2.13106 0.00000 0.00001 -0.00001 0.00000 -2.13105 D53 1.04244 0.00000 0.00000 0.00001 0.00002 1.04245 D54 1.00704 0.00000 -0.00001 0.00009 0.00008 1.00713 D55 3.10352 0.00000 -0.00001 0.00007 0.00007 3.10358 D56 -1.08916 0.00000 -0.00001 0.00007 0.00006 -1.08910 D57 -1.13154 0.00000 -0.00001 0.00010 0.00009 -1.13145 D58 0.96493 0.00000 -0.00001 0.00008 0.00007 0.96500 D59 3.05544 0.00000 -0.00001 0.00008 0.00007 3.05551 D60 3.08501 0.00000 -0.00001 0.00009 0.00009 3.08509 D61 -1.10170 0.00000 -0.00001 0.00008 0.00007 -1.10164 D62 0.98881 0.00000 -0.00001 0.00007 0.00007 0.98887 D63 2.36967 0.00000 0.00000 0.00002 0.00001 2.36968 D64 -0.78750 0.00000 -0.00001 0.00003 0.00002 -0.78748 D65 -1.76458 0.00000 0.00000 0.00001 0.00001 -1.76457 D66 1.36143 0.00000 -0.00001 0.00002 0.00001 1.36145 D67 0.30964 0.00000 0.00000 0.00002 0.00002 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3.13921 0.00000 0.00000 0.00000 0.00000 3.13921 D87 -3.11603 0.00000 0.00000 -0.00002 -0.00002 -3.11605 D88 0.01590 0.00000 0.00000 0.00000 0.00000 0.01590 D89 3.13798 0.00000 0.00000 -0.00001 -0.00001 3.13797 D90 0.00040 0.00000 0.00000 -0.00001 -0.00001 0.00039 D91 0.00603 0.00000 0.00000 -0.00003 -0.00003 0.00600 D92 -3.13154 0.00000 0.00000 -0.00003 -0.00003 -3.13157 D93 -3.14159 0.00000 0.00000 0.00002 0.00002 -3.14157 D94 0.00316 0.00000 0.00000 0.00003 0.00004 0.00320 D95 -0.00402 0.00000 0.00000 0.00002 0.00002 -0.00400 D96 3.14074 0.00000 0.00000 0.00003 0.00004 3.14078 D97 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00001 D98 -3.13507 0.00000 0.00000 0.00000 0.00000 -3.13507 D99 3.13841 0.00000 0.00000 -0.00001 -0.00002 3.13839 D100 0.00335 0.00000 -0.00001 -0.00002 -0.00002 0.00333 D101 -3.10965 0.00000 0.00000 0.00000 0.00000 -3.10965 D102 0.02720 0.00000 0.00000 -0.00001 -0.00001 0.02719 D103 0.00176 0.00000 0.00000 -0.00002 -0.00002 0.00174 D104 3.13861 0.00000 0.00000 -0.00003 -0.00003 3.13858 D105 -0.02215 0.00000 0.00000 0.00004 0.00004 -0.02211 D106 3.10871 0.00000 0.00001 -0.00002 -0.00001 3.10870 D107 -3.13280 0.00000 0.00000 0.00006 0.00006 -3.13274 D108 -0.00194 0.00000 0.00000 0.00000 0.00001 -0.00193 D109 3.13917 0.00000 0.00000 0.00001 0.00001 3.13918 D110 -0.00043 0.00000 0.00000 0.00002 0.00001 -0.00042 D111 0.00235 0.00000 0.00000 0.00002 0.00002 0.00237 D112 -3.13725 0.00000 0.00000 0.00003 0.00003 -3.13722 D113 -3.14043 0.00000 0.00000 0.00000 0.00001 -3.14042 D114 0.00062 0.00000 0.00000 -0.00001 -0.00001 0.00061 D115 -0.00083 0.00000 0.00000 0.00000 0.00000 -0.00083 D116 3.14022 0.00000 0.00000 -0.00002 -0.00002 3.14020 D117 0.00069 0.00000 0.00000 -0.00001 -0.00001 0.00068 D118 3.14116 0.00000 0.00000 -0.00002 -0.00002 3.14114 D119 -3.14035 0.00000 0.00000 0.00001 0.00001 -3.14035 D120 0.00012 0.00000 0.00000 0.00000 0.00000 0.00011 D121 3.13176 0.00000 0.00000 -0.00004 -0.00004 3.13172 D122 0.00072 0.00000 0.00000 0.00001 0.00000 0.00072 D123 -0.00873 0.00000 0.00000 -0.00003 -0.00003 -0.00876 D124 -3.13978 0.00000 -0.00001 0.00002 0.00001 -3.13976 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000300 0.000006 NO RMS Displacement 0.000053 0.000004 NO Predicted change in Energy=-5.006545D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992944 7.927677 6.677228 2 9 0 -2.006985 10.812387 2.835658 3 9 0 2.412078 9.469438 -0.000063 4 8 0 1.072936 8.393398 4.471221 5 7 0 1.117244 11.169671 5.084443 6 7 0 2.151765 10.906503 5.914735 7 7 0 2.699655 12.550812 4.462379 8 7 0 -0.511421 7.358186 6.486233 9 7 0 3.789931 4.282039 11.978506 10 6 0 3.071509 11.759278 5.503175 11 6 0 1.464059 12.145298 4.227302 12 6 0 -0.104898 10.396114 5.145329 13 6 0 -0.064519 9.169014 4.193432 14 6 0 -1.365237 8.319442 4.372153 15 6 0 -1.373797 7.104248 3.433523 16 6 0 -1.499423 7.859299 5.800351 17 6 0 -2.209311 7.235643 8.040520 18 6 0 -0.890987 7.007096 7.765327 19 6 0 2.997946 4.744357 11.268368 20 6 0 0.109658 6.428974 8.681389 21 6 0 -0.108387 6.398461 10.064222 22 6 0 0.832875 5.843658 10.916348 23 6 0 2.017558 5.316235 10.389590 24 6 0 2.251274 5.348950 9.010494 25 6 0 1.300561 5.902587 8.167312 26 6 0 0.062453 9.652370 2.751361 27 6 0 1.187996 9.325443 1.997167 28 6 0 1.313293 9.799673 0.701603 29 6 0 0.352989 10.600279 0.105832 30 6 0 -0.775556 10.932594 0.846877 31 6 0 -0.899252 10.457747 2.141295 32 1 0 4.042592 11.816594 5.974260 33 1 0 0.794594 12.524707 3.468818 34 1 0 0.904620 7.946500 5.320422 35 1 0 -2.219834 8.957041 4.135844 36 1 0 -2.757826 7.022002 8.945732 37 1 0 -1.011568 6.825553 10.485856 38 1 0 0.658310 5.825509 11.985906 39 1 0 3.169974 4.940440 8.605371 40 1 0 1.475341 5.924230 7.098154 41 1 0 1.961309 8.705431 2.430191 42 1 0 0.485518 10.953834 -0.909389 43 1 0 -1.558861 11.555894 0.432566 44 1 0 -0.946234 11.045146 4.900753 45 1 0 -0.210255 10.061390 6.177632 46 1 0 -0.494666 6.482283 3.614709 47 1 0 -2.270442 6.502934 3.599878 48 1 0 -1.365000 7.426646 2.389946 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.904215 0.000000 3 F 8.727973 5.419682 0.000000 4 O 4.649166 4.244112 4.789942 0.000000 5 N 5.471849 3.865939 5.515396 2.843536 0.000000 6 N 5.993566 5.175401 6.092435 3.092459 1.352360 7 N 7.660589 5.274542 5.430557 4.464346 2.190557 8 N 2.553186 5.243559 7.421339 2.764439 4.375497 9 N 9.348884 12.642838 13.126070 8.980238 10.104991 10 C 7.268917 5.814065 5.996986 4.048255 2.083777 11 C 6.607219 3.970072 5.092110 3.780109 1.344180 12 C 4.096426 3.020894 5.802496 2.419212 1.447663 13 C 4.035571 2.883991 4.879467 1.404475 2.488592 14 C 2.848909 2.997905 5.891254 2.441305 3.846280 15 C 3.717701 3.809025 5.631740 2.953849 5.045640 16 C 1.733262 4.215181 7.178941 2.944296 4.279957 17 C 1.718010 6.318593 9.539290 4.985322 5.939775 18 C 2.539617 6.326716 8.790601 4.077985 5.342954 19 C 8.191633 11.531735 12.233036 7.951249 9.113870 20 C 3.986090 7.607040 9.482256 4.744722 6.035516 21 C 4.704349 8.679836 10.820051 6.054500 7.004629 22 C 6.078665 9.902051 11.610693 6.935306 7.903062 23 C 6.760651 10.171850 11.195966 6.737087 7.950967 24 C 6.292518 9.279575 9.909310 5.591256 7.112010 25 C 4.975493 7.966965 8.981310 4.462852 6.105723 26 C 5.265212 2.373883 3.622780 2.358814 2.976248 27 C 6.429385 3.622427 2.346921 2.646297 3.596867 28 C 7.599747 4.074805 1.344886 4.030559 4.596152 29 C 7.843553 3.614751 2.351566 4.944215 5.069010 30 C 6.923823 2.342246 3.608205 4.795864 4.647135 31 C 5.599954 1.354615 4.065351 3.685053 3.638022 32 H 8.069486 6.888877 6.622707 4.774542 3.125371 33 H 6.765502 3.343916 4.897352 4.260282 2.133183 34 H 4.127019 4.781716 5.735795 0.974265 3.238785 35 H 2.848846 2.275543 6.230801 3.357455 4.114809 36 H 2.453903 7.229370 10.618150 6.047869 6.865048 37 H 4.432400 8.683963 11.343103 6.555847 7.251100 38 H 6.777376 10.756383 12.649798 7.952136 8.740760 39 H 7.114976 9.724724 9.753960 5.780285 7.444055 40 H 4.914931 7.361354 7.989410 3.627602 5.630090 41 H 6.571671 4.511211 2.587090 2.247749 3.718868 42 H 8.877730 4.500884 2.596523 5.987641 6.030894 43 H 7.363176 2.555087 4.506531 5.765282 5.380582 44 H 4.130798 2.333235 6.146472 3.360553 2.075377 45 H 3.541989 3.867948 6.737281 2.709357 2.045874 46 H 4.208276 4.652293 5.517140 2.615979 5.170104 47 H 3.467274 4.384613 6.609518 3.938434 5.954727 48 H 4.613244 3.474774 4.914414 3.348111 5.237565 6 7 8 9 10 6 N 0.000000 7 N 2.261256 0.000000 8 N 4.473222 6.431979 0.000000 9 N 9.128879 11.227354 7.624262 0.000000 10 C 1.320051 1.359434 5.759635 9.917416 0.000000 11 C 2.203402 1.321514 5.649931 11.283691 2.088243 12 C 2.438239 3.602036 3.345488 9.962123 3.475029 13 C 3.300555 4.376020 2.955630 9.967280 4.273121 14 C 4.630523 5.868217 2.474338 10.036582 5.726813 15 C 5.748317 6.878708 3.182328 10.375244 6.761176 16 C 4.757069 6.436825 1.302956 8.885024 6.015942 17 C 6.083844 8.071683 2.305137 7.760310 7.401922 18 C 5.280947 7.384779 1.379644 6.862055 6.588014 19 C 8.206670 10.361043 6.482019 1.159860 9.080306 20 C 5.645603 7.873058 2.463308 5.387459 6.876463 21 C 6.530618 8.781639 3.726328 4.831212 7.723552 22 C 7.237955 9.493392 4.871021 3.508706 8.325171 23 C 7.161944 9.377431 5.079518 2.595288 8.154794 24 C 6.362391 8.529549 4.247518 3.509254 7.352983 25 C 5.553181 7.738404 2.868462 4.832012 6.673433 26 C 3.993120 4.275907 4.420620 11.308172 4.589767 27 C 4.333122 4.331903 5.187469 11.481860 4.665111 28 C 5.394892 4.861502 6.538531 12.796350 5.475990 29 C 6.088738 5.318921 7.208875 13.881394 6.153450 30 C 5.852613 5.269495 6.681953 13.747244 6.096263 31 C 4.873288 4.766600 5.351278 12.525914 5.363130 32 H 2.099294 2.151358 6.393633 9.637651 1.080837 33 H 3.231565 2.148744 6.124002 12.220000 3.147830 34 H 3.266527 5.015783 1.926239 8.129168 4.389314 35 H 5.106440 6.101080 3.316525 10.930703 6.141696 36 H 6.955600 8.969521 3.347909 7.718694 8.262816 37 H 6.896083 9.101321 4.065812 5.634879 8.114201 38 H 8.056427 10.295643 5.827845 3.491333 9.113668 39 H 6.623457 8.677750 4.887629 3.492259 7.491986 40 H 5.165372 7.235872 2.525450 5.645525 6.256156 41 H 4.125899 4.411564 4.937706 10.680851 4.472332 42 H 7.024763 6.025664 8.283585 14.883878 6.961111 43 H 6.651664 5.946782 7.440750 14.656987 6.869700 44 H 3.262664 3.968843 4.036890 10.874992 4.124943 45 H 2.522393 4.196057 2.737380 9.113316 3.756020 46 H 5.645125 6.910085 3.002189 9.651526 6.643085 47 H 6.656267 7.875443 3.486639 10.576478 7.732278 48 H 6.074634 6.861012 4.184836 11.331476 6.938769 11 12 13 14 15 11 C 0.000000 12 C 2.522706 0.000000 13 C 3.346037 1.553549 0.000000 14 C 4.760574 2.549278 1.563835 0.000000 15 C 5.839152 3.921322 2.560260 1.535513 0.000000 16 C 5.443022 2.968027 2.521208 1.506481 2.487521 17 C 7.220733 4.774857 4.810212 3.917141 4.683990 18 C 6.668207 4.355200 4.256216 3.668895 4.359710 19 C 10.329731 8.891658 8.888812 8.909342 9.277177 20 C 7.372221 5.318642 5.261170 4.931399 5.495155 21 C 8.340765 6.338513 6.491846 6.137547 6.787162 22 C 9.211535 7.410056 7.553866 7.334009 7.902604 23 C 9.215002 7.603438 7.587577 7.528088 7.942616 24 C 8.347992 6.779742 6.569617 6.589171 6.879303 25 C 7.383891 5.594593 5.322096 5.229808 5.568208 26 C 3.218321 2.512418 1.526213 2.538102 3.003512 27 C 3.605731 3.567750 2.533150 3.629270 3.682338 28 C 4.237363 4.702522 3.806438 4.778970 4.684993 29 C 4.539612 5.064374 4.351013 5.133811 5.126164 30 C 4.232470 4.383410 3.849055 4.427624 4.658848 31 C 3.575541 3.107896 2.562982 3.125095 3.625052 32 H 3.131891 4.461677 5.200902 6.636371 7.615695 33 H 1.080478 2.854940 3.538901 4.813017 5.838197 34 H 4.374676 2.655258 1.924546 2.488081 3.075867 35 H 4.872824 2.750081 2.166479 1.092113 2.154502 36 H 8.144695 5.732863 5.869235 4.953815 5.683903 37 H 8.578922 6.487848 6.781099 6.303502 7.067126 38 H 10.039168 8.262349 8.510238 8.263394 8.883011 39 H 8.601605 7.243000 6.914332 7.064413 7.216366 40 H 6.851540 5.129173 4.619220 4.608362 4.789524 41 H 3.912742 3.807833 2.725419 3.871190 3.833196 42 H 5.363089 6.108949 5.433867 6.185467 6.094034 43 H 4.887276 5.066482 4.698337 5.102202 5.371885 44 H 2.733749 1.090370 2.190342 2.807925 4.226849 45 H 3.309046 1.090316 2.180510 2.761905 4.198650 46 H 6.023422 4.220520 2.781810 2.169509 1.092035 47 H 6.795324 4.715384 3.510895 2.171522 1.092348 48 H 5.800442 4.242374 2.824829 2.173990 1.092278 16 17 18 19 20 16 C 0.000000 17 C 2.431305 0.000000 18 C 2.226561 1.365995 0.000000 19 C 7.734881 6.613700 5.702199 0.000000 20 C 3.596575 2.537527 1.474681 4.227600 0.000000 21 C 4.716951 3.034819 2.503561 3.719587 1.400250 22 C 5.972926 4.411678 3.775476 2.453551 2.420884 23 C 6.316443 5.202757 4.266779 1.435428 2.792172 24 C 5.538465 4.939360 3.764796 2.453782 2.421008 25 C 4.155855 3.756636 2.486848 3.720102 1.399860 26 C 3.866639 6.243131 5.748598 10.258904 6.749648 27 C 4.882214 7.240931 6.555042 10.498449 7.364182 28 C 6.137887 8.534793 7.909080 11.834306 8.745705 29 C 6.585738 8.991409 8.551392 12.879822 9.539349 30 C 5.874183 8.214109 7.955364 12.694135 9.079966 31 C 4.527784 6.848289 6.598242 11.451394 7.747370 32 H 6.812074 8.021273 7.118946 8.895807 7.198816 33 H 5.697771 7.609080 7.193414 11.234838 8.049720 34 H 2.453030 4.195332 3.175570 7.072042 3.772393 35 H 2.120051 4.267296 4.329119 9.790037 5.699091 36 H 3.489709 1.079778 2.208771 6.611445 2.940072 37 H 4.822923 2.753621 2.729244 4.584747 2.161138 38 H 6.859534 5.077184 4.648629 2.675378 3.403677 39 H 6.179898 5.875689 4.633373 2.675741 3.403975 40 H 3.778624 4.022998 2.686489 4.593594 2.150928 41 H 4.904139 7.143538 6.283599 9.740539 6.905675 42 H 7.650931 10.059220 9.629237 13.898476 10.611251 43 H 6.517781 8.773176 8.654884 13.585880 9.854560 44 H 3.356325 5.095666 4.951231 9.787901 6.059468 45 H 2.579438 3.930830 3.508972 8.029880 4.423301 46 H 2.771776 4.805764 4.202396 8.590531 5.102872 47 H 2.697458 4.501099 4.416791 9.468592 5.611782 48 H 3.440366 5.716496 5.412525 10.249700 6.538519 21 22 23 24 25 21 C 0.000000 22 C 1.385604 0.000000 23 C 2.407638 1.399687 0.000000 24 C 2.789232 2.426699 1.399143 0.000000 25 C 2.414393 2.789157 2.407574 1.386118 0.000000 26 C 8.005939 9.042502 8.998170 7.904878 6.702709 27 C 8.679010 9.581270 9.337810 8.132024 7.056862 28 C 10.062210 10.964574 10.698333 9.472403 8.421655 29 C 10.818396 11.820448 11.681079 10.510611 9.378362 30 C 10.293830 11.396428 11.419648 10.343279 9.121404 31 C 8.937340 10.064374 10.147773 9.122034 7.867753 32 H 7.957046 8.390618 8.114837 7.365999 6.877767 33 H 9.046857 10.005178 10.067513 9.182787 8.135375 34 H 5.091782 5.978417 5.818367 4.709285 3.526915 35 H 6.793395 8.061478 8.385721 7.534676 6.162435 36 H 2.942677 4.262036 5.272444 5.281513 4.281300 37 H 1.084397 2.133404 3.385692 3.873394 3.401977 38 H 2.146850 1.083862 2.157577 3.408477 3.872994 39 H 3.873206 3.408584 2.157017 1.083981 2.147633 40 H 3.395681 3.872707 3.390754 2.142443 1.083566 41 H 8.239186 9.026515 8.651119 7.392593 6.419275 42 H 11.896398 12.887304 12.719929 11.529817 10.419496 43 H 11.021425 12.176195 12.282771 11.252739 9.998124 44 H 6.996791 8.149115 8.469464 7.717556 6.493412 45 H 5.341630 6.429060 6.724600 6.024228 4.851498 46 H 6.461615 7.448768 7.319150 6.159475 4.927990 47 H 6.817121 7.974707 8.117597 7.145093 5.828716 48 H 7.844154 8.946286 8.938112 7.824699 6.542624 26 27 28 29 30 26 C 0.000000 27 C 1.393750 0.000000 28 C 2.405787 1.385309 0.000000 29 C 2.825202 2.428907 1.384953 0.000000 30 C 2.443009 2.785972 2.380737 1.390394 0.000000 31 C 1.394880 2.378968 2.720502 2.394062 1.384304 32 H 5.559896 5.492888 6.270403 7.037829 7.091267 33 H 3.049769 3.543418 3.918206 3.899758 3.445979 34 H 3.196766 3.609129 4.993472 5.876971 5.634923 35 H 2.758461 4.040169 4.998703 5.055754 4.099518 36 H 7.296783 8.316124 9.604954 10.031205 9.209429 37 H 8.304626 9.118408 10.487229 11.129037 10.480143 38 H 10.013827 10.597406 11.981590 12.807334 12.337595 39 H 8.131938 8.174647 9.461975 10.592986 10.567277 40 H 5.898295 6.137661 7.480721 8.486323 8.320379 41 H 2.146042 1.081636 2.145998 3.402908 3.867501 42 H 3.908181 3.404878 2.147694 1.083161 2.162228 43 H 3.410114 3.868865 3.377272 2.162204 1.083385 44 H 2.752664 3.992885 4.928441 4.987701 4.059028 45 H 3.461358 4.469118 5.690044 6.121634 5.430977 46 H 3.332447 3.678499 4.770742 5.476187 5.248339 47 H 4.010153 4.742999 5.666714 5.989907 5.425457 48 H 2.668725 3.205854 3.956643 4.270903 3.875588 31 32 33 34 35 31 C 0.000000 32 H 6.399993 0.000000 33 H 2.983916 4.162710 0.000000 34 H 4.434768 5.025137 4.939689 0.000000 35 H 2.823876 7.125643 4.718043 3.490936 0.000000 36 H 7.845955 8.835352 8.537918 5.235559 5.212374 37 H 9.101491 8.414838 9.218535 5.622277 6.806306 38 H 10.990905 9.137086 10.836910 6.999139 8.928252 39 H 9.422503 7.413885 9.462966 4.995910 8.072161 40 H 7.124739 6.524865 7.563186 2.752385 5.623836 41 H 3.367028 5.154755 4.126359 3.169544 4.522667 42 H 3.386793 7.796265 4.661745 6.930386 6.063042 43 H 2.135596 7.883820 3.961840 6.556494 4.572219 44 H 2.821676 5.161001 2.696298 3.633647 2.562679 45 H 4.113859 4.605302 3.796752 2.539787 3.070325 46 H 4.258985 7.389794 6.180159 2.647903 3.061407 47 H 4.432626 8.586446 6.758208 3.889109 2.512462 48 H 3.076739 7.833327 5.640748 3.742875 2.474068 36 37 38 39 40 36 H 0.000000 37 H 2.336662 0.000000 38 H 4.726969 2.457383 0.000000 39 H 6.291865 4.957334 4.303465 0.000000 40 H 4.747457 4.298095 4.956552 2.472111 0.000000 41 H 8.219273 8.790089 10.064962 7.332727 5.455376 42 H 11.095134 12.212107 13.878696 11.571425 9.507755 43 H 9.719450 11.124041 13.085596 11.529131 9.238619 44 H 5.985767 7.000186 8.945310 8.242257 6.075884 45 H 4.836360 5.447342 7.241073 6.598787 4.561215 46 H 5.816615 6.899107 8.475709 6.380719 4.040636 47 H 5.393063 7.007534 8.908532 7.556088 5.157879 48 H 6.714316 8.125883 9.936794 8.085711 5.700176 41 42 43 44 45 41 H 0.000000 42 H 4.287897 0.000000 43 H 4.950479 2.518493 0.000000 44 H 4.475684 5.984648 4.538819 0.000000 45 H 4.538461 7.176798 6.087534 1.771965 0.000000 46 H 3.518136 6.436069 6.082769 4.762094 4.411290 47 H 4.911912 6.909364 6.005882 4.906882 4.853019 48 H 3.563881 5.172145 4.573796 4.424145 4.756247 46 47 48 46 H 0.000000 47 H 1.775958 0.000000 48 H 1.774640 1.771159 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2319094 0.0729744 0.0655475 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.4817344115 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4392780745 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-13308.chk" B after Tr= 0.000049 -0.000011 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= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 9.33D-15 for 3665. Iteration 1 A*A^-1 deviation from orthogonality is 2.77D-15 for 3663 3556. Iteration 1 A^-1*A deviation from unit magnitude is 9.10D-15 for 3665. Iteration 1 A^-1*A deviation from orthogonality is 2.18D-15 for 3661 3473. Error on total polarization charges = 0.01037 SCF Done: E(RwB97XD) = -1794.99735037 A.U. after 4 cycles NFock= 4 Conv=0.97D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001165 0.000000320 0.000001151 2 9 -0.000002598 -0.000000075 0.000002438 3 9 -0.000002480 -0.000000163 0.000000463 4 8 0.000000707 0.000001939 -0.000004141 5 7 0.000000602 -0.000001230 0.000000426 6 7 -0.000002137 -0.000001115 -0.000000835 7 7 -0.000000033 0.000003725 -0.000003492 8 7 -0.000003779 0.000002138 -0.000007011 9 7 -0.000002104 -0.000001827 -0.000004164 10 6 0.000006466 -0.000003250 0.000000827 11 6 0.000003007 -0.000003935 0.000000118 12 6 0.000001243 0.000003733 0.000000962 13 6 0.000005381 -0.000005077 0.000003021 14 6 0.000000531 0.000003967 0.000001133 15 6 -0.000002444 -0.000002697 0.000000750 16 6 0.000001827 0.000000818 0.000003493 17 6 0.000003129 -0.000000433 0.000004697 18 6 -0.000002453 -0.000000268 0.000001842 19 6 0.000005060 -0.000006421 0.000005852 20 6 -0.000002833 -0.000000166 0.000001554 21 6 0.000001907 -0.000000502 -0.000001076 22 6 -0.000003239 -0.000001232 -0.000000162 23 6 -0.000003152 0.000000865 -0.000007441 24 6 0.000000614 -0.000003406 -0.000002284 25 6 -0.000001009 0.000000040 -0.000000351 26 6 0.000000573 0.000001200 0.000002581 27 6 -0.000001961 0.000000661 -0.000002330 28 6 -0.000002222 0.000002010 -0.000002615 29 6 0.000002014 -0.000002065 0.000002776 30 6 0.000000356 0.000003215 -0.000004964 31 6 0.000002611 0.000002754 0.000003154 32 1 0.000002316 -0.000002661 -0.000000756 33 1 0.000002070 -0.000000271 0.000001626 34 1 -0.000000787 -0.000001689 0.000002690 35 1 -0.000000375 0.000001466 0.000000555 36 1 -0.000000477 0.000002311 0.000001267 37 1 0.000000890 0.000001246 0.000000304 38 1 0.000001240 -0.000000590 -0.000000432 39 1 -0.000000232 -0.000001592 -0.000001649 40 1 0.000000179 -0.000001003 -0.000002127 41 1 -0.000002840 -0.000000623 -0.000001012 42 1 -0.000001302 0.000000418 0.000000272 43 1 -0.000000786 0.000002189 0.000000766 44 1 0.000002545 0.000000425 0.000001751 45 1 -0.000000457 0.000000738 -0.000000928 46 1 -0.000002759 0.000002308 -0.000000967 47 1 -0.000002392 0.000001376 0.000000765 48 1 -0.000001585 0.000002427 0.000001503 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007441 RMS 0.000002440 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000006405 RMS 0.000001336 Search for a local minimum. Step number 248 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 DE= 1.35D-09 DEPred=-5.01D-11 R=-2.70D+01 Trust test=-2.70D+01 RLast= 3.42D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 0 0 -1 0 -1 0 0 0 -1 0 0 -1 -1 -1 ITU= 0 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 0 -1 ITU= 0 0 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 ITU= 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 0 -1 -1 ITU= 0 0 0 -1 0 0 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 Eigenvalues --- 0.00002 0.00077 0.00220 0.00354 0.00468 Eigenvalues --- 0.00580 0.00709 0.00882 0.01024 0.01073 Eigenvalues --- 0.01335 0.01433 0.01562 0.01687 0.01763 Eigenvalues --- 0.01841 0.01884 0.01909 0.01959 0.02053 Eigenvalues --- 0.02078 0.02162 0.02252 0.02282 0.02314 Eigenvalues --- 0.02338 0.02457 0.02573 0.02781 0.02874 Eigenvalues --- 0.02950 0.03227 0.03568 0.03715 0.03952 Eigenvalues --- 0.04312 0.04757 0.04901 0.05058 0.05191 Eigenvalues --- 0.05490 0.05661 0.05958 0.06670 0.06748 Eigenvalues --- 0.07074 0.07219 0.07712 0.08159 0.09170 Eigenvalues --- 0.09540 0.11223 0.12170 0.12297 0.12707 Eigenvalues --- 0.13278 0.13812 0.14060 0.14526 0.14928 Eigenvalues --- 0.15050 0.15252 0.15522 0.15794 0.15904 Eigenvalues --- 0.16082 0.16827 0.17522 0.18032 0.18590 Eigenvalues --- 0.19240 0.19858 0.20749 0.20937 0.21407 Eigenvalues --- 0.21454 0.21801 0.22147 0.22401 0.22784 Eigenvalues --- 0.23022 0.23657 0.24448 0.25045 0.26038 Eigenvalues --- 0.26498 0.26757 0.27797 0.28578 0.29342 Eigenvalues --- 0.30291 0.30890 0.31101 0.31748 0.31973 Eigenvalues --- 0.32542 0.33469 0.33887 0.34118 0.34353 Eigenvalues --- 0.34640 0.35012 0.35155 0.35364 0.35427 Eigenvalues --- 0.35541 0.35610 0.35645 0.35778 0.36333 Eigenvalues --- 0.36494 0.36966 0.36999 0.37375 0.38063 Eigenvalues --- 0.39135 0.39340 0.40425 0.40804 0.41785 Eigenvalues --- 0.42652 0.44925 0.45427 0.45974 0.46449 Eigenvalues --- 0.47330 0.47966 0.48547 0.49084 0.50179 Eigenvalues --- 0.50736 0.51722 0.52461 0.54036 0.56725 Eigenvalues --- 0.59219 0.63963 1.20739 Eigenvalue 1 is 2.22D-05 Eigenvector: D7 D6 D64 D63 D5 1 0.21338 0.20715 0.20611 0.20141 0.19382 D54 D57 D66 D56 D65 1 0.19126 0.17819 0.16927 0.16608 0.16458 En-DIIS/RFO-DIIS IScMMF= 0 using points: 248 247 246 245 244 RFO step: Lambda=-8.56353787D-10. DidBck=T Rises=F RFO-DIIS coefs: 0.00853 0.07552 0.48769 0.10924 0.31901 Iteration 1 RMS(Cart)= 0.00005019 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27539 0.00000 0.00000 0.00000 0.00000 3.27539 R2 3.24657 0.00000 0.00000 0.00000 0.00001 3.24657 R3 2.55985 0.00000 0.00001 0.00000 0.00001 2.55986 R4 2.54147 0.00000 0.00000 0.00000 0.00000 2.54146 R5 2.65407 0.00000 -0.00001 0.00000 -0.00001 2.65406 R6 1.84109 0.00000 0.00001 0.00000 0.00001 1.84110 R7 2.55559 0.00000 -0.00001 0.00000 -0.00001 2.55558 R8 2.54013 0.00000 0.00000 0.00000 0.00000 2.54013 R9 2.73569 0.00000 -0.00001 0.00000 -0.00001 2.73568 R10 2.49454 0.00000 0.00000 0.00000 0.00001 2.49454 R11 2.56896 0.00000 0.00001 0.00000 0.00001 2.56897 R12 2.49730 0.00000 0.00000 0.00000 0.00000 2.49730 R13 2.46223 -0.00001 -0.00001 0.00000 -0.00001 2.46222 R14 2.60715 0.00000 0.00001 0.00000 0.00001 2.60716 R15 2.19182 0.00000 0.00000 0.00000 0.00000 2.19181 R16 2.04249 0.00000 0.00000 0.00000 0.00000 2.04249 R17 2.04181 0.00000 0.00000 0.00000 0.00000 2.04181 R18 2.93578 0.00000 0.00001 0.00000 0.00001 2.93579 R19 2.06050 0.00000 0.00000 0.00000 0.00000 2.06050 R20 2.06040 0.00000 0.00000 0.00000 0.00000 2.06040 R21 2.95522 0.00000 0.00000 0.00000 0.00000 2.95522 R22 2.88412 0.00000 0.00001 0.00000 0.00001 2.88413 R23 2.90170 0.00000 0.00001 0.00000 0.00001 2.90171 R24 2.84684 0.00000 0.00000 0.00000 0.00000 2.84683 R25 2.06379 0.00000 0.00000 0.00000 0.00000 2.06379 R26 2.06365 0.00000 0.00000 0.00000 0.00000 2.06364 R27 2.06424 0.00000 0.00000 0.00000 0.00000 2.06424 R28 2.06411 0.00000 0.00000 0.00000 0.00000 2.06411 R29 2.58136 0.00000 0.00000 0.00000 -0.00001 2.58135 R30 2.04049 0.00000 0.00000 0.00000 0.00000 2.04049 R31 2.78674 0.00000 -0.00001 0.00000 -0.00001 2.78674 R32 2.71257 0.00001 0.00002 0.00000 0.00002 2.71258 R33 2.64609 0.00000 0.00000 0.00000 0.00000 2.64609 R34 2.64535 0.00000 0.00000 0.00000 0.00000 2.64536 R35 2.61841 0.00000 -0.00001 0.00000 -0.00001 2.61841 R36 2.04921 0.00000 0.00000 0.00000 0.00000 2.04922 R37 2.64502 0.00000 0.00000 0.00000 0.00000 2.64503 R38 2.04820 0.00000 0.00000 0.00000 0.00000 2.04820 R39 2.64400 0.00000 0.00000 0.00000 0.00000 2.64400 R40 2.61938 0.00000 0.00000 0.00000 0.00000 2.61939 R41 2.04843 0.00000 0.00000 0.00000 0.00000 2.04843 R42 2.04764 0.00000 0.00000 0.00000 0.00000 2.04765 R43 2.63380 0.00000 0.00000 0.00000 0.00000 2.63380 R44 2.63594 0.00000 0.00001 0.00000 0.00000 2.63595 R45 2.61785 0.00000 0.00000 0.00000 0.00000 2.61785 R46 2.04400 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61718 0.00000 -0.00001 0.00000 -0.00001 2.61717 R48 2.62746 0.00000 0.00000 0.00000 0.00000 2.62746 R49 2.04688 0.00000 0.00000 0.00000 0.00000 2.04688 R50 2.61596 0.00001 0.00001 0.00000 0.00001 2.61597 R51 2.04730 0.00000 0.00000 0.00000 0.00000 2.04730 A1 1.56332 0.00000 0.00000 0.00000 0.00000 1.56332 A2 1.86064 0.00000 0.00000 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0.00003 0.00000 0.00003 -0.00873 D124 -3.13976 0.00000 -0.00002 0.00000 -0.00002 -3.13978 Item Value Threshold Converged? Maximum Force 0.000006 0.000002 NO RMS Force 0.000001 0.000001 NO Maximum Displacement 0.000266 0.000006 NO RMS Displacement 0.000050 0.000004 NO Predicted change in Energy=-1.309468D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992908 7.927692 6.677247 2 9 0 -2.007023 10.812336 2.835649 3 9 0 2.412038 9.469445 -0.000106 4 8 0 1.072978 8.393432 4.471216 5 7 0 1.117247 11.169696 5.084440 6 7 0 2.151750 10.906556 5.914759 7 7 0 2.699658 12.550843 4.462376 8 7 0 -0.511394 7.358184 6.486224 9 7 0 3.789816 4.281899 11.978577 10 6 0 3.071502 11.759326 5.503196 11 6 0 1.464074 12.145302 4.227284 12 6 0 -0.104893 10.396142 5.145311 13 6 0 -0.064489 9.169023 4.193432 14 6 0 -1.365206 8.319447 4.372162 15 6 0 -1.373770 7.104246 3.433532 16 6 0 -1.499393 7.859308 5.800358 17 6 0 -2.209267 7.235659 8.040538 18 6 0 -0.890952 7.007098 7.765327 19 6 0 2.997869 4.744251 11.268422 20 6 0 0.109684 6.428972 8.681389 21 6 0 -0.108379 6.398469 10.064218 22 6 0 0.832847 5.843629 10.916355 23 6 0 2.017525 5.316176 10.389611 24 6 0 2.251280 5.348910 9.010522 25 6 0 1.300592 5.902576 8.167328 26 6 0 0.062455 9.652383 2.751355 27 6 0 1.187981 9.325457 1.997135 28 6 0 1.313261 9.799680 0.701568 29 6 0 0.352946 10.600271 0.105806 30 6 0 -0.775595 10.932582 0.846860 31 6 0 -0.899267 10.457746 2.141290 32 1 0 4.042575 11.816656 5.974301 33 1 0 0.794613 12.524695 3.468790 34 1 0 0.904666 7.946518 5.320414 35 1 0 -2.219805 8.957039 4.135844 36 1 0 -2.757784 7.022043 8.945756 37 1 0 -1.011546 6.825605 10.485838 38 1 0 0.658272 5.825488 11.985911 39 1 0 3.169991 4.940405 8.605417 40 1 0 1.475400 5.924230 7.098172 41 1 0 1.961291 8.705434 2.430144 42 1 0 0.485452 10.953810 -0.909423 43 1 0 -1.558920 11.555858 0.432547 44 1 0 -0.946219 11.045172 4.900700 45 1 0 -0.210294 10.061442 6.177615 46 1 0 -0.494592 6.482333 3.614652 47 1 0 -2.270374 6.502885 3.599941 48 1 0 -1.365055 7.426659 2.389959 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.904184 0.000000 3 F 8.727972 5.419683 0.000000 4 O 4.649184 4.244123 4.789949 0.000000 5 N 5.471837 3.865984 5.515428 2.843527 0.000000 6 N 5.993541 5.175441 6.092509 3.092468 1.352357 7 N 7.660580 5.274608 5.430606 4.464329 2.190560 8 N 2.553183 5.243546 7.421345 2.764458 4.375511 9 N 9.348864 12.642907 13.126225 8.980333 10.105123 10 C 7.268899 5.814122 5.997065 4.048250 2.083779 11 C 6.607212 3.970134 5.092118 3.780078 1.344178 12 C 4.096426 3.020903 5.802502 2.419221 1.447659 13 C 4.035576 2.884006 4.879468 1.404470 2.488592 14 C 2.848913 2.997882 5.891247 2.441316 3.846275 15 C 3.717709 3.808990 5.631730 2.953872 5.045646 16 C 1.733262 4.215159 7.178943 2.944316 4.279955 17 C 1.718012 6.318575 9.539299 4.985341 5.939769 18 C 2.539612 6.326703 8.790611 4.078003 5.342962 19 C 8.191617 11.531793 12.233167 7.951335 9.113984 20 C 3.986079 7.607037 9.482282 4.744744 6.035536 21 C 4.704318 8.679820 10.820075 6.054515 7.004638 22 C 6.078631 9.902056 11.610749 6.935342 7.903107 23 C 6.760629 10.171878 11.196049 6.737141 7.951040 24 C 6.292520 9.279613 9.909393 5.591315 7.112081 25 C 4.975498 7.966986 8.981361 4.462893 6.105765 26 C 5.265210 2.373886 3.622781 2.358821 2.976259 27 C 6.429388 3.622426 2.346917 2.646313 3.596898 28 C 7.599748 4.074807 1.344884 4.030572 4.596186 29 C 7.843548 3.614756 2.351562 4.944228 5.069043 30 C 6.923818 2.342254 3.608203 4.795880 4.647167 31 C 5.599947 1.354619 4.065348 3.685063 3.638039 32 H 8.069461 6.888935 6.622809 4.774541 3.125372 33 H 6.765497 3.343981 4.897331 4.260245 2.133176 34 H 4.127037 4.781726 5.735801 0.974268 3.238788 35 H 2.848855 2.275502 6.230779 3.357461 4.114802 36 H 2.453898 7.229341 10.618158 6.047888 6.865031 37 H 4.432354 8.683916 11.343097 6.555837 7.251068 38 H 6.777337 10.756382 12.649851 7.952167 8.740796 39 H 7.114987 9.724776 9.754062 5.780352 7.444132 40 H 4.914959 7.361383 7.989455 3.627644 5.630125 41 H 6.571670 4.511207 2.587084 2.247759 3.718909 42 H 8.877722 4.500890 2.596522 5.987654 6.030934 43 H 7.363164 2.555097 4.506530 5.765299 5.380623 44 H 4.130828 2.333228 6.146438 3.360556 2.075369 45 H 3.541957 3.867921 6.737308 2.709399 2.045880 46 H 4.208341 4.652227 5.517048 2.615965 5.170075 47 H 3.467267 4.384616 6.609523 3.938437 5.954732 48 H 4.613218 3.474705 4.914450 3.348176 5.237593 6 7 8 9 10 6 N 0.000000 7 N 2.261260 0.000000 8 N 4.473238 6.431992 0.000000 9 N 9.129033 11.227519 7.624295 0.000000 10 C 1.320054 1.359440 5.759647 9.917583 0.000000 11 C 2.203398 1.321514 5.649937 11.283827 2.088243 12 C 2.438239 3.602033 3.345517 9.962241 3.475031 13 C 3.300562 4.376020 2.955631 9.967354 4.273125 14 C 4.630521 5.868217 2.474324 10.036613 5.726813 15 C 5.748334 6.878717 3.182311 10.375262 6.761192 16 C 4.757064 6.436826 1.302950 8.885042 6.015939 17 C 6.083823 8.071677 2.305142 7.760274 7.401904 18 C 5.280948 7.384787 1.379649 6.862054 6.588016 19 C 8.206804 10.361181 6.482051 1.159858 9.080447 20 C 5.645621 7.873077 2.463316 5.387462 6.876478 21 C 6.530624 8.781652 3.726327 4.831208 7.723558 22 C 7.238004 9.493447 4.871028 3.508701 8.325222 23 C 7.162029 9.377517 5.079533 2.595295 8.154881 24 C 6.362475 8.529626 4.247544 3.509267 7.353062 25 C 5.553230 7.738444 2.868483 4.832024 6.673473 26 C 3.993148 4.275921 4.420622 11.308270 4.589794 27 C 4.333186 4.331939 5.187481 11.481995 4.665172 28 C 5.394960 4.861550 6.538540 12.796491 5.476062 29 C 6.088796 5.318975 7.208879 13.881520 6.153518 30 C 5.852660 5.269545 6.681957 13.747353 6.096321 31 C 4.873315 4.766629 5.351278 12.526005 5.363164 32 H 2.099296 2.151366 6.393643 9.637831 1.080837 33 H 3.231557 2.148742 6.124002 12.220124 3.147829 34 H 3.266541 5.015779 1.926259 8.129247 4.389316 35 H 5.106432 6.101079 3.316518 10.930734 6.141693 36 H 6.955567 8.969504 3.347918 7.718644 8.262787 37 H 6.896040 9.101290 4.065798 5.634872 8.114161 38 H 8.056464 10.295690 5.827850 3.491316 9.113709 39 H 6.623550 8.677832 4.887660 3.492281 7.492072 40 H 5.165413 7.235899 2.525481 5.645540 6.256183 41 H 4.125985 4.411612 4.937715 10.680999 4.472412 42 H 7.024831 6.025732 8.283588 14.884011 6.961193 43 H 6.651715 5.946848 7.440751 14.657089 6.869767 44 H 3.262659 3.968827 4.036934 10.875120 4.124937 45 H 2.522413 4.196068 2.737427 9.113460 3.756040 46 H 5.645119 6.910042 3.002219 9.651596 6.643063 47 H 6.656267 7.875456 3.486571 10.576400 7.732282 48 H 6.074687 6.861054 4.184831 11.331540 6.938825 11 12 13 14 15 11 C 0.000000 12 C 2.522696 0.000000 13 C 3.346027 1.553553 0.000000 14 C 4.760566 2.549277 1.563837 0.000000 15 C 5.839148 3.921328 2.560267 1.535517 0.000000 16 C 5.443018 2.968037 2.521213 1.506479 2.487522 17 C 7.220730 4.774870 4.810217 3.917144 4.683997 18 C 6.668212 4.355226 4.256218 3.668889 4.359702 19 C 10.329846 8.891765 8.888876 8.909369 9.277193 20 C 7.372236 5.318677 5.261176 4.931393 5.495147 21 C 8.340773 6.338536 6.491843 6.137530 6.787145 22 C 9.211580 7.410106 7.553883 7.334001 7.902591 23 C 9.215072 7.603512 7.587611 7.528094 7.942614 24 C 8.348054 6.779820 6.569658 6.589191 6.879318 25 C 7.383922 5.594650 5.322121 5.229821 5.568218 26 C 3.218315 2.512411 1.526217 2.538100 3.003516 27 C 3.605734 3.567758 2.533155 3.629266 3.682334 28 C 4.237376 4.702528 3.806447 4.778967 4.684989 29 C 4.539637 5.064375 4.351024 5.133809 5.126158 30 C 4.232502 4.383411 3.849072 4.427626 4.658845 31 C 3.575555 3.107887 2.562995 3.125093 3.625052 32 H 3.131891 4.461678 5.200907 6.636371 7.615715 33 H 1.080477 2.854921 3.538884 4.813005 5.838184 34 H 4.374661 2.655283 1.924543 2.488086 3.075877 35 H 4.872817 2.750071 2.166480 1.092112 2.154497 36 H 8.144683 5.732867 5.869237 4.953816 5.683913 37 H 8.578892 6.487834 6.781069 6.303466 7.067098 38 H 10.039207 8.262391 8.510249 8.263381 8.882995 39 H 8.601671 7.243083 6.914382 7.064445 7.216396 40 H 6.851560 5.129229 4.619248 4.608388 4.789551 41 H 3.912752 3.807852 2.725414 3.871175 3.833174 42 H 5.363125 6.108953 5.433878 6.185462 6.094022 43 H 4.887327 5.066486 4.698357 5.102200 5.371874 44 H 2.733732 1.090369 2.190345 2.807932 4.226852 45 H 3.309045 1.090314 2.180517 2.761889 4.198651 46 H 6.023364 4.220507 2.781776 2.169511 1.092032 47 H 6.795332 4.715392 3.510904 2.171532 1.092349 48 H 5.800459 4.242382 2.824857 2.173982 1.092278 16 17 18 19 20 16 C 0.000000 17 C 2.431309 0.000000 18 C 2.226559 1.365992 0.000000 19 C 7.734899 6.613668 5.702200 0.000000 20 C 3.596572 2.537512 1.474677 4.227604 0.000000 21 C 4.716934 3.034781 2.503547 3.719586 1.400249 22 C 5.972916 4.411635 3.775463 2.453549 2.420880 23 C 6.316445 5.202723 4.266770 1.435437 2.792166 24 C 5.538483 4.939349 3.764801 2.453797 2.421012 25 C 4.155871 3.756633 2.486853 3.720114 1.399862 26 C 3.866641 6.243135 5.748603 10.258989 6.749661 27 C 4.882221 7.240944 6.555058 10.498566 7.364211 28 C 6.137893 8.534804 7.909093 11.834427 8.745731 29 C 6.585739 8.991414 8.551399 12.879929 9.539368 30 C 5.874185 8.214114 7.955370 12.694228 9.079982 31 C 4.527782 6.848289 6.598244 11.451472 7.747380 32 H 6.812068 8.021247 7.118940 8.895956 7.198826 33 H 5.697764 7.609079 7.193417 11.234941 8.049730 34 H 2.453049 4.195351 3.175587 7.072115 3.772412 35 H 2.120051 4.267306 4.329118 9.790065 5.699090 36 H 3.489711 1.079779 2.208777 6.611403 2.940067 37 H 4.822889 2.753575 2.729225 4.584744 2.161137 38 H 6.859519 5.077138 4.648616 2.675365 3.403675 39 H 6.179927 5.875686 4.633382 2.675761 3.403980 40 H 3.778656 4.023018 2.686507 4.593609 2.150935 41 H 4.904142 7.143550 6.283614 9.740668 6.905707 42 H 7.650929 10.059223 9.629242 13.898589 10.611270 43 H 6.517777 8.773175 8.654886 13.585967 9.854572 44 H 3.356354 5.095710 4.951281 9.788019 6.059525 45 H 2.579436 3.930830 3.509008 8.030015 4.423359 46 H 2.771822 4.805838 4.202449 8.590600 5.102923 47 H 2.697431 4.501066 4.416727 9.468515 5.611707 48 H 3.440357 5.716487 5.412521 10.249757 6.538527 21 22 23 24 25 21 C 0.000000 22 C 1.385601 0.000000 23 C 2.407636 1.399689 0.000000 24 C 2.789237 2.426705 1.399142 0.000000 25 C 2.414395 2.789159 2.407571 1.386121 0.000000 26 C 8.005942 9.042529 8.998219 7.904936 6.702746 27 C 8.679034 9.581321 9.337886 8.132104 7.056917 28 C 10.062232 10.964625 10.698409 9.472484 8.421707 29 C 10.818407 11.820487 11.681144 10.510682 9.378406 30 C 10.293835 11.396458 11.419704 10.343343 9.121445 31 C 8.937338 10.064395 10.147817 9.122088 7.867787 32 H 7.957046 8.390667 8.114926 7.366079 6.877804 33 H 9.046862 10.005215 10.067573 9.182841 8.135401 34 H 5.091796 5.978449 5.818411 4.709335 3.526950 35 H 6.793380 8.061472 8.385729 7.534698 6.162451 36 H 2.942643 4.261989 5.272407 5.281505 4.281305 37 H 1.084398 2.133403 3.385692 3.873400 3.401978 38 H 2.146850 1.083862 2.157578 3.408481 3.872995 39 H 3.873211 3.408590 2.157018 1.083981 2.147638 40 H 3.395687 3.872711 3.390752 2.142443 1.083569 41 H 8.239217 9.026576 8.651204 7.392680 6.419331 42 H 11.896410 12.887344 12.719997 11.529890 10.419541 43 H 11.021425 12.176219 12.282821 11.252799 9.998162 44 H 6.996837 8.149185 8.469552 7.717644 6.493482 45 H 5.341670 6.429132 6.724703 6.024339 4.851587 46 H 6.461663 7.448818 7.319202 6.159535 4.928048 47 H 6.817038 7.974617 8.117511 7.145027 5.828653 48 H 7.844148 8.946294 8.938144 7.824754 6.542667 26 27 28 29 30 26 C 0.000000 27 C 1.393749 0.000000 28 C 2.405792 1.385307 0.000000 29 C 2.825208 2.428901 1.384949 0.000000 30 C 2.443018 2.785968 2.380734 1.390394 0.000000 31 C 1.394882 2.378963 2.720501 2.394065 1.384310 32 H 5.559930 5.492962 6.270491 7.037911 7.091333 33 H 3.049746 3.543393 3.918190 3.899762 3.445997 34 H 3.196773 3.609144 4.993485 5.876984 5.634939 35 H 2.758446 4.040150 4.998684 5.055735 4.099503 36 H 7.296783 8.316135 9.604962 10.031205 9.209425 37 H 8.304601 9.118402 10.487220 11.129017 10.480116 38 H 10.013848 10.597453 11.981636 12.807368 12.337619 39 H 8.132008 8.174743 9.462073 10.593073 10.567357 40 H 5.898335 6.137714 7.480772 8.486368 8.320425 41 H 2.146035 1.081634 2.145995 3.402900 3.867496 42 H 3.908188 3.404874 2.147691 1.083161 2.162226 43 H 3.410123 3.868862 3.377270 2.162206 1.083386 44 H 2.752630 3.992859 4.928408 4.987662 4.058991 45 H 3.461356 4.469145 5.690064 6.121637 5.430967 46 H 3.332387 3.678419 4.770658 5.476105 5.248271 47 H 4.010178 4.743007 5.666733 5.989937 5.425498 48 H 2.668752 3.205891 3.956674 4.270912 3.875579 31 32 33 34 35 31 C 0.000000 32 H 6.400032 0.000000 33 H 2.983918 4.162711 0.000000 34 H 4.434779 5.025138 4.939669 0.000000 35 H 2.823860 7.125639 4.718034 3.490942 0.000000 36 H 7.845947 8.835312 8.537908 5.235580 5.212378 37 H 9.101458 8.414790 9.218504 5.622270 6.806271 38 H 10.990919 9.137125 10.836942 6.999166 8.928241 39 H 9.422570 7.413974 9.463023 4.995964 8.072194 40 H 7.124780 6.524888 7.563202 2.752419 5.623865 41 H 3.367020 5.154852 4.126340 3.169553 4.522640 42 H 3.386795 7.796364 4.661761 6.930398 6.063021 43 H 2.135602 7.883895 3.961885 6.556510 4.572202 44 H 2.821634 5.160995 2.696266 3.633674 2.562679 45 H 4.113837 4.605324 3.796734 2.539848 3.070288 46 H 4.258927 7.389779 6.180086 2.647902 3.061400 47 H 4.432665 8.586447 6.758220 3.889085 2.512493 48 H 3.076732 7.833393 5.640746 3.742920 2.474020 36 37 38 39 40 36 H 0.000000 37 H 2.336619 0.000000 38 H 4.726915 2.457386 0.000000 39 H 6.291865 4.957340 4.303469 0.000000 40 H 4.747484 4.298100 4.956555 2.472111 0.000000 41 H 8.219286 8.790092 10.065020 7.332829 5.455426 42 H 11.095131 12.212087 13.878732 11.571515 9.507800 43 H 9.719438 11.124009 13.085614 11.529207 9.238663 44 H 5.985801 7.000198 8.945373 8.242347 6.075950 45 H 4.836347 5.447332 7.241133 6.598906 4.561306 46 H 5.816700 6.899151 8.475761 6.380787 4.040701 47 H 5.393036 7.007452 8.908442 7.556038 5.157838 48 H 6.714304 8.125854 9.936795 8.085791 5.700241 41 42 43 44 45 41 H 0.000000 42 H 4.287891 0.000000 43 H 4.950474 2.518492 0.000000 44 H 4.475671 5.984611 4.538788 0.000000 45 H 4.538510 7.176803 6.087518 1.771954 0.000000 46 H 3.518039 6.435981 6.082700 4.762078 4.411306 47 H 4.911887 6.909390 6.005920 4.906906 4.853005 48 H 3.563910 5.172146 4.573765 4.424125 4.756248 46 47 48 46 H 0.000000 47 H 1.775962 0.000000 48 H 1.774635 1.771163 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2319115 0.0729733 0.0655471 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.4771486970 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4346924779 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-13308.chk" B after Tr= -0.000044 0.000010 -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= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 7.33D-15 for 913. Iteration 1 A*A^-1 deviation from orthogonality is 2.49D-15 for 2034 958. Iteration 1 A^-1*A deviation from unit magnitude is 7.33D-15 for 913. Iteration 1 A^-1*A deviation from orthogonality is 2.30D-15 for 3303 3026. Error on total polarization charges = 0.01037 SCF Done: E(RwB97XD) = -1794.99735037 A.U. after 4 cycles NFock= 4 Conv=0.88D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000196 0.000001737 0.000001446 2 9 0.000000449 0.000001983 0.000001245 3 9 -0.000001557 -0.000000623 -0.000000598 4 8 -0.000000187 -0.000000190 -0.000000675 5 7 0.000001736 -0.000000654 0.000000427 6 7 0.000002152 -0.000001224 -0.000000859 7 7 0.000002252 -0.000001684 -0.000000104 8 7 0.000000548 -0.000000482 0.000000663 9 7 0.000000867 -0.000003600 -0.000001146 10 6 0.000001909 -0.000001647 -0.000000561 11 6 0.000001583 -0.000000209 -0.000000053 12 6 0.000000776 0.000000961 0.000000434 13 6 -0.000000236 0.000000272 0.000000185 14 6 -0.000000617 0.000001466 -0.000000346 15 6 -0.000001771 0.000001044 0.000000559 16 6 -0.000000717 0.000001528 0.000000205 17 6 -0.000000543 0.000001308 0.000001049 18 6 0.000000400 0.000000782 -0.000000116 19 6 -0.000000576 -0.000002136 -0.000002307 20 6 0.000000387 -0.000000603 0.000000249 21 6 0.000000467 -0.000000386 -0.000000253 22 6 0.000000293 -0.000001042 -0.000000517 23 6 -0.000000732 -0.000001206 -0.000000908 24 6 -0.000001022 -0.000001830 -0.000001770 25 6 -0.000000799 -0.000000675 -0.000000820 26 6 -0.000000195 0.000000731 -0.000000025 27 6 -0.000001467 -0.000000195 0.000000439 28 6 -0.000000692 0.000000204 -0.000000719 29 6 -0.000000794 0.000000903 0.000000221 30 6 -0.000000554 0.000001237 0.000000949 31 6 -0.000000112 0.000001163 0.000000776 32 1 0.000002367 -0.000002429 -0.000000930 33 1 0.000001690 0.000000000 0.000000168 34 1 -0.000000407 -0.000000310 0.000000064 35 1 -0.000000197 0.000001895 0.000001333 36 1 0.000000603 0.000001337 0.000001115 37 1 0.000000950 0.000000081 0.000000198 38 1 0.000000847 -0.000001185 -0.000000520 39 1 -0.000000750 -0.000002405 -0.000001727 40 1 -0.000001023 -0.000000888 -0.000000717 41 1 -0.000000989 -0.000000616 -0.000000487 42 1 -0.000000942 0.000000727 0.000000301 43 1 -0.000000183 0.000001965 0.000001246 44 1 0.000001363 0.000000538 0.000000844 45 1 0.000001181 0.000000113 0.000000485 46 1 -0.000002121 0.000000782 -0.000000005 47 1 -0.000001937 0.000001927 0.000000685 48 1 -0.000001899 0.000001533 0.000000878 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003600 RMS 0.000001122 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000001357 RMS 0.000000197 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= -1.30D-09 DEPred=-1.31D-09 R= 9.95D-01 Trust test= 9.95D-01 RLast= 3.51D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 0 0 -1 0 0 -1 -1 ITU= -1 0 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 0 ITU= -1 0 0 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 ITU= 0 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 0 -1 ITU= -1 0 0 0 -1 0 0 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 Eigenvalues --- 0.00007 0.00175 0.00455 0.00588 0.00634 Eigenvalues --- 0.00829 0.01001 0.01136 0.01301 0.01369 Eigenvalues --- 0.01397 0.01641 0.01659 0.01745 0.01847 Eigenvalues --- 0.01877 0.01894 0.01953 0.02026 0.02084 Eigenvalues --- 0.02156 0.02219 0.02247 0.02293 0.02311 Eigenvalues --- 0.02431 0.02571 0.02755 0.02831 0.03021 Eigenvalues --- 0.03110 0.03381 0.03680 0.03860 0.04260 Eigenvalues --- 0.04620 0.04888 0.05112 0.05140 0.05299 Eigenvalues --- 0.05790 0.05961 0.06193 0.06838 0.07021 Eigenvalues --- 0.07507 0.08319 0.08510 0.08639 0.09806 Eigenvalues --- 0.10184 0.11431 0.12429 0.12785 0.13026 Eigenvalues --- 0.13685 0.14097 0.14232 0.14861 0.15084 Eigenvalues --- 0.15158 0.15607 0.15744 0.15959 0.16136 Eigenvalues --- 0.16787 0.17010 0.17859 0.18813 0.19079 Eigenvalues --- 0.19372 0.20080 0.20593 0.21220 0.21699 Eigenvalues --- 0.21790 0.21977 0.22311 0.22639 0.23139 Eigenvalues --- 0.23812 0.24327 0.24481 0.25314 0.26315 Eigenvalues --- 0.27328 0.27611 0.28997 0.29101 0.29499 Eigenvalues --- 0.30609 0.31265 0.31800 0.32114 0.32744 Eigenvalues --- 0.33260 0.33481 0.34086 0.34298 0.34425 Eigenvalues --- 0.34717 0.34831 0.35047 0.35284 0.35359 Eigenvalues --- 0.35545 0.35656 0.35823 0.36049 0.36304 Eigenvalues --- 0.36618 0.36904 0.37463 0.37950 0.38389 Eigenvalues --- 0.39275 0.39970 0.41155 0.41664 0.41858 Eigenvalues --- 0.43603 0.44858 0.45747 0.46246 0.46760 Eigenvalues --- 0.47428 0.48026 0.49315 0.49695 0.50013 Eigenvalues --- 0.50960 0.51358 0.53229 0.55562 0.57554 Eigenvalues --- 0.59799 0.64331 1.23129 Eigenvalue 1 is 6.69D-05 Eigenvector: D38 D35 D32 D37 D36 1 0.25840 0.24997 0.24185 0.22225 0.22110 D34 D33 D31 D30 D18 1 0.21382 0.21267 0.20570 0.20455 -0.18359 En-DIIS/RFO-DIIS IScMMF= 0 using points: 249 248 247 246 245 RFO step: Lambda=-1.81040958D-11. DidBck=T Rises=F RFO-DIIS coefs: -0.25085 -0.00246 -0.00578 0.98364 0.27546 Iteration 1 RMS(Cart)= 0.00004046 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27539 0.00000 0.00000 0.00000 0.00000 3.27539 R2 3.24657 0.00000 0.00000 -0.00001 -0.00001 3.24657 R3 2.55986 0.00000 0.00000 0.00000 0.00000 2.55986 R4 2.54146 0.00000 0.00000 0.00000 0.00000 2.54146 R5 2.65406 0.00000 0.00000 0.00000 0.00000 2.65406 R6 1.84110 0.00000 0.00000 0.00000 0.00000 1.84110 R7 2.55558 0.00000 0.00000 0.00000 0.00000 2.55558 R8 2.54013 0.00000 0.00000 0.00000 0.00000 2.54013 R9 2.73568 0.00000 0.00000 0.00000 0.00000 2.73568 R10 2.49454 0.00000 0.00000 0.00000 0.00000 2.49454 R11 2.56897 0.00000 0.00000 0.00000 0.00000 2.56897 R12 2.49730 0.00000 0.00000 0.00000 0.00000 2.49730 R13 2.46222 0.00000 0.00000 0.00000 0.00001 2.46222 R14 2.60716 0.00000 0.00000 0.00000 0.00000 2.60716 R15 2.19181 0.00000 0.00000 0.00000 0.00000 2.19182 R16 2.04249 0.00000 0.00000 0.00000 0.00000 2.04249 R17 2.04181 0.00000 0.00000 0.00000 0.00000 2.04181 R18 2.93579 0.00000 0.00000 0.00000 0.00000 2.93579 R19 2.06050 0.00000 0.00000 0.00000 0.00000 2.06050 R20 2.06040 0.00000 0.00000 0.00000 0.00000 2.06040 R21 2.95522 0.00000 0.00000 0.00000 0.00000 2.95522 R22 2.88413 0.00000 0.00000 0.00000 0.00000 2.88413 R23 2.90171 0.00000 0.00000 0.00000 0.00000 2.90171 R24 2.84683 0.00000 0.00000 0.00000 0.00000 2.84683 R25 2.06379 0.00000 0.00000 0.00000 0.00000 2.06379 R26 2.06364 0.00000 0.00000 0.00000 0.00000 2.06364 R27 2.06424 0.00000 0.00000 0.00000 0.00000 2.06424 R28 2.06411 0.00000 0.00000 0.00000 0.00000 2.06410 R29 2.58135 0.00000 0.00000 0.00000 0.00000 2.58135 R30 2.04049 0.00000 0.00000 0.00000 0.00000 2.04049 R31 2.78674 0.00000 0.00000 0.00000 0.00000 2.78674 R32 2.71258 0.00000 0.00000 0.00000 0.00000 2.71258 R33 2.64609 0.00000 0.00000 0.00000 0.00000 2.64608 R34 2.64536 0.00000 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-0.02215 0.00000 0.00000 0.00001 0.00001 -0.02214 D106 3.10871 0.00000 0.00000 0.00001 0.00002 3.10873 D107 -3.13280 0.00000 0.00000 0.00001 0.00001 -3.13279 D108 -0.00194 0.00000 0.00000 0.00002 0.00002 -0.00191 D109 3.13917 0.00000 0.00000 0.00000 -0.00001 3.13917 D110 -0.00043 0.00000 0.00000 -0.00001 -0.00001 -0.00044 D111 0.00235 0.00000 0.00000 0.00000 0.00001 0.00236 D112 -3.13725 0.00000 0.00000 0.00000 0.00000 -3.13725 D113 -3.14042 0.00000 0.00000 0.00001 0.00001 -3.14041 D114 0.00062 0.00000 0.00000 0.00001 0.00001 0.00063 D115 -0.00083 0.00000 0.00000 0.00002 0.00002 -0.00081 D116 3.14022 0.00000 0.00000 0.00001 0.00001 3.14023 D117 0.00069 0.00000 0.00000 -0.00001 -0.00001 0.00068 D118 3.14116 0.00000 0.00000 0.00000 0.00000 3.14116 D119 -3.14035 0.00000 0.00000 0.00000 0.00000 -3.14035 D120 0.00012 0.00000 0.00000 0.00000 0.00000 0.00012 D121 3.13177 0.00000 0.00000 0.00000 -0.00001 3.13176 D122 0.00072 0.00000 -0.00001 -0.00001 -0.00002 0.00070 D123 -0.00873 0.00000 0.00000 -0.00001 -0.00001 -0.00874 D124 -3.13978 0.00000 0.00000 -0.00001 -0.00002 -3.13980 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000216 0.000006 NO RMS Displacement 0.000040 0.000004 NO Predicted change in Energy=-5.500760D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992904 7.927680 6.677234 2 9 0 -2.007031 10.812348 2.835654 3 9 0 2.412026 9.469464 -0.000111 4 8 0 1.072965 8.393431 4.471205 5 7 0 1.117255 11.169664 5.084470 6 7 0 2.151731 10.906497 5.914813 7 7 0 2.699704 12.550795 4.462467 8 7 0 -0.511386 7.358170 6.486195 9 7 0 3.789823 4.281966 11.978601 10 6 0 3.071508 11.759259 5.503290 11 6 0 1.464120 12.145280 4.227339 12 6 0 -0.104906 10.396144 5.145303 13 6 0 -0.064499 9.169026 4.193423 14 6 0 -1.365213 8.319448 4.372145 15 6 0 -1.373780 7.104251 3.433509 16 6 0 -1.499394 7.859295 5.800338 17 6 0 -2.209255 7.235653 8.040519 18 6 0 -0.890939 7.007090 7.765302 19 6 0 2.997874 4.744300 11.268434 20 6 0 0.109698 6.428975 8.681370 21 6 0 -0.108365 6.398496 10.064197 22 6 0 0.832861 5.843674 10.916343 23 6 0 2.017535 5.316210 10.389610 24 6 0 2.251288 5.348912 9.010518 25 6 0 1.300606 5.902568 8.167314 26 6 0 0.062442 9.652388 2.751346 27 6 0 1.187968 9.325467 1.997130 28 6 0 1.313245 9.799689 0.701561 29 6 0 0.352916 10.600261 0.105794 30 6 0 -0.775623 10.932574 0.846852 31 6 0 -0.899281 10.457751 2.141288 32 1 0 4.042572 11.816562 5.974416 33 1 0 0.794691 12.524686 3.468824 34 1 0 0.904654 7.946529 5.320410 35 1 0 -2.219814 8.957043 4.135837 36 1 0 -2.757758 7.022041 8.945746 37 1 0 -1.011528 6.825649 10.485810 38 1 0 0.658288 5.825557 11.985900 39 1 0 3.169997 4.940392 8.605421 40 1 0 1.475415 5.924208 7.098158 41 1 0 1.961285 8.705458 2.430146 42 1 0 0.485415 10.953787 -0.909441 43 1 0 -1.558957 11.555838 0.432541 44 1 0 -0.946210 11.045188 4.900658 45 1 0 -0.210353 10.061447 6.177605 46 1 0 -0.494585 6.482355 3.614600 47 1 0 -2.270367 6.502871 3.599938 48 1 0 -1.365096 7.426669 2.389938 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.904181 0.000000 3 F 8.727961 5.419683 0.000000 4 O 4.649170 4.244121 4.789947 0.000000 5 N 5.471816 3.866007 5.515439 2.843506 0.000000 6 N 5.993489 5.175460 6.092548 3.092448 1.352356 7 N 7.660559 5.274663 5.430650 4.464306 2.190560 8 N 2.553189 5.243544 7.421325 2.764439 4.375477 9 N 9.348856 12.642899 13.126234 8.980338 10.105051 10 C 7.268854 5.814162 5.997124 4.048230 2.083779 11 C 6.607209 3.970187 5.092136 3.780058 1.344178 12 C 4.096420 3.020891 5.802497 2.419225 1.447658 13 C 4.035569 2.884003 4.879463 1.404469 2.488586 14 C 2.848911 2.997880 5.891239 2.441311 3.846270 15 C 3.717708 3.808992 5.631723 2.953872 5.045643 16 C 1.733262 4.215159 7.178932 2.944304 4.279937 17 C 1.718009 6.318565 9.539281 4.985320 5.939725 18 C 2.539613 6.326695 8.790592 4.077982 5.342914 19 C 8.191609 11.531785 12.233172 7.951337 9.113915 20 C 3.986078 7.607029 9.482268 4.744730 6.035478 21 C 4.704305 8.679795 10.820051 6.054491 7.004561 22 C 6.078619 9.902033 11.610732 6.935324 7.903025 23 C 6.760621 10.171868 11.196045 6.737137 7.950971 24 C 6.292520 9.279621 9.909400 5.591324 7.112035 25 C 4.975504 7.966994 8.981360 4.462896 6.105723 26 C 5.265202 2.373886 3.622779 2.358822 2.976277 27 C 6.429376 3.622424 2.346918 2.646311 3.596906 28 C 7.599738 4.074809 1.344884 4.030572 4.596209 29 C 7.843534 3.614757 2.351564 4.944227 5.069088 30 C 6.923805 2.342254 3.608205 4.795878 4.647214 31 C 5.599940 1.354619 4.065348 3.685062 3.638070 32 H 8.069404 6.888974 6.622878 4.774519 3.125373 33 H 6.765518 3.344047 4.897312 4.260220 2.133177 34 H 4.127019 4.781719 5.735804 0.974269 3.238745 35 H 2.848852 2.275502 6.230777 3.357458 4.114806 36 H 2.453899 7.229332 10.618140 6.047865 6.864981 37 H 4.432332 8.683875 11.343060 6.555801 7.250977 38 H 6.777320 10.756348 12.649827 7.952143 8.740702 39 H 7.114995 9.724799 9.754087 5.780378 7.444104 40 H 4.914972 7.361405 7.989462 3.627659 5.630100 41 H 6.571658 4.511204 2.587088 2.247753 3.718889 42 H 8.877706 4.500892 2.596522 5.987653 6.030986 43 H 7.363147 2.555093 4.506534 5.765296 5.380677 44 H 4.130864 2.333194 6.146397 3.360553 2.075372 45 H 3.541918 3.867885 6.737320 2.709425 2.045882 46 H 4.208360 4.652214 5.517005 2.615951 5.170050 47 H 3.467260 4.384640 6.609526 3.938425 5.954727 48 H 4.613207 3.474704 4.914469 3.348200 5.237612 6 7 8 9 10 6 N 0.000000 7 N 2.261260 0.000000 8 N 4.473175 6.431946 0.000000 9 N 9.128926 11.227385 7.624300 0.000000 10 C 1.320054 1.359441 5.759585 9.917436 0.000000 11 C 2.203398 1.321512 5.649910 11.283735 2.088243 12 C 2.438241 3.602030 3.345520 9.962231 3.475031 13 C 3.300555 4.376021 2.955624 9.967355 4.273124 14 C 4.630502 5.868220 2.474325 10.036625 5.726804 15 C 5.748319 6.878725 3.182309 10.375292 6.761189 16 C 4.757022 6.436807 1.302953 8.885046 6.015903 17 C 6.083742 8.071620 2.305145 7.760264 7.401823 18 C 5.280864 7.384720 1.379649 6.862050 6.587928 19 C 8.206698 10.361055 6.482054 1.159859 9.080306 20 C 5.645524 7.872988 2.463319 5.387458 6.876368 21 C 6.530505 8.781538 3.726324 4.831203 7.723422 22 C 7.237880 9.493318 4.871028 3.508696 8.325073 23 C 7.161921 9.377397 5.079535 2.595296 8.154744 24 C 6.362393 8.529534 4.247551 3.509271 7.352955 25 C 5.553150 7.738364 2.868493 4.832025 6.673376 26 C 3.993174 4.275962 4.420612 11.308273 4.589834 27 C 4.333213 4.331971 5.187462 11.482000 4.665214 28 C 5.395005 4.861612 6.538523 12.796498 5.476131 29 C 6.088860 5.319079 7.208862 13.881525 6.153616 30 C 5.852718 5.269649 6.681944 13.747353 6.096411 31 C 4.873350 4.766697 5.351269 12.526003 5.363221 32 H 2.099297 2.151367 6.393568 9.637648 1.080837 33 H 3.231557 2.148740 6.123991 12.220048 3.147829 34 H 3.266485 5.015729 1.926237 8.129252 4.389261 35 H 5.106421 6.101098 3.316520 10.930738 6.141696 36 H 6.955475 8.969436 3.347919 7.718617 8.262692 37 H 6.895908 9.101164 4.065789 5.634867 8.114012 38 H 8.056328 10.295545 5.827846 3.491309 9.113544 39 H 6.623492 8.677758 4.887673 3.492285 7.491987 40 H 5.165357 7.235841 2.525494 5.645544 6.256111 41 H 4.125984 4.411599 4.937694 10.681003 4.472416 42 H 7.024905 6.025853 8.283569 14.884017 6.961306 43 H 6.651779 5.946969 7.440737 14.657086 6.869868 44 H 3.262666 3.968822 4.036968 10.875131 4.124939 45 H 2.522422 4.196067 2.737437 9.113472 3.756045 46 H 5.645086 6.910016 3.002231 9.651651 6.643032 47 H 6.656239 7.875465 3.486550 10.576404 7.732269 48 H 6.074703 6.861096 4.184834 11.331585 6.938858 11 12 13 14 15 11 C 0.000000 12 C 2.522693 0.000000 13 C 3.346029 1.553553 0.000000 14 C 4.760577 2.549278 1.563836 0.000000 15 C 5.839162 3.921331 2.560270 1.535517 0.000000 16 C 5.443015 2.968041 2.521209 1.506479 2.487519 17 C 7.220697 4.774857 4.810203 3.917140 4.683997 18 C 6.668169 4.355218 4.256206 3.668887 4.359702 19 C 10.329759 8.891756 8.888876 8.909378 9.277219 20 C 7.372177 5.318670 5.261168 4.931396 5.495157 21 C 8.340692 6.338510 6.491821 6.137522 6.787148 22 C 9.211488 7.410081 7.553865 7.333998 7.902603 23 C 9.214990 7.603501 7.587607 7.528101 7.942634 24 C 8.347997 6.779829 6.569668 6.589208 6.879343 25 C 7.383874 5.594662 5.322130 5.229838 5.568240 26 C 3.218349 2.512411 1.526217 2.538093 3.003511 27 C 3.605751 3.567754 2.533150 3.629257 3.682327 28 C 4.237414 4.702527 3.806444 4.778958 4.684979 29 C 4.539713 5.064378 4.351021 5.133793 5.126134 30 C 4.232587 4.383412 3.849069 4.427610 4.658824 31 C 3.575616 3.107883 2.562993 3.125085 3.625044 32 H 3.131892 4.461680 5.200904 6.636356 7.615704 33 H 1.080477 2.854917 3.538885 4.813025 5.838204 34 H 4.374622 2.655276 1.924540 2.488086 3.075888 35 H 4.872843 2.750067 2.166480 1.092113 2.154501 36 H 8.144642 5.732849 5.869222 4.953814 5.683917 37 H 8.578798 6.487789 6.781033 6.303446 7.067092 38 H 10.039100 8.262354 8.510224 8.263372 8.883004 39 H 8.601630 7.243110 6.914408 7.064473 7.216431 40 H 6.851530 5.129256 4.619271 4.608415 4.789579 41 H 3.912729 3.807840 2.725407 3.871170 3.833179 42 H 5.363211 6.108959 5.433875 6.185444 6.093993 43 H 4.887426 5.066487 4.698352 5.102180 5.371846 44 H 2.733725 1.090368 2.190338 2.807945 4.226858 45 H 3.309042 1.090315 2.180520 2.761874 4.198646 46 H 6.023346 4.220504 2.781764 2.169511 1.092032 47 H 6.795352 4.715395 3.510906 2.171533 1.092348 48 H 5.800500 4.242393 2.824875 2.173982 1.092277 16 17 18 19 20 16 C 0.000000 17 C 2.431305 0.000000 18 C 2.226556 1.365994 0.000000 19 C 7.734901 6.613658 5.702195 0.000000 20 C 3.596573 2.537511 1.474678 4.227599 0.000000 21 C 4.716925 3.034771 2.503543 3.719580 1.400247 22 C 5.972910 4.411625 3.775459 2.453543 2.420878 23 C 6.316445 5.202714 4.266766 1.435437 2.792162 24 C 5.538492 4.939345 3.764799 2.453800 2.421009 25 C 4.155882 3.756636 2.486856 3.720114 1.399863 26 C 3.866634 6.243121 5.748590 10.258990 6.749652 27 C 4.882209 7.240925 6.555038 10.498568 7.364196 28 C 6.137882 8.534787 7.909075 11.834431 8.745718 29 C 6.585725 8.991394 8.551381 12.879931 9.539355 30 C 5.874173 8.214095 7.955354 12.694226 9.079970 31 C 4.527776 6.848275 6.598231 11.451469 7.747370 32 H 6.812022 8.021149 7.118836 8.895781 7.198694 33 H 5.697776 7.609070 7.193395 11.234872 8.049692 34 H 2.453036 4.195326 3.175562 7.072117 3.772397 35 H 2.120051 4.267298 4.329115 9.790067 5.699090 36 H 3.489708 1.079779 2.208774 6.611376 2.940056 37 H 4.822871 2.753561 2.729217 4.584738 2.161134 38 H 6.859509 5.077126 4.648611 2.675357 3.403672 39 H 6.179944 5.875686 4.633384 2.675764 3.403980 40 H 3.778675 4.023024 2.686512 4.593612 2.150937 41 H 4.904130 7.143530 6.283592 9.740669 6.905690 42 H 7.650914 10.059202 9.629223 13.898591 10.611255 43 H 6.517762 8.773153 8.654868 13.585962 9.854558 44 H 3.356390 5.095740 4.951311 9.788032 6.059551 45 H 2.579424 3.930797 3.508999 8.030026 4.423362 46 H 2.771833 4.805862 4.202472 8.590651 5.102956 47 H 2.697415 4.501052 4.416708 9.468515 5.611695 48 H 3.440353 5.716481 5.412523 10.249796 6.538542 21 22 23 24 25 21 C 0.000000 22 C 1.385601 0.000000 23 C 2.407631 1.399685 0.000000 24 C 2.789235 2.426705 1.399144 0.000000 25 C 2.414396 2.789160 2.407571 1.386119 0.000000 26 C 8.005921 9.042512 8.998216 7.904947 6.702754 27 C 8.679009 9.581302 9.337881 8.132112 7.056918 28 C 10.062209 10.964607 10.698406 9.472492 8.421709 29 C 10.818382 11.820468 11.681139 10.510689 9.378409 30 C 10.293810 11.396437 11.419697 10.343350 9.121449 31 C 8.937314 10.064374 10.147811 9.122096 7.867794 32 H 7.956885 8.390488 8.114757 7.365942 6.877681 33 H 9.046804 10.005145 10.067509 9.182798 8.135368 34 H 5.091770 5.978430 5.818407 4.709345 3.526956 35 H 6.793366 8.061461 8.385729 7.534711 6.162465 36 H 2.942622 4.261965 5.272383 5.281487 4.281296 37 H 1.084398 2.133402 3.385688 3.873398 3.401979 38 H 2.146849 1.083861 2.157575 3.408481 3.872996 39 H 3.873210 3.408590 2.157020 1.083982 2.147637 40 H 3.395687 3.872712 3.390753 2.142444 1.083569 41 H 8.239190 9.026555 8.651198 7.392685 6.419329 42 H 11.896385 12.887325 12.719993 11.529897 10.419541 43 H 11.021397 12.176195 12.282812 11.252804 9.998164 44 H 6.996847 8.149192 8.469567 7.717675 6.493517 45 H 5.341649 6.429118 6.724711 6.024372 4.851620 46 H 6.461694 7.448858 7.319248 6.159581 4.928090 47 H 6.817022 7.974607 8.117506 7.145023 5.828648 48 H 7.844154 8.946311 8.938175 7.824793 6.542700 26 27 28 29 30 26 C 0.000000 27 C 1.393746 0.000000 28 C 2.405790 1.385309 0.000000 29 C 2.825206 2.428902 1.384950 0.000000 30 C 2.443015 2.785968 2.380736 1.390395 0.000000 31 C 1.394880 2.378962 2.720502 2.394064 1.384309 32 H 5.559970 5.493006 6.270566 7.038016 7.091427 33 H 3.049764 3.543382 3.918196 3.899814 3.446076 34 H 3.196774 3.609145 4.993487 5.876983 5.634936 35 H 2.758443 4.040146 4.998680 5.055724 4.099491 36 H 7.296769 8.316116 9.604946 10.031186 9.209408 37 H 8.304564 9.118363 10.487183 11.128977 10.480075 38 H 10.013823 10.597427 11.981611 12.807341 12.337589 39 H 8.132036 8.174768 9.462099 10.593099 10.567382 40 H 5.898355 6.137725 7.480783 8.486379 8.320440 41 H 2.146032 1.081635 2.145998 3.402902 3.867496 42 H 3.908185 3.404874 2.147690 1.083161 2.162228 43 H 3.410120 3.868862 3.377273 2.162209 1.083386 44 H 2.752601 3.992823 4.928369 4.987626 4.058956 45 H 3.461357 4.469154 5.690072 6.121640 5.430958 46 H 3.332356 3.678380 4.770613 5.476051 5.248224 47 H 4.010182 4.743008 5.666734 5.989930 5.425496 48 H 2.668764 3.205911 3.956684 4.270898 3.875559 31 32 33 34 35 31 C 0.000000 32 H 6.400089 0.000000 33 H 2.983976 4.162711 0.000000 34 H 4.434775 5.025078 4.939634 0.000000 35 H 2.823855 7.125636 4.718074 3.490938 0.000000 36 H 7.845934 8.835198 8.537896 5.235552 5.212374 37 H 9.101418 8.414619 9.218435 5.622231 6.806243 38 H 10.990888 9.136928 10.836860 6.999141 8.928223 39 H 9.422595 7.413858 9.462993 4.995993 8.072220 40 H 7.124798 6.524793 7.563185 2.752442 5.623890 41 H 3.367018 5.154859 4.126294 3.169553 4.522639 42 H 3.386795 7.796488 4.661822 6.930397 6.063009 43 H 2.135600 7.884001 3.961987 6.556505 4.572185 44 H 2.821596 5.161000 2.696256 3.633673 2.562688 45 H 4.113822 4.605332 3.796729 2.539863 3.070254 46 H 4.258897 7.389742 6.180069 2.647917 3.061402 47 H 4.432676 8.586422 6.758256 3.889078 2.512509 48 H 3.076730 7.833423 5.640785 3.742952 2.474014 36 37 38 39 40 36 H 0.000000 37 H 2.336597 0.000000 38 H 4.726890 2.457385 0.000000 39 H 6.291849 4.957339 4.303468 0.000000 40 H 4.747480 4.298100 4.956556 2.472114 0.000000 41 H 8.219264 8.790052 10.064992 7.332853 5.455434 42 H 11.095112 12.212048 13.878705 11.571539 9.507808 43 H 9.719419 11.123965 13.085580 11.529229 9.238675 44 H 5.985830 7.000193 8.945369 8.242389 6.075995 45 H 4.836307 5.447284 7.241105 6.598960 4.561357 46 H 5.816729 6.899174 8.475799 6.380839 4.040743 47 H 5.393028 7.007431 8.908431 7.556042 5.157836 48 H 6.714302 8.125846 9.936807 8.085845 5.700283 41 42 43 44 45 41 H 0.000000 42 H 4.287892 0.000000 43 H 4.950475 2.518499 0.000000 44 H 4.475634 5.984576 4.538755 0.000000 45 H 4.538520 7.176808 6.087503 1.771955 0.000000 46 H 3.518013 6.435919 6.082650 4.762075 4.411313 47 H 4.911892 6.909377 6.005913 4.906925 4.852987 48 H 3.563949 5.172123 4.573732 4.424123 4.756249 46 47 48 46 H 0.000000 47 H 1.775961 0.000000 48 H 1.774632 1.771163 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2319115 0.0729737 0.0655473 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.4792198839 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4367637270 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-13308.chk" B after Tr= 0.000032 0.000002 -0.000004 Rot= 1.000000 0.000000 0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 5.77D-15 for 3643. Iteration 1 A*A^-1 deviation from orthogonality is 2.19D-15 for 3661 3473. Iteration 1 A^-1*A deviation from unit magnitude is 5.55D-15 for 3643. Iteration 1 A^-1*A deviation from orthogonality is 2.14D-15 for 1399 615. Error on total polarization charges = 0.01037 SCF Done: E(RwB97XD) = -1794.99735037 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 0.000000535 0.000002183 0.000000431 2 9 0.000000287 0.000001666 0.000000945 3 9 -0.000001422 -0.000000725 -0.000000944 4 8 0.000000274 0.000000549 -0.000000314 5 7 0.000001373 0.000001628 0.000000464 6 7 0.000001758 -0.000001253 0.000000077 7 7 0.000003594 -0.000000970 0.000000967 8 7 -0.000003397 0.000000774 0.000001179 9 7 -0.000001292 -0.000002849 -0.000002836 10 6 0.000001994 -0.000002209 -0.000002080 11 6 0.000001188 -0.000001643 -0.000001416 12 6 0.000001147 -0.000001325 0.000000403 13 6 -0.000001276 -0.000000806 -0.000000568 14 6 -0.000001315 0.000000342 0.000000837 15 6 -0.000001423 0.000001879 -0.000000133 16 6 0.000001358 0.000001526 0.000000194 17 6 0.000002181 0.000000032 0.000002579 18 6 -0.000000636 0.000000923 0.000000293 19 6 0.000002204 -0.000002787 -0.000000838 20 6 0.000000516 -0.000000339 -0.000001894 21 6 -0.000000132 0.000000795 0.000000471 22 6 -0.000001179 -0.000000299 0.000000457 23 6 0.000001215 -0.000003351 -0.000002635 24 6 0.000001106 -0.000002331 -0.000000181 25 6 -0.000002894 -0.000000106 -0.000000822 26 6 0.000000557 0.000001318 0.000002750 27 6 0.000000640 0.000000442 -0.000001980 28 6 -0.000002590 -0.000000101 0.000000282 29 6 0.000000137 0.000000697 0.000000845 30 6 -0.000000168 0.000001433 -0.000000043 31 6 -0.000001267 0.000001122 0.000000076 32 1 0.000001966 -0.000002198 -0.000000683 33 1 0.000001344 0.000000243 0.000000661 34 1 0.000000078 -0.000000754 -0.000000451 35 1 -0.000000212 0.000001465 0.000001289 36 1 -0.000000013 0.000001349 0.000000857 37 1 0.000000947 -0.000000328 0.000000195 38 1 0.000000710 -0.000001286 -0.000000143 39 1 -0.000001355 -0.000001875 -0.000001409 40 1 -0.000001091 -0.000001061 -0.000000745 41 1 -0.000001257 -0.000000885 -0.000000872 42 1 -0.000001170 0.000000983 0.000000447 43 1 0.000000203 0.000002050 0.000000999 44 1 0.000001524 0.000001414 0.000001510 45 1 0.000001440 0.000000318 0.000000152 46 1 -0.000001922 0.000000664 0.000000544 47 1 -0.000002152 0.000002040 0.000000633 48 1 -0.000002113 0.000001648 0.000000450 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003594 RMS 0.000001379 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000002955 RMS 0.000000579 Search for a local minimum. Step number 250 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 DE= 1.57D-10 DEPred=-5.50D-11 R=-2.85D+00 Trust test=-2.85D+00 RLast= 1.96D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 0 0 -1 0 0 -1 ITU= -1 -1 0 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 ITU= 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 ITU= -1 0 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 0 ITU= -1 -1 0 0 0 -1 0 0 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 Eigenvalues --- 0.00038 0.00288 0.00357 0.00503 0.00563 Eigenvalues --- 0.00639 0.00816 0.00954 0.01079 0.01226 Eigenvalues --- 0.01420 0.01512 0.01663 0.01732 0.01855 Eigenvalues --- 0.01883 0.01928 0.01944 0.01994 0.02043 Eigenvalues --- 0.02115 0.02125 0.02233 0.02275 0.02309 Eigenvalues --- 0.02382 0.02485 0.02588 0.02709 0.02916 Eigenvalues --- 0.03059 0.03239 0.03510 0.03875 0.03957 Eigenvalues --- 0.04666 0.04783 0.04961 0.05151 0.05240 Eigenvalues --- 0.05463 0.05553 0.06029 0.06828 0.07032 Eigenvalues --- 0.07159 0.07574 0.08021 0.08386 0.09348 Eigenvalues --- 0.10125 0.11355 0.12335 0.12819 0.13155 Eigenvalues --- 0.13445 0.14002 0.14158 0.14688 0.14959 Eigenvalues --- 0.15181 0.15389 0.15697 0.15847 0.15973 Eigenvalues --- 0.16504 0.17107 0.17500 0.18157 0.18671 Eigenvalues --- 0.19687 0.20341 0.20898 0.21079 0.21527 Eigenvalues --- 0.21711 0.21859 0.22124 0.22568 0.22729 Eigenvalues --- 0.23695 0.23931 0.24586 0.25752 0.26158 Eigenvalues --- 0.26903 0.27510 0.28190 0.28642 0.29393 Eigenvalues --- 0.30224 0.30735 0.31967 0.32121 0.32832 Eigenvalues --- 0.32939 0.33575 0.33934 0.34015 0.34176 Eigenvalues --- 0.34660 0.35021 0.35204 0.35284 0.35378 Eigenvalues --- 0.35566 0.35681 0.35750 0.35944 0.36352 Eigenvalues --- 0.36408 0.36797 0.37041 0.37502 0.38531 Eigenvalues --- 0.39114 0.39987 0.40668 0.41559 0.42223 Eigenvalues --- 0.43136 0.44776 0.45718 0.46094 0.46729 Eigenvalues --- 0.47069 0.47976 0.49047 0.49502 0.50273 Eigenvalues --- 0.51030 0.51530 0.53144 0.54078 0.57369 Eigenvalues --- 0.59755 0.63567 1.24786 En-DIIS/RFO-DIIS IScMMF= 0 using points: 250 249 248 247 246 RFO step: Lambda=-1.63069221D-10. DidBck=T Rises=F RFO-DIIS coefs: 0.05012 0.19230 0.01768 0.19758 0.54232 Iteration 1 RMS(Cart)= 0.00003882 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27539 0.00000 0.00000 0.00000 0.00000 3.27539 R2 3.24657 0.00000 0.00001 0.00000 0.00001 3.24657 R3 2.55986 0.00000 0.00000 0.00000 0.00000 2.55986 R4 2.54146 0.00000 0.00000 0.00000 0.00000 2.54146 R5 2.65406 0.00000 0.00000 0.00000 0.00000 2.65406 R6 1.84110 0.00000 0.00000 0.00000 0.00000 1.84110 R7 2.55558 0.00000 0.00000 0.00000 0.00000 2.55558 R8 2.54013 0.00000 0.00000 0.00000 0.00000 2.54013 R9 2.73568 0.00000 0.00000 0.00000 0.00000 2.73568 R10 2.49454 0.00000 0.00000 0.00000 0.00000 2.49454 R11 2.56897 0.00000 0.00000 0.00000 0.00000 2.56897 R12 2.49730 0.00000 0.00000 0.00000 0.00000 2.49730 R13 2.46222 0.00000 0.00000 0.00000 0.00000 2.46222 R14 2.60716 0.00000 0.00000 0.00000 0.00000 2.60716 R15 2.19182 0.00000 0.00000 0.00000 0.00000 2.19181 R16 2.04249 0.00000 0.00000 0.00000 0.00000 2.04249 R17 2.04181 0.00000 0.00000 0.00000 0.00000 2.04181 R18 2.93579 0.00000 0.00000 0.00000 0.00000 2.93579 R19 2.06050 0.00000 0.00000 0.00000 0.00000 2.06050 R20 2.06040 0.00000 0.00000 0.00000 0.00000 2.06040 R21 2.95522 0.00000 0.00000 0.00000 0.00000 2.95522 R22 2.88413 0.00000 0.00000 0.00000 0.00000 2.88413 R23 2.90171 0.00000 0.00000 0.00000 0.00000 2.90171 R24 2.84683 0.00000 0.00000 0.00000 0.00000 2.84683 R25 2.06379 0.00000 0.00000 0.00000 0.00000 2.06379 R26 2.06364 0.00000 0.00000 0.00000 0.00000 2.06364 R27 2.06424 0.00000 0.00000 0.00000 0.00000 2.06424 R28 2.06410 0.00000 0.00000 0.00000 0.00000 2.06410 R29 2.58135 0.00000 0.00000 0.00000 0.00000 2.58135 R30 2.04049 0.00000 0.00000 0.00000 0.00000 2.04049 R31 2.78674 0.00000 0.00000 0.00000 0.00000 2.78674 R32 2.71258 0.00000 0.00000 0.00000 0.00000 2.71259 R33 2.64608 0.00000 0.00000 0.00000 0.00000 2.64609 R34 2.64536 0.00000 0.00000 0.00000 0.00000 2.64535 R35 2.61841 0.00000 0.00000 0.00000 0.00000 2.61841 R36 2.04922 0.00000 0.00000 0.00000 0.00000 2.04922 R37 2.64502 0.00000 0.00001 0.00000 0.00001 2.64503 R38 2.04820 0.00000 0.00000 0.00000 0.00000 2.04820 R39 2.64400 0.00000 0.00000 0.00000 0.00000 2.64400 R40 2.61938 0.00000 0.00000 0.00000 0.00000 2.61939 R41 2.04843 0.00000 0.00000 0.00000 0.00000 2.04843 R42 2.04765 0.00000 0.00000 0.00000 0.00000 2.04765 R43 2.63380 0.00000 0.00000 0.00000 0.00000 2.63380 R44 2.63594 0.00000 0.00000 0.00000 0.00000 2.63594 R45 2.61785 0.00000 0.00000 0.00000 0.00000 2.61785 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61718 0.00000 0.00000 0.00000 0.00000 2.61717 R48 2.62747 0.00000 0.00000 0.00000 0.00000 2.62746 R49 2.04688 0.00000 0.00000 0.00000 0.00000 2.04688 R50 2.61597 0.00000 0.00000 0.00000 0.00000 2.61597 R51 2.04730 0.00000 0.00000 0.00000 0.00000 2.04730 A1 1.56332 0.00000 0.00000 0.00000 0.00000 1.56333 A2 1.86063 0.00000 0.00000 0.00000 0.00000 1.86063 A3 1.91279 0.00000 0.00000 0.00000 0.00000 1.91279 A4 2.11298 0.00000 0.00000 0.00000 0.00000 2.11298 A5 2.25553 0.00000 0.00000 0.00000 0.00000 2.25553 A6 1.78838 0.00000 0.00000 0.00000 0.00000 1.78838 A7 1.78572 0.00000 0.00000 0.00000 0.00000 1.78572 A8 1.95766 0.00000 0.00001 0.00000 0.00001 1.95767 A9 2.00893 0.00000 0.00000 0.00000 0.00000 2.00893 A10 2.12277 0.00000 0.00000 0.00000 0.00000 2.12277 A11 2.15146 0.00000 0.00000 0.00000 0.00000 2.15146 A12 1.92894 0.00000 0.00000 0.00000 0.00000 1.92894 A13 2.14437 0.00000 0.00000 0.00000 0.00000 2.14437 A14 2.20985 0.00000 0.00000 0.00000 0.00000 2.20985 A15 1.95449 0.00000 0.00001 0.00000 0.00000 1.95449 A16 1.90065 0.00000 0.00000 0.00000 0.00000 1.90065 A17 1.86028 0.00000 0.00000 0.00000 0.00000 1.86028 A18 1.93133 0.00000 0.00001 0.00000 0.00001 1.93134 A19 1.91788 0.00000 0.00000 0.00000 0.00000 1.91787 A20 1.89709 0.00000 0.00000 0.00000 0.00000 1.89709 A21 1.91355 0.00000 -0.00001 0.00000 -0.00001 1.91354 A22 1.92944 0.00000 0.00000 0.00000 0.00000 1.92945 A23 1.86964 0.00000 0.00000 0.00000 0.00000 1.86964 A24 1.91501 0.00000 0.00000 0.00000 0.00000 1.91501 A25 1.90809 0.00000 0.00000 0.00000 0.00000 1.90809 A26 1.92753 0.00000 0.00001 0.00000 0.00001 1.92754 A27 1.94412 0.00000 0.00000 0.00000 0.00000 1.94412 A28 1.92663 0.00000 0.00000 0.00000 0.00000 1.92663 A29 1.88490 0.00000 0.00000 0.00000 0.00000 1.88490 A30 1.91483 0.00000 0.00000 0.00000 0.00000 1.91484 A31 1.90223 0.00000 0.00000 0.00000 0.00000 1.90223 A32 1.88995 0.00000 0.00000 0.00000 0.00000 1.88994 A33 1.92285 0.00000 0.00000 0.00000 0.00000 1.92285 A34 1.92531 0.00000 0.00000 0.00000 0.00000 1.92531 A35 1.92877 0.00000 0.00000 0.00000 0.00000 1.92877 A36 1.89867 0.00000 0.00000 0.00000 0.00000 1.89867 A37 1.89667 0.00000 0.00000 0.00000 0.00000 1.89667 A38 1.89083 0.00000 0.00000 0.00000 0.00000 1.89083 A39 1.98478 0.00000 0.00000 0.00000 -0.00001 1.98477 A40 2.14639 0.00000 0.00000 0.00000 0.00000 2.14639 A41 2.15193 0.00000 0.00000 0.00000 0.00000 2.15193 A42 1.92595 0.00000 0.00000 0.00000 0.00000 1.92595 A43 2.10974 0.00000 0.00000 0.00000 0.00000 2.10973 A44 2.24728 0.00000 0.00001 0.00000 0.00001 2.24729 A45 1.99295 0.00000 0.00000 0.00000 0.00000 1.99295 A46 2.08176 0.00000 0.00000 0.00000 0.00000 2.08175 A47 2.20844 0.00000 0.00000 0.00000 0.00000 2.20844 A48 2.11336 0.00000 0.00000 0.00000 0.00000 2.11336 A49 2.09043 0.00000 0.00000 0.00000 0.00000 2.09043 A50 2.07939 0.00000 0.00000 0.00000 0.00000 2.07939 A51 2.10631 0.00000 0.00000 0.00000 0.00000 2.10631 A52 2.10029 0.00000 0.00000 0.00000 0.00000 2.10029 A53 2.07645 0.00000 0.00000 0.00000 0.00000 2.07645 A54 2.08794 0.00000 0.00000 0.00000 0.00000 2.08794 A55 2.09921 0.00000 0.00000 0.00000 0.00000 2.09921 A56 2.09599 0.00000 0.00000 0.00000 0.00000 2.09599 A57 2.09184 0.00000 0.00000 0.00000 0.00000 2.09185 A58 2.09286 0.00000 0.00000 0.00000 0.00000 2.09286 A59 2.09847 0.00000 0.00000 0.00000 0.00000 2.09847 A60 2.08788 0.00000 0.00000 0.00000 0.00000 2.08788 A61 2.09572 0.00000 0.00000 0.00000 0.00000 2.09572 A62 2.09958 0.00000 0.00000 0.00000 0.00000 2.09958 A63 2.10633 0.00000 0.00000 0.00000 0.00000 2.10633 A64 2.08526 0.00000 0.00000 0.00000 0.00000 2.08526 A65 2.09158 0.00000 0.00000 0.00000 0.00000 2.09158 A66 2.09924 0.00000 0.00000 0.00000 0.00000 2.09924 A67 2.13976 0.00000 0.00000 0.00000 0.00000 2.13976 A68 2.04377 0.00000 0.00000 0.00000 0.00000 2.04377 A69 2.09303 0.00000 0.00000 0.00000 0.00000 2.09304 A70 2.08884 0.00000 0.00000 0.00000 0.00000 2.08884 A71 2.10130 0.00000 0.00000 0.00000 0.00000 2.10130 A72 2.06891 0.00000 0.00000 0.00000 0.00000 2.06891 A73 2.07604 0.00000 0.00000 0.00000 0.00000 2.07603 A74 2.13824 0.00000 0.00000 0.00000 0.00000 2.13824 A75 2.06201 0.00000 0.00000 0.00000 0.00000 2.06201 A76 2.10254 0.00000 0.00000 0.00000 0.00000 2.10255 A77 2.11863 0.00000 0.00000 0.00000 0.00000 2.11863 A78 2.08163 0.00000 0.00000 0.00000 0.00000 2.08163 A79 2.11828 0.00000 0.00000 0.00000 0.00000 2.11828 A80 2.08327 0.00000 0.00000 0.00000 0.00000 2.08327 A81 2.08377 0.00000 0.00000 0.00000 0.00000 2.08377 A82 2.05169 0.00000 0.00000 0.00000 0.00000 2.05169 A83 2.14768 0.00000 0.00000 0.00000 0.00000 2.14768 A84 3.14150 0.00000 0.00000 0.00000 0.00000 3.14150 A85 3.14188 0.00000 0.00001 0.00000 0.00001 3.14189 D1 0.00026 0.00000 0.00000 0.00000 0.00000 0.00026 D2 3.12763 0.00000 -0.00001 0.00000 -0.00001 3.12762 D3 0.00807 0.00000 0.00000 0.00000 0.00000 0.00807 D4 -3.11310 0.00000 0.00001 0.00000 0.00001 -3.11309 D5 1.26434 0.00000 0.00001 0.00000 0.00001 1.26435 D6 -0.84910 0.00000 0.00001 0.00000 0.00001 -0.84909 D7 -2.95012 0.00000 0.00000 0.00000 0.00000 -2.95012 D8 0.00508 0.00000 0.00000 0.00000 0.00000 0.00508 D9 3.08668 0.00000 -0.00002 0.00000 -0.00002 3.08666 D10 -0.00608 0.00000 -0.00001 0.00000 -0.00001 -0.00609 D11 -3.14017 0.00000 0.00001 0.00000 0.00001 -3.14016 D12 -3.08133 0.00000 0.00001 0.00000 0.00001 -3.08131 D13 0.06777 0.00000 0.00003 0.00000 0.00003 0.06780 D14 -1.58267 0.00000 0.00000 0.00000 0.00000 -1.58267 D15 2.55890 0.00000 -0.00001 0.00000 -0.00001 2.55889 D16 0.51519 0.00000 0.00000 0.00000 0.00000 0.51518 D17 1.48594 0.00000 -0.00002 0.00000 -0.00002 1.48592 D18 -0.65568 0.00000 -0.00003 0.00000 -0.00003 -0.65571 D19 -2.69939 0.00000 -0.00003 0.00000 -0.00003 -2.69941 D20 -0.00262 0.00000 0.00000 0.00000 0.00000 -0.00262 D21 3.13201 0.00000 -0.00001 0.00000 -0.00001 3.13199 D22 -0.00085 0.00000 0.00000 0.00000 -0.00001 -0.00086 D23 -3.13535 0.00000 0.00001 0.00000 0.00001 -3.13534 D24 0.00412 0.00000 0.00001 0.00000 0.00001 0.00412 D25 3.13785 0.00000 -0.00001 0.00000 -0.00001 3.13784 D26 -0.00853 0.00000 0.00000 0.00000 0.00000 -0.00852 D27 -3.13585 0.00000 0.00001 0.00000 0.00001 -3.13584 D28 0.01515 0.00000 0.00000 0.00000 0.00000 0.01515 D29 -3.13629 0.00000 -0.00001 0.00000 -0.00001 -3.13630 D30 0.95261 0.00000 0.00003 0.00000 0.00003 0.95264 D31 3.07474 0.00000 0.00003 0.00000 0.00004 3.07478 D32 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2.04344 D51 -1.06625 0.00000 -0.00001 0.00000 -0.00001 -1.06625 D52 -2.13105 0.00000 0.00000 0.00001 0.00001 -2.13105 D53 1.04245 0.00000 -0.00001 0.00000 0.00000 1.04244 D54 1.00700 0.00000 0.00004 0.00000 0.00004 1.00704 D55 3.10347 0.00000 0.00004 0.00000 0.00004 3.10351 D56 -1.08920 0.00000 0.00003 0.00000 0.00003 -1.08916 D57 -1.13158 0.00000 0.00003 0.00000 0.00003 -1.13155 D58 0.96489 0.00000 0.00003 0.00000 0.00003 0.96492 D59 3.05540 0.00000 0.00003 0.00000 0.00003 3.05543 D60 3.08497 0.00000 0.00004 0.00000 0.00003 3.08500 D61 -1.10174 0.00000 0.00003 0.00000 0.00003 -1.10171 D62 0.98877 0.00000 0.00003 0.00000 0.00003 0.98880 D63 2.36967 0.00000 0.00000 0.00000 0.00000 2.36967 D64 -0.78750 0.00000 -0.00001 0.00000 -0.00001 -0.78751 D65 -1.76458 0.00000 0.00000 0.00000 0.00001 -1.76458 D66 1.36144 0.00000 -0.00001 0.00000 0.00000 1.36143 D67 0.30964 0.00000 0.00000 0.00000 0.00001 0.30964 D68 -2.84753 0.00000 -0.00001 0.00000 -0.00001 -2.84753 D69 -0.01466 0.00000 0.00000 0.00000 0.00000 -0.01466 D70 3.13763 0.00000 0.00001 0.00000 0.00001 3.13764 D71 3.10445 0.00000 -0.00001 0.00000 -0.00001 3.10444 D72 -0.02645 0.00000 0.00001 0.00000 0.00000 -0.02645 D73 2.83194 0.00000 0.00002 -0.00001 0.00001 2.83195 D74 -0.30743 0.00000 0.00002 -0.00001 0.00001 -0.30742 D75 -0.32083 0.00000 0.00001 -0.00001 0.00000 -0.32083 D76 2.82298 0.00000 0.00001 -0.00001 0.00000 2.82298 D77 3.13259 0.00000 -0.00001 0.00000 0.00000 3.13259 D78 -0.02755 0.00000 0.00001 0.00000 0.00001 -0.02754 D79 -0.01120 0.00000 0.00000 0.00000 0.00000 -0.01121 D80 3.11184 0.00000 0.00001 0.00000 0.00001 3.11185 D81 -3.13623 0.00000 0.00000 0.00000 0.00000 -3.13623 D82 -0.00115 0.00000 0.00000 0.00000 0.00000 -0.00115 D83 0.00754 0.00000 0.00000 0.00000 0.00000 0.00754 D84 -3.14056 0.00000 0.00000 0.00000 0.00000 -3.14057 D85 0.00727 0.00000 0.00000 0.00000 0.00000 0.00728 D86 3.13920 0.00000 0.00001 0.00000 0.00001 3.13921 D87 -3.11602 0.00000 -0.00001 0.00000 -0.00001 -3.11603 D88 0.01591 0.00000 -0.00001 0.00000 -0.00001 0.01590 D89 3.13798 0.00000 0.00000 0.00000 -0.00001 3.13798 D90 0.00040 0.00000 0.00000 0.00000 0.00000 0.00040 D91 0.00604 0.00000 -0.00001 0.00000 -0.00001 0.00603 D92 -3.13154 0.00000 0.00000 0.00000 0.00000 -3.13155 D93 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D94 0.00317 0.00000 0.00000 0.00000 0.00000 0.00317 D95 -0.00401 0.00000 -0.00001 0.00000 -0.00001 -0.00401 D96 3.14075 0.00000 -0.00001 0.00000 0.00000 3.14074 D97 -0.00002 0.00000 0.00001 0.00000 0.00001 -0.00001 D98 -3.13508 0.00000 0.00001 0.00000 0.00001 -3.13507 D99 3.13840 0.00000 0.00001 0.00000 0.00001 3.13841 D100 0.00334 0.00000 0.00001 0.00000 0.00001 0.00335 D101 -3.10965 0.00000 0.00000 0.00000 0.00000 -3.10965 D102 0.02719 0.00000 0.00001 0.00000 0.00001 0.02720 D103 0.00175 0.00000 0.00001 0.00000 0.00001 0.00176 D104 3.13859 0.00000 0.00002 0.00000 0.00002 3.13861 D105 -0.02214 0.00000 0.00000 0.00000 0.00000 -0.02215 D106 3.10873 0.00000 -0.00001 0.00000 -0.00001 3.10871 D107 -3.13279 0.00000 -0.00001 0.00000 -0.00001 -3.13280 D108 -0.00191 0.00000 -0.00002 0.00000 -0.00002 -0.00194 D109 3.13917 0.00000 0.00000 0.00000 0.00001 3.13917 D110 -0.00044 0.00000 0.00001 0.00000 0.00001 -0.00043 D111 0.00236 0.00000 0.00000 0.00000 0.00000 0.00235 D112 -3.13725 0.00000 0.00000 0.00000 0.00000 -3.13725 D113 -3.14041 0.00000 -0.00001 0.00000 -0.00001 -3.14042 D114 0.00063 0.00000 -0.00001 0.00000 -0.00001 0.00062 D115 -0.00081 0.00000 -0.00002 0.00000 -0.00002 -0.00083 D116 3.14023 0.00000 -0.00001 0.00000 -0.00001 3.14022 D117 0.00068 0.00000 0.00001 0.00000 0.00001 0.00069 D118 3.14116 0.00000 0.00000 0.00000 0.00000 3.14116 D119 -3.14035 0.00000 0.00000 0.00000 0.00000 -3.14036 D120 0.00012 0.00000 0.00000 0.00000 0.00000 0.00012 D121 3.13176 0.00000 0.00000 0.00000 0.00000 3.13176 D122 0.00070 0.00000 0.00001 0.00000 0.00001 0.00071 D123 -0.00874 0.00000 0.00001 0.00000 0.00001 -0.00873 D124 -3.13980 0.00000 0.00002 0.00000 0.00002 -3.13978 Item Value Threshold Converged? Maximum Force 0.000003 0.000002 NO RMS Force 0.000001 0.000001 YES Maximum Displacement 0.000227 0.000006 NO RMS Displacement 0.000039 0.000004 NO Predicted change in Energy=-2.661712D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992905 7.927688 6.677243 2 9 0 -2.007023 10.812343 2.835655 3 9 0 2.412032 9.469452 -0.000110 4 8 0 1.072982 8.393434 4.471211 5 7 0 1.117249 11.169693 5.084441 6 7 0 2.151756 10.906546 5.914754 7 7 0 2.699660 12.550840 4.462378 8 7 0 -0.511390 7.358178 6.486222 9 7 0 3.789816 4.281910 11.978585 10 6 0 3.071508 11.759316 5.503193 11 6 0 1.464075 12.145303 4.227288 12 6 0 -0.104892 10.396140 5.145312 13 6 0 -0.064488 9.169022 4.193429 14 6 0 -1.365202 8.319443 4.372157 15 6 0 -1.373765 7.104241 3.433529 16 6 0 -1.499389 7.859303 5.800355 17 6 0 -2.209266 7.235657 8.040536 18 6 0 -0.890951 7.007096 7.765325 19 6 0 2.997867 4.744259 11.268429 20 6 0 0.109684 6.428971 8.681391 21 6 0 -0.108382 6.398472 10.064218 22 6 0 0.832843 5.843635 10.916358 23 6 0 2.017522 5.316179 10.389616 24 6 0 2.251276 5.348906 9.010526 25 6 0 1.300590 5.902572 8.167330 26 6 0 0.062453 9.652386 2.751353 27 6 0 1.187978 9.325461 1.997132 28 6 0 1.313256 9.799687 0.701566 29 6 0 0.352939 10.600277 0.105806 30 6 0 -0.775601 10.932587 0.846862 31 6 0 -0.899270 10.457750 2.141293 32 1 0 4.042581 11.816643 5.974295 33 1 0 0.794613 12.524699 3.468796 34 1 0 0.904675 7.946525 5.320413 35 1 0 -2.219802 8.957035 4.135842 36 1 0 -2.757782 7.022040 8.945754 37 1 0 -1.011549 6.825610 10.485836 38 1 0 0.658268 5.825497 11.985914 39 1 0 3.169986 4.940397 8.605423 40 1 0 1.475398 5.924225 7.098175 41 1 0 1.961288 8.705439 2.430140 42 1 0 0.485443 10.953815 -0.909424 43 1 0 -1.558927 11.555863 0.432552 44 1 0 -0.946218 11.045169 4.900701 45 1 0 -0.210293 10.061437 6.177615 46 1 0 -0.494588 6.482328 3.614650 47 1 0 -2.270370 6.502881 3.599936 48 1 0 -1.365048 7.426655 2.389957 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.904182 0.000000 3 F 8.727968 5.419683 0.000000 4 O 4.649186 4.244124 4.789946 0.000000 5 N 5.471835 3.865982 5.515428 2.843523 0.000000 6 N 5.993540 5.175439 6.092503 3.092460 1.352357 7 N 7.660578 5.274606 5.430606 4.464324 2.190560 8 N 2.553184 5.243549 7.421346 2.764463 4.375511 9 N 9.348862 12.642906 13.126235 8.980339 10.105117 10 C 7.268898 5.814120 5.997060 4.048242 2.083779 11 C 6.607210 3.970132 5.092121 3.780077 1.344178 12 C 4.096424 3.020901 5.802501 2.419221 1.447659 13 C 4.035575 2.884007 4.879466 1.404470 2.488592 14 C 2.848914 2.997887 5.891243 2.441316 3.846276 15 C 3.717709 3.809001 5.631729 2.953874 5.045648 16 C 1.733262 4.215161 7.178941 2.944318 4.279954 17 C 1.718012 6.318573 9.539299 4.985346 5.939767 18 C 2.539611 6.326703 8.790613 4.078008 5.342960 19 C 8.191615 11.531793 12.233177 7.951342 9.113980 20 C 3.986077 7.607038 9.482288 4.744752 6.035534 21 C 4.704315 8.679817 10.820079 6.054521 7.004634 22 C 6.078628 9.902053 11.610756 6.935349 7.903103 23 C 6.760626 10.171878 11.196058 6.737148 7.951037 24 C 6.292516 9.279617 9.909405 5.591325 7.112083 25 C 4.975495 7.966989 8.981371 4.462902 6.105766 26 C 5.265208 2.373887 3.622780 2.358822 2.976258 27 C 6.429385 3.622425 2.346917 2.646311 3.596897 28 C 7.599745 4.074808 1.344884 4.030571 4.596187 29 C 7.843545 3.614757 2.351563 4.944227 5.069045 30 C 6.923814 2.342254 3.608204 4.795880 4.647169 31 C 5.599944 1.354619 4.065349 3.685064 3.638040 32 H 8.069459 6.888933 6.622803 4.774532 3.125372 33 H 6.765496 3.343979 4.897335 4.260244 2.133177 34 H 4.127042 4.781728 5.735800 0.974268 3.238777 35 H 2.848853 2.275507 6.230776 3.357460 4.114803 36 H 2.453899 7.229339 10.618159 6.047893 6.865029 37 H 4.432350 8.683909 11.343098 6.555841 7.251062 38 H 6.777334 10.756377 12.649857 7.952173 8.740791 39 H 7.114985 9.724783 9.754079 5.780364 7.444137 40 H 4.914955 7.361388 7.989466 3.627654 5.630127 41 H 6.571667 4.511206 2.587084 2.247755 3.718906 42 H 8.877718 4.500891 2.596523 5.987653 6.030937 43 H 7.363159 2.555096 4.506531 5.765299 5.380625 44 H 4.130825 2.333224 6.146437 3.360555 2.075371 45 H 3.541955 3.867919 6.737309 2.709399 2.045881 46 H 4.208340 4.652239 5.517051 2.615969 5.170077 47 H 3.467268 4.384626 6.609521 3.938440 5.954733 48 H 4.613217 3.474718 4.914446 3.348173 5.237592 6 7 8 9 10 6 N 0.000000 7 N 2.261260 0.000000 8 N 4.473236 6.431992 0.000000 9 N 9.129025 11.227512 7.624294 0.000000 10 C 1.320054 1.359439 5.759645 9.917574 0.000000 11 C 2.203398 1.321514 5.649939 11.283822 2.088243 12 C 2.438240 3.602033 3.345518 9.962238 3.475031 13 C 3.300559 4.376019 2.955634 9.967356 4.273122 14 C 4.630519 5.868217 2.474327 10.036614 5.726811 15 C 5.748330 6.878718 3.182312 10.375264 6.761190 16 C 4.757062 6.436825 1.302951 8.885042 6.015938 17 C 6.083822 8.071675 2.305143 7.760273 7.401903 18 C 5.280946 7.384785 1.379649 6.862053 6.588013 19 C 8.206798 10.361176 6.482049 1.159858 9.080441 20 C 5.645619 7.873076 2.463316 5.387461 6.876476 21 C 6.530621 8.781648 3.726327 4.831209 7.723555 22 C 7.238000 9.493443 4.871027 3.508703 8.325218 23 C 7.162026 9.377514 5.079531 2.595297 8.154878 24 C 6.362474 8.529628 4.247542 3.509268 7.353062 25 C 5.553228 7.738445 2.868481 4.832024 6.673472 26 C 3.993145 4.275921 4.420626 11.308274 4.589791 27 C 4.333181 4.331939 5.187483 11.482002 4.665168 28 C 5.394956 4.861550 6.538543 12.796499 5.476059 29 C 6.088794 5.318977 7.208882 13.881527 6.153517 30 C 5.852659 5.269549 6.681960 13.747356 6.096322 31 C 4.873313 4.766630 5.351281 12.526007 5.363163 32 H 2.099296 2.151366 6.393640 9.637821 1.080837 33 H 3.231557 2.148742 6.124005 12.220120 3.147829 34 H 3.266524 5.015766 1.926266 8.129250 4.389299 35 H 5.106431 6.101079 3.316519 10.930732 6.141692 36 H 6.955567 8.969501 3.347919 7.718641 8.262786 37 H 6.896038 9.101284 4.065796 5.634875 8.114157 38 H 8.056461 10.295684 5.827849 3.491318 9.113705 39 H 6.623551 8.677838 4.887659 3.492279 7.492075 40 H 5.165411 7.235902 2.525478 5.645541 6.256183 41 H 4.125976 4.411609 4.937717 10.681008 4.472405 42 H 7.024830 6.025737 8.283590 14.884018 6.961194 43 H 6.651715 5.946852 7.440753 14.657092 6.869769 44 H 3.262662 3.968829 4.036935 10.875115 4.124939 45 H 2.522416 4.196069 2.737427 9.113455 3.756042 46 H 5.645115 6.910044 3.002219 9.651599 6.643059 47 H 6.656264 7.875457 3.486573 10.576404 7.732280 48 H 6.074681 6.861054 4.184831 11.331542 6.938820 11 12 13 14 15 11 C 0.000000 12 C 2.522696 0.000000 13 C 3.346028 1.553554 0.000000 14 C 4.760568 2.549278 1.563837 0.000000 15 C 5.839152 3.921331 2.560268 1.535516 0.000000 16 C 5.443019 2.968037 2.521213 1.506480 2.487522 17 C 7.220728 4.774868 4.810218 3.917146 4.683999 18 C 6.668210 4.355224 4.256219 3.668890 4.359702 19 C 10.329842 8.891762 8.888879 8.909370 9.277195 20 C 7.372235 5.318677 5.261179 4.931395 5.495149 21 C 8.340770 6.338533 6.491844 6.137531 6.787146 22 C 9.211576 7.410103 7.553884 7.334002 7.902593 23 C 9.215070 7.603510 7.587614 7.528095 7.942615 24 C 8.348058 6.779821 6.569663 6.589193 6.879319 25 C 7.383925 5.594651 5.322125 5.229823 5.568219 26 C 3.218317 2.512411 1.526217 2.538099 3.003520 27 C 3.605736 3.567758 2.533153 3.629262 3.682334 28 C 4.237379 4.702529 3.806446 4.778965 4.684991 29 C 4.539642 5.064375 4.351023 5.133807 5.126160 30 C 4.232506 4.383411 3.849072 4.427625 4.658850 31 C 3.575557 3.107887 2.562996 3.125094 3.625058 32 H 3.131892 4.461679 5.200904 6.636368 7.615710 33 H 1.080477 2.854922 3.538887 4.813008 5.838191 34 H 4.374653 2.655277 1.924543 2.488091 3.075884 35 H 4.872819 2.750072 2.166479 1.092112 2.154499 36 H 8.144680 5.732864 5.869238 4.953818 5.683914 37 H 8.578885 6.487828 6.781068 6.303465 7.067098 38 H 10.039201 8.262387 8.510250 8.263382 8.882997 39 H 8.601679 7.243088 6.914390 7.064448 7.216398 40 H 6.851564 5.129231 4.619253 4.608389 4.789551 41 H 3.912752 3.807850 2.725411 3.871170 3.833172 42 H 5.363131 6.108954 5.433877 6.185460 6.094023 43 H 4.887331 5.066486 4.698357 5.102199 5.371879 44 H 2.733733 1.090368 2.190344 2.807933 4.226855 45 H 3.309045 1.090315 2.180518 2.761890 4.198653 46 H 6.023369 4.220511 2.781779 2.169511 1.092032 47 H 6.795335 4.715395 3.510905 2.171532 1.092349 48 H 5.800462 4.242383 2.824856 2.173980 1.092277 16 17 18 19 20 16 C 0.000000 17 C 2.431310 0.000000 18 C 2.226559 1.365993 0.000000 19 C 7.734898 6.613667 5.702199 0.000000 20 C 3.596572 2.537511 1.474677 4.227603 0.000000 21 C 4.716934 3.034779 2.503547 3.719587 1.400248 22 C 5.972915 4.411633 3.775462 2.453550 2.420879 23 C 6.316443 5.202721 4.266768 1.435438 2.792165 24 C 5.538482 4.939347 3.764799 2.453797 2.421010 25 C 4.155870 3.756631 2.486851 3.720114 1.399861 26 C 3.866641 6.243135 5.748605 10.258994 6.749665 27 C 4.882219 7.240944 6.555060 10.498574 7.364216 28 C 6.137892 8.534805 7.909096 11.834436 8.745737 29 C 6.585738 8.991413 8.551400 12.879936 9.539372 30 C 5.874184 8.214112 7.955370 12.694232 9.079985 31 C 4.527782 6.848288 6.598244 11.451475 7.747382 32 H 6.812065 8.021245 7.118937 8.895949 7.198823 33 H 5.697765 7.609077 7.193416 11.234939 8.049731 34 H 2.453055 4.195358 3.175593 7.072118 3.772420 35 H 2.120050 4.267304 4.329117 9.790063 5.699089 36 H 3.489713 1.079779 2.208777 6.611400 2.940064 37 H 4.822887 2.753572 2.729223 4.584745 2.161136 38 H 6.859519 5.077136 4.648615 2.675366 3.403675 39 H 6.179927 5.875685 4.633381 2.675760 3.403980 40 H 3.778654 4.023015 2.686505 4.593610 2.150934 41 H 4.904139 7.143551 6.283616 9.740677 6.905713 42 H 7.650928 10.059221 9.629243 13.898596 10.611274 43 H 6.517776 8.773172 8.654885 13.585969 9.854574 44 H 3.356354 5.095707 4.951278 9.788014 6.059523 45 H 2.579435 3.930826 3.509005 8.030010 4.423357 46 H 2.771821 4.805839 4.202450 8.590602 5.102925 47 H 2.697431 4.501069 4.416729 9.468519 5.611711 48 H 3.440355 5.716487 5.412521 10.249758 6.538527 21 22 23 24 25 21 C 0.000000 22 C 1.385601 0.000000 23 C 2.407635 1.399689 0.000000 24 C 2.789237 2.426706 1.399143 0.000000 25 C 2.414395 2.789160 2.407571 1.386121 0.000000 26 C 8.005944 9.042532 8.998224 7.904944 6.702753 27 C 8.679037 9.581326 9.337894 8.132115 7.056925 28 C 10.062235 10.964631 10.698418 9.472495 8.421716 29 C 10.818408 11.820490 11.681150 10.510691 9.378414 30 C 10.293835 11.396459 11.419707 10.343350 9.121451 31 C 8.937337 10.064395 10.147820 9.122094 7.867792 32 H 7.957043 8.390663 8.114922 7.366078 6.877802 33 H 9.046858 10.005211 10.067572 9.182845 8.135404 34 H 5.091801 5.978453 5.818416 4.709341 3.526958 35 H 6.793378 8.061469 8.385727 7.534698 6.162450 36 H 2.942639 4.261984 5.272402 5.281500 4.281300 37 H 1.084398 2.133403 3.385691 3.873399 3.401978 38 H 2.146850 1.083862 2.157578 3.408482 3.872996 39 H 3.873211 3.408591 2.157019 1.083981 2.147638 40 H 3.395686 3.872711 3.390752 2.142444 1.083569 41 H 8.239222 9.026583 8.651213 7.392691 6.419340 42 H 11.896411 12.887348 12.720004 11.529900 10.419548 43 H 11.021423 12.176219 12.282824 11.252804 9.998166 44 H 6.996832 8.149180 8.469548 7.717645 6.493482 45 H 5.341665 6.429127 6.724699 6.024339 4.851586 46 H 6.461665 7.448821 7.319204 6.159536 4.928050 47 H 6.817040 7.974620 8.117513 7.145028 5.828654 48 H 7.844148 8.946295 8.938144 7.824754 6.542667 26 27 28 29 30 26 C 0.000000 27 C 1.393748 0.000000 28 C 2.405792 1.385308 0.000000 29 C 2.825208 2.428901 1.384949 0.000000 30 C 2.443018 2.785968 2.380735 1.390395 0.000000 31 C 1.394882 2.378963 2.720502 2.394065 1.384310 32 H 5.559927 5.492957 6.270487 7.037910 7.091333 33 H 3.049748 3.543396 3.918194 3.899767 3.446003 34 H 3.196775 3.609144 4.993486 5.876984 5.634940 35 H 2.758444 4.040146 4.998682 5.055733 4.099502 36 H 7.296783 8.316135 9.604963 10.031204 9.209423 37 H 8.304599 9.118403 10.487221 11.129015 10.480112 38 H 10.013850 10.597457 11.981641 12.807370 12.337619 39 H 8.132020 8.174757 9.462089 10.593087 10.567369 40 H 5.898344 6.137724 7.480782 8.486377 8.320433 41 H 2.146034 1.081634 2.145995 3.402900 3.867496 42 H 3.908187 3.404873 2.147690 1.083161 2.162227 43 H 3.410123 3.868862 3.377271 2.162207 1.083386 44 H 2.752628 3.992856 4.928406 4.987661 4.058990 45 H 3.461356 4.469145 5.690064 6.121638 5.430967 46 H 3.332394 3.678423 4.770664 5.476112 5.248279 47 H 4.010180 4.743006 5.666733 5.989938 5.425500 48 H 2.668754 3.205888 3.956673 4.270914 3.875584 31 32 33 34 35 31 C 0.000000 32 H 6.400030 0.000000 33 H 2.983921 4.162711 0.000000 34 H 4.434780 5.025120 4.939664 0.000000 35 H 2.823859 7.125638 4.718038 3.490944 0.000000 36 H 7.845946 8.835311 8.537905 5.235586 5.212377 37 H 9.101453 8.414787 9.218497 5.622274 6.806267 38 H 10.990917 9.137120 10.836937 6.999170 8.928238 39 H 9.422580 7.413975 9.463032 4.995972 8.072196 40 H 7.124786 6.524885 7.563208 2.752428 5.623865 41 H 3.367019 5.154843 4.126341 3.169552 4.522636 42 H 3.386795 7.796364 4.661767 6.930398 6.063019 43 H 2.135602 7.883897 3.961891 6.556511 4.572201 44 H 2.821631 5.160998 2.696267 3.633670 2.562680 45 H 4.113837 4.605326 3.796735 2.539843 3.070288 46 H 4.258936 7.389773 6.180094 2.647912 3.061401 47 H 4.432669 8.586443 6.758226 3.889095 2.512494 48 H 3.076739 7.833386 5.640752 3.742924 2.474022 36 37 38 39 40 36 H 0.000000 37 H 2.336615 0.000000 38 H 4.726911 2.457387 0.000000 39 H 6.291860 4.957339 4.303469 0.000000 40 H 4.747480 4.298098 4.956556 2.472113 0.000000 41 H 8.219287 8.790094 10.065025 7.332845 5.455436 42 H 11.095129 12.212085 13.878734 11.571529 9.507809 43 H 9.719435 11.124003 13.085612 11.529217 9.238669 44 H 5.985798 7.000191 8.945367 8.242350 6.075951 45 H 4.836344 5.447326 7.241127 6.598908 4.561306 46 H 5.816700 6.899151 8.475763 6.380789 4.040701 47 H 5.393038 7.007453 8.908445 7.556040 5.157838 48 H 6.714305 8.125852 9.936795 8.085792 5.700241 41 42 43 44 45 41 H 0.000000 42 H 4.287891 0.000000 43 H 4.950474 2.518494 0.000000 44 H 4.475668 5.984610 4.538786 0.000000 45 H 4.538509 7.176804 6.087518 1.771954 0.000000 46 H 3.518041 6.435986 6.082707 4.762081 4.411308 47 H 4.911885 6.909389 6.005922 4.906908 4.853006 48 H 3.563904 5.172146 4.573771 4.424127 4.756247 46 47 48 46 H 0.000000 47 H 1.775962 0.000000 48 H 1.774635 1.771162 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2319118 0.0729733 0.0655470 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.4770912402 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4346350273 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-13308.chk" B after Tr= -0.000029 -0.000001 0.000003 Rot= 1.000000 0.000000 0.000000 0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 6.44D-15 for 3656. Iteration 1 A*A^-1 deviation from orthogonality is 2.43D-15 for 3666 3665. Iteration 1 A^-1*A deviation from unit magnitude is 6.88D-15 for 3656. Iteration 1 A^-1*A deviation from orthogonality is 2.53D-15 for 3666 3665. Error on total polarization charges = 0.01037 SCF Done: E(RwB97XD) = -1794.99735037 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 -0.000000112 0.000002037 0.000001028 2 9 0.000000414 0.000001739 0.000001229 3 9 -0.000001544 -0.000000509 -0.000000694 4 8 -0.000000448 -0.000000520 -0.000000283 5 7 0.000001558 -0.000000336 -0.000000009 6 7 0.000001577 -0.000001477 -0.000000348 7 7 0.000002098 -0.000001404 -0.000000532 8 7 -0.000000420 0.000000256 0.000000092 9 7 -0.000000037 -0.000003130 -0.000001853 10 6 0.000001983 -0.000001501 -0.000000554 11 6 0.000001983 -0.000000613 0.000000152 12 6 0.000001005 0.000000204 0.000000443 13 6 -0.000000032 0.000000721 0.000000370 14 6 -0.000000758 0.000001357 0.000000960 15 6 -0.000001786 0.000001410 0.000000497 16 6 -0.000000016 0.000001058 0.000000908 17 6 0.000000144 0.000001155 0.000000784 18 6 0.000000210 0.000000681 0.000000007 19 6 -0.000000219 -0.000002420 -0.000001847 20 6 -0.000000078 -0.000000307 -0.000000079 21 6 0.000000439 -0.000000408 -0.000000039 22 6 0.000000438 -0.000001048 -0.000000520 23 6 -0.000000150 -0.000001753 -0.000001138 24 6 -0.000000553 -0.000001676 -0.000001340 25 6 -0.000000351 -0.000001138 -0.000000759 26 6 -0.000000274 0.000000474 0.000000402 27 6 -0.000000892 -0.000000075 -0.000000092 28 6 -0.000001072 0.000000008 -0.000000293 29 6 -0.000000893 0.000000742 0.000000201 30 6 -0.000000311 0.000001330 0.000000805 31 6 -0.000000135 0.000001346 0.000000765 32 1 0.000002375 -0.000002430 -0.000000975 33 1 0.000001647 0.000000043 0.000000337 34 1 -0.000000405 -0.000000300 -0.000000411 35 1 -0.000000249 0.000001779 0.000001004 36 1 0.000000440 0.000001461 0.000001137 37 1 0.000000940 0.000000177 0.000000313 38 1 0.000000833 -0.000001116 -0.000000454 39 1 -0.000001012 -0.000002248 -0.000001687 40 1 -0.000000963 -0.000000959 -0.000000796 41 1 -0.000001055 -0.000000600 -0.000000599 42 1 -0.000001004 0.000000820 0.000000286 43 1 -0.000000067 0.000001880 0.000001182 44 1 0.000001395 0.000000904 0.000000889 45 1 0.000001202 0.000000205 0.000000331 46 1 -0.000001985 0.000000772 0.000000054 47 1 -0.000001950 0.000001952 0.000000740 48 1 -0.000001907 0.000001461 0.000000385 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003130 RMS 0.000001083 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000000284 RMS 0.000000071 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= -1.69D-10 DEPred=-2.66D-10 R= 6.36D-01 Trust test= 6.36D-01 RLast= 1.87D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 0 0 -1 0 0 ITU= -1 -1 -1 0 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 ITU= 0 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 ITU= 0 -1 0 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 ITU= 0 -1 -1 0 0 0 -1 0 0 0 -1 0 0 -1 0 0 -1 0 -1 0 Eigenvalues --- 0.00001 0.00071 0.00272 0.00369 0.00426 Eigenvalues --- 0.00495 0.00650 0.00757 0.00927 0.01295 Eigenvalues --- 0.01457 0.01492 0.01578 0.01733 0.01790 Eigenvalues --- 0.01804 0.01843 0.01985 0.02012 0.02054 Eigenvalues --- 0.02162 0.02206 0.02262 0.02280 0.02312 Eigenvalues --- 0.02444 0.02477 0.02635 0.02671 0.02909 Eigenvalues --- 0.03308 0.03365 0.03412 0.03738 0.04023 Eigenvalues --- 0.04322 0.04708 0.04858 0.04946 0.05066 Eigenvalues --- 0.05284 0.05512 0.06091 0.06546 0.06997 Eigenvalues --- 0.07068 0.07749 0.07961 0.08408 0.09012 Eigenvalues --- 0.09289 0.11365 0.11807 0.12417 0.12664 Eigenvalues --- 0.13211 0.13380 0.13888 0.14278 0.14644 Eigenvalues --- 0.14781 0.14988 0.15289 0.15769 0.15829 Eigenvalues --- 0.16106 0.16671 0.17184 0.17806 0.18958 Eigenvalues --- 0.19281 0.19914 0.20527 0.20834 0.21071 Eigenvalues --- 0.21477 0.21842 0.22023 0.22136 0.22439 Eigenvalues --- 0.23393 0.24180 0.24268 0.24954 0.25251 Eigenvalues --- 0.25678 0.26866 0.27383 0.28491 0.29072 Eigenvalues --- 0.29412 0.30026 0.30555 0.31475 0.32036 Eigenvalues --- 0.32801 0.33014 0.33136 0.33617 0.34257 Eigenvalues --- 0.34628 0.34735 0.34803 0.35059 0.35307 Eigenvalues --- 0.35395 0.35500 0.35619 0.35685 0.35805 Eigenvalues --- 0.36229 0.36416 0.36923 0.37491 0.37553 Eigenvalues --- 0.38731 0.39717 0.40964 0.41299 0.42174 Eigenvalues --- 0.43405 0.44221 0.45490 0.46038 0.46147 Eigenvalues --- 0.46392 0.46768 0.47798 0.48436 0.49641 Eigenvalues --- 0.50615 0.51884 0.52907 0.54268 0.56796 Eigenvalues --- 0.60737 0.62903 1.22042 Eigenvalue 1 is 8.05D-06 Eigenvector: D56 D59 D55 D54 D58 1 -0.26616 -0.25902 -0.25466 -0.24992 -0.24752 D57 D62 D61 D60 D75 1 -0.24279 -0.21592 -0.20441 -0.19968 0.18414 En-DIIS/RFO-DIIS IScMMF= 0 using points: 251 250 249 248 247 RFO step: Lambda=-2.76162718D-12. DidBck=F Rises=F RFO-DIIS coefs: 0.68315 0.05011 0.15648 0.00061 0.10965 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 3.27539 0.00000 0.00000 0.00000 0.00000 3.27539 R2 3.24657 0.00000 0.00000 0.00000 0.00000 3.24657 R3 2.55986 0.00000 0.00000 0.00000 0.00000 2.55986 R4 2.54146 0.00000 0.00000 0.00000 0.00000 2.54146 R5 2.65406 0.00000 0.00000 0.00000 0.00000 2.65407 R6 1.84110 0.00000 0.00000 0.00000 0.00000 1.84110 R7 2.55558 0.00000 0.00000 0.00000 0.00000 2.55558 R8 2.54013 0.00000 0.00000 0.00000 0.00000 2.54013 R9 2.73568 0.00000 0.00000 0.00000 0.00000 2.73568 R10 2.49454 0.00000 0.00000 0.00000 0.00000 2.49454 R11 2.56897 0.00000 0.00000 0.00000 0.00000 2.56897 R12 2.49730 0.00000 0.00000 0.00000 0.00000 2.49730 R13 2.46222 0.00000 0.00000 0.00000 0.00000 2.46222 R14 2.60716 0.00000 0.00000 0.00000 0.00000 2.60716 R15 2.19181 0.00000 0.00000 0.00000 0.00000 2.19182 R16 2.04249 0.00000 0.00000 0.00000 0.00000 2.04249 R17 2.04181 0.00000 0.00000 0.00000 0.00000 2.04181 R18 2.93579 0.00000 0.00000 0.00000 0.00000 2.93579 R19 2.06050 0.00000 0.00000 0.00000 0.00000 2.06050 R20 2.06040 0.00000 0.00000 0.00000 0.00000 2.06040 R21 2.95522 0.00000 0.00000 0.00000 0.00000 2.95522 R22 2.88413 0.00000 0.00000 0.00000 0.00000 2.88413 R23 2.90171 0.00000 0.00000 0.00000 0.00000 2.90171 R24 2.84683 0.00000 0.00000 0.00000 0.00000 2.84683 R25 2.06379 0.00000 0.00000 0.00000 0.00000 2.06379 R26 2.06364 0.00000 0.00000 0.00000 0.00000 2.06364 R27 2.06424 0.00000 0.00000 0.00000 0.00000 2.06424 R28 2.06410 0.00000 0.00000 0.00000 0.00000 2.06410 R29 2.58135 0.00000 0.00000 0.00000 0.00000 2.58135 R30 2.04049 0.00000 0.00000 0.00000 0.00000 2.04049 R31 2.78674 0.00000 0.00000 0.00000 0.00000 2.78673 R32 2.71259 0.00000 0.00000 0.00000 0.00000 2.71258 R33 2.64609 0.00000 0.00000 0.00000 0.00000 2.64609 R34 2.64535 0.00000 0.00000 0.00000 0.00000 2.64535 R35 2.61841 0.00000 0.00000 0.00000 0.00000 2.61841 R36 2.04922 0.00000 0.00000 0.00000 0.00000 2.04921 R37 2.64503 0.00000 0.00000 0.00000 0.00000 2.64503 R38 2.04820 0.00000 0.00000 0.00000 0.00000 2.04820 R39 2.64400 0.00000 0.00000 0.00000 0.00000 2.64400 R40 2.61939 0.00000 0.00000 0.00000 0.00000 2.61939 R41 2.04843 0.00000 0.00000 0.00000 0.00000 2.04843 R42 2.04765 0.00000 0.00000 0.00000 0.00000 2.04765 R43 2.63380 0.00000 0.00000 0.00000 0.00000 2.63380 R44 2.63594 0.00000 0.00000 0.00000 0.00000 2.63595 R45 2.61785 0.00000 0.00000 0.00000 0.00000 2.61785 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61717 0.00000 0.00000 0.00000 0.00000 2.61717 R48 2.62746 0.00000 0.00000 0.00000 0.00000 2.62746 R49 2.04688 0.00000 0.00000 0.00000 0.00000 2.04688 R50 2.61597 0.00000 0.00000 0.00000 0.00000 2.61597 R51 2.04730 0.00000 0.00000 0.00000 0.00000 2.04730 A1 1.56333 0.00000 0.00000 0.00000 0.00000 1.56332 A2 1.86063 0.00000 0.00000 0.00000 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Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000054 0.000006 NO RMS Displacement 0.000013 0.000004 NO Predicted change in Energy=-7.940322D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992898 7.927671 6.677236 2 9 0 -2.007034 10.812339 2.835653 3 9 0 2.412019 9.469456 -0.000121 4 8 0 1.072988 8.393445 4.471205 5 7 0 1.117252 11.169696 5.084446 6 7 0 2.151750 10.906549 5.914769 7 7 0 2.699678 12.550827 4.462385 8 7 0 -0.511375 7.358185 6.486224 9 7 0 3.789792 4.281896 11.978606 10 6 0 3.071510 11.759313 5.503211 11 6 0 1.464093 12.145295 4.227285 12 6 0 -0.104895 10.396148 5.145309 13 6 0 -0.064486 9.169030 4.193428 14 6 0 -1.365198 8.319446 4.372160 15 6 0 -1.373762 7.104248 3.433527 16 6 0 -1.499378 7.859305 5.800357 17 6 0 -2.209259 7.235640 8.040528 18 6 0 -0.890940 7.007095 7.765322 19 6 0 2.997856 4.744255 11.268440 20 6 0 0.109691 6.428972 8.681390 21 6 0 -0.108378 6.398481 10.064218 22 6 0 0.832843 5.843641 10.916361 23 6 0 2.017522 5.316184 10.389622 24 6 0 2.251281 5.348903 9.010532 25 6 0 1.300595 5.902566 8.167333 26 6 0 0.062448 9.652392 2.751351 27 6 0 1.187972 9.325467 1.997127 28 6 0 1.313244 9.799689 0.701558 29 6 0 0.352921 10.600273 0.105799 30 6 0 -0.775616 10.932584 0.846857 31 6 0 -0.899280 10.457750 2.141289 32 1 0 4.042579 11.816638 5.974324 33 1 0 0.794637 12.524685 3.468784 34 1 0 0.904685 7.946541 5.320411 35 1 0 -2.219797 8.957040 4.135847 36 1 0 -2.757778 7.022015 8.945743 37 1 0 -1.011544 6.825624 10.485831 38 1 0 0.658265 5.825507 11.985917 39 1 0 3.169988 4.940386 8.605431 40 1 0 1.475405 5.924212 7.098177 41 1 0 1.961285 8.705446 2.430134 42 1 0 0.485420 10.953808 -0.909432 43 1 0 -1.558944 11.555856 0.432547 44 1 0 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6.318575 9.539297 4.985351 5.939772 18 C 2.539610 6.326704 8.790612 4.078013 5.342956 19 C 8.191607 11.531802 12.233200 7.951358 9.113986 20 C 3.986075 7.607041 9.482293 4.744761 6.035532 21 C 4.704309 8.679815 10.820083 6.054527 7.004626 22 C 6.078623 9.902055 11.610766 6.935359 7.903099 23 C 6.760619 10.171883 11.196072 6.737160 7.951036 24 C 6.292513 9.279628 9.909422 5.591341 7.112089 25 C 4.975492 7.967000 8.981384 4.462919 6.105773 26 C 5.265205 2.373887 3.622781 2.358821 2.976266 27 C 6.429380 3.622427 2.346918 2.646309 3.596904 28 C 7.599740 4.074808 1.344885 4.030569 4.596198 29 C 7.843539 3.614756 2.351564 4.944225 5.069060 30 C 6.923811 2.342254 3.608204 4.795880 4.647185 31 C 5.599942 1.354619 4.065349 3.685065 3.638054 32 H 8.069454 6.888954 6.622838 4.774525 3.125373 33 H 6.765511 3.344001 4.897310 4.260220 2.133176 34 H 4.127043 4.781728 5.735799 0.974269 3.238764 35 H 2.848850 2.275501 6.230772 3.357460 4.114800 36 H 2.453898 7.229341 10.618157 6.047899 6.865037 37 H 4.432343 8.683900 11.343095 6.555842 7.251048 38 H 6.777328 10.756376 12.649866 7.952181 8.740785 39 H 7.114982 9.724799 9.754102 5.780385 7.444150 40 H 4.914954 7.361404 7.989483 3.627676 5.630141 41 H 6.571662 4.511208 2.587085 2.247752 3.718910 42 H 8.877711 4.500889 2.596524 5.987651 6.030953 43 H 7.363158 2.555097 4.506531 5.765299 5.380642 44 H 4.130844 2.333225 6.146433 3.360558 2.075373 45 H 3.541955 3.867915 6.737314 2.709406 2.045883 46 H 4.208320 4.652241 5.517061 2.615984 5.170085 47 H 3.467258 4.384603 6.609509 3.938449 5.954732 48 H 4.613213 3.474709 4.914425 3.348165 5.237585 6 7 8 9 10 6 N 0.000000 7 N 2.261259 0.000000 8 N 4.473219 6.431977 0.000000 9 N 9.129038 11.227517 7.624293 0.000000 10 C 1.320054 1.359439 5.759627 9.917581 0.000000 11 C 2.203398 1.321514 5.649929 11.283833 2.088243 12 C 2.438241 3.602035 3.345520 9.962259 3.475033 13 C 3.300559 4.376014 2.955635 9.967373 4.273121 14 C 4.630514 5.868214 2.474329 10.036620 5.726808 15 C 5.748330 6.878713 3.182319 10.375275 6.761188 16 C 4.757050 6.436818 1.302953 8.885040 6.015926 17 C 6.083817 8.071678 2.305144 7.760262 7.401899 18 C 5.280933 7.384775 1.379647 6.862049 6.587999 19 C 8.206799 10.361171 6.482046 1.159859 9.080436 20 C 5.645608 7.873065 2.463314 5.387458 6.876461 21 C 6.530603 8.781632 3.726322 4.831204 7.723534 22 C 7.237988 9.493430 4.871025 3.508697 8.325202 23 C 7.162018 9.377502 5.079528 2.595296 8.154864 24 C 6.362475 8.529620 4.247542 3.509271 7.353056 25 C 5.553229 7.738440 2.868482 4.832025 6.673467 26 C 3.993158 4.275927 4.420626 11.308296 4.589804 27 C 4.333198 4.331940 5.187482 11.482029 4.665184 28 C 5.394979 4.861562 6.538543 12.796529 5.476084 29 C 6.088819 5.319001 7.208881 13.881553 6.153548 30 C 5.852681 5.269575 6.681961 13.747378 6.096350 31 C 4.873331 4.766650 5.351283 12.526027 5.363185 32 H 2.099296 2.151366 6.393618 9.637823 1.080837 33 H 3.231557 2.148745 6.123997 12.220131 3.147831 34 H 3.266509 5.015742 1.926267 8.129269 4.389280 35 H 5.106424 6.101079 3.316521 10.930736 6.141688 36 H 6.955564 8.969509 3.347920 7.718625 8.262785 37 H 6.896013 9.101265 4.065790 5.634869 8.114131 38 H 8.056446 10.295671 5.827845 3.491310 9.113686 39 H 6.623562 8.677836 4.887661 3.492287 7.492078 40 H 5.165422 7.235902 2.525482 5.645545 6.256187 41 H 4.125992 4.411601 4.937715 10.681037 4.472416 42 H 7.024857 6.025764 8.283588 14.884046 6.961228 43 H 6.651737 5.946884 7.440756 14.657112 6.869799 44 H 3.262662 3.968833 4.036945 10.875138 4.124941 45 H 2.522416 4.196072 2.737425 9.113477 3.756044 46 H 5.645124 6.910047 3.002219 9.651606 6.643067 47 H 6.656264 7.875451 3.486592 10.576426 7.732279 48 H 6.074673 6.861040 4.184833 11.331548 6.938811 11 12 13 14 15 11 C 0.000000 12 C 2.522698 0.000000 13 C 3.346021 1.553554 0.000000 14 C 4.760566 2.549277 1.563838 0.000000 15 C 5.839147 3.921331 2.560269 1.535517 0.000000 16 C 5.443016 2.968037 2.521213 1.506479 2.487524 17 C 7.220737 4.774877 4.810221 3.917142 4.683992 18 C 6.668207 4.355229 4.256221 3.668888 4.359703 19 C 10.329844 8.891776 8.888889 8.909372 9.277202 20 C 7.372232 5.318684 5.261184 4.931395 5.495153 21 C 8.340762 6.338534 6.491844 6.137526 6.787147 22 C 9.211571 7.410108 7.553888 7.334000 7.902597 23 C 9.215065 7.603519 7.587621 7.528095 7.942621 24 C 8.348057 6.779837 6.569675 6.589199 6.879328 25 C 7.383927 5.594668 5.322138 5.229828 5.568227 26 C 3.218316 2.512412 1.526217 2.538097 3.003515 27 C 3.605729 3.567760 2.533153 3.629261 3.682328 28 C 4.237378 4.702532 3.806446 4.778963 4.684983 29 C 4.539652 5.064378 4.351023 5.133804 5.126149 30 C 4.232524 4.383414 3.849073 4.427624 4.658840 31 C 3.575572 3.107890 2.562998 3.125093 3.625050 32 H 3.131892 4.461681 5.200904 6.636364 7.615709 33 H 1.080478 2.854920 3.538874 4.813004 5.838180 34 H 4.374631 2.655276 1.924542 2.488093 3.075892 35 H 4.872820 2.750065 2.166476 1.092112 2.154499 36 H 8.144694 5.732876 5.869241 4.953814 5.683906 37 H 8.578874 6.487822 6.781062 6.303455 7.067094 38 H 10.039195 8.262390 8.510252 8.263379 8.883000 39 H 8.601683 7.243110 6.914406 7.064456 7.216409 40 H 6.851571 5.129255 4.619272 4.608399 4.789561 41 H 3.912737 3.807854 2.725411 3.871169 3.833168 42 H 5.363144 6.108957 5.433877 6.185456 6.094011 43 H 4.887354 5.066489 4.698359 5.102199 5.371870 44 H 2.733739 1.090368 2.190346 2.807938 4.226857 45 H 3.309050 1.090314 2.180516 2.761882 4.198648 46 H 6.023372 4.220520 2.781790 2.169512 1.092033 47 H 6.795328 4.715393 3.510906 2.171531 1.092348 48 H 5.800448 4.242376 2.824848 2.173981 1.092277 16 17 18 19 20 16 C 0.000000 17 C 2.431308 0.000000 18 C 2.226556 1.365993 0.000000 19 C 7.734894 6.613657 5.702193 0.000000 20 C 3.596570 2.537508 1.474676 4.227599 0.000000 21 C 4.716927 3.034774 2.503544 3.719584 1.400248 22 C 5.972910 4.411628 3.775460 2.453547 2.420879 23 C 6.316439 5.202713 4.266764 1.435437 2.792162 24 C 5.538482 4.939342 3.764797 2.453798 2.421010 25 C 4.155870 3.756626 2.486850 3.720113 1.399861 26 C 3.866639 6.243136 5.748605 10.259007 6.749669 27 C 4.882216 7.240943 6.555059 10.498591 7.364221 28 C 6.137889 8.534803 7.909095 11.834455 8.745742 29 C 6.585735 8.991410 8.551399 12.879953 9.539375 30 C 5.874183 8.214111 7.955370 12.694246 9.079989 31 C 4.527782 6.848289 6.598245 11.451488 7.747387 32 H 6.812051 8.021236 7.118918 8.895938 7.198802 33 H 5.697764 7.609089 7.193415 11.234941 8.049729 34 H 2.453054 4.195362 3.175597 7.072131 3.772427 35 H 2.120051 4.267302 4.329115 9.790063 5.699088 36 H 3.489711 1.079779 2.208778 6.611387 2.940062 37 H 4.822877 2.753568 2.729220 4.584743 2.161135 38 H 6.859513 5.077131 4.648613 2.675363 3.403674 39 H 6.179928 5.875679 4.633379 2.675764 3.403979 40 H 3.778658 4.023011 2.686504 4.593610 2.150935 41 H 4.904136 7.143549 6.283615 9.740696 6.905718 42 H 7.650924 10.059218 9.629241 13.898614 10.611277 43 H 6.517777 8.773172 8.654886 13.585982 9.854578 44 H 3.356364 5.095726 4.951291 9.788031 6.059537 45 H 2.579429 3.930833 3.509009 8.030026 4.423365 46 H 2.771815 4.805821 4.202441 8.590605 5.102922 47 H 2.697441 4.501069 4.416742 9.468539 5.611728 48 H 3.440358 5.716483 5.412520 10.249761 6.538528 21 22 23 24 25 21 C 0.000000 22 C 1.385602 0.000000 23 C 2.407634 1.399689 0.000000 24 C 2.789239 2.426709 1.399144 0.000000 25 C 2.414396 2.789161 2.407570 1.386120 0.000000 26 C 8.005944 9.042537 8.998233 7.904957 6.702765 27 C 8.679039 9.581334 9.337905 8.132130 7.056938 28 C 10.062237 10.964639 10.698430 9.472511 8.421730 29 C 10.818408 11.820496 11.681160 10.510705 9.378426 30 C 10.293834 11.396463 11.419716 10.343364 9.121463 31 C 8.937337 10.064399 10.147828 9.122108 7.867805 32 H 7.957016 8.390639 8.114901 7.366065 6.877791 33 H 9.046854 10.005209 10.067568 9.182845 8.135405 34 H 5.091805 5.978461 5.818425 4.709356 3.526973 35 H 6.793371 8.061466 8.385726 7.534702 6.162455 36 H 2.942635 4.261978 5.272393 5.281493 4.281294 37 H 1.084398 2.133403 3.385691 3.873401 3.401978 38 H 2.146851 1.083862 2.157579 3.408485 3.872997 39 H 3.873213 3.408594 2.157020 1.083981 2.147638 40 H 3.395688 3.872713 3.390752 2.142444 1.083569 41 H 8.239225 9.026592 8.651226 7.392707 6.419354 42 H 11.896411 12.887354 12.720014 11.529914 10.419560 43 H 11.021422 12.176223 12.282832 11.252818 9.998178 44 H 6.996839 8.149191 8.469561 7.717664 6.493502 45 H 5.341666 6.429134 6.724710 6.024357 4.851605 46 H 6.461660 7.448819 7.319206 6.159541 4.928052 47 H 6.817055 7.974637 8.117534 7.145051 5.828675 48 H 7.844147 8.946296 8.938146 7.824758 6.542670 26 27 28 29 30 26 C 0.000000 27 C 1.393749 0.000000 28 C 2.405792 1.385309 0.000000 29 C 2.825208 2.428902 1.384949 0.000000 30 C 2.443018 2.785969 2.380735 1.390394 0.000000 31 C 1.394883 2.378964 2.720502 2.394064 1.384310 32 H 5.559943 5.492978 6.270520 7.037947 7.091366 33 H 3.049735 3.543372 3.918175 3.899761 3.446010 34 H 3.196774 3.609142 4.993485 5.876982 5.634940 35 H 2.758439 4.040142 4.998677 5.055728 4.099498 36 H 7.296784 8.316135 9.604962 10.031201 9.209423 37 H 8.304593 9.118398 10.487216 11.129007 10.480104 38 H 10.013853 10.597463 11.981648 12.807374 12.337621 39 H 8.132039 8.174779 9.462111 10.593108 10.567388 40 H 5.898362 6.137741 7.480799 8.486393 8.320450 41 H 2.146035 1.081635 2.145997 3.402901 3.867497 42 H 3.908187 3.404873 2.147690 1.083161 2.162225 43 H 3.410123 3.868862 3.377270 2.162205 1.083385 44 H 2.752625 3.992853 4.928403 4.987657 4.058987 45 H 3.461355 4.469148 5.690068 6.121639 5.430967 46 H 3.332404 3.678435 4.770673 5.476117 5.248285 47 H 4.010169 4.742997 5.666717 5.989915 5.425477 48 H 2.668739 3.205868 3.956652 4.270893 3.875568 31 32 33 34 35 31 C 0.000000 32 H 6.400055 0.000000 33 H 2.983927 4.162714 0.000000 34 H 4.434781 5.025101 4.939640 0.000000 35 H 2.823855 7.125633 4.718037 3.490943 0.000000 36 H 7.845947 8.835304 8.537923 5.235591 5.212374 37 H 9.101446 8.414754 9.218489 5.622272 6.806255 38 H 10.990920 9.137094 10.836934 6.999176 8.928232 39 H 9.422599 7.413972 9.463035 4.995991 8.072204 40 H 7.124804 6.524885 7.563213 2.752451 5.623874 41 H 3.367021 5.154860 4.126312 3.169550 4.522632 42 H 3.386793 7.796407 4.661764 6.930396 6.063013 43 H 2.135601 7.883931 3.961908 6.556511 4.572199 44 H 2.821629 5.161000 2.696271 3.633671 2.562679 45 H 4.113836 4.605327 3.796737 2.539844 3.070272 46 H 4.258943 7.389782 6.180091 2.647926 3.061403 47 H 4.432649 8.586444 6.758212 3.889112 2.512487 48 H 3.076725 7.833378 5.640732 3.742921 2.474027 36 37 38 39 40 36 H 0.000000 37 H 2.336615 0.000000 38 H 4.726905 2.457388 0.000000 39 H 6.291852 4.957341 4.303472 0.000000 40 H 4.747474 4.298099 4.956557 2.472113 0.000000 41 H 8.219286 8.790091 10.065033 7.332867 5.455453 42 H 11.095126 12.212077 13.878738 11.571551 9.507824 43 H 9.719436 11.123995 13.085613 11.529236 9.238686 44 H 5.985819 7.000191 8.945375 8.242374 6.075977 45 H 4.836353 5.447318 7.241132 6.598933 4.561331 46 H 5.816680 6.899141 8.475760 6.380797 4.040706 47 H 5.393036 7.007462 8.908461 7.556064 5.157860 48 H 6.714301 8.125848 9.936795 8.085798 5.700245 41 42 43 44 45 41 H 0.000000 42 H 4.287892 0.000000 43 H 4.950475 2.518490 0.000000 44 H 4.475667 5.984605 4.538784 0.000000 45 H 4.538515 7.176805 6.087517 1.771955 0.000000 46 H 3.518054 6.435990 6.082712 4.762091 4.411311 47 H 4.911881 6.909363 6.005897 4.906907 4.853002 48 H 3.563886 5.172125 4.573759 4.424123 4.756238 46 47 48 46 H 0.000000 47 H 1.775962 0.000000 48 H 1.774636 1.771162 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2319123 0.0729732 0.0655469 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.4766110483 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4341548490 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-13308.chk" B after Tr= 0.000009 -0.000001 -0.000002 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 6.55D-15 for 3672. Iteration 1 A*A^-1 deviation from orthogonality is 2.52D-15 for 3650 1033. Iteration 1 A^-1*A deviation from unit magnitude is 6.99D-15 for 3672. Iteration 1 A^-1*A deviation from orthogonality is 2.14D-15 for 3659 3589. Error on total polarization charges = 0.01037 SCF Done: E(RwB97XD) = -1794.99735037 A.U. after 3 cycles NFock= 3 Conv=0.56D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000000 0.000002019 0.000001443 2 9 0.000000528 0.000001879 0.000001185 3 9 -0.000001998 -0.000000403 -0.000000596 4 8 -0.000001688 -0.000000338 0.000001170 5 7 0.000000926 -0.000000672 -0.000000612 6 7 0.000001704 -0.000000882 0.000000059 7 7 0.000001802 -0.000000784 -0.000001062 8 7 -0.000001643 0.000001241 -0.000001034 9 7 -0.000000585 -0.000002476 -0.000002808 10 6 0.000002386 -0.000002641 -0.000000056 11 6 0.000000819 -0.000000735 0.000000578 12 6 0.000002902 0.000000019 0.000000123 13 6 -0.000000718 0.000000257 -0.000000416 14 6 0.000000746 0.000001626 0.000000114 15 6 -0.000001696 0.000001622 0.000000894 16 6 0.000000054 0.000000477 -0.000000090 17 6 0.000000106 0.000001522 0.000001135 18 6 -0.000000656 -0.000000023 0.000001021 19 6 0.000000843 -0.000003178 -0.000000643 20 6 -0.000000090 -0.000000246 -0.000000145 21 6 0.000001003 -0.000000928 0.000000366 22 6 0.000000430 -0.000000448 -0.000001458 23 6 -0.000000215 -0.000002425 -0.000001284 24 6 -0.000001557 -0.000001706 -0.000000491 25 6 0.000000257 -0.000000847 -0.000000764 26 6 0.000000274 0.000000706 -0.000000247 27 6 -0.000001258 0.000000081 -0.000000413 28 6 -0.000000843 -0.000000284 0.000000240 29 6 -0.000000138 0.000000720 -0.000000199 30 6 -0.000000455 0.000001161 0.000000906 31 6 0.000000181 0.000000885 0.000001729 32 1 0.000002032 -0.000002407 -0.000001263 33 1 0.000002367 0.000000152 0.000000666 34 1 0.000000148 -0.000000196 -0.000001177 35 1 -0.000000594 0.000001561 0.000001237 36 1 0.000000774 0.000001427 0.000000905 37 1 0.000000815 0.000000201 0.000000341 38 1 0.000000973 -0.000001210 -0.000000405 39 1 -0.000000726 -0.000002151 -0.000001543 40 1 -0.000001099 -0.000000851 -0.000000766 41 1 -0.000001352 -0.000000229 -0.000000738 42 1 -0.000000857 0.000000896 0.000000150 43 1 -0.000000438 0.000002087 0.000001124 44 1 0.000001337 0.000000912 0.000000791 45 1 0.000001342 0.000000511 0.000000626 46 1 -0.000002179 0.000001041 -0.000000066 47 1 -0.000002072 0.000001670 0.000000802 48 1 -0.000001894 0.000001384 0.000000674 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003178 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 0.000001170 RMS 0.000000305 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= 1.24D-10 DEPred=-7.94D-12 R=-1.56D+01 Trust test=-1.56D+01 RLast= 9.10D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 0 0 -1 0 ITU= 0 -1 -1 -1 0 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 ITU= 0 0 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 ITU= -1 0 -1 0 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 0 -1 ITU= 0 0 -1 -1 0 0 0 -1 0 0 0 -1 0 0 -1 0 0 -1 0 -1 Eigenvalues --- 0.00004 0.00174 0.00327 0.00397 0.00537 Eigenvalues --- 0.00577 0.00678 0.00890 0.01176 0.01271 Eigenvalues --- 0.01392 0.01491 0.01559 0.01710 0.01833 Eigenvalues --- 0.01852 0.01889 0.01954 0.02034 0.02084 Eigenvalues --- 0.02115 0.02232 0.02259 0.02294 0.02334 Eigenvalues --- 0.02420 0.02490 0.02583 0.02707 0.02941 Eigenvalues --- 0.03106 0.03574 0.03634 0.03890 0.04116 Eigenvalues --- 0.04316 0.04764 0.04889 0.05025 0.05186 Eigenvalues --- 0.05318 0.05549 0.06061 0.06103 0.07014 Eigenvalues --- 0.07286 0.07713 0.08032 0.08287 0.08934 Eigenvalues --- 0.10647 0.11514 0.12173 0.12664 0.13093 Eigenvalues --- 0.13687 0.13706 0.13954 0.14278 0.14759 Eigenvalues --- 0.15237 0.15320 0.15576 0.15839 0.15984 Eigenvalues --- 0.16301 0.16656 0.17211 0.17931 0.19159 Eigenvalues --- 0.20039 0.20737 0.20839 0.21118 0.21302 Eigenvalues --- 0.21741 0.21868 0.22112 0.22177 0.22676 Eigenvalues --- 0.23480 0.23964 0.24392 0.25455 0.25981 Eigenvalues --- 0.26708 0.26768 0.27863 0.28771 0.29056 Eigenvalues --- 0.30074 0.30709 0.31551 0.31599 0.32069 Eigenvalues --- 0.32753 0.33421 0.33757 0.34166 0.34477 Eigenvalues --- 0.34707 0.35002 0.35176 0.35360 0.35442 Eigenvalues --- 0.35532 0.35561 0.35612 0.35883 0.36139 Eigenvalues --- 0.36381 0.36656 0.37368 0.37554 0.38703 Eigenvalues --- 0.39057 0.39874 0.40226 0.40986 0.41777 Eigenvalues --- 0.42321 0.44352 0.44637 0.45768 0.46137 Eigenvalues --- 0.46600 0.47148 0.48029 0.48496 0.50460 Eigenvalues --- 0.50767 0.51733 0.52064 0.53447 0.56406 Eigenvalues --- 0.59773 0.62892 1.24916 Eigenvalue 1 is 4.04D-05 Eigenvector: D59 D56 D15 D62 D16 1 0.25107 0.24948 -0.23874 0.23035 -0.22490 D58 D55 D57 D54 D61 1 0.22120 0.21961 0.21876 0.21717 0.20048 En-DIIS/RFO-DIIS IScMMF= 0 using points: 252 251 250 249 248 RFO step: Lambda=-4.75303322D-11. DidBck=T Rises=F RFO-DIIS coefs: 0.07887 0.82305 0.06040 0.01981 0.01786 Iteration 1 RMS(Cart)= 0.00004571 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27539 0.00000 0.00000 0.00000 0.00001 3.27540 R2 3.24657 0.00000 0.00000 0.00000 0.00000 3.24657 R3 2.55986 0.00000 0.00000 0.00000 0.00000 2.55985 R4 2.54146 0.00000 0.00000 -0.00001 -0.00001 2.54146 R5 2.65407 0.00000 0.00000 -0.00001 -0.00001 2.65406 R6 1.84110 0.00000 0.00000 0.00000 -0.00001 1.84110 R7 2.55558 0.00000 0.00000 -0.00001 -0.00001 2.55557 R8 2.54013 0.00000 0.00000 0.00000 0.00000 2.54013 R9 2.73568 0.00000 0.00000 -0.00001 -0.00001 2.73567 R10 2.49454 0.00000 0.00000 0.00000 0.00000 2.49454 R11 2.56897 0.00000 0.00000 -0.00001 0.00000 2.56896 R12 2.49730 0.00000 0.00000 0.00000 0.00000 2.49730 R13 2.46222 0.00000 0.00000 0.00001 0.00001 2.46223 R14 2.60716 0.00000 0.00000 -0.00001 0.00000 2.60715 R15 2.19182 0.00000 0.00000 0.00000 0.00000 2.19182 R16 2.04249 0.00000 0.00000 0.00000 0.00000 2.04249 R17 2.04181 0.00000 0.00000 0.00001 0.00001 2.04181 R18 2.93579 0.00000 0.00000 0.00000 0.00000 2.93579 R19 2.06050 0.00000 0.00000 0.00000 0.00000 2.06050 R20 2.06040 0.00000 0.00000 0.00000 0.00000 2.06040 R21 2.95522 0.00000 0.00000 0.00002 0.00002 2.95525 R22 2.88413 0.00000 0.00000 -0.00001 -0.00001 2.88413 R23 2.90171 0.00000 0.00000 0.00000 0.00000 2.90170 R24 2.84683 0.00000 0.00000 0.00000 0.00000 2.84684 R25 2.06379 0.00000 0.00000 0.00000 0.00000 2.06379 R26 2.06364 0.00000 0.00000 0.00000 0.00000 2.06364 R27 2.06424 0.00000 0.00000 0.00000 0.00000 2.06424 R28 2.06410 0.00000 0.00000 0.00000 0.00000 2.06411 R29 2.58135 0.00000 0.00000 0.00000 0.00000 2.58135 R30 2.04049 0.00000 0.00000 0.00000 0.00000 2.04049 R31 2.78673 0.00000 0.00000 0.00000 0.00000 2.78674 R32 2.71258 0.00000 0.00000 0.00001 0.00001 2.71259 R33 2.64609 0.00000 0.00000 0.00000 0.00000 2.64609 R34 2.64535 0.00000 0.00000 0.00000 0.00000 2.64535 R35 2.61841 0.00000 0.00000 0.00000 0.00000 2.61841 R36 2.04921 0.00000 0.00000 0.00000 0.00000 2.04922 R37 2.64503 0.00000 0.00000 0.00000 0.00000 2.64503 R38 2.04820 0.00000 0.00000 0.00000 0.00000 2.04820 R39 2.64400 0.00000 0.00000 0.00000 0.00000 2.64400 R40 2.61939 0.00000 0.00000 0.00000 0.00000 2.61939 R41 2.04843 0.00000 0.00000 0.00000 0.00000 2.04843 R42 2.04765 0.00000 0.00000 0.00000 0.00000 2.04765 R43 2.63380 0.00000 0.00000 0.00000 0.00000 2.63380 R44 2.63595 0.00000 0.00000 0.00001 0.00000 2.63595 R45 2.61785 0.00000 0.00000 0.00000 0.00000 2.61785 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61717 0.00000 0.00000 0.00000 0.00000 2.61717 R48 2.62746 0.00000 0.00000 0.00000 0.00000 2.62746 R49 2.04688 0.00000 0.00000 0.00000 0.00000 2.04688 R50 2.61597 0.00000 0.00000 0.00000 0.00000 2.61597 R51 2.04730 0.00000 0.00000 0.00000 0.00000 2.04730 A1 1.56332 0.00000 0.00000 0.00000 0.00000 1.56332 A2 1.86063 0.00000 0.00000 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-0.00002 0.00070 D123 -0.00873 0.00000 0.00000 -0.00001 -0.00002 -0.00875 D124 -3.13978 0.00000 0.00000 -0.00002 -0.00002 -3.13980 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000266 0.000006 NO RMS Displacement 0.000046 0.000004 NO Predicted change in Energy=-9.116359D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992907 7.927657 6.677238 2 9 0 -2.007042 10.812323 2.835614 3 9 0 2.412071 9.469489 -0.000086 4 8 0 1.072963 8.393435 4.471211 5 7 0 1.117244 11.169703 5.084465 6 7 0 2.151749 10.906494 5.914750 7 7 0 2.699684 12.550835 4.462437 8 7 0 -0.511375 7.358199 6.486231 9 7 0 3.789771 4.281834 11.978599 10 6 0 3.071519 11.759255 5.503210 11 6 0 1.464089 12.145334 4.227341 12 6 0 -0.104894 10.396153 5.145304 13 6 0 -0.064492 9.169036 4.193420 14 6 0 -1.365214 8.319451 4.372158 15 6 0 -1.373788 7.104260 3.433517 16 6 0 -1.499384 7.859305 5.800355 17 6 0 -2.209253 7.235654 8.040537 18 6 0 -0.890933 7.007124 7.765333 19 6 0 2.997861 4.744225 11.268426 20 6 0 0.109707 6.429014 8.681401 21 6 0 -0.108365 6.398492 10.064227 22 6 0 0.832858 5.843636 10.916360 23 6 0 2.017535 5.316183 10.389611 24 6 0 2.251296 5.348937 9.010523 25 6 0 1.300612 5.902624 8.167335 26 6 0 0.062456 9.652394 2.751346 27 6 0 1.187995 9.325483 1.997139 28 6 0 1.313269 9.799683 0.701563 29 6 0 0.352935 10.600236 0.105782 30 6 0 -0.775617 10.932535 0.846823 31 6 0 -0.899283 10.457730 2.141267 32 1 0 4.042595 11.816546 5.974313 33 1 0 0.794616 12.524783 3.468879 34 1 0 0.904644 7.946533 5.320412 35 1 0 -2.219823 8.957039 4.135861 36 1 0 -2.757760 7.022014 8.945755 37 1 0 -1.011543 6.825608 10.485843 38 1 0 0.658270 5.825462 11.985913 39 1 0 3.170003 4.940431 8.605413 40 1 0 1.475421 5.924308 7.098179 41 1 0 1.961318 8.705482 2.430158 42 1 0 0.485436 10.953752 -0.909456 43 1 0 -1.558956 11.555776 0.432485 44 1 0 -0.946211 11.045186 4.900662 45 1 0 -0.210339 10.061445 6.177604 46 1 0 -0.494571 6.482380 3.614561 47 1 0 -2.270355 6.502859 3.599989 48 1 0 -1.365173 7.426691 2.389950 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.904213 0.000000 3 F 8.727983 5.419682 0.000000 4 O 4.649173 4.244129 4.789947 0.000000 5 N 5.471849 3.866034 5.515430 2.843537 0.000000 6 N 5.993525 5.175470 6.092457 3.092417 1.352350 7 N 7.660595 5.274680 5.430610 4.464333 2.190562 8 N 2.553188 5.243567 7.421346 2.764443 4.375490 9 N 9.348859 12.642963 13.126261 8.980378 10.105158 10 C 7.268889 5.814167 5.997013 4.048208 2.083773 11 C 6.607239 3.970211 5.092146 3.780105 1.344179 12 C 4.096451 3.020933 5.802487 2.419220 1.447655 13 C 4.035590 2.884013 4.879460 1.404468 2.488600 14 C 2.848909 2.997886 5.891263 2.441311 3.846287 15 C 3.717695 3.808967 5.631755 2.953874 5.045662 16 C 1.733265 4.215177 7.178947 2.944298 4.279951 17 C 1.718011 6.318597 9.539301 4.985327 5.939755 18 C 2.539611 6.326719 8.790609 4.077988 5.342930 19 C 8.191614 11.531834 12.233177 7.951358 9.113993 20 C 3.986077 7.607053 9.482277 4.744735 6.035496 21 C 4.704319 8.679846 10.820075 6.054516 7.004613 22 C 6.078632 9.902087 11.610750 6.935349 7.903092 23 C 6.760623 10.171904 11.196044 6.737147 7.951024 24 C 6.292510 9.279630 9.909383 5.591314 7.112055 25 C 4.975485 7.966993 8.981349 4.462880 6.105721 26 C 5.265225 2.373891 3.622778 2.358822 2.976282 27 C 6.429400 3.622430 2.346914 2.646314 3.596907 28 C 7.599758 4.074811 1.344880 4.030574 4.596217 29 C 7.843556 3.614756 2.351560 4.944227 5.069098 30 C 6.923829 2.342253 3.608201 4.795880 4.647235 31 C 5.599961 1.354616 4.065350 3.685066 3.638091 32 H 8.069439 6.888977 6.622743 4.774486 3.125366 33 H 6.765535 3.344074 4.897417 4.260302 2.133178 34 H 4.127013 4.781725 5.735802 0.974267 3.238780 35 H 2.848839 2.275521 6.230819 3.357462 4.114821 36 H 2.453906 7.229374 10.618162 6.047874 6.865024 37 H 4.432357 8.683946 11.343101 6.555841 7.251054 38 H 6.777340 10.756423 12.649858 7.952182 8.740798 39 H 7.114972 9.724787 9.754047 5.780349 7.444107 40 H 4.914931 7.361366 7.989430 3.627606 5.630054 41 H 6.571685 4.511215 2.587077 2.247765 3.718897 42 H 8.877728 4.500889 2.596519 5.987653 6.030996 43 H 7.363179 2.555100 4.506524 5.765302 5.380709 44 H 4.130881 2.333241 6.146398 3.360547 2.075364 45 H 3.541945 3.867926 6.737306 2.709409 2.045889 46 H 4.208384 4.652175 5.516979 2.615941 5.170065 47 H 3.467217 4.384642 6.609580 3.938412 5.954741 48 H 4.613169 3.474639 4.914556 3.348246 5.237647 6 7 8 9 10 6 N 0.000000 7 N 2.261262 0.000000 8 N 4.473165 6.431960 0.000000 9 N 9.129047 11.227527 7.624303 0.000000 10 C 1.320055 1.359436 5.759579 9.917580 0.000000 11 C 2.203395 1.321513 5.649929 11.283857 2.088236 12 C 2.438223 3.602031 3.345515 9.962291 3.475018 13 C 3.300524 4.376026 2.955641 9.967402 4.273096 14 C 4.630487 5.868234 2.474339 10.036642 5.726792 15 C 5.748296 6.878738 3.182342 10.375300 6.761166 16 C 4.757017 6.436820 1.302956 8.885053 6.015901 17 C 6.083780 8.071655 2.305141 7.760263 7.401862 18 C 5.280877 7.384740 1.379645 6.862056 6.587943 19 C 8.206784 10.361156 6.482051 1.159859 9.080407 20 C 5.645539 7.873013 2.463311 5.387464 6.876387 21 C 6.530571 8.781601 3.726327 4.831203 7.723492 22 C 7.237962 9.493402 4.871027 3.508691 8.325164 23 C 7.161980 9.377468 5.079526 2.595300 8.154813 24 C 6.362402 8.529565 4.247533 3.509286 7.352972 25 C 5.553133 7.738371 2.868468 4.832039 6.673365 26 C 3.993124 4.275952 4.420631 11.308316 4.589780 27 C 4.333139 4.331951 5.187485 11.482037 4.665131 28 C 5.394942 4.861600 6.538543 12.796533 5.476055 29 C 6.088812 5.319071 7.208881 13.881565 6.153556 30 C 5.852695 5.269657 6.681962 13.747401 6.096381 31 C 4.873332 4.766706 5.351287 12.526054 5.363199 32 H 2.099296 2.151362 6.393556 9.637804 1.080837 33 H 3.231555 2.148748 6.124019 12.220167 3.147828 34 H 3.266478 5.015764 1.926234 8.129295 4.389261 35 H 5.106414 6.101113 3.316523 10.930751 6.141691 36 H 6.955534 8.969487 3.347914 7.718607 8.262752 37 H 6.896009 9.101256 4.065800 5.634867 8.114118 38 H 8.056450 10.295664 5.827852 3.491295 9.113677 39 H 6.623474 8.677770 4.887645 3.492313 7.491977 40 H 5.165278 7.235801 2.525447 5.645568 6.256042 41 H 4.125906 4.411585 4.937723 10.681041 4.472329 42 H 7.024857 6.025845 8.283587 14.884055 6.961246 43 H 6.651776 5.946989 7.440760 14.657144 6.869859 44 H 3.262662 3.968825 4.036952 10.875185 4.124938 45 H 2.522431 4.196080 2.737410 9.113525 3.756056 46 H 5.645056 6.910015 3.002304 9.651690 6.642997 47 H 6.656209 7.875476 3.486547 10.576351 7.732243 48 H 6.074700 6.861131 4.184875 11.331627 6.938857 11 12 13 14 15 11 C 0.000000 12 C 2.522697 0.000000 13 C 3.346051 1.553554 0.000000 14 C 4.760600 2.549285 1.563848 0.000000 15 C 5.839189 3.921334 2.560275 1.535515 0.000000 16 C 5.443031 2.968044 2.521220 1.506480 2.487526 17 C 7.220725 4.774877 4.810226 3.917145 4.684004 18 C 6.668187 4.355218 4.256223 3.668894 4.359726 19 C 10.329847 8.891794 8.888907 8.909387 9.277223 20 C 7.372199 5.318667 5.261182 4.931402 5.495180 21 C 8.340746 6.338541 6.491858 6.137541 6.787173 22 C 9.211559 7.410119 7.553902 7.334014 7.902619 23 C 9.215051 7.603522 7.587627 7.528104 7.942640 24 C 8.348026 6.779818 6.569666 6.589198 6.879345 25 C 7.383881 5.594633 5.322120 5.229824 5.568247 26 C 3.218367 2.512413 1.526214 2.538112 3.003522 27 C 3.605772 3.567750 2.533150 3.629282 3.682356 28 C 4.237445 4.702531 3.806443 4.778977 4.684992 29 C 4.539740 5.064390 4.351019 5.133808 5.126133 30 C 4.232620 4.383437 3.849070 4.427620 4.658807 31 C 3.575646 3.107907 2.562995 3.125093 3.625028 32 H 3.131886 4.461664 5.200870 6.636338 7.615674 33 H 1.080481 2.854923 3.538935 4.813065 5.838261 34 H 4.374667 2.655272 1.924539 2.488074 3.075881 35 H 4.872864 2.750081 2.166497 1.092113 2.154496 36 H 8.144682 5.732882 5.869249 4.953819 5.683917 37 H 8.578875 6.487847 6.781088 6.303476 7.067119 38 H 10.039201 8.262419 8.510277 8.263398 8.883021 39 H 8.601644 7.243080 6.914386 7.064448 7.216418 40 H 6.851496 5.129182 4.619223 4.608374 4.789575 41 H 3.912760 3.807837 2.725414 3.871202 3.833220 42 H 5.363238 6.108971 5.433873 6.185458 6.093990 43 H 4.887465 5.066526 4.698360 5.102191 5.371822 44 H 2.733721 1.090371 2.190333 2.807938 4.226847 45 H 3.309052 1.090316 2.180516 2.761869 4.198639 46 H 6.023363 4.220502 2.781757 2.169516 1.092032 47 H 6.795379 4.715396 3.510911 2.171527 1.092350 48 H 5.800544 4.242403 2.824897 2.173975 1.092277 16 17 18 19 20 16 C 0.000000 17 C 2.431310 0.000000 18 C 2.226559 1.365991 0.000000 19 C 7.734904 6.613662 5.702201 0.000000 20 C 3.596573 2.537509 1.474677 4.227605 0.000000 21 C 4.716939 3.034781 2.503550 3.719588 1.400248 22 C 5.972921 4.411634 3.775464 2.453547 2.420879 23 C 6.316443 5.202716 4.266767 1.435441 2.792164 24 C 5.538477 4.939340 3.764796 2.453806 2.421011 25 C 4.155860 3.756621 2.486845 3.720122 1.399859 26 C 3.866648 6.243143 5.748606 10.259015 6.749664 27 C 4.882226 7.240948 6.555058 10.498586 7.364211 28 C 6.137895 8.534808 7.909092 11.834445 8.745729 29 C 6.585738 8.991416 8.551397 12.879950 9.539366 30 C 5.874186 8.214119 7.955371 12.694256 9.079984 31 C 4.527787 6.848298 6.598248 11.451502 7.747385 32 H 6.812015 8.021189 7.118848 8.895888 7.198711 33 H 5.697797 7.609084 7.193410 11.234958 8.049713 34 H 2.453019 4.195329 3.175567 7.072143 3.772405 35 H 2.120045 4.267291 4.329109 9.790072 5.699084 36 H 3.489715 1.079779 2.208769 6.611376 2.940051 37 H 4.822895 2.753574 2.729226 4.584748 2.161134 38 H 6.859528 5.077138 4.648618 2.675359 3.403674 39 H 6.179915 5.875673 4.633374 2.675774 3.403978 40 H 3.778628 4.022995 2.686488 4.593623 2.150929 41 H 4.904152 7.143557 6.283618 9.740686 6.905709 42 H 7.650926 10.059223 9.629238 13.898608 10.611266 43 H 6.517781 8.773186 8.654892 13.586001 9.854580 44 H 3.356380 5.095746 4.951297 9.788066 6.059538 45 H 2.579414 3.930811 3.508985 8.030059 4.423346 46 H 2.771871 4.805915 4.202543 8.590687 5.103026 47 H 2.697398 4.501021 4.416693 9.468465 5.611675 48 H 3.440353 5.716476 5.412549 10.249831 6.538577 21 22 23 24 25 21 C 0.000000 22 C 1.385603 0.000000 23 C 2.407638 1.399690 0.000000 24 C 2.789241 2.426708 1.399143 0.000000 25 C 2.414395 2.789159 2.407571 1.386122 0.000000 26 C 8.005954 9.042545 8.998231 7.904939 6.702742 27 C 8.679040 9.581330 9.337891 8.132102 7.056909 28 C 10.062237 10.964633 10.698412 9.472478 8.421697 29 C 10.818414 11.820498 11.681149 10.510677 9.378395 30 C 10.293848 11.396475 11.419715 10.343344 9.121438 31 C 8.937352 10.064414 10.147833 9.122094 7.867784 32 H 7.956958 8.390584 8.114829 7.365955 6.877666 33 H 9.046846 10.005206 10.067570 9.182837 8.135386 34 H 5.091797 5.978458 5.818422 4.709341 3.526943 35 H 6.793375 8.061470 8.385727 7.534696 6.162443 36 H 2.942627 4.261970 5.272383 5.281480 4.281280 37 H 1.084398 2.133408 3.385696 3.873403 3.401976 38 H 2.146851 1.083861 2.157579 3.408483 3.872995 39 H 3.873213 3.408593 2.157020 1.083980 2.147638 40 H 3.395684 3.872712 3.390756 2.142450 1.083569 41 H 8.239224 9.026584 8.651208 7.392678 6.419326 42 H 11.896416 12.887355 12.720001 11.529883 10.419527 43 H 11.021445 12.176245 12.282840 11.252804 9.998158 44 H 6.996868 8.149222 8.469582 7.717659 6.493482 45 H 5.341673 6.429151 6.724726 6.024352 4.851577 46 H 6.461764 7.448915 7.319289 6.159617 4.928139 47 H 6.816999 7.974572 8.117460 7.144980 5.828614 48 H 7.844189 8.946344 8.938206 7.824826 6.542735 26 27 28 29 30 26 C 0.000000 27 C 1.393749 0.000000 28 C 2.405792 1.385307 0.000000 29 C 2.825206 2.428899 1.384949 0.000000 30 C 2.443017 2.785968 2.380735 1.390394 0.000000 31 C 1.394885 2.378967 2.720507 2.394067 1.384311 32 H 5.559908 5.492910 6.270474 7.037944 7.091389 33 H 3.049841 3.543485 3.918317 3.899921 3.446167 34 H 3.196771 3.609146 4.993486 5.876980 5.634934 35 H 2.758478 4.040186 4.998719 5.055761 4.099522 36 H 7.296796 8.316142 9.604969 10.031213 9.209439 37 H 8.304616 9.118412 10.487231 11.129029 10.480135 38 H 10.013872 10.597470 11.981653 12.807389 12.337648 39 H 8.132008 8.174737 9.462062 10.593063 10.567353 40 H 5.898310 6.137688 7.480743 8.486336 8.320394 41 H 2.146039 1.081636 2.145992 3.402898 3.867496 42 H 3.908186 3.404871 2.147689 1.083161 2.162226 43 H 3.410125 3.868861 3.377269 2.162202 1.083386 44 H 2.752606 3.992826 4.928383 4.987648 4.058991 45 H 3.461355 4.469146 5.690072 6.121649 5.430981 46 H 3.332328 3.678358 4.770571 5.475997 5.248165 47 H 4.010209 4.743049 5.666770 5.989961 5.425513 48 H 2.668798 3.205990 3.956739 4.270913 3.875532 31 32 33 34 35 31 C 0.000000 32 H 6.400062 0.000000 33 H 2.984051 4.162711 0.000000 34 H 4.434775 5.025070 4.939701 0.000000 35 H 2.823881 7.125628 4.718104 3.490928 0.000000 36 H 7.845964 8.835261 8.537916 5.235557 5.212368 37 H 9.101476 8.414730 9.218492 5.622271 6.806263 38 H 10.990948 9.137072 10.836944 6.999182 8.928242 39 H 9.422572 7.413843 9.463024 4.995971 8.072190 40 H 7.124754 6.524717 7.563172 2.752387 5.623844 41 H 3.367027 5.154752 4.126402 3.169564 4.522681 42 H 3.386797 7.796414 4.661926 6.930394 6.063045 43 H 2.135605 7.883986 3.962066 6.556508 4.572217 44 H 2.821626 5.160999 2.696235 3.633663 2.562688 45 H 4.113843 4.605340 3.796729 2.539846 3.070253 46 H 4.258849 7.389698 6.180118 2.647919 3.061403 47 H 4.432687 8.586387 6.758314 3.889045 2.512511 48 H 3.076701 7.833418 5.640861 3.742982 2.473984 36 37 38 39 40 36 H 0.000000 37 H 2.336604 0.000000 38 H 4.726897 2.457393 0.000000 39 H 6.291836 4.957342 4.303471 0.000000 40 H 4.747454 4.298093 4.956556 2.472119 0.000000 41 H 8.219293 8.790103 10.065034 7.332824 5.455405 42 H 11.095138 12.212099 13.878753 11.571502 9.507765 43 H 9.719460 11.124036 13.085652 11.529206 9.238634 44 H 5.985851 7.000240 8.945427 8.242356 6.075918 45 H 4.836338 5.447339 7.241167 6.598921 4.561266 46 H 5.816774 6.899245 8.475855 6.380855 4.040781 47 H 5.392987 7.007408 8.908392 7.555987 5.157800 48 H 6.714287 8.125875 9.936839 8.085870 5.700312 41 42 43 44 45 41 H 0.000000 42 H 4.287886 0.000000 43 H 4.950475 2.518487 0.000000 44 H 4.475638 5.984601 4.538807 0.000000 45 H 4.538511 7.176819 6.087543 1.771957 0.000000 46 H 3.518009 6.435862 6.082587 4.762062 4.411313 47 H 4.911936 6.909409 6.005925 4.906919 4.852969 48 H 3.564051 5.172135 4.573681 4.424106 4.756248 46 47 48 46 H 0.000000 47 H 1.775962 0.000000 48 H 1.774639 1.771163 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2319117 0.0729733 0.0655469 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.4758339390 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4333778771 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-13308.chk" B after Tr= 0.000024 0.000002 -0.000006 Rot= 1.000000 0.000000 0.000001 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 7.99D-15 for 3672. Iteration 1 A*A^-1 deviation from orthogonality is 2.07D-15 for 3672 3572. Iteration 1 A^-1*A deviation from unit magnitude is 7.99D-15 for 3672. Iteration 1 A^-1*A deviation from orthogonality is 1.92D-15 for 3660 3472. Error on total polarization charges = 0.01037 SCF Done: E(RwB97XD) = -1794.99735037 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 0.000001460 0.000002058 0.000001163 2 9 -0.000000276 0.000001091 0.000002356 3 9 0.000000202 -0.000002547 -0.000002825 4 8 0.000002029 0.000000086 -0.000003214 5 7 0.000000741 -0.000002515 -0.000003322 6 7 0.000006986 0.000000076 0.000001048 7 7 0.000000933 -0.000002697 -0.000002361 8 7 -0.000004482 0.000004530 -0.000004922 9 7 -0.000000253 -0.000002083 -0.000003189 10 6 0.000004884 -0.000001873 0.000004817 11 6 -0.000004025 0.000001406 -0.000001902 12 6 -0.000006183 0.000001459 -0.000001148 13 6 -0.000003006 -0.000002191 0.000003048 14 6 0.000002536 0.000004431 0.000000875 15 6 -0.000004111 0.000000945 0.000000177 16 6 0.000001810 -0.000001014 0.000003834 17 6 -0.000001070 0.000000810 0.000002009 18 6 0.000001299 -0.000000762 0.000001027 19 6 -0.000001596 -0.000002837 -0.000002144 20 6 -0.000001402 -0.000001352 -0.000000010 21 6 0.000001433 -0.000001582 0.000000184 22 6 -0.000001123 -0.000001558 -0.000002446 23 6 0.000000842 -0.000001824 0.000000493 24 6 -0.000002061 -0.000000672 -0.000001583 25 6 0.000001893 -0.000000780 -0.000000629 26 6 -0.000002148 0.000000879 -0.000000757 27 6 -0.000001222 -0.000001434 0.000000261 28 6 -0.000002262 0.000003761 0.000001898 29 6 -0.000000474 -0.000000247 -0.000000571 30 6 -0.000000785 0.000001091 0.000001110 31 6 0.000003293 0.000000798 -0.000000891 32 1 0.000002358 -0.000002889 -0.000001418 33 1 0.000004100 -0.000001196 0.000001885 34 1 0.000000242 -0.000001140 0.000001709 35 1 0.000000569 0.000002085 0.000000843 36 1 -0.000000248 0.000002277 0.000000643 37 1 0.000001435 0.000000607 0.000000911 38 1 0.000001247 -0.000000522 0.000000000 39 1 -0.000000181 -0.000002529 -0.000001703 40 1 -0.000000510 -0.000002044 -0.000000045 41 1 -0.000001846 0.000000010 -0.000000135 42 1 -0.000001087 0.000001111 0.000000433 43 1 -0.000000327 0.000002389 0.000001819 44 1 0.000001964 0.000000430 0.000002185 45 1 0.000002424 0.000001496 -0.000000383 46 1 -0.000001668 0.000001281 0.000000417 47 1 -0.000001156 0.000002296 -0.000000018 48 1 -0.000001181 0.000000884 0.000000472 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006986 RMS 0.000002091 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000006312 RMS 0.000001090 Search for a local minimum. Step number 253 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 DE= 7.37D-10 DEPred=-9.12D-11 R=-8.09D+00 Trust test=-8.09D+00 RLast= 3.84D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 0 0 -1 ITU= 0 0 -1 -1 -1 0 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 ITU= -1 0 0 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 ITU= 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 0 ITU= -1 0 0 -1 -1 0 0 0 -1 0 0 0 -1 0 0 -1 0 0 -1 0 Eigenvalues --- 0.00162 0.00242 0.00291 0.00400 0.00461 Eigenvalues --- 0.00574 0.00782 0.00800 0.00930 0.01111 Eigenvalues --- 0.01288 0.01549 0.01608 0.01689 0.01828 Eigenvalues --- 0.01840 0.01860 0.01988 0.02002 0.02071 Eigenvalues --- 0.02105 0.02204 0.02247 0.02275 0.02313 Eigenvalues --- 0.02352 0.02452 0.02600 0.02754 0.02928 Eigenvalues --- 0.03063 0.03396 0.03653 0.03674 0.04113 Eigenvalues --- 0.04457 0.04658 0.04727 0.05002 0.05112 Eigenvalues --- 0.05218 0.05403 0.05550 0.06633 0.06803 Eigenvalues --- 0.07181 0.07583 0.07782 0.08236 0.09866 Eigenvalues --- 0.10464 0.11470 0.12263 0.12901 0.13035 Eigenvalues --- 0.13624 0.13757 0.14053 0.14469 0.14766 Eigenvalues --- 0.15254 0.15458 0.15635 0.15869 0.16089 Eigenvalues --- 0.16276 0.16569 0.16978 0.17728 0.19233 Eigenvalues --- 0.20117 0.20512 0.20796 0.21041 0.21334 Eigenvalues --- 0.21605 0.21757 0.22015 0.22182 0.22567 Eigenvalues --- 0.23346 0.24058 0.24694 0.25198 0.25964 Eigenvalues --- 0.26454 0.26977 0.27689 0.28606 0.29321 Eigenvalues --- 0.30154 0.30281 0.31436 0.31814 0.32277 Eigenvalues --- 0.32597 0.33650 0.33833 0.34296 0.34383 Eigenvalues --- 0.34924 0.34976 0.35185 0.35363 0.35491 Eigenvalues --- 0.35535 0.35605 0.35688 0.35975 0.36190 Eigenvalues --- 0.36553 0.36655 0.37076 0.37674 0.38465 Eigenvalues --- 0.38665 0.39925 0.40265 0.41169 0.42335 Eigenvalues --- 0.42845 0.43876 0.44837 0.46052 0.46440 Eigenvalues --- 0.46638 0.47721 0.48129 0.49293 0.50678 Eigenvalues --- 0.51349 0.51598 0.52664 0.52918 0.56458 Eigenvalues --- 0.60963 0.63308 1.24715 En-DIIS/RFO-DIIS IScMMF= 0 using points: 253 252 251 250 249 RFO step: Lambda=-6.18902696D-10. DidBck=T Rises=F RFO-DIIS coefs: 0.01144 0.07036 0.64238 0.06602 0.20979 Iteration 1 RMS(Cart)= 0.00004301 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27540 0.00000 0.00000 0.00000 0.00000 3.27539 R2 3.24657 0.00000 0.00000 0.00000 0.00000 3.24657 R3 2.55985 0.00000 0.00000 0.00000 0.00000 2.55986 R4 2.54146 0.00000 0.00001 0.00000 0.00001 2.54146 R5 2.65406 0.00000 0.00000 0.00000 0.00001 2.65407 R6 1.84110 0.00000 0.00000 0.00000 0.00000 1.84110 R7 2.55557 0.00001 0.00001 0.00000 0.00001 2.55559 R8 2.54013 0.00000 0.00000 0.00000 0.00000 2.54013 R9 2.73567 0.00000 0.00001 0.00000 0.00001 2.73568 R10 2.49454 0.00000 0.00000 0.00000 0.00000 2.49454 R11 2.56896 0.00000 0.00001 0.00000 0.00001 2.56897 R12 2.49730 0.00000 0.00000 0.00000 0.00000 2.49730 R13 2.46223 -0.00001 -0.00001 0.00000 -0.00001 2.46222 R14 2.60715 0.00000 0.00001 0.00000 0.00000 2.60716 R15 2.19182 0.00000 0.00000 0.00000 0.00000 2.19182 R16 2.04249 0.00000 0.00000 0.00000 0.00000 2.04249 R17 2.04181 0.00000 -0.00001 0.00000 -0.00001 2.04181 R18 2.93579 0.00000 0.00000 0.00000 0.00000 2.93579 R19 2.06050 0.00000 0.00000 0.00000 0.00000 2.06050 R20 2.06040 0.00000 0.00000 0.00000 0.00000 2.06040 R21 2.95525 0.00000 -0.00002 0.00000 -0.00002 2.95522 R22 2.88413 0.00000 0.00001 0.00000 0.00000 2.88413 R23 2.90170 0.00000 0.00000 0.00000 0.00000 2.90171 R24 2.84684 0.00000 0.00000 0.00000 0.00000 2.84683 R25 2.06379 0.00000 0.00000 0.00000 0.00000 2.06379 R26 2.06364 0.00000 0.00000 0.00000 0.00000 2.06364 R27 2.06424 0.00000 0.00000 0.00000 0.00000 2.06424 R28 2.06411 0.00000 0.00000 0.00000 0.00000 2.06410 R29 2.58135 0.00000 0.00000 0.00000 0.00000 2.58135 R30 2.04049 0.00000 0.00000 0.00000 0.00000 2.04049 R31 2.78674 0.00000 0.00000 0.00000 0.00000 2.78674 R32 2.71259 0.00000 -0.00001 0.00000 -0.00001 2.71258 R33 2.64609 0.00000 0.00000 0.00000 0.00000 2.64609 R34 2.64535 0.00000 0.00000 0.00000 0.00000 2.64535 R35 2.61841 0.00000 0.00000 0.00000 0.00000 2.61841 R36 2.04922 0.00000 0.00000 0.00000 0.00000 2.04922 R37 2.64503 0.00000 0.00000 0.00000 0.00000 2.64503 R38 2.04820 0.00000 0.00000 0.00000 0.00000 2.04820 R39 2.64400 0.00000 0.00000 0.00000 0.00000 2.64400 R40 2.61939 0.00000 0.00000 0.00000 0.00000 2.61939 R41 2.04843 0.00000 0.00000 0.00000 0.00000 2.04843 R42 2.04765 0.00000 0.00000 0.00000 0.00000 2.04765 R43 2.63380 0.00000 0.00000 0.00000 0.00000 2.63380 R44 2.63595 0.00000 -0.00001 0.00000 -0.00001 2.63594 R45 2.61785 0.00000 0.00000 0.00000 0.00000 2.61785 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61717 0.00000 0.00000 0.00000 0.00000 2.61717 R48 2.62746 0.00000 0.00000 0.00000 0.00000 2.62746 R49 2.04688 0.00000 0.00000 0.00000 0.00000 2.04688 R50 2.61597 0.00000 0.00000 0.00000 0.00000 2.61597 R51 2.04730 0.00000 0.00000 0.00000 0.00000 2.04730 A1 1.56332 0.00000 0.00000 0.00000 0.00000 1.56332 A2 1.86063 0.00000 0.00000 0.00000 0.00000 1.86064 A3 1.91280 0.00000 0.00000 0.00000 0.00000 1.91280 A4 2.11297 0.00000 0.00001 0.00000 0.00001 2.11298 A5 2.25554 0.00000 -0.00001 0.00000 -0.00001 2.25553 A6 1.78837 0.00000 0.00000 0.00000 0.00000 1.78837 A7 1.78571 0.00000 0.00000 0.00000 0.00000 1.78572 A8 1.95766 0.00000 0.00000 0.00000 0.00000 1.95767 A9 2.00894 0.00000 0.00000 0.00000 0.00000 2.00894 A10 2.12276 0.00000 0.00000 0.00000 0.00000 2.12277 A11 2.15146 0.00000 0.00000 0.00000 0.00000 2.15146 A12 1.92894 0.00000 0.00000 0.00000 0.00000 1.92894 A13 2.14436 0.00000 0.00001 0.00000 0.00001 2.14437 A14 2.20986 0.00000 -0.00001 0.00000 -0.00001 2.20985 A15 1.95451 0.00000 -0.00001 0.00000 -0.00001 1.95449 A16 1.90064 0.00000 0.00001 0.00000 0.00001 1.90065 A17 1.86029 0.00000 -0.00001 0.00000 -0.00002 1.86028 A18 1.93132 0.00000 0.00002 0.00000 0.00002 1.93134 A19 1.91787 0.00000 0.00000 0.00000 0.00000 1.91787 A20 1.89709 0.00000 0.00000 0.00000 0.00000 1.89709 A21 1.91354 0.00000 0.00000 0.00000 0.00000 1.91354 A22 1.92943 0.00000 0.00002 0.00000 0.00002 1.92945 A23 1.86964 0.00000 -0.00001 0.00000 -0.00001 1.86964 A24 1.91501 0.00000 0.00000 0.00000 0.00000 1.91501 A25 1.90810 0.00000 0.00000 0.00000 0.00000 1.90809 A26 1.92755 0.00000 -0.00001 0.00000 -0.00001 1.92754 A27 1.94412 0.00000 0.00000 0.00000 0.00000 1.94412 A28 1.92663 0.00000 0.00000 0.00000 0.00000 1.92663 A29 1.88491 0.00000 -0.00001 0.00000 -0.00001 1.88490 A30 1.91484 0.00000 -0.00001 0.00000 -0.00001 1.91484 A31 1.90222 0.00000 0.00000 0.00000 0.00000 1.90223 A32 1.88994 0.00000 0.00001 0.00000 0.00001 1.88994 A33 1.92286 0.00000 -0.00001 0.00000 -0.00001 1.92285 A34 1.92530 0.00000 0.00001 0.00000 0.00001 1.92531 A35 1.92876 0.00000 0.00001 0.00000 0.00001 1.92877 A36 1.89866 0.00000 0.00000 0.00000 0.00000 1.89867 A37 1.89668 0.00000 -0.00001 0.00000 -0.00001 1.89667 A38 1.89083 0.00000 0.00000 0.00000 0.00000 1.89083 A39 1.98477 0.00000 0.00000 0.00000 0.00000 1.98477 A40 2.14638 0.00000 0.00001 0.00000 0.00001 2.14639 A41 2.15194 0.00000 -0.00001 0.00000 -0.00001 2.15193 A42 1.92595 0.00000 0.00000 0.00000 0.00000 1.92595 A43 2.10974 0.00000 -0.00001 0.00000 -0.00001 2.10974 A44 2.24727 0.00000 0.00001 0.00000 0.00001 2.24728 A45 1.99295 0.00000 0.00000 0.00000 0.00000 1.99295 A46 2.08175 0.00000 0.00000 0.00000 0.00000 2.08175 A47 2.20844 0.00000 0.00000 0.00000 0.00000 2.20844 A48 2.11337 0.00000 0.00000 0.00000 0.00000 2.11336 A49 2.09042 0.00000 0.00001 0.00000 0.00001 2.09043 A50 2.07939 0.00000 0.00000 0.00000 0.00000 2.07939 A51 2.10630 0.00000 0.00000 0.00000 0.00000 2.10630 A52 2.10028 0.00000 0.00000 0.00000 0.00000 2.10029 A53 2.07645 0.00000 -0.00001 0.00000 -0.00001 2.07645 A54 2.08794 0.00000 0.00000 0.00000 0.00000 2.08794 A55 2.09921 0.00000 0.00000 0.00000 0.00000 2.09921 A56 2.09599 0.00000 0.00000 0.00000 0.00000 2.09599 A57 2.09184 0.00000 0.00001 0.00000 0.00001 2.09185 A58 2.09287 0.00000 -0.00001 0.00000 -0.00001 2.09286 A59 2.09847 0.00000 0.00000 0.00000 0.00000 2.09847 A60 2.08788 0.00000 0.00000 0.00000 0.00000 2.08788 A61 2.09572 0.00000 0.00000 0.00000 0.00000 2.09572 A62 2.09958 0.00000 0.00000 0.00000 0.00000 2.09958 A63 2.10633 0.00000 0.00000 0.00000 0.00000 2.10633 A64 2.08525 0.00000 0.00001 0.00000 0.00001 2.08526 A65 2.09158 0.00000 -0.00001 0.00000 -0.00001 2.09158 A66 2.09924 0.00000 0.00000 0.00000 0.00000 2.09924 A67 2.13976 0.00000 0.00000 0.00000 0.00000 2.13976 A68 2.04377 0.00000 0.00000 0.00000 0.00000 2.04377 A69 2.09304 0.00000 0.00000 0.00000 0.00000 2.09303 A70 2.08884 0.00000 -0.00001 0.00000 -0.00001 2.08884 A71 2.10130 0.00000 0.00001 0.00000 0.00001 2.10130 A72 2.06891 0.00000 0.00000 0.00000 0.00000 2.06891 A73 2.07604 0.00000 0.00000 0.00000 0.00000 2.07603 A74 2.13824 0.00000 0.00000 0.00000 0.00000 2.13824 A75 2.06201 0.00000 0.00000 0.00000 0.00000 2.06201 A76 2.10254 0.00000 0.00000 0.00000 0.00000 2.10255 A77 2.11863 0.00000 0.00000 0.00000 0.00000 2.11863 A78 2.08164 0.00000 0.00000 0.00000 0.00000 2.08163 A79 2.11827 0.00000 0.00001 0.00000 0.00001 2.11828 A80 2.08328 0.00000 0.00000 0.00000 0.00000 2.08327 A81 2.08377 0.00000 -0.00001 0.00000 -0.00001 2.08377 A82 2.05169 0.00000 0.00000 0.00000 0.00000 2.05169 A83 2.14767 0.00000 0.00001 0.00000 0.00001 2.14768 A84 3.14148 0.00000 0.00002 0.00000 0.00002 3.14150 A85 3.14191 0.00000 -0.00002 0.00000 -0.00002 3.14190 D1 0.00026 0.00000 -0.00001 0.00000 -0.00001 0.00026 D2 3.12763 0.00000 -0.00001 0.00000 -0.00001 3.12762 D3 0.00807 0.00000 0.00000 0.00000 0.00000 0.00807 D4 -3.11308 0.00000 -0.00001 0.00000 -0.00001 -3.11309 D5 1.26434 0.00000 0.00001 0.00000 0.00000 1.26435 D6 -0.84909 0.00000 0.00000 0.00000 -0.00001 -0.84909 D7 -2.95012 0.00000 0.00000 0.00000 0.00000 -2.95012 D8 0.00509 0.00000 -0.00001 0.00000 0.00000 0.00508 D9 3.08663 0.00000 0.00003 0.00000 0.00003 3.08667 D10 -0.00610 0.00000 0.00001 0.00000 0.00001 -0.00609 D11 -3.14015 0.00000 -0.00001 0.00000 -0.00001 -3.14016 D12 -3.08128 0.00000 -0.00003 0.00000 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3.07476 0.00000 0.00002 0.00000 0.00002 3.07478 D32 -1.09211 0.00000 0.00001 0.00000 0.00001 -1.09210 D33 3.07673 0.00000 0.00001 0.00000 0.00001 3.07674 D34 -1.08434 0.00000 0.00003 0.00000 0.00003 -1.08430 D35 1.03198 0.00000 0.00002 0.00000 0.00002 1.03200 D36 -1.11131 0.00000 0.00002 0.00000 0.00003 -1.11129 D37 1.01080 0.00000 0.00004 0.00000 0.00005 1.01085 D38 3.12712 0.00000 0.00003 0.00000 0.00004 3.12716 D39 -1.04232 0.00000 0.00002 0.00000 0.00002 -1.04229 D40 1.08948 0.00000 0.00002 0.00000 0.00002 1.08950 D41 -3.13059 0.00000 0.00002 0.00000 0.00002 -3.13057 D42 3.12831 0.00000 0.00001 0.00000 0.00001 3.12832 D43 -1.02308 0.00000 0.00001 0.00000 0.00000 -1.02308 D44 1.04004 0.00000 0.00001 0.00000 0.00001 1.04005 D45 1.02373 0.00000 0.00002 0.00000 0.00002 1.02375 D46 -3.12766 0.00000 0.00001 0.00000 0.00001 -3.12764 D47 -1.06454 0.00000 0.00002 0.00000 0.00002 -1.06452 D48 -0.02883 0.00000 0.00003 0.00000 0.00003 -0.02880 D49 -3.13854 0.00000 0.00004 0.00000 0.00004 -3.13850 D50 2.04342 0.00000 0.00002 0.00000 0.00002 2.04344 D51 -1.06629 0.00000 0.00003 0.00000 0.00003 -1.06626 D52 -2.13106 0.00000 0.00002 0.00000 0.00002 -2.13105 D53 1.04241 0.00000 0.00003 0.00000 0.00003 1.04244 D54 1.00696 0.00000 0.00007 0.00000 0.00007 1.00704 D55 3.10343 0.00000 0.00008 0.00000 0.00007 3.10351 D56 -1.08925 0.00000 0.00009 0.00000 0.00008 -1.08917 D57 -1.13163 0.00000 0.00007 0.00000 0.00007 -1.13155 D58 0.96484 0.00000 0.00007 0.00000 0.00007 0.96492 D59 3.05534 0.00000 0.00009 0.00000 0.00009 3.05543 D60 3.08493 0.00000 0.00007 0.00000 0.00007 3.08500 D61 -1.10178 0.00000 0.00007 0.00000 0.00007 -1.10171 D62 0.98872 0.00000 0.00008 0.00000 0.00008 0.98880 D63 2.36970 0.00000 -0.00002 0.00000 -0.00003 2.36967 D64 -0.78748 0.00000 -0.00002 -0.00001 -0.00003 -0.78751 D65 -1.76455 0.00000 -0.00002 0.00000 -0.00003 -1.76458 D66 1.36146 0.00000 -0.00002 -0.00001 -0.00003 1.36143 D67 0.30966 0.00000 -0.00002 0.00000 -0.00002 0.30964 D68 -2.84751 0.00000 -0.00002 -0.00001 -0.00002 -2.84754 D69 -0.01466 0.00000 0.00001 0.00000 0.00000 -0.01466 D70 3.13765 0.00000 -0.00001 0.00000 -0.00001 3.13764 D71 3.10443 0.00000 0.00002 0.00000 0.00002 3.10444 D72 -0.02645 0.00000 0.00000 0.00000 0.00000 -0.02644 D73 2.83198 0.00000 -0.00003 0.00001 -0.00002 2.83196 D74 -0.30742 0.00000 0.00000 0.00001 0.00001 -0.30742 D75 -0.32082 0.00000 -0.00001 0.00000 0.00000 -0.32083 D76 2.82296 0.00000 0.00002 0.00000 0.00002 2.82298 D77 3.13256 0.00000 0.00003 0.00000 0.00003 3.13259 D78 -0.02755 0.00000 0.00001 0.00000 0.00001 -0.02754 D79 -0.01121 0.00000 0.00000 0.00000 0.00000 -0.01121 D80 3.11187 0.00000 -0.00002 0.00000 -0.00002 3.11185 D81 -3.13620 0.00000 -0.00003 0.00000 -0.00003 -3.13623 D82 -0.00111 0.00000 -0.00004 0.00000 -0.00003 -0.00115 D83 0.00754 0.00000 0.00000 0.00000 0.00000 0.00754 D84 -3.14056 0.00000 -0.00001 0.00000 -0.00001 -3.14057 D85 0.00727 0.00000 0.00001 0.00000 0.00000 0.00728 D86 3.13923 0.00000 -0.00002 0.00000 -0.00002 3.13921 D87 -3.11605 0.00000 0.00003 0.00000 0.00002 -3.11603 D88 0.01590 0.00000 0.00000 0.00000 0.00000 0.01590 D89 3.13799 0.00000 -0.00002 0.00000 -0.00002 3.13797 D90 0.00041 0.00000 -0.00001 0.00000 -0.00001 0.00040 D91 0.00602 0.00000 0.00001 -0.00001 0.00000 0.00603 D92 -3.13156 0.00000 0.00002 0.00000 0.00002 -3.13155 D93 3.14158 0.00000 0.00001 0.00001 0.00002 -3.14158 D94 0.00316 0.00000 0.00001 0.00000 0.00001 0.00317 D95 -0.00402 0.00000 0.00000 0.00000 0.00001 -0.00401 D96 3.14074 0.00000 0.00000 0.00000 0.00000 3.14074 D97 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00002 D98 -3.13508 0.00000 0.00001 0.00000 0.00001 -3.13508 D99 3.13840 0.00000 0.00001 0.00000 0.00001 3.13841 D100 0.00333 0.00000 0.00001 0.00000 0.00001 0.00335 D101 -3.10967 0.00000 0.00002 0.00000 0.00002 -3.10965 D102 0.02719 0.00000 0.00001 0.00000 0.00001 0.02720 D103 0.00175 0.00000 0.00001 0.00000 0.00001 0.00176 D104 3.13861 0.00000 0.00000 0.00000 0.00000 3.13861 D105 -0.02212 0.00000 -0.00003 0.00000 -0.00003 -0.02215 D106 3.10874 0.00000 -0.00003 0.00000 -0.00002 3.10872 D107 -3.13278 0.00000 -0.00001 0.00000 -0.00002 -3.13280 D108 -0.00192 0.00000 -0.00001 0.00000 -0.00002 -0.00194 D109 3.13914 0.00000 0.00003 0.00000 0.00003 3.13917 D110 -0.00043 0.00000 0.00000 0.00000 0.00000 -0.00043 D111 0.00232 0.00000 0.00004 0.00000 0.00004 0.00236 D112 -3.13726 0.00000 0.00001 0.00000 0.00001 -3.13725 D113 -3.14040 0.00000 -0.00003 0.00000 -0.00003 -3.14043 D114 0.00066 0.00000 -0.00003 0.00000 -0.00004 0.00062 D115 -0.00083 0.00000 0.00000 0.00000 0.00000 -0.00083 D116 3.14022 0.00000 0.00000 0.00000 -0.00001 3.14022 D117 0.00069 0.00000 -0.00001 0.00000 0.00000 0.00069 D118 3.14117 0.00000 -0.00001 0.00000 -0.00001 3.14116 D119 -3.14035 0.00000 0.00000 0.00000 0.00000 -3.14035 D120 0.00012 0.00000 0.00000 0.00000 0.00000 0.00012 D121 3.13175 0.00000 0.00001 0.00000 0.00001 3.13176 D122 0.00070 0.00000 0.00001 0.00000 0.00001 0.00071 D123 -0.00875 0.00000 0.00002 0.00000 0.00002 -0.00873 D124 -3.13980 0.00000 0.00002 0.00000 0.00002 -3.13978 Item Value Threshold Converged? Maximum Force 0.000006 0.000002 NO RMS Force 0.000001 0.000001 NO Maximum Displacement 0.000227 0.000006 NO RMS Displacement 0.000043 0.000004 NO Predicted change in Energy=-9.392452D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992903 7.927697 6.677247 2 9 0 -2.007026 10.812332 2.835649 3 9 0 2.412036 9.469445 -0.000106 4 8 0 1.072981 8.393437 4.471215 5 7 0 1.117248 11.169698 5.084443 6 7 0 2.151754 10.906553 5.914757 7 7 0 2.699658 12.550846 4.462380 8 7 0 -0.511389 7.358180 6.486221 9 7 0 3.789812 4.281898 11.978578 10 6 0 3.071504 11.759325 5.503198 11 6 0 1.464074 12.145307 4.227288 12 6 0 -0.104893 10.396145 5.145312 13 6 0 -0.064488 9.169026 4.193432 14 6 0 -1.365202 8.319447 4.372159 15 6 0 -1.373766 7.104245 3.433532 16 6 0 -1.499388 7.859308 5.800357 17 6 0 -2.209263 7.235664 8.040538 18 6 0 -0.890948 7.007101 7.765325 19 6 0 2.997866 4.744250 11.268421 20 6 0 0.109685 6.428973 8.681389 21 6 0 -0.108381 6.398469 10.064217 22 6 0 0.832843 5.843627 10.916354 23 6 0 2.017520 5.316172 10.389610 24 6 0 2.251276 5.348903 9.010521 25 6 0 1.300591 5.902575 8.167327 26 6 0 0.062455 9.652386 2.751355 27 6 0 1.187981 9.325460 1.997136 28 6 0 1.313259 9.799681 0.701568 29 6 0 0.352940 10.600266 0.105804 30 6 0 -0.775602 10.932575 0.846858 31 6 0 -0.899270 10.457744 2.141290 32 1 0 4.042577 11.816655 5.974302 33 1 0 0.794613 12.524701 3.468795 34 1 0 0.904675 7.946530 5.320418 35 1 0 -2.219802 8.957039 4.135845 36 1 0 -2.757776 7.022049 8.945758 37 1 0 -1.011548 6.825607 10.485836 38 1 0 0.658268 5.825486 11.985910 39 1 0 3.169986 4.940396 8.605417 40 1 0 1.475400 5.924232 7.098172 41 1 0 1.961293 8.705443 2.430149 42 1 0 0.485445 10.953802 -0.909427 43 1 0 -1.558930 11.555846 0.432544 44 1 0 -0.946219 11.045174 4.900698 45 1 0 -0.210297 10.061444 6.177615 46 1 0 -0.494588 6.482332 3.614651 47 1 0 -2.270370 6.502883 3.599942 48 1 0 -1.365052 7.426656 2.389959 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.904176 0.000000 3 F 8.727966 5.419683 0.000000 4 O 4.649183 4.244123 4.789945 0.000000 5 N 5.471831 3.865989 5.515430 2.843524 0.000000 6 N 5.993535 5.175446 6.092507 3.092461 1.352357 7 N 7.660574 5.274615 5.430612 4.464326 2.190560 8 N 2.553185 5.243546 7.421341 2.764459 4.375512 9 N 9.348860 12.642905 13.126225 8.980335 10.105122 10 C 7.268892 5.814128 5.997067 4.048245 2.083779 11 C 6.607206 3.970141 5.092125 3.780077 1.344178 12 C 4.096420 3.020904 5.802502 2.419222 1.447660 13 C 4.035573 2.884005 4.879465 1.404471 2.488591 14 C 2.848913 2.997879 5.891242 2.441316 3.846276 15 C 3.717709 3.808988 5.631727 2.953875 5.045648 16 C 1.733263 4.215155 7.178938 2.944316 4.279953 17 C 1.718012 6.318570 9.539295 4.985342 5.939764 18 C 2.539611 6.326699 8.790607 4.078003 5.342957 19 C 8.191613 11.531791 12.233167 7.951336 9.113983 20 C 3.986077 7.607035 9.482281 4.744747 6.035534 21 C 4.704314 8.679817 10.820074 6.054518 7.004637 22 C 6.078627 9.902054 11.610750 6.935345 7.903107 23 C 6.760624 10.171877 11.196050 6.737144 7.951041 24 C 6.292516 9.279614 9.909395 5.591320 7.112085 25 C 4.975494 7.966984 8.981361 4.462897 6.105766 26 C 5.265206 2.373886 3.622780 2.358821 2.976260 27 C 6.429383 3.622425 2.346917 2.646310 3.596898 28 C 7.599743 4.074808 1.344884 4.030570 4.596189 29 C 7.843542 3.614757 2.351563 4.944226 5.069049 30 C 6.923811 2.342255 3.608203 4.795878 4.647175 31 C 5.599941 1.354619 4.065348 3.685063 3.638045 32 H 8.069455 6.888941 6.622810 4.774535 3.125372 33 H 6.765492 3.343989 4.897337 4.260243 2.133177 34 H 4.127039 4.781725 5.735799 0.974268 3.238777 35 H 2.848851 2.275499 6.230777 3.357461 4.114803 36 H 2.453900 7.229336 10.618154 6.047888 6.865024 37 H 4.432349 8.683911 11.343094 6.555838 7.251065 38 H 6.777333 10.756380 12.649851 7.952170 8.740796 39 H 7.114985 9.724778 9.754066 5.780359 7.444139 40 H 4.914954 7.361380 7.989454 3.627646 5.630123 41 H 6.571666 4.511205 2.587085 2.247754 3.718903 42 H 8.877715 4.500891 2.596523 5.987652 6.030942 43 H 7.363156 2.555097 4.506531 5.765297 5.380632 44 H 4.130824 2.333228 6.146436 3.360556 2.075370 45 H 3.541949 3.867920 6.737309 2.709401 2.045881 46 H 4.208342 4.652227 5.517044 2.615969 5.170077 47 H 3.467269 4.384614 6.609521 3.938439 5.954734 48 H 4.613217 3.474704 4.914448 3.348178 5.237596 6 7 8 9 10 6 N 0.000000 7 N 2.261260 0.000000 8 N 4.473237 6.431993 0.000000 9 N 9.129031 11.227518 7.624292 0.000000 10 C 1.320054 1.359440 5.759647 9.917582 0.000000 11 C 2.203399 1.321513 5.649940 11.283827 2.088243 12 C 2.438241 3.602033 3.345521 9.962243 3.475031 13 C 3.300559 4.376019 2.955633 9.967354 4.273123 14 C 4.630519 5.868217 2.474326 10.036612 5.726812 15 C 5.748332 6.878719 3.182309 10.375259 6.761192 16 C 4.757060 6.436823 1.302951 8.885040 6.015936 17 C 6.083818 8.071671 2.305144 7.760270 7.401899 18 C 5.280943 7.384782 1.379648 6.862052 6.588010 19 C 8.206802 10.361180 6.482047 1.159859 9.080446 20 C 5.645619 7.873076 2.463315 5.387460 6.876476 21 C 6.530623 8.781651 3.726327 4.831207 7.723557 22 C 7.238004 9.493448 4.871027 3.508701 8.325223 23 C 7.162031 9.377519 5.079530 2.595296 8.154883 24 C 6.362478 8.529631 4.247540 3.509267 7.353067 25 C 5.553228 7.738445 2.868479 4.832023 6.673473 26 C 3.993147 4.275923 4.420623 11.308271 4.589794 27 C 4.333182 4.331941 5.187479 11.481996 4.665172 28 C 5.394959 4.861556 6.538538 12.796492 5.476065 29 C 6.088800 5.318985 7.208877 13.881521 6.153525 30 C 5.852666 5.269557 6.681956 13.747353 6.096331 31 C 4.873318 4.766636 5.351278 12.526005 5.363170 32 H 2.099296 2.151366 6.393642 9.637831 1.080837 33 H 3.231558 2.148742 6.124005 12.220124 3.147829 34 H 3.266524 5.015767 1.926263 8.129246 4.389301 35 H 5.106431 6.101079 3.316518 10.930730 6.141693 36 H 6.955560 8.969496 3.347919 7.718636 8.262778 37 H 6.896039 9.101287 4.065797 5.634873 8.114158 38 H 8.056466 10.295691 5.827849 3.491316 9.113710 39 H 6.623555 8.677841 4.887657 3.492280 7.492080 40 H 5.165409 7.235898 2.525474 5.645541 6.256181 41 H 4.125974 4.411607 4.937712 10.680999 4.472404 42 H 7.024835 6.025745 8.283585 14.884012 6.961202 43 H 6.651723 5.946863 7.440750 14.657090 6.869778 44 H 3.262662 3.968827 4.036940 10.875122 4.124938 45 H 2.522417 4.196069 2.737432 9.113463 3.756043 46 H 5.645117 6.910044 3.002217 9.651594 6.643062 47 H 6.656264 7.875457 3.486567 10.576394 7.732282 48 H 6.074686 6.861058 4.184829 11.331538 6.938826 11 12 13 14 15 11 C 0.000000 12 C 2.522696 0.000000 13 C 3.346027 1.553553 0.000000 14 C 4.760567 2.549278 1.563837 0.000000 15 C 5.839152 3.921331 2.560270 1.535516 0.000000 16 C 5.443017 2.968036 2.521211 1.506479 2.487521 17 C 7.220725 4.774866 4.810216 3.917145 4.683997 18 C 6.668208 4.355223 4.256216 3.668888 4.359700 19 C 10.329845 8.891766 8.888876 8.909367 9.277189 20 C 7.372235 5.318678 5.261177 4.931394 5.495146 21 C 8.340773 6.338537 6.491843 6.137530 6.787143 22 C 9.211581 7.410108 7.553884 7.334001 7.902589 23 C 9.215074 7.603514 7.587613 7.528093 7.942610 24 C 8.348060 6.779825 6.569661 6.589191 6.879314 25 C 7.383924 5.594652 5.322123 5.229820 5.568215 26 C 3.218318 2.512412 1.526217 2.538098 3.003518 27 C 3.605737 3.567758 2.533153 3.629262 3.682334 28 C 4.237383 4.702529 3.806445 4.778963 4.684988 29 C 4.539648 5.064377 4.351022 5.133804 5.126154 30 C 4.232515 4.383413 3.849071 4.427621 4.658841 31 C 3.575564 3.107889 2.562994 3.125090 3.625050 32 H 3.131891 4.461679 5.200905 6.636369 7.615714 33 H 1.080477 2.854920 3.538885 4.813006 5.838189 34 H 4.374652 2.655278 1.924544 2.488092 3.075886 35 H 4.872819 2.750071 2.166480 1.092112 2.154499 36 H 8.144676 5.732862 5.869235 4.953818 5.683914 37 H 8.578889 6.487832 6.781068 6.303465 7.067095 38 H 10.039207 8.262393 8.510250 8.263382 8.882993 39 H 8.601680 7.243091 6.914387 7.064445 7.216393 40 H 6.851560 5.129229 4.619248 4.608385 4.789547 41 H 3.912749 3.807848 2.725411 3.871172 3.833176 42 H 5.363138 6.108955 5.433877 6.185457 6.094017 43 H 4.887341 5.066489 4.698356 5.102194 5.371869 44 H 2.733731 1.090368 2.190344 2.807933 4.226854 45 H 3.309045 1.090314 2.180517 2.761889 4.198652 46 H 6.023368 4.220511 2.781780 2.169511 1.092032 47 H 6.795335 4.715394 3.510906 2.171532 1.092349 48 H 5.800466 4.242385 2.824860 2.173981 1.092277 16 17 18 19 20 16 C 0.000000 17 C 2.431310 0.000000 18 C 2.226557 1.365993 0.000000 19 C 7.734896 6.613665 5.702197 0.000000 20 C 3.596571 2.537511 1.474677 4.227601 0.000000 21 C 4.716933 3.034778 2.503547 3.719586 1.400248 22 C 5.972914 4.411632 3.775462 2.453549 2.420879 23 C 6.316442 5.202719 4.266767 1.435437 2.792164 24 C 5.538481 4.939346 3.764798 2.453796 2.421010 25 C 4.155868 3.756631 2.486851 3.720113 1.399861 26 C 3.866639 6.243133 5.748601 10.258989 6.749661 27 C 4.882217 7.240940 6.555054 10.498566 7.364210 28 C 6.137888 8.534801 7.909090 11.834427 8.745731 29 C 6.585735 8.991409 8.551395 12.879929 9.539367 30 C 5.874180 8.214108 7.955366 12.694227 9.079981 31 C 4.527778 6.848285 6.598240 11.451471 7.747379 32 H 6.812065 8.021241 7.118935 8.895956 7.198824 33 H 5.697763 7.609075 7.193413 11.234941 8.049730 34 H 2.453053 4.195354 3.175588 7.072113 3.772415 35 H 2.120049 4.267302 4.329115 9.790061 5.699087 36 H 3.489713 1.079779 2.208776 6.611395 2.940062 37 H 4.822887 2.753570 2.729224 4.584745 2.161136 38 H 6.859518 5.077135 4.648615 2.675365 3.403675 39 H 6.179925 5.875684 4.633380 2.675759 3.403979 40 H 3.778652 4.023015 2.686504 4.593608 2.150934 41 H 4.904137 7.143547 6.283610 9.740667 6.905706 42 H 7.650924 10.059218 9.629238 13.898589 10.611268 43 H 6.517772 8.773168 8.654881 13.585966 9.854570 44 H 3.356356 5.095708 4.951280 9.788020 6.059527 45 H 2.579434 3.930824 3.509006 8.030017 4.423361 46 H 2.771822 4.805839 4.202449 8.590597 5.102923 47 H 2.697430 4.501066 4.416724 9.468509 5.611704 48 H 3.440355 5.716486 5.412519 10.249753 6.538525 21 22 23 24 25 21 C 0.000000 22 C 1.385601 0.000000 23 C 2.407634 1.399689 0.000000 24 C 2.789237 2.426706 1.399142 0.000000 25 C 2.414395 2.789160 2.407571 1.386121 0.000000 26 C 8.005942 9.042530 8.998221 7.904939 6.702747 27 C 8.679033 9.581322 9.337887 8.132107 7.056917 28 C 10.062231 10.964626 10.698411 9.472487 8.421708 29 C 10.818406 11.820487 11.681145 10.510684 9.378406 30 C 10.293834 11.396458 11.419704 10.343345 9.121445 31 C 8.937337 10.064394 10.147818 9.122090 7.867787 32 H 7.957046 8.390669 8.114929 7.366084 6.877804 33 H 9.046861 10.005216 10.067575 9.182846 8.135402 34 H 5.091798 5.978450 5.818412 4.709338 3.526953 35 H 6.793377 8.061469 8.385725 7.534696 6.162448 36 H 2.942634 4.261980 5.272398 5.281497 4.281299 37 H 1.084398 2.133403 3.385691 3.873400 3.401978 38 H 2.146850 1.083862 2.157578 3.408481 3.872996 39 H 3.873211 3.408591 2.157018 1.083981 2.147638 40 H 3.395687 3.872711 3.390752 2.142444 1.083569 41 H 8.239216 9.026576 8.651205 7.392682 6.419331 42 H 11.896409 12.887345 12.719998 11.529892 10.419540 43 H 11.021423 12.176219 12.282821 11.252800 9.998160 44 H 6.996840 8.149188 8.469555 7.717650 6.493485 45 H 5.341671 6.429134 6.724707 6.024346 4.851591 46 H 6.461663 7.448817 7.319200 6.159533 4.928047 47 H 6.817034 7.974612 8.117504 7.145020 5.828648 48 H 7.844146 8.946292 8.938140 7.824751 6.542664 26 27 28 29 30 26 C 0.000000 27 C 1.393748 0.000000 28 C 2.405791 1.385308 0.000000 29 C 2.825207 2.428901 1.384949 0.000000 30 C 2.443017 2.785968 2.380735 1.390395 0.000000 31 C 1.394882 2.378963 2.720502 2.394065 1.384310 32 H 5.559930 5.492960 6.270493 7.037918 7.091342 33 H 3.049749 3.543396 3.918197 3.899773 3.446011 34 H 3.196774 3.609143 4.993484 5.876982 5.634939 35 H 2.758445 4.040148 4.998683 5.055733 4.099500 36 H 7.296781 8.316132 9.604959 10.031201 9.209420 37 H 8.304599 9.118400 10.487218 11.129013 10.480113 38 H 10.013849 10.597454 11.981637 12.807368 12.337619 39 H 8.132014 8.174748 9.462078 10.593078 10.567361 40 H 5.898335 6.137713 7.480771 8.486366 8.320423 41 H 2.146034 1.081634 2.145996 3.402901 3.867496 42 H 3.908187 3.404873 2.147691 1.083161 2.162226 43 H 3.410122 3.868862 3.377271 2.162207 1.083386 44 H 2.752628 3.992855 4.928406 4.987661 4.058991 45 H 3.461356 4.469145 5.690065 6.121638 5.430968 46 H 3.332389 3.678419 4.770657 5.476102 5.248268 47 H 4.010179 4.743007 5.666731 5.989933 5.425493 48 H 2.668755 3.205892 3.956673 4.270909 3.875575 31 32 33 34 35 31 C 0.000000 32 H 6.400037 0.000000 33 H 2.983927 4.162711 0.000000 34 H 4.434779 5.025122 4.939662 0.000000 35 H 2.823858 7.125638 4.718037 3.490945 0.000000 36 H 7.845944 8.835304 8.537902 5.235581 5.212376 37 H 9.101454 8.414789 9.218501 5.622270 6.806266 38 H 10.990918 9.137127 10.836943 6.999167 8.928238 39 H 9.422575 7.413981 9.463032 4.995969 8.072194 40 H 7.124778 6.524885 7.563203 2.752422 5.623861 41 H 3.367019 5.154843 4.126337 3.169550 4.522639 42 H 3.386795 7.796373 4.661773 6.930397 6.063018 43 H 2.135602 7.883906 3.961901 6.556510 4.572198 44 H 2.821633 5.160997 2.696264 3.633671 2.562679 45 H 4.113837 4.605327 3.796734 2.539844 3.070285 46 H 4.258927 7.389777 6.180091 2.647915 3.061402 47 H 4.432663 8.586445 6.758225 3.889095 2.512494 48 H 3.076732 7.833393 5.640753 3.742929 2.474022 36 37 38 39 40 36 H 0.000000 37 H 2.336609 0.000000 38 H 4.726907 2.457387 0.000000 39 H 6.291858 4.957340 4.303469 0.000000 40 H 4.747479 4.298099 4.956556 2.472114 0.000000 41 H 8.219282 8.790089 10.065019 7.332834 5.455425 42 H 11.095126 12.212084 13.878732 11.571520 9.507797 43 H 9.719433 11.124004 13.085613 11.529210 9.238660 44 H 5.985799 7.000199 8.945376 8.242354 6.075951 45 H 4.836340 5.447331 7.241135 6.598915 4.561307 46 H 5.816702 6.899149 8.475760 6.380785 4.040698 47 H 5.393037 7.007447 8.908437 7.556032 5.157832 48 H 6.714305 8.125850 9.936793 8.085789 5.700238 41 42 43 44 45 41 H 0.000000 42 H 4.287891 0.000000 43 H 4.950474 2.518493 0.000000 44 H 4.475665 5.984610 4.538789 0.000000 45 H 4.538508 7.176804 6.087519 1.771954 0.000000 46 H 3.518042 6.435976 6.082695 4.762081 4.411309 47 H 4.911889 6.909385 6.005914 4.906908 4.853005 48 H 3.563914 5.172141 4.573759 4.424127 4.756249 46 47 48 46 H 0.000000 47 H 1.775962 0.000000 48 H 1.774634 1.771162 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2319116 0.0729733 0.0655471 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.4774425066 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4349862886 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-13308.chk" B after Tr= -0.000039 -0.000001 0.000008 Rot= 1.000000 0.000000 -0.000001 0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 9.10D-15 for 3662. Iteration 1 A*A^-1 deviation from orthogonality is 2.29D-15 for 1109 589. Iteration 1 A^-1*A deviation from unit magnitude is 8.88D-15 for 3662. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3673 3474. Error on total polarization charges = 0.01037 SCF Done: E(RwB97XD) = -1794.99735037 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 0.000000144 0.000001902 0.000001097 2 9 0.000000391 0.000002051 0.000001182 3 9 -0.000001499 -0.000000483 -0.000000672 4 8 -0.000000491 0.000000103 -0.000000511 5 7 0.000001559 -0.000000597 -0.000000044 6 7 0.000001148 -0.000001024 -0.000000552 7 7 0.000002433 -0.000001372 -0.000000022 8 7 -0.000000629 0.000000869 0.000000178 9 7 -0.000000136 -0.000003016 -0.000002058 10 6 0.000002416 -0.000001570 -0.000001048 11 6 0.000001639 -0.000000755 0.000000348 12 6 0.000001399 0.000000621 0.000000295 13 6 -0.000000162 -0.000000451 0.000000006 14 6 -0.000000517 0.000001356 0.000000854 15 6 -0.000001800 0.000001336 0.000000403 16 6 -0.000000307 0.000000863 0.000000712 17 6 0.000000554 0.000001362 0.000000807 18 6 -0.000000118 0.000000040 0.000000583 19 6 -0.000000051 -0.000002873 -0.000001338 20 6 -0.000000053 -0.000000287 -0.000000225 21 6 0.000000437 -0.000000362 -0.000000126 22 6 0.000000220 -0.000001111 -0.000000429 23 6 0.000000131 -0.000001534 -0.000001034 24 6 -0.000000536 -0.000001518 -0.000001726 25 6 -0.000000372 -0.000001120 -0.000000665 26 6 -0.000000386 0.000000713 0.000000514 27 6 -0.000000782 -0.000000049 -0.000000006 28 6 -0.000001033 0.000000115 -0.000000552 29 6 -0.000000824 0.000000720 0.000000322 30 6 -0.000000435 0.000001491 0.000000710 31 6 -0.000000085 0.000001126 0.000000658 32 1 0.000002313 -0.000002463 -0.000000958 33 1 0.000001598 0.000000088 0.000000305 34 1 -0.000000514 -0.000000513 -0.000000125 35 1 -0.000000236 0.000001794 0.000000973 36 1 0.000000282 0.000001460 0.000001042 37 1 0.000000975 0.000000121 0.000000328 38 1 0.000000850 -0.000001122 -0.000000482 39 1 -0.000001077 -0.000002247 -0.000001625 40 1 -0.000000968 -0.000000996 -0.000000770 41 1 -0.000001066 -0.000000620 -0.000000675 42 1 -0.000001011 0.000000743 0.000000284 43 1 -0.000000084 0.000001886 0.000001174 44 1 0.000001339 0.000000803 0.000000937 45 1 0.000001141 0.000000140 0.000000567 46 1 -0.000001955 0.000000811 0.000000122 47 1 -0.000001942 0.000001997 0.000000752 48 1 -0.000001901 0.000001574 0.000000493 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003016 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 0.000000441 RMS 0.000000123 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= -8.90D-10 DEPred=-9.39D-10 R= 9.48D-01 Trust test= 9.48D-01 RLast= 3.39D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 0 0 ITU= -1 0 0 -1 -1 -1 0 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 ITU= -1 -1 0 0 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 0 ITU= -1 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 ITU= 0 -1 0 0 -1 -1 0 0 0 -1 0 0 0 -1 0 0 -1 0 0 -1 Eigenvalues --- 0.00179 0.00396 0.00460 0.00604 0.00636 Eigenvalues --- 0.00787 0.01031 0.01211 0.01265 0.01386 Eigenvalues --- 0.01414 0.01651 0.01710 0.01800 0.01841 Eigenvalues --- 0.01954 0.02016 0.02044 0.02110 0.02150 Eigenvalues --- 0.02234 0.02265 0.02301 0.02314 0.02382 Eigenvalues --- 0.02451 0.02645 0.02780 0.02979 0.03082 Eigenvalues --- 0.03282 0.03644 0.03784 0.04106 0.04397 Eigenvalues --- 0.04610 0.04785 0.05050 0.05204 0.05477 Eigenvalues --- 0.05579 0.05888 0.06446 0.06984 0.07461 Eigenvalues --- 0.07918 0.08133 0.08372 0.09190 0.10238 Eigenvalues --- 0.10665 0.12184 0.12562 0.12976 0.13492 Eigenvalues --- 0.13748 0.13924 0.14576 0.14824 0.14925 Eigenvalues --- 0.15182 0.15508 0.15730 0.15944 0.16090 Eigenvalues --- 0.16777 0.17327 0.17524 0.17925 0.19435 Eigenvalues --- 0.20136 0.20650 0.21122 0.21351 0.21441 Eigenvalues --- 0.21729 0.22024 0.22222 0.22453 0.22906 Eigenvalues --- 0.23517 0.24203 0.25138 0.26002 0.26588 Eigenvalues --- 0.27061 0.27517 0.27805 0.29726 0.29986 Eigenvalues --- 0.30460 0.31305 0.31598 0.32378 0.32949 Eigenvalues --- 0.33446 0.33986 0.34107 0.34233 0.34492 Eigenvalues --- 0.35078 0.35264 0.35327 0.35411 0.35556 Eigenvalues --- 0.35575 0.35673 0.35889 0.36136 0.36592 Eigenvalues --- 0.36981 0.37075 0.37710 0.39012 0.39578 Eigenvalues --- 0.40223 0.41061 0.41707 0.42275 0.42626 Eigenvalues --- 0.43773 0.44276 0.45243 0.46037 0.46668 Eigenvalues --- 0.46853 0.47979 0.48456 0.49005 0.50722 Eigenvalues --- 0.51625 0.52351 0.53082 0.56070 0.56902 Eigenvalues --- 0.60089 0.64856 1.23965 En-DIIS/RFO-DIIS IScMMF= 0 using points: 254 253 252 251 250 RFO step: Lambda=-7.36081235D-12. DidBck=T Rises=F RFO-DIIS coefs: 0.32470 0.01756 0.04809 0.59833 0.01132 Iteration 1 RMS(Cart)= 0.00000605 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27539 0.00000 0.00000 0.00000 0.00000 3.27539 R2 3.24657 0.00000 0.00000 0.00000 0.00000 3.24657 R3 2.55986 0.00000 0.00000 0.00000 0.00000 2.55986 R4 2.54146 0.00000 0.00000 0.00000 0.00000 2.54146 R5 2.65407 0.00000 0.00000 0.00000 0.00000 2.65406 R6 1.84110 0.00000 0.00000 0.00000 0.00000 1.84110 R7 2.55559 0.00000 0.00000 0.00000 0.00000 2.55558 R8 2.54013 0.00000 0.00000 0.00000 0.00000 2.54013 R9 2.73568 0.00000 0.00000 0.00000 0.00000 2.73568 R10 2.49454 0.00000 0.00000 0.00000 0.00000 2.49454 R11 2.56897 0.00000 0.00000 0.00000 0.00000 2.56897 R12 2.49730 0.00000 0.00000 0.00000 0.00000 2.49730 R13 2.46222 0.00000 0.00000 0.00000 0.00000 2.46222 R14 2.60716 0.00000 0.00000 0.00000 0.00000 2.60716 R15 2.19182 0.00000 0.00000 0.00000 0.00000 2.19181 R16 2.04249 0.00000 0.00000 0.00000 0.00000 2.04249 R17 2.04181 0.00000 0.00000 0.00000 0.00000 2.04181 R18 2.93579 0.00000 0.00000 0.00000 0.00000 2.93579 R19 2.06050 0.00000 0.00000 0.00000 0.00000 2.06050 R20 2.06040 0.00000 0.00000 0.00000 0.00000 2.06040 R21 2.95522 0.00000 0.00000 0.00000 0.00000 2.95522 R22 2.88413 0.00000 0.00000 0.00000 0.00000 2.88413 R23 2.90171 0.00000 0.00000 0.00000 0.00000 2.90171 R24 2.84683 0.00000 0.00000 0.00000 0.00000 2.84683 R25 2.06379 0.00000 0.00000 0.00000 0.00000 2.06379 R26 2.06364 0.00000 0.00000 0.00000 0.00000 2.06364 R27 2.06424 0.00000 0.00000 0.00000 0.00000 2.06424 R28 2.06410 0.00000 0.00000 0.00000 0.00000 2.06410 R29 2.58135 0.00000 0.00000 0.00000 0.00000 2.58135 R30 2.04049 0.00000 0.00000 0.00000 0.00000 2.04049 R31 2.78674 0.00000 0.00000 0.00000 0.00000 2.78674 R32 2.71258 0.00000 0.00000 0.00000 0.00000 2.71259 R33 2.64609 0.00000 0.00000 0.00000 0.00000 2.64609 R34 2.64535 0.00000 0.00000 0.00000 0.00000 2.64535 R35 2.61841 0.00000 0.00000 0.00000 0.00000 2.61841 R36 2.04922 0.00000 0.00000 0.00000 0.00000 2.04922 R37 2.64503 0.00000 0.00000 0.00000 0.00000 2.64503 R38 2.04820 0.00000 0.00000 0.00000 0.00000 2.04820 R39 2.64400 0.00000 0.00000 0.00000 0.00000 2.64400 R40 2.61939 0.00000 0.00000 0.00000 0.00000 2.61939 R41 2.04843 0.00000 0.00000 0.00000 0.00000 2.04843 R42 2.04765 0.00000 0.00000 0.00000 0.00000 2.04765 R43 2.63380 0.00000 0.00000 0.00000 0.00000 2.63380 R44 2.63594 0.00000 0.00000 0.00000 0.00000 2.63594 R45 2.61785 0.00000 0.00000 0.00000 0.00000 2.61785 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61717 0.00000 0.00000 0.00000 0.00000 2.61717 R48 2.62746 0.00000 0.00000 0.00000 0.00000 2.62747 R49 2.04688 0.00000 0.00000 0.00000 0.00000 2.04688 R50 2.61597 0.00000 0.00000 0.00000 0.00000 2.61597 R51 2.04730 0.00000 0.00000 0.00000 0.00000 2.04730 A1 1.56332 0.00000 0.00000 0.00000 0.00000 1.56332 A2 1.86064 0.00000 0.00000 0.00000 0.00000 1.86063 A3 1.91280 0.00000 0.00000 0.00000 0.00000 1.91280 A4 2.11298 0.00000 0.00000 0.00000 0.00000 2.11298 A5 2.25553 0.00000 0.00000 0.00000 0.00000 2.25553 A6 1.78837 0.00000 0.00000 0.00000 0.00000 1.78838 A7 1.78572 0.00000 0.00000 0.00000 0.00000 1.78572 A8 1.95767 0.00000 0.00000 0.00000 0.00000 1.95767 A9 2.00894 0.00000 0.00000 0.00000 0.00000 2.00894 A10 2.12277 0.00000 0.00000 0.00000 0.00000 2.12277 A11 2.15146 0.00000 0.00000 0.00000 0.00000 2.15146 A12 1.92894 0.00000 0.00000 0.00000 0.00000 1.92894 A13 2.14437 0.00000 0.00000 0.00000 0.00000 2.14437 A14 2.20985 0.00000 0.00000 0.00000 0.00000 2.20985 A15 1.95449 0.00000 0.00000 0.00000 0.00000 1.95449 A16 1.90065 0.00000 0.00000 0.00000 0.00000 1.90065 A17 1.86028 0.00000 0.00000 0.00000 0.00000 1.86028 A18 1.93134 0.00000 0.00000 0.00000 0.00000 1.93134 A19 1.91787 0.00000 0.00000 0.00000 0.00000 1.91787 A20 1.89709 0.00000 0.00000 0.00000 0.00000 1.89709 A21 1.91354 0.00000 0.00000 0.00000 0.00000 1.91354 A22 1.92945 0.00000 0.00000 0.00000 0.00000 1.92945 A23 1.86964 0.00000 0.00000 0.00000 0.00000 1.86964 A24 1.91501 0.00000 0.00000 0.00000 0.00000 1.91501 A25 1.90809 0.00000 0.00000 0.00000 0.00000 1.90809 A26 1.92754 0.00000 0.00000 0.00000 0.00000 1.92754 A27 1.94412 0.00000 0.00000 0.00000 0.00000 1.94412 A28 1.92663 0.00000 0.00000 0.00000 0.00000 1.92663 A29 1.88490 0.00000 0.00000 0.00000 0.00000 1.88490 A30 1.91484 0.00000 0.00000 0.00000 0.00000 1.91484 A31 1.90223 0.00000 0.00000 0.00000 0.00000 1.90222 A32 1.88994 0.00000 0.00000 0.00000 0.00000 1.88995 A33 1.92285 0.00000 0.00000 0.00000 0.00000 1.92285 A34 1.92531 0.00000 0.00000 0.00000 0.00000 1.92531 A35 1.92877 0.00000 0.00000 0.00000 0.00000 1.92877 A36 1.89867 0.00000 0.00000 0.00000 0.00000 1.89867 A37 1.89667 0.00000 0.00000 0.00000 0.00000 1.89667 A38 1.89083 0.00000 0.00000 0.00000 0.00000 1.89083 A39 1.98477 0.00000 0.00000 0.00000 0.00000 1.98477 A40 2.14639 0.00000 0.00000 0.00000 0.00000 2.14639 A41 2.15193 0.00000 0.00000 0.00000 0.00000 2.15193 A42 1.92595 0.00000 0.00000 0.00000 0.00000 1.92595 A43 2.10974 0.00000 0.00000 0.00000 0.00000 2.10973 A44 2.24728 0.00000 0.00000 0.00000 0.00000 2.24728 A45 1.99295 0.00000 0.00000 0.00000 0.00000 1.99295 A46 2.08175 0.00000 0.00000 0.00000 0.00000 2.08175 A47 2.20844 0.00000 0.00000 0.00000 0.00000 2.20844 A48 2.11336 0.00000 0.00000 0.00000 0.00000 2.11336 A49 2.09043 0.00000 0.00000 0.00000 0.00000 2.09043 A50 2.07939 0.00000 0.00000 0.00000 0.00000 2.07939 A51 2.10630 0.00000 0.00000 0.00000 0.00000 2.10630 A52 2.10029 0.00000 0.00000 0.00000 0.00000 2.10029 A53 2.07645 0.00000 0.00000 0.00000 0.00000 2.07645 A54 2.08794 0.00000 0.00000 0.00000 0.00000 2.08794 A55 2.09921 0.00000 0.00000 0.00000 0.00000 2.09921 A56 2.09599 0.00000 0.00000 0.00000 0.00000 2.09599 A57 2.09185 0.00000 0.00000 0.00000 0.00000 2.09185 A58 2.09286 0.00000 0.00000 0.00000 0.00000 2.09286 A59 2.09847 0.00000 0.00000 0.00000 0.00000 2.09847 A60 2.08788 0.00000 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-3.13280 D108 -0.00194 0.00000 0.00000 0.00000 0.00000 -0.00194 D109 3.13917 0.00000 0.00000 0.00000 0.00000 3.13917 D110 -0.00043 0.00000 0.00000 0.00000 0.00000 -0.00043 D111 0.00236 0.00000 0.00000 0.00000 0.00000 0.00235 D112 -3.13725 0.00000 0.00000 0.00000 0.00000 -3.13725 D113 -3.14043 0.00000 0.00000 0.00000 0.00000 -3.14043 D114 0.00062 0.00000 0.00000 0.00000 0.00000 0.00062 D115 -0.00083 0.00000 0.00000 0.00000 0.00000 -0.00083 D116 3.14022 0.00000 0.00000 0.00000 0.00000 3.14022 D117 0.00069 0.00000 0.00000 0.00000 0.00000 0.00069 D118 3.14116 0.00000 0.00000 0.00000 0.00000 3.14116 D119 -3.14035 0.00000 0.00000 0.00000 0.00000 -3.14036 D120 0.00012 0.00000 0.00000 0.00000 0.00000 0.00012 D121 3.13176 0.00000 0.00000 0.00000 0.00000 3.13176 D122 0.00071 0.00000 0.00000 0.00000 0.00000 0.00072 D123 -0.00873 0.00000 0.00000 0.00000 0.00000 -0.00873 D124 -3.13978 0.00000 0.00000 0.00000 0.00000 -3.13978 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000036 0.000006 NO RMS Displacement 0.000006 0.000004 NO Predicted change in Energy=-9.798191D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992905 7.927688 6.677243 2 9 0 -2.007028 10.812334 2.835647 3 9 0 2.412035 9.469451 -0.000109 4 8 0 1.072980 8.393435 4.471210 5 7 0 1.117249 11.169692 5.084445 6 7 0 2.151752 10.906542 5.914762 7 7 0 2.699665 12.550838 4.462392 8 7 0 -0.511390 7.358182 6.486221 9 7 0 3.789816 4.281905 11.978580 10 6 0 3.071507 11.759312 5.503207 11 6 0 1.464081 12.145303 4.227295 12 6 0 -0.104893 10.396142 5.145309 13 6 0 -0.064489 9.169024 4.193429 14 6 0 -1.365205 8.319446 4.372158 15 6 0 -1.373769 7.104245 3.433529 16 6 0 -1.499389 7.859306 5.800355 17 6 0 -2.209264 7.235659 8.040536 18 6 0 -0.890949 7.007100 7.765325 19 6 0 2.997868 4.744256 11.268424 20 6 0 0.109687 6.428977 8.681390 21 6 0 -0.108379 6.398474 10.064218 22 6 0 0.832846 5.843635 10.916356 23 6 0 2.017524 5.316181 10.389612 24 6 0 2.251279 5.348909 9.010523 25 6 0 1.300593 5.902579 8.167329 26 6 0 0.062453 9.652387 2.751352 27 6 0 1.187980 9.325464 1.997134 28 6 0 1.313257 9.799686 0.701565 29 6 0 0.352938 10.600270 0.105802 30 6 0 -0.775604 10.932578 0.846856 31 6 0 -0.899272 10.457745 2.141288 32 1 0 4.042578 11.816636 5.974314 33 1 0 0.794623 12.524702 3.468801 34 1 0 0.904673 7.946527 5.320412 35 1 0 -2.219804 8.957038 4.135844 36 1 0 -2.757779 7.022042 8.945755 37 1 0 -1.011547 6.825610 10.485836 38 1 0 0.658270 5.825494 11.985912 39 1 0 3.169988 4.940399 8.605419 40 1 0 1.475401 5.924231 7.098173 41 1 0 1.961292 8.705445 2.430144 42 1 0 0.485442 10.953805 -0.909429 43 1 0 -1.558932 11.555849 0.432543 44 1 0 -0.946218 11.045173 4.900697 45 1 0 -0.210300 10.061439 6.177612 46 1 0 -0.494591 6.482333 3.614649 47 1 0 -2.270373 6.502884 3.599938 48 1 0 -1.365055 7.426658 2.389956 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.904181 0.000000 3 F 8.727969 5.419683 0.000000 4 O 4.649185 4.244123 4.789945 0.000000 5 N 5.471834 3.865994 5.515431 2.843522 0.000000 6 N 5.993534 5.175449 6.092510 3.092458 1.352357 7 N 7.660577 5.274624 5.430616 4.464323 2.190560 8 N 2.553184 5.243547 7.421344 2.764461 4.375506 9 N 9.348862 12.642908 13.126229 8.980339 10.105113 10 C 7.268892 5.814134 5.997070 4.048241 2.083779 11 C 6.607212 3.970150 5.092126 3.780075 1.344178 12 C 4.096425 3.020906 5.802501 2.419220 1.447659 13 C 4.035575 2.884006 4.879466 1.404470 2.488592 14 C 2.848912 2.997881 5.891245 2.441317 3.846275 15 C 3.717706 3.808989 5.631730 2.953874 5.045647 16 C 1.733262 4.215159 7.178941 2.944317 4.279951 17 C 1.718012 6.318573 9.539298 4.985344 5.939763 18 C 2.539612 6.326702 8.790610 4.078006 5.342953 19 C 8.191615 11.531794 12.233172 7.951341 9.113975 20 C 3.986078 7.607037 9.482284 4.744749 6.035526 21 C 4.704316 8.679819 10.820077 6.054520 7.004629 22 C 6.078629 9.902055 11.610753 6.935348 7.903097 23 C 6.760626 10.171878 11.196053 6.737147 7.951030 24 C 6.292517 9.279616 9.909399 5.591322 7.112075 25 C 4.975495 7.966987 8.981365 4.462899 6.105757 26 C 5.265208 2.373886 3.622780 2.358820 2.976261 27 C 6.429385 3.622425 2.346917 2.646310 3.596897 28 C 7.599746 4.074808 1.344884 4.030570 4.596191 29 C 7.843545 3.614757 2.351563 4.944225 5.069053 30 C 6.923814 2.342254 3.608203 4.795878 4.647180 31 C 5.599944 1.354619 4.065349 3.685063 3.638049 32 H 8.069452 6.888947 6.622815 4.774530 3.125372 33 H 6.765501 3.344000 4.897338 4.260243 2.133177 34 H 4.127040 4.781726 5.735798 0.974268 3.238774 35 H 2.848851 2.275501 6.230779 3.357461 4.114804 36 H 2.453900 7.229340 10.618158 6.047891 6.865025 37 H 4.432352 8.683912 11.343097 6.555841 7.251058 38 H 6.777335 10.756381 12.649854 7.952173 8.740787 39 H 7.114985 9.724782 9.754072 5.780362 7.444131 40 H 4.914955 7.361384 7.989460 3.627650 5.630118 41 H 6.571668 4.511206 2.587084 2.247754 3.718902 42 H 8.877718 4.500891 2.596523 5.987651 6.030946 43 H 7.363159 2.555096 4.506531 5.765297 5.380638 44 H 4.130830 2.333230 6.146434 3.360555 2.075371 45 H 3.541951 3.867920 6.737309 2.709400 2.045881 46 H 4.208338 4.652227 5.517048 2.615968 5.170074 47 H 3.467265 4.384615 6.609523 3.938439 5.954733 48 H 4.613215 3.474704 4.914450 3.348176 5.237595 6 7 8 9 10 6 N 0.000000 7 N 2.261260 0.000000 8 N 4.473226 6.431985 0.000000 9 N 9.129017 11.227500 7.624294 0.000000 10 C 1.320054 1.359440 5.759636 9.917561 0.000000 11 C 2.203399 1.321514 5.649935 11.283815 2.088243 12 C 2.438240 3.602033 3.345517 9.962240 3.475031 13 C 3.300558 4.376021 2.955633 9.967356 4.273123 14 C 4.630516 5.868218 2.474326 10.036614 5.726810 15 C 5.748328 6.878721 3.182313 10.375265 6.761190 16 C 4.757054 6.436822 1.302951 8.885041 6.015931 17 C 6.083811 8.071668 2.305143 7.760272 7.401893 18 C 5.280933 7.384775 1.379648 6.862053 6.588000 19 C 8.206788 10.361164 6.482049 1.159858 9.080427 20 C 5.645605 7.873063 2.463316 5.387460 6.876459 21 C 6.530609 8.781637 3.726328 4.831208 7.723540 22 C 7.237988 9.493431 4.871028 3.508703 8.325203 23 C 7.162014 9.377501 5.079531 2.595297 8.154862 24 C 6.362462 8.529614 4.247542 3.509268 7.353046 25 C 5.553213 7.738430 2.868481 4.832023 6.673455 26 C 3.993148 4.275928 4.420624 11.308273 4.589797 27 C 4.333183 4.331943 5.187481 11.481999 4.665173 28 C 5.394963 4.861562 6.538541 12.796496 5.476070 29 C 6.088806 5.318997 7.208880 13.881524 6.153534 30 C 5.852672 5.269570 6.681957 13.747356 6.096340 31 C 4.873323 4.766646 5.351279 12.526007 5.363176 32 H 2.099296 2.151366 6.393629 9.637804 1.080837 33 H 3.231558 2.148742 6.124004 12.220115 3.147829 34 H 3.266519 5.015762 1.926264 8.129250 4.389294 35 H 5.106429 6.101083 3.316519 10.930732 6.141693 36 H 6.955556 8.969494 3.347919 7.718639 8.262774 37 H 6.896026 9.101275 4.065798 5.634874 8.114143 38 H 8.056451 10.295674 5.827850 3.491318 9.113691 39 H 6.623541 8.677825 4.887659 3.492279 7.492061 40 H 5.165397 7.235888 2.525477 5.645541 6.256167 41 H 4.125974 4.411607 4.937715 10.681003 4.472404 42 H 7.024842 6.025759 8.283587 14.884015 6.961212 43 H 6.651730 5.946877 7.440751 14.657092 6.869789 44 H 3.262662 3.968829 4.036938 10.875120 4.124939 45 H 2.522415 4.196068 2.737424 9.113460 3.756042 46 H 5.645111 6.910043 3.002220 9.651599 6.643057 47 H 6.656260 7.875459 3.486572 10.576402 7.732279 48 H 6.074683 6.861061 4.184832 11.331543 6.938825 11 12 13 14 15 11 C 0.000000 12 C 2.522696 0.000000 13 C 3.346029 1.553553 0.000000 14 C 4.760570 2.549277 1.563837 0.000000 15 C 5.839154 3.921329 2.560268 1.535517 0.000000 16 C 5.443018 2.968036 2.521212 1.506480 2.487522 17 C 7.220725 4.774868 4.810218 3.917145 4.683998 18 C 6.668204 4.355223 4.256218 3.668889 4.359703 19 C 10.329835 8.891764 8.888879 8.909370 9.277195 20 C 7.372227 5.318676 5.261178 4.931395 5.495150 21 C 8.340764 6.338534 6.491844 6.137531 6.787147 22 C 9.211569 7.410104 7.553885 7.334002 7.902594 23 C 9.215062 7.603510 7.587613 7.528094 7.942615 24 C 8.348049 6.779821 6.569662 6.589193 6.879320 25 C 7.383915 5.594649 5.322123 5.229822 5.568220 26 C 3.218322 2.512411 1.526217 2.538100 3.003519 27 C 3.605738 3.567756 2.533153 3.629265 3.682336 28 C 4.237386 4.702528 3.806446 4.778966 4.684990 29 C 4.539656 5.064377 4.351023 5.133806 5.126156 30 C 4.232524 4.383414 3.849072 4.427622 4.658842 31 C 3.575572 3.107890 2.562995 3.125091 3.625051 32 H 3.131892 4.461678 5.200904 6.636366 7.615710 33 H 1.080477 2.854922 3.538888 4.813012 5.838195 34 H 4.374650 2.655277 1.924543 2.488091 3.075885 35 H 4.872823 2.750071 2.166480 1.092112 2.154498 36 H 8.144677 5.732865 5.869238 4.953818 5.683914 37 H 8.578881 6.487830 6.781069 6.303466 7.067099 38 H 10.039196 8.262390 8.510251 8.263383 8.882998 39 H 8.601670 7.243089 6.914389 7.064448 7.216399 40 H 6.851555 5.129229 4.619251 4.608389 4.789553 41 H 3.912748 3.807847 2.725411 3.871174 3.833178 42 H 5.363147 6.108956 5.433877 6.185459 6.094018 43 H 4.887352 5.066490 4.698356 5.102196 5.371869 44 H 2.733733 1.090368 2.190344 2.807933 4.226854 45 H 3.309045 1.090314 2.180516 2.761885 4.198648 46 H 6.023368 4.220508 2.781777 2.169510 1.092032 47 H 6.795338 4.715393 3.510905 2.171532 1.092348 48 H 5.800468 4.242382 2.824857 2.173981 1.092277 16 17 18 19 20 16 C 0.000000 17 C 2.431310 0.000000 18 C 2.226558 1.365993 0.000000 19 C 7.734897 6.613666 5.702198 0.000000 20 C 3.596572 2.537512 1.474678 4.227602 0.000000 21 C 4.716934 3.034779 2.503548 3.719586 1.400249 22 C 5.972915 4.411633 3.775462 2.453550 2.420879 23 C 6.316442 5.202720 4.266767 1.435438 2.792164 24 C 5.538482 4.939347 3.764799 2.453797 2.421010 25 C 4.155869 3.756631 2.486851 3.720114 1.399861 26 C 3.866641 6.243135 5.748603 10.258992 6.749663 27 C 4.882219 7.240943 6.555057 10.498570 7.364213 28 C 6.137891 8.534804 7.909093 11.834432 8.745734 29 C 6.585737 8.991412 8.551398 12.879933 9.539369 30 C 5.874182 8.214111 7.955368 12.694231 9.079983 31 C 4.527780 6.848288 6.598243 11.451474 7.747381 32 H 6.812057 8.021232 7.118921 8.895930 7.198803 33 H 5.697767 7.609078 7.193413 11.234934 8.049726 34 H 2.453052 4.195356 3.175591 7.072118 3.772418 35 H 2.120050 4.267303 4.329116 9.790063 5.699089 36 H 3.489713 1.079779 2.208777 6.611397 2.940064 37 H 4.822888 2.753573 2.729224 4.584745 2.161136 38 H 6.859519 5.077136 4.648616 2.675366 3.403675 39 H 6.179926 5.875684 4.633381 2.675760 3.403980 40 H 3.778653 4.023015 2.686504 4.593609 2.150934 41 H 4.904140 7.143550 6.283613 9.740672 6.905709 42 H 7.650927 10.059221 9.629241 13.898593 10.611271 43 H 6.517774 8.773171 8.654883 13.585969 9.854572 44 H 3.356357 5.095711 4.951280 9.788019 6.059525 45 H 2.579431 3.930824 3.509002 8.030015 4.423356 46 H 2.771820 4.805839 4.202451 8.590603 5.102927 47 H 2.697430 4.501067 4.416729 9.468517 5.611711 48 H 3.440356 5.716486 5.412521 10.249759 6.538529 21 22 23 24 25 21 C 0.000000 22 C 1.385601 0.000000 23 C 2.407634 1.399689 0.000000 24 C 2.789238 2.426707 1.399143 0.000000 25 C 2.414395 2.789160 2.407571 1.386120 0.000000 26 C 8.005944 9.042532 8.998222 7.904941 6.702749 27 C 8.679036 9.581324 9.337890 8.132110 7.056920 28 C 10.062234 10.964628 10.698414 9.472490 8.421711 29 C 10.818408 11.820489 11.681147 10.510687 9.378409 30 C 10.293835 11.396459 11.419705 10.343347 9.121447 31 C 8.937338 10.064395 10.147819 9.122092 7.867789 32 H 7.957025 8.390643 8.114901 7.366057 6.877781 33 H 9.046856 10.005208 10.067566 9.182838 8.135397 34 H 5.091801 5.978453 5.818415 4.709340 3.526955 35 H 6.793378 8.061470 8.385726 7.534698 6.162450 36 H 2.942638 4.261983 5.272400 5.281499 4.281300 37 H 1.084398 2.133403 3.385691 3.873400 3.401978 38 H 2.146850 1.083862 2.157578 3.408483 3.872997 39 H 3.873212 3.408592 2.157019 1.083981 2.147638 40 H 3.395687 3.872712 3.390752 2.142444 1.083569 41 H 8.239219 9.026579 8.651208 7.392686 6.419335 42 H 11.896411 12.887347 12.720000 11.529895 10.419543 43 H 11.021424 12.176220 12.282822 11.252802 9.998163 44 H 6.996837 8.149185 8.469552 7.717647 6.493482 45 H 5.341667 6.429130 6.724702 6.024341 4.851586 46 H 6.461667 7.448822 7.319205 6.159538 4.928052 47 H 6.817040 7.974619 8.117512 7.145027 5.828655 48 H 7.844150 8.946296 8.938145 7.824756 6.542670 26 27 28 29 30 26 C 0.000000 27 C 1.393748 0.000000 28 C 2.405792 1.385308 0.000000 29 C 2.825208 2.428901 1.384949 0.000000 30 C 2.443018 2.785968 2.380735 1.390395 0.000000 31 C 1.394882 2.378962 2.720502 2.394065 1.384310 32 H 5.559932 5.492962 6.270499 7.037928 7.091351 33 H 3.049754 3.543397 3.918200 3.899781 3.446022 34 H 3.196773 3.609142 4.993484 5.876982 5.634939 35 H 2.758447 4.040150 4.998685 5.055735 4.099502 36 H 7.296784 8.316135 9.604963 10.031204 9.209423 37 H 8.304600 9.118402 10.487220 11.129015 10.480114 38 H 10.013851 10.597456 11.981640 12.807370 12.337620 39 H 8.132017 8.174753 9.462083 10.593082 10.567365 40 H 5.898340 6.137718 7.480777 8.486372 8.320428 41 H 2.146034 1.081634 2.145995 3.402900 3.867496 42 H 3.908187 3.404873 2.147690 1.083161 2.162227 43 H 3.410123 3.868862 3.377271 2.162207 1.083386 44 H 2.752626 3.992853 4.928404 4.987661 4.058991 45 H 3.461354 4.469144 5.690064 6.121638 5.430968 46 H 3.332390 3.678423 4.770660 5.476104 5.248269 47 H 4.010180 4.743010 5.666734 5.989935 5.425494 48 H 2.668755 3.205894 3.956675 4.270910 3.875575 31 32 33 34 35 31 C 0.000000 32 H 6.400044 0.000000 33 H 2.983937 4.162712 0.000000 34 H 4.434778 5.025115 4.939661 0.000000 35 H 2.823859 7.125637 4.718044 3.490944 0.000000 36 H 7.845946 8.835296 8.537906 5.235584 5.212377 37 H 9.101455 8.414770 9.218496 5.622273 6.806267 38 H 10.990920 9.137102 10.836935 6.999170 8.928239 39 H 9.422578 7.413957 9.463025 4.995971 8.072196 40 H 7.124782 6.524867 7.563201 2.752425 5.623864 41 H 3.367019 5.154842 4.126336 3.169550 4.522640 42 H 3.386795 7.796385 4.661782 6.930396 6.063020 43 H 2.135602 7.883918 3.961914 6.556510 4.572199 44 H 2.821633 5.160998 2.696267 3.633670 2.562680 45 H 4.113837 4.605325 3.796734 2.539843 3.070281 46 H 4.258927 7.389771 6.180095 2.647912 3.061401 47 H 4.432663 8.586441 6.758231 3.889094 2.512494 48 H 3.076731 7.833391 5.640759 3.742926 2.474021 36 37 38 39 40 36 H 0.000000 37 H 2.336614 0.000000 38 H 4.726910 2.457387 0.000000 39 H 6.291859 4.957340 4.303470 0.000000 40 H 4.747479 4.298099 4.956556 2.472113 0.000000 41 H 8.219286 8.790092 10.065023 7.332839 5.455431 42 H 11.095129 12.212086 13.878734 11.571524 9.507803 43 H 9.719435 11.124005 13.085614 11.529214 9.238664 44 H 5.985802 7.000197 8.945373 8.242352 6.075951 45 H 4.836341 5.447327 7.241132 6.598912 4.561305 46 H 5.816701 6.899152 8.475764 6.380791 4.040703 47 H 5.393037 7.007452 8.908444 7.556039 5.157839 48 H 6.714305 8.125854 9.936797 8.085795 5.700243 41 42 43 44 45 41 H 0.000000 42 H 4.287891 0.000000 43 H 4.950474 2.518494 0.000000 44 H 4.475664 5.984610 4.538789 0.000000 45 H 4.538507 7.176805 6.087519 1.771954 0.000000 46 H 3.518045 6.435977 6.082696 4.762079 4.411304 47 H 4.911891 6.909385 6.005913 4.906908 4.853001 48 H 3.563915 5.172141 4.573759 4.424125 4.756244 46 47 48 46 H 0.000000 47 H 1.775962 0.000000 48 H 1.774635 1.771162 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2319116 0.0729734 0.0655471 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.4771826314 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4347264332 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-13308.chk" B after Tr= 0.000009 -0.000001 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 1.20D-14 for 3672. Iteration 1 A*A^-1 deviation from orthogonality is 3.93D-15 for 3672 3582. Iteration 1 A^-1*A deviation from unit magnitude is 1.20D-14 for 3672. Iteration 1 A^-1*A deviation from orthogonality is 2.53D-15 for 2928 901. Error on total polarization charges = 0.01037 SCF Done: E(RwB97XD) = -1794.99735037 A.U. after 2 cycles NFock= 2 Conv=0.83D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000274 0.000001960 0.000001413 2 9 0.000000329 0.000001885 0.000001283 3 9 -0.000001557 -0.000000478 -0.000000632 4 8 -0.000000470 -0.000000487 -0.000000165 5 7 0.000001423 -0.000000578 0.000000205 6 7 0.000001590 -0.000001068 -0.000000746 7 7 0.000002364 -0.000001491 -0.000000404 8 7 -0.000000020 0.000000326 0.000000033 9 7 0.000000024 -0.000003319 -0.000001780 10 6 0.000002038 -0.000001524 -0.000000585 11 6 0.000001829 -0.000000751 0.000000234 12 6 0.000000970 0.000000592 0.000000665 13 6 -0.000000176 0.000000312 0.000000090 14 6 -0.000000314 0.000001169 0.000000577 15 6 -0.000001754 0.000001448 0.000000530 16 6 -0.000000711 0.000001245 0.000000557 17 6 0.000000256 0.000001319 0.000000810 18 6 -0.000000136 0.000000349 0.000000571 19 6 -0.000000598 -0.000001937 -0.000002168 20 6 -0.000000238 -0.000000402 -0.000000370 21 6 0.000000557 -0.000000103 -0.000000089 22 6 0.000000558 -0.000001384 -0.000000671 23 6 0.000000289 -0.000002162 -0.000000739 24 6 -0.000000565 -0.000001638 -0.000000949 25 6 -0.000000652 -0.000001196 -0.000000847 26 6 -0.000000560 0.000000558 0.000000319 27 6 -0.000000743 -0.000000144 -0.000000402 28 6 -0.000001077 -0.000000065 -0.000000240 29 6 -0.000000903 0.000000778 0.000000267 30 6 -0.000000246 0.000001384 0.000000612 31 6 -0.000000046 0.000001377 0.000000754 32 1 0.000002272 -0.000002375 -0.000000994 33 1 0.000001639 0.000000036 0.000000302 34 1 -0.000000321 -0.000000378 -0.000000254 35 1 -0.000000269 0.000001844 0.000001092 36 1 0.000000465 0.000001487 0.000000947 37 1 0.000000874 0.000000143 0.000000263 38 1 0.000000900 -0.000001101 -0.000000599 39 1 -0.000001070 -0.000002143 -0.000001624 40 1 -0.000000930 -0.000000806 -0.000000833 41 1 -0.000001038 -0.000000583 -0.000000590 42 1 -0.000001016 0.000000816 0.000000345 43 1 -0.000000086 0.000001890 0.000001191 44 1 0.000001467 0.000000850 0.000000850 45 1 0.000001241 0.000000263 0.000000518 46 1 -0.000001983 0.000000721 -0.000000019 47 1 -0.000002016 0.000001886 0.000000742 48 1 -0.000001863 0.000001475 0.000000529 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003319 RMS 0.000001090 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000000647 RMS 0.000000105 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= 3.41D-11 DEPred=-9.80D-12 R=-3.48D+00 Trust test=-3.48D+00 RLast= 2.60D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 0 ITU= 0 -1 0 0 -1 -1 -1 0 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 ITU= 0 -1 -1 0 0 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 ITU= 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 ITU= 0 0 -1 0 0 -1 -1 0 0 0 -1 0 0 0 -1 0 0 -1 0 0 Eigenvalues --- 0.00181 0.00450 0.00522 0.00675 0.00692 Eigenvalues --- 0.00895 0.01032 0.01170 0.01324 0.01448 Eigenvalues --- 0.01613 0.01672 0.01696 0.01857 0.01881 Eigenvalues --- 0.01954 0.02062 0.02079 0.02119 0.02158 Eigenvalues --- 0.02221 0.02251 0.02329 0.02338 0.02403 Eigenvalues --- 0.02521 0.02687 0.02855 0.03011 0.03166 Eigenvalues --- 0.03324 0.03496 0.03827 0.04295 0.04450 Eigenvalues --- 0.04590 0.04967 0.05110 0.05264 0.05545 Eigenvalues --- 0.05598 0.05827 0.06230 0.06951 0.07575 Eigenvalues --- 0.08250 0.08408 0.09008 0.09270 0.10214 Eigenvalues --- 0.10456 0.12395 0.12835 0.13076 0.13613 Eigenvalues --- 0.13798 0.13934 0.14576 0.14795 0.15033 Eigenvalues --- 0.15347 0.15601 0.15695 0.15896 0.16133 Eigenvalues --- 0.17116 0.17464 0.18040 0.18930 0.20112 Eigenvalues --- 0.20121 0.20750 0.21040 0.21485 0.21700 Eigenvalues --- 0.21871 0.22124 0.22239 0.22745 0.22856 Eigenvalues --- 0.24146 0.24534 0.24684 0.26043 0.27027 Eigenvalues --- 0.27584 0.27785 0.28265 0.29545 0.30068 Eigenvalues --- 0.30550 0.31504 0.31629 0.32155 0.33091 Eigenvalues --- 0.33182 0.33575 0.34025 0.34423 0.34632 Eigenvalues --- 0.34692 0.35146 0.35346 0.35381 0.35460 Eigenvalues --- 0.35564 0.35617 0.35854 0.36011 0.36328 Eigenvalues --- 0.36760 0.37432 0.37725 0.38722 0.39140 Eigenvalues --- 0.39509 0.40819 0.41570 0.42074 0.42426 Eigenvalues --- 0.43755 0.45303 0.46109 0.46164 0.46748 Eigenvalues --- 0.47796 0.48110 0.48586 0.49765 0.50941 Eigenvalues --- 0.51532 0.52066 0.53508 0.54714 0.57171 Eigenvalues --- 0.60103 0.64152 1.25153 En-DIIS/RFO-DIIS IScMMF= 0 using points: 255 254 253 252 251 RFO step: Lambda=-6.10240987D-12. DidBck=T Rises=F RFO-DIIS coefs: 0.22186 0.26135 0.00860 0.03330 0.47489 Iteration 1 RMS(Cart)= 0.00000593 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27539 0.00000 0.00000 0.00000 0.00000 3.27539 R2 3.24657 0.00000 0.00000 0.00000 0.00000 3.24657 R3 2.55986 0.00000 0.00000 0.00000 0.00000 2.55986 R4 2.54146 0.00000 0.00000 0.00000 0.00000 2.54146 R5 2.65406 0.00000 0.00000 0.00000 0.00000 2.65406 R6 1.84110 0.00000 0.00000 0.00000 0.00000 1.84110 R7 2.55558 0.00000 0.00000 0.00000 0.00000 2.55558 R8 2.54013 0.00000 0.00000 0.00000 0.00000 2.54013 R9 2.73568 0.00000 0.00000 0.00000 0.00000 2.73568 R10 2.49454 0.00000 0.00000 0.00000 0.00000 2.49454 R11 2.56897 0.00000 0.00000 0.00000 0.00000 2.56897 R12 2.49730 0.00000 0.00000 0.00000 0.00000 2.49730 R13 2.46222 0.00000 0.00000 0.00000 0.00000 2.46222 R14 2.60716 0.00000 0.00000 0.00000 0.00000 2.60716 R15 2.19181 0.00000 0.00000 0.00000 0.00000 2.19181 R16 2.04249 0.00000 0.00000 0.00000 0.00000 2.04249 R17 2.04181 0.00000 0.00000 0.00000 0.00000 2.04181 R18 2.93579 0.00000 0.00000 0.00000 0.00000 2.93579 R19 2.06050 0.00000 0.00000 0.00000 0.00000 2.06050 R20 2.06040 0.00000 0.00000 0.00000 0.00000 2.06040 R21 2.95522 0.00000 0.00000 0.00000 0.00000 2.95522 R22 2.88413 0.00000 0.00000 0.00000 0.00000 2.88413 R23 2.90171 0.00000 0.00000 0.00000 0.00000 2.90171 R24 2.84683 0.00000 0.00000 0.00000 0.00000 2.84683 R25 2.06379 0.00000 0.00000 0.00000 0.00000 2.06379 R26 2.06364 0.00000 0.00000 0.00000 0.00000 2.06364 R27 2.06424 0.00000 0.00000 0.00000 0.00000 2.06424 R28 2.06410 0.00000 0.00000 0.00000 0.00000 2.06410 R29 2.58135 0.00000 0.00000 0.00000 0.00000 2.58135 R30 2.04049 0.00000 0.00000 0.00000 0.00000 2.04049 R31 2.78674 0.00000 0.00000 0.00000 0.00000 2.78674 R32 2.71259 0.00000 0.00000 0.00000 0.00000 2.71258 R33 2.64609 0.00000 0.00000 0.00000 0.00000 2.64609 R34 2.64535 0.00000 0.00000 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Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000033 0.000006 NO RMS Displacement 0.000006 0.000004 NO Predicted change in Energy=-8.355034D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992903 7.927694 6.677246 2 9 0 -2.007027 10.812333 2.835648 3 9 0 2.412037 9.469452 -0.000107 4 8 0 1.072982 8.393436 4.471213 5 7 0 1.117249 11.169697 5.084441 6 7 0 2.151755 10.906550 5.914753 7 7 0 2.699659 12.550845 4.462378 8 7 0 -0.511389 7.358182 6.486223 9 7 0 3.789810 4.281894 11.978581 10 6 0 3.071506 11.759322 5.503193 11 6 0 1.464074 12.145307 4.227288 12 6 0 -0.104892 10.396144 5.145311 13 6 0 -0.064488 9.169025 4.193430 14 6 0 -1.365202 8.319446 4.372160 15 6 0 -1.373766 7.104244 3.433532 16 6 0 -1.499388 7.859308 5.800357 17 6 0 -2.209263 7.235662 8.040538 18 6 0 -0.890948 7.007101 7.765327 19 6 0 2.997864 4.744247 11.268424 20 6 0 0.109686 6.428974 8.681391 21 6 0 -0.108382 6.398469 10.064219 22 6 0 0.832842 5.843627 10.916357 23 6 0 2.017520 5.316173 10.389613 24 6 0 2.251277 5.348906 9.010524 25 6 0 1.300592 5.902576 8.167330 26 6 0 0.062455 9.652387 2.751354 27 6 0 1.187981 9.325463 1.997135 28 6 0 1.313259 9.799685 0.701567 29 6 0 0.352939 10.600268 0.105803 30 6 0 -0.775603 10.932576 0.846857 31 6 0 -0.899271 10.457744 2.141289 32 1 0 4.042580 11.816649 5.974296 33 1 0 0.794611 12.524704 3.468797 34 1 0 0.904675 7.946528 5.320415 35 1 0 -2.219802 8.957038 4.135845 36 1 0 -2.757778 7.022047 8.945758 37 1 0 -1.011549 6.825606 10.485837 38 1 0 0.658265 5.825484 11.985913 39 1 0 3.169987 4.940398 8.605421 40 1 0 1.475402 5.924233 7.098174 41 1 0 1.961294 8.705446 2.430146 42 1 0 0.485442 10.953804 -0.909428 43 1 0 -1.558932 11.555847 0.432544 44 1 0 -0.946219 11.045172 4.900699 45 1 0 -0.210295 10.061442 6.177614 46 1 0 -0.494588 6.482332 3.614653 47 1 0 -2.270370 6.502884 3.599941 48 1 0 -1.365050 7.426656 2.389959 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.904179 0.000000 3 F 8.727969 5.419683 0.000000 4 O 4.649185 4.244124 4.789946 0.000000 5 N 5.471833 3.865989 5.515427 2.843524 0.000000 6 N 5.993537 5.175445 6.092501 3.092459 1.352357 7 N 7.660576 5.274615 5.430606 4.464326 2.190560 8 N 2.553184 5.243548 7.421345 2.764462 4.375511 9 N 9.348861 12.642910 13.126232 8.980340 10.105126 10 C 7.268895 5.814128 5.997059 4.048243 2.083779 11 C 6.607208 3.970141 5.092122 3.780078 1.344178 12 C 4.096423 3.020905 5.802501 2.419221 1.447659 13 C 4.035574 2.884007 4.879466 1.404470 2.488591 14 C 2.848913 2.997881 5.891245 2.441317 3.846275 15 C 3.717708 3.808990 5.631731 2.953874 5.045647 16 C 1.733262 4.215158 7.178941 2.944317 4.279953 17 C 1.718012 6.318572 9.539298 4.985344 5.939766 18 C 2.539611 6.326701 8.790611 4.078006 5.342959 19 C 8.191614 11.531795 12.233174 7.951342 9.113987 20 C 3.986078 7.607037 9.482286 4.744750 6.035535 21 C 4.704315 8.679820 10.820079 6.054521 7.004639 22 C 6.078628 9.902057 11.610756 6.935350 7.903110 23 C 6.760625 10.171880 11.196055 6.737148 7.951043 24 C 6.292516 9.279616 9.909400 5.591323 7.112085 25 C 4.975495 7.966987 8.981366 4.462899 6.105766 26 C 5.265207 2.373886 3.622780 2.358821 2.976258 27 C 6.429385 3.622425 2.346917 2.646310 3.596895 28 C 7.599745 4.074808 1.344884 4.030571 4.596187 29 C 7.843544 3.614757 2.351563 4.944226 5.069049 30 C 6.923812 2.342254 3.608203 4.795879 4.647175 31 C 5.599943 1.354619 4.065349 3.685063 3.638045 32 H 8.069457 6.888941 6.622801 4.774532 3.125372 33 H 6.765495 3.343990 4.897338 4.260246 2.133177 34 H 4.127040 4.781727 5.735799 0.974268 3.238778 35 H 2.848852 2.275501 6.230778 3.357461 4.114802 36 H 2.453900 7.229338 10.618158 6.047891 6.865027 37 H 4.432350 8.683914 11.343099 6.555842 7.251068 38 H 6.777334 10.756383 12.649857 7.952175 8.740801 39 H 7.114985 9.724781 9.754072 5.780362 7.444139 40 H 4.914955 7.361383 7.989459 3.627649 5.630123 41 H 6.571668 4.511206 2.587084 2.247755 3.718901 42 H 8.877717 4.500890 2.596523 5.987652 6.030941 43 H 7.363157 2.555096 4.506531 5.765298 5.380632 44 H 4.130824 2.333230 6.146436 3.360555 2.075371 45 H 3.541951 3.867921 6.737308 2.709400 2.045881 46 H 4.208340 4.652229 5.517051 2.615968 5.170076 47 H 3.467267 4.384615 6.609524 3.938439 5.954733 48 H 4.613217 3.474706 4.914450 3.348175 5.237594 6 7 8 9 10 6 N 0.000000 7 N 2.261260 0.000000 8 N 4.473235 6.431992 0.000000 9 N 9.129036 11.227523 7.624293 0.000000 10 C 1.320054 1.359439 5.759645 9.917587 0.000000 11 C 2.203398 1.321514 5.649939 11.283832 2.088243 12 C 2.438240 3.602033 3.345519 9.962245 3.475031 13 C 3.300557 4.376019 2.955634 9.967358 4.273122 14 C 4.630517 5.868217 2.474326 10.036614 5.726810 15 C 5.748329 6.878719 3.182310 10.375261 6.761190 16 C 4.757060 6.436824 1.302951 8.885041 6.015936 17 C 6.083819 8.071673 2.305143 7.760271 7.401901 18 C 5.280944 7.384783 1.379648 6.862052 6.588011 19 C 8.206806 10.361185 6.482049 1.159859 9.080450 20 C 5.645620 7.873077 2.463316 5.387460 6.876476 21 C 6.530626 8.781653 3.726328 4.831208 7.723560 22 C 7.238008 9.493451 4.871028 3.508702 8.325227 23 C 7.162032 9.377521 5.079531 2.595296 8.154885 24 C 6.362477 8.529631 4.247541 3.509268 7.353066 25 C 5.553227 7.738445 2.868481 4.832024 6.673472 26 C 3.993144 4.275922 4.420624 11.308275 4.589792 27 C 4.333177 4.331937 5.187482 11.482002 4.665166 28 C 5.394955 4.861552 6.538542 12.796498 5.476060 29 C 6.088798 5.318984 7.208880 13.881527 6.153522 30 C 5.852664 5.269558 6.681958 13.747358 6.096329 31 C 4.873317 4.766636 5.351279 12.526009 5.363168 32 H 2.099296 2.151366 6.393640 9.637835 1.080837 33 H 3.231558 2.148742 6.124006 12.220129 3.147829 34 H 3.266523 5.015768 1.926265 8.129251 4.389300 35 H 5.106430 6.101079 3.316519 10.930733 6.141692 36 H 6.955564 8.969499 3.347919 7.718637 8.262783 37 H 6.896043 9.101290 4.065798 5.634874 8.114162 38 H 8.056471 10.295695 5.827850 3.491317 9.113716 39 H 6.623553 8.677840 4.887658 3.492280 7.492078 40 H 5.165406 7.235897 2.525476 5.645541 6.256179 41 H 4.125969 4.411603 4.937716 10.681006 4.472398 42 H 7.024833 6.025745 8.283588 14.884018 6.961200 43 H 6.651722 5.946863 7.440751 14.657094 6.869778 44 H 3.262662 3.968828 4.036937 10.875123 4.124939 45 H 2.522417 4.196069 2.737428 9.113464 3.756043 46 H 5.645113 6.910044 3.002217 9.651594 6.643059 47 H 6.656262 7.875457 3.486570 10.576397 7.732280 48 H 6.074681 6.861056 4.184830 11.331539 6.938822 11 12 13 14 15 11 C 0.000000 12 C 2.522696 0.000000 13 C 3.346028 1.553554 0.000000 14 C 4.760567 2.549277 1.563837 0.000000 15 C 5.839152 3.921330 2.560268 1.535517 0.000000 16 C 5.443018 2.968036 2.521212 1.506480 2.487521 17 C 7.220727 4.774868 4.810217 3.917145 4.683997 18 C 6.668209 4.355224 4.256218 3.668889 4.359701 19 C 10.329850 8.891768 8.888880 8.909369 9.277191 20 C 7.372237 5.318679 5.261179 4.931395 5.495147 21 C 8.340775 6.338538 6.491846 6.137531 6.787144 22 C 9.211583 7.410110 7.553887 7.334002 7.902590 23 C 9.215076 7.603515 7.587615 7.528094 7.942612 24 C 8.348060 6.779824 6.569663 6.589192 6.879316 25 C 7.383925 5.594652 5.322124 5.229822 5.568217 26 C 3.218318 2.512411 1.526217 2.538099 3.003519 27 C 3.605735 3.567756 2.533153 3.629264 3.682336 28 C 4.237381 4.702529 3.806446 4.778966 4.684991 29 C 4.539648 5.064377 4.351023 5.133806 5.126156 30 C 4.232515 4.383414 3.849072 4.427622 4.658843 31 C 3.575564 3.107890 2.562995 3.125091 3.625052 32 H 3.131892 4.461679 5.200904 6.636367 7.615710 33 H 1.080477 2.854921 3.538888 4.813008 5.838192 34 H 4.374654 2.655278 1.924544 2.488091 3.075884 35 H 4.872819 2.750071 2.166480 1.092112 2.154499 36 H 8.144679 5.732864 5.869237 4.953818 5.683914 37 H 8.578891 6.487834 6.781071 6.303466 7.067096 38 H 10.039211 8.262395 8.510254 8.263383 8.882994 39 H 8.601681 7.243090 6.914389 7.064447 7.216395 40 H 6.851561 5.129229 4.619250 4.608387 4.789550 41 H 3.912747 3.807847 2.725411 3.871174 3.833178 42 H 5.363138 6.108956 5.433877 6.185458 6.094019 43 H 4.887342 5.066490 4.698357 5.102195 5.371870 44 H 2.733732 1.090368 2.190344 2.807932 4.226853 45 H 3.309045 1.090314 2.180517 2.761888 4.198651 46 H 6.023369 4.220509 2.781778 2.169510 1.092032 47 H 6.795335 4.715393 3.510905 2.171532 1.092348 48 H 5.800464 4.242383 2.824857 2.173981 1.092277 16 17 18 19 20 16 C 0.000000 17 C 2.431310 0.000000 18 C 2.226558 1.365993 0.000000 19 C 7.734897 6.613665 5.702198 0.000000 20 C 3.596572 2.537511 1.474677 4.227602 0.000000 21 C 4.716934 3.034778 2.503547 3.719586 1.400249 22 C 5.972915 4.411632 3.775462 2.453550 2.420879 23 C 6.316442 5.202719 4.266767 1.435438 2.792164 24 C 5.538481 4.939346 3.764798 2.453796 2.421010 25 C 4.155869 3.756631 2.486851 3.720113 1.399861 26 C 3.866640 6.243135 5.748603 10.258993 6.749664 27 C 4.882219 7.240943 6.555058 10.498572 7.364214 28 C 6.137891 8.534804 7.909093 11.834434 8.745735 29 C 6.585737 8.991412 8.551398 12.879935 9.539370 30 C 5.874182 8.214110 7.955368 12.694232 9.079983 31 C 4.527780 6.848287 6.598243 11.451476 7.747381 32 H 6.812064 8.021243 7.118935 8.895959 7.198824 33 H 5.697765 7.609076 7.193415 11.234946 8.049732 34 H 2.453054 4.195356 3.175591 7.072118 3.772418 35 H 2.120050 4.267303 4.329116 9.790063 5.699089 36 H 3.489713 1.079779 2.208777 6.611396 2.940063 37 H 4.822888 2.753571 2.729224 4.584745 2.161136 38 H 6.859519 5.077135 4.648616 2.675366 3.403675 39 H 6.179926 5.875684 4.633381 2.675760 3.403979 40 H 3.778653 4.023015 2.686504 4.593609 2.150935 41 H 4.904140 7.143550 6.283614 9.740674 6.905711 42 H 7.650926 10.059220 9.629241 13.898595 10.611272 43 H 6.517773 8.773170 8.654883 13.585970 9.854572 44 H 3.356354 5.095708 4.951279 9.788022 6.059526 45 H 2.579433 3.930825 3.509005 8.030018 4.423360 46 H 2.771820 4.805838 4.202448 8.590597 5.102923 47 H 2.697430 4.501067 4.416727 9.468512 5.611708 48 H 3.440356 5.716486 5.412520 10.249754 6.538526 21 22 23 24 25 21 C 0.000000 22 C 1.385601 0.000000 23 C 2.407635 1.399689 0.000000 24 C 2.789237 2.426707 1.399143 0.000000 25 C 2.414395 2.789160 2.407571 1.386120 0.000000 26 C 8.005945 9.042534 8.998224 7.904942 6.702750 27 C 8.679037 9.581327 9.337892 8.132111 7.056921 28 C 10.062236 10.964631 10.698416 9.472491 8.421712 29 C 10.818409 11.820492 11.681149 10.510688 9.378410 30 C 10.293837 11.396461 11.419708 10.343348 9.121448 31 C 8.937339 10.064398 10.147821 9.122092 7.867790 32 H 7.957048 8.390672 8.114929 7.366081 6.877801 33 H 9.046863 10.005219 10.067578 9.182848 8.135404 34 H 5.091802 5.978454 5.818416 4.709340 3.526955 35 H 6.793378 8.061470 8.385727 7.534697 6.162449 36 H 2.942636 4.261981 5.272399 5.281499 4.281300 37 H 1.084398 2.133403 3.385691 3.873400 3.401978 38 H 2.146850 1.083862 2.157578 3.408482 3.872997 39 H 3.873211 3.408592 2.157019 1.083981 2.147638 40 H 3.395687 3.872712 3.390752 2.142444 1.083569 41 H 8.239221 9.026582 8.651210 7.392687 6.419336 42 H 11.896412 12.887350 12.720003 11.529896 10.419544 43 H 11.021425 12.176222 12.282824 11.252802 9.998163 44 H 6.996839 8.149188 8.469555 7.717648 6.493483 45 H 5.341671 6.429135 6.724706 6.024344 4.851589 46 H 6.461662 7.448817 7.319200 6.159533 4.928047 47 H 6.817036 7.974615 8.117507 7.145024 5.828651 48 H 7.844147 8.946293 8.938142 7.824752 6.542666 26 27 28 29 30 26 C 0.000000 27 C 1.393748 0.000000 28 C 2.405792 1.385308 0.000000 29 C 2.825208 2.428901 1.384949 0.000000 30 C 2.443018 2.785968 2.380735 1.390395 0.000000 31 C 1.394882 2.378962 2.720502 2.394065 1.384310 32 H 5.559927 5.492954 6.270488 7.037915 7.091340 33 H 3.049751 3.543397 3.918199 3.899776 3.446014 34 H 3.196774 3.609143 4.993485 5.876983 5.634939 35 H 2.758445 4.040149 4.998684 5.055733 4.099500 36 H 7.296783 8.316135 9.604962 10.031203 9.209422 37 H 8.304601 9.118403 10.487222 11.129017 10.480115 38 H 10.013853 10.597459 11.981643 12.807373 12.337623 39 H 8.132017 8.174753 9.462083 10.593083 10.567365 40 H 5.898338 6.137718 7.480776 8.486371 8.320427 41 H 2.146034 1.081634 2.145996 3.402901 3.867496 42 H 3.908187 3.404874 2.147690 1.083161 2.162227 43 H 3.410123 3.868862 3.377271 2.162207 1.083386 44 H 2.752627 3.992855 4.928406 4.987662 4.058993 45 H 3.461355 4.469144 5.690064 6.121639 5.430969 46 H 3.332391 3.678424 4.770662 5.476106 5.248271 47 H 4.010180 4.743009 5.666733 5.989934 5.425493 48 H 2.668755 3.205893 3.956675 4.270910 3.875576 31 32 33 34 35 31 C 0.000000 32 H 6.400035 0.000000 33 H 2.983929 4.162712 0.000000 34 H 4.434779 5.025121 4.939665 0.000000 35 H 2.823858 7.125637 4.718038 3.490945 0.000000 36 H 7.845945 8.835308 8.537904 5.235584 5.212377 37 H 9.101457 8.414792 9.218503 5.622274 6.806268 38 H 10.990922 9.137132 10.836946 6.999172 8.928240 39 H 9.422578 7.413978 9.463034 4.995970 8.072195 40 H 7.124781 6.524881 7.563205 2.752423 5.623863 41 H 3.367019 5.154836 4.126339 3.169551 4.522640 42 H 3.386795 7.796370 4.661777 6.930397 6.063019 43 H 2.135602 7.883906 3.961904 6.556510 4.572198 44 H 2.821634 5.160998 2.696265 3.633671 2.562678 45 H 4.113838 4.605327 3.796734 2.539844 3.070284 46 H 4.258929 7.389773 6.180095 2.647911 3.061401 47 H 4.432663 8.586443 6.758227 3.889094 2.512494 48 H 3.076732 7.833388 5.640755 3.742925 2.474022 36 37 38 39 40 36 H 0.000000 37 H 2.336611 0.000000 38 H 4.726908 2.457387 0.000000 39 H 6.291859 4.957340 4.303470 0.000000 40 H 4.747480 4.298099 4.956556 2.472113 0.000000 41 H 8.219286 8.790094 10.065025 7.332840 5.455431 42 H 11.095129 12.212087 13.878737 11.571524 9.507802 43 H 9.719434 11.124006 13.085617 11.529213 9.238663 44 H 5.985799 7.000198 8.945377 8.242353 6.075949 45 H 4.836343 5.447332 7.241137 6.598913 4.561305 46 H 5.816700 6.899149 8.475760 6.380786 4.040699 47 H 5.393037 7.007449 8.908439 7.556035 5.157836 48 H 6.714305 8.125851 9.936794 8.085790 5.700239 41 42 43 44 45 41 H 0.000000 42 H 4.287891 0.000000 43 H 4.950474 2.518494 0.000000 44 H 4.475665 5.984611 4.538790 0.000000 45 H 4.538507 7.176805 6.087520 1.771954 0.000000 46 H 3.518047 6.435980 6.082698 4.762079 4.411306 47 H 4.911892 6.909385 6.005913 4.906907 4.853003 48 H 3.563914 5.172142 4.573761 4.424126 4.756247 46 47 48 46 H 0.000000 47 H 1.775962 0.000000 48 H 1.774635 1.771162 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2319118 0.0729733 0.0655470 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.4771107668 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4346545549 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-13308.chk" B after Tr= -0.000008 0.000001 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 6.33D-15 for 907. Iteration 1 A*A^-1 deviation from orthogonality is 2.61D-15 for 3646 3574. Iteration 1 A^-1*A deviation from unit magnitude is 6.33D-15 for 907. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3646 3574. Error on total polarization charges = 0.01037 SCF Done: E(RwB97XD) = -1794.99735037 A.U. after 3 cycles NFock= 3 Conv=0.62D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000122 0.000001884 0.000001288 2 9 0.000000415 0.000001901 0.000001247 3 9 -0.000001591 -0.000000533 -0.000000680 4 8 -0.000000502 -0.000000285 -0.000000327 5 7 0.000001390 -0.000000521 -0.000000007 6 7 0.000001686 -0.000001098 -0.000000400 7 7 0.000002107 -0.000001409 -0.000000370 8 7 -0.000000268 0.000000464 0.000000224 9 7 -0.000000118 -0.000003064 -0.000002068 10 6 0.000002123 -0.000001744 -0.000000586 11 6 0.000001877 -0.000000496 0.000000124 12 6 0.000001127 0.000000393 0.000000415 13 6 -0.000000103 0.000000343 0.000000259 14 6 -0.000000482 0.000001152 0.000000635 15 6 -0.000001687 0.000001360 0.000000483 16 6 -0.000000377 0.000001150 0.000000600 17 6 0.000000319 0.000001292 0.000000766 18 6 -0.000000100 0.000000309 0.000000410 19 6 -0.000000083 -0.000002560 -0.000001431 20 6 -0.000000115 -0.000000286 -0.000000216 21 6 0.000000505 -0.000000358 -0.000000226 22 6 0.000000452 -0.000001093 -0.000000592 23 6 0.000000026 -0.000001762 -0.000001069 24 6 -0.000000621 -0.000001681 -0.000001290 25 6 -0.000000591 -0.000001015 -0.000000725 26 6 -0.000000449 0.000000519 0.000000222 27 6 -0.000000792 -0.000000060 -0.000000284 28 6 -0.000001045 0.000000044 -0.000000173 29 6 -0.000000855 0.000000758 0.000000315 30 6 -0.000000277 0.000001398 0.000000741 31 6 -0.000000144 0.000001256 0.000000784 32 1 0.000002276 -0.000002425 -0.000001022 33 1 0.000001740 -0.000000023 0.000000383 34 1 -0.000000450 -0.000000353 -0.000000275 35 1 -0.000000271 0.000001833 0.000001059 36 1 0.000000419 0.000001468 0.000000979 37 1 0.000000925 0.000000128 0.000000299 38 1 0.000000908 -0.000001116 -0.000000518 39 1 -0.000001030 -0.000002238 -0.000001611 40 1 -0.000000984 -0.000000944 -0.000000822 41 1 -0.000001092 -0.000000609 -0.000000632 42 1 -0.000000991 0.000000794 0.000000281 43 1 -0.000000074 0.000001896 0.000001178 44 1 0.000001370 0.000000890 0.000000845 45 1 0.000001260 0.000000221 0.000000493 46 1 -0.000002029 0.000000783 0.000000028 47 1 -0.000002032 0.000001903 0.000000755 48 1 -0.000001893 0.000001533 0.000000509 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003064 RMS 0.000001079 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000000118 RMS 0.000000032 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 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 DE= -2.73D-12 DEPred=-8.36D-12 R= 3.27D-01 Trust test= 3.27D-01 RLast= 1.77D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 ITU= 0 0 -1 0 0 -1 -1 -1 0 0 -1 0 0 -1 0 -1 0 0 -1 0 ITU= -1 0 -1 -1 0 0 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 0 -1 ITU= -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 ITU= 0 0 0 -1 0 0 -1 -1 0 0 0 -1 0 0 0 -1 0 0 -1 0 Eigenvalues --- 0.00017 0.00101 0.00270 0.00423 0.00463 Eigenvalues --- 0.00559 0.00886 0.00947 0.01008 0.01188 Eigenvalues --- 0.01337 0.01515 0.01667 0.01751 0.01794 Eigenvalues --- 0.01845 0.01922 0.01969 0.02066 0.02085 Eigenvalues --- 0.02134 0.02152 0.02198 0.02243 0.02366 Eigenvalues --- 0.02415 0.02562 0.02584 0.02727 0.02888 Eigenvalues --- 0.02994 0.03246 0.03789 0.03897 0.04073 Eigenvalues --- 0.04413 0.04724 0.04863 0.05075 0.05176 Eigenvalues --- 0.05475 0.06027 0.06340 0.06373 0.06896 Eigenvalues --- 0.07365 0.07883 0.08000 0.09338 0.10028 Eigenvalues --- 0.10219 0.10483 0.12061 0.12405 0.12956 Eigenvalues --- 0.13136 0.13481 0.13912 0.14626 0.14769 Eigenvalues --- 0.14949 0.15229 0.15592 0.15796 0.16238 Eigenvalues --- 0.16343 0.16753 0.17498 0.18419 0.19124 Eigenvalues --- 0.19614 0.20229 0.20721 0.21359 0.21524 Eigenvalues --- 0.21695 0.21899 0.22067 0.22340 0.22725 Eigenvalues --- 0.23205 0.23826 0.24794 0.25482 0.26255 Eigenvalues --- 0.26441 0.27418 0.28346 0.28520 0.29148 Eigenvalues --- 0.29448 0.29988 0.30418 0.32345 0.32403 Eigenvalues --- 0.33263 0.33476 0.33935 0.34097 0.34198 Eigenvalues --- 0.34712 0.34920 0.35154 0.35315 0.35343 Eigenvalues --- 0.35529 0.35591 0.35712 0.35771 0.36016 Eigenvalues --- 0.36757 0.37187 0.37442 0.37951 0.38621 Eigenvalues --- 0.39215 0.40782 0.40832 0.41585 0.42850 Eigenvalues --- 0.43042 0.44415 0.44990 0.45999 0.46521 Eigenvalues --- 0.46809 0.47576 0.47929 0.48645 0.50235 Eigenvalues --- 0.50733 0.51608 0.53664 0.56396 0.59368 Eigenvalues --- 0.60862 0.63579 1.23577 En-DIIS/RFO-DIIS IScMMF= 0 using points: 256 255 254 253 252 RFO step: Lambda=-5.74143321D-13. DidBck=F Rises=F RFO-DIIS coefs: 1.00897 0.12260 -0.14138 -0.02798 0.03778 Iteration 1 RMS(Cart)= 0.00002601 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27539 0.00000 0.00000 0.00001 0.00001 3.27540 R2 3.24657 0.00000 0.00000 0.00000 0.00000 3.24657 R3 2.55986 0.00000 0.00000 0.00000 0.00000 2.55986 R4 2.54146 0.00000 0.00000 0.00000 0.00000 2.54147 R5 2.65406 0.00000 0.00000 0.00001 0.00001 2.65407 R6 1.84110 0.00000 0.00000 0.00000 0.00000 1.84110 R7 2.55558 0.00000 0.00000 0.00001 0.00001 2.55559 R8 2.54013 0.00000 0.00000 0.00001 0.00001 2.54013 R9 2.73568 0.00000 0.00000 0.00000 0.00000 2.73568 R10 2.49454 0.00000 0.00000 0.00000 0.00000 2.49454 R11 2.56897 0.00000 0.00000 -0.00001 -0.00001 2.56896 R12 2.49730 0.00000 0.00000 0.00000 0.00000 2.49730 R13 2.46222 0.00000 0.00000 0.00000 0.00000 2.46222 R14 2.60716 0.00000 0.00000 0.00000 0.00000 2.60716 R15 2.19181 0.00000 0.00000 0.00000 0.00000 2.19181 R16 2.04249 0.00000 0.00000 0.00000 0.00000 2.04248 R17 2.04181 0.00000 0.00000 0.00000 0.00000 2.04181 R18 2.93579 0.00000 0.00000 0.00001 0.00001 2.93580 R19 2.06050 0.00000 0.00000 0.00000 0.00000 2.06049 R20 2.06040 0.00000 0.00000 0.00001 0.00001 2.06040 R21 2.95522 0.00000 0.00000 -0.00001 -0.00001 2.95522 R22 2.88413 0.00000 0.00000 0.00000 0.00000 2.88413 R23 2.90171 0.00000 0.00000 0.00000 0.00000 2.90171 R24 2.84683 0.00000 0.00000 0.00000 0.00000 2.84684 R25 2.06379 0.00000 0.00000 0.00000 0.00000 2.06379 R26 2.06364 0.00000 0.00000 0.00000 0.00000 2.06365 R27 2.06424 0.00000 0.00000 0.00000 0.00000 2.06424 R28 2.06410 0.00000 0.00000 0.00000 0.00000 2.06411 R29 2.58135 0.00000 0.00000 0.00000 0.00000 2.58135 R30 2.04049 0.00000 0.00000 0.00000 0.00000 2.04049 R31 2.78674 0.00000 0.00000 -0.00001 -0.00001 2.78673 R32 2.71258 0.00000 0.00000 0.00001 0.00001 2.71259 R33 2.64609 0.00000 0.00000 0.00000 0.00000 2.64609 R34 2.64535 0.00000 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-3.13978 0.00000 0.00000 -0.00001 -0.00001 -3.13979 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000110 0.000006 NO RMS Displacement 0.000026 0.000004 NO Predicted change in Energy=-3.549200D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992898 7.927689 6.677237 2 9 0 -2.007021 10.812348 2.835664 3 9 0 2.412011 9.469481 -0.000140 4 8 0 1.072976 8.393415 4.471204 5 7 0 1.117265 11.169673 5.084454 6 7 0 2.151765 10.906514 5.914778 7 7 0 2.699693 12.550804 4.462409 8 7 0 -0.511381 7.358174 6.486215 9 7 0 3.789819 4.281939 11.978592 10 6 0 3.071524 11.759281 5.503224 11 6 0 1.464104 12.145285 4.227304 12 6 0 -0.104885 10.396132 5.145314 13 6 0 -0.064490 9.169017 4.193421 14 6 0 -1.365203 8.319444 4.372149 15 6 0 -1.373763 7.104242 3.433521 16 6 0 -1.499381 7.859294 5.800346 17 6 0 -2.209262 7.235655 8.040528 18 6 0 -0.890949 7.007090 7.765317 19 6 0 2.997866 4.744298 11.268447 20 6 0 0.109679 6.428962 8.681383 21 6 0 -0.108397 6.398463 10.064209 22 6 0 0.832824 5.843638 10.916358 23 6 0 2.017512 5.316200 10.389624 24 6 0 2.251288 5.348936 9.010535 25 6 0 1.300599 5.902585 8.167331 26 6 0 0.062453 9.652392 2.751348 27 6 0 1.187971 9.325468 1.997113 28 6 0 1.313234 9.799702 0.701546 29 6 0 0.352910 10.600287 0.105794 30 6 0 -0.775623 10.932588 0.846860 31 6 0 -0.899272 10.457756 2.141294 32 1 0 4.042595 11.816591 5.974330 33 1 0 0.794645 12.524700 3.468817 34 1 0 0.904652 7.946509 5.320404 35 1 0 -2.219810 8.957029 4.135847 36 1 0 -2.757781 7.022042 8.945745 37 1 0 -1.011566 6.825599 10.485825 38 1 0 0.658243 5.825507 11.985914 39 1 0 3.170013 4.940446 8.605442 40 1 0 1.475427 5.924241 7.098179 41 1 0 1.961290 8.705446 2.430108 42 1 0 0.485403 10.953831 -0.909434 43 1 0 -1.558956 11.555860 0.432558 44 1 0 -0.946194 11.045178 4.900699 45 1 0 -0.210301 10.061427 6.177619 46 1 0 -0.494577 6.482338 3.614648 47 1 0 -2.270359 6.502873 3.599938 48 1 0 -1.365052 7.426640 2.389943 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.904171 0.000000 3 F 8.727974 5.419679 0.000000 4 O 4.649174 4.244127 4.789973 0.000000 5 N 5.471825 3.865993 5.515443 2.843528 0.000000 6 N 5.993521 5.175453 6.092540 3.092469 1.352361 7 N 7.660564 5.274626 5.430621 4.464322 2.190557 8 N 2.553188 5.243547 7.421364 2.764449 4.375494 9 N 9.348856 12.642892 13.126269 8.980331 10.105076 10 C 7.268881 5.814136 5.997095 4.048249 2.083779 11 C 6.607205 3.970150 5.092125 3.780080 1.344181 12 C 4.096415 3.020901 5.802512 2.419226 1.447661 13 C 4.035568 2.884002 4.879476 1.404475 2.488596 14 C 2.848911 2.997881 5.891251 2.441311 3.846276 15 C 3.717709 3.809003 5.631738 2.953859 5.045645 16 C 1.733266 4.215159 7.178950 2.944304 4.279948 17 C 1.718010 6.318563 9.539312 4.985335 5.939752 18 C 2.539609 6.326696 8.790633 4.077999 5.342944 19 C 8.191608 11.531780 12.233218 7.951338 9.113939 20 C 3.986072 7.607031 9.482316 4.744747 6.035517 21 C 4.704302 8.679805 10.820107 6.054518 7.004617 22 C 6.078615 9.902041 11.610792 6.935348 7.903079 23 C 6.760614 10.171864 11.196095 6.737143 7.951001 24 C 6.292514 9.279607 9.909439 5.591315 7.112039 25 C 4.975495 7.966982 8.981401 4.462892 6.105733 26 C 5.265205 2.373885 3.622784 2.358831 2.976266 27 C 6.429387 3.622424 2.346919 2.646332 3.596911 28 C 7.599743 4.074802 1.344886 4.030594 4.596206 29 C 7.843538 3.614753 2.351561 4.944247 5.069073 30 C 6.923801 2.342251 3.608199 4.795892 4.647196 31 C 5.599937 1.354620 4.065344 3.685071 3.638055 32 H 8.069436 6.888946 6.622840 4.774532 3.125369 33 H 6.765498 3.344005 4.897336 4.260254 2.133181 34 H 4.127015 4.781717 5.735832 0.974269 3.238776 35 H 2.848836 2.275515 6.230792 3.357464 4.114817 36 H 2.453896 7.229326 10.618171 6.047882 6.865012 37 H 4.432338 8.683897 11.343123 6.555839 7.251049 38 H 6.777319 10.756361 12.649890 7.952171 8.740764 39 H 7.114989 9.724775 9.754115 5.780353 7.444085 40 H 4.914970 7.361391 7.989496 3.627642 5.630092 41 H 6.571681 4.511209 2.587084 2.247785 3.718917 42 H 8.877708 4.500884 2.596523 5.987674 6.030965 43 H 7.363140 2.555091 4.506527 5.765309 5.380654 44 H 4.130838 2.333224 6.146429 3.360560 2.075362 45 H 3.541935 3.867913 6.737330 2.709412 2.045886 46 H 4.208337 4.652235 5.517062 2.615937 5.170056 47 H 3.467266 4.384637 6.609532 3.938418 5.954730 48 H 4.613223 3.474739 4.914459 3.348175 5.237613 6 7 8 9 10 6 N 0.000000 7 N 2.261259 0.000000 8 N 4.473209 6.431966 0.000000 9 N 9.128967 11.227444 7.624286 0.000000 10 C 1.320056 1.359434 5.759620 9.917509 0.000000 11 C 2.203407 1.321514 5.649925 11.283777 2.088245 12 C 2.438244 3.602031 3.345511 9.962216 3.475033 13 C 3.300569 4.376019 2.955633 9.967352 4.273130 14 C 4.630518 5.868214 2.474334 10.036616 5.726811 15 C 5.748327 6.878713 3.182315 10.375269 6.761186 16 C 4.757049 6.436813 1.302952 8.885034 6.015926 17 C 6.083796 8.071653 2.305146 7.760268 7.401879 18 C 5.280919 7.384759 1.379649 6.862049 6.587987 19 C 8.206739 10.361110 6.482044 1.159858 9.080376 20 C 5.645590 7.873046 2.463312 5.387460 6.876447 21 C 6.530592 8.781618 3.726322 4.831213 7.723526 22 C 7.237963 9.493404 4.871023 3.508713 8.325181 23 C 7.161974 9.377459 5.079523 2.595301 8.154824 24 C 6.362412 8.529561 4.247536 3.509262 7.352996 25 C 5.553178 7.738393 2.868477 4.832020 6.673421 26 C 3.993162 4.275927 4.420629 11.308274 4.589805 27 C 4.333210 4.331949 5.187493 11.482017 4.665194 28 C 5.394994 4.861575 6.538553 12.796521 5.476097 29 C 6.088839 5.319022 7.208889 13.881541 6.153566 30 C 5.852698 5.269595 6.681960 13.747357 6.096366 31 C 4.873335 4.766652 5.351281 12.526002 5.363186 32 H 2.099291 2.151362 6.393606 9.637740 1.080835 33 H 3.231567 2.148746 6.124001 12.220083 3.147833 34 H 3.266528 5.015761 1.926240 8.129251 4.389304 35 H 5.106442 6.101096 3.316519 10.930725 6.141706 36 H 6.955539 8.969478 3.347922 7.718639 8.262759 37 H 6.896013 9.101261 4.065796 5.634879 8.114134 38 H 8.056421 10.295642 5.827844 3.491335 9.113664 39 H 6.623478 8.677757 4.887656 3.492268 7.491994 40 H 5.165358 7.235845 2.525484 5.645529 6.256126 41 H 4.126004 4.411605 4.937737 10.681033 4.472423 42 H 7.024876 6.025786 8.283596 14.884036 6.961247 43 H 6.651755 5.946907 7.440749 14.657088 6.869816 44 H 3.262657 3.968816 4.036945 10.875099 4.124929 45 H 2.522422 4.196070 2.737418 9.113437 3.756048 46 H 5.645092 6.910017 3.002211 9.651599 6.643036 47 H 6.656254 7.875451 3.486566 10.576395 7.732273 48 H 6.074701 6.861073 4.184840 11.331550 6.938840 11 12 13 14 15 11 C 0.000000 12 C 2.522699 0.000000 13 C 3.346031 1.553558 0.000000 14 C 4.760570 2.549278 1.563833 0.000000 15 C 5.839153 3.921330 2.560262 1.535517 0.000000 16 C 5.443017 2.968035 2.521209 1.506482 2.487517 17 C 7.220718 4.774859 4.810215 3.917146 4.683998 18 C 6.668198 4.355217 4.256219 3.668893 4.359702 19 C 10.329798 8.891740 8.888878 8.909375 9.277206 20 C 7.372220 5.318670 5.261182 4.931398 5.495148 21 C 8.340754 6.338524 6.491845 6.137530 6.787142 22 C 9.211553 7.410090 7.553886 7.334003 7.902594 23 C 9.215034 7.603490 7.587612 7.528096 7.942620 24 C 8.348013 6.779798 6.569660 6.589199 6.879330 25 C 7.383892 5.594635 5.322125 5.229829 5.568227 26 C 3.218321 2.512415 1.526218 2.538100 3.003523 27 C 3.605742 3.567768 2.533161 3.629267 3.682336 28 C 4.237392 4.702538 3.806452 4.778967 4.684992 29 C 4.539672 5.064388 4.351029 5.133805 5.126158 30 C 4.232542 4.383421 3.849073 4.427617 4.658843 31 C 3.575576 3.107891 2.562994 3.125090 3.625058 32 H 3.131893 4.461677 5.200907 6.636362 7.615699 33 H 1.080478 2.854926 3.538895 4.813018 5.838203 34 H 4.374652 2.655273 1.924540 2.488074 3.075861 35 H 4.872840 2.750082 2.166485 1.092111 2.154501 36 H 8.144668 5.732854 5.869233 4.953817 5.683913 37 H 8.578875 6.487821 6.781070 6.303464 7.067094 38 H 10.039175 8.262371 8.510249 8.263381 8.882997 39 H 8.601623 7.243062 6.914387 7.064458 7.216417 40 H 6.851529 5.129218 4.619257 4.608407 4.789573 41 H 3.912748 3.807866 2.725427 3.871186 3.833181 42 H 5.363161 6.108965 5.433882 6.185456 6.094022 43 H 4.887373 5.066494 4.698355 5.102187 5.371869 44 H 2.733722 1.090366 2.190349 2.807946 4.226867 45 H 3.309052 1.090317 2.180527 2.761888 4.198650 46 H 6.023351 4.220496 2.781762 2.169506 1.092035 47 H 6.795338 4.715393 3.510898 2.171531 1.092347 48 H 5.800486 4.242402 2.824867 2.173992 1.092278 16 17 18 19 20 16 C 0.000000 17 C 2.431311 0.000000 18 C 2.226556 1.365992 0.000000 19 C 7.734892 6.613660 5.702195 0.000000 20 C 3.596567 2.537506 1.474674 4.227602 0.000000 21 C 4.716926 3.034767 2.503541 3.719586 1.400249 22 C 5.972908 4.411621 3.775456 2.453553 2.420879 23 C 6.316434 5.202709 4.266760 1.435443 2.792160 24 C 5.538477 4.939345 3.764796 2.453800 2.421009 25 C 4.155866 3.756631 2.486851 3.720116 1.399861 26 C 3.866642 6.243135 5.748607 10.258997 6.749670 27 C 4.882224 7.240951 6.555071 10.498594 7.364233 28 C 6.137895 8.534809 7.909106 11.834462 8.745755 29 C 6.585738 8.991411 8.551406 12.879954 9.539383 30 C 5.874179 8.214103 7.955368 12.694236 9.079986 31 C 4.527781 6.848282 6.598242 11.451472 7.747382 32 H 6.812046 8.021213 7.118903 8.895868 7.198785 33 H 5.697772 7.609074 7.193411 11.234904 8.049723 34 H 2.453024 4.195336 3.175577 7.072122 3.772413 35 H 2.120046 4.267290 4.329109 9.790057 5.699081 36 H 3.489713 1.079778 2.208777 6.611394 2.940061 37 H 4.822883 2.753561 2.729222 4.584742 2.161139 38 H 6.859510 5.077123 4.648610 2.675370 3.403676 39 H 6.179925 5.875688 4.633383 2.675763 3.403982 40 H 3.778662 4.023029 2.686516 4.593606 2.150940 41 H 4.904153 7.143571 6.283640 9.740710 6.905742 42 H 7.650927 10.059219 9.629248 13.898617 10.611285 43 H 6.517768 8.773156 8.654877 13.585967 9.854569 44 H 3.356373 5.095717 4.951287 9.787998 6.059528 45 H 2.579429 3.930810 3.508994 8.029989 4.423349 46 H 2.771807 4.805834 4.202443 8.590610 5.102918 47 H 2.697421 4.501059 4.416717 9.468516 5.611695 48 H 3.440360 5.716491 5.412526 10.249773 6.538532 21 22 23 24 25 21 C 0.000000 22 C 1.385599 0.000000 23 C 2.407629 1.399688 0.000000 24 C 2.789238 2.426712 1.399146 0.000000 25 C 2.414396 2.789163 2.407570 1.386120 0.000000 26 C 8.005947 9.042537 8.998226 7.904945 6.702756 27 C 8.679054 9.581346 9.337912 8.132130 7.056941 28 C 10.062252 10.964653 10.698441 9.472516 8.421736 29 C 10.818418 11.820504 11.681166 10.510706 9.378428 30 C 10.293833 11.396459 11.419709 10.343352 9.121454 31 C 8.937333 10.064392 10.147816 9.122091 7.867792 32 H 7.957006 8.390616 8.114854 7.365995 6.877737 33 H 9.046848 10.005194 10.067544 9.182812 8.135382 34 H 5.091797 5.978454 5.818416 4.709339 3.526952 35 H 6.793364 8.061457 8.385717 7.534695 6.162448 36 H 2.942626 4.261971 5.272391 5.281501 4.281303 37 H 1.084398 2.133396 3.385684 3.873400 3.401981 38 H 2.146850 1.083862 2.157579 3.408488 3.873000 39 H 3.873214 3.408598 2.157024 1.083984 2.147641 40 H 3.395691 3.872715 3.390749 2.142438 1.083569 41 H 8.239252 9.026617 8.651245 7.392718 6.419368 42 H 11.896421 12.887363 12.720022 11.529917 10.419564 43 H 11.021414 12.176212 12.282819 11.252802 9.998165 44 H 6.996835 8.149176 8.469536 7.717630 6.493476 45 H 5.341654 6.429113 6.724680 6.024318 4.851571 46 H 6.461657 7.448818 7.319205 6.159543 4.928052 47 H 6.817021 7.974605 8.117503 7.145027 5.828650 48 H 7.844150 8.946301 8.938153 7.824768 6.542679 26 27 28 29 30 26 C 0.000000 27 C 1.393750 0.000000 28 C 2.405793 1.385309 0.000000 29 C 2.825212 2.428904 1.384947 0.000000 30 C 2.443019 2.785967 2.380729 1.390392 0.000000 31 C 1.394881 2.378959 2.720495 2.394063 1.384309 32 H 5.559937 5.492980 6.270526 7.037960 7.091376 33 H 3.049758 3.543403 3.918206 3.899798 3.446044 34 H 3.196778 3.609164 4.993508 5.876999 5.634944 35 H 2.758459 4.040162 4.998693 5.055741 4.099506 36 H 7.296781 8.316142 9.604966 10.031200 9.209411 37 H 8.304602 9.118418 10.487235 11.129021 10.480108 38 H 10.013852 10.597475 11.981661 12.807381 12.337616 39 H 8.132022 8.174773 9.462112 10.593105 10.567374 40 H 5.898352 6.137740 7.480804 8.486395 8.320442 41 H 2.146039 1.081635 2.145996 3.402902 3.867496 42 H 3.908191 3.404877 2.147691 1.083160 2.162223 43 H 3.410124 3.868861 3.377266 2.162205 1.083386 44 H 2.752624 3.992854 4.928399 4.987657 4.058988 45 H 3.461364 4.469164 5.690082 6.121653 5.430975 46 H 3.332389 3.678421 4.770666 5.476111 5.248272 47 H 4.010186 4.743009 5.666736 5.989940 5.425500 48 H 2.668775 3.205899 3.956682 4.270921 3.875591 31 32 33 34 35 31 C 0.000000 32 H 6.400050 0.000000 33 H 2.983946 4.162714 0.000000 34 H 4.434777 5.025121 4.939668 0.000000 35 H 2.823871 7.125646 4.718067 3.490930 0.000000 36 H 7.845938 8.835277 8.537899 5.235566 5.212360 37 H 9.101449 8.414757 9.218490 5.622268 6.806251 38 H 10.990911 9.137071 10.836915 6.999170 8.928223 39 H 9.422579 7.413873 9.462990 4.995972 8.072199 40 H 7.124792 6.524812 7.563187 2.752423 5.623877 41 H 3.367019 5.154857 4.126339 3.169587 4.522658 42 H 3.386792 7.796421 4.661797 6.930415 6.063025 43 H 2.135601 7.883945 3.961939 6.556510 4.572199 44 H 2.821629 5.160986 2.696256 3.633667 2.562707 45 H 4.113840 4.605328 3.796740 2.539846 3.070285 46 H 4.258932 7.389742 6.180090 2.647876 3.061400 47 H 4.432677 8.586426 6.758243 3.889059 2.512496 48 H 3.076758 7.833399 5.640788 3.742916 2.474042 36 37 38 39 40 36 H 0.000000 37 H 2.336601 0.000000 38 H 4.726896 2.457380 0.000000 39 H 6.291867 4.957343 4.303477 0.000000 40 H 4.747496 4.298107 4.956560 2.472107 0.000000 41 H 8.219307 8.790124 10.065059 7.332870 5.455461 42 H 11.095124 12.212090 13.878746 11.571551 9.507828 43 H 9.719415 11.123991 13.085601 11.529218 9.238675 44 H 5.985805 7.000196 8.945359 8.242331 6.075950 45 H 4.836325 5.447316 7.241110 6.598885 4.561296 46 H 5.816697 6.899143 8.475761 6.380805 4.040715 47 H 5.393029 7.007435 8.908430 7.556050 5.157850 48 H 6.714308 8.125854 9.936800 8.085814 5.700264 41 42 43 44 45 41 H 0.000000 42 H 4.287892 0.000000 43 H 4.950474 2.518489 0.000000 44 H 4.475671 5.984603 4.538784 0.000000 45 H 4.538538 7.176818 6.087522 1.771956 0.000000 46 H 3.518044 6.435988 6.082699 4.762080 4.411294 47 H 4.911892 6.909392 6.005919 4.906927 4.852997 48 H 3.563918 5.172152 4.573775 4.424156 4.756263 46 47 48 46 H 0.000000 47 H 1.775961 0.000000 48 H 1.774636 1.771161 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2319123 0.0729734 0.0655470 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.4769529902 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4344968401 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-13308.chk" B after Tr= -0.000005 0.000000 0.000001 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 6.00D-15 for 3665. Iteration 1 A*A^-1 deviation from orthogonality is 2.63D-15 for 3090 1622. Iteration 1 A^-1*A deviation from unit magnitude is 5.88D-15 for 3667. Iteration 1 A^-1*A deviation from orthogonality is 1.99D-15 for 3671 3670. Error on total polarization charges = 0.01037 SCF Done: E(RwB97XD) = -1794.99735037 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 0.000000909 0.000001575 -0.000000581 2 9 0.000000649 0.000001523 0.000001397 3 9 -0.000002513 -0.000000730 0.000000088 4 8 -0.000002890 0.000002174 -0.000002038 5 7 0.000002091 -0.000001247 0.000001297 6 7 -0.000000770 0.000001183 -0.000004535 7 7 0.000001672 0.000003056 -0.000003914 8 7 -0.000003518 -0.000000521 -0.000000419 9 7 0.000000343 -0.000002299 -0.000000916 10 6 0.000001297 -0.000006139 0.000001461 11 6 0.000002542 -0.000003566 0.000004184 12 6 0.000002780 -0.000000037 0.000000517 13 6 0.000002941 0.000002554 0.000002118 14 6 -0.000000580 -0.000001460 0.000001219 15 6 0.000000076 -0.000000286 0.000000660 16 6 -0.000001645 0.000003268 0.000001677 17 6 -0.000000255 0.000001556 0.000000448 18 6 0.000001079 0.000000281 -0.000000376 19 6 -0.000002771 -0.000003224 -0.000005129 20 6 0.000001122 0.000000905 0.000001007 21 6 -0.000000895 0.000000247 -0.000000235 22 6 0.000002085 -0.000001412 -0.000000301 23 6 0.000004662 -0.000002136 -0.000000007 24 6 -0.000000883 -0.000002990 0.000001314 25 6 0.000000247 -0.000001431 -0.000000730 26 6 0.000001026 -0.000001311 -0.000000203 27 6 -0.000001363 0.000000818 0.000000210 28 6 0.000001790 -0.000001354 -0.000000032 29 6 -0.000000897 0.000000874 0.000000284 30 6 -0.000001079 0.000002633 0.000000935 31 6 -0.000002809 0.000001603 0.000001481 32 1 0.000003803 -0.000001589 -0.000000443 33 1 0.000002534 -0.000000651 0.000000424 34 1 0.000001011 -0.000000713 -0.000000241 35 1 -0.000000218 0.000002918 0.000000185 36 1 0.000000595 0.000001151 0.000001397 37 1 0.000000613 -0.000000034 -0.000000592 38 1 0.000000847 -0.000001586 -0.000000976 39 1 -0.000002462 -0.000001683 -0.000000840 40 1 -0.000002040 -0.000000464 -0.000000997 41 1 -0.000001466 -0.000000584 -0.000000359 42 1 -0.000000651 0.000000610 -0.000000311 43 1 -0.000000118 0.000001861 0.000001450 44 1 -0.000000487 0.000000597 0.000000666 45 1 0.000001659 0.000000652 -0.000001664 46 1 -0.000003383 0.000001433 -0.000000674 47 1 -0.000002792 0.000001532 0.000000742 48 1 -0.000001887 0.000002440 0.000001354 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006139 RMS 0.000001823 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000003609 RMS 0.000000930 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= 3.45D-10 DEPred=-3.55D-12 R=-9.72D+01 Trust test=-9.72D+01 RLast= 1.21D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 ITU= 0 0 0 -1 0 0 -1 -1 -1 0 0 -1 0 0 -1 0 -1 0 0 -1 ITU= 0 -1 0 -1 -1 0 0 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 0 ITU= -1 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 -1 0 -1 0 ITU= -1 0 0 0 -1 0 0 -1 -1 0 0 0 -1 0 0 0 -1 0 0 -1 Eigenvalues --- 0.00042 0.00153 0.00328 0.00390 0.00470 Eigenvalues --- 0.00692 0.00815 0.00944 0.01028 0.01141 Eigenvalues --- 0.01215 0.01471 0.01619 0.01648 0.01726 Eigenvalues --- 0.01831 0.01924 0.01938 0.01984 0.02055 Eigenvalues --- 0.02098 0.02151 0.02191 0.02203 0.02285 Eigenvalues --- 0.02363 0.02453 0.02510 0.02552 0.02877 Eigenvalues --- 0.02925 0.03421 0.03519 0.03622 0.03916 Eigenvalues --- 0.04288 0.04701 0.04767 0.04826 0.04960 Eigenvalues --- 0.05348 0.05495 0.05696 0.06079 0.06756 Eigenvalues --- 0.07049 0.07586 0.07786 0.08137 0.08855 Eigenvalues --- 0.10428 0.11212 0.11707 0.12435 0.12551 Eigenvalues --- 0.13075 0.13396 0.14001 0.14513 0.14769 Eigenvalues --- 0.14909 0.15097 0.15430 0.15754 0.15881 Eigenvalues --- 0.16200 0.16575 0.16668 0.17603 0.18661 Eigenvalues --- 0.18869 0.19711 0.20095 0.20887 0.21161 Eigenvalues --- 0.21522 0.21558 0.21958 0.22089 0.22109 Eigenvalues --- 0.22723 0.23587 0.24240 0.24300 0.25309 Eigenvalues --- 0.26482 0.27282 0.27733 0.28134 0.29135 Eigenvalues --- 0.29335 0.30139 0.31167 0.31662 0.32373 Eigenvalues --- 0.32940 0.33214 0.33617 0.34149 0.34310 Eigenvalues --- 0.34520 0.34769 0.35015 0.35191 0.35379 Eigenvalues --- 0.35417 0.35531 0.35655 0.35707 0.35845 Eigenvalues --- 0.36285 0.36486 0.36748 0.37100 0.38199 Eigenvalues --- 0.38748 0.39489 0.40641 0.41402 0.42094 Eigenvalues --- 0.43163 0.44349 0.45175 0.45797 0.46034 Eigenvalues --- 0.46938 0.47838 0.48344 0.48398 0.49371 Eigenvalues --- 0.50676 0.51535 0.52779 0.53456 0.56707 Eigenvalues --- 0.59727 0.62605 1.23576 En-DIIS/RFO-DIIS IScMMF= 0 using points: 257 256 255 254 253 RFO step: Lambda=-4.22544179D-10. DidBck=T Rises=F RFO-DIIS coefs: 0.00512 0.93353 0.07467 -0.00557 -0.00775 Iteration 1 RMS(Cart)= 0.00002258 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27540 0.00000 -0.00001 0.00000 -0.00001 3.27539 R2 3.24657 0.00000 0.00000 0.00000 0.00000 3.24657 R3 2.55986 0.00000 0.00000 0.00000 0.00000 2.55986 R4 2.54147 0.00000 0.00000 0.00000 0.00000 2.54146 R5 2.65407 0.00000 -0.00001 0.00000 -0.00001 2.65406 R6 1.84110 0.00000 0.00000 0.00000 0.00000 1.84110 R7 2.55559 0.00000 -0.00001 0.00000 -0.00001 2.55558 R8 2.54013 0.00000 -0.00001 0.00000 -0.00001 2.54013 R9 2.73568 0.00000 0.00000 0.00000 0.00000 2.73568 R10 2.49454 0.00000 0.00000 0.00000 0.00000 2.49454 R11 2.56896 0.00000 0.00001 0.00000 0.00001 2.56897 R12 2.49730 0.00000 0.00000 0.00000 0.00000 2.49730 R13 2.46222 0.00000 0.00000 0.00000 0.00000 2.46222 R14 2.60716 0.00000 0.00000 0.00000 0.00000 2.60716 R15 2.19181 0.00000 0.00000 0.00000 0.00000 2.19182 R16 2.04248 0.00000 0.00000 0.00000 0.00000 2.04249 R17 2.04181 0.00000 0.00000 0.00000 0.00000 2.04181 R18 2.93580 0.00000 -0.00001 0.00000 -0.00001 2.93579 R19 2.06049 0.00000 0.00000 0.00000 0.00000 2.06050 R20 2.06040 0.00000 -0.00001 0.00000 -0.00001 2.06040 R21 2.95522 0.00000 0.00001 0.00000 0.00001 2.95522 R22 2.88413 0.00000 0.00000 0.00000 0.00000 2.88413 R23 2.90171 0.00000 0.00000 0.00000 0.00000 2.90171 R24 2.84684 0.00000 0.00000 0.00000 0.00000 2.84683 R25 2.06379 0.00000 0.00000 0.00000 0.00000 2.06379 R26 2.06365 0.00000 0.00000 0.00000 0.00000 2.06364 R27 2.06424 0.00000 0.00000 0.00000 0.00000 2.06424 R28 2.06411 0.00000 0.00000 0.00000 0.00000 2.06410 R29 2.58135 0.00000 0.00000 0.00000 0.00000 2.58135 R30 2.04049 0.00000 0.00000 0.00000 0.00000 2.04049 R31 2.78673 0.00000 0.00001 0.00000 0.00001 2.78674 R32 2.71259 0.00000 -0.00001 0.00000 -0.00001 2.71258 R33 2.64609 0.00000 0.00000 0.00000 0.00000 2.64609 R34 2.64535 0.00000 0.00000 0.00000 0.00000 2.64535 R35 2.61840 0.00000 0.00000 0.00000 0.00000 2.61841 R36 2.04922 0.00000 0.00000 0.00000 0.00000 2.04922 R37 2.64503 0.00000 0.00000 0.00000 0.00000 2.64503 R38 2.04820 0.00000 0.00000 0.00000 0.00000 2.04820 R39 2.64400 0.00000 -0.00001 0.00000 -0.00001 2.64400 R40 2.61939 0.00000 0.00000 0.00000 0.00000 2.61939 R41 2.04843 0.00000 0.00000 0.00000 0.00000 2.04843 R42 2.04765 0.00000 0.00000 0.00000 0.00000 2.04765 R43 2.63381 0.00000 0.00000 0.00000 0.00000 2.63380 R44 2.63594 0.00000 0.00000 0.00000 0.00000 2.63595 R45 2.61786 0.00000 0.00000 0.00000 0.00000 2.61785 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61717 0.00000 0.00000 0.00000 0.00000 2.61717 R48 2.62746 0.00000 0.00000 0.00000 0.00000 2.62746 R49 2.04688 0.00000 0.00000 0.00000 0.00000 2.04688 R50 2.61597 0.00000 0.00000 0.00000 0.00000 2.61597 R51 2.04730 0.00000 0.00000 0.00000 0.00000 2.04730 A1 1.56332 0.00000 0.00000 0.00000 0.00000 1.56332 A2 1.86062 0.00000 0.00001 0.00000 0.00001 1.86064 A3 1.91280 0.00000 0.00000 0.00000 0.00000 1.91280 A4 2.11298 0.00000 0.00000 0.00000 0.00000 2.11298 A5 2.25553 0.00000 0.00000 0.00000 0.00000 2.25553 A6 1.78837 0.00000 0.00001 0.00000 0.00001 1.78838 A7 1.78572 0.00000 -0.00001 0.00000 -0.00001 1.78572 A8 1.95766 0.00000 0.00000 0.00000 0.00000 1.95767 A9 2.00894 0.00000 0.00000 0.00000 0.00000 2.00893 A10 2.12276 0.00000 0.00001 0.00000 0.00001 2.12277 A11 2.15147 0.00000 0.00000 0.00000 0.00000 2.15146 A12 1.92893 0.00000 0.00001 0.00000 0.00001 1.92894 A13 2.14437 0.00000 0.00000 0.00000 0.00000 2.14437 A14 2.20986 0.00000 -0.00001 0.00000 -0.00001 2.20985 A15 1.95449 0.00000 0.00000 0.00000 0.00000 1.95449 A16 1.90063 0.00000 0.00001 0.00000 0.00001 1.90065 A17 1.86028 0.00000 0.00000 0.00000 0.00000 1.86028 A18 1.93134 0.00000 0.00000 0.00000 0.00000 1.93134 A19 1.91788 0.00000 -0.00001 0.00000 -0.00001 1.91787 A20 1.89709 0.00000 0.00000 0.00000 0.00000 1.89709 A21 1.91354 0.00000 0.00000 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-0.00001 0.00000 -0.00001 -3.11602 D88 0.01590 0.00000 0.00000 0.00000 0.00000 0.01590 D89 3.13797 0.00000 0.00001 0.00000 0.00001 3.13798 D90 0.00041 0.00000 -0.00001 0.00000 -0.00001 0.00040 D91 0.00603 0.00000 0.00000 0.00000 0.00000 0.00603 D92 -3.13153 0.00000 -0.00002 0.00000 -0.00002 -3.13155 D93 -3.14158 0.00000 0.00000 0.00000 0.00000 -3.14159 D94 0.00318 0.00000 -0.00001 0.00000 -0.00001 0.00317 D95 -0.00403 0.00000 0.00001 0.00000 0.00001 -0.00401 D96 3.14073 0.00000 0.00001 0.00000 0.00001 3.14074 D97 -0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00001 D98 -3.13507 0.00000 0.00000 0.00000 0.00000 -3.13507 D99 3.13841 0.00000 -0.00001 0.00000 -0.00001 3.13841 D100 0.00334 0.00000 0.00000 0.00000 0.00000 0.00335 D101 -3.10966 0.00000 0.00001 0.00000 0.00001 -3.10965 D102 0.02719 0.00000 0.00001 0.00000 0.00001 0.02720 D103 0.00176 0.00000 0.00000 0.00000 0.00000 0.00176 D104 3.13861 0.00000 0.00000 0.00000 0.00000 3.13861 D105 -0.02214 0.00000 -0.00001 0.00000 -0.00001 -0.02215 D106 3.10873 0.00000 -0.00002 0.00000 -0.00002 3.10872 D107 -3.13280 0.00000 0.00000 0.00000 0.00000 -3.13280 D108 -0.00193 0.00000 -0.00001 0.00000 -0.00001 -0.00193 D109 3.13916 0.00000 0.00001 0.00000 0.00001 3.13917 D110 -0.00044 0.00000 0.00001 0.00000 0.00001 -0.00043 D111 0.00235 0.00000 0.00001 0.00000 0.00001 0.00235 D112 -3.13725 0.00000 0.00000 0.00000 0.00000 -3.13725 D113 -3.14042 0.00000 -0.00001 0.00000 -0.00001 -3.14042 D114 0.00063 0.00000 0.00000 0.00000 0.00000 0.00062 D115 -0.00083 0.00000 0.00000 0.00000 0.00000 -0.00083 D116 3.14022 0.00000 0.00000 0.00000 0.00000 3.14022 D117 0.00069 0.00000 -0.00001 0.00000 -0.00001 0.00069 D118 3.14116 0.00000 0.00000 0.00000 0.00000 3.14116 D119 -3.14034 0.00000 -0.00001 0.00000 -0.00001 -3.14035 D120 0.00012 0.00000 0.00000 0.00000 0.00000 0.00012 D121 3.13176 0.00000 0.00001 0.00000 0.00001 3.13176 D122 0.00070 0.00000 0.00001 0.00000 0.00001 0.00071 D123 -0.00873 0.00000 0.00000 0.00000 0.00000 -0.00873 D124 -3.13979 0.00000 0.00001 0.00000 0.00000 -3.13978 Item Value Threshold Converged? Maximum Force 0.000004 0.000002 NO RMS Force 0.000001 0.000001 YES Maximum Displacement 0.000095 0.000006 NO RMS Displacement 0.000023 0.000004 NO Predicted change in Energy=-5.279800D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992905 7.927689 6.677243 2 9 0 -2.007025 10.812339 2.835652 3 9 0 2.412033 9.469453 -0.000110 4 8 0 1.072981 8.393435 4.471211 5 7 0 1.117250 11.169694 5.084441 6 7 0 2.151755 10.906547 5.914756 7 7 0 2.699665 12.550837 4.462379 8 7 0 -0.511389 7.358180 6.486222 9 7 0 3.789813 4.281905 11.978584 10 6 0 3.071509 11.759315 5.503196 11 6 0 1.464079 12.145302 4.227287 12 6 0 -0.104892 10.396143 5.145311 13 6 0 -0.064488 9.169024 4.193430 14 6 0 -1.365203 8.319446 4.372159 15 6 0 -1.373768 7.104244 3.433530 16 6 0 -1.499389 7.859306 5.800356 17 6 0 -2.209265 7.235658 8.040536 18 6 0 -0.890949 7.007098 7.765325 19 6 0 2.997866 4.744255 11.268427 20 6 0 0.109685 6.428973 8.681391 21 6 0 -0.108384 6.398466 10.064218 22 6 0 0.832840 5.843627 10.916357 23 6 0 2.017522 5.316178 10.389615 24 6 0 2.251280 5.348913 9.010526 25 6 0 1.300594 5.902580 8.167331 26 6 0 0.062453 9.652386 2.751353 27 6 0 1.187978 9.325461 1.997133 28 6 0 1.313256 9.799685 0.701565 29 6 0 0.352937 10.600272 0.105804 30 6 0 -0.775604 10.932581 0.846859 31 6 0 -0.899271 10.457748 2.141291 32 1 0 4.042582 11.816641 5.974301 33 1 0 0.794619 12.524699 3.468795 34 1 0 0.904676 7.946527 5.320414 35 1 0 -2.219802 8.957038 4.135844 36 1 0 -2.757781 7.022041 8.945754 37 1 0 -1.011554 6.825599 10.485835 38 1 0 0.658262 5.825483 11.985913 39 1 0 3.169993 4.940410 8.605424 40 1 0 1.475406 5.924239 7.098176 41 1 0 1.961290 8.705441 2.430142 42 1 0 0.485440 10.953809 -0.909427 43 1 0 -1.558931 11.555854 0.432548 44 1 0 -0.946217 11.045173 4.900698 45 1 0 -0.210296 10.061440 6.177614 46 1 0 -0.494592 6.482329 3.614652 47 1 0 -2.270373 6.502885 3.599938 48 1 0 -1.365051 7.426657 2.389958 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.904180 0.000000 3 F 8.727969 5.419683 0.000000 4 O 4.649186 4.244124 4.789946 0.000000 5 N 5.471836 3.865986 5.515428 2.843523 0.000000 6 N 5.993539 5.175443 6.092506 3.092459 1.352357 7 N 7.660579 5.274614 5.430604 4.464321 2.190560 8 N 2.553184 5.243548 7.421346 2.764462 4.375511 9 N 9.348862 12.642907 13.126234 8.980340 10.105120 10 C 7.268897 5.814126 5.997062 4.048241 2.083779 11 C 6.607212 3.970139 5.092119 3.780074 1.344178 12 C 4.096426 3.020903 5.802501 2.419221 1.447659 13 C 4.035575 2.884006 4.879466 1.404470 2.488592 14 C 2.848912 2.997883 5.891245 2.441317 3.846275 15 C 3.717706 3.808994 5.631730 2.953875 5.045648 16 C 1.733262 4.215159 7.178941 2.944318 4.279954 17 C 1.718012 6.318572 9.539298 4.985345 5.939768 18 C 2.539612 6.326702 8.790612 4.078007 5.342959 19 C 8.191615 11.531793 12.233177 7.951342 9.113982 20 C 3.986078 7.607037 9.482288 4.744751 6.035534 21 C 4.704315 8.679820 10.820081 6.054523 7.004639 22 C 6.078628 9.902056 11.610758 6.935351 7.903108 23 C 6.760626 10.171878 11.196058 6.737149 7.951038 24 C 6.292517 9.279615 9.909402 5.591322 7.112079 25 C 4.975496 7.966987 8.981368 4.462899 6.105761 26 C 5.265207 2.373886 3.622781 2.358821 2.976259 27 C 6.429385 3.622425 2.346918 2.646311 3.596897 28 C 7.599745 4.074808 1.344884 4.030571 4.596188 29 C 7.843544 3.614757 2.351563 4.944226 5.069048 30 C 6.923813 2.342254 3.608204 4.795879 4.647173 31 C 5.599943 1.354619 4.065349 3.685063 3.638043 32 H 8.069458 6.888939 6.622806 4.774531 3.125373 33 H 6.765499 3.343988 4.897332 4.260242 2.133177 34 H 4.127042 4.781728 5.735800 0.974268 3.238777 35 H 2.848852 2.275503 6.230777 3.357461 4.114803 36 H 2.453899 7.229338 10.618158 6.047892 6.865029 37 H 4.432350 8.683914 11.343102 6.555845 7.251071 38 H 6.777334 10.756382 12.649860 7.952176 8.740799 39 H 7.114986 9.724779 9.754073 5.780359 7.444129 40 H 4.914957 7.361383 7.989460 3.627647 5.630116 41 H 6.571668 4.511206 2.587084 2.247755 3.718905 42 H 8.877716 4.500890 2.596523 5.987652 6.030941 43 H 7.363158 2.555096 4.506531 5.765298 5.380630 44 H 4.130829 2.333226 6.146435 3.360555 2.075370 45 H 3.541954 3.867918 6.737309 2.709401 2.045881 46 H 4.208337 4.652233 5.517053 2.615971 5.170078 47 H 3.467265 4.384618 6.609524 3.938441 5.954733 48 H 4.613216 3.474711 4.914448 3.348175 5.237594 6 7 8 9 10 6 N 0.000000 7 N 2.261259 0.000000 8 N 4.473233 6.431990 0.000000 9 N 9.129027 11.227511 7.624294 0.000000 10 C 1.320054 1.359440 5.759643 9.917574 0.000000 11 C 2.203398 1.321514 5.649938 11.283823 2.088243 12 C 2.438240 3.602033 3.345519 9.962242 3.475031 13 C 3.300558 4.376018 2.955634 9.967357 4.273122 14 C 4.630517 5.868216 2.474326 10.036614 5.726811 15 C 5.748330 6.878718 3.182312 10.375264 6.761190 16 C 4.757060 6.436824 1.302951 8.885041 6.015936 17 C 6.083819 8.071674 2.305143 7.760272 7.401901 18 C 5.280943 7.384782 1.379648 6.862052 6.588010 19 C 8.206798 10.361174 6.482049 1.159859 9.080439 20 C 5.645617 7.873073 2.463316 5.387460 6.876473 21 C 6.530624 8.781652 3.726328 4.831208 7.723557 22 C 7.238004 9.493447 4.871028 3.508702 8.325221 23 C 7.162025 9.377512 5.079531 2.595296 8.154875 24 C 6.362468 8.529619 4.247542 3.509267 7.353053 25 C 5.553220 7.738436 2.868481 4.832023 6.673462 26 C 3.993146 4.275922 4.420625 11.308274 4.589794 27 C 4.333183 4.331937 5.187482 11.482002 4.665170 28 C 5.394959 4.861552 6.538542 12.796499 5.476063 29 C 6.088800 5.318983 7.208881 13.881527 6.153525 30 C 5.852665 5.269557 6.681958 13.747357 6.096330 31 C 4.873317 4.766635 5.351280 12.526008 5.363169 32 H 2.099296 2.151366 6.393637 9.637819 1.080837 33 H 3.231557 2.148743 6.124005 12.220121 3.147830 34 H 3.266523 5.015763 1.926266 8.129250 4.389297 35 H 5.106429 6.101080 3.316519 10.930733 6.141692 36 H 6.955564 8.969501 3.347919 7.718639 8.262783 37 H 6.896044 9.101292 4.065798 5.634874 8.114163 38 H 8.056468 10.295692 5.827850 3.491318 9.113711 39 H 6.623541 8.677824 4.887658 3.492279 7.492061 40 H 5.165397 7.235885 2.525477 5.645540 6.256166 41 H 4.125977 4.411604 4.937716 10.681007 4.472404 42 H 7.024835 6.025744 8.283588 14.884018 6.961202 43 H 6.651722 5.946863 7.440752 14.657093 6.869778 44 H 3.262661 3.968829 4.036939 10.875120 4.124939 45 H 2.522416 4.196069 2.737428 9.113460 3.756043 46 H 5.645116 6.910044 3.002218 9.651599 6.643061 47 H 6.656263 7.875456 3.486573 10.576404 7.732280 48 H 6.074682 6.861054 4.184831 11.331542 6.938822 11 12 13 14 15 11 C 0.000000 12 C 2.522696 0.000000 13 C 3.346027 1.553554 0.000000 14 C 4.760568 2.549278 1.563837 0.000000 15 C 5.839152 3.921331 2.560269 1.535517 0.000000 16 C 5.443019 2.968038 2.521213 1.506480 2.487521 17 C 7.220729 4.774870 4.810218 3.917145 4.683996 18 C 6.668209 4.355226 4.256219 3.668890 4.359702 19 C 10.329842 8.891765 8.888879 8.909369 9.277194 20 C 7.372235 5.318679 5.261180 4.931395 5.495149 21 C 8.340775 6.338539 6.491846 6.137531 6.787145 22 C 9.211581 7.410109 7.553887 7.334003 7.902592 23 C 9.215070 7.603513 7.587615 7.528095 7.942615 24 C 8.348052 6.779821 6.569661 6.589193 6.879320 25 C 7.383918 5.594650 5.322123 5.229823 5.568221 26 C 3.218317 2.512411 1.526217 2.538098 3.003519 27 C 3.605735 3.567758 2.533153 3.629263 3.682335 28 C 4.237379 4.702529 3.806446 4.778965 4.684990 29 C 4.539646 5.064376 4.351023 5.133806 5.126157 30 C 4.232513 4.383412 3.849072 4.427623 4.658845 31 C 3.575562 3.107888 2.562995 3.125092 3.625054 32 H 3.131892 4.461679 5.200904 6.636367 7.615711 33 H 1.080477 2.854921 3.538886 4.813009 5.838191 34 H 4.374651 2.655279 1.924544 2.488092 3.075886 35 H 4.872820 2.750071 2.166479 1.092112 2.154499 36 H 8.144682 5.732866 5.869237 4.953817 5.683912 37 H 8.578894 6.487837 6.781072 6.303466 7.067096 38 H 10.039209 8.262395 8.510254 8.263383 8.882996 39 H 8.601668 7.243085 6.914386 7.064447 7.216400 40 H 6.851551 5.129225 4.619248 4.608388 4.789555 41 H 3.912748 3.807850 2.725412 3.871173 3.833175 42 H 5.363136 6.108955 5.433877 6.185458 6.094020 43 H 4.887340 5.066488 4.698357 5.102197 5.371873 44 H 2.733733 1.090368 2.190344 2.807934 4.226855 45 H 3.309046 1.090315 2.180517 2.761888 4.198651 46 H 6.023369 4.220512 2.781780 2.169511 1.092032 47 H 6.795335 4.715394 3.510905 2.171532 1.092348 48 H 5.800463 4.242383 2.824857 2.173981 1.092277 16 17 18 19 20 16 C 0.000000 17 C 2.431309 0.000000 18 C 2.226558 1.365993 0.000000 19 C 7.734897 6.613666 5.702198 0.000000 20 C 3.596572 2.537511 1.474677 4.227602 0.000000 21 C 4.716934 3.034778 2.503547 3.719586 1.400248 22 C 5.972915 4.411632 3.775462 2.453550 2.420879 23 C 6.316443 5.202720 4.266768 1.435438 2.792165 24 C 5.538482 4.939347 3.764799 2.453796 2.421010 25 C 4.155870 3.756632 2.486852 3.720113 1.399861 26 C 3.866640 6.243135 5.748604 10.258993 6.749665 27 C 4.882219 7.240943 6.555058 10.498573 7.364215 28 C 6.137892 8.534804 7.909094 11.834435 8.745736 29 C 6.585737 8.991411 8.551399 12.879936 9.539371 30 C 5.874182 8.214110 7.955369 12.694232 9.079984 31 C 4.527781 6.848287 6.598243 11.451475 7.747382 32 H 6.812063 8.021242 7.118933 8.895945 7.198819 33 H 5.697767 7.609079 7.193416 11.234940 8.049731 34 H 2.453055 4.195357 3.175593 7.072118 3.772420 35 H 2.120050 4.267303 4.329117 9.790063 5.699089 36 H 3.489712 1.079779 2.208777 6.611398 2.940064 37 H 4.822888 2.753571 2.729224 4.584745 2.161136 38 H 6.859519 5.077135 4.648615 2.675366 3.403675 39 H 6.179926 5.875685 4.633380 2.675760 3.403979 40 H 3.778654 4.023017 2.686505 4.593608 2.150935 41 H 4.904140 7.143550 6.283615 9.740676 6.905712 42 H 7.650927 10.059220 9.629242 13.898596 10.611273 43 H 6.517775 8.773170 8.654884 13.585969 9.854573 44 H 3.356357 5.095711 4.951282 9.788019 6.059527 45 H 2.579434 3.930827 3.509006 8.030015 4.423360 46 H 2.771820 4.805836 4.202449 8.590602 5.102925 47 H 2.697431 4.501066 4.416728 9.468518 5.611711 48 H 3.440356 5.716486 5.412520 10.249758 6.538528 21 22 23 24 25 21 C 0.000000 22 C 1.385601 0.000000 23 C 2.407635 1.399689 0.000000 24 C 2.789237 2.426706 1.399143 0.000000 25 C 2.414395 2.789159 2.407571 1.386120 0.000000 26 C 8.005946 9.042534 8.998224 7.904941 6.702750 27 C 8.679039 9.581328 9.337893 8.132111 7.056922 28 C 10.062237 10.964632 10.698418 9.472492 8.421713 29 C 10.818410 11.820492 11.681150 10.510688 9.378411 30 C 10.293837 11.396461 11.419708 10.343347 9.121448 31 C 8.937340 10.064397 10.147821 9.122092 7.867790 32 H 7.957045 8.390665 8.114917 7.366066 6.877790 33 H 9.046864 10.005217 10.067573 9.182840 8.135399 34 H 5.091803 5.978455 5.818416 4.709339 3.526955 35 H 6.793378 8.061470 8.385727 7.534698 6.162450 36 H 2.942637 4.261983 5.272401 5.281501 4.281302 37 H 1.084398 2.133403 3.385691 3.873400 3.401978 38 H 2.146850 1.083862 2.157578 3.408482 3.872996 39 H 3.873211 3.408591 2.157019 1.083981 2.147638 40 H 3.395687 3.872711 3.390752 2.142443 1.083569 41 H 8.239223 9.026584 8.651212 7.392688 6.419337 42 H 11.896413 12.887350 12.720004 11.529897 10.419545 43 H 11.021425 12.176221 12.282824 11.252802 9.998163 44 H 6.996841 8.149188 8.469553 7.717645 6.493482 45 H 5.341672 6.429134 6.724704 6.024339 4.851585 46 H 6.461663 7.448820 7.319204 6.159538 4.928052 47 H 6.817038 7.974618 8.117514 7.145031 5.828658 48 H 7.844148 8.946295 8.938145 7.824755 6.542669 26 27 28 29 30 26 C 0.000000 27 C 1.393749 0.000000 28 C 2.405792 1.385308 0.000000 29 C 2.825208 2.428902 1.384949 0.000000 30 C 2.443018 2.785968 2.380735 1.390395 0.000000 31 C 1.394882 2.378963 2.720502 2.394065 1.384310 32 H 5.559929 5.492960 6.270492 7.037918 7.091342 33 H 3.049749 3.543394 3.918194 3.899771 3.446010 34 H 3.196774 3.609143 4.993485 5.876984 5.634940 35 H 2.758444 4.040147 4.998683 5.055733 4.099500 36 H 7.296783 8.316135 9.604962 10.031203 9.209422 37 H 8.304603 9.118406 10.487224 11.129018 10.480116 38 H 10.013853 10.597460 11.981644 12.807374 12.337623 39 H 8.132015 8.174752 9.462083 10.593082 10.567364 40 H 5.898338 6.137717 7.480776 8.486371 8.320427 41 H 2.146034 1.081634 2.145996 3.402901 3.867496 42 H 3.908187 3.404874 2.147690 1.083161 2.162226 43 H 3.410123 3.868862 3.377271 2.162207 1.083386 44 H 2.752627 3.992855 4.928405 4.987660 4.058990 45 H 3.461355 4.469145 5.690065 6.121638 5.430967 46 H 3.332393 3.678425 4.770664 5.476109 5.248274 47 H 4.010179 4.743007 5.666732 5.989934 5.425494 48 H 2.668754 3.205889 3.956673 4.270910 3.875578 31 32 33 34 35 31 C 0.000000 32 H 6.400036 0.000000 33 H 2.983926 4.162712 0.000000 34 H 4.434780 5.025118 4.939663 0.000000 35 H 2.823858 7.125637 4.718039 3.490945 0.000000 36 H 7.845945 8.835307 8.537908 5.235585 5.212376 37 H 9.101458 8.414792 9.218506 5.622277 6.806268 38 H 10.990921 9.137126 10.836945 6.999173 8.928240 39 H 9.422576 7.413958 9.463023 4.995968 8.072195 40 H 7.124781 6.524867 7.563197 2.752421 5.623864 41 H 3.367020 5.154843 4.126336 3.169551 4.522638 42 H 3.386795 7.796374 4.661771 6.930398 6.063018 43 H 2.135602 7.883907 3.961900 6.556511 4.572199 44 H 2.821631 5.160998 2.696267 3.633672 2.562680 45 H 4.113836 4.605327 3.796735 2.539845 3.070284 46 H 4.258933 7.389775 6.180095 2.647914 3.061401 47 H 4.432664 8.586443 6.758226 3.889097 2.512493 48 H 3.076735 7.833388 5.640753 3.742926 2.474023 36 37 38 39 40 36 H 0.000000 37 H 2.336611 0.000000 38 H 4.726908 2.457386 0.000000 39 H 6.291861 4.957340 4.303470 0.000000 40 H 4.747482 4.298099 4.956556 2.472112 0.000000 41 H 8.219286 8.790097 10.065028 7.332839 5.455429 42 H 11.095128 12.212088 13.878738 11.571524 9.507802 43 H 9.719434 11.124007 13.085616 11.529212 9.238663 44 H 5.985802 7.000202 8.945377 8.242348 6.075947 45 H 4.836345 5.447335 7.241137 6.598906 4.561300 46 H 5.816697 6.899149 8.475761 6.380792 4.040706 47 H 5.393036 7.007450 8.908442 7.556044 5.157845 48 H 6.714304 8.125852 9.936795 8.085794 5.700243 41 42 43 44 45 41 H 0.000000 42 H 4.287891 0.000000 43 H 4.950474 2.518493 0.000000 44 H 4.475666 5.984609 4.538787 0.000000 45 H 4.538509 7.176804 6.087518 1.771954 0.000000 46 H 3.518046 6.435983 6.082702 4.762082 4.411308 47 H 4.911889 6.909385 6.005915 4.906908 4.853004 48 H 3.563909 5.172142 4.573764 4.424127 4.756247 46 47 48 46 H 0.000000 47 H 1.775962 0.000000 48 H 1.774635 1.771162 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2319117 0.0729733 0.0655470 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.4771007213 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4346445103 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-13308.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= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 8.22D-15 for 912. Iteration 1 A*A^-1 deviation from orthogonality is 2.51D-15 for 1364 734. Iteration 1 A^-1*A deviation from unit magnitude is 8.22D-15 for 912. Iteration 1 A^-1*A deviation from orthogonality is 2.37D-15 for 3670 3580. Error on total polarization charges = 0.01037 SCF Done: E(RwB97XD) = -1794.99735037 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 0.000000197 0.000001882 0.000001351 2 9 0.000000325 0.000001909 0.000001300 3 9 -0.000001583 -0.000000584 -0.000000721 4 8 -0.000000486 -0.000000393 -0.000000311 5 7 0.000001624 -0.000000582 0.000000251 6 7 0.000001911 -0.000001348 -0.000000224 7 7 0.000002240 -0.000001197 -0.000000414 8 7 -0.000000247 0.000000470 0.000000074 9 7 -0.000000162 -0.000003115 -0.000002083 10 6 0.000001677 -0.000001817 -0.000000726 11 6 0.000001815 -0.000000470 -0.000000001 12 6 0.000001046 0.000000300 0.000000398 13 6 -0.000000080 0.000000440 0.000000353 14 6 -0.000000516 0.000001191 0.000000629 15 6 -0.000001719 0.000001430 0.000000460 16 6 -0.000000186 0.000001163 0.000000503 17 6 0.000000144 0.000001234 0.000000997 18 6 -0.000000240 0.000000416 0.000000284 19 6 0.000000136 -0.000002519 -0.000001373 20 6 0.000000022 -0.000000297 -0.000000294 21 6 0.000000580 -0.000000423 -0.000000023 22 6 0.000000350 -0.000001061 -0.000000571 23 6 -0.000000246 -0.000001725 -0.000001170 24 6 -0.000000510 -0.000001727 -0.000001178 25 6 -0.000000737 -0.000000885 -0.000000857 26 6 -0.000000297 0.000000627 0.000000075 27 6 -0.000000875 0.000000037 -0.000000307 28 6 -0.000001163 0.000000075 -0.000000014 29 6 -0.000000833 0.000000758 0.000000297 30 6 -0.000000228 0.000001342 0.000000733 31 6 0.000000016 0.000001063 0.000000706 32 1 0.000002209 -0.000002426 -0.000001070 33 1 0.000001806 0.000000003 0.000000349 34 1 -0.000000525 -0.000000276 -0.000000347 35 1 -0.000000229 0.000001764 0.000001118 36 1 0.000000488 0.000001451 0.000000999 37 1 0.000000883 0.000000131 0.000000299 38 1 0.000000905 -0.000001156 -0.000000561 39 1 -0.000000965 -0.000002232 -0.000001605 40 1 -0.000001006 -0.000000951 -0.000000871 41 1 -0.000001128 -0.000000572 -0.000000611 42 1 -0.000000980 0.000000794 0.000000292 43 1 -0.000000102 0.000001921 0.000001193 44 1 0.000001308 0.000000845 0.000000876 45 1 0.000001271 0.000000294 0.000000437 46 1 -0.000001985 0.000000801 0.000000071 47 1 -0.000002011 0.000001899 0.000000733 48 1 -0.000001913 0.000001519 0.000000554 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003115 RMS 0.000001082 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000000300 RMS 0.000000065 Search for a local minimum. Step number 258 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 DE= -3.50D-10 DEPred=-5.28D-10 R= 6.62D-01 Trust test= 6.62D-01 RLast= 1.18D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 ITU= -1 0 0 0 -1 0 0 -1 -1 -1 0 0 -1 0 0 -1 0 -1 0 0 ITU= -1 0 -1 0 -1 -1 0 0 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 ITU= 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 -1 0 -1 ITU= 0 -1 0 0 0 -1 0 0 -1 -1 0 0 0 -1 0 0 0 -1 0 0 Eigenvalues --- 0.00045 0.00135 0.00197 0.00413 0.00458 Eigenvalues --- 0.00647 0.00853 0.01056 0.01210 0.01378 Eigenvalues --- 0.01458 0.01610 0.01626 0.01752 0.01821 Eigenvalues --- 0.01897 0.01984 0.02045 0.02077 0.02156 Eigenvalues --- 0.02207 0.02212 0.02282 0.02300 0.02371 Eigenvalues --- 0.02436 0.02543 0.02622 0.02820 0.02973 Eigenvalues --- 0.03095 0.03241 0.03673 0.03817 0.04003 Eigenvalues --- 0.04345 0.04576 0.04888 0.05080 0.05167 Eigenvalues --- 0.05496 0.05781 0.05870 0.06474 0.06857 Eigenvalues --- 0.07599 0.07885 0.08141 0.08691 0.10448 Eigenvalues --- 0.10636 0.11019 0.12153 0.12483 0.12881 Eigenvalues --- 0.13135 0.13519 0.13926 0.14771 0.14822 Eigenvalues --- 0.15324 0.15531 0.15776 0.15838 0.16059 Eigenvalues --- 0.16694 0.17056 0.17365 0.18196 0.19041 Eigenvalues --- 0.20124 0.20203 0.20259 0.20861 0.21186 Eigenvalues --- 0.21460 0.21659 0.21871 0.22447 0.22538 Eigenvalues --- 0.23139 0.24069 0.24502 0.25749 0.26153 Eigenvalues --- 0.27249 0.27675 0.27956 0.28649 0.29347 Eigenvalues --- 0.30471 0.31023 0.31327 0.31963 0.33013 Eigenvalues --- 0.33613 0.33808 0.34107 0.34307 0.34425 Eigenvalues --- 0.34712 0.34867 0.35179 0.35388 0.35447 Eigenvalues --- 0.35522 0.35615 0.35686 0.36099 0.36188 Eigenvalues --- 0.36764 0.37211 0.37670 0.38038 0.38445 Eigenvalues --- 0.38915 0.40205 0.41164 0.42070 0.43352 Eigenvalues --- 0.43621 0.44980 0.45406 0.46181 0.46421 Eigenvalues --- 0.47124 0.48407 0.48801 0.49398 0.49982 Eigenvalues --- 0.51374 0.51929 0.52988 0.56711 0.58583 Eigenvalues --- 0.60184 0.82180 1.21995 En-DIIS/RFO-DIIS IScMMF= 0 using points: 258 257 256 255 254 RFO step: Lambda=-1.48066846D-12. DidBck=T Rises=F RFO-DIIS coefs: 0.54349 0.01195 0.43825 0.07014 -0.06383 Iteration 1 RMS(Cart)= 0.00000160 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27539 0.00000 0.00000 0.00000 0.00000 3.27539 R2 3.24657 0.00000 0.00000 0.00000 0.00000 3.24657 R3 2.55986 0.00000 0.00000 0.00000 0.00000 2.55986 R4 2.54146 0.00000 0.00000 0.00000 0.00000 2.54146 R5 2.65406 0.00000 0.00000 0.00000 0.00000 2.65406 R6 1.84110 0.00000 0.00000 0.00000 0.00000 1.84110 R7 2.55558 0.00000 0.00000 0.00000 0.00000 2.55558 R8 2.54013 0.00000 0.00000 0.00000 0.00000 2.54013 R9 2.73568 0.00000 0.00000 0.00000 0.00000 2.73568 R10 2.49454 0.00000 0.00000 0.00000 0.00000 2.49454 R11 2.56897 0.00000 0.00000 0.00000 0.00000 2.56897 R12 2.49730 0.00000 0.00000 0.00000 0.00000 2.49730 R13 2.46222 0.00000 0.00000 0.00000 0.00000 2.46222 R14 2.60716 0.00000 0.00000 0.00000 0.00000 2.60716 R15 2.19182 0.00000 0.00000 0.00000 0.00000 2.19181 R16 2.04249 0.00000 0.00000 0.00000 0.00000 2.04249 R17 2.04181 0.00000 0.00000 0.00000 0.00000 2.04181 R18 2.93579 0.00000 0.00000 0.00000 0.00000 2.93579 R19 2.06050 0.00000 0.00000 0.00000 0.00000 2.06050 R20 2.06040 0.00000 0.00000 0.00000 0.00000 2.06040 R21 2.95522 0.00000 0.00000 0.00000 0.00000 2.95522 R22 2.88413 0.00000 0.00000 0.00000 0.00000 2.88413 R23 2.90171 0.00000 0.00000 0.00000 0.00000 2.90171 R24 2.84683 0.00000 0.00000 0.00000 0.00000 2.84683 R25 2.06379 0.00000 0.00000 0.00000 0.00000 2.06379 R26 2.06364 0.00000 0.00000 0.00000 0.00000 2.06364 R27 2.06424 0.00000 0.00000 0.00000 0.00000 2.06424 R28 2.06410 0.00000 0.00000 0.00000 0.00000 2.06410 R29 2.58135 0.00000 0.00000 0.00000 0.00000 2.58135 R30 2.04049 0.00000 0.00000 0.00000 0.00000 2.04049 R31 2.78674 0.00000 0.00000 0.00000 0.00000 2.78674 R32 2.71258 0.00000 0.00000 0.00000 0.00000 2.71258 R33 2.64609 0.00000 0.00000 0.00000 0.00000 2.64609 R34 2.64535 0.00000 0.00000 0.00000 0.00000 2.64535 R35 2.61841 0.00000 0.00000 0.00000 0.00000 2.61841 R36 2.04922 0.00000 0.00000 0.00000 0.00000 2.04922 R37 2.64503 0.00000 0.00000 0.00000 0.00000 2.64503 R38 2.04820 0.00000 0.00000 0.00000 0.00000 2.04820 R39 2.64400 0.00000 0.00000 0.00000 0.00000 2.64400 R40 2.61939 0.00000 0.00000 0.00000 0.00000 2.61939 R41 2.04843 0.00000 0.00000 0.00000 0.00000 2.04843 R42 2.04765 0.00000 0.00000 0.00000 0.00000 2.04765 R43 2.63380 0.00000 0.00000 0.00000 0.00000 2.63380 R44 2.63595 0.00000 0.00000 0.00000 0.00000 2.63594 R45 2.61785 0.00000 0.00000 0.00000 0.00000 2.61785 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61717 0.00000 0.00000 0.00000 0.00000 2.61717 R48 2.62746 0.00000 0.00000 0.00000 0.00000 2.62747 R49 2.04688 0.00000 0.00000 0.00000 0.00000 2.04688 R50 2.61597 0.00000 0.00000 0.00000 0.00000 2.61597 R51 2.04730 0.00000 0.00000 0.00000 0.00000 2.04730 A1 1.56332 0.00000 0.00000 0.00000 0.00000 1.56332 A2 1.86064 0.00000 0.00000 0.00000 0.00000 1.86064 A3 1.91280 0.00000 0.00000 0.00000 0.00000 1.91280 A4 2.11298 0.00000 0.00000 0.00000 0.00000 2.11298 A5 2.25553 0.00000 0.00000 0.00000 0.00000 2.25553 A6 1.78838 0.00000 0.00000 0.00000 0.00000 1.78838 A7 1.78572 0.00000 0.00000 0.00000 0.00000 1.78572 A8 1.95767 0.00000 0.00000 0.00000 0.00000 1.95767 A9 2.00893 0.00000 0.00000 0.00000 0.00000 2.00893 A10 2.12277 0.00000 0.00000 0.00000 0.00000 2.12277 A11 2.15146 0.00000 0.00000 0.00000 0.00000 2.15146 A12 1.92894 0.00000 0.00000 0.00000 0.00000 1.92894 A13 2.14437 0.00000 0.00000 0.00000 0.00000 2.14437 A14 2.20985 0.00000 0.00000 0.00000 0.00000 2.20985 A15 1.95449 0.00000 0.00000 0.00000 0.00000 1.95449 A16 1.90065 0.00000 0.00000 0.00000 0.00000 1.90065 A17 1.86028 0.00000 0.00000 0.00000 0.00000 1.86028 A18 1.93134 0.00000 0.00000 0.00000 0.00000 1.93134 A19 1.91787 0.00000 0.00000 0.00000 0.00000 1.91787 A20 1.89709 0.00000 0.00000 0.00000 0.00000 1.89709 A21 1.91354 0.00000 0.00000 0.00000 0.00000 1.91354 A22 1.92945 0.00000 0.00000 0.00000 0.00000 1.92945 A23 1.86964 0.00000 0.00000 0.00000 0.00000 1.86964 A24 1.91501 0.00000 0.00000 0.00000 0.00000 1.91501 A25 1.90809 0.00000 0.00000 0.00000 0.00000 1.90809 A26 1.92754 0.00000 0.00000 0.00000 0.00000 1.92754 A27 1.94412 0.00000 0.00000 0.00000 0.00000 1.94412 A28 1.92663 0.00000 0.00000 0.00000 0.00000 1.92663 A29 1.88490 0.00000 0.00000 0.00000 0.00000 1.88490 A30 1.91484 0.00000 0.00000 0.00000 0.00000 1.91484 A31 1.90222 0.00000 0.00000 0.00000 0.00000 1.90222 A32 1.88995 0.00000 0.00000 0.00000 0.00000 1.88995 A33 1.92285 0.00000 0.00000 0.00000 0.00000 1.92285 A34 1.92531 0.00000 0.00000 0.00000 0.00000 1.92531 A35 1.92877 0.00000 0.00000 0.00000 0.00000 1.92877 A36 1.89867 0.00000 0.00000 0.00000 0.00000 1.89867 A37 1.89667 0.00000 0.00000 0.00000 0.00000 1.89667 A38 1.89083 0.00000 0.00000 0.00000 0.00000 1.89083 A39 1.98477 0.00000 0.00000 0.00000 0.00000 1.98477 A40 2.14639 0.00000 0.00000 0.00000 0.00000 2.14639 A41 2.15193 0.00000 0.00000 0.00000 0.00000 2.15193 A42 1.92595 0.00000 0.00000 0.00000 0.00000 1.92595 A43 2.10973 0.00000 0.00000 0.00000 0.00000 2.10973 A44 2.24729 0.00000 0.00000 0.00000 0.00000 2.24728 A45 1.99295 0.00000 0.00000 0.00000 0.00000 1.99295 A46 2.08175 0.00000 0.00000 0.00000 0.00000 2.08175 A47 2.20844 0.00000 0.00000 0.00000 0.00000 2.20844 A48 2.11336 0.00000 0.00000 0.00000 0.00000 2.11336 A49 2.09043 0.00000 0.00000 0.00000 0.00000 2.09043 A50 2.07939 0.00000 0.00000 0.00000 0.00000 2.07939 A51 2.10630 0.00000 0.00000 0.00000 0.00000 2.10630 A52 2.10029 0.00000 0.00000 0.00000 0.00000 2.10029 A53 2.07645 0.00000 0.00000 0.00000 0.00000 2.07645 A54 2.08794 0.00000 0.00000 0.00000 0.00000 2.08794 A55 2.09921 0.00000 0.00000 0.00000 0.00000 2.09921 A56 2.09599 0.00000 0.00000 0.00000 0.00000 2.09599 A57 2.09185 0.00000 0.00000 0.00000 0.00000 2.09185 A58 2.09286 0.00000 0.00000 0.00000 0.00000 2.09286 A59 2.09847 0.00000 0.00000 0.00000 0.00000 2.09847 A60 2.08788 0.00000 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-3.13280 D108 -0.00193 0.00000 0.00000 0.00000 0.00000 -0.00194 D109 3.13917 0.00000 0.00000 0.00000 0.00000 3.13917 D110 -0.00043 0.00000 0.00000 0.00000 0.00000 -0.00043 D111 0.00235 0.00000 0.00000 0.00000 0.00000 0.00235 D112 -3.13725 0.00000 0.00000 0.00000 0.00000 -3.13725 D113 -3.14042 0.00000 0.00000 0.00000 0.00000 -3.14042 D114 0.00062 0.00000 0.00000 0.00000 0.00000 0.00062 D115 -0.00083 0.00000 0.00000 0.00000 0.00000 -0.00083 D116 3.14022 0.00000 0.00000 0.00000 0.00000 3.14022 D117 0.00069 0.00000 0.00000 0.00000 0.00000 0.00069 D118 3.14116 0.00000 0.00000 0.00000 0.00000 3.14116 D119 -3.14035 0.00000 0.00000 0.00000 0.00000 -3.14035 D120 0.00012 0.00000 0.00000 0.00000 0.00000 0.00012 D121 3.13176 0.00000 0.00000 0.00000 0.00000 3.13176 D122 0.00071 0.00000 0.00000 0.00000 0.00000 0.00071 D123 -0.00873 0.00000 0.00000 0.00000 0.00000 -0.00873 D124 -3.13978 0.00000 0.00000 0.00000 0.00000 -3.13978 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000008 0.000006 NO RMS Displacement 0.000002 0.000004 YES Predicted change in Energy=-1.437132D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992905 7.927688 6.677244 2 9 0 -2.007026 10.812338 2.835651 3 9 0 2.412033 9.469451 -0.000111 4 8 0 1.072981 8.393435 4.471210 5 7 0 1.117250 11.169693 5.084442 6 7 0 2.151753 10.906545 5.914758 7 7 0 2.699666 12.550835 4.462380 8 7 0 -0.511389 7.358181 6.486223 9 7 0 3.789814 4.281902 11.978581 10 6 0 3.071508 11.759313 5.503199 11 6 0 1.464080 12.145302 4.227289 12 6 0 -0.104892 10.396142 5.145310 13 6 0 -0.064489 9.169024 4.193429 14 6 0 -1.365203 8.319446 4.372159 15 6 0 -1.373769 7.104244 3.433531 16 6 0 -1.499389 7.859306 5.800356 17 6 0 -2.209264 7.235658 8.040537 18 6 0 -0.890949 7.007098 7.765325 19 6 0 2.997866 4.744255 11.268427 20 6 0 0.109685 6.428973 8.681391 21 6 0 -0.108384 6.398466 10.064218 22 6 0 0.832840 5.843627 10.916357 23 6 0 2.017522 5.316179 10.389615 24 6 0 2.251282 5.348916 9.010527 25 6 0 1.300596 5.902583 8.167332 26 6 0 0.062453 9.652386 2.751352 27 6 0 1.187978 9.325461 1.997132 28 6 0 1.313255 9.799685 0.701564 29 6 0 0.352937 10.600273 0.105803 30 6 0 -0.775604 10.932582 0.846859 31 6 0 -0.899271 10.457748 2.141290 32 1 0 4.042581 11.816638 5.974303 33 1 0 0.794621 12.524700 3.468796 34 1 0 0.904675 7.946527 5.320412 35 1 0 -2.219803 8.957038 4.135844 36 1 0 -2.757780 7.022041 8.945756 37 1 0 -1.011555 6.825598 10.485835 38 1 0 0.658261 5.825482 11.985913 39 1 0 3.169995 4.940414 8.605425 40 1 0 1.475409 5.924243 7.098177 41 1 0 1.961289 8.705441 2.430141 42 1 0 0.485440 10.953810 -0.909428 43 1 0 -1.558931 11.555855 0.432547 44 1 0 -0.946217 11.045172 4.900698 45 1 0 -0.210297 10.061439 6.177613 46 1 0 -0.494592 6.482329 3.614652 47 1 0 -2.270374 6.502885 3.599939 48 1 0 -1.365051 7.426656 2.389958 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.904182 0.000000 3 F 8.727970 5.419683 0.000000 4 O 4.649187 4.244124 4.789946 0.000000 5 N 5.471836 3.865988 5.515430 2.843523 0.000000 6 N 5.993537 5.175444 6.092508 3.092459 1.352357 7 N 7.660579 5.274615 5.430606 4.464320 2.190560 8 N 2.553184 5.243548 7.421346 2.764463 4.375509 9 N 9.348862 12.642908 13.126234 8.980340 10.105119 10 C 7.268895 5.814127 5.997065 4.048239 2.083779 11 C 6.607213 3.970141 5.092121 3.780074 1.344178 12 C 4.096426 3.020903 5.802501 2.419221 1.447659 13 C 4.035576 2.884007 4.879466 1.404470 2.488592 14 C 2.848913 2.997883 5.891245 2.441317 3.846275 15 C 3.717706 3.808994 5.631731 2.953875 5.045647 16 C 1.733263 4.215160 7.178942 2.944318 4.279952 17 C 1.718012 6.318574 9.539299 4.985346 5.939766 18 C 2.539612 6.326703 8.790613 4.078008 5.342957 19 C 8.191614 11.531794 12.233177 7.951343 9.113980 20 C 3.986078 7.607038 9.482288 4.744752 6.035533 21 C 4.704315 8.679821 10.820082 6.054524 7.004638 22 C 6.078628 9.902058 11.610759 6.935352 7.903107 23 C 6.760626 10.171879 11.196058 6.737149 7.951036 24 C 6.292517 9.279615 9.909402 5.591322 7.112076 25 C 4.975496 7.966987 8.981367 4.462899 6.105757 26 C 5.265209 2.373886 3.622781 2.358821 2.976260 27 C 6.429386 3.622425 2.346918 2.646311 3.596899 28 C 7.599746 4.074808 1.344884 4.030571 4.596190 29 C 7.843546 3.614757 2.351563 4.944227 5.069049 30 C 6.923814 2.342254 3.608204 4.795879 4.647174 31 C 5.599945 1.354619 4.065349 3.685063 3.638044 32 H 8.069456 6.888940 6.622809 4.774529 3.125373 33 H 6.765501 3.343991 4.897334 4.260243 2.133177 34 H 4.127042 4.781727 5.735799 0.974268 3.238776 35 H 2.848853 2.275503 6.230778 3.357461 4.114802 36 H 2.453900 7.229341 10.618159 6.047893 6.865028 37 H 4.432350 8.683915 11.343103 6.555846 7.251070 38 H 6.777334 10.756383 12.649861 7.952178 8.740799 39 H 7.114986 9.724779 9.754072 5.780359 7.444125 40 H 4.914957 7.361382 7.989459 3.627645 5.630111 41 H 6.571668 4.511206 2.587085 2.247755 3.718905 42 H 8.877718 4.500890 2.596524 5.987652 6.030942 43 H 7.363159 2.555096 4.506532 5.765298 5.380631 44 H 4.130830 2.333226 6.146435 3.360555 2.075371 45 H 3.541953 3.867918 6.737309 2.709400 2.045882 46 H 4.208337 4.652233 5.517053 2.615971 5.170077 47 H 3.467265 4.384618 6.609523 3.938441 5.954733 48 H 4.613216 3.474711 4.914448 3.348174 5.237594 6 7 8 9 10 6 N 0.000000 7 N 2.261260 0.000000 8 N 4.473230 6.431987 0.000000 9 N 9.129025 11.227508 7.624293 0.000000 10 C 1.320054 1.359440 5.759640 9.917571 0.000000 11 C 2.203398 1.321513 5.649936 11.283822 2.088243 12 C 2.438240 3.602033 3.345518 9.962242 3.475031 13 C 3.300558 4.376018 2.955634 9.967357 4.273122 14 C 4.630516 5.868215 2.474327 10.036614 5.726809 15 C 5.748329 6.878717 3.182312 10.375263 6.761189 16 C 4.757057 6.436822 1.302951 8.885041 6.015933 17 C 6.083816 8.071673 2.305143 7.760271 7.401898 18 C 5.280940 7.384780 1.379648 6.862052 6.588006 19 C 8.206796 10.361171 6.482049 1.159859 9.080436 20 C 5.645613 7.873070 2.463316 5.387460 6.876469 21 C 6.530622 8.781650 3.726328 4.831209 7.723554 22 C 7.238002 9.493445 4.871029 3.508704 8.325218 23 C 7.162022 9.377509 5.079532 2.595296 8.154871 24 C 6.362463 8.529614 4.247542 3.509266 7.353048 25 C 5.553215 7.738431 2.868481 4.832022 6.673456 26 C 3.993147 4.275922 4.420625 11.308275 4.589794 27 C 4.333184 4.331938 5.187482 11.482002 4.665171 28 C 5.394961 4.861553 6.538543 12.796499 5.476065 29 C 6.088801 5.318985 7.208881 13.881527 6.153526 30 C 5.852666 5.269558 6.681959 13.747357 6.096331 31 C 4.873318 4.766636 5.351280 12.526008 5.363170 32 H 2.099296 2.151366 6.393633 9.637816 1.080837 33 H 3.231557 2.148742 6.124005 12.220121 3.147829 34 H 3.266521 5.015761 1.926266 8.129251 4.389295 35 H 5.106429 6.101080 3.316519 10.930733 6.141691 36 H 6.955562 8.969500 3.347919 7.718638 8.262781 37 H 6.896042 9.101291 4.065798 5.634875 8.114161 38 H 8.056466 10.295691 5.827851 3.491320 9.113709 39 H 6.623536 8.677818 4.887659 3.492277 7.492055 40 H 5.165390 7.235879 2.525477 5.645538 6.256159 41 H 4.125978 4.411604 4.937717 10.681007 4.472404 42 H 7.024837 6.025745 8.283589 14.884018 6.961204 43 H 6.651723 5.946864 7.440752 14.657093 6.869780 44 H 3.262661 3.968829 4.036938 10.875121 4.124939 45 H 2.522416 4.196070 2.737425 9.113461 3.756043 46 H 5.645115 6.910042 3.002219 9.651597 6.643059 47 H 6.656262 7.875455 3.486573 10.576403 7.732279 48 H 6.074681 6.861054 4.184831 11.331540 6.938821 11 12 13 14 15 11 C 0.000000 12 C 2.522696 0.000000 13 C 3.346027 1.553554 0.000000 14 C 4.760567 2.549277 1.563837 0.000000 15 C 5.839152 3.921329 2.560268 1.535517 0.000000 16 C 5.443018 2.968037 2.521213 1.506480 2.487521 17 C 7.220728 4.774870 4.810219 3.917146 4.683997 18 C 6.668208 4.355225 4.256219 3.668890 4.359702 19 C 10.329841 8.891766 8.888880 8.909370 9.277194 20 C 7.372233 5.318679 5.261180 4.931396 5.495149 21 C 8.340774 6.338540 6.491848 6.137532 6.787145 22 C 9.211580 7.410110 7.553888 7.334003 7.902592 23 C 9.215068 7.603513 7.587615 7.528096 7.942616 24 C 8.348048 6.779819 6.569661 6.589193 6.879321 25 C 7.383915 5.594648 5.322123 5.229823 5.568221 26 C 3.218319 2.512411 1.526217 2.538099 3.003519 27 C 3.605736 3.567758 2.533153 3.629263 3.682335 28 C 4.237381 4.702529 3.806446 4.778966 4.684991 29 C 4.539648 5.064376 4.351023 5.133807 5.126158 30 C 4.232515 4.383412 3.849072 4.427623 4.658846 31 C 3.575564 3.107888 2.562995 3.125092 3.625054 32 H 3.131892 4.461678 5.200903 6.636365 7.615709 33 H 1.080477 2.854922 3.538887 4.813010 5.838193 34 H 4.374650 2.655278 1.924543 2.488091 3.075885 35 H 4.872820 2.750070 2.166479 1.092112 2.154499 36 H 8.144681 5.732867 5.869239 4.953818 5.683913 37 H 8.578894 6.487837 6.781074 6.303466 7.067096 38 H 10.039209 8.262396 8.510255 8.263384 8.882996 39 H 8.601664 7.243083 6.914386 7.064447 7.216400 40 H 6.851547 5.129222 4.619247 4.608388 4.789556 41 H 3.912748 3.807850 2.725412 3.871172 3.833175 42 H 5.363138 6.108955 5.433877 6.185459 6.094021 43 H 4.887342 5.066487 4.698356 5.102197 5.371874 44 H 2.733733 1.090368 2.190344 2.807933 4.226854 45 H 3.309046 1.090315 2.180516 2.761885 4.198648 46 H 6.023369 4.220511 2.781780 2.169511 1.092032 47 H 6.795335 4.715393 3.510905 2.171532 1.092348 48 H 5.800464 4.242382 2.824856 2.173981 1.092277 16 17 18 19 20 16 C 0.000000 17 C 2.431310 0.000000 18 C 2.226558 1.365993 0.000000 19 C 7.734897 6.613665 5.702198 0.000000 20 C 3.596572 2.537511 1.474677 4.227602 0.000000 21 C 4.716934 3.034777 2.503547 3.719586 1.400249 22 C 5.972915 4.411632 3.775462 2.453550 2.420879 23 C 6.316443 5.202720 4.266768 1.435437 2.792164 24 C 5.538482 4.939347 3.764798 2.453796 2.421010 25 C 4.155870 3.756632 2.486852 3.720113 1.399861 26 C 3.866641 6.243136 5.748604 10.258994 6.749665 27 C 4.882219 7.240944 6.555059 10.498574 7.364216 28 C 6.137892 8.534805 7.909095 11.834436 8.745737 29 C 6.585738 8.991413 8.551400 12.879937 9.539372 30 C 5.874183 8.214112 7.955370 12.694233 9.079985 31 C 4.527781 6.848288 6.598244 11.451476 7.747382 32 H 6.812060 8.021238 7.118929 8.895941 7.198814 33 H 5.697767 7.609080 7.193416 11.234939 8.049731 34 H 2.453054 4.195358 3.175593 7.072119 3.772421 35 H 2.120050 4.267304 4.329117 9.790064 5.699090 36 H 3.489713 1.079779 2.208777 6.611396 2.940063 37 H 4.822888 2.753569 2.729224 4.584745 2.161136 38 H 6.859519 5.077134 4.648616 2.675367 3.403675 39 H 6.179926 5.875685 4.633380 2.675759 3.403979 40 H 3.778654 4.023017 2.686505 4.593608 2.150935 41 H 4.904140 7.143551 6.283615 9.740677 6.905713 42 H 7.650928 10.059222 9.629243 13.898597 10.611274 43 H 6.517775 8.773171 8.654884 13.585970 9.854574 44 H 3.356356 5.095711 4.951281 9.788019 6.059527 45 H 2.579431 3.930826 3.509005 8.030015 4.423358 46 H 2.771820 4.805836 4.202448 8.590601 5.102925 47 H 2.697431 4.501067 4.416729 9.468518 5.611711 48 H 3.440356 5.716486 5.412520 10.249757 6.538528 21 22 23 24 25 21 C 0.000000 22 C 1.385601 0.000000 23 C 2.407635 1.399689 0.000000 24 C 2.789237 2.426707 1.399143 0.000000 25 C 2.414395 2.789160 2.407571 1.386120 0.000000 26 C 8.005947 9.042536 8.998225 7.904941 6.702750 27 C 8.679040 9.581329 9.337894 8.132111 7.056922 28 C 10.062239 10.964634 10.698419 9.472492 8.421713 29 C 10.818412 11.820494 11.681151 10.510688 9.378411 30 C 10.293838 11.396462 11.419708 10.343348 9.121448 31 C 8.937341 10.064399 10.147821 9.122092 7.867790 32 H 7.957041 8.390661 8.114912 7.366060 6.877783 33 H 9.046864 10.005217 10.067572 9.182838 8.135397 34 H 5.091805 5.978457 5.818417 4.709340 3.526955 35 H 6.793379 8.061471 8.385728 7.534698 6.162451 36 H 2.942635 4.261981 5.272400 5.281500 4.281301 37 H 1.084398 2.133403 3.385692 3.873400 3.401978 38 H 2.146850 1.083862 2.157579 3.408482 3.872996 39 H 3.873211 3.408592 2.157019 1.083981 2.147638 40 H 3.395687 3.872711 3.390752 2.142443 1.083568 41 H 8.239224 9.026585 8.651213 7.392688 6.419337 42 H 11.896415 12.887352 12.720005 11.529897 10.419545 43 H 11.021426 12.176222 12.282825 11.252802 9.998163 44 H 6.996841 8.149189 8.469553 7.717644 6.493481 45 H 5.341672 6.429135 6.724703 6.024338 4.851583 46 H 6.461664 7.448820 7.319204 6.159538 4.928052 47 H 6.817038 7.974618 8.117514 7.145032 5.828659 48 H 7.844148 8.946295 8.938145 7.824755 6.542669 26 27 28 29 30 26 C 0.000000 27 C 1.393749 0.000000 28 C 2.405792 1.385308 0.000000 29 C 2.825208 2.428902 1.384949 0.000000 30 C 2.443018 2.785968 2.380735 1.390395 0.000000 31 C 1.394882 2.378963 2.720502 2.394065 1.384310 32 H 5.559930 5.492961 6.270494 7.037920 7.091343 33 H 3.049751 3.543396 3.918196 3.899773 3.446012 34 H 3.196774 3.609143 4.993485 5.876983 5.634939 35 H 2.758445 4.040148 4.998683 5.055733 4.099501 36 H 7.296784 8.316136 9.604964 10.031205 9.209424 37 H 8.304604 9.118407 10.487226 11.129020 10.480117 38 H 10.013855 10.597462 11.981646 12.807375 12.337624 39 H 8.132015 8.174752 9.462083 10.593082 10.567364 40 H 5.898337 6.137716 7.480775 8.486371 8.320426 41 H 2.146034 1.081634 2.145996 3.402901 3.867496 42 H 3.908187 3.404874 2.147690 1.083161 2.162227 43 H 3.410123 3.868862 3.377271 2.162207 1.083386 44 H 2.752627 3.992855 4.928405 4.987660 4.058990 45 H 3.461355 4.469145 5.690065 6.121638 5.430967 46 H 3.332394 3.678425 4.770665 5.476110 5.248276 47 H 4.010179 4.743007 5.666733 5.989936 5.425496 48 H 2.668754 3.205889 3.956673 4.270912 3.875580 31 32 33 34 35 31 C 0.000000 32 H 6.400037 0.000000 33 H 2.983929 4.162711 0.000000 34 H 4.434779 5.025115 4.939662 0.000000 35 H 2.823859 7.125636 4.718041 3.490945 0.000000 36 H 7.845947 8.835304 8.537909 5.235586 5.212378 37 H 9.101459 8.414790 9.218507 5.622278 6.806269 38 H 10.990923 9.137123 10.836946 6.999175 8.928240 39 H 9.422576 7.413951 9.463020 4.995968 8.072196 40 H 7.124780 6.524858 7.563194 2.752420 5.623864 41 H 3.367020 5.154843 4.126337 3.169551 4.522638 42 H 3.386795 7.796376 4.661773 6.930397 6.063019 43 H 2.135601 7.883908 3.961903 6.556510 4.572199 44 H 2.821631 5.160998 2.696268 3.633671 2.562679 45 H 4.113836 4.605327 3.796736 2.539844 3.070282 46 H 4.258933 7.389773 6.180096 2.647913 3.061401 47 H 4.432665 8.586441 6.758228 3.889096 2.512493 48 H 3.076736 7.833387 5.640755 3.742924 2.474023 36 37 38 39 40 36 H 0.000000 37 H 2.336608 0.000000 38 H 4.726906 2.457387 0.000000 39 H 6.291860 4.957340 4.303470 0.000000 40 H 4.747482 4.298099 4.956556 2.472112 0.000000 41 H 8.219287 8.790098 10.065030 7.332839 5.455428 42 H 11.095130 12.212090 13.878740 11.571524 9.507802 43 H 9.719435 11.124008 13.085617 11.529212 9.238663 44 H 5.985803 7.000203 8.945378 8.242347 6.075944 45 H 4.836344 5.447335 7.241138 6.598905 4.561297 46 H 5.816698 6.899148 8.475761 6.380792 4.040706 47 H 5.393037 7.007449 8.908442 7.556045 5.157847 48 H 6.714305 8.125851 9.936795 8.085794 5.700244 41 42 43 44 45 41 H 0.000000 42 H 4.287891 0.000000 43 H 4.950474 2.518494 0.000000 44 H 4.475666 5.984609 4.538787 0.000000 45 H 4.538509 7.176804 6.087518 1.771954 0.000000 46 H 3.518045 6.435984 6.082703 4.762081 4.411305 47 H 4.911889 6.909387 6.005916 4.906907 4.853001 48 H 3.563908 5.172144 4.573765 4.424127 4.756244 46 47 48 46 H 0.000000 47 H 1.775962 0.000000 48 H 1.774634 1.771162 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2319118 0.0729733 0.0655470 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.4770699233 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4346137161 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-13308.chk" B after Tr= -0.000002 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 6.00D-15 for 3650. Iteration 1 A*A^-1 deviation from orthogonality is 3.08D-15 for 1364 734. Iteration 1 A^-1*A deviation from unit magnitude is 6.00D-15 for 3650. Iteration 1 A^-1*A deviation from orthogonality is 2.43D-15 for 1331 711. Error on total polarization charges = 0.01037 SCF Done: E(RwB97XD) = -1794.99735037 A.U. after 1 cycles NFock= 1 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 0.000000344 0.000002038 0.000001421 2 9 0.000000338 0.000001915 0.000001333 3 9 -0.000001600 -0.000000476 -0.000000694 4 8 -0.000000507 -0.000000178 -0.000000616 5 7 0.000001408 -0.000000426 0.000000174 6 7 0.000001912 -0.000001317 -0.000000310 7 7 0.000002002 -0.000001082 -0.000000063 8 7 0.000000067 0.000000200 0.000000124 9 7 -0.000000266 -0.000002710 -0.000001661 10 6 0.000002220 -0.000001773 -0.000000760 11 6 0.000001743 -0.000000669 -0.000000333 12 6 0.000001018 0.000000329 0.000000539 13 6 0.000000108 0.000000525 0.000000351 14 6 -0.000000731 0.000000970 0.000000626 15 6 -0.000001635 0.000001303 0.000000401 16 6 -0.000000634 0.000001272 0.000000509 17 6 0.000000209 0.000001067 0.000000616 18 6 -0.000000271 0.000000590 0.000000567 19 6 0.000000418 -0.000003001 -0.000001671 20 6 0.000000040 -0.000000171 -0.000000276 21 6 0.000000568 -0.000000435 -0.000000291 22 6 0.000000545 -0.000000983 -0.000000608 23 6 -0.000000490 -0.000001638 -0.000001299 24 6 -0.000000445 -0.000001894 -0.000001113 25 6 -0.000000951 -0.000000845 -0.000000750 26 6 -0.000000223 0.000000459 0.000000087 27 6 -0.000000850 0.000000095 -0.000000311 28 6 -0.000001260 0.000000104 -0.000000009 29 6 -0.000000714 0.000000545 0.000000366 30 6 -0.000000317 0.000001315 0.000000674 31 6 -0.000000124 0.000001238 0.000000707 32 1 0.000002227 -0.000002430 -0.000001052 33 1 0.000001782 -0.000000142 0.000000431 34 1 -0.000000495 -0.000000505 0.000000005 35 1 -0.000000189 0.000001768 0.000001146 36 1 0.000000452 0.000001510 0.000000905 37 1 0.000000946 0.000000152 0.000000325 38 1 0.000000914 -0.000001141 -0.000000496 39 1 -0.000001012 -0.000002273 -0.000001598 40 1 -0.000001024 -0.000001027 -0.000000933 41 1 -0.000001100 -0.000000603 -0.000000626 42 1 -0.000000995 0.000000815 0.000000255 43 1 -0.000000052 0.000001923 0.000001183 44 1 0.000001289 0.000000884 0.000000827 45 1 0.000001338 0.000000369 0.000000510 46 1 -0.000002032 0.000000819 0.000000102 47 1 -0.000002016 0.000001935 0.000000760 48 1 -0.000001950 0.000001577 0.000000526 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003001 RMS 0.000001089 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000000930 RMS 0.000000134 Search for a local minimum. Step number 259 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 DE= 2.82D-11 DEPred=-1.44D-12 R=-1.96D+01 Trust test=-1.96D+01 RLast= 9.33D-06 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 ITU= 0 -1 0 0 0 -1 0 0 -1 -1 -1 0 0 -1 0 0 -1 0 -1 0 ITU= 0 -1 0 -1 0 -1 -1 0 0 0 -1 0 0 -1 -1 0 -1 0 -1 -1 ITU= 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 -1 0 ITU= -1 0 -1 0 0 0 -1 0 0 -1 -1 0 0 0 -1 0 0 0 -1 0 Eigenvalues --- 0.00000 0.00005 0.00075 0.00093 0.00221 Eigenvalues --- 0.00477 0.00542 0.00753 0.01007 0.01118 Eigenvalues --- 0.01196 0.01295 0.01406 0.01670 0.01691 Eigenvalues --- 0.01828 0.01876 0.01893 0.01989 0.02025 Eigenvalues --- 0.02081 0.02117 0.02171 0.02223 0.02269 Eigenvalues --- 0.02329 0.02490 0.02526 0.02576 0.02781 Eigenvalues --- 0.02985 0.03138 0.03260 0.03833 0.04164 Eigenvalues --- 0.04328 0.04452 0.04878 0.04976 0.05118 Eigenvalues --- 0.05253 0.05570 0.05743 0.06096 0.06459 Eigenvalues --- 0.06977 0.07397 0.08394 0.09338 0.10122 Eigenvalues --- 0.10345 0.11421 0.11481 0.12121 0.12779 Eigenvalues --- 0.13152 0.13449 0.13949 0.14306 0.14630 Eigenvalues --- 0.15041 0.15380 0.15422 0.15673 0.15759 Eigenvalues --- 0.16233 0.16410 0.17013 0.17829 0.18040 Eigenvalues --- 0.18968 0.19168 0.20018 0.20725 0.21057 Eigenvalues --- 0.21327 0.21697 0.21812 0.22252 0.22401 Eigenvalues --- 0.22730 0.23764 0.24175 0.25283 0.25790 Eigenvalues --- 0.26235 0.27249 0.27632 0.28144 0.28921 Eigenvalues --- 0.29618 0.30250 0.31165 0.32151 0.32387 Eigenvalues --- 0.32576 0.32951 0.33316 0.33812 0.34004 Eigenvalues --- 0.34551 0.34763 0.35148 0.35229 0.35255 Eigenvalues --- 0.35414 0.35601 0.35706 0.35998 0.36077 Eigenvalues --- 0.36562 0.36648 0.37063 0.37530 0.37787 Eigenvalues --- 0.39058 0.39642 0.41227 0.41349 0.42687 Eigenvalues --- 0.43451 0.43492 0.45703 0.45730 0.46472 Eigenvalues --- 0.46897 0.48193 0.48891 0.50220 0.50952 Eigenvalues --- 0.51882 0.52427 0.55074 0.56381 0.57208 Eigenvalues --- 0.61769 0.63638 1.20961 Eigenvalue 1 is 9.78D-12 Eigenvector: D65 D67 D66 D68 D63 1 0.33103 0.32997 0.32663 0.32556 0.30876 D64 D13 D14 D41 D12 1 0.30435 -0.13525 -0.13032 -0.12471 -0.12345 Eigenvalue 2 is 5.08D-05 Eigenvector: D5 D52 D48 D50 D106 1 -0.22885 0.22615 0.22199 0.19822 0.18497 D6 D101 D102 D7 D107 1 -0.18276 -0.18245 -0.17223 -0.16173 -0.15911 En-DIIS/RFO-DIIS IScMMF= 0 using points: 259 258 257 256 255 RFO step: Lambda=-7.17239918D-12. DidBck=T Rises=F RFO-DIIS coefs: 0.03606 0.12097 0.00529 0.75518 0.08250 Iteration 1 RMS(Cart)= 0.00007920 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27539 0.00000 0.00000 0.00000 0.00000 3.27539 R2 3.24657 0.00000 0.00000 -0.00002 -0.00002 3.24656 R3 2.55986 0.00000 0.00000 0.00000 0.00000 2.55986 R4 2.54146 0.00000 0.00000 0.00001 0.00001 2.54147 R5 2.65406 0.00000 0.00000 0.00002 0.00002 2.65408 R6 1.84110 0.00000 0.00000 0.00001 0.00001 1.84111 R7 2.55558 0.00000 0.00000 0.00000 0.00000 2.55559 R8 2.54013 0.00000 0.00000 -0.00001 -0.00001 2.54012 R9 2.73568 0.00000 0.00000 0.00000 0.00000 2.73568 R10 2.49454 0.00000 0.00000 0.00000 0.00000 2.49454 R11 2.56897 0.00000 0.00000 0.00000 0.00000 2.56897 R12 2.49730 0.00000 0.00000 0.00001 0.00001 2.49731 R13 2.46222 0.00000 0.00000 0.00001 0.00001 2.46223 R14 2.60716 0.00000 0.00000 0.00000 0.00000 2.60715 R15 2.19181 0.00000 0.00000 0.00000 0.00000 2.19181 R16 2.04249 0.00000 0.00000 0.00000 0.00000 2.04249 R17 2.04181 0.00000 0.00000 0.00001 0.00001 2.04181 R18 2.93579 0.00000 0.00000 -0.00003 -0.00003 2.93576 R19 2.06050 0.00000 0.00000 0.00000 0.00000 2.06050 R20 2.06040 0.00000 0.00000 0.00000 0.00000 2.06039 R21 2.95522 0.00000 0.00000 0.00000 0.00000 2.95522 R22 2.88413 0.00000 0.00000 0.00000 0.00000 2.88413 R23 2.90171 0.00000 0.00000 -0.00001 -0.00001 2.90170 R24 2.84683 0.00000 0.00000 0.00000 0.00000 2.84683 R25 2.06379 0.00000 0.00000 0.00001 0.00001 2.06380 R26 2.06364 0.00000 0.00000 -0.00001 -0.00001 2.06364 R27 2.06424 0.00000 0.00000 0.00000 0.00000 2.06424 R28 2.06410 0.00000 0.00000 0.00000 0.00000 2.06411 R29 2.58135 0.00000 0.00000 0.00000 0.00000 2.58135 R30 2.04049 0.00000 0.00000 -0.00001 -0.00001 2.04048 R31 2.78674 0.00000 0.00000 0.00000 0.00000 2.78674 R32 2.71258 0.00000 0.00000 0.00000 0.00000 2.71259 R33 2.64609 0.00000 0.00000 0.00000 0.00000 2.64608 R34 2.64535 0.00000 0.00000 0.00000 0.00000 2.64535 R35 2.61841 0.00000 0.00000 0.00000 0.00000 2.61840 R36 2.04922 0.00000 0.00000 0.00000 0.00000 2.04921 R37 2.64503 0.00000 0.00000 0.00000 -0.00001 2.64502 R38 2.04820 0.00000 0.00000 0.00000 0.00000 2.04820 R39 2.64400 0.00000 0.00000 0.00000 0.00000 2.64400 R40 2.61939 0.00000 0.00000 0.00001 0.00001 2.61939 R41 2.04843 0.00000 0.00000 0.00000 0.00000 2.04843 R42 2.04765 0.00000 0.00000 0.00000 0.00000 2.04765 R43 2.63380 0.00000 0.00000 0.00000 0.00000 2.63381 R44 2.63594 0.00000 0.00000 0.00001 0.00001 2.63596 R45 2.61785 0.00000 0.00000 -0.00001 -0.00001 2.61784 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61717 0.00000 0.00000 -0.00001 -0.00001 2.61717 R48 2.62747 0.00000 0.00000 0.00000 0.00000 2.62746 R49 2.04688 0.00000 0.00000 0.00000 0.00000 2.04687 R50 2.61597 0.00000 0.00000 0.00001 0.00001 2.61598 R51 2.04730 0.00000 0.00000 0.00000 0.00000 2.04731 A1 1.56332 0.00000 0.00000 -0.00001 -0.00001 1.56332 A2 1.86064 0.00000 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0.00000 0.00000 -0.00001 -0.00001 -0.00874 D124 -3.13978 0.00000 0.00000 0.00000 0.00000 -3.13978 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000369 0.000006 NO RMS Displacement 0.000079 0.000004 NO Predicted change in Energy=-1.997319D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992942 7.927523 6.677218 2 9 0 -2.007001 10.812390 2.835692 3 9 0 2.412023 9.469467 -0.000102 4 8 0 1.072968 8.393393 4.471239 5 7 0 1.117291 11.169673 5.084364 6 7 0 2.151810 10.906576 5.914679 7 7 0 2.699670 12.550831 4.462238 8 7 0 -0.511368 7.358207 6.486250 9 7 0 3.789771 4.281922 11.978684 10 6 0 3.071540 11.759344 5.503073 11 6 0 1.464091 12.145251 4.227170 12 6 0 -0.104860 10.396139 5.145292 13 6 0 -0.064488 9.169011 4.193445 14 6 0 -1.365219 8.319462 4.372189 15 6 0 -1.373835 7.104286 3.433536 16 6 0 -1.499394 7.859282 5.800375 17 6 0 -2.209283 7.235516 8.040502 18 6 0 -0.890937 7.007078 7.765336 19 6 0 2.997844 4.744254 11.268493 20 6 0 0.109705 6.428980 8.681412 21 6 0 -0.108407 6.398414 10.064229 22 6 0 0.832802 5.843565 10.916376 23 6 0 2.017515 5.316171 10.389657 24 6 0 2.251322 5.348972 9.010575 25 6 0 1.300650 5.902652 8.167369 26 6 0 0.062451 9.652367 2.751367 27 6 0 1.187972 9.325446 1.997137 28 6 0 1.313251 9.799707 0.701589 29 6 0 0.352958 10.600328 0.105842 30 6 0 -0.775581 10.932634 0.846898 31 6 0 -0.899258 10.457771 2.141324 32 1 0 4.042612 11.816724 5.974173 33 1 0 0.794622 12.524583 3.468648 34 1 0 0.904649 7.946477 5.320441 35 1 0 -2.219807 8.957085 4.135904 36 1 0 -2.757801 7.021846 8.945702 37 1 0 -1.011598 6.825508 10.485839 38 1 0 0.658177 5.825371 11.985924 39 1 0 3.170064 4.940521 8.605484 40 1 0 1.475498 5.924367 7.098220 41 1 0 1.961277 8.705400 2.430120 42 1 0 0.485472 10.953896 -0.909375 43 1 0 -1.558895 11.555939 0.432606 44 1 0 -0.946171 11.045179 4.900660 45 1 0 -0.210253 10.061487 6.177611 46 1 0 -0.494687 6.482332 3.614643 47 1 0 -2.270466 6.502961 3.599942 48 1 0 -1.365113 7.426720 2.389969 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.904269 0.000000 3 F 8.727991 5.419681 0.000000 4 O 4.649194 4.244146 4.789978 0.000000 5 N 5.471995 3.865925 5.515326 2.843522 0.000000 6 N 5.993721 5.175397 6.092423 3.092492 1.352358 7 N 7.660740 5.274521 5.430471 4.464362 2.190562 8 N 2.553193 5.243555 7.421347 2.764417 4.375510 9 N 9.348858 12.642938 13.126314 8.980364 10.105193 10 C 7.269071 5.814054 5.996952 4.048283 2.083775 11 C 6.607352 3.970039 5.091976 3.780078 1.344174 12 C 4.096569 3.020870 5.802455 2.419218 1.447660 13 C 4.035624 2.884015 4.879469 1.404479 2.488571 14 C 2.848904 2.997899 5.891264 2.441318 3.846265 15 C 3.717620 3.808983 5.631755 2.953891 5.045623 16 C 1.733261 4.215193 7.178956 2.944304 4.280000 17 C 1.718003 6.318622 9.539303 4.985328 5.939903 18 C 2.539614 6.326719 8.790616 4.077973 5.343013 19 C 8.191613 11.531820 12.233236 7.951353 9.114052 20 C 3.986080 7.607046 9.482294 4.744718 6.035574 21 C 4.704313 8.679838 10.820106 6.054513 7.004735 22 C 6.078622 9.902078 11.610796 6.935350 7.903210 23 C 6.760624 10.171899 11.196097 6.737145 7.951102 24 C 6.292518 9.279624 9.909420 5.591296 7.112083 25 C 4.975497 7.966985 8.981363 4.462846 6.105739 26 C 5.265246 2.373898 3.622778 2.358839 2.976202 27 C 6.429416 3.622435 2.346913 2.646343 3.596824 28 C 7.599771 4.074801 1.344889 4.030598 4.596077 29 C 7.843591 3.614756 2.351557 4.944257 5.068929 30 C 6.923872 2.342255 3.608197 4.795908 4.647071 31 C 5.600000 1.354620 4.065345 3.685083 3.637960 32 H 8.069645 6.888873 6.622718 4.774598 3.125370 33 H 6.765614 3.343850 4.897136 4.260212 2.133175 34 H 4.127035 4.781750 5.735839 0.974273 3.238818 35 H 2.848862 2.275520 6.230805 3.357465 4.114771 36 H 2.453887 7.229394 10.618160 6.047872 6.865183 37 H 4.432353 8.683939 11.343133 6.555844 7.251198 38 H 6.777320 10.756406 12.649910 7.952187 8.740932 39 H 7.114986 9.724780 9.754080 5.780321 7.444092 40 H 4.914960 7.361366 7.989429 3.627554 5.630024 41 H 6.571698 4.511222 2.587073 2.247801 3.718866 42 H 8.877763 4.500885 2.596518 5.987682 6.030809 43 H 7.363224 2.555091 4.506527 5.765324 5.380522 44 H 4.131005 2.333162 6.146365 3.360550 2.075360 45 H 3.542141 3.867891 6.737281 2.709410 2.045883 46 H 4.208233 4.652231 5.517092 2.615999 5.170079 47 H 3.467128 4.384594 6.609551 3.938457 5.954713 48 H 4.613148 3.474687 4.914469 3.348191 5.237537 6 7 8 9 10 6 N 0.000000 7 N 2.261263 0.000000 8 N 4.473268 6.432008 0.000000 9 N 9.129135 11.227651 7.624314 0.000000 10 C 1.320051 1.359440 5.759676 9.917723 0.000000 11 C 2.203398 1.321517 5.649927 11.283913 2.088240 12 C 2.438249 3.602034 3.345511 9.962281 3.475032 13 C 3.300569 4.376017 2.955616 9.967391 4.273128 14 C 4.630543 5.868212 2.474333 10.036654 5.726824 15 C 5.748361 6.878701 3.182356 10.375361 6.761206 16 C 4.757137 6.436877 1.302957 8.885060 6.016004 17 C 6.083990 8.071826 2.305139 7.760261 7.402071 18 C 5.281034 7.384857 1.379647 6.862056 6.588102 19 C 8.206907 10.361306 6.482065 1.159858 9.080583 20 C 5.645694 7.873145 2.463317 5.387463 6.876560 21 C 6.530763 8.781790 3.726328 4.831197 7.723715 22 C 7.238151 9.493604 4.871031 3.508689 8.325397 23 C 7.162129 9.377630 5.079542 2.595298 8.155007 24 C 6.362503 8.529664 4.247552 3.509286 7.353108 25 C 5.553227 7.738445 2.868485 4.832041 6.673482 26 C 3.993119 4.275873 4.420609 11.308314 4.589755 27 C 4.333139 4.331866 5.187478 11.482063 4.665113 28 C 5.394873 4.861411 6.538537 12.796561 5.475949 29 C 6.088698 5.318807 7.208885 13.881582 6.153382 30 C 5.852581 5.269403 6.681963 13.747402 6.096208 31 C 4.873258 4.766531 5.351274 12.526043 5.363085 32 H 2.099296 2.151361 6.393695 9.638014 1.080837 33 H 3.231559 2.148748 6.123968 12.220192 3.147830 34 H 3.266606 5.015843 1.926208 8.129274 4.389388 35 H 5.106426 6.101046 3.316520 10.930754 6.141674 36 H 6.955753 8.969678 3.347910 7.718605 8.262977 37 H 6.896214 9.101462 4.065798 5.634852 8.114352 38 H 8.056649 10.295891 5.827850 3.491299 9.113929 39 H 6.623525 8.677821 4.887669 3.492316 7.492063 40 H 5.165324 7.235815 2.525479 5.645566 6.256101 41 H 4.125970 4.411583 4.937722 10.681087 4.472393 42 H 7.024716 6.025537 8.283594 14.884075 6.961033 43 H 6.651626 5.946689 7.440757 14.657130 6.869639 44 H 3.262657 3.968798 4.036943 10.875165 4.124916 45 H 2.522429 4.196068 2.737453 9.113507 3.756046 46 H 5.645179 6.910066 3.002260 9.651714 6.643116 47 H 6.656302 7.875438 3.486638 10.576522 7.732302 48 H 6.074679 6.860996 4.184865 11.331639 6.938800 11 12 13 14 15 11 C 0.000000 12 C 2.522687 0.000000 13 C 3.345997 1.553539 0.000000 14 C 4.760535 2.549270 1.563836 0.000000 15 C 5.839093 3.921314 2.560262 1.535512 0.000000 16 C 5.443046 2.968081 2.521223 1.506480 2.487511 17 C 7.220850 4.774974 4.810238 3.917129 4.683943 18 C 6.668253 4.355259 4.256216 3.668888 4.359717 19 C 10.329927 8.891804 8.888906 8.909402 9.277277 20 C 7.372271 5.318696 5.261174 4.931401 5.495191 21 C 8.340872 6.338593 6.491859 6.137534 6.787168 22 C 9.211691 7.410165 7.553907 7.334012 7.902629 23 C 9.215143 7.603546 7.587631 7.528118 7.942683 24 C 8.348060 6.779816 6.569659 6.589219 6.879408 25 C 7.383896 5.594625 5.322101 5.229838 5.568300 26 C 3.218238 2.512382 1.526216 2.538098 3.003496 27 C 3.605634 3.567727 2.533160 3.629279 3.682343 28 C 4.237223 4.702474 3.806443 4.778979 4.685004 29 C 4.539466 5.064321 4.351027 5.133829 5.126176 30 C 4.232353 4.383364 3.849078 4.427643 4.658847 31 C 3.575438 3.107843 2.562995 3.125099 3.625038 32 H 3.131888 4.461684 5.200928 6.636402 7.615761 33 H 1.080480 2.854905 3.538823 4.812936 5.838071 34 H 4.374691 2.655302 1.924561 2.488092 3.075904 35 H 4.872765 2.750044 2.166477 1.092115 2.154497 36 H 8.144826 5.732981 5.869258 4.953797 5.683848 37 H 8.579024 6.487914 6.781095 6.303464 7.067101 38 H 10.039355 8.262469 8.510282 8.263387 8.883019 39 H 8.601635 7.243054 6.914372 7.064476 7.216505 40 H 6.851457 5.129152 4.619197 4.608405 4.789657 41 H 3.912692 3.807844 2.725431 3.871196 3.833195 42 H 5.362939 6.108892 5.433879 6.185485 6.094046 43 H 4.887172 5.066435 4.698360 5.102216 5.371876 44 H 2.733699 1.090368 2.190326 2.807921 4.226818 45 H 3.309036 1.090313 2.180522 2.761910 4.198680 46 H 6.023342 4.220513 2.781784 2.169504 1.092029 47 H 6.795275 4.715378 3.510898 2.171523 1.092350 48 H 5.800365 4.242345 2.824841 2.173979 1.092278 16 17 18 19 20 16 C 0.000000 17 C 2.431295 0.000000 18 C 2.226554 1.365993 0.000000 19 C 7.734913 6.613659 5.702202 0.000000 20 C 3.596573 2.537513 1.474679 4.227605 0.000000 21 C 4.716931 3.034781 2.503545 3.719582 1.400247 22 C 5.972915 4.411628 3.775459 2.453544 2.420877 23 C 6.316453 5.202714 4.266769 1.435440 2.792165 24 C 5.538494 4.939341 3.764802 2.453808 2.421010 25 C 4.155876 3.756627 2.486854 3.720125 1.399861 26 C 3.866647 6.243147 5.748598 10.259022 6.749658 27 C 4.882233 7.240954 6.555060 10.498619 7.364218 28 C 6.137902 8.534809 7.909093 11.834480 8.745736 29 C 6.585761 8.991433 8.551408 12.879977 9.539377 30 C 5.874209 8.214141 7.955380 12.694267 9.079991 31 C 4.527798 6.848313 6.598247 11.451502 7.747381 32 H 6.812150 8.021433 7.119049 8.896134 7.198936 33 H 5.697763 7.609175 7.193435 11.235004 8.049745 34 H 2.453032 4.195328 3.175549 7.072130 3.772381 35 H 2.120054 4.267294 4.329111 9.790080 5.699086 36 H 3.489695 1.079775 2.208769 6.611371 2.940056 37 H 4.822884 2.753585 2.729224 4.584735 2.161137 38 H 6.859514 5.077124 4.648607 2.675362 3.403670 39 H 6.179939 5.875678 4.633384 2.675780 3.403980 40 H 3.778662 4.023011 2.686508 4.593624 2.150935 41 H 4.904159 7.143565 6.283626 9.740739 6.905726 42 H 7.650952 10.059242 9.629251 13.898638 10.611279 43 H 6.517803 8.773206 8.654896 13.585999 9.854579 44 H 3.356409 5.095841 4.951331 9.788065 6.059558 45 H 2.579515 3.930979 3.509076 8.030064 4.423403 46 H 2.771796 4.805762 4.202455 8.590699 5.102968 47 H 2.697418 4.500994 4.416757 9.468623 5.611775 48 H 3.440350 5.716441 5.412533 10.249839 6.538564 21 22 23 24 25 21 C 0.000000 22 C 1.385599 0.000000 23 C 2.407633 1.399686 0.000000 24 C 2.789235 2.426705 1.399145 0.000000 25 C 2.414394 2.789160 2.407576 1.386123 0.000000 26 C 8.005957 9.042554 8.998241 7.904938 6.702728 27 C 8.679061 9.581360 9.337924 8.132120 7.056910 28 C 10.062253 10.964660 10.698446 9.472501 8.421702 29 C 10.818430 11.820520 11.681178 10.510700 9.378406 30 C 10.293856 11.396486 11.419732 10.343358 9.121444 31 C 8.937351 10.064415 10.147837 9.122094 7.867777 32 H 7.957236 8.390881 8.115091 7.366158 6.877842 33 H 9.046939 10.005305 10.067624 9.182828 8.135356 34 H 5.091789 5.978452 5.818413 4.709316 3.526902 35 H 6.793368 8.061466 8.385737 7.534713 6.162458 36 H 2.942628 4.261963 5.272378 5.281480 4.281287 37 H 1.084398 2.133398 3.385687 3.873398 3.401978 38 H 2.146844 1.083863 2.157581 3.408485 3.872997 39 H 3.873211 3.408593 2.157025 1.083983 2.147639 40 H 3.395687 3.872712 3.390758 2.142449 1.083569 41 H 8.239260 9.026632 8.651258 7.392708 6.419334 42 H 11.896432 12.887377 12.720032 11.529909 10.419542 43 H 11.021440 12.176241 12.282845 11.252811 9.998160 44 H 6.996908 8.149255 8.469595 7.717651 6.493471 45 H 5.341748 6.429208 6.724753 6.024353 4.851584 46 H 6.461689 7.448863 7.319283 6.159640 4.928141 47 H 6.817070 7.974665 8.117603 7.145153 5.828775 48 H 7.844170 8.946330 8.938210 7.824837 6.542738 26 27 28 29 30 26 C 0.000000 27 C 1.393751 0.000000 28 C 2.405785 1.385302 0.000000 29 C 2.825213 2.428903 1.384945 0.000000 30 C 2.443027 2.785973 2.380727 1.390392 0.000000 31 C 1.394888 2.378967 2.720494 2.394067 1.384316 32 H 5.559910 5.492928 6.270400 7.037790 7.091231 33 H 3.049622 3.543240 3.917977 3.899524 3.445782 34 H 3.196795 3.609179 4.993517 5.877017 5.634970 35 H 2.758452 4.040170 4.998703 5.055766 4.099529 36 H 7.296797 8.316144 9.604966 10.031225 9.209456 37 H 8.304623 9.118436 10.487247 11.129044 10.480142 38 H 10.013882 10.597503 11.981681 12.807409 12.337653 39 H 8.132001 8.174748 9.462082 10.593084 10.567364 40 H 5.898289 6.137675 7.480740 8.486346 8.320404 41 H 2.146040 1.081633 2.145988 3.402898 3.867499 42 H 3.908191 3.404874 2.147691 1.083160 2.162221 43 H 3.410132 3.868868 3.377266 2.162209 1.083387 44 H 2.752581 3.992806 4.928326 4.987576 4.058911 45 H 3.461343 4.469134 5.690028 6.121596 5.430930 46 H 3.332381 3.678445 4.770691 5.476137 5.248285 47 H 4.010154 4.743016 5.666746 5.989950 5.425489 48 H 2.668717 3.205889 3.956682 4.270924 3.875570 31 32 33 34 35 31 C 0.000000 32 H 6.399966 0.000000 33 H 2.983744 4.162711 0.000000 34 H 4.434801 5.025235 4.939666 0.000000 35 H 2.823872 7.125634 4.717951 3.490943 0.000000 36 H 7.845975 8.835522 8.538030 5.235552 5.212365 37 H 9.101477 8.415011 9.218616 5.622270 6.806252 38 H 10.990945 9.137388 10.837069 6.999179 8.928227 39 H 9.422569 7.413994 9.462971 4.995937 8.072215 40 H 7.124748 6.524832 7.563084 2.752326 5.623876 41 H 3.367026 5.154862 4.126231 3.169603 4.522666 42 H 3.386795 7.796214 4.661514 6.930431 6.063054 43 H 2.135606 7.883772 3.961674 6.556538 4.572227 44 H 2.821557 5.160975 2.696230 3.633690 2.562643 45 H 4.113804 4.605334 3.796723 2.539885 3.070274 46 H 4.258927 7.389871 6.180002 2.647944 3.061398 47 H 4.432640 8.586501 6.758101 3.889114 2.512478 48 H 3.076706 7.833399 5.640587 3.742945 2.474027 36 37 38 39 40 36 H 0.000000 37 H 2.336621 0.000000 38 H 4.726881 2.457372 0.000000 39 H 6.291840 4.957339 4.303477 0.000000 40 H 4.747470 4.298100 4.956558 2.472115 0.000000 41 H 8.219298 8.790142 10.065090 7.332844 5.455390 42 H 11.095151 12.212113 13.878772 11.571528 9.507780 43 H 9.719474 11.124029 13.085640 11.529213 9.238645 44 H 5.985948 7.000295 8.945462 8.242328 6.075892 45 H 4.836501 5.447435 7.241225 6.598894 4.561254 46 H 5.816610 6.899153 8.475792 6.380915 4.040825 47 H 5.392947 7.007451 8.908466 7.556192 5.158000 48 H 6.714248 8.125856 9.936819 8.085892 5.700330 41 42 43 44 45 41 H 0.000000 42 H 4.287885 0.000000 43 H 4.950479 2.518492 0.000000 44 H 4.475644 5.984517 4.538702 0.000000 45 H 4.538524 7.176754 6.087471 1.771956 0.000000 46 H 3.518080 6.436018 6.082712 4.762064 4.411356 47 H 4.911911 6.909410 6.005908 4.906869 4.853036 48 H 3.563918 5.172167 4.573759 4.424063 4.756252 46 47 48 46 H 0.000000 47 H 1.775960 0.000000 48 H 1.774637 1.771166 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2319136 0.0729730 0.0655462 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.4767454633 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4342890131 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-13308.chk" B after Tr= 0.000086 -0.000031 0.000017 Rot= 1.000000 0.000001 0.000001 -0.000002 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 6.66D-15 for 3647. Iteration 1 A*A^-1 deviation from orthogonality is 3.35D-15 for 3634 726. Iteration 1 A^-1*A deviation from unit magnitude is 7.11D-15 for 3647. Iteration 1 A^-1*A deviation from orthogonality is 1.97D-15 for 2428 2078. Error on total polarization charges = 0.01037 SCF Done: E(RwB97XD) = -1794.99735037 A.U. after 5 cycles NFock= 5 Conv=0.46D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001816 0.000002712 -0.000001049 2 9 0.000001273 -0.000000012 0.000001139 3 9 -0.000003106 0.000000282 0.000001024 4 8 -0.000002386 0.000001579 -0.000003529 5 7 0.000001813 -0.000001166 0.000002406 6 7 -0.000000857 -0.000002222 -0.000000813 7 7 -0.000000645 -0.000006013 -0.000001920 8 7 -0.000006790 0.000005075 -0.000001858 9 7 0.000000635 -0.000003918 -0.000001885 10 6 0.000005089 0.000003413 0.000001081 11 6 0.000003895 0.000004104 -0.000002493 12 6 0.000002118 0.000005251 0.000002008 13 6 0.000001672 -0.000008395 0.000002511 14 6 -0.000000530 0.000003477 -0.000000379 15 6 -0.000005568 0.000000496 -0.000001408 16 6 0.000004425 0.000001679 0.000000123 17 6 0.000002610 0.000002239 0.000005743 18 6 -0.000000129 -0.000003933 -0.000000680 19 6 -0.000001696 -0.000001298 -0.000003234 20 6 -0.000001657 0.000000290 -0.000001533 21 6 -0.000000668 0.000000139 -0.000000121 22 6 -0.000000791 -0.000000697 0.000002185 23 6 0.000002475 -0.000002775 -0.000002646 24 6 -0.000000329 -0.000000183 -0.000001640 25 6 0.000000480 -0.000002231 0.000001053 26 6 -0.000001692 0.000003905 -0.000002130 27 6 -0.000004900 -0.000000873 0.000003928 28 6 0.000005859 -0.000002071 -0.000006910 29 6 -0.000003839 0.000001726 0.000000482 30 6 -0.000001558 0.000001573 0.000006481 31 6 0.000002232 0.000000010 -0.000002387 32 1 0.000002359 -0.000003586 -0.000001193 33 1 0.000002709 0.000000565 0.000002787 34 1 -0.000001454 0.000003048 -0.000003402 35 1 0.000000605 0.000000588 0.000001690 36 1 -0.000001133 0.000000249 0.000003488 37 1 0.000000303 -0.000000074 -0.000000272 38 1 0.000001995 -0.000001183 -0.000001028 39 1 -0.000001858 -0.000002253 -0.000000768 40 1 -0.000000919 -0.000001573 -0.000000231 41 1 -0.000000846 -0.000001096 0.000000683 42 1 -0.000000339 0.000000475 -0.000000746 43 1 0.000000518 0.000001295 0.000001368 44 1 0.000000637 0.000000417 0.000002309 45 1 0.000001008 -0.000001215 0.000000610 46 1 0.000000094 -0.000000481 -0.000000059 47 1 -0.000001059 0.000001879 -0.000000151 48 1 -0.000001872 0.000000780 0.000001368 ------------------------------------------------------------------- Cartesian Forces: Max 0.000008395 RMS 0.000002530 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000007580 RMS 0.000001611 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= 1.59D-09 DEPred=-2.00D-11 R=-7.96D+01 Trust test=-7.96D+01 RLast= 3.92D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 ITU= -1 0 -1 0 0 0 -1 0 0 -1 -1 -1 0 0 -1 0 0 -1 0 -1 ITU= 0 0 -1 0 -1 0 -1 -1 0 0 0 -1 0 0 -1 -1 0 -1 0 -1 ITU= -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 -1 ITU= 0 -1 0 -1 0 0 0 -1 0 0 -1 -1 0 0 0 -1 0 0 0 -1 Eigenvalues --- 0.00000 0.00004 0.00096 0.00115 0.00259 Eigenvalues --- 0.00483 0.00570 0.00675 0.00829 0.01113 Eigenvalues --- 0.01176 0.01247 0.01370 0.01628 0.01745 Eigenvalues --- 0.01785 0.01876 0.01920 0.01983 0.02023 Eigenvalues --- 0.02101 0.02149 0.02177 0.02206 0.02253 Eigenvalues --- 0.02280 0.02323 0.02478 0.02522 0.02592 Eigenvalues --- 0.02747 0.03016 0.03105 0.03449 0.03617 Eigenvalues --- 0.03806 0.04115 0.04198 0.04469 0.04859 Eigenvalues --- 0.05072 0.05152 0.05515 0.05801 0.06403 Eigenvalues --- 0.06697 0.07065 0.07638 0.08506 0.09195 Eigenvalues --- 0.09756 0.10937 0.11591 0.11861 0.12365 Eigenvalues --- 0.13037 0.13344 0.13658 0.14252 0.14524 Eigenvalues --- 0.14908 0.15408 0.15476 0.15712 0.15787 Eigenvalues --- 0.16028 0.16629 0.17109 0.17393 0.18040 Eigenvalues --- 0.18825 0.19140 0.19693 0.20583 0.21024 Eigenvalues --- 0.21125 0.21750 0.21857 0.22123 0.22262 Eigenvalues --- 0.22477 0.22829 0.23693 0.24844 0.24984 Eigenvalues --- 0.25744 0.26727 0.27316 0.27600 0.28541 Eigenvalues --- 0.28975 0.30426 0.30458 0.31113 0.31358 Eigenvalues --- 0.31712 0.32491 0.33150 0.33394 0.33869 Eigenvalues --- 0.34182 0.34527 0.34929 0.35123 0.35214 Eigenvalues --- 0.35401 0.35500 0.35609 0.35646 0.36010 Eigenvalues --- 0.36094 0.36483 0.36871 0.36953 0.37380 Eigenvalues --- 0.38143 0.39260 0.40471 0.41096 0.41621 Eigenvalues --- 0.42851 0.43532 0.45147 0.45572 0.45757 Eigenvalues --- 0.46093 0.47451 0.48492 0.48753 0.49865 Eigenvalues --- 0.50925 0.51461 0.52197 0.53851 0.56441 Eigenvalues --- 0.58547 0.62318 1.20083 Eigenvalue 1 is 4.67D-11 Eigenvector: D73 D74 D75 D76 D50 1 -0.27587 -0.27167 -0.25089 -0.24670 -0.22235 D48 D52 D19 D17 D18 1 -0.22233 -0.20374 0.19171 0.16496 0.15725 Eigenvalue 2 is 4.35D-05 Eigenvector: D68 D66 D5 D67 D6 1 -0.26200 -0.25745 0.22924 -0.21890 0.21515 D65 D64 D7 D75 D63 1 -0.21435 -0.20477 0.19445 0.17013 -0.16167 En-DIIS/RFO-DIIS IScMMF= 0 using points: 260 259 258 257 256 RFO step: Lambda=-1.21961742D-09. DidBck=T Rises=F RFO-DIIS coefs: 0.00376 -0.05059 0.13139 0.00015 0.91528 Iteration 1 RMS(Cart)= 0.00008837 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27539 0.00000 0.00000 -0.00001 0.00000 3.27538 R2 3.24656 0.00000 0.00002 0.00000 0.00002 3.24657 R3 2.55986 0.00000 0.00000 0.00000 -0.00001 2.55986 R4 2.54147 0.00000 -0.00001 0.00000 -0.00001 2.54146 R5 2.65408 -0.00001 -0.00002 0.00000 -0.00001 2.65407 R6 1.84111 0.00000 -0.00001 0.00000 -0.00001 1.84110 R7 2.55559 0.00000 0.00000 0.00000 0.00000 2.55559 R8 2.54012 0.00000 0.00001 0.00000 0.00001 2.54013 R9 2.73568 0.00000 0.00000 0.00000 0.00000 2.73568 R10 2.49454 0.00000 0.00000 0.00000 0.00000 2.49454 R11 2.56897 0.00000 0.00000 0.00000 0.00000 2.56897 R12 2.49731 0.00000 -0.00001 0.00000 -0.00001 2.49730 R13 2.46223 -0.00001 -0.00001 0.00000 -0.00001 2.46222 R14 2.60715 0.00000 0.00000 0.00000 0.00000 2.60716 R15 2.19181 0.00000 0.00000 0.00000 0.00000 2.19182 R16 2.04249 0.00000 0.00000 0.00000 0.00000 2.04249 R17 2.04181 0.00000 -0.00001 0.00000 -0.00001 2.04180 R18 2.93576 0.00001 0.00003 0.00000 0.00003 2.93579 R19 2.06050 0.00000 0.00000 0.00000 0.00000 2.06050 R20 2.06039 0.00000 0.00000 0.00000 0.00000 2.06040 R21 2.95522 0.00000 0.00000 0.00001 0.00001 2.95523 R22 2.88413 0.00000 0.00000 0.00000 0.00000 2.88413 R23 2.90170 0.00000 0.00001 0.00000 0.00001 2.90171 R24 2.84683 0.00000 0.00000 0.00000 0.00000 2.84683 R25 2.06380 0.00000 -0.00001 0.00000 0.00000 2.06379 R26 2.06364 0.00000 0.00001 0.00000 0.00001 2.06364 R27 2.06424 0.00000 0.00000 0.00000 0.00000 2.06424 R28 2.06411 0.00000 0.00000 0.00000 0.00000 2.06410 R29 2.58135 0.00000 0.00000 0.00000 0.00000 2.58135 R30 2.04048 0.00000 0.00001 0.00000 0.00001 2.04049 R31 2.78674 0.00000 0.00000 -0.00001 -0.00001 2.78673 R32 2.71259 0.00000 0.00000 0.00000 -0.00001 2.71258 R33 2.64608 0.00000 0.00000 0.00000 0.00000 2.64608 R34 2.64535 0.00000 0.00000 0.00000 0.00000 2.64535 R35 2.61840 0.00000 0.00000 0.00000 0.00000 2.61841 R36 2.04921 0.00000 0.00000 0.00000 0.00000 2.04921 R37 2.64502 0.00000 0.00000 0.00000 0.00001 2.64503 R38 2.04820 0.00000 0.00000 0.00000 0.00000 2.04820 R39 2.64400 0.00000 0.00000 0.00000 -0.00001 2.64399 R40 2.61939 0.00000 -0.00001 0.00000 0.00000 2.61939 R41 2.04843 0.00000 0.00000 0.00000 0.00000 2.04843 R42 2.04765 0.00000 0.00000 0.00000 0.00000 2.04765 R43 2.63381 0.00000 0.00000 0.00000 0.00000 2.63380 R44 2.63596 -0.00001 -0.00001 0.00000 -0.00001 2.63595 R45 2.61784 0.00000 0.00001 0.00000 0.00001 2.61785 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61717 0.00000 0.00001 0.00000 0.00001 2.61718 R48 2.62746 0.00000 0.00000 0.00000 0.00000 2.62746 R49 2.04687 0.00000 0.00000 0.00000 0.00000 2.04688 R50 2.61598 0.00000 -0.00001 0.00000 -0.00001 2.61597 R51 2.04731 0.00000 0.00000 0.00000 0.00000 2.04730 A1 1.56332 0.00000 0.00001 0.00000 0.00001 1.56333 A2 1.86064 0.00000 -0.00001 -0.00001 -0.00001 1.86063 A3 1.91280 0.00000 0.00000 0.00000 0.00000 1.91280 A4 2.11299 0.00000 -0.00001 0.00000 -0.00001 2.11298 A5 2.25552 0.00000 0.00001 -0.00001 0.00000 2.25553 A6 1.78837 0.00000 0.00000 0.00000 0.00000 1.78837 A7 1.78571 0.00000 0.00001 0.00000 0.00001 1.78572 A8 1.95766 0.00000 0.00001 0.00001 0.00002 1.95767 A9 2.00894 0.00000 -0.00001 0.00000 -0.00001 2.00893 A10 2.12277 0.00000 0.00000 0.00000 0.00000 2.12277 A11 2.15145 0.00000 0.00001 0.00000 0.00001 2.15146 A12 1.92894 0.00000 0.00000 -0.00001 -0.00001 1.92893 A13 2.14437 0.00000 0.00000 0.00000 0.00000 2.14437 A14 2.20985 0.00000 0.00000 0.00000 0.00000 2.20985 A15 1.95448 0.00000 0.00001 0.00000 0.00001 1.95449 A16 1.90063 0.00000 0.00002 0.00000 0.00002 1.90065 A17 1.86028 0.00000 0.00000 0.00000 -0.00001 1.86027 A18 1.93133 0.00000 0.00001 0.00000 0.00000 1.93133 A19 1.91790 0.00000 -0.00003 0.00000 -0.00002 1.91788 A20 1.89710 0.00000 -0.00001 0.00001 0.00000 1.89710 A21 1.91354 0.00000 0.00000 -0.00001 -0.00001 1.91353 A22 1.92944 0.00000 0.00000 0.00000 0.00001 1.92945 A23 1.86965 0.00000 -0.00001 0.00000 -0.00002 1.86963 A24 1.91502 0.00000 -0.00001 0.00000 -0.00001 1.91501 A25 1.90807 0.00000 0.00002 0.00001 0.00003 1.90810 A26 1.92754 0.00000 0.00000 0.00000 0.00000 1.92754 A27 1.94412 0.00000 0.00000 0.00001 0.00001 1.94413 A28 1.92664 0.00000 -0.00001 0.00000 -0.00002 1.92662 A29 1.88489 0.00000 0.00001 0.00000 0.00000 1.88489 A30 1.91483 0.00000 0.00001 0.00000 0.00001 1.91484 A31 1.90222 0.00000 0.00000 0.00000 0.00000 1.90223 A32 1.88995 0.00000 0.00000 0.00000 -0.00001 1.88994 A33 1.92285 0.00000 0.00000 0.00000 0.00000 1.92285 A34 1.92530 0.00000 0.00001 0.00000 0.00001 1.92531 A35 1.92877 0.00000 0.00000 0.00000 0.00000 1.92877 A36 1.89867 0.00000 0.00000 0.00000 0.00000 1.89867 A37 1.89668 0.00000 -0.00001 0.00000 0.00000 1.89667 A38 1.89083 0.00000 0.00000 0.00000 0.00000 1.89083 A39 1.98478 0.00000 -0.00001 -0.00001 -0.00001 1.98477 A40 2.14638 0.00000 0.00001 0.00000 0.00001 2.14639 A41 2.15193 0.00000 0.00000 0.00001 0.00000 2.15194 A42 1.92596 0.00000 -0.00001 0.00000 -0.00001 1.92595 A43 2.10973 0.00000 0.00000 -0.00001 0.00000 2.10973 A44 2.24728 0.00000 0.00001 0.00001 0.00002 2.24729 A45 1.99294 0.00000 0.00000 0.00000 0.00000 1.99294 A46 2.08175 0.00000 0.00000 0.00000 0.00000 2.08175 A47 2.20844 0.00000 0.00000 0.00000 0.00000 2.20844 A48 2.11336 0.00000 0.00000 0.00000 0.00000 2.11336 A49 2.09043 0.00000 0.00000 0.00000 0.00000 2.09043 A50 2.07939 0.00000 0.00000 0.00000 0.00000 2.07939 A51 2.10631 0.00000 0.00000 0.00000 0.00000 2.10631 A52 2.10029 0.00000 0.00000 0.00000 0.00000 2.10029 A53 2.07644 0.00000 0.00001 -0.00001 0.00000 2.07644 A54 2.08794 0.00000 0.00000 0.00000 0.00000 2.08794 A55 2.09921 0.00000 0.00001 0.00000 0.00001 2.09922 A56 2.09600 0.00000 -0.00001 0.00000 -0.00001 2.09599 A57 2.09184 0.00000 0.00001 0.00000 0.00000 2.09184 A58 2.09287 0.00000 -0.00001 0.00001 -0.00001 2.09286 A59 2.09847 0.00000 0.00000 0.00000 0.00000 2.09847 A60 2.08788 0.00000 0.00000 0.00000 0.00000 2.08788 A61 2.09572 0.00000 0.00000 0.00000 0.00000 2.09572 A62 2.09958 0.00000 0.00000 0.00000 0.00001 2.09958 A63 2.10633 0.00000 0.00000 0.00000 0.00001 2.10633 A64 2.08526 0.00000 0.00000 0.00000 0.00000 2.08526 A65 2.09158 0.00000 0.00000 -0.00001 -0.00001 2.09157 A66 2.09925 0.00000 -0.00001 0.00000 -0.00001 2.09924 A67 2.13975 0.00000 0.00001 0.00000 0.00001 2.13976 A68 2.04377 0.00000 0.00000 0.00000 0.00001 2.04377 A69 2.09303 0.00000 0.00000 0.00000 0.00000 2.09303 A70 2.08885 0.00000 -0.00001 0.00000 -0.00001 2.08884 A71 2.10130 0.00000 0.00000 0.00000 0.00000 2.10130 A72 2.06890 0.00000 0.00000 0.00000 0.00001 2.06891 A73 2.07602 0.00000 0.00001 0.00000 0.00001 2.07603 A74 2.13826 0.00000 -0.00001 0.00000 -0.00002 2.13824 A75 2.06200 0.00000 0.00000 0.00000 0.00000 2.06201 A76 2.10255 0.00000 -0.00001 0.00000 -0.00001 2.10255 A77 2.11863 0.00000 0.00000 0.00000 0.00000 2.11863 A78 2.08163 0.00000 0.00000 0.00000 0.00000 2.08163 A79 2.11829 0.00000 0.00000 -0.00001 -0.00001 2.11828 A80 2.08327 0.00000 0.00000 0.00000 0.00001 2.08327 A81 2.08378 0.00000 -0.00001 0.00000 -0.00001 2.08377 A82 2.05168 0.00000 0.00001 0.00000 0.00001 2.05170 A83 2.14768 0.00000 0.00000 0.00000 0.00000 2.14767 A84 3.14148 0.00000 0.00002 0.00000 0.00001 3.14150 A85 3.14188 0.00000 0.00001 -0.00001 0.00000 3.14188 D1 0.00026 0.00000 0.00000 -0.00001 -0.00001 0.00025 D2 3.12761 0.00000 0.00001 0.00000 0.00002 3.12762 D3 0.00808 0.00000 -0.00001 0.00001 0.00000 0.00808 D4 -3.11311 0.00000 0.00002 0.00000 0.00002 -3.11309 D5 1.26438 0.00000 -0.00003 -0.00003 -0.00006 1.26432 D6 -0.84907 0.00000 -0.00002 -0.00003 -0.00005 -0.84912 D7 -2.95010 0.00000 -0.00002 -0.00003 -0.00004 -2.95015 D8 0.00508 0.00000 0.00000 0.00000 0.00000 0.00508 D9 3.08670 0.00000 -0.00003 0.00001 -0.00003 3.08667 D10 -0.00610 0.00000 0.00001 -0.00001 0.00000 -0.00610 D11 -3.14019 0.00000 0.00003 0.00000 0.00004 -3.14016 D12 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0.00728 0.00000 -0.00001 0.00001 0.00000 0.00728 D86 3.13922 0.00000 -0.00001 0.00000 -0.00001 3.13921 D87 -3.11602 0.00000 -0.00001 0.00000 0.00000 -3.11602 D88 0.01591 0.00000 -0.00001 0.00000 -0.00001 0.01590 D89 3.13796 0.00000 0.00001 -0.00001 0.00000 3.13796 D90 0.00040 0.00000 0.00000 0.00000 0.00000 0.00040 D91 0.00601 0.00000 0.00002 -0.00001 0.00001 0.00602 D92 -3.13155 0.00000 0.00000 0.00000 0.00001 -3.13154 D93 -3.14157 0.00000 -0.00001 0.00000 -0.00001 -3.14158 D94 0.00317 0.00000 0.00000 0.00001 0.00000 0.00318 D95 -0.00401 0.00000 0.00000 0.00000 -0.00001 -0.00402 D96 3.14073 0.00000 0.00001 0.00000 0.00001 3.14074 D97 -0.00002 0.00000 0.00001 0.00001 0.00002 -0.00001 D98 -3.13508 0.00000 0.00000 0.00001 0.00001 -3.13507 D99 3.13841 0.00000 0.00000 0.00001 0.00000 3.13841 D100 0.00335 0.00000 -0.00001 0.00000 0.00000 0.00335 D101 -3.10961 0.00000 -0.00004 -0.00001 -0.00005 -3.10967 D102 0.02724 0.00000 -0.00004 -0.00001 -0.00005 0.02719 D103 0.00175 0.00000 0.00001 0.00001 0.00002 0.00177 D104 3.13860 0.00000 0.00000 0.00001 0.00002 3.13862 D105 -0.02217 0.00000 0.00002 0.00001 0.00003 -0.02214 D106 3.10869 0.00000 0.00003 0.00002 0.00005 3.10873 D107 -3.13278 0.00000 -0.00002 -0.00002 -0.00004 -3.13281 D108 -0.00192 0.00000 -0.00001 -0.00001 -0.00003 -0.00195 D109 3.13918 0.00000 -0.00001 -0.00001 -0.00001 3.13916 D110 -0.00043 0.00000 0.00000 -0.00001 -0.00001 -0.00044 D111 0.00236 0.00000 -0.00001 -0.00001 -0.00002 0.00234 D112 -3.13725 0.00000 0.00000 -0.00001 -0.00001 -3.13726 D113 -3.14044 0.00000 0.00001 0.00000 0.00001 -3.14043 D114 0.00061 0.00000 0.00001 0.00000 0.00001 0.00062 D115 -0.00084 0.00000 0.00001 0.00000 0.00000 -0.00083 D116 3.14021 0.00000 0.00001 0.00000 0.00001 3.14022 D117 0.00070 0.00000 -0.00001 0.00000 -0.00001 0.00069 D118 3.14115 0.00000 0.00001 0.00000 0.00000 3.14116 D119 -3.14034 0.00000 -0.00001 0.00000 -0.00001 -3.14035 D120 0.00011 0.00000 0.00001 -0.00001 0.00000 0.00011 D121 3.13174 0.00000 0.00003 0.00001 0.00003 3.13177 D122 0.00070 0.00000 0.00002 0.00000 0.00002 0.00072 D123 -0.00874 0.00000 0.00001 0.00002 0.00002 -0.00872 D124 -3.13978 0.00000 0.00000 0.00001 0.00001 -3.13977 Item Value Threshold Converged? Maximum Force 0.000008 0.000002 NO RMS Force 0.000002 0.000001 NO Maximum Displacement 0.000425 0.000006 NO RMS Displacement 0.000088 0.000004 NO Predicted change in Energy=-1.759404D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992917 7.927655 6.677226 2 9 0 -2.007014 10.812366 2.835648 3 9 0 2.412016 9.469390 -0.000119 4 8 0 1.072968 8.393427 4.471206 5 7 0 1.117264 11.169666 5.084480 6 7 0 2.151751 10.906511 5.914816 7 7 0 2.699690 12.550808 4.462459 8 7 0 -0.511400 7.358184 6.486208 9 7 0 3.789856 4.281999 11.978580 10 6 0 3.071518 11.759273 5.503273 11 6 0 1.464110 12.145275 4.227334 12 6 0 -0.104892 10.396131 5.145328 13 6 0 -0.064497 9.169026 4.193429 14 6 0 -1.365223 8.319453 4.372149 15 6 0 -1.373812 7.104265 3.433502 16 6 0 -1.499403 7.859298 5.800339 17 6 0 -2.209274 7.235622 8.040517 18 6 0 -0.890952 7.007094 7.765311 19 6 0 2.997897 4.744319 11.268415 20 6 0 0.109689 6.428984 8.681374 21 6 0 -0.108378 6.398473 10.064199 22 6 0 0.832852 5.843645 10.916339 23 6 0 2.017544 5.316217 10.389598 24 6 0 2.251304 5.348961 9.010511 25 6 0 1.300606 5.902612 8.167317 26 6 0 0.062453 9.652394 2.751354 27 6 0 1.187966 9.325437 1.997130 28 6 0 1.313247 9.799648 0.701558 29 6 0 0.352940 10.600249 0.105795 30 6 0 -0.775593 10.932582 0.846852 31 6 0 -0.899265 10.457762 2.141289 32 1 0 4.042581 11.816599 5.974398 33 1 0 0.794665 12.524675 3.468830 34 1 0 0.904663 7.946536 5.320418 35 1 0 -2.219816 8.957063 4.135853 36 1 0 -2.757796 7.021993 8.945730 37 1 0 -1.011552 6.825590 10.485823 38 1 0 0.658273 5.825496 11.985895 39 1 0 3.170025 4.940478 8.605408 40 1 0 1.475421 5.924270 7.098162 41 1 0 1.961265 8.705400 2.430137 42 1 0 0.485446 10.953776 -0.909438 43 1 0 -1.558906 11.555870 0.432536 44 1 0 -0.946206 11.045175 4.900713 45 1 0 -0.210307 10.061418 6.177627 46 1 0 -0.494631 6.482348 3.614595 47 1 0 -2.270414 6.502904 3.599921 48 1 0 -1.365120 7.426694 2.389935 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.904210 0.000000 3 F 8.727954 5.419685 0.000000 4 O 4.649181 4.244126 4.789937 0.000000 5 N 5.471842 3.866008 5.515476 2.843513 0.000000 6 N 5.993535 5.175468 6.092578 3.092470 1.352358 7 N 7.660581 5.274633 5.430700 4.464316 2.190556 8 N 2.553177 5.243551 7.421320 2.764450 4.375475 9 N 9.348859 12.642887 13.126184 8.980311 10.105015 10 C 7.268894 5.814150 5.997152 4.048244 2.083779 11 C 6.607221 3.970155 5.092175 3.780056 1.344178 12 C 4.096434 3.020917 5.802526 2.419218 1.447661 13 C 4.035578 2.884009 4.879465 1.404471 2.488592 14 C 2.848907 2.997890 5.891232 2.441323 3.846279 15 C 3.717689 3.808987 5.631701 2.953895 5.045658 16 C 1.733259 4.215172 7.178921 2.944313 4.279946 17 C 1.718013 6.318597 9.539280 4.985339 5.939757 18 C 2.539610 6.326710 8.790586 4.077993 5.342920 19 C 8.191612 11.531777 12.233128 7.951314 9.113886 20 C 3.986074 7.607035 9.482252 4.744729 6.035471 21 C 4.704313 8.679817 10.820048 6.054502 7.004576 22 C 6.078625 9.902050 11.610721 6.935328 7.903035 23 C 6.760624 10.171867 11.196012 6.737122 7.950952 24 C 6.292514 9.279601 9.909350 5.591291 7.111988 25 C 4.975491 7.966977 8.981322 4.462870 6.105682 26 C 5.265214 2.373886 3.622781 2.358820 2.976276 27 C 6.429376 3.622426 2.346918 2.646303 3.596931 28 C 7.599737 4.074809 1.344885 4.030563 4.596234 29 C 7.843546 3.614758 2.351564 4.944221 5.069096 30 C 6.923826 2.342255 3.608204 4.795876 4.647215 31 C 5.599959 1.354617 4.065352 3.685064 3.638073 32 H 8.069453 6.888964 6.622914 4.774546 3.125373 33 H 6.765514 3.343999 4.897367 4.260214 2.133177 34 H 4.127034 4.781728 5.735792 0.974269 3.238740 35 H 2.848849 2.275515 6.230779 3.357465 4.114803 36 H 2.453898 7.229363 10.618141 6.047888 6.865022 37 H 4.432355 8.683922 11.343081 6.555833 7.251025 38 H 6.777332 10.756377 12.649827 7.952156 8.740729 39 H 7.114982 9.724759 9.754011 5.780323 7.444028 40 H 4.914955 7.361376 7.989410 3.627616 5.630041 41 H 6.571648 4.511206 2.587084 2.247746 3.718936 42 H 8.877719 4.500892 2.596524 5.987646 6.030992 43 H 7.363184 2.555102 4.506529 5.765298 5.380671 44 H 4.130853 2.333240 6.146455 3.360551 2.075374 45 H 3.541957 3.867933 6.737331 2.709402 2.045881 46 H 4.208331 4.652216 5.516990 2.615985 5.170079 47 H 3.467237 4.384627 6.609499 3.938453 5.954741 48 H 4.613193 3.474689 4.914440 3.348213 5.237618 6 7 8 9 10 6 N 0.000000 7 N 2.261259 0.000000 8 N 4.473197 6.431952 0.000000 9 N 9.128898 11.227366 7.624294 0.000000 10 C 1.320053 1.359441 5.759604 9.917421 0.000000 11 C 2.203402 1.321514 5.649902 11.283706 2.088248 12 C 2.438245 3.602030 3.345494 9.962179 3.475034 13 C 3.300573 4.376021 2.955623 9.967329 4.273132 14 C 4.630528 5.868222 2.474328 10.036616 5.726820 15 C 5.748355 6.878735 3.182332 10.375307 6.761213 16 C 4.757052 6.436814 1.302951 8.885043 6.015926 17 C 6.083796 8.071656 2.305141 7.760270 7.401877 18 C 5.280893 7.384735 1.379648 6.862051 6.587958 19 C 8.206680 10.361044 6.482049 1.159859 9.080300 20 C 5.645539 7.872997 2.463314 5.387462 6.876389 21 C 6.530542 8.781570 3.726325 4.831205 7.723468 22 C 7.237910 9.493350 4.871026 3.508699 8.325116 23 C 7.161918 9.377399 5.079531 2.595296 8.154753 24 C 6.362358 8.529503 4.247542 3.509271 7.352929 25 C 5.553126 7.738341 2.868481 4.832026 6.673360 26 C 3.993177 4.275944 4.420616 11.308244 4.589822 27 C 4.333237 4.331995 5.187461 11.481962 4.665230 28 C 5.395024 4.861633 6.538521 12.796455 5.476140 29 C 6.088862 5.319063 7.208865 13.881488 6.153598 30 C 5.852716 5.269617 6.681950 13.747325 6.096387 31 C 4.873354 4.766671 5.351275 12.525981 5.363207 32 H 2.099296 2.151367 6.393603 9.637649 1.080837 33 H 3.231561 2.148744 6.123970 12.220013 3.147834 34 H 3.266495 5.015729 1.926255 8.129224 4.389266 35 H 5.106433 6.101083 3.316514 10.930725 6.141696 36 H 6.955543 8.969485 3.347920 7.718646 8.262761 37 H 6.895978 9.101228 4.065800 5.634864 8.114092 38 H 8.056376 10.295596 5.827849 3.491310 9.113607 39 H 6.623422 8.677694 4.887658 3.492287 7.491923 40 H 5.165312 7.235797 2.525480 5.645542 6.256073 41 H 4.126034 4.411663 4.937689 10.680964 4.472467 42 H 7.024902 6.025833 8.283573 14.883977 6.961283 43 H 6.651770 5.946917 7.440752 14.657066 6.869831 44 H 3.262664 3.968823 4.036924 10.875064 4.124939 45 H 2.522414 4.196063 2.737399 9.113399 3.756040 46 H 5.645137 6.910049 3.002254 9.651664 6.643076 47 H 6.656278 7.875471 3.486586 10.576446 7.732295 48 H 6.074726 6.861092 4.184852 11.331593 6.938866 11 12 13 14 15 11 C 0.000000 12 C 2.522694 0.000000 13 C 3.346019 1.553554 0.000000 14 C 4.760567 2.549280 1.563842 0.000000 15 C 5.839156 3.921337 2.560279 1.535517 0.000000 16 C 5.443009 2.968034 2.521211 1.506478 2.487521 17 C 7.220720 4.774868 4.810219 3.917147 4.683997 18 C 6.668170 4.355201 4.256209 3.668892 4.359720 19 C 10.329737 8.891708 8.888854 8.909371 9.277233 20 C 7.372171 5.318639 5.261161 4.931395 5.495174 21 C 8.340710 6.338500 6.491829 6.137529 6.787165 22 C 9.211504 7.410065 7.553867 7.334002 7.902618 23 C 9.214978 7.603461 7.587591 7.528096 7.942649 24 C 8.347954 6.779765 6.569635 6.589195 6.879359 25 C 7.383836 5.594600 5.322100 5.229824 5.568256 26 C 3.218324 2.512421 1.526218 2.538102 3.003522 27 C 3.605767 3.567776 2.533152 3.629255 3.682319 28 C 4.237430 4.702553 3.806445 4.778955 4.684964 29 C 4.539701 5.064402 4.351023 5.133798 5.126130 30 C 4.232558 4.383437 3.849073 4.427620 4.658823 31 C 3.575587 3.107906 2.562998 3.125094 3.625045 32 H 3.131896 4.461683 5.200921 6.636382 7.615743 33 H 1.080476 2.854917 3.538868 4.813002 5.838183 34 H 4.374611 2.655254 1.924541 2.488104 3.075925 35 H 4.872820 2.750066 2.166482 1.092113 2.154502 36 H 8.144677 5.732866 5.869240 4.953817 5.683910 37 H 8.578848 6.487810 6.781064 6.303469 7.067115 38 H 10.039136 8.262353 8.510236 8.263382 8.883020 39 H 8.601557 7.243023 6.914356 7.064448 7.216442 40 H 6.851472 5.129180 4.619227 4.608395 4.789597 41 H 3.912776 3.807865 2.725410 3.871160 3.833159 42 H 5.363197 6.108983 5.433878 6.185450 6.093990 43 H 4.887383 5.066514 4.698361 5.102201 5.371857 44 H 2.733730 1.090368 2.190341 2.807937 4.226857 45 H 3.309044 1.090315 2.180520 2.761888 4.198657 46 H 6.023359 4.220514 2.781781 2.169510 1.092032 47 H 6.795341 4.715399 3.510915 2.171534 1.092349 48 H 5.800481 4.242396 2.824877 2.173981 1.092277 16 17 18 19 20 16 C 0.000000 17 C 2.431313 0.000000 18 C 2.226562 1.365993 0.000000 19 C 7.734899 6.613664 5.702196 0.000000 20 C 3.596573 2.537509 1.474674 4.227603 0.000000 21 C 4.716934 3.034778 2.503544 3.719584 1.400247 22 C 5.972916 4.411630 3.775459 2.453548 2.420879 23 C 6.316445 5.202719 4.266766 1.435437 2.792166 24 C 5.538483 4.939345 3.764797 2.453798 2.421011 25 C 4.155870 3.756628 2.486848 3.720115 1.399859 26 C 3.866639 6.243138 5.748596 10.258965 6.749647 27 C 4.882204 7.240932 6.555038 10.498534 7.364186 28 C 6.137876 8.534793 7.909074 11.834393 8.745707 29 C 6.585729 8.991411 8.551387 12.879899 9.539349 30 C 5.874182 8.214120 7.955365 12.694204 9.079970 31 C 4.527784 6.848299 6.598242 11.451451 7.747371 32 H 6.812056 8.021215 7.118880 8.895792 7.198733 33 H 5.697757 7.609078 7.193383 11.234843 8.049674 34 H 2.453053 4.195347 3.175576 7.072093 3.772396 35 H 2.120046 4.267302 4.329113 9.790055 5.699082 36 H 3.489716 1.079780 2.208782 6.611405 2.940071 37 H 4.822895 2.753578 2.729226 4.584737 2.161137 38 H 6.859520 5.077134 4.648613 2.675362 3.403675 39 H 6.179926 5.875683 4.633379 2.675764 3.403980 40 H 3.778657 4.023015 2.686506 4.593608 2.150935 41 H 4.904118 7.143529 6.283587 9.740633 6.905676 42 H 7.650917 10.059219 9.629229 13.898557 10.611250 43 H 6.517783 8.773192 8.654890 13.585947 9.854567 44 H 3.356362 5.095724 4.951269 9.787970 6.059499 45 H 2.579428 3.930821 3.508976 8.029959 4.423316 46 H 2.771829 4.805851 4.202484 8.590662 5.102970 47 H 2.697425 4.501055 4.416740 9.468554 5.611730 48 H 3.440354 5.716483 5.412538 10.249803 6.538554 21 22 23 24 25 21 C 0.000000 22 C 1.385600 0.000000 23 C 2.407635 1.399690 0.000000 24 C 2.789235 2.426705 1.399142 0.000000 25 C 2.414390 2.789156 2.407570 1.386121 0.000000 26 C 8.005929 9.042514 8.998199 7.904913 6.702726 27 C 8.679012 9.581298 9.337857 8.132070 7.056885 28 C 10.062210 10.964601 10.698378 9.472447 8.421674 29 C 10.818390 11.820468 11.681117 10.510650 9.378379 30 C 10.293824 11.396444 11.419683 10.343319 9.121425 31 C 8.937329 10.064383 10.147801 9.122069 7.867772 32 H 7.956948 8.390550 8.114785 7.365935 6.877686 33 H 9.046809 10.005149 10.067489 9.182750 8.135323 34 H 5.091779 5.978431 5.818390 4.709312 3.526929 35 H 6.793368 8.061460 8.385720 7.534693 6.162446 36 H 2.942647 4.261990 5.272410 5.281507 4.281305 37 H 1.084398 2.133397 3.385688 3.873397 3.401975 38 H 2.146851 1.083862 2.157579 3.408481 3.872993 39 H 3.873209 3.408590 2.157018 1.083981 2.147639 40 H 3.395683 3.872708 3.390749 2.142441 1.083569 41 H 8.239189 9.026548 8.651170 7.392640 6.419293 42 H 11.896392 12.887325 12.719969 11.529857 10.419512 43 H 11.021421 12.176212 12.282807 11.252780 9.998148 44 H 6.996813 8.149154 8.469512 7.717600 6.493444 45 H 5.341629 6.429088 6.724652 6.024285 4.851535 46 H 6.461705 7.448867 7.319259 6.159597 4.928108 47 H 6.817052 7.974637 8.117543 7.145067 5.828690 48 H 7.844168 8.946322 8.938184 7.824801 6.542710 26 27 28 29 30 26 C 0.000000 27 C 1.393749 0.000000 28 C 2.405791 1.385307 0.000000 29 C 2.825207 2.428901 1.384949 0.000000 30 C 2.443016 2.785968 2.380735 1.390395 0.000000 31 C 1.394883 2.378965 2.720505 2.394067 1.384311 32 H 5.559965 5.493030 6.270581 7.038001 7.091404 33 H 3.049738 3.543404 3.918226 3.899813 3.446047 34 H 3.196773 3.609138 4.993479 5.876979 5.634938 35 H 2.758455 4.040150 4.998686 5.055739 4.099510 36 H 7.296787 8.316125 9.604953 10.031203 9.209433 37 H 8.304596 9.118390 10.487209 11.129011 10.480116 38 H 10.013835 10.597433 11.981616 12.807352 12.337608 39 H 8.131981 8.174703 9.462030 10.593036 10.567327 40 H 5.898315 6.137678 7.480734 8.486338 8.320404 41 H 2.146035 1.081634 2.145994 3.402900 3.867495 42 H 3.908186 3.404873 2.147691 1.083161 2.162227 43 H 3.410123 3.868861 3.377269 2.162204 1.083386 44 H 2.752630 3.992867 4.928424 4.987683 4.059012 45 H 3.461365 4.469161 5.690085 6.121661 5.430989 46 H 3.332375 3.678380 4.770607 5.476054 5.248230 47 H 4.010190 4.742997 5.666714 5.989920 5.425489 48 H 2.668769 3.205895 3.956662 4.270887 3.875551 31 32 33 34 35 31 C 0.000000 32 H 6.400078 0.000000 33 H 2.983940 4.162715 0.000000 34 H 4.434780 5.025098 4.939619 0.000000 35 H 2.823869 7.125644 4.718037 3.490949 0.000000 36 H 7.845958 8.835281 8.537911 5.235577 5.212373 37 H 9.101458 8.414712 9.218470 5.622260 6.806262 38 H 10.990909 9.137010 10.836882 6.999150 8.928229 39 H 9.422546 7.413812 9.462918 4.995939 8.072191 40 H 7.124764 6.524775 7.563122 2.752398 5.623867 41 H 3.367022 5.154922 4.126342 3.169544 4.522636 42 H 3.386797 7.796465 4.661821 6.930393 6.063025 43 H 2.135604 7.883963 3.961939 6.556512 4.572216 44 H 2.821645 5.160997 2.696265 3.633653 2.562675 45 H 4.113852 4.605325 3.796734 2.539822 3.070272 46 H 4.258905 7.389804 6.180069 2.647962 3.061402 47 H 4.432669 8.586465 6.758226 3.889125 2.512504 48 H 3.076722 7.833445 5.640753 3.742977 2.474018 36 37 38 39 40 36 H 0.000000 37 H 2.336629 0.000000 38 H 4.726917 2.457380 0.000000 39 H 6.291867 4.957337 4.303469 0.000000 40 H 4.747487 4.298099 4.956553 2.472109 0.000000 41 H 8.219267 8.790074 10.064996 7.332784 5.455381 42 H 11.095129 12.212081 13.878716 11.571475 9.507767 43 H 9.719457 11.124016 13.085610 11.529182 9.238648 44 H 5.985817 7.000187 8.945345 8.242296 6.075913 45 H 4.836341 5.447305 7.241094 6.598848 4.561256 46 H 5.816711 6.899188 8.475807 6.380853 4.040767 47 H 5.393020 7.007461 8.908459 7.556087 5.157885 48 H 6.714296 8.125869 9.936821 8.085847 5.700294 41 42 43 44 45 41 H 0.000000 42 H 4.287890 0.000000 43 H 4.950473 2.518489 0.000000 44 H 4.475676 5.984634 4.538813 0.000000 45 H 4.538523 7.176829 6.087543 1.771958 0.000000 46 H 3.518001 6.435923 6.082664 4.762080 4.411318 47 H 4.911872 6.909367 6.005917 4.906914 4.853002 48 H 3.563922 5.172115 4.573736 4.424127 4.756257 46 47 48 46 H 0.000000 47 H 1.775962 0.000000 48 H 1.774635 1.771161 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2319098 0.0729739 0.0655474 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.4779015740 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4354454038 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-13308.chk" B after Tr= -0.000049 0.000016 -0.000001 Rot= 1.000000 0.000000 -0.000001 0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 6.22D-15 for 3648. Iteration 1 A*A^-1 deviation from orthogonality is 2.60D-15 for 1331 711. Iteration 1 A^-1*A deviation from unit magnitude is 6.33D-15 for 3655. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2802 2683. Error on total polarization charges = 0.01037 SCF Done: E(RwB97XD) = -1794.99735037 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 -0.000002295 0.000001295 0.000002020 2 9 -0.000000089 0.000002424 0.000001899 3 9 -0.000001988 -0.000000626 -0.000000473 4 8 -0.000001218 -0.000000394 -0.000000117 5 7 -0.000000719 -0.000001705 0.000000041 6 7 0.000000108 -0.000002262 -0.000002024 7 7 0.000004190 -0.000002273 -0.000002573 8 7 0.000002144 0.000000758 0.000000033 9 7 -0.000000661 -0.000003240 -0.000002388 10 6 0.000000110 0.000001410 -0.000000645 11 6 0.000004089 -0.000000384 0.000003711 12 6 0.000002098 0.000000562 -0.000000957 13 6 -0.000000069 -0.000001130 0.000000606 14 6 0.000000636 0.000002827 0.000000193 15 6 -0.000001443 0.000002253 0.000000542 16 6 0.000000091 0.000000633 0.000002908 17 6 -0.000000351 0.000002954 0.000000621 18 6 -0.000002585 -0.000000409 -0.000001448 19 6 0.000001088 -0.000002569 -0.000001154 20 6 0.000000627 -0.000000433 -0.000000213 21 6 -0.000000620 -0.000000516 0.000002241 22 6 0.000001643 -0.000001409 -0.000000323 23 6 -0.000001075 -0.000001076 -0.000000187 24 6 -0.000001137 -0.000001707 -0.000001588 25 6 0.000001718 -0.000001925 -0.000001958 26 6 -0.000001536 -0.000000759 0.000000573 27 6 -0.000000914 0.000000677 -0.000000117 28 6 -0.000001198 0.000000711 -0.000001033 29 6 -0.000000432 0.000000177 0.000000693 30 6 0.000000037 0.000002034 0.000000699 31 6 0.000001559 0.000000713 0.000000137 32 1 0.000002423 -0.000002695 -0.000001148 33 1 0.000001489 0.000000308 0.000000139 34 1 -0.000000313 -0.000000905 -0.000000597 35 1 -0.000000014 0.000001327 0.000000778 36 1 0.000001299 0.000001432 0.000000732 37 1 0.000000387 0.000000427 -0.000000275 38 1 0.000000778 -0.000001119 -0.000000982 39 1 -0.000000924 -0.000002384 -0.000001857 40 1 -0.000001328 -0.000000625 -0.000000717 41 1 -0.000000850 -0.000000511 -0.000000332 42 1 -0.000001021 0.000000823 0.000000423 43 1 -0.000000678 0.000001697 0.000001368 44 1 0.000001514 0.000001203 0.000001452 45 1 0.000000840 0.000000164 -0.000000020 46 1 -0.000001777 0.000000670 0.000000061 47 1 -0.000001959 0.000002106 0.000000894 48 1 -0.000001671 0.000001473 0.000000359 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004190 RMS 0.000001450 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000002212 RMS 0.000000612 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= -1.45D-09 DEPred=-1.76D-09 R= 8.26D-01 Trust test= 8.26D-01 RLast= 3.74D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 ITU= 0 -1 0 -1 0 0 0 -1 0 0 -1 -1 -1 0 0 -1 0 0 -1 0 ITU= -1 0 0 -1 0 -1 0 -1 -1 0 0 0 -1 0 0 -1 -1 0 -1 0 ITU= -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 ITU= -1 0 -1 0 -1 0 0 0 -1 0 0 -1 -1 0 0 0 -1 0 0 0 Eigenvalues --- 0.00000 0.00044 0.00136 0.00173 0.00246 Eigenvalues --- 0.00390 0.00510 0.00606 0.00854 0.01046 Eigenvalues --- 0.01138 0.01242 0.01488 0.01580 0.01675 Eigenvalues --- 0.01754 0.01834 0.01906 0.01996 0.02040 Eigenvalues --- 0.02093 0.02139 0.02187 0.02202 0.02274 Eigenvalues --- 0.02296 0.02308 0.02398 0.02481 0.02625 Eigenvalues --- 0.02910 0.02996 0.03126 0.03264 0.03816 Eigenvalues --- 0.03896 0.04069 0.04521 0.04640 0.04892 Eigenvalues --- 0.04956 0.05098 0.05558 0.05810 0.06409 Eigenvalues --- 0.06860 0.07244 0.08037 0.08242 0.09177 Eigenvalues --- 0.09815 0.11113 0.11919 0.12363 0.12510 Eigenvalues --- 0.13155 0.13432 0.13802 0.14216 0.14814 Eigenvalues --- 0.15084 0.15480 0.15546 0.15787 0.16073 Eigenvalues --- 0.16266 0.16443 0.17162 0.17548 0.18539 Eigenvalues --- 0.18823 0.19758 0.20372 0.20895 0.21080 Eigenvalues --- 0.21311 0.21601 0.22019 0.22191 0.22313 Eigenvalues --- 0.22641 0.22727 0.23795 0.24802 0.25424 Eigenvalues --- 0.25512 0.27013 0.27572 0.28030 0.28729 Eigenvalues --- 0.29288 0.30192 0.30541 0.30841 0.31459 Eigenvalues --- 0.31842 0.32859 0.33317 0.33612 0.33823 Eigenvalues --- 0.34435 0.34572 0.34954 0.35165 0.35166 Eigenvalues --- 0.35357 0.35470 0.35585 0.35743 0.35810 Eigenvalues --- 0.36147 0.36338 0.36626 0.36987 0.37601 Eigenvalues --- 0.38296 0.39573 0.40287 0.41041 0.42059 Eigenvalues --- 0.42616 0.43621 0.44635 0.45594 0.45766 Eigenvalues --- 0.45860 0.47511 0.48090 0.48973 0.49817 Eigenvalues --- 0.50495 0.51091 0.51698 0.52516 0.56254 Eigenvalues --- 0.58167 0.62337 1.20243 Eigenvalue 1 is 6.35D-11 Eigenvector: D73 D74 D75 D76 D65 1 -0.26557 -0.26477 -0.25934 -0.25853 0.22220 D66 D63 D64 D67 D19 1 0.21838 0.20316 0.19935 0.19720 0.19572 En-DIIS/RFO-DIIS IScMMF= 0 using points: 261 260 259 258 257 RFO step: Lambda=-1.95776804D-10. DidBck=T Rises=F RFO-DIIS coefs: 0.05008 0.01222 0.30953 0.61461 0.01356 Iteration 1 RMS(Cart)= 0.00004594 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27538 0.00000 0.00001 0.00000 0.00001 3.27539 R2 3.24657 0.00000 0.00000 0.00000 0.00000 3.24657 R3 2.55986 0.00000 0.00000 0.00000 0.00001 2.55986 R4 2.54146 0.00000 0.00000 -0.00001 -0.00001 2.54146 R5 2.65407 0.00000 0.00000 0.00000 0.00000 2.65406 R6 1.84110 0.00000 0.00000 0.00000 0.00000 1.84110 R7 2.55559 0.00000 0.00000 0.00000 0.00000 2.55559 R8 2.54013 0.00000 0.00000 0.00000 0.00000 2.54013 R9 2.73568 0.00000 0.00000 0.00000 0.00000 2.73568 R10 2.49454 0.00000 0.00000 0.00000 0.00000 2.49454 R11 2.56897 0.00000 0.00000 0.00000 0.00000 2.56897 R12 2.49730 0.00000 0.00000 0.00000 0.00000 2.49729 R13 2.46222 0.00000 0.00000 0.00000 0.00000 2.46222 R14 2.60716 0.00000 0.00000 0.00000 0.00000 2.60716 R15 2.19182 0.00000 0.00000 0.00000 0.00000 2.19182 R16 2.04249 0.00000 0.00000 0.00000 0.00000 2.04248 R17 2.04180 0.00000 0.00000 -0.00001 -0.00001 2.04180 R18 2.93579 0.00000 0.00000 0.00000 0.00000 2.93579 R19 2.06050 0.00000 0.00000 0.00000 0.00000 2.06050 R20 2.06040 0.00000 0.00000 0.00000 0.00000 2.06039 R21 2.95523 0.00000 -0.00001 0.00001 0.00000 2.95523 R22 2.88413 0.00000 0.00000 0.00000 0.00000 2.88413 R23 2.90171 0.00000 0.00000 0.00000 0.00000 2.90170 R24 2.84683 0.00000 0.00000 0.00000 0.00000 2.84683 R25 2.06379 0.00000 0.00000 -0.00001 -0.00001 2.06379 R26 2.06364 0.00000 0.00000 0.00000 0.00000 2.06364 R27 2.06424 0.00000 0.00000 0.00000 0.00000 2.06424 R28 2.06410 0.00000 0.00000 0.00000 0.00000 2.06410 R29 2.58135 0.00000 0.00000 0.00000 0.00000 2.58135 R30 2.04049 0.00000 0.00000 0.00000 0.00000 2.04049 R31 2.78673 0.00000 0.00001 0.00000 0.00001 2.78674 R32 2.71258 0.00000 0.00000 0.00000 0.00000 2.71259 R33 2.64608 0.00000 0.00000 0.00000 0.00001 2.64609 R34 2.64535 0.00000 0.00000 0.00000 0.00000 2.64535 R35 2.61841 0.00000 0.00000 0.00000 0.00000 2.61840 R36 2.04921 0.00000 0.00000 0.00000 0.00000 2.04921 R37 2.64503 0.00000 0.00000 0.00000 0.00000 2.64503 R38 2.04820 0.00000 0.00000 0.00000 0.00000 2.04820 R39 2.64399 0.00000 0.00000 0.00000 0.00000 2.64399 R40 2.61939 0.00000 0.00000 0.00000 0.00000 2.61939 R41 2.04843 0.00000 0.00000 0.00000 0.00000 2.04843 R42 2.04765 0.00000 0.00000 0.00000 0.00000 2.04765 R43 2.63380 0.00000 0.00000 -0.00001 -0.00001 2.63380 R44 2.63595 0.00000 0.00000 0.00000 0.00000 2.63594 R45 2.61785 0.00000 0.00000 0.00000 0.00000 2.61785 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61718 0.00000 0.00000 0.00000 -0.00001 2.61717 R48 2.62746 0.00000 0.00000 0.00000 0.00000 2.62747 R49 2.04688 0.00000 0.00000 0.00000 0.00000 2.04688 R50 2.61597 0.00000 0.00000 0.00000 0.00000 2.61597 R51 2.04730 0.00000 0.00000 0.00000 0.00000 2.04730 A1 1.56333 0.00000 0.00000 0.00000 0.00000 1.56333 A2 1.86063 0.00000 0.00001 0.00000 0.00001 1.86064 A3 1.91280 0.00000 0.00000 0.00000 0.00000 1.91280 A4 2.11298 0.00000 0.00000 0.00000 0.00000 2.11298 A5 2.25553 0.00000 0.00001 0.00000 0.00001 2.25553 A6 1.78837 0.00000 0.00000 0.00000 0.00000 1.78837 A7 1.78572 0.00000 0.00000 0.00000 -0.00001 1.78571 A8 1.95767 0.00000 -0.00001 0.00000 -0.00001 1.95766 A9 2.00893 0.00000 0.00000 0.00000 0.00000 2.00894 A10 2.12277 0.00000 0.00000 0.00000 0.00000 2.12277 A11 2.15146 0.00000 0.00000 -0.00001 0.00000 2.15146 A12 1.92893 0.00000 0.00001 0.00000 0.00001 1.92894 A13 2.14437 0.00000 0.00000 0.00000 0.00000 2.14437 A14 2.20985 0.00000 0.00000 0.00000 -0.00001 2.20985 A15 1.95449 0.00000 0.00000 0.00000 0.00000 1.95449 A16 1.90065 0.00000 0.00000 0.00001 0.00000 1.90065 A17 1.86027 0.00000 0.00000 -0.00001 -0.00001 1.86026 A18 1.93133 0.00000 0.00000 0.00000 0.00000 1.93133 A19 1.91788 0.00000 0.00000 0.00001 0.00001 1.91788 A20 1.89710 0.00000 0.00000 0.00000 0.00000 1.89709 A21 1.91353 0.00000 0.00000 0.00000 0.00000 1.91354 A22 1.92945 0.00000 0.00000 -0.00001 -0.00001 1.92944 A23 1.86963 0.00000 0.00000 0.00000 0.00000 1.86964 A24 1.91501 0.00000 0.00000 0.00000 0.00001 1.91501 A25 1.90810 0.00000 -0.00001 0.00000 -0.00001 1.90809 A26 1.92754 0.00000 0.00000 0.00001 0.00001 1.92755 A27 1.94413 0.00000 -0.00001 0.00000 -0.00001 1.94412 A28 1.92662 0.00000 0.00000 0.00000 0.00001 1.92663 A29 1.88489 0.00000 0.00000 0.00002 0.00002 1.88491 A30 1.91484 0.00000 0.00000 -0.00001 -0.00001 1.91483 A31 1.90223 0.00000 0.00000 0.00000 0.00000 1.90223 A32 1.88994 0.00000 0.00000 -0.00001 0.00000 1.88994 A33 1.92285 0.00000 0.00000 0.00000 0.00000 1.92285 A34 1.92531 0.00000 0.00000 0.00000 0.00000 1.92531 A35 1.92877 0.00000 0.00000 0.00000 0.00000 1.92877 A36 1.89867 0.00000 0.00000 0.00000 0.00000 1.89867 A37 1.89667 0.00000 0.00000 0.00001 0.00000 1.89668 A38 1.89083 0.00000 0.00000 0.00000 0.00000 1.89082 A39 1.98477 0.00000 0.00000 0.00000 0.00000 1.98477 A40 2.14639 0.00000 0.00000 0.00000 0.00000 2.14638 A41 2.15194 0.00000 0.00000 0.00000 0.00000 2.15193 A42 1.92595 0.00000 0.00000 0.00000 0.00000 1.92595 A43 2.10973 0.00000 0.00000 0.00000 0.00001 2.10974 A44 2.24729 0.00000 -0.00001 0.00000 -0.00001 2.24729 A45 1.99294 0.00000 0.00000 0.00001 0.00001 1.99295 A46 2.08175 0.00000 0.00000 0.00000 -0.00001 2.08175 A47 2.20844 0.00000 0.00000 0.00000 0.00000 2.20844 A48 2.11336 0.00000 0.00000 0.00000 0.00000 2.11336 A49 2.09043 0.00000 0.00000 0.00000 0.00000 2.09043 A50 2.07939 0.00000 0.00000 0.00000 0.00000 2.07939 A51 2.10631 0.00000 0.00000 0.00000 0.00000 2.10631 A52 2.10029 0.00000 0.00000 0.00000 -0.00001 2.10029 A53 2.07644 0.00000 0.00001 0.00000 0.00001 2.07645 A54 2.08794 0.00000 0.00000 0.00000 0.00000 2.08794 A55 2.09922 0.00000 0.00000 0.00000 0.00000 2.09922 A56 2.09599 0.00000 0.00000 0.00000 0.00000 2.09599 A57 2.09184 0.00000 0.00000 0.00000 0.00000 2.09184 A58 2.09286 0.00000 0.00000 0.00000 0.00000 2.09286 A59 2.09847 0.00000 0.00000 0.00000 0.00000 2.09847 A60 2.08788 0.00000 0.00000 0.00000 0.00000 2.08788 A61 2.09572 0.00000 0.00000 0.00000 0.00000 2.09572 A62 2.09958 0.00000 0.00000 0.00000 0.00000 2.09958 A63 2.10633 0.00000 0.00000 0.00000 0.00000 2.10633 A64 2.08526 0.00000 0.00000 0.00000 0.00000 2.08526 A65 2.09157 0.00000 0.00001 0.00000 0.00001 2.09158 A66 2.09924 0.00000 0.00000 0.00000 0.00000 2.09924 A67 2.13976 0.00000 0.00000 0.00000 0.00000 2.13975 A68 2.04377 0.00000 0.00000 0.00000 0.00000 2.04377 A69 2.09303 0.00000 0.00000 0.00000 0.00000 2.09304 A70 2.08884 0.00000 0.00000 0.00000 0.00000 2.08884 A71 2.10130 0.00000 0.00000 0.00000 0.00000 2.10130 A72 2.06891 0.00000 0.00000 0.00000 0.00000 2.06891 A73 2.07603 0.00000 0.00000 0.00000 0.00000 2.07603 A74 2.13824 0.00000 0.00000 0.00000 0.00000 2.13824 A75 2.06201 0.00000 0.00000 0.00000 0.00000 2.06201 A76 2.10255 0.00000 0.00000 0.00000 0.00000 2.10255 A77 2.11863 0.00000 0.00000 0.00000 0.00000 2.11863 A78 2.08163 0.00000 0.00000 0.00000 0.00000 2.08163 A79 2.11828 0.00000 0.00001 0.00000 0.00001 2.11828 A80 2.08327 0.00000 0.00000 0.00000 0.00000 2.08327 A81 2.08377 0.00000 0.00000 0.00000 0.00000 2.08377 A82 2.05170 0.00000 0.00000 0.00000 0.00000 2.05169 A83 2.14767 0.00000 0.00000 0.00000 0.00000 2.14768 A84 3.14150 0.00000 0.00000 -0.00002 -0.00001 3.14148 A85 3.14188 0.00000 0.00001 0.00001 0.00002 3.14190 D1 0.00025 0.00000 0.00001 0.00000 0.00000 0.00025 D2 3.12762 0.00000 0.00000 -0.00001 -0.00001 3.12761 D3 0.00808 0.00000 -0.00001 0.00000 -0.00001 0.00807 D4 -3.11309 0.00000 0.00000 0.00000 0.00000 -3.11309 D5 1.26432 0.00000 0.00003 -0.00001 0.00002 1.26434 D6 -0.84912 0.00000 0.00003 -0.00001 0.00001 -0.84911 D7 -2.95015 0.00000 0.00002 -0.00002 0.00001 -2.95014 D8 0.00508 0.00000 0.00000 0.00001 0.00001 0.00509 D9 3.08667 0.00000 -0.00001 0.00002 0.00001 3.08668 D10 -0.00610 0.00000 0.00001 -0.00001 0.00000 -0.00610 D11 -3.14016 0.00000 0.00000 0.00000 0.00000 -3.14016 D12 -3.08133 0.00000 0.00002 -0.00002 0.00000 -3.08133 D13 0.06779 0.00000 0.00001 -0.00001 0.00000 0.06779 D14 -1.58269 0.00000 0.00002 -0.00001 0.00001 -1.58268 D15 2.55887 0.00000 0.00001 -0.00001 0.00001 2.55888 D16 0.51516 0.00000 0.00002 -0.00001 0.00001 0.51518 D17 1.48591 0.00000 0.00001 0.00000 0.00001 1.48592 D18 -0.65571 0.00000 0.00000 0.00000 0.00000 -0.65571 D19 -2.69942 0.00000 0.00001 0.00000 0.00001 -2.69941 D20 -0.00261 0.00000 -0.00001 0.00000 -0.00002 -0.00262 D21 3.13199 0.00000 0.00001 0.00002 0.00002 3.13201 D22 -0.00088 0.00000 0.00002 0.00000 0.00002 -0.00086 D23 -3.13534 0.00000 0.00000 -0.00002 -0.00002 -3.13536 D24 0.00414 0.00000 -0.00001 0.00001 -0.00001 0.00413 D25 3.13785 0.00000 -0.00001 0.00000 -0.00001 3.13784 D26 -0.00853 0.00000 0.00000 0.00001 0.00001 -0.00852 D27 -3.13585 0.00000 0.00001 0.00001 0.00002 -3.13583 D28 0.01517 0.00000 -0.00001 0.00000 -0.00002 0.01515 D29 -3.13630 0.00000 0.00000 0.00000 0.00000 -3.13630 D30 0.95263 0.00000 0.00001 0.00000 0.00001 0.95264 D31 3.07477 0.00000 0.00001 -0.00001 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-0.00006 -2.84755 D69 -0.01468 0.00000 0.00002 0.00000 0.00002 -0.01466 D70 3.13763 0.00000 0.00001 0.00000 0.00000 3.13763 D71 3.10444 0.00000 0.00000 0.00000 0.00000 3.10445 D72 -0.02644 0.00000 -0.00001 0.00000 -0.00001 -0.02645 D73 2.83196 0.00000 0.00000 0.00001 0.00001 2.83197 D74 -0.30742 0.00000 0.00000 0.00000 0.00000 -0.30741 D75 -0.32084 0.00000 0.00001 0.00001 0.00003 -0.32081 D76 2.82297 0.00000 0.00001 0.00001 0.00002 2.82299 D77 3.13259 0.00000 0.00000 0.00000 0.00000 3.13259 D78 -0.02754 0.00000 0.00000 0.00001 0.00001 -0.02754 D79 -0.01121 0.00000 0.00000 0.00001 0.00001 -0.01120 D80 3.11185 0.00000 0.00000 0.00002 0.00002 3.11186 D81 -3.13623 0.00000 0.00000 0.00000 0.00000 -3.13623 D82 -0.00115 0.00000 0.00000 -0.00001 -0.00001 -0.00116 D83 0.00753 0.00000 0.00000 -0.00001 -0.00001 0.00753 D84 -3.14057 0.00000 0.00000 -0.00002 -0.00002 -3.14059 D85 0.00728 0.00000 -0.00001 -0.00001 -0.00001 0.00727 D86 3.13921 0.00000 0.00000 0.00001 0.00001 3.13922 D87 -3.11602 0.00000 0.00000 -0.00002 -0.00002 -3.11604 D88 0.01590 0.00000 0.00000 0.00000 0.00001 0.01591 D89 3.13796 0.00000 0.00001 0.00000 0.00001 3.13798 D90 0.00040 0.00000 0.00000 0.00001 0.00001 0.00041 D91 0.00602 0.00000 0.00001 -0.00002 -0.00001 0.00601 D92 -3.13154 0.00000 0.00000 -0.00001 -0.00002 -3.13156 D93 -3.14158 0.00000 -0.00001 0.00000 -0.00001 -3.14159 D94 0.00318 0.00000 -0.00001 0.00000 0.00000 0.00317 D95 -0.00402 0.00000 0.00000 0.00000 0.00000 -0.00402 D96 3.14074 0.00000 0.00000 0.00000 0.00000 3.14074 D97 -0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 D98 -3.13507 0.00000 -0.00001 0.00002 0.00001 -3.13506 D99 3.13841 0.00000 -0.00001 0.00000 0.00000 3.13841 D100 0.00335 0.00000 -0.00001 0.00002 0.00001 0.00336 D101 -3.10967 0.00000 0.00002 0.00000 0.00002 -3.10965 D102 0.02719 0.00000 0.00001 0.00001 0.00002 0.02721 D103 0.00177 0.00000 -0.00001 0.00000 -0.00001 0.00176 D104 3.13862 0.00000 -0.00001 0.00000 -0.00001 3.13861 D105 -0.02214 0.00000 -0.00001 0.00000 -0.00001 -0.02215 D106 3.10873 0.00000 -0.00002 -0.00001 -0.00002 3.10871 D107 -3.13281 0.00000 0.00002 0.00000 0.00002 -3.13280 D108 -0.00195 0.00000 0.00001 0.00000 0.00001 -0.00194 D109 3.13916 0.00000 0.00001 0.00002 0.00002 3.13919 D110 -0.00044 0.00000 0.00000 0.00001 0.00001 -0.00043 D111 0.00234 0.00000 0.00001 0.00001 0.00002 0.00237 D112 -3.13726 0.00000 0.00001 0.00000 0.00001 -3.13725 D113 -3.14043 0.00000 0.00000 -0.00002 -0.00001 -3.14044 D114 0.00062 0.00000 0.00000 -0.00001 -0.00001 0.00061 D115 -0.00083 0.00000 0.00000 0.00000 0.00000 -0.00083 D116 3.14022 0.00000 0.00000 0.00000 0.00000 3.14022 D117 0.00069 0.00000 0.00000 0.00000 0.00000 0.00069 D118 3.14116 0.00000 0.00000 0.00000 0.00000 3.14116 D119 -3.14035 0.00000 0.00000 -0.00001 -0.00001 -3.14036 D120 0.00011 0.00000 0.00001 -0.00001 0.00000 0.00011 D121 3.13177 0.00000 -0.00001 0.00000 -0.00001 3.13176 D122 0.00072 0.00000 0.00000 0.00000 0.00000 0.00072 D123 -0.00872 0.00000 -0.00002 0.00000 -0.00002 -0.00874 D124 -3.13977 0.00000 -0.00001 0.00000 -0.00001 -3.13978 Item Value Threshold Converged? Maximum Force 0.000002 0.000002 NO RMS Force 0.000001 0.000001 YES Maximum Displacement 0.000210 0.000006 NO RMS Displacement 0.000046 0.000004 NO Predicted change in Energy=-2.963551D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992907 7.927692 6.677248 2 9 0 -2.007025 10.812346 2.835658 3 9 0 2.412017 9.469445 -0.000119 4 8 0 1.072974 8.393434 4.471201 5 7 0 1.117261 11.169690 5.084429 6 7 0 2.151764 10.906547 5.914749 7 7 0 2.699670 12.550840 4.462369 8 7 0 -0.511390 7.358190 6.486227 9 7 0 3.789797 4.281905 11.978597 10 6 0 3.071513 11.759321 5.503191 11 6 0 1.464091 12.145295 4.227272 12 6 0 -0.104887 10.396146 5.145303 13 6 0 -0.064492 9.169026 4.193423 14 6 0 -1.365206 8.319442 4.372161 15 6 0 -1.373754 7.104228 3.433553 16 6 0 -1.499389 7.859311 5.800361 17 6 0 -2.209271 7.235657 8.040539 18 6 0 -0.890955 7.007102 7.765327 19 6 0 2.997863 4.744256 11.268425 20 6 0 0.109681 6.428978 8.681391 21 6 0 -0.108394 6.398451 10.064217 22 6 0 0.832833 5.843615 10.916353 23 6 0 2.017520 5.316178 10.389610 24 6 0 2.251283 5.348930 9.010523 25 6 0 1.300594 5.902597 8.167329 26 6 0 0.062451 9.652388 2.751348 27 6 0 1.187973 9.325465 1.997128 28 6 0 1.313251 9.799693 0.701562 29 6 0 0.352938 10.600287 0.105806 30 6 0 -0.775603 10.932596 0.846863 31 6 0 -0.899272 10.457754 2.141290 32 1 0 4.042589 11.816647 5.974287 33 1 0 0.794638 12.524684 3.468775 34 1 0 0.904675 7.946538 5.320413 35 1 0 -2.219817 8.957015 4.135847 36 1 0 -2.757786 7.022035 8.945758 37 1 0 -1.011573 6.825562 10.485835 38 1 0 0.658248 5.825446 11.985907 39 1 0 3.170000 4.940438 8.605419 40 1 0 1.475401 5.924255 7.098174 41 1 0 1.961281 8.705440 2.430136 42 1 0 0.485441 10.953826 -0.909423 43 1 0 -1.558928 11.555875 0.432556 44 1 0 -0.946214 11.045176 4.900693 45 1 0 -0.210279 10.061455 6.177610 46 1 0 -0.494566 6.482333 3.614684 47 1 0 -2.270348 6.502855 3.599975 48 1 0 -1.365052 7.426623 2.389976 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.904183 0.000000 3 F 8.727969 5.419681 0.000000 4 O 4.649189 4.244117 4.789941 0.000000 5 N 5.471847 3.865983 5.515419 2.843521 0.000000 6 N 5.993549 5.175442 6.092508 3.092468 1.352359 7 N 7.660589 5.274611 5.430611 4.464330 2.190560 8 N 2.553184 5.243546 7.421347 2.764466 4.375509 9 N 9.348858 12.642909 13.126252 8.980356 10.105127 10 C 7.268905 5.814124 5.997073 4.048254 2.083777 11 C 6.607223 3.970137 5.092108 3.780071 1.344178 12 C 4.096435 3.020896 5.802495 2.419220 1.447661 13 C 4.035581 2.884001 4.879461 1.404469 2.488591 14 C 2.848913 2.997890 5.891244 2.441313 3.846281 15 C 3.717702 3.809022 5.631733 2.953853 5.045645 16 C 1.733264 4.215160 7.178941 2.944317 4.279956 17 C 1.718011 6.318576 9.539303 4.985354 5.939783 18 C 2.539607 6.326700 8.790615 4.078014 5.342966 19 C 8.191611 11.531790 12.233180 7.951348 9.113982 20 C 3.986074 7.607033 9.482289 4.744757 6.035537 21 C 4.704313 8.679824 10.820090 6.054537 7.004659 22 C 6.078624 9.902056 11.610763 6.935361 7.903121 23 C 6.760622 10.171874 11.196058 6.737153 7.951039 24 C 6.292513 9.279605 9.909397 5.591320 7.112065 25 C 4.975490 7.966975 8.981363 4.462896 6.105748 26 C 5.265215 2.373887 3.622775 2.358818 2.976255 27 C 6.429390 3.622424 2.346915 2.646308 3.596886 28 C 7.599751 4.074808 1.344882 4.030567 4.596175 29 C 7.843551 3.614759 2.351559 4.944221 5.069033 30 C 6.923820 2.342257 3.608200 4.795875 4.647162 31 C 5.599950 1.354621 4.065344 3.685059 3.638038 32 H 8.069470 6.888936 6.622812 4.774544 3.125371 33 H 6.765511 3.343988 4.897308 4.260230 2.133174 34 H 4.127045 4.781721 5.735799 0.974270 3.238764 35 H 2.848841 2.275527 6.230785 3.357464 4.114830 36 H 2.453901 7.229344 10.618163 6.047902 6.865048 37 H 4.432348 8.683926 11.343117 6.555866 7.251108 38 H 6.777332 10.756389 12.649871 7.952192 8.740826 39 H 7.114981 9.724764 9.754062 5.780351 7.444104 40 H 4.914949 7.361370 7.989454 3.627641 5.630100 41 H 6.571669 4.511203 2.587085 2.247751 3.718894 42 H 8.877723 4.500892 2.596520 5.987647 6.030925 43 H 7.363165 2.555098 4.506529 5.765293 5.380618 44 H 4.130836 2.333217 6.146430 3.360553 2.075377 45 H 3.541977 3.867916 6.737303 2.709403 2.045872 46 H 4.208333 4.652250 5.517052 2.615934 5.170053 47 H 3.467256 4.384659 6.609529 3.938417 5.954733 48 H 4.613208 3.474749 4.914461 3.348163 5.237605 6 7 8 9 10 6 N 0.000000 7 N 2.261263 0.000000 8 N 4.473234 6.431993 0.000000 9 N 9.129035 11.227527 7.624295 0.000000 10 C 1.320053 1.359441 5.759645 9.917589 0.000000 11 C 2.203400 1.321512 5.649937 11.283832 2.088241 12 C 2.438244 3.602034 3.345519 9.962249 3.475032 13 C 3.300566 4.376024 2.955638 9.967368 4.273131 14 C 4.630526 5.868227 2.474324 10.036615 5.726820 15 C 5.748326 6.878723 3.182293 10.375237 6.761191 16 C 4.757063 6.436829 1.302949 8.885040 6.015940 17 C 6.083835 8.071690 2.305147 7.760269 7.401916 18 C 5.280952 7.384792 1.379648 6.862054 6.588019 19 C 8.206799 10.361181 6.482046 1.159859 9.080445 20 C 5.645621 7.873080 2.463313 5.387462 6.876479 21 C 6.530645 8.781675 3.726328 4.831202 7.723580 22 C 7.238018 9.493464 4.871025 3.508695 8.325238 23 C 7.162027 9.377519 5.079527 2.595297 8.154881 24 C 6.362455 8.529612 4.247536 3.509278 7.353045 25 C 5.553209 7.738429 2.868474 4.832033 6.673455 26 C 3.993151 4.275926 4.420629 11.308286 4.589800 27 C 4.333183 4.331938 5.187487 11.482017 4.665175 28 C 5.394956 4.861547 6.538547 12.796514 5.476063 29 C 6.088792 5.318970 7.208885 13.881538 6.153517 30 C 5.852660 5.269546 6.681962 13.747366 6.096324 31 C 4.873318 4.766634 5.351283 12.526016 5.363170 32 H 2.099296 2.151364 6.393642 9.637842 1.080836 33 H 3.231555 2.148734 6.124001 12.220125 3.147822 34 H 3.266516 5.015760 1.926270 8.129261 4.389295 35 H 5.106456 6.101110 3.316512 10.930730 6.141720 36 H 6.955583 8.969520 3.347922 7.718632 8.262800 37 H 6.896084 9.101334 4.065801 5.634864 8.114204 38 H 8.056496 10.295725 5.827850 3.491300 9.113744 39 H 6.623516 8.677805 4.887651 3.492297 7.492041 40 H 5.165385 7.235878 2.525468 5.645553 6.256161 41 H 4.125977 4.411609 4.937718 10.681022 4.472412 42 H 7.024827 6.025729 8.283593 14.884031 6.961193 43 H 6.651715 5.946848 7.440755 14.657100 6.869768 44 H 3.262667 3.968831 4.036936 10.875125 4.124940 45 H 2.522405 4.196057 2.737436 9.113466 3.756029 46 H 5.645089 6.910028 3.002193 9.651564 6.643040 47 H 6.656257 7.875464 3.486543 10.576355 7.732280 48 H 6.074693 6.861077 4.184817 11.331521 6.938839 11 12 13 14 15 11 C 0.000000 12 C 2.522696 0.000000 13 C 3.346026 1.553554 0.000000 14 C 4.760574 2.549284 1.563841 0.000000 15 C 5.839154 3.921331 2.560266 1.535515 0.000000 16 C 5.443021 2.968041 2.521216 1.506479 2.487512 17 C 7.220744 4.774884 4.810228 3.917146 4.683982 18 C 6.668216 4.355232 4.256225 3.668886 4.359679 19 C 10.329844 8.891768 8.888884 8.909365 9.277161 20 C 7.372238 5.318682 5.261184 4.931390 5.495120 21 C 8.340795 6.338556 6.491859 6.137531 6.787118 22 C 9.211594 7.410120 7.553895 7.333999 7.902561 23 C 9.215071 7.603515 7.587617 7.528089 7.942581 24 C 8.348039 6.779812 6.569657 6.589183 6.879285 25 C 7.383906 5.594640 5.322118 5.229812 5.568186 26 C 3.218312 2.512409 1.526216 2.538107 3.003533 27 C 3.605721 3.567751 2.533151 3.629268 3.682344 28 C 4.237361 4.702521 3.806443 4.778972 4.685008 29 C 4.539624 5.064366 4.351019 5.133815 5.126187 30 C 4.232497 4.383403 3.849068 4.427633 4.658880 31 C 3.575556 3.107883 2.562992 3.125101 3.625081 32 H 3.131888 4.461681 5.200912 6.636377 7.615708 33 H 1.080472 2.854920 3.538878 4.813013 5.838194 34 H 4.374639 2.655270 1.924543 2.488091 3.075869 35 H 4.872850 2.750096 2.166493 1.092110 2.154498 36 H 8.144701 5.732883 5.869249 4.953819 5.683899 37 H 8.578933 6.487868 6.781093 6.303470 7.067072 38 H 10.039238 8.262417 8.510269 8.263383 8.882965 39 H 8.601643 7.243068 6.914376 7.064435 7.216363 40 H 6.851536 5.129213 4.619241 4.608375 4.789517 41 H 3.912735 3.807843 2.725408 3.871172 3.833170 42 H 5.363113 6.108944 5.433873 6.185467 6.094051 43 H 4.887323 5.066478 4.698352 5.102207 5.371912 44 H 2.733739 1.090369 2.190343 2.807940 4.226862 45 H 3.309037 1.090313 2.180523 2.761903 4.198656 46 H 6.023349 4.220494 2.781766 2.169506 1.092032 47 H 6.795341 4.715397 3.510905 2.171530 1.092349 48 H 5.800480 4.242394 2.824862 2.173979 1.092276 16 17 18 19 20 16 C 0.000000 17 C 2.431312 0.000000 18 C 2.226554 1.365993 0.000000 19 C 7.734893 6.613666 5.702199 0.000000 20 C 3.596567 2.537511 1.474677 4.227603 0.000000 21 C 4.716933 3.034777 2.503548 3.719585 1.400249 22 C 5.972911 4.411630 3.775462 2.453549 2.420879 23 C 6.316437 5.202720 4.266768 1.435438 2.792165 24 C 5.538474 4.939347 3.764799 2.453799 2.421010 25 C 4.155860 3.756631 2.486850 3.720117 1.399860 26 C 3.866646 6.243145 5.748609 10.258996 6.749668 27 C 4.882223 7.240952 6.555064 10.498577 7.364219 28 C 6.137896 8.534813 7.909100 11.834439 8.745740 29 C 6.585743 8.991420 8.551404 12.879937 9.539373 30 C 5.874188 8.214119 7.955373 12.694233 9.079985 31 C 4.527785 6.848295 6.598246 11.451476 7.747383 32 H 6.812069 8.021261 7.118947 8.895958 7.198830 33 H 5.697767 7.609093 7.193420 11.234936 8.049731 34 H 2.453055 4.195366 3.175599 7.072120 3.772423 35 H 2.120042 4.267295 4.329106 9.790056 5.699079 36 H 3.489716 1.079779 2.208777 6.611396 2.940064 37 H 4.822890 2.753566 2.729224 4.584742 2.161136 38 H 6.859518 5.077133 4.648616 2.675361 3.403675 39 H 6.179917 5.875686 4.633380 2.675764 3.403979 40 H 3.778642 4.023014 2.686502 4.593613 2.150933 41 H 4.904140 7.143556 6.283619 9.740679 6.905714 42 H 7.650933 10.059229 9.629246 13.898597 10.611275 43 H 6.517780 8.773178 8.654887 13.585969 9.854573 44 H 3.356358 5.095722 4.951284 9.788020 6.059527 45 H 2.579449 3.930853 3.509022 8.030017 4.423368 46 H 2.771808 4.805820 4.202421 8.590560 5.102889 47 H 2.697415 4.501038 4.416690 9.468466 5.611665 48 H 3.440347 5.716471 5.412501 10.249730 6.538504 21 22 23 24 25 21 C 0.000000 22 C 1.385599 0.000000 23 C 2.407634 1.399690 0.000000 24 C 2.789236 2.426706 1.399142 0.000000 25 C 2.414395 2.789159 2.407572 1.386122 0.000000 26 C 8.005958 9.042541 8.998226 7.904936 6.702745 27 C 8.679050 9.581335 9.337895 8.132108 7.056918 28 C 10.062248 10.964639 10.698419 9.472488 8.421709 29 C 10.818420 11.820497 11.681150 10.510683 9.378406 30 C 10.293846 11.396466 11.419707 10.343342 9.121442 31 C 8.937349 10.064402 10.147820 9.122085 7.867783 32 H 7.957075 8.390690 8.114930 7.366063 6.877788 33 H 9.046881 10.005227 10.067569 9.182823 8.135382 34 H 5.091813 5.978460 5.818417 4.709335 3.526950 35 H 6.793374 8.061463 8.385718 7.534685 6.162436 36 H 2.942633 4.261979 5.272400 5.281500 4.281301 37 H 1.084398 2.133401 3.385691 3.873398 3.401977 38 H 2.146850 1.083862 2.157577 3.408480 3.872996 39 H 3.873211 3.408591 2.157018 1.083982 2.147639 40 H 3.395686 3.872711 3.390753 2.142445 1.083568 41 H 8.239232 9.026589 8.651213 7.392683 6.419332 42 H 11.896422 12.887355 12.720004 11.529892 10.419540 43 H 11.021433 12.176225 12.282823 11.252796 9.998157 44 H 6.996854 8.149196 8.469554 7.717636 6.493471 45 H 5.341694 6.429148 6.724707 6.024332 4.851579 46 H 6.461628 7.448779 7.319160 6.159494 4.928008 47 H 6.816992 7.974567 8.117460 7.144979 5.828607 48 H 7.844126 8.946268 8.938116 7.824726 6.542640 26 27 28 29 30 26 C 0.000000 27 C 1.393745 0.000000 28 C 2.405789 1.385308 0.000000 29 C 2.825205 2.428899 1.384946 0.000000 30 C 2.443016 2.785966 2.380734 1.390395 0.000000 31 C 1.394882 2.378960 2.720500 2.394064 1.384309 32 H 5.559933 5.492960 6.270487 7.037906 7.091332 33 H 3.049735 3.543368 3.918163 3.899739 3.445987 34 H 3.196774 3.609144 4.993486 5.876982 5.634938 35 H 2.758465 4.040161 4.998699 5.055753 4.099524 36 H 7.296794 8.316144 9.604972 10.031213 9.209432 37 H 8.304623 9.118424 10.487242 11.129035 10.480133 38 H 10.013867 10.597473 11.981657 12.807385 12.337634 39 H 8.132004 8.174742 9.462073 10.593071 10.567353 40 H 5.898331 6.137712 7.480772 8.486366 8.320420 41 H 2.146030 1.081635 2.145996 3.402899 3.867495 42 H 3.908184 3.404871 2.147689 1.083161 2.162226 43 H 3.410122 3.868860 3.377270 2.162209 1.083386 44 H 2.752625 3.992849 4.928398 4.987651 4.058981 45 H 3.461357 4.469141 5.690058 6.121630 5.430961 46 H 3.332397 3.678427 4.770677 5.476133 5.248301 47 H 4.010197 4.743019 5.666755 5.989974 5.425541 48 H 2.668780 3.205911 3.956704 4.270956 3.875629 31 32 33 34 35 31 C 0.000000 32 H 6.400035 0.000000 33 H 2.983915 4.162702 0.000000 34 H 4.434778 5.025117 4.939645 0.000000 35 H 2.823882 7.125664 4.718070 3.490947 0.000000 36 H 7.845955 8.835329 8.537927 5.235594 5.212370 37 H 9.101475 8.414841 9.218542 5.622293 6.806268 38 H 10.990933 9.137168 10.836970 6.999183 8.928237 39 H 9.422564 7.413941 9.462993 4.995958 8.072180 40 H 7.124772 6.524865 7.563176 2.752415 5.623847 41 H 3.367017 5.154848 4.126312 3.169550 4.522646 42 H 3.386794 7.796360 4.661740 6.930397 6.063037 43 H 2.135601 7.883894 3.961880 6.556509 4.572222 44 H 2.821626 5.161000 2.696275 3.633664 2.562707 45 H 4.113835 4.605315 3.796728 2.539839 3.070313 46 H 4.258949 7.389750 6.180076 2.647882 3.061398 47 H 4.432700 8.586438 6.758238 3.889074 2.512492 48 H 3.076776 7.833401 5.640771 3.742918 2.474023 36 37 38 39 40 36 H 0.000000 37 H 2.336599 0.000000 38 H 4.726903 2.457387 0.000000 39 H 6.291862 4.957339 4.303468 0.000000 40 H 4.747480 4.298098 4.956555 2.472115 0.000000 41 H 8.219293 8.790113 10.065039 7.332828 5.455423 42 H 11.095138 12.212105 13.878749 11.571513 9.507798 43 H 9.719443 11.124023 13.085626 11.529201 9.238656 44 H 5.985817 7.000230 8.945397 8.242332 6.075934 45 H 4.836373 5.447373 7.241162 6.598891 4.561292 46 H 5.816682 6.899116 8.475721 6.380746 4.040658 47 H 5.393008 7.007405 8.908390 7.555992 5.157791 48 H 6.714289 8.125832 9.936770 8.085762 5.700211 41 42 43 44 45 41 H 0.000000 42 H 4.287890 0.000000 43 H 4.950473 2.518494 0.000000 44 H 4.475661 5.984599 4.538776 0.000000 45 H 4.538503 7.176795 6.087511 1.771954 0.000000 46 H 3.518031 6.436009 6.082733 4.762073 4.411294 47 H 4.911883 6.909427 6.005970 4.906921 4.853011 48 H 3.563913 5.172187 4.573818 4.424144 4.756260 46 47 48 46 H 0.000000 47 H 1.775962 0.000000 48 H 1.774638 1.771159 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2319120 0.0729733 0.0655470 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.4772837923 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4348275792 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-13308.chk" B after Tr= -0.000063 0.000016 -0.000013 Rot= 1.000000 0.000000 -0.000001 0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 6.66D-15 for 3653. Iteration 1 A*A^-1 deviation from orthogonality is 2.65D-15 for 3105 1531. Iteration 1 A^-1*A deviation from unit magnitude is 6.66D-15 for 3653. Iteration 1 A^-1*A deviation from orthogonality is 2.12D-15 for 2847 2398. Error on total polarization charges = 0.01037 SCF Done: E(RwB97XD) = -1794.99735037 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 -0.000000403 0.000002106 0.000000147 2 9 0.000001539 0.000001175 0.000000214 3 9 0.000000630 -0.000000618 -0.000001548 4 8 0.000000482 -0.000001460 0.000001830 5 7 0.000000867 -0.000000510 -0.000000920 6 7 0.000000266 0.000000012 -0.000001256 7 7 0.000004170 -0.000002557 0.000000923 8 7 0.000000023 -0.000000420 0.000001457 9 7 -0.000000452 -0.000002504 -0.000003130 10 6 0.000003556 -0.000001451 -0.000002168 11 6 0.000001789 -0.000001318 0.000002653 12 6 0.000002037 0.000000667 0.000000316 13 6 -0.000001739 -0.000000137 0.000001604 14 6 0.000001166 0.000001225 0.000001664 15 6 -0.000002507 0.000000842 0.000000262 16 6 -0.000001937 0.000002323 0.000000446 17 6 0.000001327 0.000001257 0.000000362 18 6 0.000001354 -0.000000129 0.000001878 19 6 -0.000000176 -0.000003152 -0.000000534 20 6 -0.000001005 -0.000000815 0.000000305 21 6 0.000000034 0.000000325 -0.000001305 22 6 0.000001055 -0.000003120 -0.000000078 23 6 0.000000176 -0.000000583 -0.000000660 24 6 -0.000000509 -0.000001800 -0.000002420 25 6 0.000000049 -0.000001753 -0.000000042 26 6 -0.000003086 0.000001050 0.000001688 27 6 0.000001195 -0.000001474 -0.000000288 28 6 -0.000001739 -0.000000778 0.000000202 29 6 -0.000002790 0.000001697 -0.000000343 30 6 -0.000000467 0.000001632 0.000000665 31 6 -0.000001348 0.000002102 0.000001718 32 1 0.000002396 -0.000002227 -0.000000050 33 1 -0.000000824 0.000001128 -0.000001992 34 1 -0.000000120 0.000000204 -0.000001770 35 1 -0.000000642 0.000003809 -0.000000374 36 1 0.000000471 0.000001616 0.000000656 37 1 0.000000928 0.000000632 0.000000503 38 1 0.000000839 -0.000000590 -0.000000228 39 1 -0.000001210 -0.000002376 -0.000001592 40 1 -0.000000445 -0.000000384 -0.000000851 41 1 -0.000001208 -0.000000446 -0.000001022 42 1 -0.000000838 0.000000850 0.000000176 43 1 0.000000164 0.000001806 0.000001087 44 1 0.000002118 0.000001059 0.000001096 45 1 0.000000160 -0.000001111 0.000000762 46 1 -0.000002072 0.000000686 -0.000000568 47 1 -0.000001993 0.000001823 0.000000816 48 1 -0.000001279 0.000001690 -0.000000292 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004170 RMS 0.000001456 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000003652 RMS 0.000000663 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= 9.55D-11 DEPred=-2.96D-10 R=-3.22D-01 Trust test=-3.22D-01 RLast= 1.89D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 ITU= 0 0 -1 0 -1 0 0 0 -1 0 0 -1 -1 -1 0 0 -1 0 0 -1 ITU= 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 0 -1 0 0 -1 -1 0 -1 ITU= 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 ITU= -1 -1 0 -1 0 -1 0 0 0 -1 0 0 -1 -1 0 0 0 -1 0 0 Eigenvalues --- 0.00000 0.00063 0.00158 0.00239 0.00383 Eigenvalues --- 0.00508 0.00610 0.00772 0.00938 0.01012 Eigenvalues --- 0.01235 0.01504 0.01535 0.01664 0.01702 Eigenvalues --- 0.01793 0.01896 0.01981 0.02037 0.02058 Eigenvalues --- 0.02108 0.02144 0.02166 0.02238 0.02252 Eigenvalues --- 0.02298 0.02338 0.02381 0.02638 0.02649 Eigenvalues --- 0.02909 0.03004 0.03268 0.03463 0.03981 Eigenvalues --- 0.03986 0.04311 0.04658 0.04762 0.05014 Eigenvalues --- 0.05046 0.05200 0.05566 0.05879 0.06681 Eigenvalues --- 0.07078 0.07220 0.08174 0.08858 0.09542 Eigenvalues --- 0.10244 0.11105 0.11956 0.12369 0.12569 Eigenvalues --- 0.13174 0.13370 0.13855 0.14768 0.14996 Eigenvalues --- 0.15102 0.15353 0.15535 0.15801 0.16132 Eigenvalues --- 0.16187 0.16590 0.17434 0.17564 0.18764 Eigenvalues --- 0.18953 0.19869 0.20289 0.20882 0.21333 Eigenvalues --- 0.21501 0.21652 0.22022 0.22279 0.22447 Eigenvalues --- 0.22756 0.23414 0.24448 0.25547 0.25574 Eigenvalues --- 0.26314 0.27055 0.27831 0.28248 0.29155 Eigenvalues --- 0.29384 0.29892 0.30816 0.31276 0.31575 Eigenvalues --- 0.32258 0.33308 0.33525 0.33789 0.34269 Eigenvalues --- 0.34463 0.34759 0.35099 0.35197 0.35373 Eigenvalues --- 0.35426 0.35529 0.35580 0.35659 0.35933 Eigenvalues --- 0.36213 0.36478 0.36751 0.37050 0.37795 Eigenvalues --- 0.38426 0.39810 0.40595 0.41234 0.41787 Eigenvalues --- 0.42853 0.43165 0.45058 0.45385 0.45904 Eigenvalues --- 0.45979 0.47334 0.47624 0.49121 0.50037 Eigenvalues --- 0.50323 0.51394 0.51693 0.52359 0.56048 Eigenvalues --- 0.59311 0.62903 1.20294 Eigenvalue 1 is 8.70D-11 Eigenvector: D74 D76 D73 D75 D66 1 -0.26411 -0.25077 -0.25017 -0.23684 0.21477 D19 D65 D64 D18 D63 1 0.21048 0.20132 0.20072 0.19065 0.18728 En-DIIS/RFO-DIIS IScMMF= 0 using points: 262 261 260 259 258 RFO step: Lambda=-2.17078393D-10. DidBck=T Rises=F RFO-DIIS coefs: 0.03729 0.01407 0.00613 0.22551 0.71700 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 3.27539 0.00000 0.00000 0.00000 0.00000 3.27539 R2 3.24657 0.00000 0.00000 0.00000 0.00000 3.24657 R3 2.55986 0.00000 0.00000 0.00000 0.00000 2.55986 R4 2.54146 0.00000 0.00000 0.00000 0.00001 2.54146 R5 2.65406 0.00000 0.00000 0.00000 0.00000 2.65407 R6 1.84110 0.00000 0.00000 0.00000 0.00000 1.84110 R7 2.55559 0.00000 0.00000 0.00000 0.00000 2.55558 R8 2.54013 0.00000 0.00000 0.00000 0.00000 2.54013 R9 2.73568 0.00000 0.00000 0.00000 0.00000 2.73568 R10 2.49454 0.00000 0.00000 0.00000 0.00000 2.49454 R11 2.56897 0.00000 0.00000 0.00000 0.00000 2.56897 R12 2.49729 0.00000 0.00000 0.00000 0.00000 2.49730 R13 2.46222 0.00000 0.00000 0.00000 0.00000 2.46222 R14 2.60716 0.00000 0.00000 0.00000 0.00000 2.60716 R15 2.19182 0.00000 0.00000 0.00000 0.00000 2.19182 R16 2.04248 0.00000 0.00000 0.00000 0.00000 2.04249 R17 2.04180 0.00000 0.00001 0.00000 0.00001 2.04181 R18 2.93579 0.00000 0.00000 0.00000 0.00000 2.93579 R19 2.06050 0.00000 0.00000 0.00000 0.00000 2.06050 R20 2.06039 0.00000 0.00000 0.00000 0.00000 2.06040 R21 2.95523 0.00000 -0.00001 0.00000 -0.00001 2.95522 R22 2.88413 0.00000 0.00000 0.00000 0.00000 2.88413 R23 2.90170 0.00000 0.00000 0.00000 0.00000 2.90171 R24 2.84683 0.00000 0.00000 0.00000 0.00000 2.84684 R25 2.06379 0.00000 0.00000 0.00000 0.00001 2.06379 R26 2.06364 0.00000 0.00000 0.00000 0.00000 2.06364 R27 2.06424 0.00000 0.00000 0.00000 0.00000 2.06424 R28 2.06410 0.00000 0.00000 0.00000 0.00000 2.06410 R29 2.58135 0.00000 0.00000 0.00000 0.00000 2.58135 R30 2.04049 0.00000 0.00000 0.00000 0.00000 2.04049 R31 2.78674 0.00000 0.00000 0.00000 0.00000 2.78674 R32 2.71259 0.00000 0.00000 0.00000 0.00000 2.71259 R33 2.64609 0.00000 0.00000 0.00000 0.00000 2.64609 R34 2.64535 0.00000 0.00000 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0.00000 1.86063 A3 1.91280 0.00000 0.00000 0.00000 0.00000 1.91279 A4 2.11298 0.00000 0.00000 0.00000 0.00000 2.11298 A5 2.25553 0.00000 0.00000 0.00000 0.00000 2.25553 A6 1.78837 0.00000 0.00000 0.00000 0.00000 1.78838 A7 1.78571 0.00000 0.00000 0.00000 0.00000 1.78572 A8 1.95766 0.00000 0.00000 0.00000 0.00000 1.95767 A9 2.00894 0.00000 0.00000 0.00000 0.00000 2.00894 A10 2.12277 0.00000 0.00000 0.00000 0.00000 2.12277 A11 2.15146 0.00000 0.00001 0.00000 0.00001 2.15146 A12 1.92894 0.00000 0.00000 0.00000 0.00000 1.92894 A13 2.14437 0.00000 0.00000 0.00000 0.00000 2.14437 A14 2.20985 0.00000 0.00000 0.00000 0.00000 2.20985 A15 1.95449 0.00000 0.00000 0.00000 0.00000 1.95449 A16 1.90065 0.00000 -0.00001 0.00000 0.00000 1.90065 A17 1.86026 0.00000 0.00001 0.00000 0.00001 1.86028 A18 1.93133 0.00000 0.00000 0.00000 0.00000 1.93133 A19 1.91788 0.00000 -0.00001 0.00000 -0.00001 1.91787 A20 1.89709 0.00000 0.00000 0.00000 0.00000 1.89709 A21 1.91354 0.00000 0.00000 0.00000 0.00000 1.91354 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0.00000 -3.13978 Item Value Threshold Converged? Maximum Force 0.000004 0.000002 NO RMS Force 0.000001 0.000001 YES Maximum Displacement 0.000065 0.000006 NO RMS Displacement 0.000016 0.000004 NO Predicted change in Energy=-3.174993D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992903 7.927703 6.677247 2 9 0 -2.007021 10.812344 2.835653 3 9 0 2.412028 9.469436 -0.000114 4 8 0 1.072982 8.393435 4.471212 5 7 0 1.117248 11.169694 5.084446 6 7 0 2.151753 10.906549 5.914761 7 7 0 2.699662 12.550840 4.462383 8 7 0 -0.511391 7.358177 6.486220 9 7 0 3.789815 4.281907 11.978583 10 6 0 3.071504 11.759321 5.503202 11 6 0 1.464078 12.145300 4.227289 12 6 0 -0.104892 10.396142 5.145312 13 6 0 -0.064488 9.169024 4.193430 14 6 0 -1.365202 8.319447 4.372158 15 6 0 -1.373767 7.104244 3.433533 16 6 0 -1.499389 7.859309 5.800356 17 6 0 -2.209264 7.235667 8.040537 18 6 0 -0.890950 7.007099 7.765325 19 6 0 2.997870 4.744257 11.268423 20 6 0 0.109684 6.428972 8.681389 21 6 0 -0.108387 6.398457 10.064216 22 6 0 0.832839 5.843619 10.916354 23 6 0 2.017523 5.316177 10.389611 24 6 0 2.251283 5.348918 9.010522 25 6 0 1.300596 5.902585 8.167329 26 6 0 0.062455 9.652387 2.751353 27 6 0 1.187978 9.325457 1.997132 28 6 0 1.313255 9.799678 0.701563 29 6 0 0.352938 10.600267 0.105802 30 6 0 -0.775600 10.932583 0.846859 31 6 0 -0.899268 10.457751 2.141292 32 1 0 4.042576 11.816650 5.974309 33 1 0 0.794619 12.524694 3.468792 34 1 0 0.904670 7.946523 5.320411 35 1 0 -2.219801 8.957041 4.135843 36 1 0 -2.757779 7.022054 8.945757 37 1 0 -1.011558 6.825586 10.485835 38 1 0 0.658261 5.825471 11.985910 39 1 0 3.169998 4.940420 8.605420 40 1 0 1.475408 5.924248 7.098174 41 1 0 1.961287 8.705434 2.430142 42 1 0 0.485441 10.953801 -0.909430 43 1 0 -1.558926 11.555858 0.432547 44 1 0 -0.946219 11.045171 4.900701 45 1 0 -0.210297 10.061436 6.177615 46 1 0 -0.494591 6.482329 3.614657 47 1 0 -2.270373 6.502886 3.599940 48 1 0 -1.365047 7.426654 2.389959 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.904178 0.000000 3 F 8.727965 5.419684 0.000000 4 O 4.649184 4.244125 4.789946 0.000000 5 N 5.471825 3.865984 5.515441 2.843525 0.000000 6 N 5.993530 5.175440 6.092518 3.092462 1.352357 7 N 7.660569 5.274607 5.430623 4.464323 2.190561 8 N 2.553185 5.243551 7.421343 2.764463 4.375512 9 N 9.348864 12.642907 13.126231 8.980337 10.105115 10 C 7.268887 5.814121 5.997081 4.048245 2.083778 11 C 6.607201 3.970132 5.092131 3.780073 1.344179 12 C 4.096415 3.020901 5.802507 2.419222 1.447659 13 C 4.035572 2.884007 4.879466 1.404471 2.488592 14 C 2.848913 2.997885 5.891240 2.441317 3.846274 15 C 3.717710 3.808999 5.631723 2.953874 5.045648 16 C 1.733262 4.215160 7.178938 2.944318 4.279950 17 C 1.718012 6.318572 9.539295 4.985343 5.939759 18 C 2.539613 6.326703 8.790609 4.078006 5.342955 19 C 8.191617 11.531792 12.233170 7.951337 9.113976 20 C 3.986079 7.607038 9.482284 4.744749 6.035531 21 C 4.704316 8.679823 10.820080 6.054523 7.004641 22 C 6.078629 9.902059 11.610756 6.935350 7.903108 23 C 6.760628 10.171877 11.196051 6.737144 7.951033 24 C 6.292519 9.279612 9.909393 5.591316 7.112071 25 C 4.975498 7.966984 8.981360 4.462893 6.105753 26 C 5.265205 2.373886 3.622781 2.358822 2.976261 27 C 6.429383 3.622426 2.346917 2.646311 3.596904 28 C 7.599742 4.074808 1.344884 4.030571 4.596197 29 C 7.843542 3.614757 2.351563 4.944227 5.069054 30 C 6.923811 2.342255 3.608204 4.795880 4.647175 31 C 5.599941 1.354618 4.065350 3.685065 3.638043 32 H 8.069448 6.888934 6.622826 4.774536 3.125372 33 H 6.765488 3.343979 4.897339 4.260239 2.133179 34 H 4.127037 4.781726 5.735798 0.974268 3.238781 35 H 2.848852 2.275504 6.230773 3.357461 4.114800 36 H 2.453900 7.229337 10.618154 6.047889 6.865019 37 H 4.432351 8.683921 11.343104 6.555848 7.251076 38 H 6.777336 10.756386 12.649859 7.952176 8.740800 39 H 7.114988 9.724774 9.754061 5.780351 7.444118 40 H 4.914959 7.361378 7.989450 3.627638 5.630106 41 H 6.571664 4.511206 2.587085 2.247754 3.718912 42 H 8.877714 4.500891 2.596523 5.987653 6.030948 43 H 7.363156 2.555096 4.506532 5.765299 5.380631 44 H 4.130815 2.333224 6.146443 3.360556 2.075371 45 H 3.541941 3.867918 6.737313 2.709399 2.045881 46 H 4.208340 4.652238 5.517047 2.615970 5.170078 47 H 3.467271 4.384623 6.609515 3.938440 5.954732 48 H 4.613220 3.474719 4.914438 3.348173 5.237595 6 7 8 9 10 6 N 0.000000 7 N 2.261260 0.000000 8 N 4.473237 6.431992 0.000000 9 N 9.129023 11.227509 7.624294 0.000000 10 C 1.320054 1.359439 5.759647 9.917573 0.000000 11 C 2.203398 1.321514 5.649938 11.283819 2.088242 12 C 2.438240 3.602033 3.345520 9.962239 3.475031 13 C 3.300560 4.376018 2.955635 9.967355 4.273124 14 C 4.630517 5.868214 2.474326 10.036614 5.726810 15 C 5.748331 6.878718 3.182307 10.375262 6.761192 16 C 4.757058 6.436821 1.302951 8.885042 6.015934 17 C 6.083812 8.071667 2.305142 7.760274 7.401894 18 C 5.280941 7.384780 1.379648 6.862054 6.588008 19 C 8.206793 10.361170 6.482049 1.159859 9.080436 20 C 5.645616 7.873073 2.463315 5.387462 6.876473 21 C 6.530628 8.781656 3.726329 4.831208 7.723562 22 C 7.238006 9.493449 4.871029 3.508701 8.325224 23 C 7.162022 9.377510 5.079530 2.595297 8.154874 24 C 6.362461 8.529613 4.247540 3.509270 7.353049 25 C 5.553214 7.738430 2.868479 4.832026 6.673458 26 C 3.993148 4.275922 4.420626 11.308273 4.589795 27 C 4.333189 4.331944 5.187481 11.482000 4.665179 28 C 5.394967 4.861561 6.538541 12.796496 5.476073 29 C 6.088805 5.318989 7.208880 13.881525 6.153530 30 C 5.852666 5.269555 6.681959 13.747356 6.096330 31 C 4.873317 4.766631 5.351281 12.526007 5.363167 32 H 2.099295 2.151365 6.393642 9.637819 1.080837 33 H 3.231558 2.148742 6.124005 12.220118 3.147829 34 H 3.266531 5.015769 1.926263 8.129251 4.389307 35 H 5.106429 6.101076 3.316520 10.930734 6.141690 36 H 6.955555 8.969492 3.347919 7.718642 8.262774 37 H 6.896051 9.101300 4.065801 5.634872 8.114171 38 H 8.056471 10.295696 5.827852 3.491315 9.113716 39 H 6.623531 8.677815 4.887656 3.492284 7.492054 40 H 5.165388 7.235877 2.525473 5.645543 6.256160 41 H 4.125985 4.411615 4.937714 10.681004 4.472416 42 H 7.024842 6.025751 8.283588 14.884016 6.961209 43 H 6.651722 5.946858 7.440753 14.657091 6.869775 44 H 3.262662 3.968830 4.036938 10.875117 4.124939 45 H 2.522417 4.196071 2.737426 9.113456 3.756044 46 H 5.645117 6.910045 3.002211 9.651594 6.643063 47 H 6.656263 7.875455 3.486568 10.576403 7.732281 48 H 6.074683 6.861055 4.184826 11.331538 6.938823 11 12 13 14 15 11 C 0.000000 12 C 2.522695 0.000000 13 C 3.346024 1.553554 0.000000 14 C 4.760563 2.549276 1.563836 0.000000 15 C 5.839149 3.921329 2.560269 1.535516 0.000000 16 C 5.443014 2.968033 2.521212 1.506480 2.487521 17 C 7.220721 4.774862 4.810215 3.917145 4.683996 18 C 6.668205 4.355222 4.256218 3.668890 4.359699 19 C 10.329837 8.891761 8.888876 8.909369 9.277190 20 C 7.372232 5.318677 5.261179 4.931395 5.495145 21 C 8.340777 6.338541 6.491848 6.137532 6.787141 22 C 9.211582 7.410109 7.553887 7.334003 7.902588 23 C 9.215066 7.603509 7.587612 7.528094 7.942610 24 C 8.348044 6.779814 6.569656 6.589190 6.879315 25 C 7.383910 5.594643 5.322118 5.229820 5.568216 26 C 3.218314 2.512412 1.526217 2.538098 3.003521 27 C 3.605738 3.567761 2.533153 3.629261 3.682333 28 C 4.237385 4.702533 3.806446 4.778963 4.684988 29 C 4.539649 5.064380 4.351024 5.133804 5.126157 30 C 4.232510 4.383414 3.849072 4.427623 4.658848 31 C 3.575557 3.107888 2.562996 3.125093 3.625058 32 H 3.131891 4.461678 5.200906 6.636368 7.615713 33 H 1.080478 2.854921 3.538882 4.813003 5.838187 34 H 4.374653 2.655279 1.924542 2.488086 3.075877 35 H 4.872815 2.750068 2.166478 1.092113 2.154500 36 H 8.144671 5.732858 5.869235 4.953817 5.683913 37 H 8.578900 6.487842 6.781077 6.303469 7.067094 38 H 10.039212 8.262397 8.510256 8.263385 8.882992 39 H 8.601657 7.243076 6.914379 7.064444 7.216395 40 H 6.851540 5.129216 4.619241 4.608385 4.789550 41 H 3.912753 3.807852 2.725411 3.871169 3.833170 42 H 5.363141 6.108959 5.433878 6.185457 6.094019 43 H 4.887336 5.066489 4.698357 5.102198 5.371877 44 H 2.733734 1.090369 2.190344 2.807930 4.226853 45 H 3.309047 1.090315 2.180515 2.761884 4.198647 46 H 6.023367 4.220510 2.781780 2.169510 1.092032 47 H 6.795331 4.715392 3.510905 2.171532 1.092348 48 H 5.800461 4.242383 2.824857 2.173981 1.092277 16 17 18 19 20 16 C 0.000000 17 C 2.431309 0.000000 18 C 2.226558 1.365993 0.000000 19 C 7.734898 6.613669 5.702199 0.000000 20 C 3.596572 2.537512 1.474677 4.227603 0.000000 21 C 4.716935 3.034778 2.503547 3.719587 1.400249 22 C 5.972916 4.411633 3.775462 2.453551 2.420880 23 C 6.316443 5.202722 4.266768 1.435439 2.792165 24 C 5.538481 4.939349 3.764799 2.453798 2.421010 25 C 4.155868 3.756634 2.486851 3.720114 1.399861 26 C 3.866640 6.243133 5.748603 10.258990 6.749664 27 C 4.882218 7.240941 6.555057 10.498568 7.364213 28 C 6.137890 8.534801 7.909092 11.834430 8.745734 29 C 6.585736 8.991410 8.551398 12.879931 9.539370 30 C 5.874183 8.214110 7.955369 12.694229 9.079984 31 C 4.527781 6.848286 6.598243 11.451473 7.747382 32 H 6.812062 8.021235 7.118932 8.895943 7.198820 33 H 5.697761 7.609072 7.193413 11.234935 8.049729 34 H 2.453050 4.195353 3.175590 7.072117 3.772418 35 H 2.120051 4.267304 4.329117 9.790063 5.699090 36 H 3.489712 1.079779 2.208777 6.611402 2.940065 37 H 4.822890 2.753570 2.729225 4.584745 2.161136 38 H 6.859520 5.077136 4.648616 2.675366 3.403675 39 H 6.179925 5.875688 4.633381 2.675761 3.403980 40 H 3.778652 4.023018 2.686505 4.593609 2.150934 41 H 4.904137 7.143546 6.283612 9.740670 6.905709 42 H 7.650925 10.059218 9.629241 13.898591 10.611271 43 H 6.517775 8.773170 8.654884 13.585967 9.854573 44 H 3.356350 5.095701 4.951277 9.788015 6.059523 45 H 2.579427 3.930817 3.509000 8.030010 4.423355 46 H 2.771818 4.805834 4.202443 8.590595 5.102918 47 H 2.697431 4.501067 4.416726 9.468516 5.611707 48 H 3.440355 5.716486 5.412518 10.249752 6.538523 21 22 23 24 25 21 C 0.000000 22 C 1.385601 0.000000 23 C 2.407635 1.399689 0.000000 24 C 2.789237 2.426707 1.399143 0.000000 25 C 2.414395 2.789160 2.407571 1.386120 0.000000 26 C 8.005948 9.042535 8.998221 7.904936 6.702746 27 C 8.679040 9.581327 9.337889 8.132105 7.056916 28 C 10.062238 10.964631 10.698413 9.472484 8.421707 29 C 10.818412 11.820492 11.681146 10.510682 9.378405 30 C 10.293840 11.396462 11.419705 10.343343 9.121444 31 C 8.937342 10.064399 10.147818 9.122087 7.867786 32 H 7.957050 8.390669 8.114917 7.366063 6.877787 33 H 9.046867 10.005218 10.067569 9.182832 8.135391 34 H 5.091804 5.978456 5.818414 4.709335 3.526950 35 H 6.793381 8.061472 8.385727 7.534696 6.162448 36 H 2.942635 4.261983 5.272404 5.281504 4.281304 37 H 1.084398 2.133402 3.385691 3.873399 3.401978 38 H 2.146851 1.083862 2.157578 3.408482 3.872996 39 H 3.873211 3.408592 2.157019 1.083982 2.147638 40 H 3.395686 3.872711 3.390751 2.142443 1.083568 41 H 8.239222 9.026582 8.651206 7.392679 6.419329 42 H 11.896415 12.887350 12.720000 11.529890 10.419539 43 H 11.021428 12.176223 12.282822 11.252797 9.998160 44 H 6.996841 8.149188 8.469549 7.717639 6.493475 45 H 5.341673 6.429134 6.724699 6.024331 4.851577 46 H 6.461656 7.448812 7.319196 6.159530 4.928044 47 H 6.817034 7.974614 8.117510 7.145027 5.828655 48 H 7.844144 8.946290 8.938138 7.824748 6.542662 26 27 28 29 30 26 C 0.000000 27 C 1.393749 0.000000 28 C 2.405792 1.385308 0.000000 29 C 2.825208 2.428902 1.384949 0.000000 30 C 2.443018 2.785968 2.380735 1.390395 0.000000 31 C 1.394882 2.378964 2.720503 2.394066 1.384310 32 H 5.559932 5.492968 6.270503 7.037925 7.091342 33 H 3.049743 3.543393 3.918195 3.899770 3.446003 34 H 3.196773 3.609142 4.993484 5.876982 5.634938 35 H 2.758443 4.040145 4.998679 5.055730 4.099500 36 H 7.296781 8.316133 9.604960 10.031201 9.209421 37 H 8.304608 9.118409 10.487228 11.129023 10.480122 38 H 10.013856 10.597461 11.981645 12.807375 12.337625 39 H 8.132008 8.174743 9.462073 10.593073 10.567356 40 H 5.898331 6.137709 7.480767 8.486364 8.320421 41 H 2.146034 1.081634 2.145996 3.402901 3.867496 42 H 3.908187 3.404873 2.147690 1.083161 2.162226 43 H 3.410122 3.868862 3.377271 2.162207 1.083386 44 H 2.752629 3.992859 4.928411 4.987666 4.058993 45 H 3.461355 4.469147 5.690067 6.121641 5.430969 46 H 3.332396 3.678424 4.770663 5.476111 5.248279 47 H 4.010180 4.743005 5.666729 5.989933 5.425497 48 H 2.668755 3.205886 3.956669 4.270910 3.875583 31 32 33 34 35 31 C 0.000000 32 H 6.400035 0.000000 33 H 2.983917 4.162711 0.000000 34 H 4.434778 5.025129 4.939662 0.000000 35 H 2.823858 7.125636 4.718033 3.490940 0.000000 36 H 7.845944 8.835298 8.537899 5.235581 5.212377 37 H 9.101463 8.414800 9.218514 5.622280 6.806273 38 H 10.990924 9.137131 10.836949 6.999175 8.928243 39 H 9.422570 7.413952 9.463011 4.995963 8.072193 40 H 7.124775 6.524862 7.563186 2.752413 5.623861 41 H 3.367020 5.154856 4.126337 3.169550 4.522634 42 H 3.386796 7.796382 4.661773 6.930396 6.063016 43 H 2.135602 7.883904 3.961893 6.556509 4.572199 44 H 2.821632 5.160997 2.696270 3.633671 2.562675 45 H 4.113836 4.605327 3.796737 2.539844 3.070281 46 H 4.258938 7.389779 6.180091 2.647904 3.061402 47 H 4.432668 8.586445 6.758221 3.889088 2.512494 48 H 3.076741 7.833391 5.640749 3.742917 2.474024 36 37 38 39 40 36 H 0.000000 37 H 2.336606 0.000000 38 H 4.726909 2.457386 0.000000 39 H 6.291865 4.957340 4.303470 0.000000 40 H 4.747486 4.298099 4.956556 2.472113 0.000000 41 H 8.219282 8.790098 10.065027 7.332828 5.455419 42 H 11.095126 12.212093 13.878739 11.571515 9.507794 43 H 9.719433 11.124013 13.085619 11.529205 9.238658 44 H 5.985791 7.000206 8.945378 8.242340 6.075937 45 H 4.836333 5.447339 7.241138 6.598897 4.561289 46 H 5.816696 6.899142 8.475754 6.380785 4.040699 47 H 5.393038 7.007446 8.908438 7.556041 5.157843 48 H 6.714305 8.125850 9.936791 8.085786 5.700236 41 42 43 44 45 41 H 0.000000 42 H 4.287891 0.000000 43 H 4.950474 2.518494 0.000000 44 H 4.475670 5.984615 4.538789 0.000000 45 H 4.538510 7.176807 6.087519 1.771955 0.000000 46 H 3.518041 6.435984 6.082707 4.762080 4.411302 47 H 4.911883 6.909383 6.005919 4.906904 4.852999 48 H 3.563902 5.172141 4.573770 4.424127 4.756244 46 47 48 46 H 0.000000 47 H 1.775962 0.000000 48 H 1.774634 1.771162 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2319116 0.0729733 0.0655471 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.4772690583 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4348128366 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-13308.chk" B after Tr= 0.000013 -0.000001 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 7.11D-15 for 916. Iteration 1 A*A^-1 deviation from orthogonality is 2.69D-15 for 2415 618. Iteration 1 A^-1*A deviation from unit magnitude is 7.44D-15 for 903. Iteration 1 A^-1*A deviation from orthogonality is 2.51D-15 for 2802 2683. Error on total polarization charges = 0.01037 SCF Done: E(RwB97XD) = -1794.99735037 A.U. after 3 cycles NFock= 3 Conv=0.79D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000505 0.000001545 0.000001423 2 9 0.000000150 0.000002059 0.000001421 3 9 -0.000001607 -0.000000396 -0.000000644 4 8 -0.000000890 0.000000027 -0.000000696 5 7 0.000001732 -0.000000365 -0.000001174 6 7 0.000001544 -0.000000581 0.000000257 7 7 0.000001531 -0.000001314 -0.000000574 8 7 -0.000000191 0.000000958 -0.000000026 9 7 -0.000000195 -0.000002977 -0.000002105 10 6 0.000002973 -0.000002555 -0.000000189 11 6 0.000001316 -0.000000007 -0.000000044 12 6 0.000000762 0.000000021 0.000000533 13 6 0.000000255 0.000000638 -0.000000050 14 6 -0.000000817 0.000001134 0.000000845 15 6 -0.000001553 0.000001414 0.000000393 16 6 -0.000000399 0.000001099 0.000000396 17 6 0.000000143 0.000001315 0.000000998 18 6 -0.000000581 0.000000256 0.000000273 19 6 -0.000000639 -0.000002421 -0.000001830 20 6 0.000000044 -0.000000314 -0.000000204 21 6 0.000000625 -0.000000211 0.000000187 22 6 0.000000835 -0.000001268 -0.000000797 23 6 0.000000266 -0.000001850 -0.000000785 24 6 -0.000000391 -0.000001620 -0.000000774 25 6 -0.000000641 -0.000001147 -0.000000964 26 6 -0.000000296 0.000000470 0.000000376 27 6 -0.000001269 0.000000024 0.000000047 28 6 -0.000001149 -0.000000029 -0.000000439 29 6 -0.000000653 0.000000739 0.000000545 30 6 -0.000000577 0.000001351 0.000001118 31 6 0.000000595 0.000000775 0.000000084 32 1 0.000002233 -0.000002404 -0.000001073 33 1 0.000001985 -0.000000269 0.000000807 34 1 -0.000000169 -0.000000612 0.000000206 35 1 -0.000000195 0.000001571 0.000001094 36 1 0.000000458 0.000001458 0.000001003 37 1 0.000000753 0.000000080 0.000000252 38 1 0.000000761 -0.000001203 -0.000000636 39 1 -0.000001121 -0.000002209 -0.000001674 40 1 -0.000000987 -0.000000860 -0.000000913 41 1 -0.000001074 -0.000000586 -0.000000680 42 1 -0.000000978 0.000000854 0.000000229 43 1 -0.000000031 0.000001912 0.000001141 44 1 0.000001672 0.000000796 0.000000946 45 1 0.000001350 0.000000471 0.000000425 46 1 -0.000002074 0.000000823 0.000000059 47 1 -0.000002046 0.000001861 0.000000756 48 1 -0.000001963 0.000001543 0.000000458 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002977 RMS 0.000001111 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000000763 RMS 0.000000184 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= -2.48D-10 DEPred=-3.17D-10 R= 7.82D-01 Trust test= 7.82D-01 RLast= 1.12D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 ITU= -1 0 0 -1 0 -1 0 0 0 -1 0 0 -1 -1 -1 0 0 -1 0 0 ITU= -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 0 -1 0 0 -1 -1 0 ITU= -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 ITU= 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 0 -1 -1 0 0 0 -1 0 Eigenvalues --- 0.00000 0.00093 0.00256 0.00387 0.00564 Eigenvalues --- 0.00616 0.00706 0.01046 0.01122 0.01266 Eigenvalues --- 0.01450 0.01510 0.01687 0.01736 0.01786 Eigenvalues --- 0.01917 0.01961 0.01996 0.02059 0.02101 Eigenvalues --- 0.02110 0.02182 0.02232 0.02286 0.02344 Eigenvalues --- 0.02423 0.02525 0.02563 0.02772 0.02887 Eigenvalues --- 0.03105 0.03553 0.03693 0.03989 0.04241 Eigenvalues --- 0.04500 0.04703 0.04846 0.05097 0.05385 Eigenvalues --- 0.05612 0.05763 0.06324 0.06845 0.07154 Eigenvalues --- 0.07872 0.08342 0.08581 0.09645 0.10066 Eigenvalues --- 0.11617 0.11731 0.12535 0.12874 0.13037 Eigenvalues --- 0.13552 0.13613 0.14286 0.14881 0.15130 Eigenvalues --- 0.15348 0.15541 0.15741 0.15894 0.16219 Eigenvalues --- 0.16777 0.17139 0.17615 0.18402 0.18835 Eigenvalues --- 0.20117 0.20251 0.20468 0.20965 0.21529 Eigenvalues --- 0.21797 0.21974 0.22222 0.22416 0.22711 Eigenvalues --- 0.23637 0.24407 0.25188 0.25822 0.25951 Eigenvalues --- 0.26726 0.27449 0.28146 0.29034 0.29628 Eigenvalues --- 0.29972 0.30686 0.30968 0.31813 0.32413 Eigenvalues --- 0.33061 0.33396 0.33951 0.34303 0.34561 Eigenvalues --- 0.34889 0.35133 0.35187 0.35360 0.35543 Eigenvalues --- 0.35588 0.35648 0.35679 0.36107 0.36315 Eigenvalues --- 0.36591 0.37227 0.37344 0.37761 0.38449 Eigenvalues --- 0.38870 0.40804 0.41657 0.42154 0.42686 Eigenvalues --- 0.43877 0.44709 0.45663 0.45993 0.46235 Eigenvalues --- 0.46940 0.47830 0.48156 0.49160 0.49984 Eigenvalues --- 0.50602 0.51448 0.51929 0.53601 0.56600 Eigenvalues --- 0.60358 0.63358 1.19062 Eigenvalue 1 is 9.61D-10 Eigenvector: D66 D57 D59 D68 D60 1 -0.23727 0.22259 0.20811 -0.19967 0.19577 D64 D58 D62 D65 D61 1 -0.19564 0.19484 0.18130 -0.17248 0.16802 En-DIIS/RFO-DIIS IScMMF= 0 using points: 263 262 261 260 259 RFO step: Lambda=-1.88929403D-11. DidBck=T Rises=F RFO-DIIS coefs: -0.21496 0.00654 0.01813 -0.00090 1.19118 Iteration 1 RMS(Cart)= 0.00004731 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27539 0.00000 0.00000 0.00000 0.00000 3.27539 R2 3.24657 0.00000 0.00000 0.00000 0.00000 3.24657 R3 2.55986 0.00000 0.00000 0.00000 0.00000 2.55986 R4 2.54146 0.00000 0.00000 0.00000 0.00000 2.54147 R5 2.65407 0.00000 0.00000 0.00001 0.00001 2.65407 R6 1.84110 0.00000 0.00000 0.00000 0.00000 1.84110 R7 2.55558 0.00000 0.00000 0.00000 0.00000 2.55559 R8 2.54013 0.00000 0.00000 0.00000 0.00000 2.54013 R9 2.73568 0.00000 0.00000 0.00000 0.00001 2.73568 R10 2.49454 0.00000 0.00000 0.00000 0.00000 2.49454 R11 2.56897 0.00000 0.00000 0.00000 0.00000 2.56897 R12 2.49730 0.00000 0.00000 0.00000 0.00000 2.49730 R13 2.46222 0.00000 0.00000 0.00000 0.00000 2.46222 R14 2.60716 0.00000 0.00000 0.00000 0.00000 2.60716 R15 2.19182 0.00000 0.00000 0.00000 0.00000 2.19182 R16 2.04249 0.00000 0.00000 0.00000 0.00000 2.04249 R17 2.04181 0.00000 0.00000 0.00000 0.00000 2.04181 R18 2.93579 0.00000 0.00000 0.00000 0.00000 2.93579 R19 2.06050 0.00000 0.00000 0.00000 -0.00001 2.06049 R20 2.06040 0.00000 0.00000 0.00000 0.00000 2.06039 R21 2.95522 0.00000 0.00000 0.00001 0.00001 2.95523 R22 2.88413 0.00000 0.00000 -0.00001 -0.00001 2.88413 R23 2.90171 0.00000 0.00000 0.00000 0.00000 2.90170 R24 2.84684 0.00000 0.00000 0.00000 0.00000 2.84684 R25 2.06379 0.00000 0.00000 0.00000 0.00000 2.06379 R26 2.06364 0.00000 0.00000 0.00000 0.00000 2.06364 R27 2.06424 0.00000 0.00000 0.00000 0.00000 2.06424 R28 2.06410 0.00000 0.00000 0.00000 0.00000 2.06410 R29 2.58135 0.00000 0.00000 0.00000 0.00000 2.58136 R30 2.04049 0.00000 0.00000 0.00000 0.00000 2.04049 R31 2.78674 0.00000 0.00000 0.00000 0.00000 2.78673 R32 2.71259 0.00000 0.00000 0.00000 0.00000 2.71258 R33 2.64609 0.00000 0.00000 0.00001 0.00001 2.64609 R34 2.64535 0.00000 0.00000 0.00000 0.00000 2.64535 R35 2.61841 0.00000 0.00000 0.00000 0.00000 2.61841 R36 2.04921 0.00000 0.00000 0.00000 0.00000 2.04922 R37 2.64503 0.00000 0.00000 0.00000 0.00000 2.64503 R38 2.04820 0.00000 0.00000 0.00000 0.00000 2.04820 R39 2.64400 0.00000 0.00000 0.00000 0.00000 2.64399 R40 2.61939 0.00000 0.00000 0.00001 0.00001 2.61939 R41 2.04843 0.00000 0.00000 0.00000 0.00000 2.04843 R42 2.04765 0.00000 0.00000 0.00000 0.00000 2.04765 R43 2.63380 0.00000 0.00000 0.00000 0.00000 2.63380 R44 2.63595 0.00000 0.00000 -0.00001 -0.00001 2.63594 R45 2.61785 0.00000 0.00000 0.00000 0.00000 2.61785 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61717 0.00000 0.00000 0.00001 0.00001 2.61718 R48 2.62746 0.00000 0.00000 0.00000 0.00000 2.62746 R49 2.04688 0.00000 0.00000 0.00000 0.00000 2.04688 R50 2.61597 0.00000 0.00000 0.00000 0.00000 2.61597 R51 2.04730 0.00000 0.00000 0.00000 0.00000 2.04730 A1 1.56332 0.00000 0.00000 0.00000 0.00000 1.56333 A2 1.86063 0.00000 0.00000 -0.00002 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-0.00872 D124 -3.13978 0.00000 0.00000 -0.00001 -0.00001 -3.13979 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000235 0.000006 NO RMS Displacement 0.000047 0.000004 NO Predicted change in Energy=-7.925452D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992915 7.927615 6.677223 2 9 0 -2.007037 10.812317 2.835674 3 9 0 2.412024 9.469507 -0.000117 4 8 0 1.072995 8.393422 4.471199 5 7 0 1.117276 11.169691 5.084415 6 7 0 2.151809 10.906543 5.914696 7 7 0 2.699668 12.550846 4.462313 8 7 0 -0.511382 7.358179 6.486234 9 7 0 3.789795 4.281956 11.978658 10 6 0 3.071546 11.759315 5.503112 11 6 0 1.464068 12.145320 4.227270 12 6 0 -0.104864 10.396135 5.145316 13 6 0 -0.064474 9.169021 4.193429 14 6 0 -1.365190 8.319434 4.372161 15 6 0 -1.373756 7.104258 3.433499 16 6 0 -1.499384 7.859276 5.800353 17 6 0 -2.209272 7.235620 8.040533 18 6 0 -0.890949 7.007081 7.765332 19 6 0 2.997841 4.744274 11.268485 20 6 0 0.109678 6.428956 8.681405 21 6 0 -0.108391 6.398480 10.064236 22 6 0 0.832825 5.843638 10.916384 23 6 0 2.017501 5.316168 10.389650 24 6 0 2.251259 5.348874 9.010562 25 6 0 1.300576 5.902533 8.167354 26 6 0 0.062454 9.652394 2.751358 27 6 0 1.187980 9.325489 1.997130 28 6 0 1.313247 9.799726 0.701568 29 6 0 0.352914 10.600306 0.105815 30 6 0 -0.775624 10.932597 0.846880 31 6 0 -0.899275 10.457753 2.141311 32 1 0 4.042635 11.816645 5.974184 33 1 0 0.794580 12.524732 3.468807 34 1 0 0.904688 7.946538 5.320414 35 1 0 -2.219790 8.957027 4.135853 36 1 0 -2.757797 7.021969 8.945738 37 1 0 -1.011557 6.825628 10.485848 38 1 0 0.658252 5.825521 11.985939 39 1 0 3.169960 4.940340 8.605466 40 1 0 1.475388 5.924170 7.098199 41 1 0 1.961303 8.705478 2.430134 42 1 0 0.485407 10.953852 -0.909413 43 1 0 -1.558967 11.555859 0.432579 44 1 0 -0.946196 11.045163 4.900733 45 1 0 -0.210232 10.061435 6.177622 46 1 0 -0.494563 6.482350 3.614569 47 1 0 -2.270346 6.502878 3.599913 48 1 0 -1.365072 7.426700 2.389937 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.904178 0.000000 3 F 8.727982 5.419682 0.000000 4 O 4.649208 4.244124 4.789951 0.000000 5 N 5.471907 3.865991 5.515384 2.843530 0.000000 6 N 5.993634 5.175447 6.092438 3.092459 1.352357 7 N 7.660653 5.274610 5.430531 4.464339 2.190563 8 N 2.553182 5.243533 7.421372 2.764479 4.375529 9 N 9.348860 12.642904 13.126309 8.980372 10.105139 10 C 7.268985 5.814123 5.996976 4.048245 2.083779 11 C 6.607269 3.970140 5.092091 3.780103 1.344178 12 C 4.096482 3.020913 5.802486 2.419224 1.447662 13 C 4.035602 2.884002 4.879463 1.404474 2.488588 14 C 2.848916 2.997870 5.891250 2.441316 3.846285 15 C 3.717706 3.808955 5.631718 2.953870 5.045642 16 C 1.733264 4.215149 7.178956 2.944333 4.279991 17 C 1.718012 6.318561 9.539323 4.985371 5.939821 18 C 2.539611 6.326689 8.790642 4.078030 5.342996 19 C 8.191611 11.531793 12.233250 7.951378 9.114013 20 C 3.986076 7.607029 9.482329 4.744780 6.035574 21 C 4.704316 8.679799 10.820116 6.054546 7.004665 22 C 6.078628 9.902042 11.610805 6.935379 7.903139 23 C 6.760624 10.171878 11.196121 6.737184 7.951079 24 C 6.292514 9.279630 9.909481 5.591368 7.112135 25 C 4.975490 7.967000 8.981437 4.462945 6.105822 26 C 5.265222 2.373883 3.622781 2.358825 2.976238 27 C 6.429402 3.622423 2.346917 2.646316 3.596861 28 C 7.599756 4.074805 1.344886 4.030574 4.596146 29 C 7.843549 3.614754 2.351566 4.944232 5.069014 30 C 6.923813 2.342252 3.608204 4.795882 4.647148 31 C 5.599948 1.354619 4.065347 3.685063 3.638020 32 H 8.069559 6.888937 6.622705 4.774535 3.125374 33 H 6.765540 3.343991 4.897341 4.260285 2.133180 34 H 4.127056 4.781711 5.735813 0.974268 3.238766 35 H 2.848855 2.275485 6.230778 3.357460 4.114810 36 H 2.453902 7.229333 10.618183 6.047921 6.865101 37 H 4.432355 8.683883 11.343124 6.555863 7.251089 38 H 6.777336 10.756358 12.649897 7.952198 8.740818 39 H 7.114981 9.724808 9.754172 5.780415 7.444200 40 H 4.914951 7.361411 7.989542 3.627706 5.630191 41 H 6.571691 4.511204 2.587085 2.247759 3.718862 42 H 8.877718 4.500888 2.596526 5.987658 6.030905 43 H 7.363147 2.555091 4.506535 5.765299 5.380611 44 H 4.130869 2.333252 6.146435 3.360560 2.075371 45 H 3.542049 3.867938 6.737290 2.709395 2.045877 46 H 4.208373 4.652190 5.517003 2.615961 5.170072 47 H 3.467249 4.384592 6.609515 3.938429 5.954735 48 H 4.613199 3.474651 4.914456 3.348189 5.237580 6 7 8 9 10 6 N 0.000000 7 N 2.261260 0.000000 8 N 4.473269 6.432021 0.000000 9 N 9.129063 11.227572 7.624302 0.000000 10 C 1.320052 1.359440 5.759679 9.917634 0.000000 11 C 2.203397 1.321516 5.649960 11.283860 2.088242 12 C 2.438244 3.602038 3.345519 9.962234 3.475033 13 C 3.300554 4.376018 2.955644 9.967376 4.273116 14 C 4.630532 5.868224 2.474329 10.036627 5.726819 15 C 5.748331 6.878703 3.182350 10.375325 6.761180 16 C 4.757113 6.436865 1.302950 8.885048 6.015983 17 C 6.083904 8.071740 2.305145 7.760268 7.401984 18 C 5.281008 7.384836 1.379649 6.862053 6.588075 19 C 8.206851 10.361248 6.482057 1.159859 9.080515 20 C 5.645686 7.873140 2.463320 5.387462 6.876549 21 C 6.530683 8.781706 3.726328 4.831204 7.723626 22 C 7.238067 9.493512 4.871032 3.508696 8.325299 23 C 7.162091 9.377593 5.079539 2.595297 8.154962 24 C 6.362545 8.529716 4.247555 3.509273 7.353151 25 C 5.553304 7.738531 2.868494 4.832030 6.673561 26 C 3.993119 4.275897 4.420635 11.308304 4.589760 27 C 4.333130 4.331888 5.187504 11.482054 4.665108 28 C 5.394899 4.861484 6.538562 12.796555 5.475987 29 C 6.088752 5.318923 7.208894 13.881574 6.153461 30 C 5.852632 5.269511 6.681961 13.747383 6.096284 31 C 4.873290 4.766600 5.351278 12.526022 5.363132 32 H 2.099297 2.151364 6.393684 9.637902 1.080838 33 H 3.231559 2.148743 6.124024 12.220156 3.147830 34 H 3.266514 5.015770 1.926281 8.129281 4.389296 35 H 5.106444 6.101081 3.316514 10.930735 6.141698 36 H 6.955672 8.969588 3.347921 7.718629 8.262890 37 H 6.896100 9.101335 4.065795 5.634867 8.114225 38 H 8.056519 10.295744 5.827850 3.491304 9.113778 39 H 6.623629 8.677943 4.887675 3.492290 7.492176 40 H 5.165488 7.235993 2.525498 5.645549 6.256272 41 H 4.125912 4.411552 4.937747 10.681069 4.472332 42 H 7.024784 6.025677 8.283602 14.884070 6.961132 43 H 6.651696 5.946825 7.440745 14.657109 6.869741 44 H 3.262663 3.968832 4.036921 10.875091 4.124939 45 H 2.522415 4.196067 2.737430 9.113430 3.756039 46 H 5.645118 6.910025 3.002303 9.651706 6.643048 47 H 6.656271 7.875449 3.486595 10.576444 7.732277 48 H 6.074676 6.861030 4.184869 11.331620 6.938803 11 12 13 14 15 11 C 0.000000 12 C 2.522698 0.000000 13 C 3.346035 1.553554 0.000000 14 C 4.760578 2.549290 1.563842 0.000000 15 C 5.839145 3.921333 2.560264 1.535516 0.000000 16 C 5.443052 2.968065 2.521230 1.506482 2.487535 17 C 7.220773 4.774900 4.810240 3.917153 4.684026 18 C 6.668245 4.355239 4.256235 3.668895 4.359739 19 C 10.329891 8.891766 8.888902 8.909382 9.277251 20 C 7.372280 5.318690 5.261199 4.931402 5.495190 21 C 8.340802 6.338535 6.491857 6.137534 6.787189 22 C 9.211618 7.410108 7.553902 7.334009 7.902640 23 C 9.215125 7.603521 7.587638 7.528106 7.942664 24 C 8.348128 6.779844 6.569697 6.589211 6.879370 25 C 7.383995 5.594679 5.322160 5.229838 5.568265 26 C 3.218310 2.512405 1.526214 2.538100 3.003500 27 C 3.605717 3.567745 2.533151 3.629269 3.682324 28 C 4.237350 4.702514 3.806441 4.778968 4.684974 29 C 4.539617 5.064367 4.351020 5.133806 5.126131 30 C 4.232488 4.383407 3.849068 4.427619 4.658812 31 C 3.575542 3.107882 2.562988 3.125088 3.625025 32 H 3.131891 4.461684 5.200899 6.636380 7.615705 33 H 1.080479 2.854927 3.538905 4.813022 5.838189 34 H 4.374659 2.655255 1.924535 2.488087 3.075904 35 H 4.872821 2.750084 2.166481 1.092112 2.154489 36 H 8.144742 5.732910 5.869264 4.953825 5.683935 37 H 8.578907 6.487826 6.781076 6.303466 7.067138 38 H 10.039230 8.262384 8.510261 8.263386 8.883043 39 H 8.601767 7.243121 6.914432 7.064469 7.216449 40 H 6.851647 5.129270 4.619299 4.608411 4.789598 41 H 3.912730 3.807832 2.725410 3.871183 3.833180 42 H 5.363104 6.108945 5.433874 6.185458 6.093993 43 H 4.887318 5.066484 4.698350 5.102186 5.371831 44 H 2.733729 1.090366 2.190348 2.807943 4.226856 45 H 3.309039 1.090313 2.180521 2.761917 4.198677 46 H 6.023361 4.220517 2.781772 2.169519 1.092033 47 H 6.795335 4.715403 3.510904 2.171531 1.092349 48 H 5.800448 4.242379 2.824857 2.173978 1.092275 16 17 18 19 20 16 C 0.000000 17 C 2.431315 0.000000 18 C 2.226561 1.365995 0.000000 19 C 7.734904 6.613660 5.702198 0.000000 20 C 3.596575 2.537509 1.474676 4.227603 0.000000 21 C 4.716936 3.034778 2.503548 3.719582 1.400252 22 C 5.972919 4.411631 3.775463 2.453542 2.420882 23 C 6.316449 5.202716 4.266768 1.435437 2.792166 24 C 5.538491 4.939342 3.764800 2.453801 2.421011 25 C 4.155877 3.756625 2.486851 3.720119 1.399860 26 C 3.866650 6.243149 5.748617 10.259025 6.749684 27 C 4.882234 7.240967 6.555083 10.498626 7.364249 28 C 6.137903 8.534822 7.909116 11.834491 8.745768 29 C 6.585744 8.991422 8.551413 12.879983 9.539396 30 C 5.874183 8.214111 7.955373 12.694259 9.079995 31 C 4.527781 6.848288 6.598244 11.451491 7.747387 32 H 6.812119 8.021342 7.119015 8.896047 7.198916 33 H 5.697794 7.609107 7.193442 11.234984 8.049767 34 H 2.453063 4.195378 3.175613 7.072152 3.772447 35 H 2.120047 4.267303 4.329114 9.790066 5.699088 36 H 3.489718 1.079779 2.208778 6.611385 2.940059 37 H 4.822889 2.753575 2.729226 4.584739 2.161141 38 H 6.859521 5.077135 4.648616 2.675353 3.403677 39 H 6.179937 5.875678 4.633381 2.675769 3.403979 40 H 3.778665 4.023011 2.686506 4.593616 2.150934 41 H 4.904161 7.143582 6.283649 9.740739 6.905755 42 H 7.650932 10.059229 9.629256 13.898647 10.611298 43 H 6.517766 8.773159 8.654877 13.585987 9.854574 44 H 3.356368 5.095716 4.951272 9.787998 6.059514 45 H 2.579486 3.930881 3.509028 8.029995 4.423366 46 H 2.771867 4.805913 4.202535 8.590706 5.103017 47 H 2.697431 4.501083 4.416749 9.468552 5.611732 48 H 3.440363 5.716504 5.412554 10.249830 6.538573 21 22 23 24 25 21 C 0.000000 22 C 1.385602 0.000000 23 C 2.407636 1.399690 0.000000 24 C 2.789238 2.426706 1.399141 0.000000 25 C 2.414397 2.789162 2.407572 1.386123 0.000000 26 C 8.005956 9.042551 8.998254 7.904985 6.702792 27 C 8.679064 9.581362 9.337941 8.132174 7.056980 28 C 10.062260 10.964666 10.698467 9.472557 8.421771 29 C 10.818424 11.820516 11.681191 10.510746 9.378462 30 C 10.293836 11.396469 11.419732 10.343388 9.121485 31 C 8.937333 10.064398 10.147835 9.122122 7.867818 32 H 7.957138 8.390770 8.115029 7.366185 6.877907 33 H 9.046878 10.005242 10.067621 9.182914 8.135471 34 H 5.091823 5.978481 5.818449 4.709385 3.527003 35 H 6.793371 8.061466 8.385730 7.534709 6.162459 36 H 2.942640 4.261980 5.272391 5.281486 4.281285 37 H 1.084399 2.133404 3.385694 3.873402 3.401981 38 H 2.146851 1.083861 2.157577 3.408480 3.872997 39 H 3.873212 3.408590 2.157017 1.083981 2.147640 40 H 3.395689 3.872713 3.390753 2.142446 1.083569 41 H 8.239259 9.026629 8.651270 7.392760 6.419405 42 H 11.896427 12.887376 12.720048 11.529958 10.419598 43 H 11.021413 12.176218 12.282838 11.252834 9.998191 44 H 6.996810 8.149161 8.469539 7.717650 6.493492 45 H 5.341664 6.429124 6.724695 6.024344 4.851601 46 H 6.461762 7.448920 7.319301 6.159631 4.928140 47 H 6.817069 7.974648 8.117539 7.145052 5.828672 48 H 7.844192 8.946347 8.938207 7.824825 6.542729 26 27 28 29 30 26 C 0.000000 27 C 1.393749 0.000000 28 C 2.405791 1.385306 0.000000 29 C 2.825208 2.428903 1.384952 0.000000 30 C 2.443016 2.785967 2.380734 1.390393 0.000000 31 C 1.394877 2.378959 2.720499 2.394064 1.384311 32 H 5.559895 5.492893 6.270407 7.037847 7.091291 33 H 3.049765 3.543409 3.918199 3.899769 3.446003 34 H 3.196772 3.609151 4.993492 5.876988 5.634935 35 H 2.758442 4.040149 4.998681 5.055728 4.099492 36 H 7.296800 8.316160 9.604982 10.031214 9.209425 37 H 8.304603 9.118421 10.487235 11.129019 10.480102 38 H 10.013862 10.597485 11.981668 12.807387 12.337620 39 H 8.132074 8.174832 9.462167 10.593160 10.567423 40 H 5.898395 6.137790 7.480849 8.486438 8.320479 41 H 2.146035 1.081635 2.145995 3.402903 3.867496 42 H 3.908187 3.404874 2.147693 1.083161 2.162226 43 H 3.410120 3.868861 3.377272 2.162208 1.083387 44 H 2.752634 3.992856 4.928406 4.987667 4.059001 45 H 3.461352 4.469131 5.690049 6.121631 5.430967 46 H 3.332354 3.678383 4.770612 5.476052 5.248218 47 H 4.010168 4.743002 5.666723 5.989919 5.425476 48 H 2.668739 3.205897 3.956670 4.270886 3.875537 31 32 33 34 35 31 C 0.000000 32 H 6.399998 0.000000 33 H 2.983922 4.162711 0.000000 34 H 4.434769 5.025123 4.939679 0.000000 35 H 2.823851 7.125647 4.718040 3.490936 0.000000 36 H 7.845950 8.835436 8.537948 5.235609 5.212379 37 H 9.101441 8.414881 9.218502 5.622290 6.806256 38 H 10.990913 9.137221 10.836953 6.999191 8.928231 39 H 9.422622 7.414093 9.463123 4.996023 8.072212 40 H 7.124825 6.524984 7.563293 2.752488 5.623882 41 H 3.367016 5.154764 4.126352 3.169565 4.522643 42 H 3.386795 7.796294 4.661766 6.930402 6.063012 43 H 2.135602 7.883866 3.961890 6.556502 4.572183 44 H 2.821641 5.161000 2.696264 3.633646 2.562693 45 H 4.113837 4.605327 3.796730 2.539812 3.070319 46 H 4.258886 7.389767 6.180090 2.647953 3.061400 47 H 4.432650 8.586444 6.758230 3.889102 2.512495 48 H 3.076697 7.833373 5.640743 3.742958 2.473998 36 37 38 39 40 36 H 0.000000 37 H 2.336630 0.000000 38 H 4.726913 2.457387 0.000000 39 H 6.291841 4.957342 4.303467 0.000000 40 H 4.747465 4.298103 4.956557 2.472114 0.000000 41 H 8.219319 8.790123 10.065064 7.332928 5.455512 42 H 11.095138 12.212088 13.878752 11.571606 9.507871 43 H 9.719425 11.123981 13.085601 11.529263 9.238707 44 H 5.985821 7.000161 8.945338 8.242369 6.075977 45 H 4.836414 5.447327 7.241117 6.598919 4.561330 46 H 5.816767 6.899246 8.475863 6.380876 4.040786 47 H 5.393043 7.007483 8.908476 7.556058 5.157852 48 H 6.714314 8.125886 9.936844 8.085870 5.700310 41 42 43 44 45 41 H 0.000000 42 H 4.287893 0.000000 43 H 4.950475 2.518496 0.000000 44 H 4.475661 5.984616 4.538799 0.000000 45 H 4.538486 7.176796 6.087521 1.771951 0.000000 46 H 3.518020 6.435922 6.082640 4.762085 4.411342 47 H 4.911892 6.909368 6.005887 4.906919 4.853038 48 H 3.563939 5.172116 4.573708 4.424119 4.756263 46 47 48 46 H 0.000000 47 H 1.775962 0.000000 48 H 1.774628 1.771160 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2319127 0.0729730 0.0655465 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.4737074966 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4312513253 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-13308.chk" B after Tr= 0.000082 -0.000013 0.000005 Rot= 1.000000 0.000000 0.000001 -0.000002 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 1.13D-14 for 3660. Iteration 1 A*A^-1 deviation from orthogonality is 2.73D-15 for 3659 3554. Iteration 1 A^-1*A deviation from unit magnitude is 1.11D-14 for 3660. Iteration 1 A^-1*A deviation from orthogonality is 2.43D-15 for 3042 2472. Error on total polarization charges = 0.01037 SCF Done: E(RwB97XD) = -1794.99735037 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 0.000000076 0.000003503 0.000001413 2 9 0.000000838 0.000002506 0.000001855 3 9 -0.000002470 -0.000000002 -0.000000060 4 8 -0.000002781 0.000001605 0.000000019 5 7 0.000000121 0.000002233 0.000001269 6 7 0.000000499 -0.000003914 -0.000000322 7 7 -0.000001470 -0.000000975 0.000001695 8 7 0.000001732 -0.000001163 0.000000727 9 7 -0.000001927 -0.000002611 -0.000003031 10 6 0.000004978 0.000000289 -0.000001667 11 6 0.000004196 -0.000001452 -0.000003089 12 6 0.000004280 -0.000000043 0.000001094 13 6 -0.000001555 -0.000002245 0.000003057 14 6 0.000000038 0.000003222 -0.000000626 15 6 -0.000001862 -0.000000920 0.000001575 16 6 0.000000315 0.000001983 0.000000397 17 6 0.000001500 -0.000001189 -0.000001878 18 6 -0.000002107 0.000001874 0.000000026 19 6 0.000002808 -0.000003740 -0.000001582 20 6 -0.000000729 0.000000533 0.000002588 21 6 0.000000665 -0.000002012 -0.000001125 22 6 0.000000053 0.000000697 -0.000002791 23 6 -0.000001558 -0.000000663 0.000001205 24 6 -0.000001820 -0.000002821 -0.000003466 25 6 0.000001830 -0.000000857 0.000000566 26 6 0.000002433 -0.000000540 0.000001157 27 6 -0.000000068 -0.000000201 0.000000710 28 6 -0.000001441 0.000000543 -0.000002734 29 6 0.000001143 -0.000000306 0.000001498 30 6 -0.000000792 0.000001517 0.000001395 31 6 -0.000004034 0.000002123 -0.000002091 32 1 0.000001546 -0.000003085 -0.000001191 33 1 0.000002286 -0.000000877 0.000001081 34 1 0.000000826 -0.000001562 -0.000000231 35 1 -0.000000657 0.000002265 0.000001436 36 1 0.000000501 0.000002066 0.000001171 37 1 0.000001641 0.000000347 -0.000000264 38 1 0.000000478 -0.000001409 0.000000289 39 1 -0.000000462 -0.000001602 -0.000001719 40 1 -0.000001122 -0.000001138 -0.000000966 41 1 -0.000001501 -0.000000667 -0.000000963 42 1 -0.000000939 0.000000774 -0.000000063 43 1 0.000000412 0.000001842 0.000001272 44 1 0.000000124 0.000001525 -0.000000019 45 1 0.000000415 -0.000000891 0.000000952 46 1 -0.000002266 0.000001396 0.000001236 47 1 -0.000001932 0.000001882 0.000000638 48 1 -0.000002242 0.000002161 -0.000000443 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004978 RMS 0.000001760 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000003503 RMS 0.000000844 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= 5.87D-10 DEPred=-7.93D-11 R=-7.40D+00 Trust test=-7.40D+00 RLast= 2.49D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 ITU= 0 -1 0 0 -1 0 -1 0 0 0 -1 0 0 -1 -1 -1 0 0 -1 0 ITU= 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 0 -1 0 0 -1 -1 ITU= 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 ITU= -1 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 0 -1 -1 0 0 0 -1 Eigenvalues --- 0.00000 0.00103 0.00193 0.00368 0.00475 Eigenvalues --- 0.00562 0.00780 0.00945 0.01028 0.01232 Eigenvalues --- 0.01473 0.01551 0.01648 0.01742 0.01766 Eigenvalues --- 0.01900 0.01933 0.02004 0.02039 0.02088 Eigenvalues --- 0.02132 0.02198 0.02254 0.02281 0.02348 Eigenvalues --- 0.02404 0.02439 0.02487 0.02750 0.02906 Eigenvalues --- 0.03016 0.03311 0.03520 0.04139 0.04332 Eigenvalues --- 0.04450 0.04674 0.04856 0.05004 0.05031 Eigenvalues --- 0.05391 0.05561 0.05909 0.06337 0.06940 Eigenvalues --- 0.07402 0.07694 0.08499 0.09064 0.09552 Eigenvalues --- 0.10648 0.11246 0.12197 0.12793 0.13271 Eigenvalues --- 0.13324 0.13710 0.14094 0.14876 0.14991 Eigenvalues --- 0.15205 0.15540 0.15675 0.15941 0.16161 Eigenvalues --- 0.16388 0.16676 0.17633 0.17881 0.18866 Eigenvalues --- 0.19480 0.19957 0.20568 0.20959 0.21561 Eigenvalues --- 0.21640 0.21843 0.22034 0.22442 0.22588 Eigenvalues --- 0.22790 0.24209 0.24416 0.25293 0.25640 Eigenvalues --- 0.26650 0.27572 0.28132 0.28588 0.29215 Eigenvalues --- 0.29869 0.30360 0.31493 0.31966 0.32310 Eigenvalues --- 0.32783 0.33435 0.33819 0.34045 0.34364 Eigenvalues --- 0.34659 0.35035 0.35162 0.35249 0.35418 Eigenvalues --- 0.35534 0.35622 0.35720 0.35755 0.36164 Eigenvalues --- 0.36241 0.36776 0.37297 0.37443 0.37965 Eigenvalues --- 0.39029 0.39845 0.41506 0.41866 0.42661 Eigenvalues --- 0.43354 0.44114 0.45593 0.45834 0.46164 Eigenvalues --- 0.47094 0.47546 0.48165 0.49793 0.50407 Eigenvalues --- 0.50894 0.52053 0.52244 0.53946 0.56441 Eigenvalues --- 0.60434 0.63866 1.19439 Eigenvalue 1 is 9.82D-10 Eigenvector: D73 D74 D75 D76 D19 1 -0.39354 -0.36149 -0.35872 -0.32667 0.17622 D32 D31 D30 D18 D35 1 0.17600 0.17397 0.17179 0.16456 0.15791 En-DIIS/RFO-DIIS IScMMF= 0 using points: 264 263 262 261 260 RFO step: Lambda=-3.84599317D-10. DidBck=T Rises=F RFO-DIIS coefs: 0.06636 0.45594 0.18609 0.21247 0.07914 Iteration 1 RMS(Cart)= 0.00007116 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27539 0.00000 0.00000 0.00000 0.00000 3.27539 R2 3.24657 0.00000 0.00000 0.00000 0.00000 3.24657 R3 2.55986 0.00000 0.00000 0.00000 0.00000 2.55986 R4 2.54147 0.00000 0.00000 0.00000 0.00000 2.54146 R5 2.65407 0.00000 0.00000 -0.00001 -0.00001 2.65406 R6 1.84110 0.00000 0.00000 0.00000 0.00000 1.84110 R7 2.55559 0.00000 0.00000 0.00000 0.00000 2.55559 R8 2.54013 0.00000 0.00000 0.00000 0.00000 2.54013 R9 2.73568 0.00000 0.00000 0.00001 0.00000 2.73569 R10 2.49454 0.00000 0.00000 0.00000 0.00001 2.49454 R11 2.56897 0.00000 0.00000 0.00000 0.00000 2.56897 R12 2.49730 0.00000 0.00000 0.00000 -0.00001 2.49730 R13 2.46222 0.00000 0.00000 0.00000 0.00000 2.46222 R14 2.60716 0.00000 0.00000 0.00000 0.00000 2.60716 R15 2.19182 0.00000 0.00000 0.00000 0.00000 2.19181 R16 2.04249 0.00000 0.00000 0.00000 0.00000 2.04248 R17 2.04181 0.00000 0.00000 -0.00001 -0.00001 2.04180 R18 2.93579 0.00000 0.00000 0.00000 0.00000 2.93579 R19 2.06049 0.00000 0.00000 0.00000 0.00000 2.06050 R20 2.06039 0.00000 0.00000 0.00000 0.00000 2.06039 R21 2.95523 0.00000 -0.00001 0.00000 -0.00001 2.95522 R22 2.88413 0.00000 0.00001 0.00001 0.00001 2.88414 R23 2.90170 0.00000 0.00000 0.00001 0.00001 2.90171 R24 2.84684 0.00000 0.00000 0.00000 0.00000 2.84684 R25 2.06379 0.00000 0.00000 0.00000 0.00000 2.06379 R26 2.06364 0.00000 0.00000 0.00000 0.00000 2.06364 R27 2.06424 0.00000 0.00000 0.00000 0.00000 2.06424 R28 2.06410 0.00000 0.00000 0.00000 0.00000 2.06411 R29 2.58136 0.00000 0.00000 0.00000 -0.00001 2.58135 R30 2.04049 0.00000 0.00000 0.00000 0.00000 2.04049 R31 2.78673 0.00000 0.00000 -0.00001 0.00000 2.78673 R32 2.71258 0.00000 0.00000 0.00000 0.00000 2.71258 R33 2.64609 0.00000 -0.00001 0.00000 -0.00001 2.64608 R34 2.64535 0.00000 0.00000 0.00000 0.00001 2.64536 R35 2.61841 0.00000 0.00000 0.00000 0.00000 2.61841 R36 2.04922 0.00000 0.00000 0.00000 0.00000 2.04922 R37 2.64503 0.00000 0.00000 0.00000 0.00000 2.64503 R38 2.04820 0.00000 0.00000 0.00000 0.00000 2.04820 R39 2.64399 0.00000 0.00000 0.00001 0.00001 2.64400 R40 2.61939 0.00000 0.00000 -0.00001 -0.00001 2.61938 R41 2.04843 0.00000 0.00000 0.00000 0.00000 2.04843 R42 2.04765 0.00000 0.00000 0.00000 0.00000 2.04765 R43 2.63380 0.00000 0.00000 0.00000 0.00000 2.63380 R44 2.63594 0.00000 0.00001 0.00000 0.00001 2.63595 R45 2.61785 0.00000 0.00000 0.00001 0.00001 2.61786 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61718 0.00000 -0.00001 0.00000 0.00000 2.61718 R48 2.62746 0.00000 0.00000 0.00000 0.00000 2.62747 R49 2.04688 0.00000 0.00000 0.00000 0.00000 2.04688 R50 2.61597 0.00000 0.00000 -0.00001 -0.00001 2.61596 R51 2.04730 0.00000 0.00000 0.00000 0.00000 2.04730 A1 1.56333 0.00000 0.00000 0.00000 -0.00001 1.56332 A2 1.86062 0.00000 0.00001 0.00001 0.00002 1.86064 A3 1.91279 0.00000 0.00000 0.00000 0.00000 1.91280 A4 2.11298 0.00000 0.00000 0.00000 0.00000 2.11298 A5 2.25553 0.00000 0.00000 0.00000 0.00000 2.25553 A6 1.78838 0.00000 0.00000 0.00000 0.00000 1.78837 A7 1.78571 0.00000 0.00000 0.00000 0.00000 1.78571 A8 1.95767 0.00000 0.00000 0.00000 -0.00001 1.95766 A9 2.00894 0.00000 0.00000 0.00000 0.00000 2.00894 A10 2.12277 0.00000 0.00000 0.00000 0.00000 2.12277 A11 2.15145 0.00000 0.00000 0.00000 0.00000 2.15146 A12 1.92894 0.00000 0.00000 0.00000 0.00000 1.92894 A13 2.14437 0.00000 0.00000 0.00000 0.00000 2.14437 A14 2.20985 0.00000 0.00000 0.00000 0.00000 2.20985 A15 1.95449 0.00000 0.00000 0.00001 0.00001 1.95450 A16 1.90065 0.00000 0.00000 0.00000 0.00000 1.90065 A17 1.86027 0.00000 0.00000 0.00000 0.00001 1.86028 A18 1.93134 0.00000 -0.00001 0.00000 -0.00001 1.93133 A19 1.91788 0.00000 0.00000 0.00000 -0.00001 1.91787 A20 1.89709 0.00000 0.00000 0.00000 0.00000 1.89709 A21 1.91354 0.00000 0.00000 0.00000 0.00000 1.91354 A22 1.92944 0.00000 0.00001 0.00000 0.00001 1.92945 A23 1.86964 0.00000 0.00000 0.00000 0.00000 1.86964 A24 1.91502 0.00000 -0.00001 0.00000 -0.00001 1.91501 A25 1.90809 0.00000 0.00000 0.00000 0.00000 1.90809 A26 1.92754 0.00000 0.00000 0.00000 0.00000 1.92754 A27 1.94411 0.00000 0.00001 0.00000 0.00001 1.94412 A28 1.92664 0.00000 -0.00001 0.00001 0.00000 1.92664 A29 1.88489 0.00000 0.00000 0.00000 0.00001 1.88490 A30 1.91485 0.00000 -0.00002 0.00000 -0.00002 1.91483 A31 1.90221 0.00000 0.00001 -0.00001 0.00000 1.90222 A32 1.88994 0.00000 0.00000 0.00000 0.00001 1.88995 A33 1.92286 0.00000 -0.00001 0.00000 -0.00002 1.92285 A34 1.92531 0.00000 0.00000 0.00000 0.00000 1.92531 A35 1.92877 0.00000 0.00000 0.00000 0.00000 1.92877 A36 1.89867 0.00000 0.00000 0.00000 0.00000 1.89867 A37 1.89666 0.00000 0.00001 0.00000 0.00001 1.89667 A38 1.89083 0.00000 0.00000 0.00000 0.00000 1.89083 A39 1.98477 0.00000 0.00000 0.00000 0.00001 1.98478 A40 2.14639 0.00000 0.00000 0.00001 0.00000 2.14639 A41 2.15194 0.00000 0.00000 -0.00001 -0.00001 2.15193 A42 1.92595 0.00000 0.00000 0.00000 0.00001 1.92595 A43 2.10974 0.00000 0.00000 0.00000 0.00000 2.10973 A44 2.24728 0.00000 0.00000 0.00000 0.00000 2.24728 A45 1.99295 0.00000 0.00000 0.00000 0.00000 1.99295 A46 2.08176 0.00000 -0.00001 0.00000 -0.00001 2.08175 A47 2.20843 0.00000 0.00001 0.00000 0.00001 2.20844 A48 2.11336 0.00000 0.00000 0.00000 0.00000 2.11336 A49 2.09043 0.00000 0.00000 0.00000 0.00000 2.09043 A50 2.07939 0.00000 0.00000 0.00000 0.00000 2.07939 A51 2.10630 0.00000 0.00000 0.00000 0.00000 2.10631 A52 2.10029 0.00000 0.00000 0.00000 0.00000 2.10029 A53 2.07645 0.00000 0.00000 0.00000 0.00000 2.07645 A54 2.08794 0.00000 0.00000 0.00000 0.00000 2.08794 A55 2.09922 0.00000 0.00000 0.00000 0.00000 2.09921 A56 2.09599 0.00000 0.00000 0.00000 0.00000 2.09599 A57 2.09184 0.00000 0.00001 0.00000 0.00001 2.09185 A58 2.09287 0.00000 -0.00001 0.00000 -0.00001 2.09286 A59 2.09847 0.00000 0.00000 0.00000 0.00000 2.09847 A60 2.08789 0.00000 0.00000 0.00000 0.00000 2.08788 A61 2.09572 0.00000 0.00000 0.00000 0.00000 2.09572 A62 2.09958 0.00000 0.00000 0.00000 0.00000 2.09958 A63 2.10633 0.00000 0.00000 0.00000 0.00000 2.10633 A64 2.08526 0.00000 0.00000 0.00000 0.00000 2.08526 A65 2.09157 0.00000 0.00000 0.00000 0.00000 2.09157 A66 2.09924 0.00000 0.00000 -0.00001 -0.00001 2.09924 A67 2.13976 0.00000 0.00000 0.00001 0.00001 2.13976 A68 2.04377 0.00000 0.00000 0.00000 0.00000 2.04377 A69 2.09303 0.00000 0.00000 0.00000 0.00000 2.09304 A70 2.08884 0.00000 0.00000 0.00000 0.00000 2.08884 A71 2.10130 0.00000 0.00000 0.00000 0.00000 2.10130 A72 2.06891 0.00000 0.00000 0.00000 0.00000 2.06891 A73 2.07603 0.00000 0.00000 0.00000 0.00000 2.07603 A74 2.13824 0.00000 0.00000 0.00000 0.00000 2.13824 A75 2.06201 0.00000 0.00000 0.00000 0.00000 2.06201 A76 2.10255 0.00000 0.00000 0.00000 0.00000 2.10255 A77 2.11863 0.00000 0.00000 0.00000 0.00000 2.11863 A78 2.08163 0.00000 0.00000 0.00000 0.00000 2.08163 A79 2.11828 0.00000 0.00000 0.00000 0.00000 2.11828 A80 2.08327 0.00000 0.00000 0.00000 0.00000 2.08327 A81 2.08377 0.00000 0.00000 0.00000 0.00000 2.08377 A82 2.05169 0.00000 0.00000 0.00000 0.00000 2.05169 A83 2.14768 0.00000 0.00000 0.00001 0.00000 2.14768 A84 3.14150 0.00000 -0.00001 0.00001 0.00000 3.14151 A85 3.14188 0.00000 0.00001 0.00000 0.00001 3.14189 D1 0.00026 0.00000 -0.00001 0.00001 0.00000 0.00026 D2 3.12764 0.00000 -0.00002 -0.00001 -0.00003 3.12761 D3 0.00805 0.00000 0.00002 -0.00001 0.00001 0.00806 D4 -3.11307 0.00000 -0.00003 -0.00002 -0.00004 -3.11311 D5 1.26432 0.00000 0.00002 -0.00001 0.00001 1.26433 D6 -0.84912 0.00000 0.00003 -0.00001 0.00001 -0.84911 D7 -2.95015 0.00000 0.00002 -0.00001 0.00001 -2.95014 D8 0.00506 0.00000 0.00002 -0.00002 0.00000 0.00507 D9 3.08666 0.00000 0.00001 -0.00002 -0.00001 3.08665 D10 -0.00606 0.00000 -0.00003 0.00001 -0.00002 -0.00608 D11 -3.14015 0.00000 -0.00002 0.00002 0.00000 -3.14014 D12 -3.08130 0.00000 -0.00002 0.00002 0.00000 -3.08130 D13 0.06780 0.00000 0.00000 0.00003 0.00002 0.06782 D14 -1.58266 0.00000 -0.00001 0.00002 0.00000 -1.58266 D15 2.55889 0.00000 -0.00001 0.00001 0.00001 2.55890 D16 0.51519 0.00000 -0.00001 0.00001 0.00000 0.51519 D17 1.48594 0.00000 -0.00003 0.00001 -0.00002 1.48592 D18 -0.65569 0.00000 -0.00002 0.00001 -0.00002 -0.65570 D19 -2.69939 0.00000 -0.00003 0.00001 -0.00002 -2.69941 D20 -0.00262 0.00000 0.00000 0.00002 0.00001 -0.00260 D21 3.13199 0.00000 0.00000 0.00000 0.00000 3.13199 D22 -0.00085 0.00000 -0.00002 -0.00001 -0.00003 -0.00087 D23 -3.13533 0.00000 -0.00002 0.00001 -0.00001 -3.13534 D24 0.00410 0.00000 0.00003 0.00000 0.00003 0.00413 D25 3.13783 0.00000 0.00001 -0.00001 0.00000 3.13783 D26 -0.00852 0.00000 0.00000 0.00000 -0.00001 -0.00853 D27 -3.13585 0.00000 0.00001 0.00001 0.00002 -3.13583 D28 0.01513 0.00000 0.00002 0.00000 0.00002 0.01515 D29 -3.13632 0.00000 0.00002 0.00000 0.00002 -3.13630 D30 0.95266 0.00000 -0.00002 0.00000 -0.00002 0.95264 D31 3.07479 0.00000 -0.00002 0.00000 -0.00002 3.07478 D32 -1.09208 0.00000 -0.00002 -0.00001 -0.00002 -1.09210 D33 3.07676 0.00000 -0.00002 0.00000 -0.00002 3.07674 D34 -1.08429 0.00000 -0.00002 0.00000 -0.00001 -1.08430 D35 1.03202 0.00000 -0.00002 0.00000 -0.00002 1.03200 D36 -1.11126 0.00000 -0.00003 -0.00001 -0.00003 -1.11129 D37 1.01087 0.00000 -0.00002 0.00000 -0.00003 1.01085 D38 3.12718 0.00000 -0.00002 -0.00001 -0.00003 3.12715 D39 -1.04231 0.00000 0.00002 -0.00002 0.00000 -1.04232 D40 1.08950 0.00000 -0.00001 -0.00002 -0.00003 1.08947 D41 -3.13056 0.00000 -0.00001 -0.00001 -0.00002 -3.13058 D42 3.12830 0.00000 0.00002 -0.00002 -0.00001 3.12829 D43 -1.02307 0.00000 -0.00001 -0.00003 -0.00003 -1.02310 D44 1.04005 0.00000 -0.00001 -0.00001 -0.00002 1.04003 D45 1.02373 0.00000 0.00002 -0.00002 0.00000 1.02373 D46 -3.12764 0.00000 -0.00001 -0.00002 -0.00003 -3.12767 D47 -1.06451 0.00000 -0.00001 -0.00001 -0.00002 -1.06453 D48 -0.02882 0.00000 0.00002 -0.00001 0.00001 -0.02881 D49 -3.13851 0.00000 0.00001 0.00000 0.00001 -3.13849 D50 2.04342 0.00000 0.00002 -0.00001 0.00001 2.04344 D51 -1.06626 0.00000 0.00001 0.00001 0.00002 -1.06625 D52 -2.13106 0.00000 0.00002 -0.00001 0.00000 -2.13106 D53 1.04244 0.00000 0.00000 0.00000 0.00000 1.04244 D54 1.00702 0.00000 0.00002 0.00000 0.00002 1.00704 D55 3.10349 0.00000 0.00001 0.00000 0.00001 3.10351 D56 -1.08918 0.00000 0.00001 0.00001 0.00002 -1.08917 D57 -1.13159 0.00000 0.00004 0.00000 0.00004 -1.13156 D58 0.96488 0.00000 0.00003 0.00000 0.00003 0.96491 D59 3.05539 0.00000 0.00003 0.00000 0.00003 3.05543 D60 3.08496 0.00000 0.00004 0.00000 0.00004 3.08500 D61 -1.10174 0.00000 0.00003 0.00000 0.00003 -1.10172 D62 0.98877 0.00000 0.00003 0.00000 0.00003 0.98880 D63 2.36970 0.00000 -0.00001 0.00003 0.00002 2.36971 D64 -0.78747 0.00000 -0.00002 0.00001 -0.00001 -0.78748 D65 -1.76455 0.00000 -0.00002 0.00003 0.00001 -1.76453 D66 1.36147 0.00000 -0.00003 0.00001 -0.00002 1.36146 D67 0.30967 0.00000 -0.00001 0.00002 0.00001 0.30967 D68 -2.84750 0.00000 -0.00002 0.00000 -0.00002 -2.84752 D69 -0.01463 0.00000 -0.00003 0.00001 -0.00002 -0.01465 D70 3.13767 0.00000 -0.00003 0.00000 -0.00002 3.13764 D71 3.10442 0.00000 0.00002 0.00002 0.00004 3.10446 D72 -0.02646 0.00000 0.00002 0.00001 0.00004 -0.02643 D73 2.83192 0.00000 0.00005 0.00002 0.00007 2.83199 D74 -0.30746 0.00000 0.00004 0.00003 0.00007 -0.30738 D75 -0.32087 0.00000 0.00004 0.00003 0.00007 -0.32080 D76 2.82294 0.00000 0.00004 0.00003 0.00008 2.82302 D77 3.13259 0.00000 0.00000 0.00000 0.00000 3.13258 D78 -0.02753 0.00000 -0.00001 0.00000 -0.00001 -0.02754 D79 -0.01121 0.00000 0.00000 -0.00001 -0.00001 -0.01121 D80 3.11186 0.00000 -0.00001 -0.00001 -0.00002 3.11184 D81 -3.13624 0.00000 0.00001 0.00000 0.00000 -3.13623 D82 -0.00114 0.00000 -0.00001 0.00001 0.00000 -0.00114 D83 0.00753 0.00000 0.00001 0.00000 0.00001 0.00754 D84 -3.14056 0.00000 -0.00001 0.00002 0.00001 -3.14056 D85 0.00729 0.00000 -0.00001 0.00001 0.00000 0.00729 D86 3.13920 0.00000 0.00001 0.00000 0.00001 3.13921 D87 -3.11603 0.00000 0.00000 0.00001 0.00001 -3.11602 D88 0.01589 0.00000 0.00002 0.00000 0.00001 0.01590 D89 3.13795 0.00000 0.00002 -0.00001 0.00001 3.13796 D90 0.00039 0.00000 0.00001 -0.00001 0.00000 0.00040 D91 0.00602 0.00000 0.00000 0.00000 0.00000 0.00602 D92 -3.13154 0.00000 -0.00001 0.00001 0.00000 -3.13154 D93 -3.14157 0.00000 -0.00001 0.00000 -0.00001 -3.14158 D94 0.00320 0.00000 -0.00003 0.00000 -0.00003 0.00318 D95 -0.00402 0.00000 0.00000 0.00000 0.00000 -0.00402 D96 3.14076 0.00000 -0.00002 0.00000 -0.00002 3.14074 D97 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00001 D98 -3.13508 0.00000 0.00001 -0.00001 0.00000 -3.13508 D99 3.13840 0.00000 0.00001 0.00000 0.00001 3.13841 D100 0.00333 0.00000 0.00002 -0.00001 0.00002 0.00334 D101 -3.10965 0.00000 0.00000 0.00002 0.00002 -3.10963 D102 0.02720 0.00000 0.00000 0.00001 0.00001 0.02721 D103 0.00175 0.00000 0.00001 0.00001 0.00002 0.00177 D104 3.13860 0.00000 0.00001 0.00000 0.00001 3.13861 D105 -0.02217 0.00000 0.00002 0.00001 0.00002 -0.02214 D106 3.10872 0.00000 0.00000 -0.00003 -0.00003 3.10869 D107 -3.13281 0.00000 0.00001 0.00002 0.00003 -3.13278 D108 -0.00192 0.00000 -0.00001 -0.00002 -0.00003 -0.00195 D109 3.13917 0.00000 0.00000 -0.00002 -0.00002 3.13916 D110 -0.00044 0.00000 0.00000 0.00000 0.00001 -0.00043 D111 0.00236 0.00000 -0.00001 0.00000 -0.00001 0.00235 D112 -3.13725 0.00000 0.00000 0.00002 0.00001 -3.13723 D113 -3.14043 0.00000 0.00000 0.00001 0.00001 -3.14042 D114 0.00062 0.00000 0.00000 0.00000 0.00000 0.00062 D115 -0.00082 0.00000 -0.00001 -0.00001 -0.00002 -0.00084 D116 3.14022 0.00000 0.00000 -0.00002 -0.00002 3.14020 D117 0.00069 0.00000 0.00000 0.00000 0.00000 0.00069 D118 3.14117 0.00000 -0.00001 -0.00001 -0.00001 3.14115 D119 -3.14035 0.00000 0.00000 0.00001 0.00001 -3.14034 D120 0.00012 0.00000 -0.00001 0.00000 -0.00001 0.00012 D121 3.13177 0.00000 -0.00001 -0.00003 -0.00004 3.13174 D122 0.00070 0.00000 0.00001 0.00001 0.00002 0.00073 D123 -0.00872 0.00000 0.00000 -0.00002 -0.00002 -0.00874 D124 -3.13979 0.00000 0.00002 0.00002 0.00004 -3.13976 Item Value Threshold Converged? Maximum Force 0.000004 0.000002 NO RMS Force 0.000001 0.000001 YES Maximum Displacement 0.000350 0.000006 NO RMS Displacement 0.000071 0.000004 NO Predicted change in Energy=-7.083705D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992933 7.927656 6.677261 2 9 0 -2.007012 10.812359 2.835626 3 9 0 2.412061 9.469404 -0.000078 4 8 0 1.072960 8.393434 4.471240 5 7 0 1.117254 11.169709 5.084430 6 7 0 2.151756 10.906567 5.914752 7 7 0 2.699677 12.550834 4.462346 8 7 0 -0.511405 7.358196 6.486239 9 7 0 3.789857 4.281933 11.978547 10 6 0 3.071519 11.759316 5.503170 11 6 0 1.464089 12.145304 4.227266 12 6 0 -0.104895 10.396163 5.145303 13 6 0 -0.064499 9.169027 4.193444 14 6 0 -1.365224 8.319466 4.372185 15 6 0 -1.373812 7.104266 3.433551 16 6 0 -1.499411 7.859317 5.800379 17 6 0 -2.209281 7.235623 8.040544 18 6 0 -0.890963 7.007088 7.765335 19 6 0 2.997892 4.744270 11.268403 20 6 0 0.109679 6.428966 8.681387 21 6 0 -0.108407 6.398405 10.064208 22 6 0 0.832824 5.843563 10.916341 23 6 0 2.017534 5.316178 10.389597 24 6 0 2.251311 5.348974 9.010509 25 6 0 1.300616 5.902635 8.167325 26 6 0 0.062447 9.652367 2.751356 27 6 0 1.187975 9.325423 1.997149 28 6 0 1.313276 9.799644 0.701580 29 6 0 0.352977 10.600250 0.105810 30 6 0 -0.775571 10.932569 0.846851 31 6 0 -0.899263 10.457732 2.141274 32 1 0 4.042593 11.816645 5.974271 33 1 0 0.794631 12.524704 3.468778 34 1 0 0.904658 7.946553 5.320457 35 1 0 -2.219819 8.957065 4.135873 36 1 0 -2.757793 7.021996 8.945763 37 1 0 -1.011595 6.825493 10.485832 38 1 0 0.658230 5.825376 11.985895 39 1 0 3.170045 4.940525 8.605403 40 1 0 1.475446 5.924345 7.098174 41 1 0 1.961277 8.705400 2.430171 42 1 0 0.485504 10.953798 -0.909415 43 1 0 -1.558879 11.555862 0.432534 44 1 0 -0.946217 11.045192 4.900673 45 1 0 -0.210309 10.061480 6.177610 46 1 0 -0.494640 6.482344 3.614665 47 1 0 -2.270421 6.502914 3.599968 48 1 0 -1.365102 7.426677 2.389978 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.904254 0.000000 3 F 8.727990 5.419682 0.000000 4 O 4.649190 4.244132 4.789946 0.000000 5 N 5.471897 3.865987 5.515413 2.843531 0.000000 6 N 5.993593 5.175446 6.092487 3.092469 1.352358 7 N 7.660642 5.274603 5.430576 4.464332 2.190561 8 N 2.553185 5.243572 7.421331 2.764444 4.375526 9 N 9.348860 12.642909 13.126144 8.980292 10.105104 10 C 7.268954 5.814120 5.997025 4.048244 2.083778 11 C 6.607275 3.970132 5.092104 3.780084 1.344177 12 C 4.096484 3.020906 5.802490 2.419221 1.447663 13 C 4.035601 2.884019 4.879467 1.404467 2.488599 14 C 2.848917 2.997902 5.891258 2.441316 3.846280 15 C 3.717684 3.808990 5.631743 2.953886 5.045655 16 C 1.733262 4.215196 7.178948 2.944314 4.279979 17 C 1.718011 6.318633 9.539297 4.985336 5.939821 18 C 2.539611 6.326743 8.790597 4.077991 5.342995 19 C 8.191613 11.531803 12.233101 7.951301 9.113978 20 C 3.986075 7.607065 9.482250 4.744722 6.035558 21 C 4.704308 8.679867 10.820058 6.054508 7.004697 22 C 6.078623 9.902098 11.610724 6.935333 7.903159 23 C 6.760624 10.171895 11.195994 6.737112 7.951046 24 C 6.292515 9.279605 9.909312 5.591262 7.112042 25 C 4.975496 7.966982 8.981293 4.462842 6.105730 26 C 5.265235 2.373888 3.622782 2.358823 2.976269 27 C 6.429400 3.622425 2.346920 2.646310 3.596901 28 C 7.599772 4.074807 1.344884 4.030572 4.596180 29 C 7.843586 3.614752 2.351564 4.944228 5.069030 30 C 6.923863 2.342248 3.608205 4.795880 4.647160 31 C 5.599992 1.354619 4.065347 3.685068 3.638051 32 H 8.069514 6.888933 6.622765 4.774536 3.125372 33 H 6.765564 3.343981 4.897336 4.260257 2.133173 34 H 4.127044 4.781741 5.735803 0.974268 3.238772 35 H 2.848866 2.275531 6.230802 3.357461 4.114803 36 H 2.453897 7.229404 10.618157 6.047881 6.865085 37 H 4.432344 8.683985 11.343103 6.555847 7.251162 38 H 6.777327 10.756436 12.649838 7.952167 8.740870 39 H 7.114983 9.724745 9.753953 5.780281 7.444054 40 H 4.914960 7.361352 7.989360 3.627559 5.630037 41 H 6.571670 4.511206 2.587087 2.247752 3.718909 42 H 8.877764 4.500885 2.596525 5.987655 6.030912 43 H 7.363219 2.555087 4.506532 5.765299 5.380608 44 H 4.130901 2.333220 6.146422 3.360552 2.075375 45 H 3.542013 3.867922 6.737299 2.709401 2.045883 46 H 4.208312 4.652225 5.517047 2.615981 5.170088 47 H 3.467224 4.384622 6.609541 3.938448 5.954741 48 H 4.613199 3.474693 4.914475 3.348196 5.237600 6 7 8 9 10 6 N 0.000000 7 N 2.261264 0.000000 8 N 4.473249 6.432004 0.000000 9 N 9.129007 11.227489 7.624284 0.000000 10 C 1.320055 1.359442 5.759655 9.917549 0.000000 11 C 2.203398 1.321512 5.649951 11.283802 2.088241 12 C 2.438245 3.602036 3.345535 9.962236 3.475034 13 C 3.300565 4.376025 2.955629 9.967326 4.273124 14 C 4.630523 5.868221 2.474322 10.036597 5.726812 15 C 5.748345 6.878723 3.182314 10.375259 6.761197 16 C 4.757083 6.436848 1.302951 8.885032 6.015956 17 C 6.083870 8.071731 2.305141 7.760272 7.401954 18 C 5.280978 7.384819 1.379648 6.862049 6.588044 19 C 8.206792 10.361168 6.482042 1.159857 9.080430 20 C 5.645641 7.873098 2.463309 5.387460 6.876496 21 C 6.530685 8.781718 3.726322 4.831212 7.723624 22 C 7.238058 9.493507 4.871024 3.508706 8.325282 23 C 7.162032 9.377520 5.079525 2.595295 8.154881 24 C 6.362426 8.529573 4.247530 3.509266 7.353003 25 C 5.553185 7.738398 2.868471 4.832020 6.673420 26 C 3.993157 4.275930 4.420619 11.308236 4.589796 27 C 4.333186 4.331942 5.187465 11.481938 4.665164 28 C 5.394950 4.861534 6.538532 12.796428 5.476038 29 C 6.088780 5.318946 7.208879 13.881469 6.153487 30 C 5.852652 5.269529 6.681962 13.747319 6.096304 31 C 4.873325 4.766636 5.351287 12.525984 5.363168 32 H 2.099297 2.151366 6.393651 9.637795 1.080836 33 H 3.231554 2.148734 6.124018 12.220099 3.147823 34 H 3.266515 5.015761 1.926252 8.129205 4.389286 35 H 5.106430 6.101082 3.316516 10.930718 6.141691 36 H 6.955616 8.969562 3.347917 7.718643 8.262840 37 H 6.896139 9.101398 4.065797 5.634877 8.114268 38 H 8.056544 10.295780 5.827847 3.491327 9.113799 39 H 6.623456 8.677729 4.887644 3.492279 7.491960 40 H 5.165309 7.235793 2.525464 5.645534 6.256067 41 H 4.125981 4.411613 4.937691 10.680929 4.472399 42 H 7.024804 6.025687 8.283590 14.883954 6.961148 43 H 6.651700 5.946819 7.440762 14.657061 6.869740 44 H 3.262669 3.968832 4.036956 10.875126 4.124946 45 H 2.522423 4.196073 2.737454 9.113471 3.756050 46 H 5.645136 6.910051 3.002222 9.651593 6.643070 47 H 6.656277 7.875462 3.486574 10.576404 7.732287 48 H 6.074697 6.861058 4.184834 11.331535 6.938827 11 12 13 14 15 11 C 0.000000 12 C 2.522697 0.000000 13 C 3.346035 1.553554 0.000000 14 C 4.760572 2.549276 1.563837 0.000000 15 C 5.839155 3.921330 2.560269 1.535519 0.000000 16 C 5.443042 2.968061 2.521221 1.506481 2.487519 17 C 7.220783 4.774921 4.810232 3.917143 4.683978 18 C 6.668243 4.355261 4.256222 3.668886 4.359694 19 C 10.329834 8.891768 8.888856 8.909357 9.277191 20 C 7.372256 5.318702 5.261170 4.931385 5.495139 21 C 8.340833 6.338589 6.491853 6.137524 6.787127 22 C 9.211632 7.410153 7.553890 7.333996 7.902579 23 C 9.215074 7.603524 7.587597 7.528083 7.942610 24 C 8.348008 6.779797 6.569620 6.589173 6.879319 25 C 7.383882 5.594629 5.322085 5.229805 5.568222 26 C 3.218330 2.512413 1.526220 2.538100 3.003506 27 C 3.605745 3.567754 2.533152 3.629265 3.682328 28 C 4.237373 4.702522 3.806448 4.778977 4.684994 29 C 4.539622 5.064365 4.351027 5.133823 5.126165 30 C 4.232495 4.383404 3.849076 4.427638 4.658843 31 C 3.575569 3.107893 2.563004 3.125102 3.625040 32 H 3.131889 4.461683 5.200906 6.636371 7.615721 33 H 1.080473 2.854920 3.538899 4.813018 5.838196 34 H 4.374648 2.655272 1.924544 2.488102 3.075921 35 H 4.872823 2.750064 2.166483 1.092112 2.154495 36 H 8.144740 5.732919 5.869251 4.953816 5.683893 37 H 8.578989 6.487915 6.781098 6.303467 7.067077 38 H 10.039284 8.262454 8.510266 8.263379 8.882980 39 H 8.601582 7.243032 6.914325 7.064421 7.216402 40 H 6.851466 5.129166 4.619183 4.608365 4.789566 41 H 3.912759 3.807845 2.725407 3.871171 3.833174 42 H 5.363097 6.108939 5.433882 6.185482 6.094038 43 H 4.887307 5.066474 4.698361 5.102216 5.371877 44 H 2.733734 1.090369 2.190341 2.807926 4.226840 45 H 3.309045 1.090313 2.180515 2.761883 4.198656 46 H 6.023373 4.220514 2.781776 2.169510 1.092032 47 H 6.795339 4.715394 3.510906 2.171534 1.092349 48 H 5.800465 4.242379 2.824861 2.173986 1.092278 16 17 18 19 20 16 C 0.000000 17 C 2.431306 0.000000 18 C 2.226556 1.365991 0.000000 19 C 7.734891 6.613665 5.702195 0.000000 20 C 3.596565 2.537509 1.474674 4.227603 0.000000 21 C 4.716926 3.034769 2.503539 3.719589 1.400246 22 C 5.972910 4.411626 3.775457 2.453551 2.420879 23 C 6.316437 5.202719 4.266765 1.435438 2.792166 24 C 5.538472 4.939348 3.764796 2.453800 2.421010 25 C 4.155862 3.756635 2.486852 3.720113 1.399862 26 C 3.866649 6.243149 5.748606 10.258964 6.749653 27 C 4.882220 7.240942 6.555046 10.498520 7.364185 28 C 6.137901 8.534811 7.909087 11.834377 8.745710 29 C 6.585756 8.991434 8.551404 12.879890 9.539357 30 C 5.874204 8.214144 7.955384 12.694204 9.079982 31 C 4.527802 6.848322 6.598262 11.451460 7.747387 32 H 6.812084 8.021295 7.118969 8.895938 7.198846 33 H 5.697792 7.609133 7.193449 11.234930 8.049750 34 H 2.453056 4.195345 3.175575 7.072079 3.772389 35 H 2.120052 4.267309 4.329117 9.790053 5.699083 36 H 3.489709 1.079779 2.208775 6.611400 2.940063 37 H 4.822885 2.753559 2.729218 4.584746 2.161136 38 H 6.859514 5.077126 4.648609 2.675370 3.403674 39 H 6.179913 5.875687 4.633377 2.675766 3.403979 40 H 3.778646 4.023025 2.686509 4.593608 2.150936 41 H 4.904133 7.143534 6.283590 9.740609 6.905670 42 H 7.650950 10.059247 9.629250 13.898546 10.611260 43 H 6.517802 8.773215 8.654907 13.585949 9.854579 44 H 3.356381 5.095776 4.951325 9.788033 6.059559 45 H 2.579459 3.930888 3.509055 8.030034 4.423398 46 H 2.771817 4.805813 4.202439 8.590599 5.102914 47 H 2.697423 4.501035 4.416715 9.468519 5.611699 48 H 3.440357 5.716471 5.412515 10.249754 6.538520 21 22 23 24 25 21 C 0.000000 22 C 1.385603 0.000000 23 C 2.407637 1.399690 0.000000 24 C 2.789238 2.426709 1.399146 0.000000 25 C 2.414394 2.789159 2.407571 1.386117 0.000000 26 C 8.005952 9.042535 8.998201 7.904892 6.702706 27 C 8.679025 9.581308 9.337847 8.132038 7.056857 28 C 10.062227 10.964613 10.698369 9.472416 8.421650 29 C 10.818414 11.820487 11.681115 10.510625 9.378360 30 C 10.293854 11.396471 11.419689 10.343301 9.121411 31 C 8.937364 10.064416 10.147813 9.122056 7.867761 32 H 7.957117 8.390732 8.114927 7.366016 6.877750 33 H 9.046917 10.005264 10.067575 9.182799 8.135365 34 H 5.091781 5.978432 5.818380 4.709286 3.526902 35 H 6.793376 8.061468 8.385719 7.534680 6.162435 36 H 2.942623 4.261973 5.272402 5.281507 4.281310 37 H 1.084398 2.133403 3.385693 3.873401 3.401979 38 H 2.146852 1.083863 2.157582 3.408487 3.872997 39 H 3.873212 3.408594 2.157022 1.083981 2.147635 40 H 3.395685 3.872711 3.390751 2.142439 1.083568 41 H 8.239195 9.026549 8.651153 7.392602 6.419260 42 H 11.896417 12.887344 12.719966 11.529831 10.419494 43 H 11.021451 12.176240 12.282813 11.252763 9.998134 44 H 6.996903 8.149245 8.469575 7.717631 6.493471 45 H 5.341736 6.429193 6.724731 6.024334 4.851582 46 H 6.461643 7.448804 7.319198 6.159538 4.928054 47 H 6.817010 7.974596 8.117509 7.145040 5.828669 48 H 7.844134 8.946284 8.938139 7.824751 6.542667 26 27 28 29 30 26 C 0.000000 27 C 1.393748 0.000000 28 C 2.405794 1.385310 0.000000 29 C 2.825209 2.428903 1.384950 0.000000 30 C 2.443017 2.785968 2.380736 1.390395 0.000000 31 C 1.394883 2.378961 2.720501 2.394062 1.384306 32 H 5.559932 5.492953 6.270465 7.037878 7.091314 33 H 3.049772 3.543418 3.918204 3.899761 3.446002 34 H 3.196780 3.609145 4.993489 5.876990 5.634946 35 H 2.758454 4.040159 4.998706 5.055764 4.099529 36 H 7.296799 8.316134 9.604971 10.031229 9.209460 37 H 8.304631 9.118415 10.487239 11.129048 10.480159 38 H 10.013866 10.597452 11.981637 12.807381 12.337646 39 H 8.131942 8.174653 9.461979 10.592990 10.567290 40 H 5.898266 6.137624 7.480685 8.486294 8.320362 41 H 2.146033 1.081634 2.145997 3.402902 3.867496 42 H 3.908189 3.404876 2.147692 1.083162 2.162228 43 H 3.410122 3.868861 3.377272 2.162207 1.083385 44 H 2.752622 3.992848 4.928395 4.987644 4.058975 45 H 3.461356 4.469142 5.690059 6.121627 5.430959 46 H 3.332371 3.678403 4.770650 5.476100 5.248259 47 H 4.010170 4.743003 5.666741 5.989951 5.425502 48 H 2.668742 3.205893 3.956686 4.270923 3.875573 31 32 33 34 35 31 C 0.000000 32 H 6.400035 0.000000 33 H 2.983943 4.162703 0.000000 34 H 4.434789 5.025109 4.939665 0.000000 35 H 2.823879 7.125637 4.718047 3.490950 0.000000 36 H 7.845985 8.835364 8.537966 5.235570 5.212384 37 H 9.101506 8.414903 9.218595 5.622268 6.806275 38 H 10.990953 9.137222 10.837014 6.999155 8.928240 39 H 9.422516 7.413853 9.462942 4.995903 8.072170 40 H 7.124724 6.524768 7.563119 2.752345 5.623842 41 H 3.367019 5.154839 4.126360 3.169549 4.522645 42 H 3.386792 7.796314 4.661746 6.930405 6.063055 43 H 2.135598 7.883866 3.961874 6.556518 4.572232 44 H 2.821630 5.161005 2.696263 3.633665 2.562665 45 H 4.113840 4.605336 3.796729 2.539838 3.070269 46 H 4.258910 7.389790 6.180099 2.647956 3.061396 47 H 4.432657 8.586454 6.758232 3.889126 2.512491 48 H 3.076711 7.833399 5.640756 3.742965 2.474021 36 37 38 39 40 36 H 0.000000 37 H 2.336586 0.000000 38 H 4.726892 2.457384 0.000000 39 H 6.291870 4.957341 4.303476 0.000000 40 H 4.747497 4.298100 4.956556 2.472106 0.000000 41 H 8.219270 8.790090 10.065005 7.332728 5.455323 42 H 11.095159 12.212119 13.878744 11.571429 9.507726 43 H 9.719485 11.124060 13.085648 11.529146 9.238608 44 H 5.985872 7.000295 8.945450 8.242305 6.075898 45 H 4.836404 5.447425 7.241208 6.598875 4.561260 46 H 5.816674 6.899125 8.475742 6.380798 4.040722 47 H 5.393004 7.007411 8.908413 7.556064 5.157878 48 H 6.714289 8.125838 9.936783 8.085791 5.700248 41 42 43 44 45 41 H 0.000000 42 H 4.287894 0.000000 43 H 4.950473 2.518494 0.000000 44 H 4.475659 5.984588 4.538767 0.000000 45 H 4.538505 7.176789 6.087505 1.771953 0.000000 46 H 3.518030 6.435983 6.082693 4.762071 4.411320 47 H 4.911887 6.909415 6.005931 4.906896 4.853008 48 H 3.563922 5.172167 4.573762 4.424105 4.756247 46 47 48 46 H 0.000000 47 H 1.775961 0.000000 48 H 1.774635 1.771163 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2319096 0.0729736 0.0655470 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.4760505021 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4335942917 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-13308.chk" B after Tr= -0.000063 -0.000005 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= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 6.22D-15 for 908. Iteration 1 A*A^-1 deviation from orthogonality is 2.32D-15 for 3660 3590. Iteration 1 A^-1*A deviation from unit magnitude is 6.22D-15 for 908. Iteration 1 A^-1*A deviation from orthogonality is 1.92D-15 for 3647 3541. Error on total polarization charges = 0.01037 SCF Done: E(RwB97XD) = -1794.99735037 A.U. after 5 cycles NFock= 5 Conv=0.24D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000734 0.000002795 0.000000790 2 9 -0.000000142 0.000000481 0.000001658 3 9 -0.000001514 -0.000001000 -0.000000775 4 8 0.000001598 -0.000000654 -0.000001002 5 7 -0.000000910 -0.000001889 0.000001181 6 7 0.000003032 -0.000001586 -0.000003325 7 7 0.000004146 -0.000003689 0.000001515 8 7 -0.000001354 0.000001178 0.000000534 9 7 0.000001836 -0.000004336 0.000000232 10 6 0.000000894 0.000000441 0.000000519 11 6 0.000001565 -0.000000535 0.000000142 12 6 0.000001897 0.000001504 -0.000000098 13 6 -0.000002316 0.000001606 -0.000000359 14 6 -0.000001687 0.000000086 -0.000000771 15 6 -0.000001525 0.000001550 0.000000621 16 6 0.000001252 0.000001385 -0.000001417 17 6 -0.000001397 0.000001178 0.000002311 18 6 0.000001038 0.000000570 -0.000001237 19 6 -0.000001940 -0.000001611 -0.000004239 20 6 0.000001151 -0.000000390 0.000000119 21 6 0.000001193 -0.000001904 0.000002872 22 6 0.000001163 -0.000000422 -0.000001274 23 6 -0.000001517 -0.000000761 -0.000001778 24 6 0.000000082 -0.000002522 0.000002263 25 6 -0.000001935 0.000000300 -0.000002088 26 6 0.000000319 -0.000000014 0.000000713 27 6 -0.000000662 0.000000860 -0.000001929 28 6 -0.000002466 0.000001389 0.000000947 29 6 -0.000000014 -0.000000340 0.000000088 30 6 0.000001238 0.000001853 -0.000002648 31 6 0.000000151 0.000002210 0.000005853 32 1 0.000002558 -0.000002748 -0.000000847 33 1 -0.000000278 0.000000433 -0.000001861 34 1 -0.000001214 -0.000000621 -0.000000686 35 1 -0.000000326 0.000002755 0.000001207 36 1 0.000000212 0.000000980 0.000000907 37 1 0.000001149 -0.000000082 -0.000000036 38 1 0.000001259 -0.000001322 -0.000001273 39 1 -0.000000718 -0.000002467 -0.000001501 40 1 -0.000001437 -0.000001277 -0.000000988 41 1 -0.000000843 -0.000000918 -0.000000538 42 1 -0.000001136 0.000000374 0.000000751 43 1 -0.000000508 0.000001930 0.000000967 44 1 0.000001870 0.000001219 0.000001130 45 1 0.000001167 -0.000000109 0.000001435 46 1 -0.000001731 0.000000482 0.000000001 47 1 -0.000001970 0.000002013 0.000000763 48 1 -0.000001963 0.000001625 0.000001150 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005853 RMS 0.000001612 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000003533 RMS 0.000000775 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= -2.20D-10 DEPred=-7.08D-10 R= 3.11D-01 Trust test= 3.11D-01 RLast= 2.61D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 ITU= -1 0 -1 0 0 -1 0 -1 0 0 0 -1 0 0 -1 -1 -1 0 0 -1 ITU= 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 0 -1 0 0 -1 ITU= -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 -1 ITU= 0 -1 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 0 -1 -1 0 0 0 Eigenvalues --- 0.00000 0.00171 0.00355 0.00425 0.00539 Eigenvalues --- 0.00642 0.00792 0.00915 0.01186 0.01422 Eigenvalues --- 0.01467 0.01542 0.01714 0.01753 0.01809 Eigenvalues --- 0.01892 0.01929 0.01998 0.02074 0.02127 Eigenvalues --- 0.02176 0.02214 0.02253 0.02318 0.02374 Eigenvalues --- 0.02387 0.02414 0.02661 0.02827 0.02968 Eigenvalues --- 0.03102 0.03401 0.03659 0.03904 0.04321 Eigenvalues --- 0.04587 0.04679 0.04878 0.05022 0.05112 Eigenvalues --- 0.05287 0.05567 0.06065 0.06275 0.06896 Eigenvalues --- 0.07286 0.07922 0.08390 0.08824 0.09517 Eigenvalues --- 0.10582 0.11674 0.12310 0.12681 0.13014 Eigenvalues --- 0.13402 0.13849 0.14103 0.14832 0.15121 Eigenvalues --- 0.15340 0.15636 0.15672 0.15940 0.16293 Eigenvalues --- 0.16423 0.16861 0.17788 0.18592 0.19270 Eigenvalues --- 0.19744 0.20072 0.20626 0.21113 0.21598 Eigenvalues --- 0.21803 0.21895 0.22073 0.22528 0.22628 Eigenvalues --- 0.22951 0.23498 0.24590 0.25359 0.26392 Eigenvalues --- 0.26636 0.27630 0.28339 0.28471 0.28921 Eigenvalues --- 0.30210 0.30581 0.31824 0.32091 0.32536 Eigenvalues --- 0.32833 0.33245 0.33689 0.34136 0.34441 Eigenvalues --- 0.34551 0.35009 0.35254 0.35394 0.35426 Eigenvalues --- 0.35525 0.35649 0.35672 0.35946 0.36184 Eigenvalues --- 0.36377 0.36898 0.37119 0.37397 0.38380 Eigenvalues --- 0.38865 0.40020 0.41448 0.41835 0.42682 Eigenvalues --- 0.43614 0.44132 0.45472 0.45797 0.46072 Eigenvalues --- 0.47389 0.47638 0.48581 0.49698 0.50002 Eigenvalues --- 0.50826 0.51681 0.51897 0.53352 0.55703 Eigenvalues --- 0.60618 0.64284 1.20341 Eigenvalue 1 is 2.79D-09 Eigenvector: D73 D74 D75 D76 D19 1 -0.37948 -0.36739 -0.32086 -0.30877 0.19446 D16 D18 D15 D17 D14 1 0.18826 0.18746 0.18125 0.16288 0.15668 En-DIIS/RFO-DIIS IScMMF= 0 using points: 265 264 263 262 261 RFO step: Lambda=-2.83577298D-10. DidBck=T Rises=F RFO-DIIS coefs: 0.16189 0.08335 0.62707 0.05991 0.06777 Iteration 1 RMS(Cart)= 0.00005362 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27539 0.00000 0.00000 0.00000 0.00000 3.27539 R2 3.24657 0.00000 0.00000 0.00000 0.00000 3.24657 R3 2.55986 0.00000 0.00000 0.00000 0.00000 2.55986 R4 2.54146 0.00000 0.00000 0.00000 0.00000 2.54146 R5 2.65406 0.00000 0.00001 0.00000 0.00000 2.65406 R6 1.84110 0.00000 0.00000 0.00000 0.00000 1.84110 R7 2.55559 0.00000 0.00000 0.00000 0.00000 2.55559 R8 2.54013 0.00000 0.00000 0.00000 0.00000 2.54013 R9 2.73569 0.00000 -0.00001 -0.00001 -0.00001 2.73568 R10 2.49454 0.00000 0.00000 0.00000 0.00000 2.49454 R11 2.56897 0.00000 0.00000 0.00000 0.00000 2.56897 R12 2.49730 0.00000 0.00000 0.00000 0.00000 2.49730 R13 2.46222 0.00000 0.00000 0.00000 0.00000 2.46222 R14 2.60716 0.00000 0.00000 0.00000 0.00001 2.60716 R15 2.19181 0.00000 0.00000 0.00000 0.00000 2.19181 R16 2.04248 0.00000 0.00000 0.00000 0.00000 2.04248 R17 2.04180 0.00000 0.00001 0.00000 0.00001 2.04180 R18 2.93579 0.00000 0.00000 0.00000 0.00000 2.93579 R19 2.06050 0.00000 0.00000 0.00000 0.00000 2.06050 R20 2.06039 0.00000 0.00000 0.00000 0.00000 2.06040 R21 2.95522 0.00000 0.00000 -0.00001 -0.00001 2.95522 R22 2.88414 0.00000 -0.00001 0.00000 0.00000 2.88413 R23 2.90171 0.00000 0.00000 0.00000 0.00000 2.90171 R24 2.84684 0.00000 0.00000 0.00000 0.00000 2.84683 R25 2.06379 0.00000 0.00000 0.00000 0.00000 2.06379 R26 2.06364 0.00000 0.00000 0.00000 0.00000 2.06364 R27 2.06424 0.00000 0.00000 0.00000 0.00000 2.06424 R28 2.06411 0.00000 0.00000 0.00000 0.00000 2.06411 R29 2.58135 0.00000 0.00000 0.00000 0.00000 2.58135 R30 2.04049 0.00000 0.00000 0.00000 0.00000 2.04048 R31 2.78673 0.00000 0.00000 0.00000 0.00001 2.78674 R32 2.71258 0.00000 0.00000 0.00000 0.00000 2.71258 R33 2.64608 0.00000 0.00000 0.00000 0.00000 2.64608 R34 2.64536 0.00000 0.00000 0.00000 0.00000 2.64536 R35 2.61841 0.00000 0.00000 0.00000 0.00000 2.61841 R36 2.04922 0.00000 0.00000 0.00000 0.00000 2.04922 R37 2.64503 0.00000 0.00000 -0.00001 -0.00001 2.64502 R38 2.04820 0.00000 0.00000 0.00000 0.00000 2.04820 R39 2.64400 0.00000 -0.00001 0.00000 0.00000 2.64400 R40 2.61938 0.00000 0.00001 0.00000 0.00001 2.61939 R41 2.04843 0.00000 0.00000 0.00000 0.00000 2.04843 R42 2.04765 0.00000 0.00000 0.00000 0.00000 2.04765 R43 2.63380 0.00000 0.00000 0.00000 0.00000 2.63380 R44 2.63595 0.00000 0.00000 0.00000 0.00000 2.63594 R45 2.61786 0.00000 0.00000 0.00000 0.00000 2.61785 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61718 0.00000 0.00000 0.00000 -0.00001 2.61717 R48 2.62747 0.00000 0.00000 0.00000 0.00000 2.62747 R49 2.04688 0.00000 0.00000 0.00000 0.00000 2.04688 R50 2.61596 0.00000 0.00001 0.00000 0.00001 2.61596 R51 2.04730 0.00000 0.00000 0.00000 0.00000 2.04730 A1 1.56332 0.00000 0.00000 0.00000 0.00001 1.56333 A2 1.86064 0.00000 -0.00001 0.00001 0.00000 1.86064 A3 1.91280 0.00000 0.00000 0.00000 0.00000 1.91280 A4 2.11298 0.00000 0.00000 -0.00001 -0.00001 2.11297 A5 2.25553 0.00000 0.00000 0.00001 0.00001 2.25554 A6 1.78837 0.00000 0.00000 0.00000 0.00000 1.78838 A7 1.78571 0.00000 0.00000 0.00001 0.00001 1.78572 A8 1.95766 0.00000 0.00000 0.00000 0.00000 1.95767 A9 2.00894 0.00000 0.00000 -0.00001 -0.00001 2.00893 A10 2.12277 0.00000 0.00000 0.00000 0.00000 2.12277 A11 2.15146 0.00000 0.00000 0.00001 0.00001 2.15147 A12 1.92894 0.00000 0.00000 0.00000 -0.00001 1.92893 A13 2.14437 0.00000 0.00000 0.00000 0.00000 2.14437 A14 2.20985 0.00000 0.00000 0.00001 0.00001 2.20986 A15 1.95450 0.00000 0.00000 0.00000 -0.00001 1.95449 A16 1.90065 0.00000 0.00000 -0.00001 -0.00001 1.90064 A17 1.86028 0.00000 0.00000 0.00001 0.00001 1.86028 A18 1.93133 0.00000 0.00000 0.00000 0.00000 1.93133 A19 1.91787 0.00000 0.00000 0.00001 0.00001 1.91788 A20 1.89709 0.00000 0.00000 0.00000 0.00000 1.89709 A21 1.91354 0.00000 0.00000 0.00000 0.00000 1.91354 A22 1.92945 0.00000 0.00000 0.00000 0.00000 1.92945 A23 1.86964 0.00000 0.00000 0.00000 -0.00001 1.86963 A24 1.91501 0.00000 0.00000 0.00000 0.00001 1.91501 A25 1.90809 0.00000 0.00000 0.00000 0.00000 1.90809 A26 1.92754 0.00000 0.00000 0.00000 0.00000 1.92754 A27 1.94412 0.00000 0.00000 0.00000 0.00000 1.94412 A28 1.92664 0.00000 -0.00001 0.00000 -0.00001 1.92663 A29 1.88490 0.00000 0.00000 0.00000 0.00000 1.88490 A30 1.91483 0.00000 0.00000 0.00000 0.00001 1.91484 A31 1.90222 0.00000 0.00001 0.00000 0.00001 1.90222 A32 1.88995 0.00000 0.00000 0.00000 0.00000 1.88995 A33 1.92285 0.00000 0.00000 0.00000 0.00000 1.92285 A34 1.92531 0.00000 0.00000 0.00000 0.00000 1.92531 A35 1.92877 0.00000 0.00000 0.00000 0.00000 1.92877 A36 1.89867 0.00000 0.00000 0.00000 0.00000 1.89867 A37 1.89667 0.00000 0.00000 0.00000 0.00000 1.89667 A38 1.89083 0.00000 0.00000 0.00000 0.00000 1.89083 A39 1.98478 0.00000 0.00000 0.00000 0.00000 1.98477 A40 2.14639 0.00000 0.00000 0.00000 -0.00001 2.14639 A41 2.15193 0.00000 0.00001 0.00000 0.00001 2.15193 A42 1.92595 0.00000 0.00000 0.00000 0.00000 1.92595 A43 2.10973 0.00000 0.00000 0.00000 0.00000 2.10974 A44 2.24728 0.00000 0.00000 0.00000 0.00000 2.24729 A45 1.99295 0.00000 0.00000 0.00000 0.00000 1.99295 A46 2.08175 0.00000 0.00000 0.00000 0.00000 2.08175 A47 2.20844 0.00000 0.00000 0.00000 -0.00001 2.20844 A48 2.11336 0.00000 0.00000 0.00000 0.00000 2.11336 A49 2.09043 0.00000 0.00000 0.00000 0.00000 2.09043 A50 2.07939 0.00000 0.00000 0.00000 0.00000 2.07939 A51 2.10631 0.00000 0.00000 0.00000 0.00000 2.10630 A52 2.10029 0.00000 0.00000 -0.00001 -0.00001 2.10028 A53 2.07645 0.00000 0.00000 0.00001 0.00001 2.07645 A54 2.08794 0.00000 0.00000 0.00000 0.00000 2.08794 A55 2.09921 0.00000 0.00000 0.00000 0.00000 2.09921 A56 2.09599 0.00000 0.00000 0.00000 0.00000 2.09599 A57 2.09185 0.00000 0.00000 0.00000 0.00000 2.09185 A58 2.09286 0.00000 0.00000 0.00000 0.00000 2.09286 A59 2.09847 0.00000 0.00000 0.00000 0.00000 2.09847 A60 2.08788 0.00000 0.00000 0.00000 0.00000 2.08789 A61 2.09572 0.00000 0.00000 0.00000 0.00000 2.09572 A62 2.09958 0.00000 0.00000 0.00000 0.00000 2.09958 A63 2.10633 0.00000 0.00000 0.00000 0.00000 2.10633 A64 2.08526 0.00000 0.00000 0.00000 0.00000 2.08526 A65 2.09157 0.00000 0.00000 0.00000 0.00001 2.09158 A66 2.09924 0.00000 0.00000 0.00000 0.00001 2.09924 A67 2.13976 0.00000 -0.00001 0.00000 -0.00001 2.13976 A68 2.04377 0.00000 0.00000 0.00000 0.00000 2.04377 A69 2.09304 0.00000 0.00000 0.00000 0.00000 2.09304 A70 2.08884 0.00000 0.00000 0.00000 0.00000 2.08884 A71 2.10130 0.00000 0.00000 0.00000 0.00000 2.10130 A72 2.06891 0.00000 0.00000 0.00000 0.00000 2.06891 A73 2.07603 0.00000 0.00000 0.00000 0.00000 2.07603 A74 2.13824 0.00000 0.00000 0.00000 0.00000 2.13824 A75 2.06201 0.00000 0.00000 0.00000 0.00000 2.06201 A76 2.10255 0.00000 0.00000 0.00000 0.00000 2.10255 A77 2.11863 0.00000 0.00000 0.00000 0.00000 2.11863 A78 2.08163 0.00000 0.00000 0.00000 0.00000 2.08163 A79 2.11828 0.00000 0.00000 0.00000 0.00000 2.11828 A80 2.08327 0.00000 0.00000 0.00000 0.00000 2.08327 A81 2.08377 0.00000 0.00000 0.00000 0.00000 2.08377 A82 2.05169 0.00000 0.00000 0.00000 0.00000 2.05169 A83 2.14768 0.00000 0.00000 0.00000 0.00000 2.14768 A84 3.14151 0.00000 -0.00001 0.00000 -0.00001 3.14149 A85 3.14189 0.00000 0.00000 0.00000 0.00000 3.14189 D1 0.00026 0.00000 -0.00001 0.00000 -0.00001 0.00025 D2 3.12761 0.00000 0.00001 -0.00001 0.00000 3.12761 D3 0.00806 0.00000 0.00001 0.00000 0.00001 0.00807 D4 -3.11311 0.00000 0.00002 0.00000 0.00002 -3.11309 D5 1.26433 0.00000 0.00001 0.00000 0.00001 1.26435 D6 -0.84911 0.00000 0.00001 -0.00001 0.00001 -0.84910 D7 -2.95014 0.00000 0.00001 0.00000 0.00001 -2.95013 D8 0.00507 0.00000 0.00001 -0.00001 0.00000 0.00507 D9 3.08665 0.00000 0.00001 0.00000 0.00002 3.08667 D10 -0.00608 0.00000 -0.00001 0.00001 0.00000 -0.00608 D11 -3.14014 0.00000 -0.00001 0.00000 -0.00001 -3.14015 D12 -3.08130 0.00000 -0.00001 0.00000 -0.00001 -3.08132 D13 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0.00001 -0.00002 -0.00002 2.04342 D51 -1.06625 0.00000 -0.00001 -0.00002 -0.00002 -1.06627 D52 -2.13106 0.00000 0.00001 -0.00002 -0.00001 -2.13107 D53 1.04244 0.00000 0.00000 -0.00001 -0.00001 1.04243 D54 1.00704 0.00000 0.00000 0.00001 0.00000 1.00704 D55 3.10351 0.00000 0.00000 0.00001 0.00001 3.10351 D56 -1.08917 0.00000 0.00000 0.00001 0.00001 -1.08916 D57 -1.13156 0.00000 0.00000 0.00001 0.00001 -1.13154 D58 0.96491 0.00000 0.00000 0.00001 0.00002 0.96493 D59 3.05543 0.00000 0.00000 0.00001 0.00002 3.05544 D60 3.08500 0.00000 0.00000 0.00001 0.00001 3.08501 D61 -1.10172 0.00000 0.00000 0.00001 0.00001 -1.10171 D62 0.98880 0.00000 0.00000 0.00001 0.00001 0.98881 D63 2.36971 0.00000 -0.00004 0.00003 -0.00001 2.36971 D64 -0.78748 0.00000 -0.00002 0.00002 0.00000 -0.78748 D65 -1.76453 0.00000 -0.00004 0.00002 -0.00001 -1.76455 D66 1.36146 0.00000 -0.00002 0.00001 -0.00001 1.36145 D67 0.30967 0.00000 -0.00003 0.00003 0.00000 0.30967 D68 -2.84752 0.00000 -0.00001 0.00002 0.00000 -2.84752 D69 -0.01465 0.00000 0.00000 0.00000 0.00000 -0.01466 D70 3.13764 0.00000 0.00000 -0.00001 -0.00002 3.13763 D71 3.10446 0.00000 -0.00002 0.00000 -0.00001 3.10445 D72 -0.02643 0.00000 -0.00002 -0.00001 -0.00003 -0.02645 D73 2.83199 0.00000 -0.00002 -0.00004 -0.00006 2.83193 D74 -0.30738 0.00000 -0.00002 -0.00004 -0.00007 -0.30745 D75 -0.32080 0.00000 -0.00002 -0.00002 -0.00004 -0.32084 D76 2.82302 0.00000 -0.00002 -0.00003 -0.00005 2.82296 D77 3.13258 0.00000 0.00001 -0.00001 0.00000 3.13258 D78 -0.02754 0.00000 0.00000 -0.00001 -0.00001 -0.02755 D79 -0.01121 0.00000 0.00001 0.00000 0.00001 -0.01121 D80 3.11184 0.00000 0.00001 0.00000 0.00000 3.11185 D81 -3.13623 0.00000 0.00000 0.00001 0.00001 -3.13623 D82 -0.00114 0.00000 -0.00001 0.00001 0.00000 -0.00114 D83 0.00754 0.00000 0.00000 0.00000 0.00000 0.00753 D84 -3.14056 0.00000 -0.00001 0.00000 -0.00001 -3.14057 D85 0.00729 0.00000 -0.00001 0.00000 -0.00001 0.00728 D86 3.13921 0.00000 0.00000 0.00001 0.00000 3.13921 D87 -3.11602 0.00000 -0.00001 0.00000 0.00000 -3.11602 D88 0.01590 0.00000 0.00000 0.00001 0.00001 0.01591 D89 3.13796 0.00000 0.00001 0.00001 0.00002 3.13798 D90 0.00040 0.00000 0.00000 0.00000 0.00000 0.00040 D91 0.00602 0.00000 0.00000 0.00000 0.00001 0.00603 D92 -3.13154 0.00000 0.00000 -0.00001 -0.00001 -3.13155 D93 -3.14158 0.00000 0.00000 -0.00001 -0.00001 -3.14159 D94 0.00318 0.00000 0.00000 -0.00001 -0.00001 0.00317 D95 -0.00402 0.00000 0.00000 0.00000 0.00000 -0.00401 D96 3.14074 0.00000 0.00000 0.00000 0.00001 3.14075 D97 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 D98 -3.13508 0.00000 0.00001 0.00000 0.00001 -3.13507 D99 3.13841 0.00000 0.00000 0.00000 -0.00001 3.13841 D100 0.00334 0.00000 0.00000 0.00000 0.00000 0.00335 D101 -3.10963 0.00000 -0.00002 0.00000 -0.00002 -3.10965 D102 0.02721 0.00000 -0.00001 0.00000 -0.00001 0.02720 D103 0.00177 0.00000 -0.00001 0.00000 -0.00001 0.00176 D104 3.13861 0.00000 0.00000 0.00000 0.00000 3.13860 D105 -0.02214 0.00000 0.00000 0.00001 0.00000 -0.02214 D106 3.10869 0.00000 0.00003 0.00000 0.00003 3.10872 D107 -3.13278 0.00000 -0.00002 0.00001 -0.00001 -3.13279 D108 -0.00195 0.00000 0.00002 0.00001 0.00003 -0.00193 D109 3.13916 0.00000 0.00001 -0.00002 0.00000 3.13915 D110 -0.00043 0.00000 0.00000 0.00000 -0.00001 -0.00043 D111 0.00235 0.00000 0.00000 -0.00002 -0.00002 0.00234 D112 -3.13723 0.00000 -0.00001 0.00000 -0.00002 -3.13725 D113 -3.14042 0.00000 -0.00001 0.00002 0.00001 -3.14041 D114 0.00062 0.00000 0.00000 0.00002 0.00002 0.00064 D115 -0.00084 0.00000 0.00001 0.00000 0.00001 -0.00083 D116 3.14020 0.00000 0.00001 0.00000 0.00002 3.14022 D117 0.00069 0.00000 0.00000 0.00000 0.00000 0.00069 D118 3.14115 0.00000 0.00001 0.00000 0.00001 3.14116 D119 -3.14034 0.00000 -0.00001 0.00000 -0.00001 -3.14035 D120 0.00012 0.00000 0.00000 0.00000 0.00000 0.00012 D121 3.13174 0.00000 0.00002 -0.00001 0.00001 3.13175 D122 0.00073 0.00000 -0.00001 -0.00001 -0.00002 0.00071 D123 -0.00874 0.00000 0.00001 -0.00001 0.00000 -0.00874 D124 -3.13976 0.00000 -0.00002 -0.00001 -0.00003 -3.13978 Item Value Threshold Converged? Maximum Force 0.000004 0.000002 NO RMS Force 0.000001 0.000001 YES Maximum Displacement 0.000248 0.000006 NO RMS Displacement 0.000054 0.000004 NO Predicted change in Energy=-3.965753D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992913 7.927644 6.677230 2 9 0 -2.007030 10.812334 2.835669 3 9 0 2.412039 9.469517 -0.000105 4 8 0 1.072975 8.393416 4.471196 5 7 0 1.117268 11.169673 5.084428 6 7 0 2.151785 10.906508 5.914722 7 7 0 2.699676 12.550816 4.462362 8 7 0 -0.511387 7.358187 6.486224 9 7 0 3.789804 4.281948 11.978621 10 6 0 3.071540 11.759273 5.503157 11 6 0 1.464084 12.145295 4.227286 12 6 0 -0.104874 10.396129 5.145316 13 6 0 -0.064489 9.169015 4.193430 14 6 0 -1.365206 8.319447 4.372159 15 6 0 -1.373776 7.104250 3.433522 16 6 0 -1.499390 7.859302 5.800354 17 6 0 -2.209275 7.235610 8.040521 18 6 0 -0.890955 7.007079 7.765320 19 6 0 2.997860 4.744288 11.268455 20 6 0 0.109683 6.428972 8.681393 21 6 0 -0.108392 6.398476 10.064218 22 6 0 0.832833 5.843647 10.916365 23 6 0 2.017519 5.316203 10.389636 24 6 0 2.251284 5.348927 9.010547 25 6 0 1.300599 5.902581 8.167341 26 6 0 0.062450 9.652387 2.751355 27 6 0 1.187977 9.325480 1.997131 28 6 0 1.313250 9.799718 0.701568 29 6 0 0.352925 10.600300 0.105813 30 6 0 -0.775619 10.932593 0.846872 31 6 0 -0.899278 10.457748 2.141299 32 1 0 4.042622 11.816584 5.974243 33 1 0 0.794610 12.524706 3.468814 34 1 0 0.904682 7.946503 5.320400 35 1 0 -2.219804 8.957043 4.135849 36 1 0 -2.757794 7.021972 8.945731 37 1 0 -1.011567 6.825608 10.485824 38 1 0 0.658246 5.825508 11.985920 39 1 0 3.170000 4.940425 8.605452 40 1 0 1.475413 5.924233 7.098185 41 1 0 1.961295 8.705463 2.430132 42 1 0 0.485426 10.953846 -0.909414 43 1 0 -1.558952 11.555862 0.432565 44 1 0 -0.946197 11.045165 4.900715 45 1 0 -0.210271 10.061427 6.177621 46 1 0 -0.494601 6.482332 3.614644 47 1 0 -2.270384 6.502893 3.599923 48 1 0 -1.365053 7.426671 2.389951 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.904181 0.000000 3 F 8.727983 5.419682 0.000000 4 O 4.649191 4.244119 4.789950 0.000000 5 N 5.471870 3.865986 5.515382 2.843522 0.000000 6 N 5.993577 5.175441 6.092443 3.092448 1.352357 7 N 7.660609 5.274612 5.430539 4.464326 2.190556 8 N 2.553182 5.243532 7.421361 2.764460 4.375497 9 N 9.348855 12.642895 13.126271 8.980354 10.105103 10 C 7.268935 5.814126 5.996984 4.048234 2.083781 11 C 6.607241 3.970141 5.092076 3.780087 1.344177 12 C 4.096455 3.020910 5.802484 2.419220 1.447657 13 C 4.035583 2.884004 4.879470 1.404469 2.488586 14 C 2.848910 2.997870 5.891260 2.441313 3.846271 15 C 3.717691 3.808979 5.631756 2.953863 5.045637 16 C 1.733261 4.215146 7.178955 2.944317 4.279954 17 C 1.718011 6.318571 9.539316 4.985355 5.939801 18 C 2.539607 6.326693 8.790632 4.078015 5.342970 19 C 8.191610 11.531782 12.233210 7.951355 9.113967 20 C 3.986074 7.607024 9.482308 4.744758 6.035530 21 C 4.704307 8.679798 10.820096 6.054528 7.004633 22 C 6.078621 9.902036 11.610777 6.935358 7.903097 23 C 6.760622 10.171866 11.196088 6.737161 7.951025 24 C 6.292515 9.279610 9.909438 5.591335 7.112066 25 C 4.975495 7.966982 8.981398 4.462909 6.105753 26 C 5.265214 2.373886 3.622782 2.358818 2.976244 27 C 6.429394 3.622424 2.346919 2.646312 3.596867 28 C 7.599752 4.074806 1.344885 4.030572 4.596156 29 C 7.843547 3.614756 2.351561 4.944226 5.069025 30 C 6.923813 2.342254 3.608202 4.795878 4.647161 31 C 5.599947 1.354620 4.065346 3.685061 3.638036 32 H 8.069497 6.888937 6.622716 4.774519 3.125373 33 H 6.765519 3.343992 4.897311 4.260260 2.133174 34 H 4.127056 4.781730 5.735806 0.974269 3.238780 35 H 2.848856 2.275487 6.230788 3.357458 4.114800 36 H 2.453899 7.229339 10.618175 6.047902 6.865071 37 H 4.432336 8.683882 11.343106 6.555844 7.251063 38 H 6.777324 10.756357 12.649877 7.952184 8.740789 39 H 7.114985 9.724781 9.754117 5.780375 7.444116 40 H 4.914956 7.361385 7.989496 3.627657 5.630109 41 H 6.571683 4.511205 2.587084 2.247760 3.718870 42 H 8.877720 4.500891 2.596519 5.987652 6.030916 43 H 7.363155 2.555096 4.506530 5.765297 5.380625 44 H 4.130858 2.333237 6.146418 3.360553 2.075365 45 H 3.541996 3.867926 6.737297 2.709404 2.045884 46 H 4.208315 4.652221 5.517087 2.615955 5.170063 47 H 3.467244 4.384600 6.609550 3.938432 5.954728 48 H 4.613206 3.474697 4.914470 3.348157 5.237575 6 7 8 9 10 6 N 0.000000 7 N 2.261257 0.000000 8 N 4.473218 6.431978 0.000000 9 N 9.129007 11.227498 7.624298 0.000000 10 C 1.320054 1.359440 5.759631 9.917557 0.000000 11 C 2.203400 1.321513 5.649928 11.283811 2.088247 12 C 2.438234 3.602028 3.345501 9.962217 3.475029 13 C 3.300546 4.376015 2.955626 9.967357 4.273114 14 C 4.630510 5.868210 2.474328 10.036623 5.726804 15 C 5.748313 6.878706 3.182324 10.375291 6.761173 16 C 4.757061 6.436823 1.302952 8.885045 6.015938 17 C 6.083861 8.071706 2.305144 7.760264 7.401943 18 C 5.280959 7.384794 1.379651 6.862052 6.588027 19 C 8.206781 10.361163 6.482054 1.159857 9.080425 20 C 5.645615 7.873072 2.463317 5.387459 6.876474 21 C 6.530626 8.781647 3.726324 4.831207 7.723561 22 C 7.237999 9.493438 4.871027 3.508700 8.325219 23 C 7.162010 9.377502 5.079536 2.595294 8.154863 24 C 6.362447 8.529610 4.247550 3.509267 7.353036 25 C 5.553206 7.738431 2.868490 4.832023 6.673451 26 C 3.993124 4.275909 4.420621 11.308281 4.589772 27 C 4.333140 4.331904 5.187488 11.482023 4.665124 28 C 5.394915 4.861511 6.538549 12.796524 5.476012 29 C 6.088767 5.318954 7.208881 13.881544 6.153488 30 C 5.852648 5.269543 6.681953 13.747364 6.096312 31 C 4.873305 4.766627 5.351272 12.526009 5.363157 32 H 2.099296 2.151368 6.393623 9.637801 1.080836 33 H 3.231557 2.148743 6.123995 12.220109 3.147833 34 H 3.266514 5.015768 1.926269 8.129256 4.389293 35 H 5.106427 6.101073 3.316518 10.930735 6.141689 36 H 6.955617 8.969543 3.347919 7.718627 8.262838 37 H 6.896050 9.101287 4.065787 5.634875 8.114172 38 H 8.056467 10.295685 5.827847 3.491316 9.113713 39 H 6.623514 8.677814 4.887669 3.492280 7.492038 40 H 5.165378 7.235882 2.525489 5.645543 6.256152 41 H 4.125924 4.411564 4.937731 10.681038 4.472346 42 H 7.024802 6.025711 8.283590 14.884038 6.961162 43 H 6.651713 5.946857 7.440743 14.657095 6.869770 44 H 3.262657 3.968819 4.036918 10.875089 4.124936 45 H 2.522417 4.196065 2.737410 9.113428 3.756044 46 H 5.645091 6.910031 3.002228 9.651628 6.643038 47 H 6.656253 7.875447 3.486593 10.576439 7.732269 48 H 6.074655 6.861033 4.184840 11.331568 6.938794 11 12 13 14 15 11 C 0.000000 12 C 2.522696 0.000000 13 C 3.346031 1.553553 0.000000 14 C 4.760566 2.549278 1.563834 0.000000 15 C 5.839147 3.921328 2.560263 1.535518 0.000000 16 C 5.443019 2.968036 2.521209 1.506479 2.487524 17 C 7.220757 4.774892 4.810226 3.917146 4.683989 18 C 6.668220 4.355226 4.256221 3.668891 4.359706 19 C 10.329833 8.891743 8.888880 8.909378 9.277220 20 C 7.372233 5.318665 5.261177 4.931398 5.495161 21 C 8.340767 6.338520 6.491839 6.137528 6.787153 22 C 9.211570 7.410087 7.553881 7.334002 7.902606 23 C 9.215061 7.603492 7.587614 7.528103 7.942639 24 C 8.348047 6.779803 6.569665 6.589205 6.879348 25 C 7.383918 5.594636 5.322126 5.229834 5.568243 26 C 3.218313 2.512409 1.526218 2.538097 3.003514 27 C 3.605716 3.567748 2.533156 3.629270 3.682344 28 C 4.237354 4.702519 3.806448 4.778972 4.685000 29 C 4.539628 5.064371 4.351025 5.133807 5.126158 30 C 4.232507 4.383414 3.849073 4.427617 4.658836 31 C 3.575561 3.107892 2.562995 3.125085 3.625043 32 H 3.131895 4.461674 5.200892 6.636358 7.615689 33 H 1.080476 2.854922 3.538896 4.813008 5.838192 34 H 4.374664 2.655282 1.924549 2.488100 3.075885 35 H 4.872816 2.750076 2.166479 1.092112 2.154500 36 H 8.144718 5.732894 5.869247 4.953817 5.683901 37 H 8.578882 6.487814 6.781058 6.303453 7.067093 38 H 10.039197 8.262371 8.510246 8.263379 8.883006 39 H 8.601666 7.243069 6.914394 7.064465 7.216433 40 H 6.851555 5.129216 4.619255 4.608404 4.789580 41 H 3.912726 3.807838 2.725417 3.871187 3.833193 42 H 5.363116 6.108950 5.433879 6.185460 6.094022 43 H 4.887339 5.066492 4.698357 5.102188 5.371860 44 H 2.733724 1.090367 2.190342 2.807932 4.226853 45 H 3.309045 1.090315 2.180520 2.761896 4.198657 46 H 6.023365 4.220503 2.781772 2.169510 1.092033 47 H 6.795332 4.715396 3.510902 2.171535 1.092349 48 H 5.800451 4.242378 2.824848 2.173982 1.092278 16 17 18 19 20 16 C 0.000000 17 C 2.431312 0.000000 18 C 2.226560 1.365990 0.000000 19 C 7.734902 6.613661 5.702199 0.000000 20 C 3.596574 2.537508 1.474678 4.227603 0.000000 21 C 4.716930 3.034774 2.503545 3.719587 1.400247 22 C 5.972913 4.411628 3.775461 2.453549 2.420878 23 C 6.316447 5.202716 4.266769 1.435437 2.792165 24 C 5.538490 4.939343 3.764801 2.453796 2.421011 25 C 4.155878 3.756629 2.486855 3.720114 1.399863 26 C 3.866638 6.243142 5.748607 10.259000 6.749665 27 C 4.882225 7.240955 6.555070 10.498593 7.364226 28 C 6.137897 8.534815 7.909105 11.834458 8.745748 29 C 6.585737 8.991418 8.551404 12.879951 9.539376 30 C 5.874176 8.214112 7.955368 12.694238 9.079982 31 C 4.527774 6.848291 6.598242 11.451476 7.747378 32 H 6.812064 8.021287 7.118951 8.895930 7.198821 33 H 5.697764 7.609098 7.193421 11.234929 8.049725 34 H 2.453064 4.195374 3.175605 7.072125 3.772426 35 H 2.120049 4.267307 4.329117 9.790066 5.699089 36 H 3.489714 1.079778 2.208774 6.611388 2.940060 37 H 4.822875 2.753564 2.729216 4.584748 2.161133 38 H 6.859514 5.077129 4.648612 2.675367 3.403673 39 H 6.179937 5.875681 4.633383 2.675759 3.403980 40 H 3.778665 4.023013 2.686508 4.593612 2.150936 41 H 4.904153 7.143569 6.283635 9.740705 6.905732 42 H 7.650927 10.059226 9.629247 13.898613 10.611279 43 H 6.517765 8.773169 8.654879 13.585971 9.854567 44 H 3.356352 5.095729 4.951277 9.787990 6.059508 45 H 2.579441 3.930860 3.509011 8.029986 4.423344 46 H 2.771817 4.805821 4.202448 8.590629 5.102935 47 H 2.697438 4.501058 4.416737 9.468552 5.611731 48 H 3.440358 5.716481 5.412524 10.249782 6.538539 21 22 23 24 25 21 C 0.000000 22 C 1.385602 0.000000 23 C 2.407635 1.399687 0.000000 24 C 2.789237 2.426705 1.399144 0.000000 25 C 2.414396 2.789160 2.407573 1.386121 0.000000 26 C 8.005941 9.042532 8.998229 7.904951 6.702758 27 C 8.679045 9.581337 9.337911 8.132133 7.056940 28 C 10.062243 10.964642 10.698437 9.472517 8.421734 29 C 10.818409 11.820494 11.681163 10.510707 9.378426 30 C 10.293827 11.396455 11.419711 10.343358 9.121456 31 C 8.937328 10.064389 10.147820 9.122097 7.867794 32 H 7.957054 8.390666 8.114905 7.366045 6.877775 33 H 9.046849 10.005200 10.067562 9.182838 8.135399 34 H 5.091809 5.978461 5.818423 4.709344 3.526960 35 H 6.793371 8.061465 8.385730 7.534707 6.162459 36 H 2.942634 4.261977 5.272393 5.281491 4.281294 37 H 1.084398 2.133406 3.385693 3.873400 3.401978 38 H 2.146849 1.083862 2.157577 3.408481 3.872996 39 H 3.873211 3.408589 2.157019 1.083981 2.147638 40 H 3.395687 3.872712 3.390756 2.142447 1.083569 41 H 8.239239 9.026603 8.651239 7.392718 6.419364 42 H 11.896412 12.887353 12.720018 11.529917 10.419562 43 H 11.021411 12.176210 12.282823 11.252809 9.998168 44 H 6.996813 8.149158 8.469525 7.717624 6.493466 45 H 5.341650 6.429107 6.724676 6.024315 4.851568 46 H 6.461671 7.448834 7.319229 6.159566 4.928073 47 H 6.817054 7.974640 8.117546 7.145066 5.828688 48 H 7.844154 8.946307 8.938167 7.824781 6.542689 26 27 28 29 30 26 C 0.000000 27 C 1.393748 0.000000 28 C 2.405792 1.385308 0.000000 29 C 2.825209 2.428901 1.384947 0.000000 30 C 2.443019 2.785968 2.380734 1.390395 0.000000 31 C 1.394882 2.378960 2.720498 2.394063 1.384309 32 H 5.559903 5.492906 6.270433 7.037875 7.091320 33 H 3.049758 3.543394 3.918188 3.899769 3.446015 34 H 3.196777 3.609147 4.993490 5.876987 5.634944 35 H 2.758443 4.040152 4.998685 5.055730 4.099492 36 H 7.296791 8.316147 9.604973 10.031209 9.209425 37 H 8.304589 9.118402 10.487220 11.129005 10.480095 38 H 10.013848 10.597467 11.981651 12.807372 12.337612 39 H 8.132030 8.174780 9.462116 10.593109 10.567382 40 H 5.898350 6.137740 7.480802 8.486392 8.320441 41 H 2.146034 1.081634 2.145994 3.402899 3.867495 42 H 3.908188 3.404873 2.147689 1.083161 2.162227 43 H 3.410124 3.868861 3.377269 2.162207 1.083386 44 H 2.752625 3.992845 4.928395 4.987655 4.058992 45 H 3.461357 4.469140 5.690059 6.121636 5.430970 46 H 3.332390 3.678438 4.770680 5.476116 5.248272 47 H 4.010174 4.743015 5.666740 5.989932 5.425482 48 H 2.668743 3.205892 3.956677 4.270908 3.875567 31 32 33 34 35 31 C 0.000000 32 H 6.400021 0.000000 33 H 2.983935 4.162715 0.000000 34 H 4.434783 5.025107 4.939679 0.000000 35 H 2.823851 7.125632 4.718034 3.490954 0.000000 36 H 7.845950 8.835367 8.537932 5.235601 5.212380 37 H 9.101437 8.414810 9.218483 5.622280 6.806250 38 H 10.990909 9.137135 10.836925 6.999179 8.928230 39 H 9.422588 7.413926 9.463026 4.995973 8.072209 40 H 7.124791 6.524845 7.563206 2.752423 5.623878 41 H 3.367018 5.154776 4.126334 3.169557 4.522648 42 H 3.386794 7.796326 4.661768 6.930401 6.063016 43 H 2.135602 7.883895 3.961908 6.556515 4.572187 44 H 2.821637 5.160994 2.696255 3.633674 2.562683 45 H 4.113842 4.605326 3.796731 2.539853 3.070297 46 H 4.258925 7.389746 6.180099 2.647903 3.061401 47 H 4.432651 8.586428 6.758226 3.889100 2.512495 48 H 3.076720 7.833354 5.640750 3.742920 2.474025 36 37 38 39 40 36 H 0.000000 37 H 2.336612 0.000000 38 H 4.726902 2.457389 0.000000 39 H 6.291850 4.957340 4.303468 0.000000 40 H 4.747473 4.298098 4.956557 2.472116 0.000000 41 H 8.219305 8.790104 10.065046 7.332875 5.455460 42 H 11.095134 12.212076 13.878737 11.571554 9.507825 43 H 9.719433 11.123981 13.085600 11.529227 9.238675 44 H 5.985827 7.000169 8.945344 8.242330 6.075937 45 H 4.836383 5.447312 7.241109 6.598883 4.561288 46 H 5.816678 6.899145 8.475773 6.380827 4.040729 47 H 5.393021 7.007454 8.908460 7.556085 5.157876 48 H 6.714296 8.125847 9.936804 8.085826 5.700266 41 42 43 44 45 41 H 0.000000 42 H 4.287888 0.000000 43 H 4.950473 2.518495 0.000000 44 H 4.475655 5.984604 4.538793 0.000000 45 H 4.538503 7.176802 6.087524 1.771952 0.000000 46 H 3.518068 6.435992 6.082695 4.762075 4.411306 47 H 4.911907 6.909384 6.005896 4.906910 4.853016 48 H 3.563918 5.172141 4.573749 4.424124 4.756250 46 47 48 46 H 0.000000 47 H 1.775963 0.000000 48 H 1.774636 1.771164 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2319128 0.0729734 0.0655468 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.4782134113 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4357571690 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-13308.chk" B after Tr= 0.000042 0.000013 -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= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 6.44D-15 for 919. Iteration 1 A*A^-1 deviation from orthogonality is 2.97D-15 for 3003 2532. Iteration 1 A^-1*A deviation from unit magnitude is 6.88D-15 for 3651. Iteration 1 A^-1*A deviation from orthogonality is 2.19D-15 for 3127 1507. Error on total polarization charges = 0.01037 SCF Done: E(RwB97XD) = -1794.99735037 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 -0.000001608 0.000002427 0.000000665 2 9 0.000000831 0.000001569 0.000000633 3 9 -0.000002197 -0.000001283 -0.000000536 4 8 0.000001056 -0.000001547 0.000000071 5 7 0.000002255 -0.000000909 0.000003444 6 7 0.000002486 -0.000001583 -0.000001311 7 7 0.000004161 -0.000000034 -0.000001331 8 7 -0.000001023 -0.000000365 0.000000875 9 7 0.000002445 -0.000004769 0.000000105 10 6 -0.000001519 -0.000001406 -0.000001342 11 6 0.000003209 -0.000001623 0.000001170 12 6 -0.000000130 0.000000585 0.000000052 13 6 0.000000330 0.000000529 -0.000000076 14 6 -0.000000804 0.000000692 0.000000041 15 6 -0.000001624 0.000001371 0.000000939 16 6 0.000000232 -0.000000285 0.000001774 17 6 -0.000001035 0.000001658 0.000000530 18 6 0.000003589 0.000001224 -0.000001054 19 6 -0.000002412 -0.000000622 -0.000003218 20 6 0.000000580 -0.000001321 -0.000001343 21 6 0.000000745 -0.000000407 -0.000000093 22 6 -0.000001185 -0.000000475 0.000000664 23 6 0.000000292 -0.000002493 -0.000003100 24 6 -0.000000651 -0.000001416 -0.000001505 25 6 -0.000001431 -0.000000310 -0.000000114 26 6 -0.000000330 0.000000800 -0.000000095 27 6 -0.000000700 -0.000000322 -0.000000464 28 6 0.000000361 0.000000544 0.000000342 29 6 -0.000001495 0.000001055 -0.000000424 30 6 0.000000067 0.000001227 0.000000008 31 6 -0.000001730 0.000001916 0.000002362 32 1 0.000002977 -0.000002130 -0.000000877 33 1 0.000001491 0.000000530 -0.000000342 34 1 -0.000001291 0.000000865 -0.000001014 35 1 -0.000000305 0.000001856 0.000001185 36 1 0.000000053 0.000001399 0.000001549 37 1 0.000001186 -0.000000142 0.000000729 38 1 0.000001058 -0.000001071 -0.000000453 39 1 -0.000000931 -0.000002251 -0.000001642 40 1 -0.000000827 -0.000001108 -0.000000320 41 1 -0.000000840 -0.000000782 -0.000000240 42 1 -0.000001059 0.000000941 0.000000435 43 1 -0.000000124 0.000002041 0.000001341 44 1 0.000000378 0.000001062 0.000000610 45 1 0.000001734 0.000000146 -0.000000175 46 1 -0.000002420 0.000000861 -0.000000286 47 1 -0.000001874 0.000002091 0.000000734 48 1 -0.000001972 0.000001265 0.000001097 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004769 RMS 0.000001437 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000003667 RMS 0.000000567 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= -1.94D-10 DEPred=-3.97D-10 R= 4.88D-01 Trust test= 4.88D-01 RLast= 1.87D-04 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 ITU= 0 -1 0 -1 0 0 -1 0 -1 0 0 0 -1 0 0 -1 -1 -1 0 0 ITU= -1 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 0 -1 0 0 ITU= -1 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 ITU= -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 0 -1 -1 0 0 Eigenvalues --- 0.00000 0.00234 0.00322 0.00399 0.00530 Eigenvalues --- 0.00668 0.00820 0.01066 0.01165 0.01286 Eigenvalues --- 0.01569 0.01637 0.01691 0.01776 0.01873 Eigenvalues --- 0.01908 0.01944 0.01992 0.02072 0.02176 Eigenvalues --- 0.02195 0.02223 0.02256 0.02315 0.02356 Eigenvalues --- 0.02422 0.02484 0.02657 0.02926 0.02987 Eigenvalues --- 0.03019 0.03425 0.03865 0.04078 0.04385 Eigenvalues --- 0.04545 0.04640 0.04900 0.05109 0.05199 Eigenvalues --- 0.05337 0.05597 0.06197 0.06673 0.06942 Eigenvalues --- 0.07407 0.08143 0.08429 0.08776 0.09844 Eigenvalues --- 0.10592 0.12331 0.12424 0.12615 0.13005 Eigenvalues --- 0.13574 0.14077 0.14537 0.14776 0.15138 Eigenvalues --- 0.15338 0.15620 0.15710 0.16022 0.16304 Eigenvalues --- 0.16739 0.17663 0.18185 0.18534 0.19414 Eigenvalues --- 0.19938 0.20429 0.20894 0.21360 0.21547 Eigenvalues --- 0.21785 0.22001 0.22108 0.22646 0.22858 Eigenvalues --- 0.23106 0.24148 0.24925 0.25444 0.26547 Eigenvalues --- 0.27169 0.27499 0.28000 0.28486 0.29073 Eigenvalues --- 0.30237 0.30709 0.32023 0.32312 0.32783 Eigenvalues --- 0.33166 0.33719 0.34046 0.34184 0.34392 Eigenvalues --- 0.34949 0.35107 0.35274 0.35435 0.35459 Eigenvalues --- 0.35610 0.35659 0.35775 0.36077 0.36234 Eigenvalues --- 0.36595 0.37036 0.37377 0.37939 0.38562 Eigenvalues --- 0.39110 0.40291 0.41656 0.41864 0.43073 Eigenvalues --- 0.43935 0.44414 0.45471 0.45936 0.46040 Eigenvalues --- 0.47548 0.47928 0.48312 0.49891 0.50224 Eigenvalues --- 0.50607 0.51626 0.52041 0.53097 0.56410 Eigenvalues --- 0.60984 0.64301 1.21789 Eigenvalue 1 is 9.10D-08 Eigenvector: D12 D56 D54 D55 D13 1 0.22631 0.22603 0.21789 0.20999 0.20266 D62 D60 D9 D61 D59 1 0.19636 0.18822 -0.18160 0.18032 0.17944 En-DIIS/RFO-DIIS IScMMF= 0 using points: 266 265 264 263 262 RFO step: Lambda=-1.79733201D-10. DidBck=T Rises=F RFO-DIIS coefs: 0.17404 0.10807 0.04779 0.52978 0.14032 Iteration 1 RMS(Cart)= 0.00003276 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27539 0.00000 0.00000 0.00000 0.00000 3.27539 R2 3.24657 0.00000 0.00000 0.00000 0.00000 3.24657 R3 2.55986 0.00000 0.00000 0.00000 0.00000 2.55986 R4 2.54146 0.00000 0.00000 0.00000 0.00000 2.54146 R5 2.65406 0.00000 0.00000 0.00000 0.00000 2.65406 R6 1.84110 0.00000 0.00000 0.00000 0.00000 1.84110 R7 2.55559 0.00000 0.00000 0.00000 0.00000 2.55558 R8 2.54013 0.00000 0.00000 0.00000 0.00000 2.54013 R9 2.73568 0.00000 0.00000 0.00000 0.00000 2.73568 R10 2.49454 0.00000 0.00000 0.00000 0.00000 2.49454 R11 2.56897 0.00000 0.00000 0.00000 0.00000 2.56897 R12 2.49730 0.00000 0.00000 0.00000 0.00000 2.49730 R13 2.46222 0.00000 0.00000 0.00000 0.00000 2.46222 R14 2.60716 0.00000 0.00000 0.00000 0.00000 2.60716 R15 2.19181 0.00000 0.00000 0.00000 0.00000 2.19182 R16 2.04248 0.00000 0.00000 0.00000 0.00000 2.04249 R17 2.04180 0.00000 0.00000 0.00000 0.00000 2.04181 R18 2.93579 0.00000 0.00000 0.00000 0.00000 2.93579 R19 2.06050 0.00000 0.00000 0.00000 0.00000 2.06050 R20 2.06040 0.00000 0.00000 0.00000 0.00000 2.06040 R21 2.95522 0.00000 0.00001 0.00000 0.00001 2.95522 R22 2.88413 0.00000 0.00000 0.00000 0.00000 2.88413 R23 2.90171 0.00000 0.00000 0.00000 0.00000 2.90171 R24 2.84683 0.00000 0.00000 0.00000 0.00000 2.84683 R25 2.06379 0.00000 0.00000 0.00000 0.00000 2.06379 R26 2.06364 0.00000 0.00000 0.00000 0.00000 2.06364 R27 2.06424 0.00000 0.00000 0.00000 0.00000 2.06424 R28 2.06411 0.00000 0.00000 0.00000 0.00000 2.06410 R29 2.58135 0.00000 0.00000 0.00000 0.00001 2.58135 R30 2.04048 0.00000 0.00000 0.00000 0.00000 2.04049 R31 2.78674 0.00000 0.00000 0.00000 0.00000 2.78674 R32 2.71258 0.00000 0.00000 0.00000 0.00000 2.71258 R33 2.64608 0.00000 0.00000 0.00000 0.00000 2.64609 R34 2.64536 0.00000 0.00000 0.00000 0.00000 2.64535 R35 2.61841 0.00000 0.00000 0.00000 0.00000 2.61841 R36 2.04922 0.00000 0.00000 0.00000 0.00000 2.04922 R37 2.64502 0.00000 0.00000 0.00000 0.00000 2.64503 R38 2.04820 0.00000 0.00000 0.00000 0.00000 2.04820 R39 2.64400 0.00000 0.00000 0.00000 0.00000 2.64400 R40 2.61939 0.00000 0.00000 0.00000 0.00000 2.61939 R41 2.04843 0.00000 0.00000 0.00000 0.00000 2.04843 R42 2.04765 0.00000 0.00000 0.00000 0.00000 2.04765 R43 2.63380 0.00000 0.00000 0.00000 0.00000 2.63380 R44 2.63594 0.00000 0.00000 0.00000 0.00000 2.63595 R45 2.61785 0.00000 0.00000 0.00000 0.00000 2.61785 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61717 0.00000 0.00000 0.00000 0.00000 2.61717 R48 2.62747 0.00000 0.00000 0.00000 0.00000 2.62747 R49 2.04688 0.00000 0.00000 0.00000 0.00000 2.04688 R50 2.61596 0.00000 0.00000 0.00000 0.00000 2.61597 R51 2.04730 0.00000 0.00000 0.00000 0.00000 2.04730 A1 1.56333 0.00000 0.00000 0.00000 0.00000 1.56332 A2 1.86064 0.00000 -0.00001 0.00000 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0.00001 0.00000 0.00001 -3.13978 Item Value Threshold Converged? Maximum Force 0.000004 0.000002 NO RMS Force 0.000001 0.000001 YES Maximum Displacement 0.000160 0.000006 NO RMS Displacement 0.000033 0.000004 NO Predicted change in Energy=-2.337849D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992913 7.927663 6.677235 2 9 0 -2.007023 10.812351 2.835661 3 9 0 2.412012 9.469439 -0.000125 4 8 0 1.072976 8.393425 4.471201 5 7 0 1.117267 11.169678 5.084443 6 7 0 2.151764 10.906527 5.914766 7 7 0 2.699695 12.550809 4.462387 8 7 0 -0.511389 7.358191 6.486223 9 7 0 3.789815 4.281935 11.978599 10 6 0 3.071527 11.759287 5.503209 11 6 0 1.464108 12.145280 4.227287 12 6 0 -0.104882 10.396138 5.145310 13 6 0 -0.064490 9.169022 4.193426 14 6 0 -1.365209 8.319450 4.372159 15 6 0 -1.373787 7.104253 3.433525 16 6 0 -1.499392 7.859305 5.800354 17 6 0 -2.209271 7.235635 8.040527 18 6 0 -0.890950 7.007097 7.765323 19 6 0 2.997870 4.744281 11.268436 20 6 0 0.109687 6.428981 8.681391 21 6 0 -0.108403 6.398437 10.064214 22 6 0 0.832823 5.843605 10.916355 23 6 0 2.017527 5.316199 10.389621 24 6 0 2.251306 5.348972 9.010536 25 6 0 1.300619 5.902633 8.167339 26 6 0 0.062448 9.652386 2.751350 27 6 0 1.187967 9.325455 1.997124 28 6 0 1.313241 9.799680 0.701557 29 6 0 0.352926 10.600275 0.105801 30 6 0 -0.775609 10.932591 0.846863 31 6 0 -0.899274 10.457755 2.141294 32 1 0 4.042597 11.816609 5.974319 33 1 0 0.794657 12.524678 3.468788 34 1 0 0.904674 7.946525 5.320409 35 1 0 -2.219806 8.957049 4.135852 36 1 0 -2.757789 7.022007 8.945741 37 1 0 -1.011591 6.825533 10.485828 38 1 0 0.658227 5.825430 11.985908 39 1 0 3.170036 4.940501 8.605439 40 1 0 1.475447 5.924317 7.098187 41 1 0 1.961277 8.705428 2.430128 42 1 0 0.485426 10.953813 -0.909429 43 1 0 -1.558934 11.555871 0.432557 44 1 0 -0.946201 11.045176 4.900699 45 1 0 -0.210288 10.061435 6.177613 46 1 0 -0.494612 6.482333 3.614639 47 1 0 -2.270393 6.502897 3.599936 48 1 0 -1.365075 7.426669 2.389953 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.904191 0.000000 3 F 8.727968 5.419683 0.000000 4 O 4.649191 4.244124 4.789946 0.000000 5 N 5.471858 3.865992 5.515433 2.843520 0.000000 6 N 5.993554 5.175449 6.092528 3.092466 1.352357 7 N 7.660601 5.274625 5.430619 4.464317 2.190560 8 N 2.553184 5.243543 7.421345 2.764460 4.375493 9 N 9.348861 12.642902 13.126248 8.980345 10.105093 10 C 7.268914 5.814135 5.997087 4.048243 2.083779 11 C 6.607237 3.970148 5.092118 3.780065 1.344178 12 C 4.096448 3.020903 5.802502 2.419221 1.447659 13 C 4.035584 2.884007 4.879466 1.404471 2.488591 14 C 2.848911 2.997884 5.891243 2.441317 3.846275 15 C 3.717691 3.808993 5.631725 2.953877 5.045648 16 C 1.733262 4.215161 7.178940 2.944319 4.279954 17 C 1.718011 6.318578 9.539299 4.985350 5.939779 18 C 2.539612 6.326701 8.790613 4.078008 5.342952 19 C 8.191614 11.531788 12.233185 7.951344 9.113954 20 C 3.986078 7.607033 9.482289 4.744751 6.035516 21 C 4.704313 8.679826 10.820096 6.054538 7.004651 22 C 6.078627 9.902059 11.610773 6.935364 7.903111 23 C 6.760626 10.171872 11.196063 6.737149 7.951012 24 C 6.292518 9.279600 9.909395 5.591308 7.112023 25 C 4.975498 7.966970 8.981357 4.462880 6.105704 26 C 5.265213 2.373887 3.622780 2.358821 2.976262 27 C 6.429387 3.622426 2.346918 2.646310 3.596900 28 C 7.599746 4.074808 1.344884 4.030571 4.596193 29 C 7.843547 3.614757 2.351562 4.944226 5.069054 30 C 6.923818 2.342254 3.608203 4.795879 4.647179 31 C 5.599950 1.354619 4.065348 3.685064 3.638048 32 H 8.069473 6.888949 6.622839 4.774536 3.125373 33 H 6.765527 3.343998 4.897313 4.260228 2.133177 34 H 4.127047 4.781727 5.735801 0.974268 3.238763 35 H 2.848852 2.275504 6.230778 3.357462 4.114804 36 H 2.453899 7.229346 10.618159 6.047897 6.865046 37 H 4.432348 8.683931 11.343126 6.555871 7.251110 38 H 6.777331 10.756391 12.649883 7.952197 8.740819 39 H 7.114988 9.724757 9.754057 5.780335 7.444052 40 H 4.914960 7.361358 7.989435 3.627607 5.630032 41 H 6.571669 4.511206 2.587085 2.247755 3.718906 42 H 8.877719 4.500891 2.596522 5.987652 6.030947 43 H 7.363164 2.555096 4.506531 5.765298 5.380636 44 H 4.130858 2.333224 6.146431 3.360554 2.075371 45 H 3.541978 3.867916 6.737311 2.709403 2.045880 46 H 4.208323 4.652230 5.517044 2.615971 5.170075 47 H 3.467241 4.384619 6.609518 3.938442 5.954733 48 H 4.613202 3.474709 4.914445 3.348179 5.237596 6 7 8 9 10 6 N 0.000000 7 N 2.261260 0.000000 8 N 4.473213 6.431971 0.000000 9 N 9.128992 11.227470 7.624296 0.000000 10 C 1.320054 1.359440 5.759622 9.917530 0.000000 11 C 2.203398 1.321514 5.649920 11.283791 2.088243 12 C 2.438240 3.602033 3.345507 9.962228 3.475031 13 C 3.300563 4.376019 2.955629 9.967356 4.273126 14 C 4.630519 5.868218 2.474328 10.036620 5.726812 15 C 5.748335 6.878720 3.182324 10.375286 6.761195 16 C 4.757058 6.436824 1.302951 8.885043 6.015934 17 C 6.083826 8.071685 2.305143 7.760270 7.401908 18 C 5.280931 7.384772 1.379648 6.862053 6.587996 19 C 8.206763 10.361133 6.482051 1.159859 9.080395 20 C 5.645592 7.873049 2.463316 5.387460 6.876445 21 C 6.530632 8.781660 3.726331 4.831206 7.723564 22 C 7.238002 9.493445 4.871031 3.508700 8.325217 23 C 7.161990 9.377474 5.079533 2.595296 8.154834 24 C 6.362399 8.529547 4.247541 3.509269 7.352976 25 C 5.553151 7.738367 2.868479 4.832025 6.673387 26 C 3.993158 4.275929 4.420622 11.308277 4.589805 27 C 4.333199 4.331945 5.187480 11.482010 4.665186 28 C 5.394978 4.861564 6.538541 12.796508 5.476083 29 C 6.088816 5.318999 7.208879 13.881533 6.153544 30 C 5.852678 5.269571 6.681956 13.747359 6.096346 31 C 4.873327 4.766647 5.351276 12.526008 5.363181 32 H 2.099296 2.151366 6.393616 9.637769 1.080837 33 H 3.231558 2.148742 6.123990 12.220093 3.147830 34 H 3.266513 5.015748 1.926264 8.129253 4.389285 35 H 5.106430 6.101084 3.316517 10.930733 6.141694 36 H 6.955575 8.969518 3.347919 7.718636 8.262795 37 H 6.896081 9.101333 4.065804 5.634870 8.114202 38 H 8.056486 10.295712 5.827854 3.491314 9.113729 39 H 6.623448 8.677723 4.887657 3.492283 7.491954 40 H 5.165298 7.235787 2.525472 5.645542 6.256061 41 H 4.125993 4.411608 4.937715 10.681018 4.472419 42 H 7.024853 6.025761 8.283587 14.884025 6.961223 43 H 6.651733 5.946878 7.440749 14.657092 6.869794 44 H 3.262659 3.968829 4.036930 10.875106 4.124938 45 H 2.522412 4.196067 2.737412 9.113445 3.756039 46 H 5.645120 6.910041 3.002234 9.651627 6.643063 47 H 6.656266 7.875458 3.486586 10.576426 7.732283 48 H 6.074692 6.861060 4.184841 11.331565 6.938831 11 12 13 14 15 11 C 0.000000 12 C 2.522696 0.000000 13 C 3.346024 1.553553 0.000000 14 C 4.760567 2.549278 1.563837 0.000000 15 C 5.839150 3.921331 2.560269 1.535517 0.000000 16 C 5.443020 2.968040 2.521214 1.506480 2.487521 17 C 7.220743 4.774883 4.810224 3.917144 4.683990 18 C 6.668203 4.355223 4.256219 3.668890 4.359707 19 C 10.329811 8.891750 8.888877 8.909374 9.277213 20 C 7.372216 5.318669 5.261177 4.931397 5.495160 21 C 8.340786 6.338552 6.491858 6.137536 6.787151 22 C 9.211583 7.410115 7.553896 7.334007 7.902601 23 C 9.215040 7.603498 7.587612 7.528098 7.942632 24 C 8.347992 6.779785 6.569646 6.589194 6.879344 25 C 7.383859 5.594611 5.322104 5.229822 5.568243 26 C 3.218317 2.512411 1.526217 2.538099 3.003518 27 C 3.605731 3.567757 2.533153 3.629262 3.682332 28 C 4.237379 4.702529 3.806446 4.778964 4.684987 29 C 4.539649 5.064376 4.351023 5.133805 5.126154 30 C 4.232519 4.383412 3.849072 4.427623 4.658842 31 C 3.575568 3.107887 2.562995 3.125092 3.625052 32 H 3.131892 4.461679 5.200910 6.636370 7.615717 33 H 1.080477 2.854922 3.538879 4.813007 5.838185 34 H 4.374634 2.655271 1.924543 2.488096 3.075896 35 H 4.872823 2.750070 2.166480 1.092112 2.154499 36 H 8.144701 5.732883 5.869244 4.953816 5.683903 37 H 8.578935 6.487871 6.781095 6.303474 7.067096 38 H 10.039230 8.262414 8.510270 8.263389 8.883002 39 H 8.601584 7.243035 6.914362 7.064447 7.216429 40 H 6.851465 5.129166 4.619214 4.608385 4.789585 41 H 3.912740 3.807850 2.725412 3.871171 3.833173 42 H 5.363140 6.108955 5.433877 6.185458 6.094016 43 H 4.887348 5.066487 4.698357 5.102197 5.371871 44 H 2.733735 1.090368 2.190343 2.807935 4.226855 45 H 3.309046 1.090314 2.180517 2.761887 4.198651 46 H 6.023362 4.220510 2.781779 2.169510 1.092032 47 H 6.795334 4.715394 3.510906 2.171532 1.092348 48 H 5.800463 4.242384 2.824859 2.173982 1.092277 16 17 18 19 20 16 C 0.000000 17 C 2.431309 0.000000 18 C 2.226558 1.365993 0.000000 19 C 7.734899 6.613665 5.702198 0.000000 20 C 3.596572 2.537512 1.474677 4.227602 0.000000 21 C 4.716936 3.034775 2.503547 3.719585 1.400249 22 C 5.972917 4.411629 3.775462 2.453549 2.420879 23 C 6.316444 5.202720 4.266768 1.435438 2.792165 24 C 5.538482 4.939349 3.764799 2.453797 2.421010 25 C 4.155868 3.756635 2.486852 3.720114 1.399861 26 C 3.866641 6.243139 5.748604 10.258993 6.749663 27 C 4.882218 7.240945 6.555059 10.498577 7.364215 28 C 6.137890 8.534805 7.909094 11.834440 8.745737 29 C 6.585737 8.991414 8.551399 12.879938 9.539371 30 C 5.874183 8.214114 7.955369 12.694231 9.079982 31 C 4.527782 6.848291 6.598243 11.451473 7.747379 32 H 6.812060 8.021246 7.118918 8.895895 7.198788 33 H 5.697769 7.609097 7.193413 11.234912 8.049716 34 H 2.453057 4.195362 3.175594 7.072119 3.772419 35 H 2.120049 4.267301 4.329114 9.790062 5.699087 36 H 3.489712 1.079779 2.208777 6.611397 2.940065 37 H 4.822893 2.753564 2.729224 4.584743 2.161136 38 H 6.859522 5.077131 4.648615 2.675365 3.403675 39 H 6.179925 5.875688 4.633381 2.675761 3.403980 40 H 3.778652 4.023022 2.686506 4.593609 2.150935 41 H 4.904138 7.143552 6.283616 9.740683 6.905714 42 H 7.650926 10.059222 9.629242 13.898599 10.611273 43 H 6.517775 8.773174 8.654883 13.585967 9.854571 44 H 3.356363 5.095730 4.951283 9.788005 6.059520 45 H 2.579436 3.930843 3.509003 8.029999 4.423348 46 H 2.771820 4.805830 4.202456 8.590627 5.102940 47 H 2.697429 4.501054 4.416733 9.468538 5.611722 48 H 3.440356 5.716480 5.412525 10.249778 6.538539 21 22 23 24 25 21 C 0.000000 22 C 1.385601 0.000000 23 C 2.407634 1.399689 0.000000 24 C 2.789237 2.426706 1.399143 0.000000 25 C 2.414395 2.789159 2.407571 1.386120 0.000000 26 C 8.005957 9.042544 8.998223 7.904928 6.702734 27 C 8.679052 9.581341 9.337895 8.132101 7.056908 28 C 10.062250 10.964645 10.698420 9.472482 8.421700 29 C 10.818422 11.820503 11.681151 10.510678 9.378398 30 C 10.293847 11.396469 11.419706 10.343335 9.121434 31 C 8.937349 10.064404 10.147818 9.122078 7.867775 32 H 7.957049 8.390658 8.114870 7.365980 6.877710 33 H 9.046878 10.005221 10.067547 9.182787 8.135346 34 H 5.091816 5.978466 5.818416 4.709325 3.526936 35 H 6.793379 8.061470 8.385726 7.534694 6.162446 36 H 2.942630 4.261977 5.272401 5.281504 4.281307 37 H 1.084398 2.133401 3.385690 3.873399 3.401978 38 H 2.146850 1.083862 2.157578 3.408482 3.872996 39 H 3.873211 3.408591 2.157019 1.083981 2.147638 40 H 3.395686 3.872711 3.390751 2.142443 1.083569 41 H 8.239238 9.026599 8.651217 7.392678 6.419323 42 H 11.896425 12.887361 12.720005 11.529887 10.419533 43 H 11.021433 12.176228 12.282821 11.252789 9.998150 44 H 6.996855 8.149195 8.469540 7.717613 6.493449 45 H 5.341686 6.429141 6.724688 6.024302 4.851544 46 H 6.461673 7.448833 7.319227 6.159569 4.928081 47 H 6.817038 7.974622 8.117532 7.145062 5.828689 48 H 7.844155 8.946305 8.938162 7.824779 6.542690 26 27 28 29 30 26 C 0.000000 27 C 1.393748 0.000000 28 C 2.405791 1.385308 0.000000 29 C 2.825208 2.428902 1.384949 0.000000 30 C 2.443018 2.785968 2.380735 1.390395 0.000000 31 C 1.394882 2.378963 2.720502 2.394065 1.384310 32 H 5.559943 5.492981 6.270519 7.037943 7.091361 33 H 3.049738 3.543376 3.918177 3.899760 3.446007 34 H 3.196774 3.609144 4.993486 5.876984 5.634940 35 H 2.758446 4.040149 4.998683 5.055734 4.099502 36 H 7.296788 8.316138 9.604964 10.031206 9.209426 37 H 8.304625 9.118429 10.487247 11.129040 10.480136 38 H 10.013870 10.597481 11.981665 12.807392 12.337637 39 H 8.131993 8.174732 9.462065 10.593063 10.567344 40 H 5.898309 6.137688 7.480750 8.486347 8.320403 41 H 2.146034 1.081634 2.145996 3.402901 3.867496 42 H 3.908187 3.404874 2.147690 1.083161 2.162227 43 H 3.410123 3.868862 3.377271 2.162207 1.083386 44 H 2.752623 3.992851 4.928401 4.987656 4.058986 45 H 3.461355 4.469146 5.690066 6.121638 5.430966 46 H 3.332389 3.678419 4.770657 5.476103 5.248270 47 H 4.010179 4.743006 5.666730 5.989933 5.425494 48 H 2.668755 3.205890 3.956671 4.270908 3.875576 31 32 33 34 35 31 C 0.000000 32 H 6.400051 0.000000 33 H 2.983925 4.162712 0.000000 34 H 4.434780 5.025108 4.939644 0.000000 35 H 2.823860 7.125640 4.718044 3.490947 0.000000 36 H 7.845951 8.835316 8.537932 5.235590 5.212374 37 H 9.101477 8.414830 9.218548 5.622299 6.806272 38 H 10.990935 9.137143 10.836968 6.999190 8.928241 39 H 9.422555 7.413839 9.462946 4.995945 8.072191 40 H 7.124755 6.524756 7.563119 2.752381 5.623858 41 H 3.367020 5.154864 4.126316 3.169553 4.522639 42 H 3.386795 7.796401 4.661762 6.930399 6.063020 43 H 2.135602 7.883925 3.961903 6.556511 4.572201 44 H 2.821627 5.160996 2.696272 3.633666 2.562681 45 H 4.113835 4.605323 3.796737 2.539839 3.070280 46 H 4.258929 7.389780 6.180082 2.647925 3.061401 47 H 4.432664 8.586448 6.758223 3.889105 2.512495 48 H 3.076733 7.833401 5.640747 3.742937 2.474023 36 37 38 39 40 36 H 0.000000 37 H 2.336595 0.000000 38 H 4.726899 2.457385 0.000000 39 H 6.291867 4.957339 4.303469 0.000000 40 H 4.747490 4.298099 4.956556 2.472112 0.000000 41 H 8.219288 8.790122 10.065051 7.332819 5.455399 42 H 11.095131 12.212110 13.878756 11.571506 9.507779 43 H 9.719438 11.124025 13.085629 11.529193 9.238641 44 H 5.985825 7.000237 8.945396 8.242303 6.075896 45 H 4.836364 5.447372 7.241157 6.598855 4.561239 46 H 5.816689 6.899152 8.475771 6.380829 4.040745 47 H 5.393020 7.007437 8.908440 7.556084 5.157890 48 H 6.714295 8.125854 9.936803 8.085822 5.700270 41 42 43 44 45 41 H 0.000000 42 H 4.287891 0.000000 43 H 4.950475 2.518494 0.000000 44 H 4.475663 5.984605 4.538783 0.000000 45 H 4.538511 7.176804 6.087516 1.771954 0.000000 46 H 3.518040 6.435976 6.082698 4.762081 4.411308 47 H 4.911886 6.909383 6.005915 4.906910 4.853004 48 H 3.563910 5.172139 4.573761 4.424126 4.756247 46 47 48 46 H 0.000000 47 H 1.775962 0.000000 48 H 1.774635 1.771162 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2319117 0.0729735 0.0655470 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.4772427846 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4347865727 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-13308.chk" B after Tr= -0.000051 -0.000006 0.000011 Rot= 1.000000 0.000000 -0.000001 0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 7.11D-15 for 916. Iteration 1 A*A^-1 deviation from orthogonality is 2.86D-15 for 3673 3560. Iteration 1 A^-1*A deviation from unit magnitude is 6.88D-15 for 916. Iteration 1 A^-1*A deviation from orthogonality is 2.39D-15 for 2932 913. Error on total polarization charges = 0.01037 SCF Done: E(RwB97XD) = -1794.99735037 A.U. after 4 cycles NFock= 4 Conv=0.74D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000017 0.000001766 0.000001176 2 9 0.000000459 0.000001828 0.000001251 3 9 -0.000001448 -0.000000561 -0.000000668 4 8 -0.000000553 -0.000000419 -0.000000116 5 7 0.000001545 -0.000000354 0.000000113 6 7 0.000001689 -0.000001561 -0.000000510 7 7 0.000002177 -0.000001595 -0.000000714 8 7 -0.000000280 0.000000233 0.000000220 9 7 -0.000000178 -0.000003068 -0.000002193 10 6 0.000001903 -0.000001340 -0.000000529 11 6 0.000002034 -0.000000362 0.000000334 12 6 0.000000989 0.000000560 0.000000477 13 6 -0.000000173 -0.000000049 0.000000208 14 6 -0.000000315 0.000001337 0.000000517 15 6 -0.000001686 0.000001491 0.000000599 16 6 -0.000000225 0.000001451 0.000000747 17 6 0.000000506 0.000001314 0.000000920 18 6 -0.000000195 0.000000299 0.000000352 19 6 0.000000070 -0.000002496 -0.000001303 20 6 -0.000000379 -0.000000307 -0.000000315 21 6 0.000000443 -0.000000087 -0.000000212 22 6 0.000000487 -0.000001393 -0.000000333 23 6 -0.000000063 -0.000001792 -0.000001074 24 6 -0.000000457 -0.000001726 -0.000001324 25 6 -0.000000563 -0.000001175 -0.000000826 26 6 -0.000000752 0.000000758 0.000000264 27 6 -0.000000768 -0.000000066 -0.000000353 28 6 -0.000001075 0.000000038 -0.000000332 29 6 -0.000001045 0.000000786 0.000000388 30 6 -0.000000209 0.000001330 0.000000774 31 6 0.000000025 0.000001168 0.000000692 32 1 0.000002263 -0.000002472 -0.000000989 33 1 0.000001681 0.000000040 0.000000404 34 1 -0.000000455 -0.000000278 -0.000000512 35 1 -0.000000225 0.000001791 0.000000970 36 1 0.000000442 0.000001449 0.000001066 37 1 0.000000874 0.000000224 0.000000257 38 1 0.000000949 -0.000001039 -0.000000565 39 1 -0.000001059 -0.000002237 -0.000001612 40 1 -0.000000975 -0.000000901 -0.000000828 41 1 -0.000001061 -0.000000584 -0.000000603 42 1 -0.000000965 0.000000816 0.000000300 43 1 -0.000000053 0.000001861 0.000001198 44 1 0.000001289 0.000000897 0.000000935 45 1 0.000001191 0.000000202 0.000000454 46 1 -0.000001974 0.000000735 -0.000000026 47 1 -0.000002027 0.000001921 0.000000777 48 1 -0.000001842 0.000001566 0.000000544 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003068 RMS 0.000001087 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000000419 RMS 0.000000087 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= -1.46D-10 DEPred=-2.34D-10 R= 6.24D-01 Trust test= 6.24D-01 RLast= 1.48D-04 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 ITU= 0 0 -1 0 -1 0 0 -1 0 -1 0 0 0 -1 0 0 -1 -1 -1 0 ITU= 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 0 -1 0 ITU= 0 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 ITU= 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 0 -1 -1 0 Eigenvalues --- 0.00000 0.00365 0.00459 0.00547 0.00619 Eigenvalues --- 0.00821 0.00881 0.01109 0.01229 0.01293 Eigenvalues --- 0.01456 0.01576 0.01706 0.01739 0.01847 Eigenvalues --- 0.01912 0.01942 0.02029 0.02040 0.02079 Eigenvalues --- 0.02197 0.02234 0.02242 0.02308 0.02384 Eigenvalues --- 0.02499 0.02620 0.02744 0.02750 0.02997 Eigenvalues --- 0.03390 0.03478 0.03809 0.04154 0.04330 Eigenvalues --- 0.04595 0.04747 0.05068 0.05205 0.05304 Eigenvalues --- 0.05510 0.05622 0.05872 0.06687 0.06955 Eigenvalues --- 0.07660 0.07973 0.08416 0.09481 0.10152 Eigenvalues --- 0.11140 0.12285 0.12712 0.12879 0.12932 Eigenvalues --- 0.13316 0.14085 0.14524 0.15046 0.15090 Eigenvalues --- 0.15358 0.15625 0.15748 0.15923 0.16284 Eigenvalues --- 0.16519 0.18056 0.18304 0.18615 0.19347 Eigenvalues --- 0.19665 0.20239 0.20465 0.21028 0.21554 Eigenvalues --- 0.21677 0.21942 0.22251 0.22498 0.22650 Eigenvalues --- 0.22931 0.23964 0.24646 0.25258 0.26415 Eigenvalues --- 0.26989 0.27747 0.28254 0.28488 0.30080 Eigenvalues --- 0.30678 0.30727 0.31892 0.32172 0.32600 Eigenvalues --- 0.32685 0.33339 0.33831 0.34445 0.34513 Eigenvalues --- 0.34778 0.35177 0.35197 0.35254 0.35385 Eigenvalues --- 0.35470 0.35603 0.35784 0.36066 0.36276 Eigenvalues --- 0.36552 0.36843 0.37576 0.37898 0.38344 Eigenvalues --- 0.39298 0.39989 0.41123 0.41753 0.42716 Eigenvalues --- 0.43241 0.44120 0.45708 0.45944 0.46299 Eigenvalues --- 0.46883 0.47373 0.48021 0.49837 0.50694 Eigenvalues --- 0.51328 0.52056 0.52176 0.54866 0.56662 Eigenvalues --- 0.59057 0.64629 1.21882 Eigenvalue 1 is 1.92D-07 Eigenvector: D60 D61 D54 D55 D57 1 -0.29369 -0.28225 -0.27134 -0.25989 -0.23874 D62 D58 D56 D59 D87 1 -0.23774 -0.22729 -0.21539 -0.18279 0.14666 En-DIIS/RFO-DIIS IScMMF= 0 using points: 267 266 265 264 263 RFO step: Lambda=-5.21298683D-12. DidBck=T Rises=F RFO-DIIS coefs: 0.39853 0.08601 0.14403 0.08505 0.28637 Iteration 1 RMS(Cart)= 0.00008297 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27539 0.00000 0.00000 -0.00001 -0.00001 3.27538 R2 3.24657 0.00000 0.00000 -0.00001 -0.00001 3.24656 R3 2.55986 0.00000 0.00000 0.00002 0.00002 2.55988 R4 2.54146 0.00000 0.00000 0.00000 0.00000 2.54146 R5 2.65406 0.00000 0.00000 0.00000 0.00000 2.65406 R6 1.84110 0.00000 0.00000 -0.00001 -0.00001 1.84109 R7 2.55558 0.00000 0.00000 0.00000 0.00000 2.55558 R8 2.54013 0.00000 0.00000 0.00001 0.00001 2.54013 R9 2.73568 0.00000 0.00000 -0.00001 -0.00001 2.73567 R10 2.49454 0.00000 0.00000 -0.00001 0.00000 2.49454 R11 2.56897 0.00000 0.00000 -0.00001 -0.00001 2.56896 R12 2.49730 0.00000 0.00000 0.00000 0.00000 2.49730 R13 2.46222 0.00000 0.00000 0.00001 0.00001 2.46223 R14 2.60716 0.00000 0.00000 0.00001 0.00001 2.60716 R15 2.19182 0.00000 0.00000 0.00000 0.00000 2.19182 R16 2.04249 0.00000 0.00000 0.00000 0.00000 2.04249 R17 2.04181 0.00000 0.00000 0.00001 0.00001 2.04182 R18 2.93579 0.00000 0.00000 -0.00001 -0.00001 2.93578 R19 2.06050 0.00000 0.00000 0.00001 0.00001 2.06050 R20 2.06040 0.00000 0.00000 0.00000 0.00000 2.06040 R21 2.95522 0.00000 0.00000 -0.00002 -0.00002 2.95520 R22 2.88413 0.00000 0.00000 0.00000 0.00000 2.88413 R23 2.90171 0.00000 0.00000 -0.00001 -0.00001 2.90170 R24 2.84683 0.00000 0.00000 0.00001 0.00001 2.84684 R25 2.06379 0.00000 0.00000 0.00001 0.00001 2.06380 R26 2.06364 0.00000 0.00000 -0.00001 -0.00001 2.06364 R27 2.06424 0.00000 0.00000 0.00000 0.00000 2.06424 R28 2.06410 0.00000 0.00000 0.00000 0.00000 2.06411 R29 2.58135 0.00000 0.00000 -0.00001 -0.00001 2.58135 R30 2.04049 0.00000 0.00000 -0.00001 -0.00001 2.04048 R31 2.78674 0.00000 0.00000 0.00000 0.00000 2.78673 R32 2.71258 0.00000 0.00000 -0.00002 -0.00002 2.71257 R33 2.64609 0.00000 0.00000 0.00000 0.00000 2.64608 R34 2.64535 0.00000 0.00000 -0.00001 -0.00001 2.64535 R35 2.61841 0.00000 0.00000 -0.00001 -0.00001 2.61839 R36 2.04922 0.00000 0.00000 0.00000 0.00000 2.04921 R37 2.64503 0.00000 0.00000 0.00001 0.00001 2.64504 R38 2.04820 0.00000 0.00000 0.00000 0.00000 2.04820 R39 2.64400 0.00000 0.00000 0.00000 0.00000 2.64400 R40 2.61939 0.00000 0.00000 0.00000 0.00000 2.61939 R41 2.04843 0.00000 0.00000 0.00000 0.00000 2.04843 R42 2.04765 0.00000 0.00000 0.00000 0.00000 2.04765 R43 2.63380 0.00000 0.00000 0.00000 0.00000 2.63381 R44 2.63595 0.00000 0.00000 0.00001 0.00001 2.63595 R45 2.61785 0.00000 0.00000 0.00000 0.00000 2.61785 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61717 0.00000 0.00000 -0.00001 -0.00001 2.61716 R48 2.62747 0.00000 0.00000 -0.00001 -0.00001 2.62745 R49 2.04688 0.00000 0.00000 -0.00001 -0.00001 2.04687 R50 2.61597 0.00000 0.00000 0.00000 0.00000 2.61596 R51 2.04730 0.00000 0.00000 0.00000 0.00000 2.04730 A1 1.56332 0.00000 0.00000 0.00001 0.00001 1.56333 A2 1.86063 0.00000 0.00000 0.00000 0.00000 1.86064 A3 1.91280 0.00000 0.00000 0.00000 0.00000 1.91279 A4 2.11298 0.00000 0.00000 0.00002 0.00002 2.11300 A5 2.25554 0.00000 0.00000 -0.00001 -0.00002 2.25552 A6 1.78838 0.00000 0.00000 0.00000 0.00000 1.78838 A7 1.78572 0.00000 0.00000 0.00000 0.00000 1.78572 A8 1.95767 0.00000 0.00000 -0.00001 -0.00001 1.95766 A9 2.00893 0.00000 0.00000 0.00000 0.00000 2.00894 A10 2.12277 0.00000 0.00000 0.00000 0.00000 2.12276 A11 2.15146 0.00000 0.00000 0.00000 0.00000 2.15146 A12 1.92894 0.00000 0.00000 0.00000 0.00000 1.92893 A13 2.14437 0.00000 0.00000 0.00000 0.00000 2.14437 A14 2.20985 0.00000 0.00000 0.00000 0.00000 2.20985 A15 1.95449 0.00000 0.00000 -0.00002 -0.00002 1.95448 A16 1.90065 0.00000 0.00000 0.00001 0.00001 1.90066 A17 1.86028 0.00000 0.00000 0.00001 0.00001 1.86028 A18 1.93133 0.00000 0.00000 0.00000 0.00000 1.93133 A19 1.91787 0.00000 0.00000 -0.00001 -0.00001 1.91787 A20 1.89709 0.00000 0.00000 0.00001 0.00001 1.89710 A21 1.91354 0.00000 0.00000 0.00000 0.00000 1.91354 A22 1.92945 0.00000 0.00000 -0.00002 -0.00002 1.92942 A23 1.86964 0.00000 0.00000 -0.00002 -0.00002 1.86962 A24 1.91501 0.00000 0.00000 0.00001 0.00001 1.91502 A25 1.90809 0.00000 0.00000 0.00003 0.00003 1.90812 A26 1.92754 0.00000 0.00000 0.00000 0.00000 1.92754 A27 1.94412 0.00000 0.00000 -0.00002 -0.00002 1.94410 A28 1.92663 0.00000 0.00000 0.00000 0.00001 1.92664 A29 1.88490 0.00000 0.00000 0.00000 0.00000 1.88489 A30 1.91484 0.00000 0.00000 -0.00001 -0.00001 1.91482 A31 1.90223 0.00000 0.00000 0.00001 0.00001 1.90224 A32 1.88994 0.00000 0.00000 0.00002 0.00002 1.88997 A33 1.92285 0.00000 0.00000 -0.00001 -0.00001 1.92283 A34 1.92531 0.00000 0.00000 0.00001 0.00001 1.92532 A35 1.92877 0.00000 0.00000 -0.00001 -0.00001 1.92876 A36 1.89867 0.00000 0.00000 0.00001 0.00001 1.89868 A37 1.89667 0.00000 0.00000 -0.00001 -0.00001 1.89666 A38 1.89083 0.00000 0.00000 0.00002 0.00002 1.89085 A39 1.98477 0.00000 0.00000 0.00000 0.00000 1.98477 A40 2.14638 0.00000 0.00000 0.00002 0.00002 2.14640 A41 2.15193 0.00000 0.00000 -0.00001 -0.00002 2.15192 A42 1.92595 0.00000 0.00000 0.00000 0.00000 1.92595 A43 2.10973 0.00000 0.00000 -0.00001 -0.00001 2.10972 A44 2.24729 0.00000 0.00000 0.00001 0.00001 2.24730 A45 1.99295 0.00000 0.00000 0.00001 0.00001 1.99295 A46 2.08175 0.00000 0.00000 -0.00002 -0.00002 2.08173 A47 2.20844 0.00000 0.00000 0.00002 0.00002 2.20846 A48 2.11336 0.00000 0.00000 0.00002 0.00002 2.11338 A49 2.09043 0.00000 0.00000 -0.00002 -0.00002 2.09041 A50 2.07939 0.00000 0.00000 0.00000 0.00000 2.07939 A51 2.10631 0.00000 0.00000 0.00000 0.00000 2.10630 A52 2.10029 0.00000 0.00000 0.00000 0.00000 2.10029 A53 2.07645 0.00000 0.00000 0.00000 0.00000 2.07644 A54 2.08794 0.00000 0.00000 0.00000 0.00000 2.08794 A55 2.09921 0.00000 0.00000 0.00000 0.00000 2.09922 A56 2.09599 0.00000 0.00000 -0.00001 -0.00001 2.09598 A57 2.09185 0.00000 0.00000 0.00000 0.00000 2.09184 A58 2.09286 0.00000 0.00000 0.00001 0.00001 2.09287 A59 2.09847 0.00000 0.00000 0.00000 0.00000 2.09847 A60 2.08788 0.00000 0.00000 0.00000 0.00000 2.08788 A61 2.09572 0.00000 0.00000 0.00000 0.00000 2.09571 A62 2.09958 0.00000 0.00000 0.00000 0.00000 2.09959 A63 2.10633 0.00000 0.00000 0.00000 0.00000 2.10633 A64 2.08526 0.00000 0.00000 0.00000 0.00000 2.08526 A65 2.09157 0.00000 0.00000 0.00000 0.00000 2.09157 A66 2.09924 0.00000 0.00000 -0.00001 -0.00001 2.09923 A67 2.13976 0.00000 0.00000 0.00002 0.00002 2.13977 A68 2.04377 0.00000 0.00000 0.00000 0.00000 2.04377 A69 2.09303 0.00000 0.00000 0.00000 0.00000 2.09303 A70 2.08884 0.00000 0.00000 -0.00001 -0.00001 2.08883 A71 2.10130 0.00000 0.00000 0.00001 0.00001 2.10131 A72 2.06891 0.00000 0.00000 0.00000 0.00000 2.06890 A73 2.07603 0.00000 0.00000 0.00000 0.00000 2.07604 A74 2.13824 0.00000 0.00000 0.00000 0.00000 2.13824 A75 2.06201 0.00000 0.00000 0.00001 0.00001 2.06201 A76 2.10255 0.00000 0.00000 0.00000 0.00000 2.10254 A77 2.11863 0.00000 0.00000 0.00000 0.00000 2.11863 A78 2.08163 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0.00001 0.00002 0.95265 D31 3.07477 0.00000 0.00001 -0.00001 0.00000 3.07477 D32 -1.09210 0.00000 0.00001 0.00002 0.00003 -1.09208 D33 3.07674 0.00000 0.00001 0.00002 0.00002 3.07676 D34 -1.08431 0.00000 0.00001 -0.00001 0.00000 -1.08431 D35 1.03200 0.00000 0.00001 0.00003 0.00003 1.03203 D36 -1.11129 0.00000 0.00001 0.00002 0.00003 -1.11127 D37 1.01084 0.00000 0.00000 0.00000 0.00000 1.01085 D38 3.12715 0.00000 0.00000 0.00003 0.00003 3.12719 D39 -1.04230 0.00000 0.00000 0.00005 0.00004 -1.04225 D40 1.08949 0.00000 0.00000 0.00002 0.00002 1.08951 D41 -3.13057 0.00000 0.00000 0.00004 0.00004 -3.13052 D42 3.12832 0.00000 0.00000 0.00006 0.00005 3.12837 D43 -1.02308 0.00000 0.00000 0.00003 0.00003 -1.02305 D44 1.04005 0.00000 0.00000 0.00005 0.00005 1.04010 D45 1.02375 0.00000 0.00000 0.00001 0.00001 1.02376 D46 -3.12765 0.00000 0.00000 -0.00002 -0.00002 -3.12767 D47 -1.06452 0.00000 0.00000 0.00001 0.00001 -1.06452 D48 -0.02880 0.00000 0.00000 -0.00002 -0.00003 -0.02883 D49 -3.13850 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0.00006 0.00005 0.30972 D68 -2.84751 0.00000 -0.00001 0.00000 -0.00001 -2.84752 D69 -0.01466 0.00000 0.00000 0.00007 0.00007 -0.01459 D70 3.13764 0.00000 0.00000 0.00003 0.00003 3.13767 D71 3.10445 0.00000 0.00000 0.00003 0.00003 3.10448 D72 -0.02644 0.00000 0.00000 -0.00001 -0.00001 -0.02645 D73 2.83199 0.00000 -0.00001 0.00001 -0.00001 2.83198 D74 -0.30739 0.00000 -0.00001 0.00001 0.00000 -0.30739 D75 -0.32080 0.00000 -0.00001 0.00005 0.00003 -0.32077 D76 2.82300 0.00000 -0.00001 0.00005 0.00004 2.82305 D77 3.13259 0.00000 0.00000 0.00001 0.00001 3.13260 D78 -0.02754 0.00000 0.00000 -0.00002 -0.00002 -0.02756 D79 -0.01120 0.00000 0.00000 0.00000 0.00000 -0.01121 D80 3.11185 0.00000 0.00000 -0.00003 -0.00003 3.11182 D81 -3.13623 0.00000 0.00000 -0.00004 -0.00004 -3.13627 D82 -0.00115 0.00000 0.00000 0.00000 0.00000 -0.00114 D83 0.00754 0.00000 0.00000 -0.00003 -0.00004 0.00750 D84 -3.14057 0.00000 0.00000 0.00001 0.00001 -3.14056 D85 0.00728 0.00000 0.00000 0.00004 0.00005 0.00732 D86 3.13921 0.00000 0.00000 -0.00002 -0.00002 3.13919 D87 -3.11603 0.00000 0.00000 0.00007 0.00007 -3.11596 D88 0.01591 0.00000 0.00000 0.00001 0.00001 0.01591 D89 3.13798 0.00000 -0.00001 -0.00002 -0.00003 3.13795 D90 0.00040 0.00000 0.00000 -0.00005 -0.00005 0.00035 D91 0.00603 0.00000 0.00000 0.00004 0.00004 0.00607 D92 -3.13155 0.00000 0.00000 0.00001 0.00001 -3.13154 D93 -3.14159 0.00000 0.00000 -0.00001 -0.00001 3.14159 D94 0.00317 0.00000 0.00000 -0.00005 -0.00004 0.00313 D95 -0.00401 0.00000 0.00000 0.00002 0.00002 -0.00400 D96 3.14074 0.00000 0.00000 -0.00002 -0.00002 3.14072 D97 -0.00001 0.00000 0.00000 0.00002 0.00003 0.00001 D98 -3.13507 0.00000 0.00000 -0.00002 -0.00002 -3.13509 D99 3.13840 0.00000 0.00000 0.00006 0.00006 3.13847 D100 0.00335 0.00000 0.00000 0.00002 0.00002 0.00336 D101 -3.10965 0.00000 0.00000 -0.00001 -0.00001 -3.10966 D102 0.02720 0.00000 0.00000 -0.00001 -0.00001 0.02719 D103 0.00176 0.00000 0.00000 0.00000 0.00000 0.00176 D104 3.13861 0.00000 0.00000 0.00000 0.00000 3.13861 D105 -0.02215 0.00000 0.00000 -0.00003 -0.00003 -0.02218 D106 3.10872 0.00000 0.00000 0.00001 0.00000 3.10872 D107 -3.13280 0.00000 0.00000 -0.00004 -0.00004 -3.13284 D108 -0.00194 0.00000 0.00000 0.00000 0.00000 -0.00194 D109 3.13917 0.00000 0.00000 0.00000 0.00000 3.13917 D110 -0.00043 0.00000 0.00000 0.00001 0.00001 -0.00042 D111 0.00235 0.00000 0.00000 0.00000 0.00000 0.00235 D112 -3.13725 0.00000 0.00000 0.00000 0.00000 -3.13725 D113 -3.14043 0.00000 0.00000 -0.00001 0.00000 -3.14043 D114 0.00062 0.00000 0.00000 0.00000 0.00000 0.00062 D115 -0.00083 0.00000 0.00000 -0.00001 -0.00001 -0.00084 D116 3.14022 0.00000 0.00000 0.00000 -0.00001 3.14021 D117 0.00069 0.00000 0.00000 0.00000 0.00000 0.00069 D118 3.14116 0.00000 0.00000 0.00001 0.00001 3.14117 D119 -3.14036 0.00000 0.00000 0.00000 0.00000 -3.14035 D120 0.00012 0.00000 0.00000 0.00000 0.00000 0.00012 D121 3.13176 0.00000 0.00000 0.00004 0.00004 3.13180 D122 0.00072 0.00000 0.00000 0.00000 0.00000 0.00072 D123 -0.00873 0.00000 0.00000 0.00003 0.00003 -0.00870 D124 -3.13978 0.00000 0.00000 0.00000 0.00000 -3.13978 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000374 0.000006 NO RMS Displacement 0.000083 0.000004 NO Predicted change in Energy=-5.158116D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992989 7.927613 6.677238 2 9 0 -2.007054 10.812363 2.835578 3 9 0 2.412070 9.469333 -0.000024 4 8 0 1.072905 8.393424 4.471235 5 7 0 1.117270 11.169657 5.084476 6 7 0 2.151791 10.906479 5.914758 7 7 0 2.699704 12.550767 4.462385 8 7 0 -0.511443 7.358235 6.486253 9 7 0 3.789946 4.282024 11.978430 10 6 0 3.071549 11.759233 5.503187 11 6 0 1.464106 12.145255 4.227309 12 6 0 -0.104895 10.396157 5.145363 13 6 0 -0.064536 9.169056 4.193464 14 6 0 -1.365250 8.319496 4.372186 15 6 0 -1.373773 7.104290 3.433570 16 6 0 -1.499455 7.859348 5.800382 17 6 0 -2.209342 7.235626 8.040542 18 6 0 -0.891024 7.007089 7.765337 19 6 0 2.997955 4.744365 11.268313 20 6 0 0.109631 6.428971 8.681381 21 6 0 -0.108432 6.398367 10.064205 22 6 0 0.832825 5.843540 10.916303 23 6 0 2.017569 5.316243 10.389532 24 6 0 2.251315 5.349067 9.010443 25 6 0 1.300568 5.902688 8.167284 26 6 0 0.062437 9.652395 2.751381 27 6 0 1.187973 9.325427 1.997193 28 6 0 1.313286 9.799613 0.701616 29 6 0 0.353004 10.600205 0.105817 30 6 0 -0.775546 10.932558 0.846830 31 6 0 -0.899258 10.457761 2.141268 32 1 0 4.042624 11.816552 5.974289 33 1 0 0.794640 12.524660 3.468816 34 1 0 0.904604 7.946546 5.320446 35 1 0 -2.219842 8.957094 4.135841 36 1 0 -2.757869 7.021992 8.945745 37 1 0 -1.011616 6.825437 10.485856 38 1 0 0.658262 5.825335 11.985859 39 1 0 3.170078 4.940699 8.605319 40 1 0 1.475377 5.924433 7.098131 41 1 0 1.961258 8.705400 2.430242 42 1 0 0.485540 10.953712 -0.909416 43 1 0 -1.558853 11.555835 0.432488 44 1 0 -0.946211 11.045213 4.900769 45 1 0 -0.210291 10.061434 6.177661 46 1 0 -0.494527 6.482465 3.614647 47 1 0 -2.270316 6.502851 3.600036 48 1 0 -1.365128 7.426705 2.389997 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.904304 0.000000 3 F 8.727966 5.419689 0.000000 4 O 4.649184 4.244147 4.789896 0.000000 5 N 5.471925 3.866084 5.515410 2.843501 0.000000 6 N 5.993644 5.175538 6.092437 3.092443 1.352355 7 N 7.660671 5.274668 5.430568 4.464309 2.190562 8 N 2.553181 5.243594 7.421284 2.764430 4.375457 9 N 9.348859 12.642874 13.125931 8.980195 10.104913 10 C 7.268997 5.814199 5.996990 4.048231 2.083776 11 C 6.607295 3.970198 5.092106 3.780049 1.344181 12 C 4.096515 3.021016 5.802510 2.419215 1.447652 13 C 4.035610 2.884040 4.879456 1.404468 2.488568 14 C 2.848924 2.997909 5.891221 2.441285 3.846256 15 C 3.717674 3.808996 5.631661 2.953785 5.045592 16 C 1.733256 4.215213 7.178913 2.944300 4.279944 17 C 1.718007 6.318672 9.539266 4.985338 5.939804 18 C 2.539602 6.326781 8.790558 4.077996 5.342961 19 C 8.191608 11.531770 12.232906 7.951209 9.113790 20 C 3.986071 7.607095 9.482184 4.744713 6.035492 21 C 4.704339 8.679929 10.820004 6.054513 7.004659 22 C 6.078642 9.902133 11.610624 6.935305 7.903078 23 C 6.760626 10.171880 11.195832 6.737038 7.950887 24 C 6.292493 9.279562 9.909135 5.591170 7.111859 25 C 4.975458 7.966954 8.981164 4.462777 6.105592 26 C 5.265249 2.373901 3.622778 2.358803 2.976254 27 C 6.429397 3.622439 2.346913 2.646271 3.596873 28 C 7.599766 4.074815 1.344883 4.030531 4.596184 29 C 7.843595 3.614759 2.351559 4.944190 5.069066 30 C 6.923901 2.342260 3.608197 4.795861 4.647216 31 C 5.600033 1.354629 4.065343 3.685058 3.638084 32 H 8.069562 6.889013 6.622731 4.774538 3.125370 33 H 6.765570 3.344016 4.897342 4.260209 2.133186 34 H 4.127041 4.781760 5.735742 0.974261 3.238727 35 H 2.848909 2.275519 6.230761 3.357439 4.114810 36 H 2.453886 7.229438 10.618123 6.047883 6.865072 37 H 4.432404 8.684079 11.343081 6.555874 7.251159 38 H 6.777364 10.756486 12.649741 7.952143 8.740798 39 H 7.114952 9.724661 9.753719 5.780147 7.443807 40 H 4.914893 7.361287 7.989212 3.627463 5.629868 41 H 6.571643 4.511218 2.587086 2.247700 3.718849 42 H 8.877768 4.500887 2.596515 5.987610 6.030958 43 H 7.363263 2.555089 4.506527 5.765281 5.380685 44 H 4.130928 2.333371 6.146480 3.360552 2.075377 45 H 3.542058 3.868044 6.737296 2.709379 2.045881 46 H 4.208352 4.652171 5.516841 2.615788 5.169918 47 H 3.467185 4.384700 6.609476 3.938321 5.954693 48 H 4.613163 3.474664 4.914443 3.348149 5.237577 6 7 8 9 10 6 N 0.000000 7 N 2.261256 0.000000 8 N 4.473194 6.431944 0.000000 9 N 9.128804 11.227273 7.624239 0.000000 10 C 1.320051 1.359435 5.759604 9.917334 0.000000 11 C 2.203397 1.321515 5.649884 11.283608 2.088241 12 C 2.438243 3.602024 3.345481 9.962089 3.475027 13 C 3.300545 4.375993 2.955619 9.967236 4.273104 14 C 4.630506 5.868189 2.474326 10.036542 5.726791 15 C 5.748264 6.878648 3.182291 10.375153 6.761117 16 C 4.757067 6.436815 1.302959 8.885003 6.015938 17 C 6.083880 8.071720 2.305148 7.760295 7.401959 18 C 5.280967 7.384794 1.379652 6.862042 6.588033 19 C 8.206594 10.360961 6.481997 1.159860 9.080223 20 C 5.645591 7.873042 2.463300 5.387451 6.876450 21 C 6.530666 8.781688 3.726326 4.831202 7.723604 22 C 7.237989 9.493429 4.871006 3.508704 8.325211 23 C 7.161868 9.377351 5.079490 2.595289 8.154714 24 C 6.362233 8.529383 4.247484 3.509261 7.352813 25 C 5.553051 7.738269 2.868426 4.832017 6.673298 26 C 3.993130 4.275894 4.420609 11.308123 4.589767 27 C 4.333127 4.331896 5.187439 11.481779 4.665111 28 C 5.394914 4.861522 6.538501 12.796256 5.476010 29 C 6.088780 5.318965 7.208856 13.881316 6.153490 30 C 5.852681 5.269554 6.681964 13.747212 6.096326 31 C 4.873343 4.766632 5.351295 12.525897 5.363174 32 H 2.099292 2.151362 6.393609 9.637566 1.080837 33 H 3.231563 2.148751 6.123947 12.219919 3.147834 34 H 3.266479 5.015726 1.926242 8.129125 4.389263 35 H 5.106449 6.101070 3.316537 10.930692 6.141697 36 H 6.955636 8.969558 3.347923 7.718710 8.262855 37 H 6.896157 9.101401 4.065817 5.634866 8.114282 38 H 8.056483 10.295707 5.827834 3.491318 9.113733 39 H 6.623183 8.677458 4.887588 3.492272 7.491684 40 H 5.165142 7.235637 2.525399 5.645534 6.255917 41 H 4.125883 4.411548 4.937645 10.680742 4.472318 42 H 7.024812 6.025724 8.283560 14.883786 6.961162 43 H 6.651754 5.946871 7.440765 14.656969 6.869788 44 H 3.262673 3.968825 4.036903 10.874980 4.124940 45 H 2.522429 4.196072 2.737372 9.113308 3.756050 46 H 5.644945 6.909852 3.002229 9.651503 6.642872 47 H 6.656193 7.875406 3.486483 10.576215 7.732209 48 H 6.074660 6.861025 4.184828 11.331454 6.938794 11 12 13 14 15 11 C 0.000000 12 C 2.522683 0.000000 13 C 3.345991 1.553550 0.000000 14 C 4.760534 2.549278 1.563826 0.000000 15 C 5.839085 3.921311 2.560235 1.535512 0.000000 16 C 5.443001 2.968038 2.521213 1.506484 2.487511 17 C 7.220764 4.774905 4.810234 3.917155 4.683975 18 C 6.668211 4.355232 4.256226 3.668893 4.359667 19 C 10.329646 8.891622 8.888769 8.909303 9.277092 20 C 7.372195 5.318648 5.261159 4.931381 5.495094 21 C 8.340801 6.338561 6.491860 6.137541 6.787101 22 C 9.211557 7.410088 7.553866 7.333988 7.902523 23 C 9.214918 7.603400 7.587528 7.528044 7.942526 24 C 8.347829 6.779653 6.569533 6.589114 6.879214 25 C 7.383752 5.594515 5.322021 5.229753 5.568123 26 C 3.218290 2.512435 1.526218 2.538093 3.003485 27 C 3.605703 3.567764 2.533148 3.629247 3.682278 28 C 4.237370 4.702552 3.806442 4.778952 4.684936 29 C 4.539651 5.064418 4.351022 5.133803 5.126122 30 C 4.232531 4.383479 3.849083 4.427638 4.658835 31 C 3.575569 3.107956 2.563012 3.125111 3.625049 32 H 3.131890 4.461677 5.200898 6.636358 7.615644 33 H 1.080484 2.854907 3.538838 4.812962 5.838122 34 H 4.374603 2.655247 1.924539 2.488077 3.075825 35 H 4.872803 2.750098 2.166470 1.092117 2.154508 36 H 8.144724 5.732902 5.869250 4.953821 5.683887 37 H 8.578990 6.487916 6.781129 6.303510 7.067083 38 H 10.039217 8.262398 8.510248 8.263381 8.882935 39 H 8.601333 7.242842 6.914202 7.064339 7.216280 40 H 6.851305 5.129024 4.619091 4.608282 4.789439 41 H 3.912699 3.807825 2.725394 3.871140 3.833100 42 H 5.363144 6.108996 5.433872 6.185454 6.093983 43 H 4.887369 5.066561 4.698366 5.102214 5.371871 44 H 2.733728 1.090372 2.190341 2.807940 4.226861 45 H 3.309046 1.090315 2.180509 2.761887 4.198622 46 H 6.023187 4.220413 2.781670 2.169494 1.092029 47 H 6.795300 4.715391 3.510879 2.171533 1.092349 48 H 5.800431 4.242390 2.824858 2.173971 1.092278 16 17 18 19 20 16 C 0.000000 17 C 2.431314 0.000000 18 C 2.226562 1.365990 0.000000 19 C 7.734861 6.613684 5.702185 0.000000 20 C 3.596566 2.537519 1.474676 4.227591 0.000000 21 C 4.716948 3.034804 2.503555 3.719575 1.400247 22 C 5.972911 4.411654 3.775460 2.453544 2.420872 23 C 6.316418 5.202745 4.266764 1.435429 2.792163 24 C 5.538436 4.939359 3.764787 2.453795 2.421009 25 C 4.155824 3.756628 2.486833 3.720109 1.399857 26 C 3.866644 6.243155 5.748607 10.258857 6.749636 27 C 4.882203 7.240931 6.555029 10.498372 7.364146 28 C 6.137879 8.534798 7.909066 11.834218 8.745666 29 C 6.585741 8.991434 8.551394 12.879749 9.539325 30 C 5.874211 8.214170 7.955400 12.694107 9.079980 31 C 4.527814 6.848351 6.598284 11.451379 7.747391 32 H 6.812074 8.021307 7.118966 8.895721 7.198807 33 H 5.697737 7.609104 7.193410 11.234755 8.049689 34 H 2.453048 4.195354 3.175587 7.072001 3.772386 35 H 2.120071 4.267347 4.329147 9.790028 5.699104 36 H 3.489710 1.079774 2.208777 6.611461 2.940088 37 H 4.822927 2.753609 2.729243 4.584730 2.161136 38 H 6.859524 5.077164 4.648617 2.675356 3.403667 39 H 6.179864 5.875697 4.633367 2.675763 3.403979 40 H 3.778581 4.022999 2.686478 4.593606 2.150931 41 H 4.904099 7.143502 6.283551 9.740433 6.905606 42 H 7.650928 10.059240 9.629232 13.898392 10.611219 43 H 6.517809 8.773245 8.654927 13.585864 9.854583 44 H 3.356355 5.095746 4.951286 9.787887 6.059498 45 H 2.579432 3.930868 3.509008 8.029869 4.423319 46 H 2.771845 4.805870 4.202459 8.590519 5.102907 47 H 2.697375 4.500975 4.416609 9.468338 5.611566 48 H 3.440342 5.716456 5.412498 10.249680 6.538494 21 22 23 24 25 21 C 0.000000 22 C 1.385594 0.000000 23 C 2.407636 1.399696 0.000000 24 C 2.789238 2.426710 1.399143 0.000000 25 C 2.414392 2.789156 2.407570 1.386122 0.000000 26 C 8.005954 9.042502 8.998117 7.904789 6.702632 27 C 8.678999 9.581242 9.337727 8.131901 7.056758 28 C 10.062199 10.964543 10.698240 9.472269 8.421543 29 C 10.818404 11.820436 11.681003 10.510491 9.378262 30 C 10.293879 11.396459 11.419617 10.343203 9.121343 31 C 8.937394 10.064412 10.147755 9.121975 7.867705 32 H 7.957099 8.390661 8.114755 7.365826 6.877637 33 H 9.046887 10.005193 10.067430 9.182629 8.135237 34 H 5.091793 5.978412 5.818317 4.709205 3.526844 35 H 6.793426 8.061493 8.385708 7.534643 6.162403 36 H 2.942682 4.262034 5.272467 5.281552 4.281326 37 H 1.084398 2.133394 3.385691 3.873400 3.401975 38 H 2.146844 1.083860 2.157579 3.408481 3.872990 39 H 3.873212 3.408595 2.157018 1.083981 2.147642 40 H 3.395683 3.872707 3.390751 2.142444 1.083568 41 H 8.239140 9.026453 8.651004 7.392440 6.419140 42 H 11.896400 12.887285 12.719843 11.529684 10.419386 43 H 11.021487 12.176240 12.282753 11.252674 9.998071 44 H 6.996865 8.149173 8.469451 7.717491 6.493358 45 H 5.341691 6.429110 6.724586 6.024165 4.851439 46 H 6.461652 7.448777 7.319137 6.159452 4.927982 47 H 6.816901 7.974456 8.117343 7.144849 5.828479 48 H 7.844121 8.946246 8.938079 7.824676 6.542600 26 27 28 29 30 26 C 0.000000 27 C 1.393751 0.000000 28 C 2.405792 1.385308 0.000000 29 C 2.825205 2.428897 1.384943 0.000000 30 C 2.443020 2.785967 2.380729 1.390389 0.000000 31 C 1.394886 2.378964 2.720498 2.394058 1.384308 32 H 5.559910 5.492907 6.270440 7.037881 7.091336 33 H 3.049711 3.543371 3.918198 3.899787 3.446025 34 H 3.196758 3.609102 4.993443 5.876949 5.634928 35 H 2.758436 4.040135 4.998674 5.055734 4.099518 36 H 7.296800 8.316120 9.604954 10.031224 9.209482 37 H 8.304661 9.118418 10.487242 11.129074 10.480220 38 H 10.013839 10.597390 11.981573 12.807340 12.337646 39 H 8.131796 8.174467 9.461778 10.592802 10.567142 40 H 5.898164 6.137502 7.480555 8.486167 8.320261 41 H 2.146032 1.081635 2.146000 3.402898 3.867495 42 H 3.908181 3.404865 2.147680 1.083158 2.162217 43 H 3.410121 3.868860 3.377266 2.162207 1.083385 44 H 2.752667 3.992888 4.928461 4.987740 4.059094 45 H 3.461370 4.469134 5.690071 6.121672 5.431034 46 H 3.332250 3.678233 4.770472 5.475945 5.248153 47 H 4.010184 4.742974 5.666716 5.989965 5.425568 48 H 2.668752 3.205896 3.956668 4.270897 3.875562 31 32 33 34 35 31 C 0.000000 32 H 6.400043 0.000000 33 H 2.983914 4.162717 0.000000 34 H 4.434782 5.025100 4.939611 0.000000 35 H 2.823874 7.125649 4.718003 3.490940 0.000000 36 H 7.846008 8.835387 8.537940 5.235580 5.212414 37 H 9.101568 8.414916 9.218598 5.622299 6.806355 38 H 10.990960 9.137153 10.836954 6.999139 8.928280 39 H 9.422389 7.413569 9.462707 4.995786 8.072106 40 H 7.124636 6.524634 7.562958 2.752251 5.623775 41 H 3.367020 5.154767 4.126303 3.169489 4.522612 42 H 3.386785 7.796328 4.661796 6.930357 6.063019 43 H 2.135594 7.883913 3.961924 6.556502 4.572219 44 H 2.821728 5.160997 2.696259 3.633646 2.562711 45 H 4.113905 4.605332 3.796737 2.539795 3.070324 46 H 4.258829 7.389596 6.179914 2.647801 3.061396 47 H 4.432732 8.586367 6.758206 3.888982 2.512557 48 H 3.076719 7.833371 5.640709 3.742920 2.473985 36 37 38 39 40 36 H 0.000000 37 H 2.336660 0.000000 38 H 4.726969 2.457378 0.000000 39 H 6.291917 4.957339 4.303469 0.000000 40 H 4.747493 4.298096 4.956550 2.472116 0.000000 41 H 8.219234 8.790061 10.064909 7.332517 5.455186 42 H 11.095149 12.212140 13.878696 11.571225 9.507588 43 H 9.719512 11.124134 13.085664 11.529006 9.238508 44 H 5.985836 7.000285 8.945388 8.242124 6.075761 45 H 4.836388 5.447416 7.241138 6.598662 4.561088 46 H 5.816735 6.899168 8.475726 6.380688 4.040616 47 H 5.392942 7.007347 8.908290 7.555863 5.157659 48 H 6.714265 8.125850 9.936753 8.085701 5.700159 41 42 43 44 45 41 H 0.000000 42 H 4.287886 0.000000 43 H 4.950473 2.518492 0.000000 44 H 4.475668 5.984692 4.538899 0.000000 45 H 4.538458 7.176838 6.087600 1.771963 0.000000 46 H 3.517831 6.435816 6.082598 4.762015 4.411218 47 H 4.911808 6.909418 6.006012 4.906955 4.852975 48 H 3.563920 5.172125 4.573738 4.424146 4.756243 46 47 48 46 H 0.000000 47 H 1.775966 0.000000 48 H 1.774628 1.771176 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2319071 0.0729751 0.0655478 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.4839862383 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4415297383 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-13308.chk" B after Tr= -0.000019 -0.000018 0.000006 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 6.88D-15 for 3655. Iteration 1 A*A^-1 deviation from orthogonality is 2.06D-15 for 3653 3513. Iteration 1 A^-1*A deviation from unit magnitude is 7.33D-15 for 3655. Iteration 1 A^-1*A deviation from orthogonality is 2.12D-15 for 3658 3551. Error on total polarization charges = 0.01037 SCF Done: E(RwB97XD) = -1794.99735037 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 -0.000002535 0.000008743 0.000000054 2 9 0.000009052 0.000000590 -0.000000422 3 9 -0.000000494 -0.000000603 -0.000002036 4 8 0.000006022 0.000002880 -0.000003023 5 7 0.000004111 0.000006205 -0.000005691 6 7 -0.000001667 -0.000002492 0.000004016 7 7 -0.000000307 -0.000000614 -0.000004798 8 7 -0.000010168 0.000001572 -0.000000595 9 7 -0.000002939 -0.000000559 -0.000003588 10 6 0.000005748 -0.000001101 0.000002354 11 6 -0.000000015 0.000001223 0.000000163 12 6 -0.000001896 -0.000002563 -0.000002687 13 6 0.000001781 -0.000003730 -0.000000684 14 6 -0.000006721 0.000003204 0.000001808 15 6 -0.000004054 0.000001559 -0.000002139 16 6 0.000006494 -0.000004110 0.000001505 17 6 -0.000000195 -0.000003150 -0.000002518 18 6 0.000006190 0.000006040 -0.000000495 19 6 0.000007485 -0.000007986 0.000002377 20 6 -0.000002077 -0.000000583 -0.000001496 21 6 -0.000003481 0.000001933 -0.000001345 22 6 0.000010383 -0.000000092 0.000000201 23 6 -0.000010167 -0.000000690 -0.000002772 24 6 -0.000000072 0.000000219 0.000000280 25 6 0.000004689 -0.000000854 -0.000000394 26 6 -0.000002141 0.000004234 -0.000001675 27 6 -0.000003049 0.000000942 0.000001565 28 6 0.000002269 -0.000002681 0.000003297 29 6 -0.000000542 0.000002644 -0.000003831 30 6 -0.000004051 0.000002315 0.000004126 31 6 -0.000005622 -0.000001309 0.000007600 32 1 0.000002485 -0.000003333 -0.000001989 33 1 0.000004565 -0.000001132 0.000004307 34 1 -0.000001537 -0.000003286 0.000005367 35 1 0.000000386 -0.000000955 0.000003185 36 1 -0.000000461 -0.000000322 0.000003892 37 1 -0.000000515 -0.000001102 -0.000000330 38 1 0.000000062 -0.000002016 0.000000818 39 1 -0.000001640 -0.000003749 -0.000002154 40 1 -0.000001172 -0.000001868 -0.000000562 41 1 -0.000000964 -0.000000129 -0.000001692 42 1 -0.000000729 0.000001532 -0.000002025 43 1 -0.000000226 0.000002212 0.000000092 44 1 0.000003323 0.000000603 0.000001395 45 1 0.000000707 0.000001140 -0.000000080 46 1 -0.000001517 -0.000001358 0.000000755 47 1 -0.000001492 0.000002447 -0.000000906 48 1 -0.000003305 0.000000129 0.000000769 ------------------------------------------------------------------- Cartesian Forces: Max 0.000010383 RMS 0.000003359 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000008342 RMS 0.000002140 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= 3.19D-09 DEPred=-5.16D-11 R=-6.19D+01 Trust test=-6.19D+01 RLast= 4.65D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 ITU= -1 0 0 -1 0 -1 0 0 -1 0 -1 0 0 0 -1 0 0 -1 -1 -1 ITU= 0 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 0 -1 ITU= 0 0 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 ITU= 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 0 -1 -1 Eigenvalues --- 0.00002 0.00202 0.00419 0.00505 0.00514 Eigenvalues --- 0.00779 0.00879 0.01044 0.01241 0.01394 Eigenvalues --- 0.01517 0.01612 0.01703 0.01737 0.01863 Eigenvalues --- 0.01923 0.01962 0.02014 0.02071 0.02143 Eigenvalues --- 0.02175 0.02220 0.02276 0.02318 0.02394 Eigenvalues --- 0.02438 0.02537 0.02742 0.02981 0.03019 Eigenvalues --- 0.03231 0.03550 0.03832 0.04226 0.04245 Eigenvalues --- 0.04617 0.04683 0.05085 0.05195 0.05310 Eigenvalues --- 0.05396 0.05626 0.06037 0.06512 0.06879 Eigenvalues --- 0.07614 0.08126 0.08378 0.09208 0.09831 Eigenvalues --- 0.11055 0.12246 0.12697 0.12780 0.12964 Eigenvalues --- 0.13467 0.13877 0.14491 0.14970 0.15075 Eigenvalues --- 0.15160 0.15659 0.15726 0.15855 0.16433 Eigenvalues --- 0.16842 0.17919 0.18034 0.18587 0.19080 Eigenvalues --- 0.19562 0.20226 0.20515 0.21338 0.21671 Eigenvalues --- 0.21771 0.22122 0.22284 0.22355 0.22714 Eigenvalues --- 0.23004 0.24358 0.24656 0.25815 0.26869 Eigenvalues --- 0.27258 0.27985 0.28115 0.29580 0.29999 Eigenvalues --- 0.30143 0.30856 0.31726 0.32237 0.32310 Eigenvalues --- 0.32532 0.33459 0.33696 0.34385 0.34581 Eigenvalues --- 0.34953 0.35118 0.35254 0.35315 0.35378 Eigenvalues --- 0.35588 0.35602 0.35863 0.36210 0.36338 Eigenvalues --- 0.36510 0.36842 0.37598 0.37900 0.38050 Eigenvalues --- 0.39459 0.39802 0.40891 0.41647 0.42708 Eigenvalues --- 0.43226 0.44355 0.45644 0.45870 0.46276 Eigenvalues --- 0.47443 0.47528 0.48269 0.49381 0.50583 Eigenvalues --- 0.51210 0.51357 0.52078 0.53492 0.56394 Eigenvalues --- 0.59972 0.64529 1.22762 Eigenvalue 1 is 2.11D-05 Eigenvector: D73 D75 D74 D76 D50 1 0.43649 0.40435 0.38507 0.35293 0.13006 D38 D12 D13 D65 D17 1 -0.12976 0.12916 0.12764 0.11949 -0.11303 En-DIIS/RFO-DIIS IScMMF= 0 using points: 268 267 266 265 264 RFO step: Lambda=-2.22984312D-09. DidBck=T Rises=F RFO-DIIS coefs: 0.00596 0.65229 0.20910 0.03775 0.09490 Iteration 1 RMS(Cart)= 0.00009465 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27538 0.00000 0.00001 0.00000 0.00001 3.27539 R2 3.24656 0.00000 0.00001 0.00000 0.00001 3.24657 R3 2.55988 -0.00001 -0.00002 0.00000 -0.00002 2.55986 R4 2.54146 0.00000 0.00000 0.00000 0.00000 2.54146 R5 2.65406 0.00000 0.00000 0.00000 0.00000 2.65407 R6 1.84109 0.00001 0.00001 0.00000 0.00001 1.84110 R7 2.55558 0.00000 0.00000 0.00000 0.00001 2.55559 R8 2.54013 0.00000 -0.00001 0.00000 -0.00001 2.54013 R9 2.73567 0.00000 0.00001 0.00000 0.00002 2.73568 R10 2.49454 0.00000 0.00000 0.00000 0.00000 2.49454 R11 2.56896 0.00000 0.00001 0.00000 0.00001 2.56897 R12 2.49730 0.00000 0.00000 0.00000 0.00000 2.49730 R13 2.46223 -0.00001 -0.00001 0.00000 -0.00001 2.46222 R14 2.60716 0.00000 -0.00001 0.00000 -0.00001 2.60716 R15 2.19182 0.00000 0.00000 0.00000 0.00000 2.19181 R16 2.04249 0.00000 0.00000 0.00000 0.00000 2.04249 R17 2.04182 0.00000 -0.00001 0.00000 -0.00001 2.04181 R18 2.93578 0.00000 0.00001 0.00000 0.00001 2.93579 R19 2.06050 0.00000 -0.00001 0.00000 -0.00001 2.06050 R20 2.06040 0.00000 0.00000 0.00000 0.00000 2.06040 R21 2.95520 0.00001 0.00002 0.00000 0.00002 2.95522 R22 2.88413 0.00000 0.00000 0.00000 0.00000 2.88413 R23 2.90170 0.00000 0.00001 0.00000 0.00001 2.90171 R24 2.84684 0.00000 -0.00001 0.00000 -0.00001 2.84683 R25 2.06380 0.00000 -0.00001 0.00000 -0.00001 2.06379 R26 2.06364 0.00000 0.00001 0.00000 0.00001 2.06364 R27 2.06424 0.00000 0.00000 0.00000 0.00000 2.06424 R28 2.06411 0.00000 0.00000 0.00000 0.00000 2.06410 R29 2.58135 0.00000 0.00000 0.00000 0.00001 2.58135 R30 2.04048 0.00000 0.00001 0.00000 0.00001 2.04049 R31 2.78673 0.00000 0.00000 0.00000 0.00000 2.78674 R32 2.71257 0.00001 0.00002 0.00000 0.00002 2.71258 R33 2.64608 0.00000 0.00000 0.00000 0.00000 2.64609 R34 2.64535 0.00000 0.00001 0.00000 0.00001 2.64535 R35 2.61839 0.00001 0.00001 0.00000 0.00001 2.61841 R36 2.04921 0.00000 0.00000 0.00000 0.00000 2.04922 R37 2.64504 0.00000 -0.00001 0.00000 -0.00001 2.64503 R38 2.04820 0.00000 0.00000 0.00000 0.00000 2.04820 R39 2.64400 0.00000 0.00000 0.00000 0.00000 2.64400 R40 2.61939 0.00000 0.00000 0.00000 0.00000 2.61939 R41 2.04843 0.00000 0.00000 0.00000 0.00000 2.04843 R42 2.04765 0.00000 0.00000 0.00000 0.00000 2.04765 R43 2.63381 0.00000 0.00000 0.00000 0.00000 2.63380 R44 2.63595 -0.00001 -0.00001 0.00000 -0.00001 2.63595 R45 2.61785 0.00000 0.00000 0.00000 0.00000 2.61785 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61716 0.00001 0.00001 0.00000 0.00001 2.61717 R48 2.62745 0.00000 0.00001 0.00000 0.00001 2.62746 R49 2.04687 0.00000 0.00001 0.00000 0.00001 2.04688 R50 2.61596 0.00000 0.00000 0.00000 0.00000 2.61597 R51 2.04730 0.00000 0.00000 0.00000 0.00000 2.04730 A1 1.56333 0.00000 -0.00001 0.00000 -0.00001 1.56332 A2 1.86064 0.00000 0.00000 0.00000 0.00000 1.86063 A3 1.91279 0.00000 0.00000 0.00000 0.00000 1.91279 A4 2.11300 0.00000 -0.00002 0.00000 -0.00002 2.11298 A5 2.25552 0.00000 0.00002 0.00000 0.00002 2.25554 A6 1.78838 0.00000 0.00000 0.00000 0.00000 1.78838 A7 1.78572 0.00000 0.00000 0.00000 0.00000 1.78572 A8 1.95766 0.00000 0.00001 0.00000 0.00001 1.95767 A9 2.00894 0.00000 0.00000 0.00000 0.00000 2.00893 A10 2.12276 0.00000 0.00000 0.00000 0.00000 2.12277 A11 2.15146 0.00000 0.00000 0.00000 0.00000 2.15146 A12 1.92893 0.00000 0.00000 0.00000 0.00000 1.92894 A13 2.14437 0.00000 0.00000 0.00000 0.00000 2.14437 A14 2.20985 0.00000 0.00000 0.00000 0.00000 2.20985 A15 1.95448 0.00001 0.00002 0.00000 0.00002 1.95449 A16 1.90066 0.00000 -0.00001 0.00000 -0.00001 1.90065 A17 1.86028 0.00000 -0.00001 0.00000 -0.00001 1.86028 A18 1.93133 0.00000 0.00000 0.00000 0.00000 1.93134 A19 1.91787 0.00000 0.00001 0.00000 0.00001 1.91787 A20 1.89710 0.00000 -0.00001 0.00000 -0.00001 1.89709 A21 1.91354 0.00000 0.00000 0.00000 0.00000 1.91354 A22 1.92942 0.00000 0.00002 0.00000 0.00002 1.92945 A23 1.86962 0.00000 0.00002 0.00000 0.00002 1.86964 A24 1.91502 0.00000 -0.00001 0.00000 -0.00001 1.91501 A25 1.90812 0.00000 -0.00003 0.00000 -0.00003 1.90809 A26 1.92754 0.00000 0.00000 0.00000 0.00000 1.92754 A27 1.94410 0.00000 0.00002 0.00000 0.00002 1.94412 A28 1.92664 0.00000 -0.00001 0.00000 -0.00001 1.92663 A29 1.88489 0.00000 0.00000 0.00000 0.00000 1.88490 A30 1.91482 0.00000 0.00001 0.00000 0.00001 1.91484 A31 1.90224 0.00000 -0.00001 0.00000 -0.00001 1.90222 A32 1.88997 0.00000 -0.00002 0.00000 -0.00002 1.88995 A33 1.92283 0.00000 0.00001 0.00000 0.00002 1.92285 A34 1.92532 0.00000 -0.00001 0.00000 -0.00001 1.92531 A35 1.92876 0.00000 0.00001 0.00000 0.00001 1.92877 A36 1.89868 0.00000 -0.00001 0.00000 -0.00001 1.89867 A37 1.89666 0.00000 0.00001 0.00000 0.00001 1.89667 A38 1.89085 0.00000 -0.00002 0.00000 -0.00002 1.89083 A39 1.98477 0.00000 0.00000 0.00000 0.00000 1.98477 A40 2.14640 0.00000 -0.00002 0.00000 -0.00002 2.14638 A41 2.15192 0.00000 0.00002 0.00000 0.00002 2.15193 A42 1.92595 0.00000 0.00000 0.00000 0.00000 1.92595 A43 2.10972 0.00000 0.00001 0.00000 0.00001 2.10973 A44 2.24730 0.00000 -0.00001 0.00000 -0.00001 2.24728 A45 1.99295 0.00000 -0.00001 0.00000 0.00000 1.99295 A46 2.08173 0.00001 0.00002 0.00000 0.00002 2.08175 A47 2.20846 0.00000 -0.00002 0.00000 -0.00002 2.20844 A48 2.11338 0.00000 -0.00002 0.00000 -0.00002 2.11336 A49 2.09041 0.00001 0.00002 0.00000 0.00002 2.09043 A50 2.07939 0.00000 0.00000 0.00000 0.00000 2.07939 A51 2.10630 0.00000 0.00000 0.00000 0.00000 2.10630 A52 2.10029 0.00000 0.00000 0.00000 0.00000 2.10029 A53 2.07644 0.00000 0.00000 0.00000 0.00000 2.07645 A54 2.08794 0.00000 0.00000 0.00000 0.00000 2.08794 A55 2.09922 0.00000 0.00000 0.00000 0.00000 2.09921 A56 2.09598 0.00000 0.00001 0.00000 0.00001 2.09599 A57 2.09184 0.00000 0.00000 0.00000 0.00000 2.09185 A58 2.09287 0.00000 -0.00001 0.00000 -0.00001 2.09286 A59 2.09847 0.00000 0.00000 0.00000 0.00000 2.09847 A60 2.08788 0.00000 0.00000 0.00000 0.00000 2.08788 A61 2.09571 0.00000 0.00000 0.00000 0.00000 2.09572 A62 2.09959 0.00000 0.00000 0.00000 0.00000 2.09958 A63 2.10633 0.00000 0.00000 0.00000 0.00000 2.10633 A64 2.08526 0.00000 0.00000 0.00000 0.00000 2.08526 A65 2.09157 0.00000 0.00000 0.00000 0.00000 2.09158 A66 2.09923 0.00001 0.00001 0.00000 0.00001 2.09924 A67 2.13977 -0.00001 -0.00002 0.00000 -0.00002 2.13976 A68 2.04377 0.00000 0.00000 0.00000 0.00000 2.04377 A69 2.09303 0.00000 0.00000 0.00000 0.00000 2.09304 A70 2.08883 0.00000 0.00001 0.00000 0.00001 2.08884 A71 2.10131 0.00000 -0.00001 0.00000 -0.00001 2.10130 A72 2.06890 0.00000 0.00000 0.00000 0.00000 2.06891 A73 2.07604 0.00000 0.00000 0.00000 0.00000 2.07603 A74 2.13824 0.00000 0.00000 0.00000 0.00000 2.13824 A75 2.06201 0.00000 -0.00001 0.00000 -0.00001 2.06201 A76 2.10254 0.00000 0.00000 0.00000 0.00000 2.10255 A77 2.11863 0.00000 0.00000 0.00000 0.00000 2.11863 A78 2.08163 0.00000 0.00000 0.00000 0.00000 2.08163 A79 2.11829 0.00000 -0.00001 0.00000 -0.00001 2.11828 A80 2.08326 0.00000 0.00001 0.00000 0.00001 2.08327 A81 2.08377 0.00000 0.00000 0.00000 0.00000 2.08377 A82 2.05169 0.00000 0.00000 0.00000 0.00000 2.05169 A83 2.14768 0.00000 0.00000 0.00000 0.00000 2.14768 A84 3.14152 0.00000 -0.00002 0.00000 -0.00002 3.14150 A85 3.14192 0.00000 -0.00003 0.00000 -0.00003 3.14189 D1 0.00030 0.00000 -0.00004 0.00000 -0.00005 0.00025 D2 3.12761 0.00000 0.00001 0.00000 0.00001 3.12762 D3 0.00801 0.00000 0.00006 0.00000 0.00006 0.00807 D4 -3.11312 0.00000 0.00003 0.00000 0.00003 -3.11309 D5 1.26430 0.00000 0.00004 0.00001 0.00005 1.26435 D6 -0.84914 0.00000 0.00004 0.00001 0.00005 -0.84909 D7 -2.95015 0.00000 0.00001 0.00001 0.00002 -2.95012 D8 0.00510 0.00000 -0.00002 0.00000 -0.00002 0.00508 D9 3.08668 0.00000 -0.00001 0.00000 -0.00001 3.08667 D10 -0.00611 0.00000 0.00003 0.00000 0.00002 -0.00609 D11 -3.14018 0.00000 0.00003 0.00000 0.00002 -3.14016 D12 -3.08133 0.00000 0.00002 0.00000 0.00001 -3.08132 D13 0.06778 0.00000 0.00002 0.00000 0.00002 0.06780 D14 -1.58267 0.00000 0.00000 0.00001 0.00000 -1.58267 D15 2.55889 0.00000 -0.00001 0.00000 -0.00001 2.55889 D16 0.51517 0.00000 0.00001 0.00000 0.00002 0.51518 D17 1.48591 0.00000 0.00001 0.00000 0.00001 1.48592 D18 -0.65571 0.00000 0.00000 0.00000 0.00000 -0.65571 D19 -2.69944 0.00000 0.00002 0.00000 0.00002 -2.69941 D20 -0.00263 0.00000 0.00001 0.00000 0.00001 -0.00262 D21 3.13196 0.00000 0.00003 0.00000 0.00003 3.13199 D22 -0.00086 0.00000 0.00000 0.00000 0.00000 -0.00086 D23 -3.13532 0.00000 -0.00002 0.00000 -0.00002 -3.13534 D24 0.00414 0.00000 -0.00002 0.00000 -0.00001 0.00412 D25 3.13786 0.00000 -0.00002 0.00000 -0.00002 3.13784 D26 -0.00854 0.00000 0.00001 0.00000 0.00001 -0.00852 D27 -3.13580 0.00000 -0.00004 0.00000 -0.00004 -3.13584 D28 0.01511 0.00000 0.00004 0.00000 0.00004 0.01515 D29 -3.13630 0.00000 0.00000 0.00000 0.00000 -3.13630 D30 0.95265 0.00000 -0.00001 0.00000 -0.00001 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0.00000 0.00003 0.00000 0.00003 -3.13850 D50 2.04342 0.00000 0.00002 0.00000 0.00002 2.04343 D51 -1.06629 0.00000 0.00003 0.00000 0.00003 -1.06626 D52 -2.13103 0.00000 -0.00002 0.00000 -0.00002 -2.13105 D53 1.04244 0.00000 -0.00001 0.00000 -0.00001 1.04244 D54 1.00691 0.00000 0.00012 0.00000 0.00013 1.00704 D55 3.10339 0.00000 0.00012 0.00000 0.00012 3.10351 D56 -1.08926 0.00000 0.00010 0.00000 0.00010 -1.08916 D57 -1.13166 0.00000 0.00011 0.00001 0.00011 -1.13155 D58 0.96482 0.00000 0.00010 0.00001 0.00011 0.96492 D59 3.05535 0.00000 0.00008 0.00001 0.00009 3.05543 D60 3.08487 0.00000 0.00013 0.00000 0.00014 3.08500 D61 -1.10184 0.00000 0.00013 0.00001 0.00013 -1.10171 D62 0.98869 0.00000 0.00011 0.00000 0.00011 0.98880 D63 2.36976 0.00000 -0.00006 -0.00002 -0.00008 2.36968 D64 -0.78748 0.00000 -0.00001 -0.00002 -0.00002 -0.78750 D65 -1.76452 0.00000 -0.00003 -0.00002 -0.00005 -1.76457 D66 1.36143 0.00000 0.00003 -0.00002 0.00001 1.36144 D67 0.30972 0.00000 -0.00005 -0.00002 -0.00007 0.30965 D68 -2.84752 0.00000 0.00001 -0.00001 -0.00001 -2.84753 D69 -0.01459 0.00000 -0.00007 0.00000 -0.00007 -0.01466 D70 3.13767 0.00000 -0.00003 0.00000 -0.00003 3.13763 D71 3.10448 0.00000 -0.00003 0.00000 -0.00003 3.10445 D72 -0.02645 0.00000 0.00000 0.00000 0.00001 -0.02644 D73 2.83198 0.00000 -0.00001 -0.00002 -0.00003 2.83195 D74 -0.30739 0.00000 -0.00002 -0.00001 -0.00003 -0.30743 D75 -0.32077 0.00000 -0.00005 -0.00002 -0.00007 -0.32083 D76 2.82305 0.00000 -0.00006 -0.00001 -0.00007 2.82298 D77 3.13260 0.00000 -0.00001 0.00000 -0.00001 3.13259 D78 -0.02756 0.00000 0.00002 0.00000 0.00002 -0.02754 D79 -0.01121 0.00000 0.00000 0.00000 0.00000 -0.01121 D80 3.11182 0.00000 0.00003 0.00000 0.00003 3.11185 D81 -3.13627 0.00000 0.00004 0.00000 0.00004 -3.13623 D82 -0.00114 0.00000 0.00000 0.00000 0.00000 -0.00115 D83 0.00750 0.00000 0.00003 0.00000 0.00003 0.00753 D84 -3.14056 0.00000 -0.00001 0.00000 -0.00001 -3.14056 D85 0.00732 0.00000 -0.00004 0.00000 -0.00004 0.00728 D86 3.13919 0.00000 0.00002 0.00000 0.00002 3.13921 D87 -3.11596 0.00000 -0.00007 0.00000 -0.00007 -3.11602 D88 0.01591 0.00000 -0.00001 0.00000 -0.00001 0.01590 D89 3.13795 0.00000 0.00003 0.00000 0.00002 3.13797 D90 0.00035 0.00000 0.00005 0.00000 0.00005 0.00040 D91 0.00607 0.00000 -0.00004 0.00000 -0.00004 0.00603 D92 -3.13154 0.00000 -0.00001 0.00000 -0.00001 -3.13155 D93 3.14159 0.00000 0.00001 0.00000 0.00001 -3.14159 D94 0.00313 0.00000 0.00005 0.00000 0.00005 0.00317 D95 -0.00400 0.00000 -0.00002 0.00000 -0.00002 -0.00401 D96 3.14072 0.00000 0.00002 0.00000 0.00002 3.14074 D97 0.00001 0.00000 -0.00002 0.00000 -0.00002 -0.00001 D98 -3.13509 0.00000 0.00002 0.00000 0.00002 -3.13508 D99 3.13847 0.00000 -0.00006 0.00000 -0.00006 3.13841 D100 0.00336 0.00000 -0.00002 0.00000 -0.00002 0.00334 D101 -3.10966 0.00000 0.00001 0.00000 0.00001 -3.10965 D102 0.02719 0.00000 0.00001 0.00000 0.00001 0.02720 D103 0.00176 0.00000 0.00000 0.00000 0.00000 0.00176 D104 3.13861 0.00000 -0.00001 0.00000 -0.00001 3.13861 D105 -0.02218 0.00000 0.00003 0.00000 0.00003 -0.02215 D106 3.10872 0.00000 -0.00001 0.00000 -0.00001 3.10871 D107 -3.13284 0.00000 0.00004 0.00000 0.00004 -3.13280 D108 -0.00194 0.00000 0.00001 0.00000 0.00001 -0.00193 D109 3.13917 0.00000 -0.00001 0.00000 0.00000 3.13917 D110 -0.00042 0.00000 -0.00001 0.00000 -0.00001 -0.00043 D111 0.00235 0.00000 0.00000 0.00000 0.00000 0.00235 D112 -3.13725 0.00000 0.00000 0.00000 0.00000 -3.13725 D113 -3.14043 0.00000 0.00001 0.00000 0.00001 -3.14042 D114 0.00062 0.00000 0.00000 0.00000 0.00000 0.00062 D115 -0.00084 0.00000 0.00001 0.00000 0.00001 -0.00083 D116 3.14021 0.00000 0.00001 0.00000 0.00001 3.14022 D117 0.00069 0.00000 0.00000 0.00000 0.00000 0.00069 D118 3.14117 0.00000 -0.00001 0.00000 -0.00001 3.14116 D119 -3.14035 0.00000 0.00000 0.00000 0.00000 -3.14035 D120 0.00012 0.00000 0.00000 0.00000 0.00000 0.00012 D121 3.13180 0.00000 -0.00004 0.00000 -0.00004 3.13176 D122 0.00072 0.00000 -0.00001 0.00000 0.00000 0.00071 D123 -0.00870 0.00000 -0.00003 0.00000 -0.00003 -0.00873 D124 -3.13978 0.00000 0.00000 0.00000 0.00000 -3.13978 Item Value Threshold Converged? Maximum Force 0.000008 0.000002 NO RMS Force 0.000002 0.000001 NO Maximum Displacement 0.000544 0.000006 NO RMS Displacement 0.000095 0.000004 NO Predicted change in Energy=-3.280618D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992908 7.927676 6.677242 2 9 0 -2.007029 10.812337 2.835651 3 9 0 2.412037 9.469464 -0.000105 4 8 0 1.072977 8.393428 4.471206 5 7 0 1.117255 11.169687 5.084438 6 7 0 2.151763 10.906536 5.914749 7 7 0 2.699668 12.550833 4.462379 8 7 0 -0.511389 7.358180 6.486222 9 7 0 3.789818 4.281928 11.978595 10 6 0 3.071515 11.759306 5.503191 11 6 0 1.464082 12.145299 4.227288 12 6 0 -0.104889 10.396137 5.145310 13 6 0 -0.064491 9.169020 4.193428 14 6 0 -1.365207 8.319445 4.372159 15 6 0 -1.373777 7.104247 3.433527 16 6 0 -1.499390 7.859302 5.800356 17 6 0 -2.209267 7.235643 8.040533 18 6 0 -0.890949 7.007092 7.765323 19 6 0 2.997869 4.744270 11.268435 20 6 0 0.109685 6.428970 8.681390 21 6 0 -0.108384 6.398470 10.064218 22 6 0 0.832840 5.843634 10.916359 23 6 0 2.017523 5.316186 10.389619 24 6 0 2.251282 5.348915 9.010530 25 6 0 1.300594 5.902576 8.167332 26 6 0 0.062450 9.652385 2.751352 27 6 0 1.187977 9.325464 1.997133 28 6 0 1.313257 9.799694 0.701568 29 6 0 0.352940 10.600282 0.105807 30 6 0 -0.775603 10.932588 0.846861 31 6 0 -0.899273 10.457749 2.141291 32 1 0 4.042590 11.816630 5.974292 33 1 0 0.794620 12.524698 3.468798 34 1 0 0.904671 7.946521 5.320409 35 1 0 -2.219806 8.957040 4.135849 36 1 0 -2.757781 7.022022 8.945751 37 1 0 -1.011555 6.825604 10.485832 38 1 0 0.658262 5.825493 11.985914 39 1 0 3.169995 4.940411 8.605430 40 1 0 1.475405 5.924232 7.098177 41 1 0 1.961289 8.705444 2.430142 42 1 0 0.485445 10.953823 -0.909421 43 1 0 -1.558930 11.555862 0.432550 44 1 0 -0.946213 11.045170 4.900704 45 1 0 -0.210288 10.061434 6.177614 46 1 0 -0.494601 6.482330 3.614644 47 1 0 -2.270383 6.502888 3.599933 48 1 0 -1.365060 7.426664 2.389956 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.904187 0.000000 3 F 8.727973 5.419683 0.000000 4 O 4.649187 4.244126 4.789944 0.000000 5 N 5.471846 3.865992 5.515414 2.843524 0.000000 6 N 5.993549 5.175449 6.092489 3.092460 1.352357 7 N 7.660589 5.274620 5.430592 4.464328 2.190560 8 N 2.553184 5.243550 7.421346 2.764461 4.375507 9 N 9.348861 12.642908 13.126236 8.980342 10.105109 10 C 7.268907 5.814132 5.997045 4.048245 2.083779 11 C 6.607222 3.970146 5.092108 3.780079 1.344178 12 C 4.096434 3.020909 5.802494 2.419221 1.447660 13 C 4.035578 2.884008 4.879465 1.404471 2.488592 14 C 2.848912 2.997884 5.891249 2.441316 3.846276 15 C 3.717702 3.808989 5.631738 2.953873 5.045647 16 C 1.733262 4.215162 7.178944 2.944317 4.279956 17 C 1.718012 6.318579 9.539301 4.985347 5.939776 18 C 2.539611 6.326705 8.790613 4.078007 5.342961 19 C 8.191613 11.531795 12.233178 7.951345 9.113973 20 C 3.986077 7.607040 9.482288 4.744753 6.035533 21 C 4.704313 8.679819 10.820080 6.054523 7.004635 22 C 6.078626 9.902056 11.610758 6.935352 7.903103 23 C 6.760625 10.171880 11.196059 6.737151 7.951032 24 C 6.292517 9.279619 9.909405 5.591326 7.112074 25 C 4.975496 7.966991 8.981371 4.462902 6.105760 26 C 5.265210 2.373887 3.622781 2.358821 2.976257 27 C 6.429388 3.622426 2.346917 2.646309 3.596888 28 C 7.599749 4.074808 1.344885 4.030569 4.596177 29 C 7.843550 3.614757 2.351563 4.944225 5.069040 30 C 6.923819 2.342254 3.608204 4.795879 4.647169 31 C 5.599949 1.354619 4.065349 3.685064 3.638043 32 H 8.069469 6.888945 6.622788 4.774535 3.125373 33 H 6.765507 3.343994 4.897324 4.260247 2.133176 34 H 4.127041 4.781728 5.735798 0.974268 3.238776 35 H 2.848851 2.275504 6.230784 3.357461 4.114803 36 H 2.453901 7.229346 10.618161 6.047893 6.865040 37 H 4.432346 8.683910 11.343098 6.555843 7.251066 38 H 6.777331 10.756380 12.649859 7.952177 8.740793 39 H 7.114986 9.724785 9.754079 5.780364 7.444125 40 H 4.914956 7.361389 7.989465 3.627651 5.630116 41 H 6.571670 4.511207 2.587084 2.247753 3.718894 42 H 8.877723 4.500890 2.596523 5.987651 6.030931 43 H 7.363165 2.555095 4.506532 5.765298 5.380628 44 H 4.130837 2.333235 6.146432 3.360555 2.075371 45 H 3.541966 3.867926 6.737302 2.709399 2.045881 46 H 4.208333 4.652229 5.517058 2.615969 5.170077 47 H 3.467260 4.384613 6.609531 3.938440 5.954734 48 H 4.613212 3.474702 4.914457 3.348172 5.237590 6 7 8 9 10 6 N 0.000000 7 N 2.261260 0.000000 8 N 4.473230 6.431989 0.000000 9 N 9.129013 11.227499 7.624295 0.000000 10 C 1.320054 1.359440 5.759641 9.917560 0.000000 11 C 2.203398 1.321513 5.649936 11.283812 2.088243 12 C 2.438241 3.602034 3.345515 9.962232 3.475032 13 C 3.300559 4.376022 2.955633 9.967357 4.273125 14 C 4.630518 5.868219 2.474328 10.036618 5.726812 15 C 5.748330 6.878720 3.182317 10.375277 6.761191 16 C 4.757062 6.436827 1.302951 8.885042 6.015938 17 C 6.083830 8.071683 2.305143 7.760270 7.401911 18 C 5.280945 7.384785 1.379648 6.862052 6.588012 19 C 8.206788 10.361166 6.482050 1.159858 9.080429 20 C 5.645616 7.873073 2.463316 5.387460 6.876472 21 C 6.530621 8.781647 3.726327 4.831208 7.723554 22 C 7.237999 9.493441 4.871028 3.508702 8.325216 23 C 7.162018 9.377507 5.079532 2.595296 8.154868 24 C 6.362461 8.529617 4.247543 3.509268 7.353049 25 C 5.553218 7.738437 2.868483 4.832025 6.673462 26 C 3.993145 4.275925 4.420624 11.308275 4.589794 27 C 4.333172 4.331933 5.187482 11.482004 4.665162 28 C 5.394947 4.861543 6.538543 12.796501 5.476050 29 C 6.088790 5.318975 7.208882 13.881528 6.153514 30 C 5.852661 5.269553 6.681960 13.747358 6.096325 31 C 4.873317 4.766637 5.351281 12.526009 5.363169 32 H 2.099296 2.151366 6.393635 9.637805 1.080837 33 H 3.231557 2.148742 6.124004 12.220111 3.147830 34 H 3.266522 5.015767 1.926263 8.129253 4.389300 35 H 5.106431 6.101082 3.316519 10.930733 6.141694 36 H 6.955576 8.969512 3.347919 7.718634 8.262795 37 H 6.896041 9.101287 4.065795 5.634874 8.114160 38 H 8.056463 10.295685 5.827849 3.491317 9.113706 39 H 6.623534 8.677823 4.887661 3.492281 7.492056 40 H 5.165395 7.235889 2.525479 5.645543 6.256167 41 H 4.125963 4.411599 4.937716 10.681009 4.472393 42 H 7.024824 6.025733 8.283590 14.884019 6.961189 43 H 6.651719 5.946860 7.440754 14.657093 6.869775 44 H 3.262662 3.968829 4.036934 10.875108 4.124939 45 H 2.522415 4.196068 2.737423 9.113447 3.756042 46 H 5.645115 6.910047 3.002225 9.651616 6.643062 47 H 6.656264 7.875459 3.486581 10.576420 7.732282 48 H 6.074679 6.861054 4.184835 11.331555 6.938820 11 12 13 14 15 11 C 0.000000 12 C 2.522697 0.000000 13 C 3.346030 1.553554 0.000000 14 C 4.760570 2.549277 1.563836 0.000000 15 C 5.839153 3.921329 2.560267 1.535516 0.000000 16 C 5.443021 2.968038 2.521213 1.506480 2.487522 17 C 7.220737 4.774876 4.810221 3.917145 4.683995 18 C 6.668211 4.355225 4.256219 3.668890 4.359704 19 C 10.329834 8.891758 8.888880 8.909373 9.277206 20 C 7.372234 5.318676 5.261180 4.931397 5.495155 21 C 8.340770 6.338533 6.491845 6.137530 6.787150 22 C 9.211575 7.410103 7.553886 7.334003 7.902599 23 C 9.215064 7.603507 7.587615 7.528098 7.942625 24 C 8.348049 6.779817 6.569664 6.589197 6.879331 25 C 7.383919 5.594648 5.322126 5.229827 5.568230 26 C 3.218320 2.512410 1.526217 2.538099 3.003517 27 C 3.605730 3.567753 2.533153 3.629266 3.682339 28 C 4.237371 4.702524 3.806445 4.778969 4.684996 29 C 4.539639 5.064373 4.351023 5.133810 5.126161 30 C 4.232510 4.383412 3.849072 4.427626 4.658846 31 C 3.575564 3.107889 2.562996 3.125094 3.625052 32 H 3.131892 4.461680 5.200907 6.636370 7.615712 33 H 1.080477 2.854922 3.538889 4.813010 5.838192 34 H 4.374653 2.655276 1.924543 2.488091 3.075886 35 H 4.872822 2.750071 2.166479 1.092112 2.154498 36 H 8.144691 5.732874 5.869241 4.953818 5.683911 37 H 8.578888 6.487829 6.781068 6.303462 7.067097 38 H 10.039202 8.262388 8.510252 8.263383 8.883002 39 H 8.601667 7.243082 6.914390 7.064453 7.216413 40 H 6.851555 5.129225 4.619253 4.608394 4.789565 41 H 3.912742 3.807843 2.725411 3.871176 3.833181 42 H 5.363127 6.108951 5.433877 6.185463 6.094025 43 H 4.887338 5.066488 4.698357 5.102200 5.371873 44 H 2.733733 1.090368 2.190345 2.807933 4.226854 45 H 3.309045 1.090315 2.180517 2.761889 4.198652 46 H 6.023371 4.220510 2.781778 2.169511 1.092032 47 H 6.795337 4.715394 3.510905 2.171532 1.092349 48 H 5.800462 4.242380 2.824853 2.173980 1.092277 16 17 18 19 20 16 C 0.000000 17 C 2.431310 0.000000 18 C 2.226558 1.365993 0.000000 19 C 7.734898 6.613664 5.702198 0.000000 20 C 3.596572 2.537510 1.474677 4.227602 0.000000 21 C 4.716932 3.034777 2.503547 3.719586 1.400249 22 C 5.972914 4.411630 3.775462 2.453550 2.420879 23 C 6.316443 5.202718 4.266768 1.435438 2.792164 24 C 5.538484 4.939345 3.764798 2.453797 2.421010 25 C 4.155871 3.756630 2.486851 3.720115 1.399861 26 C 3.866641 6.243138 5.748604 10.258995 6.749666 27 C 4.882221 7.240946 6.555059 10.498575 7.364216 28 C 6.137894 8.534807 7.909095 11.834437 8.745738 29 C 6.585741 8.991416 8.551401 12.879937 9.539373 30 C 5.874186 8.214116 7.955372 12.694233 9.079986 31 C 4.527783 6.848292 6.598245 11.451476 7.747384 32 H 6.812066 8.021253 7.118937 8.895935 7.198819 33 H 5.697769 7.609086 7.193417 11.234932 8.049730 34 H 2.453052 4.195358 3.175592 7.072121 3.772421 35 H 2.120050 4.267303 4.329116 9.790063 5.699089 36 H 3.489713 1.079779 2.208777 6.611393 2.940061 37 H 4.822884 2.753568 2.729222 4.584745 2.161136 38 H 6.859517 5.077133 4.648615 2.675365 3.403675 39 H 6.179929 5.875683 4.633381 2.675761 3.403979 40 H 3.778656 4.023014 2.686504 4.593610 2.150934 41 H 4.904141 7.143552 6.283615 9.740678 6.905713 42 H 7.650931 10.059225 9.629244 13.898597 10.611275 43 H 6.517778 8.773176 8.654887 13.585970 9.854575 44 H 3.356357 5.095716 4.951280 9.788009 6.059522 45 H 2.579437 3.930836 3.509006 8.030004 4.423355 46 H 2.771821 4.805835 4.202452 8.590617 5.102933 47 H 2.697433 4.501065 4.416733 9.468533 5.611719 48 H 3.440356 5.716484 5.412522 10.249769 6.538533 21 22 23 24 25 21 C 0.000000 22 C 1.385601 0.000000 23 C 2.407635 1.399689 0.000000 24 C 2.789237 2.426707 1.399143 0.000000 25 C 2.414395 2.789160 2.407572 1.386121 0.000000 26 C 8.005945 9.042534 8.998225 7.904944 6.702753 27 C 8.679038 9.581328 9.337895 8.132115 7.056925 28 C 10.062236 10.964632 10.698419 9.472496 8.421717 29 C 10.818410 11.820492 11.681151 10.510692 9.378415 30 C 10.293836 11.396461 11.419709 10.343351 9.121453 31 C 8.937338 10.064397 10.147822 9.122095 7.867794 32 H 7.957043 8.390661 8.114911 7.366062 6.877790 33 H 9.046859 10.005211 10.067567 9.182839 8.135400 34 H 5.091803 5.978457 5.818419 4.709343 3.526958 35 H 6.793375 8.061468 8.385727 7.534700 6.162453 36 H 2.942633 4.261978 5.272396 5.281495 4.281297 37 H 1.084398 2.133403 3.385692 3.873400 3.401978 38 H 2.146850 1.083862 2.157578 3.408482 3.872997 39 H 3.873211 3.408592 2.157019 1.083981 2.147638 40 H 3.395687 3.872712 3.390753 2.142445 1.083569 41 H 8.239222 9.026584 8.651214 7.392691 6.419340 42 H 11.896412 12.887350 12.720005 11.529900 10.419549 43 H 11.021424 12.176221 12.282825 11.252806 9.998168 44 H 6.996832 8.149179 8.469544 7.717640 6.493479 45 H 5.341664 6.429126 6.724694 6.024332 4.851581 46 H 6.461672 7.448830 7.319218 6.159552 4.928063 47 H 6.817046 7.974628 8.117526 7.145044 5.828669 48 H 7.844152 8.946301 8.938154 7.824766 6.542678 26 27 28 29 30 26 C 0.000000 27 C 1.393749 0.000000 28 C 2.405792 1.385308 0.000000 29 C 2.825208 2.428901 1.384949 0.000000 30 C 2.443018 2.785968 2.380734 1.390394 0.000000 31 C 1.394882 2.378963 2.720502 2.394065 1.384310 32 H 5.559929 5.492951 6.270479 7.037907 7.091337 33 H 3.049752 3.543391 3.918188 3.899765 3.446007 34 H 3.196774 3.609142 4.993484 5.876983 5.634940 35 H 2.758446 4.040152 4.998688 5.055739 4.099506 36 H 7.296786 8.316138 9.604966 10.031208 9.209428 37 H 8.304599 9.118402 10.487221 11.129015 10.480112 38 H 10.013852 10.597459 11.981643 12.807372 12.337621 39 H 8.132020 8.174758 9.462089 10.593088 10.567370 40 H 5.898343 6.137723 7.480782 8.486377 8.320433 41 H 2.146034 1.081635 2.145996 3.402901 3.867496 42 H 3.908187 3.404873 2.147690 1.083161 2.162226 43 H 3.410123 3.868862 3.377270 2.162207 1.083386 44 H 2.752628 3.992853 4.928403 4.987660 4.058993 45 H 3.461355 4.469140 5.690060 6.121635 5.430968 46 H 3.332391 3.678427 4.770667 5.476111 5.248274 47 H 4.010178 4.743011 5.666738 5.989939 5.425496 48 H 2.668750 3.205894 3.956679 4.270915 3.875578 31 32 33 34 35 31 C 0.000000 32 H 6.400037 0.000000 33 H 2.983929 4.162712 0.000000 34 H 4.434780 5.025121 4.939664 0.000000 35 H 2.823862 7.125639 4.718041 3.490944 0.000000 36 H 7.845951 8.835320 8.537917 5.235586 5.212377 37 H 9.101454 8.414791 9.218499 5.622275 6.806261 38 H 10.990920 9.137122 10.836938 6.999174 8.928236 39 H 9.422581 7.413952 9.463023 4.995973 8.072200 40 H 7.124787 6.524868 7.563201 2.752426 5.623868 41 H 3.367020 5.154832 4.126333 3.169550 4.522642 42 H 3.386795 7.796360 4.661764 6.930397 6.063025 43 H 2.135601 7.883903 3.961899 6.556511 4.572204 44 H 2.821635 5.160998 2.696268 3.633668 2.562680 45 H 4.113839 4.605326 3.796735 2.539840 3.070286 46 H 4.258930 7.389777 6.180095 2.647915 3.061401 47 H 4.432663 8.586446 6.758227 3.889097 2.512493 48 H 3.076730 7.833387 5.640751 3.742925 2.474022 36 37 38 39 40 36 H 0.000000 37 H 2.336609 0.000000 38 H 4.726905 2.457388 0.000000 39 H 6.291856 4.957340 4.303470 0.000000 40 H 4.747477 4.298098 4.956556 2.472114 0.000000 41 H 8.219288 8.790093 10.065027 7.332845 5.455435 42 H 11.095134 12.212085 13.878736 11.571530 9.507809 43 H 9.719441 11.124003 13.085614 11.529218 9.238670 44 H 5.985809 7.000191 8.945366 8.242344 6.075946 45 H 4.836355 5.447327 7.241128 6.598899 4.561297 46 H 5.816696 6.899153 8.475771 6.380808 4.040717 47 H 5.393034 7.007453 8.908451 7.556059 5.157856 48 H 6.714302 8.125851 9.936800 8.085808 5.700253 41 42 43 44 45 41 H 0.000000 42 H 4.287891 0.000000 43 H 4.950474 2.518493 0.000000 44 H 4.475663 5.984609 4.538791 0.000000 45 H 4.538502 7.176801 6.087520 1.771954 0.000000 46 H 3.518050 6.435985 6.082700 4.762081 4.411308 47 H 4.911895 6.909391 6.005915 4.906908 4.853007 48 H 3.563916 5.172148 4.573762 4.424124 4.756245 46 47 48 46 H 0.000000 47 H 1.775962 0.000000 48 H 1.774634 1.771162 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2319118 0.0729734 0.0655470 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.4769436286 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4344874200 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-13308.chk" B after Tr= 0.000043 0.000026 -0.000016 Rot= 1.000000 -0.000001 0.000001 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 6.33D-15 for 3662. Iteration 1 A*A^-1 deviation from orthogonality is 3.32D-15 for 1639 136. Iteration 1 A^-1*A deviation from unit magnitude is 5.55D-15 for 3662. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 3673 3672. Error on total polarization charges = 0.01037 SCF Done: E(RwB97XD) = -1794.99735037 A.U. after 5 cycles NFock= 5 Conv=0.57D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000163 0.000001716 0.000001253 2 9 0.000000641 0.000001727 0.000001254 3 9 -0.000001754 -0.000000468 -0.000000662 4 8 -0.000000637 -0.000000259 -0.000000339 5 7 0.000001419 -0.000000865 0.000000558 6 7 0.000001429 -0.000001422 -0.000000470 7 7 0.000002501 -0.000001391 -0.000000531 8 7 -0.000000386 0.000000400 -0.000000077 9 7 -0.000000108 -0.000003232 -0.000001997 10 6 0.000001973 -0.000001446 -0.000000609 11 6 0.000001558 -0.000000482 -0.000000056 12 6 0.000001687 0.000000595 0.000000526 13 6 0.000000126 0.000000362 0.000000373 14 6 -0.000000451 0.000001233 0.000000639 15 6 -0.000001776 0.000001189 0.000000484 16 6 -0.000000439 0.000001210 0.000000623 17 6 0.000000322 0.000001448 0.000000758 18 6 -0.000000281 0.000000353 0.000000684 19 6 -0.000000107 -0.000002268 -0.000001725 20 6 -0.000000033 -0.000000202 -0.000000294 21 6 0.000000532 -0.000000743 -0.000000199 22 6 0.000000352 -0.000000850 -0.000000780 23 6 -0.000000102 -0.000001926 -0.000001391 24 6 -0.000000745 -0.000001734 -0.000001101 25 6 -0.000000258 -0.000000788 -0.000000353 26 6 -0.000000133 0.000000893 -0.000000012 27 6 -0.000000987 -0.000000039 -0.000000137 28 6 -0.000000797 -0.000000140 -0.000000215 29 6 -0.000000791 0.000000768 0.000000246 30 6 -0.000000405 0.000001291 0.000000914 31 6 -0.000000312 0.000001179 0.000000952 32 1 0.000002090 -0.000002460 -0.000001101 33 1 0.000001764 0.000000052 0.000000386 34 1 -0.000000325 -0.000000414 -0.000000214 35 1 -0.000000263 0.000001825 0.000001078 36 1 0.000000379 0.000001454 0.000000926 37 1 0.000000995 0.000000129 0.000000386 38 1 0.000000851 -0.000001125 -0.000000386 39 1 -0.000000972 -0.000002193 -0.000001635 40 1 -0.000000943 -0.000001082 -0.000000858 41 1 -0.000001184 -0.000000542 -0.000000675 42 1 -0.000000955 0.000000835 0.000000147 43 1 -0.000000084 0.000001948 0.000001167 44 1 0.000001222 0.000000921 0.000000758 45 1 0.000001176 0.000000240 0.000000400 46 1 -0.000002065 0.000000841 0.000000069 47 1 -0.000001967 0.000001976 0.000000777 48 1 -0.000001922 0.000001486 0.000000459 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003232 RMS 0.000001089 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000000578 RMS 0.000000112 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= -3.17D-09 DEPred=-3.28D-09 R= 9.66D-01 Trust test= 9.66D-01 RLast= 4.82D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 ITU= 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 0 0 -1 0 0 -1 -1 ITU= -1 0 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 0 ITU= -1 0 0 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 ITU= 0 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 0 -1 Eigenvalues --- 0.00072 0.00224 0.00427 0.00632 0.00675 Eigenvalues --- 0.00869 0.00917 0.01005 0.01369 0.01436 Eigenvalues --- 0.01494 0.01657 0.01746 0.01830 0.01888 Eigenvalues --- 0.01974 0.02015 0.02043 0.02094 0.02151 Eigenvalues --- 0.02233 0.02283 0.02312 0.02377 0.02408 Eigenvalues --- 0.02455 0.02670 0.02725 0.02867 0.03281 Eigenvalues --- 0.03467 0.03577 0.03721 0.04183 0.04391 Eigenvalues --- 0.04509 0.04897 0.04932 0.05308 0.05492 Eigenvalues --- 0.05610 0.05875 0.06495 0.06940 0.07071 Eigenvalues --- 0.07961 0.08380 0.08548 0.09734 0.10690 Eigenvalues --- 0.10899 0.12539 0.12906 0.13158 0.13487 Eigenvalues --- 0.13753 0.14194 0.14582 0.14703 0.15175 Eigenvalues --- 0.15518 0.15685 0.15740 0.15889 0.16617 Eigenvalues --- 0.16956 0.18144 0.18336 0.19033 0.19622 Eigenvalues --- 0.20111 0.20441 0.20843 0.21107 0.21613 Eigenvalues --- 0.21808 0.22182 0.22505 0.22907 0.23007 Eigenvalues --- 0.23422 0.23611 0.24455 0.25243 0.26170 Eigenvalues --- 0.27677 0.28406 0.28929 0.29266 0.30401 Eigenvalues --- 0.31317 0.31381 0.31997 0.32152 0.32740 Eigenvalues --- 0.33315 0.33736 0.34201 0.34444 0.34857 Eigenvalues --- 0.35133 0.35223 0.35349 0.35381 0.35587 Eigenvalues --- 0.35734 0.35785 0.36045 0.36383 0.36554 Eigenvalues --- 0.37174 0.37675 0.38300 0.38370 0.38909 Eigenvalues --- 0.39062 0.40626 0.41895 0.42578 0.42867 Eigenvalues --- 0.44203 0.45831 0.46042 0.46469 0.46617 Eigenvalues --- 0.47100 0.47545 0.47880 0.50035 0.50559 Eigenvalues --- 0.51461 0.52750 0.53061 0.54838 0.58192 Eigenvalues --- 0.60605 0.63742 1.22515 En-DIIS/RFO-DIIS IScMMF= 0 using points: 269 268 267 266 265 RFO step: Lambda=-7.82525632D-12. DidBck=T Rises=F RFO-DIIS coefs: 0.49325 0.00702 0.47596 0.01845 0.00532 Iteration 1 RMS(Cart)= 0.00003414 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27539 0.00000 0.00000 -0.00001 -0.00001 3.27539 R2 3.24657 0.00000 0.00000 0.00000 0.00000 3.24657 R3 2.55986 0.00000 0.00000 0.00000 0.00000 2.55986 R4 2.54146 0.00000 0.00000 -0.00001 -0.00001 2.54146 R5 2.65407 0.00000 0.00000 -0.00001 -0.00001 2.65406 R6 1.84110 0.00000 0.00000 0.00001 0.00001 1.84111 R7 2.55559 0.00000 0.00000 -0.00001 -0.00001 2.55558 R8 2.54013 0.00000 0.00000 0.00000 0.00000 2.54013 R9 2.73568 0.00000 0.00000 -0.00001 -0.00001 2.73567 R10 2.49454 0.00000 0.00000 0.00000 0.00000 2.49454 R11 2.56897 0.00000 0.00000 0.00000 0.00000 2.56897 R12 2.49730 0.00000 0.00000 0.00000 0.00000 2.49730 R13 2.46222 0.00000 0.00000 0.00000 0.00000 2.46222 R14 2.60716 0.00000 0.00000 0.00000 0.00000 2.60715 R15 2.19181 0.00000 0.00000 0.00000 0.00000 2.19182 R16 2.04249 0.00000 0.00000 0.00000 0.00000 2.04248 R17 2.04181 0.00000 0.00000 0.00000 0.00000 2.04181 R18 2.93579 0.00000 0.00000 0.00001 0.00001 2.93580 R19 2.06050 0.00000 0.00000 0.00000 0.00000 2.06050 R20 2.06040 0.00000 0.00000 0.00000 0.00000 2.06040 R21 2.95522 0.00000 0.00000 0.00000 0.00000 2.95522 R22 2.88413 0.00000 0.00000 0.00000 0.00000 2.88413 R23 2.90171 0.00000 0.00000 0.00000 0.00000 2.90171 R24 2.84683 0.00000 0.00000 0.00000 0.00000 2.84683 R25 2.06379 0.00000 0.00000 0.00000 0.00000 2.06379 R26 2.06364 0.00000 0.00000 0.00000 0.00000 2.06364 R27 2.06424 0.00000 0.00000 0.00000 0.00000 2.06424 R28 2.06410 0.00000 0.00000 0.00000 0.00000 2.06411 R29 2.58135 0.00000 0.00000 0.00000 0.00000 2.58135 R30 2.04049 0.00000 0.00000 0.00000 0.00000 2.04049 R31 2.78674 0.00000 0.00000 0.00000 0.00000 2.78673 R32 2.71258 0.00000 0.00000 0.00000 -0.00001 2.71258 R33 2.64609 0.00000 0.00000 0.00000 0.00000 2.64608 R34 2.64535 0.00000 0.00000 0.00000 0.00000 2.64535 R35 2.61841 0.00000 0.00000 0.00000 0.00000 2.61841 R36 2.04922 0.00000 0.00000 0.00000 0.00000 2.04922 R37 2.64503 0.00000 0.00000 0.00000 0.00000 2.64503 R38 2.04820 0.00000 0.00000 0.00000 0.00000 2.04820 R39 2.64400 0.00000 0.00000 -0.00001 -0.00001 2.64399 R40 2.61939 0.00000 0.00000 0.00000 0.00000 2.61939 R41 2.04843 0.00000 0.00000 0.00000 0.00000 2.04843 R42 2.04765 0.00000 0.00000 0.00000 0.00000 2.04765 R43 2.63380 0.00000 0.00000 0.00000 0.00000 2.63380 R44 2.63595 0.00000 0.00000 0.00000 0.00000 2.63595 R45 2.61785 0.00000 0.00000 0.00000 0.00000 2.61785 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61717 0.00000 0.00000 0.00000 0.00000 2.61717 R48 2.62746 0.00000 0.00000 0.00000 0.00000 2.62747 R49 2.04688 0.00000 0.00000 0.00000 0.00000 2.04688 R50 2.61597 0.00000 0.00000 0.00000 0.00000 2.61597 R51 2.04730 0.00000 0.00000 0.00000 0.00000 2.04730 A1 1.56332 0.00000 0.00000 0.00000 0.00000 1.56333 A2 1.86063 0.00000 0.00000 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0.00002 -3.13977 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000189 0.000006 NO RMS Displacement 0.000034 0.000004 NO Predicted change in Energy=-2.087255D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992925 7.927642 6.677230 2 9 0 -2.007033 10.812326 2.835665 3 9 0 2.412039 9.469483 -0.000096 4 8 0 1.072961 8.393402 4.471199 5 7 0 1.117262 11.169655 5.084442 6 7 0 2.151758 10.906488 5.914754 7 7 0 2.699693 12.550776 4.462379 8 7 0 -0.511401 7.358175 6.486217 9 7 0 3.789850 4.282027 11.978602 10 6 0 3.071522 11.759250 5.503199 11 6 0 1.464099 12.145261 4.227289 12 6 0 -0.104888 10.396122 5.145307 13 6 0 -0.064499 9.168999 4.193424 14 6 0 -1.365221 8.319434 4.372153 15 6 0 -1.373802 7.104236 3.433521 16 6 0 -1.499407 7.859292 5.800349 17 6 0 -2.209277 7.235621 8.040524 18 6 0 -0.890959 7.007085 7.765317 19 6 0 2.997895 4.744339 11.268428 20 6 0 0.109681 6.428976 8.681383 21 6 0 -0.108388 6.398471 10.064210 22 6 0 0.832844 5.843650 10.916350 23 6 0 2.017536 5.316221 10.389610 24 6 0 2.251298 5.348959 9.010525 25 6 0 1.300599 5.902603 8.167328 26 6 0 0.062444 9.652372 2.751354 27 6 0 1.187971 9.325455 1.997134 28 6 0 1.313264 9.799711 0.701579 29 6 0 0.352959 10.600325 0.105834 30 6 0 -0.775586 10.932626 0.846888 31 6 0 -0.899273 10.457753 2.141304 32 1 0 4.042598 11.816550 5.974297 33 1 0 0.794639 12.524669 3.468799 34 1 0 0.904647 7.946499 5.320407 35 1 0 -2.219815 8.957037 4.135842 36 1 0 -2.757796 7.021999 8.945739 37 1 0 -1.011567 6.825587 10.485825 38 1 0 0.658264 5.825506 11.985906 39 1 0 3.170020 4.940480 8.605422 40 1 0 1.475416 5.924264 7.098173 41 1 0 1.961273 8.705415 2.430130 42 1 0 0.485478 10.953900 -0.909382 43 1 0 -1.558898 11.555923 0.432584 44 1 0 -0.946196 11.045171 4.900685 45 1 0 -0.210306 10.061419 6.177608 46 1 0 -0.494639 6.482305 3.614647 47 1 0 -2.270419 6.502894 3.599927 48 1 0 -1.365079 7.426652 2.389949 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.904183 0.000000 3 F 8.727978 5.419683 0.000000 4 O 4.649186 4.244117 4.789944 0.000000 5 N 5.471860 3.865992 5.515393 2.843521 0.000000 6 N 5.993551 5.175442 6.092470 3.092452 1.352353 7 N 7.660602 5.274626 5.430544 4.464313 2.190559 8 N 2.553182 5.243530 7.421347 2.764453 4.375488 9 N 9.348854 12.642862 13.126205 8.980311 10.105028 10 C 7.268911 5.814131 5.997017 4.048234 2.083774 11 C 6.607237 3.970149 5.092069 3.780070 1.344179 12 C 4.096454 3.020899 5.802479 2.419223 1.447656 13 C 4.035584 2.884003 4.879462 1.404466 2.488592 14 C 2.848912 2.997871 5.891254 2.441314 3.846275 15 C 3.717688 3.808983 5.631759 2.953875 5.045649 16 C 1.733259 4.215146 7.178948 2.944315 4.279951 17 C 1.718013 6.318567 9.539301 4.985341 5.939773 18 C 2.539610 6.326686 8.790611 4.077998 5.342942 19 C 8.191607 11.531750 12.233145 7.951311 9.113898 20 C 3.986075 7.607014 9.482279 4.744737 6.035498 21 C 4.704311 8.679794 10.820070 6.054511 7.004605 22 C 6.078624 9.902027 11.610742 6.935334 7.903061 23 C 6.760621 10.171844 11.196035 6.737124 7.950974 24 C 6.292515 9.279583 9.909382 5.591295 7.112008 25 C 4.975492 7.966959 8.981356 4.462876 6.105705 26 C 5.265214 2.373886 3.622778 2.358817 2.976254 27 C 6.429391 3.622425 2.346916 2.646309 3.596880 28 C 7.599757 4.074810 1.344882 4.030569 4.596156 29 C 7.843559 3.614759 2.351560 4.944222 5.069007 30 C 6.923828 2.342256 3.608203 4.795875 4.647141 31 C 5.599952 1.354618 4.065349 3.685060 3.638032 32 H 8.069467 6.888941 6.622751 4.774515 3.125366 33 H 6.765524 3.344001 4.897283 4.260239 2.133178 34 H 4.127032 4.781714 5.735806 0.974272 3.238768 35 H 2.848860 2.275486 6.230783 3.357458 4.114803 36 H 2.453897 7.229332 10.618161 6.047889 6.865037 37 H 4.432347 8.683893 11.343095 6.555839 7.251054 38 H 6.777330 10.756352 12.649844 7.952163 8.740756 39 H 7.114981 9.724740 9.754043 5.780322 7.444041 40 H 4.914955 7.361357 7.989447 3.627616 5.630054 41 H 6.571671 4.511206 2.587082 2.247757 3.718898 42 H 8.877737 4.500892 2.596523 5.987650 6.030890 43 H 7.363183 2.555105 4.506527 5.765296 5.380596 44 H 4.130883 2.333216 6.146397 3.360555 2.075360 45 H 3.541976 3.867904 6.737293 2.709407 2.045883 46 H 4.208307 4.652229 5.517098 2.615978 5.170084 47 H 3.467235 4.384596 6.609556 3.938442 5.954731 48 H 4.613205 3.474703 4.914478 3.348171 5.237593 6 7 8 9 10 6 N 0.000000 7 N 2.261263 0.000000 8 N 4.473200 6.431964 0.000000 9 N 9.128914 11.227388 7.624286 0.000000 10 C 1.320055 1.359439 5.759612 9.917444 0.000000 11 C 2.203401 1.321516 5.649917 11.283724 2.088243 12 C 2.438231 3.602027 3.345507 9.962181 3.475023 13 C 3.300551 4.376015 2.955623 9.967321 4.273117 14 C 4.630508 5.868213 2.474327 10.036607 5.726804 15 C 5.748323 6.878715 3.182322 10.375287 6.761185 16 C 4.757047 6.436818 1.302953 8.885036 6.015925 17 C 6.083813 8.071677 2.305140 7.760263 7.401896 18 C 5.280914 7.384761 1.379646 6.862046 6.587982 19 C 8.206695 10.361065 6.482039 1.159859 9.080322 20 C 5.645567 7.873029 2.463312 5.387456 6.876421 21 C 6.530579 8.781610 3.726323 4.831200 7.723509 22 C 7.237944 9.493387 4.871023 3.508692 8.325155 23 C 7.161943 9.377429 5.079525 2.595294 8.154784 24 C 6.362376 8.529528 4.247538 3.509269 7.352954 25 C 5.553145 7.738366 2.868478 4.832023 6.673384 26 C 3.993137 4.275914 4.420616 11.308239 4.589786 27 C 4.333163 4.331909 5.187478 11.481971 4.665149 28 C 5.394926 4.861499 6.538543 12.796467 5.476022 29 C 6.088758 5.318920 7.208880 13.881489 6.153474 30 C 5.852631 5.269512 6.681955 13.747317 6.096292 31 C 4.873303 4.766623 5.351271 12.525969 5.363156 32 H 2.099294 2.151366 6.393598 9.637666 1.080836 33 H 3.231560 2.148748 6.123987 12.220032 3.147832 34 H 3.266507 5.015752 1.926248 8.129225 4.389285 35 H 5.106422 6.101078 3.316520 10.930722 6.141686 36 H 6.955562 8.969508 3.347918 7.718637 8.262782 37 H 6.896018 9.101271 4.065794 5.634863 8.114136 38 H 8.056413 10.295637 5.827845 3.491304 9.113650 39 H 6.623429 8.677708 4.887652 3.492290 7.491937 40 H 5.165314 7.235808 2.525476 5.645541 6.256081 41 H 4.125968 4.411587 4.937713 10.680981 4.472394 42 H 7.024783 6.025661 8.283593 14.883981 6.961136 43 H 6.651686 5.946813 7.440754 14.657053 6.869736 44 H 3.262651 3.968812 4.036942 10.875070 4.124923 45 H 2.522415 4.196070 2.737413 9.113404 3.756042 46 H 5.645113 6.910047 3.002223 9.651622 6.643062 47 H 6.656254 7.875450 3.486591 10.576450 7.732273 48 H 6.074673 6.861049 4.184838 11.331558 6.938815 11 12 13 14 15 11 C 0.000000 12 C 2.522690 0.000000 13 C 3.346026 1.553558 0.000000 14 C 4.760566 2.549282 1.563836 0.000000 15 C 5.839151 3.921335 2.560269 1.535517 0.000000 16 C 5.443015 2.968041 2.521210 1.506480 2.487522 17 C 7.220735 4.774882 4.810218 3.917145 4.683990 18 C 6.668193 4.355219 4.256210 3.668889 4.359706 19 C 10.329754 8.891710 8.888844 8.909360 9.277209 20 C 7.372199 5.318657 5.261163 4.931393 5.495158 21 C 8.340741 6.338519 6.491831 6.137527 6.787150 22 C 9.211533 7.410080 7.553867 7.333998 7.902601 23 C 9.215003 7.603472 7.587587 7.528089 7.942628 24 C 8.347979 6.779777 6.569633 6.589190 6.879340 25 C 7.383862 5.594614 5.322099 5.229820 5.568238 26 C 3.218310 2.512404 1.526215 2.538098 3.003523 27 C 3.605710 3.567745 2.533150 3.629267 3.682350 28 C 4.237333 4.702508 3.806444 4.778976 4.685020 29 C 4.539587 5.064347 4.351019 5.133818 5.126192 30 C 4.232467 4.383386 3.849069 4.427632 4.658873 31 C 3.575548 3.107874 2.562993 3.125092 3.625062 32 H 3.131892 4.461668 5.200892 6.636354 7.615697 33 H 1.080478 2.854915 3.538887 4.813008 5.838191 34 H 4.374642 2.655272 1.924536 2.488085 3.075887 35 H 4.872819 2.750073 2.166480 1.092113 2.154499 36 H 8.144691 5.732880 5.869238 4.953816 5.683903 37 H 8.578877 6.487829 6.781064 6.303462 7.067097 38 H 10.039165 8.262368 8.510236 8.263378 8.883003 39 H 8.601575 7.243028 6.914348 7.064440 7.216421 40 H 6.851489 5.129186 4.619221 4.608388 4.789577 41 H 3.912736 3.807847 2.725411 3.871175 3.833183 42 H 5.363061 6.108921 5.433874 6.185476 6.094067 43 H 4.887291 5.066463 4.698357 5.102213 5.371909 44 H 2.733713 1.090369 2.190349 2.807947 4.226865 45 H 3.309045 1.090314 2.180518 2.761885 4.198651 46 H 6.023376 4.220520 2.781785 2.169510 1.092031 47 H 6.795331 4.715395 3.510903 2.171528 1.092348 48 H 5.800460 4.242385 2.824856 2.173981 1.092278 16 17 18 19 20 16 C 0.000000 17 C 2.431309 0.000000 18 C 2.226559 1.365990 0.000000 19 C 7.734890 6.613659 5.702191 0.000000 20 C 3.596571 2.537507 1.474675 4.227597 0.000000 21 C 4.716930 3.034774 2.503544 3.719581 1.400248 22 C 5.972912 4.411628 3.775459 2.453545 2.420878 23 C 6.316439 5.202715 4.266763 1.435435 2.792162 24 C 5.538482 4.939344 3.764797 2.453793 2.421011 25 C 4.155869 3.756626 2.486848 3.720109 1.399859 26 C 3.866638 6.243134 5.748595 10.258957 6.749649 27 C 4.882221 7.240943 6.555054 10.498540 7.364203 28 C 6.137899 8.534809 7.909093 11.834402 8.745727 29 C 6.585744 8.991418 8.551397 12.879897 9.539360 30 C 5.874187 8.214116 7.955365 12.694193 9.079971 31 C 4.527778 6.848287 6.598235 11.451437 7.747365 32 H 6.812046 8.021231 7.118897 8.895808 7.198757 33 H 5.697764 7.609087 7.193403 11.234860 8.049700 34 H 2.453044 4.195343 3.175576 7.072090 3.772401 35 H 2.120051 4.267309 4.329118 9.790051 5.699087 36 H 3.489711 1.079779 2.208778 6.611398 2.940066 37 H 4.822885 2.753567 2.729222 4.584740 2.161136 38 H 6.859515 5.077131 4.648612 2.675363 3.403674 39 H 6.179923 5.875680 4.633377 2.675761 3.403978 40 H 3.778656 4.023014 2.686505 4.593603 2.150934 41 H 4.904141 7.143549 6.283611 9.740647 6.905702 42 H 7.650939 10.059231 9.629244 13.898559 10.611265 43 H 6.517786 8.773184 8.654886 13.585932 9.854564 44 H 3.356376 5.095746 4.951294 9.787976 6.059522 45 H 2.579432 3.930836 3.508998 8.029964 4.423338 46 H 2.771813 4.805815 4.202443 8.590616 5.102927 47 H 2.697431 4.501059 4.416740 9.468555 5.611732 48 H 3.440357 5.716482 5.412523 10.249767 6.538533 21 22 23 24 25 21 C 0.000000 22 C 1.385601 0.000000 23 C 2.407634 1.399689 0.000000 24 C 2.789237 2.426706 1.399140 0.000000 25 C 2.414392 2.789156 2.407567 1.386121 0.000000 26 C 8.005930 9.042513 8.998196 7.904914 6.702728 27 C 8.679026 9.581310 9.337869 8.132087 7.056904 28 C 10.062226 10.964615 10.698394 9.472470 8.421699 29 C 10.818395 11.820470 11.681122 10.510664 9.378395 30 C 10.293820 11.396438 11.419679 10.343322 9.121431 31 C 8.937321 10.064374 10.147791 9.122065 7.867769 32 H 7.956988 8.390587 8.114810 7.365947 6.877697 33 H 9.046834 10.005173 10.067513 9.182777 8.135350 34 H 5.091787 5.978437 5.818393 4.709315 3.526932 35 H 6.793374 8.061464 8.385720 7.534694 6.162448 36 H 2.942639 4.261985 5.272403 5.281504 4.281301 37 H 1.084398 2.133403 3.385691 3.873400 3.401975 38 H 2.146850 1.083862 2.157580 3.408482 3.872993 39 H 3.873211 3.408591 2.157018 1.083981 2.147637 40 H 3.395686 3.872709 3.390747 2.142442 1.083570 41 H 8.239214 9.026571 8.651191 7.392665 6.419321 42 H 11.896400 12.887330 12.719978 11.529876 10.419534 43 H 11.021411 12.176201 12.282798 11.252780 9.998151 44 H 6.996837 8.149174 8.469526 7.717615 6.493462 45 H 5.341652 6.429107 6.724666 6.024299 4.851553 46 H 6.461662 7.448823 7.319214 6.159557 4.928066 47 H 6.817054 7.974641 8.117545 7.145072 5.828693 48 H 7.844151 8.946300 8.938152 7.824769 6.542681 26 27 28 29 30 26 C 0.000000 27 C 1.393748 0.000000 28 C 2.405792 1.385308 0.000000 29 C 2.825206 2.428899 1.384947 0.000000 30 C 2.443017 2.785968 2.380736 1.390396 0.000000 31 C 1.394883 2.378964 2.720505 2.394066 1.384310 32 H 5.559915 5.492930 6.270444 7.037862 7.091301 33 H 3.049742 3.543371 3.918147 3.899707 3.445958 34 H 3.196770 3.609146 4.993489 5.876983 5.634936 35 H 2.758443 4.040150 4.998691 5.055742 4.099508 36 H 7.296782 8.316135 9.604967 10.031209 9.209427 37 H 8.304593 9.118398 10.487217 11.129007 10.480103 38 H 10.013834 10.597444 11.981627 12.807351 12.337598 39 H 8.131978 8.174718 9.462051 10.593049 10.567331 40 H 5.898314 6.137697 7.480762 8.486357 8.320412 41 H 2.146034 1.081634 2.145994 3.402898 3.867496 42 H 3.908187 3.404874 2.147691 1.083162 2.162227 43 H 3.410125 3.868862 3.377270 2.162205 1.083386 44 H 2.752611 3.992831 4.928369 4.987613 4.058946 45 H 3.461348 4.469137 5.690049 6.121612 5.430941 46 H 3.332407 3.678454 4.770708 5.476156 5.248311 47 H 4.010179 4.743022 5.666763 5.989970 5.425521 48 H 2.668757 3.205904 3.956706 4.270953 3.875615 31 32 33 34 35 31 C 0.000000 32 H 6.400020 0.000000 33 H 2.983911 4.162714 0.000000 34 H 4.434774 5.025098 4.939655 0.000000 35 H 2.823856 7.125627 4.718038 3.490938 0.000000 36 H 7.845945 8.835302 8.537918 5.235573 5.212380 37 H 9.101443 8.414760 9.218491 5.622265 6.806264 38 H 10.990898 9.137055 10.836905 6.999157 8.928233 39 H 9.422541 7.413809 9.462941 4.995938 8.072187 40 H 7.124761 6.524765 7.563144 2.752392 5.623864 41 H 3.367021 5.154823 4.126327 3.169560 4.522639 42 H 3.386796 7.796301 4.661692 6.930400 6.063033 43 H 2.135605 7.883861 3.961844 6.556509 4.572214 44 H 2.821603 5.160983 2.696242 3.633669 2.562693 45 H 4.113820 4.605325 3.796731 2.539842 3.070277 46 H 4.258949 7.389766 6.180103 2.647921 3.061401 47 H 4.432666 8.586429 6.758221 3.889099 2.512486 48 H 3.076747 7.833373 5.640752 3.742924 2.474024 36 37 38 39 40 36 H 0.000000 37 H 2.336612 0.000000 38 H 4.726910 2.457385 0.000000 39 H 6.291863 4.957340 4.303471 0.000000 40 H 4.747484 4.298099 4.956554 2.472108 0.000000 41 H 8.219286 8.790094 10.065017 7.332805 5.455408 42 H 11.095139 12.212079 13.878716 11.571495 9.507794 43 H 9.719447 11.123997 13.085594 11.529183 9.238654 44 H 5.985839 7.000211 8.945365 8.242304 6.075923 45 H 4.836355 5.447326 7.241112 6.598856 4.561266 46 H 5.816674 6.899141 8.475763 6.380814 4.040727 47 H 5.393025 7.007455 8.908461 7.556090 5.157888 48 H 6.714298 8.125851 9.936800 8.085807 5.700259 41 42 43 44 45 41 H 0.000000 42 H 4.287890 0.000000 43 H 4.950474 2.518487 0.000000 44 H 4.475653 5.984555 4.538744 0.000000 45 H 4.538512 7.176774 6.087492 1.771958 0.000000 46 H 3.518068 6.436042 6.082744 4.762094 4.411312 47 H 4.911898 6.909436 6.005950 4.906915 4.853000 48 H 3.563912 5.172198 4.573809 4.424131 4.756245 46 47 48 46 H 0.000000 47 H 1.775960 0.000000 48 H 1.774638 1.771163 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2319121 0.0729740 0.0655472 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.4812514542 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4387951398 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-13308.chk" B after Tr= 0.000046 -0.000014 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= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 5.11D-15 for 1826. Iteration 1 A*A^-1 deviation from orthogonality is 3.71D-15 for 1331 711. Iteration 1 A^-1*A deviation from unit magnitude is 5.33D-15 for 1826. Iteration 1 A^-1*A deviation from orthogonality is 2.05D-15 for 3673 3512. Error on total polarization charges = 0.01037 SCF Done: E(RwB97XD) = -1794.99735037 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 -0.000000391 0.000002383 0.000002067 2 9 0.000000229 0.000002539 0.000001086 3 9 0.000000167 -0.000000947 -0.000001648 4 8 0.000000105 -0.000003142 0.000003529 5 7 -0.000000726 -0.000000520 -0.000001409 6 7 0.000004298 0.000001091 -0.000000095 7 7 -0.000000099 -0.000001159 0.000000588 8 7 -0.000000946 0.000002075 -0.000001943 9 7 -0.000000223 -0.000003167 -0.000002678 10 6 0.000003650 -0.000003761 -0.000001577 11 6 0.000003833 -0.000000767 0.000000824 12 6 -0.000001376 -0.000000698 -0.000000825 13 6 -0.000001973 0.000002894 -0.000000211 14 6 -0.000000922 0.000001825 0.000001020 15 6 -0.000002788 0.000002052 0.000000806 16 6 0.000001391 -0.000000652 0.000000786 17 6 -0.000003026 0.000002097 0.000000966 18 6 0.000000678 -0.000000177 0.000000115 19 6 0.000001039 -0.000003554 0.000000579 20 6 -0.000000239 -0.000000095 0.000000636 21 6 -0.000000205 -0.000000893 0.000000784 22 6 -0.000000255 -0.000000964 -0.000000292 23 6 -0.000000001 -0.000000643 0.000000293 24 6 -0.000001772 -0.000001363 -0.000003182 25 6 0.000001883 -0.000001299 -0.000002827 26 6 -0.000000949 0.000001445 -0.000000840 27 6 -0.000000516 -0.000000412 -0.000000707 28 6 -0.000002684 0.000000016 0.000001035 29 6 -0.000001694 0.000002435 -0.000000386 30 6 0.000000484 0.000000791 0.000000231 31 6 0.000001037 0.000000924 0.000000273 32 1 0.000002668 -0.000001704 -0.000000560 33 1 0.000002583 -0.000000364 0.000000876 34 1 0.000001062 0.000000544 -0.000002808 35 1 0.000000217 0.000001331 0.000001444 36 1 0.000000937 0.000001176 0.000001046 37 1 0.000001215 0.000000225 0.000000189 38 1 0.000001217 -0.000001202 -0.000000955 39 1 -0.000000755 -0.000002603 -0.000001524 40 1 -0.000001477 -0.000000988 -0.000000161 41 1 -0.000001005 -0.000000351 -0.000000259 42 1 -0.000001160 0.000000068 0.000000980 43 1 -0.000000589 0.000001728 0.000001497 44 1 0.000000700 -0.000000426 0.000001504 45 1 0.000001270 0.000000816 0.000000723 46 1 -0.000001291 0.000000475 -0.000000321 47 1 -0.000002025 0.000001679 0.000000495 48 1 -0.000001573 0.000001241 0.000000837 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004298 RMS 0.000001544 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000003064 RMS 0.000000692 Search for a local minimum. Step number 270 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 DE= 1.42D-10 DEPred=-2.09D-11 R=-6.80D+00 Trust test=-6.80D+00 RLast= 1.20D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 ITU= -1 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 0 0 -1 0 0 -1 ITU= -1 -1 0 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 ITU= 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 ITU= -1 0 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 0 Eigenvalues --- 0.00203 0.00364 0.00417 0.00535 0.00702 Eigenvalues --- 0.00803 0.00933 0.01135 0.01281 0.01497 Eigenvalues --- 0.01547 0.01713 0.01763 0.01871 0.01890 Eigenvalues --- 0.01950 0.01974 0.02048 0.02116 0.02130 Eigenvalues --- 0.02173 0.02251 0.02266 0.02333 0.02383 Eigenvalues --- 0.02424 0.02544 0.02687 0.02968 0.03106 Eigenvalues --- 0.03245 0.03573 0.04006 0.04204 0.04458 Eigenvalues --- 0.04527 0.04661 0.04942 0.05197 0.05280 Eigenvalues --- 0.05411 0.05609 0.06201 0.06794 0.07200 Eigenvalues --- 0.07740 0.08314 0.08573 0.09180 0.10482 Eigenvalues --- 0.11293 0.12593 0.12731 0.12978 0.13582 Eigenvalues --- 0.13809 0.14148 0.14733 0.14907 0.15098 Eigenvalues --- 0.15195 0.15632 0.15766 0.16093 0.16422 Eigenvalues --- 0.16859 0.17655 0.18448 0.18904 0.19159 Eigenvalues --- 0.20358 0.20613 0.20975 0.21492 0.21566 Eigenvalues --- 0.21927 0.22120 0.22215 0.22676 0.22978 Eigenvalues --- 0.23642 0.24014 0.24499 0.25926 0.26219 Eigenvalues --- 0.27784 0.28077 0.28865 0.29836 0.30279 Eigenvalues --- 0.30724 0.31192 0.31552 0.32592 0.33352 Eigenvalues --- 0.33471 0.33778 0.34121 0.34424 0.34919 Eigenvalues --- 0.35178 0.35232 0.35354 0.35441 0.35584 Eigenvalues --- 0.35636 0.35686 0.35921 0.36319 0.36687 Eigenvalues --- 0.37202 0.37337 0.37653 0.38398 0.38712 Eigenvalues --- 0.39241 0.41662 0.41942 0.42375 0.43083 Eigenvalues --- 0.44158 0.45410 0.45970 0.46067 0.46425 Eigenvalues --- 0.47309 0.47987 0.49266 0.50149 0.50780 Eigenvalues --- 0.51132 0.52230 0.52710 0.53486 0.56527 Eigenvalues --- 0.61236 0.64511 1.22750 En-DIIS/RFO-DIIS IScMMF= 0 using points: 270 269 268 267 266 RFO step: Lambda=-2.37593058D-10. DidBck=T Rises=F RFO-DIIS coefs: 0.03134 0.48900 0.00644 0.43983 0.03339 Iteration 1 RMS(Cart)= 0.00003205 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27539 0.00000 0.00001 0.00000 0.00001 3.27539 R2 3.24657 0.00000 0.00000 0.00000 0.00000 3.24657 R3 2.55986 0.00000 0.00000 0.00000 0.00000 2.55986 R4 2.54146 0.00000 0.00001 0.00000 0.00001 2.54146 R5 2.65406 0.00000 0.00001 0.00000 0.00001 2.65406 R6 1.84111 0.00000 -0.00001 0.00000 -0.00001 1.84110 R7 2.55558 0.00000 0.00001 0.00000 0.00001 2.55558 R8 2.54013 0.00000 0.00000 0.00000 0.00000 2.54013 R9 2.73567 0.00000 0.00001 0.00000 0.00001 2.73568 R10 2.49454 0.00000 0.00000 0.00000 0.00000 2.49454 R11 2.56897 0.00000 0.00000 0.00000 0.00000 2.56897 R12 2.49730 0.00000 0.00000 0.00000 0.00000 2.49730 R13 2.46222 0.00000 0.00000 0.00000 0.00000 2.46222 R14 2.60715 0.00000 0.00000 0.00000 0.00000 2.60716 R15 2.19182 0.00000 0.00000 0.00000 0.00000 2.19181 R16 2.04248 0.00000 0.00000 0.00000 0.00000 2.04249 R17 2.04181 0.00000 0.00000 0.00000 0.00000 2.04181 R18 2.93580 0.00000 -0.00001 0.00000 -0.00001 2.93579 R19 2.06050 0.00000 0.00000 0.00000 0.00000 2.06050 R20 2.06040 0.00000 0.00000 0.00000 0.00000 2.06040 R21 2.95522 0.00000 0.00000 0.00000 0.00000 2.95522 R22 2.88413 0.00000 0.00000 0.00000 0.00001 2.88413 R23 2.90171 0.00000 0.00000 0.00000 0.00000 2.90171 R24 2.84683 0.00000 0.00000 0.00000 0.00000 2.84683 R25 2.06379 0.00000 0.00000 0.00000 0.00000 2.06379 R26 2.06364 0.00000 0.00000 0.00000 0.00000 2.06364 R27 2.06424 0.00000 0.00000 0.00000 0.00000 2.06424 R28 2.06411 0.00000 0.00000 0.00000 0.00000 2.06410 R29 2.58135 0.00000 0.00000 0.00000 0.00000 2.58135 R30 2.04049 0.00000 0.00000 0.00000 0.00000 2.04049 R31 2.78673 0.00000 0.00000 0.00000 0.00000 2.78674 R32 2.71258 0.00000 0.00000 0.00000 0.00000 2.71258 R33 2.64608 0.00000 0.00000 0.00000 0.00000 2.64609 R34 2.64535 0.00000 0.00000 0.00000 0.00000 2.64535 R35 2.61841 0.00000 0.00000 0.00000 0.00000 2.61841 R36 2.04922 0.00000 0.00000 0.00000 0.00000 2.04922 R37 2.64503 0.00000 0.00000 0.00000 0.00000 2.64503 R38 2.04820 0.00000 0.00000 0.00000 0.00000 2.04820 R39 2.64399 0.00000 0.00001 0.00000 0.00001 2.64400 R40 2.61939 0.00000 0.00000 0.00000 0.00000 2.61939 R41 2.04843 0.00000 0.00000 0.00000 0.00000 2.04843 R42 2.04765 0.00000 0.00000 0.00000 0.00000 2.04765 R43 2.63380 0.00000 0.00000 0.00000 0.00000 2.63380 R44 2.63595 0.00000 0.00000 0.00000 0.00000 2.63594 R45 2.61785 0.00000 0.00000 0.00000 0.00000 2.61785 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61717 0.00000 0.00000 0.00000 0.00000 2.61717 R48 2.62747 0.00000 0.00000 0.00000 0.00000 2.62746 R49 2.04688 0.00000 0.00000 0.00000 0.00000 2.04688 R50 2.61597 0.00000 0.00000 0.00000 0.00000 2.61597 R51 2.04730 0.00000 0.00000 0.00000 0.00000 2.04730 A1 1.56333 0.00000 0.00000 0.00000 0.00000 1.56332 A2 1.86063 0.00000 0.00001 0.00000 0.00001 1.86064 A3 1.91280 0.00000 -0.00001 0.00000 -0.00001 1.91280 A4 2.11298 0.00000 0.00000 0.00000 0.00000 2.11298 A5 2.25553 0.00000 0.00001 0.00000 0.00000 2.25553 A6 1.78837 0.00000 0.00000 0.00000 0.00000 1.78838 A7 1.78572 0.00000 0.00000 0.00000 0.00000 1.78572 A8 1.95767 0.00000 0.00000 0.00000 0.00000 1.95767 A9 2.00894 0.00000 0.00000 0.00000 0.00000 2.00894 A10 2.12276 0.00000 0.00000 0.00000 0.00000 2.12277 A11 2.15146 0.00000 0.00000 0.00000 0.00000 2.15146 A12 1.92893 0.00000 0.00000 0.00000 0.00000 1.92894 A13 2.14437 0.00000 0.00000 0.00000 0.00000 2.14437 A14 2.20986 0.00000 0.00000 0.00000 0.00000 2.20985 A15 1.95449 0.00000 0.00000 0.00000 0.00000 1.95449 A16 1.90064 0.00000 0.00001 0.00000 0.00001 1.90065 A17 1.86028 0.00000 -0.00001 0.00000 -0.00001 1.86028 A18 1.93134 0.00000 0.00000 0.00000 0.00000 1.93133 A19 1.91787 0.00000 0.00000 0.00000 0.00000 1.91787 A20 1.89710 0.00000 -0.00001 0.00000 -0.00001 1.89709 A21 1.91354 0.00000 0.00000 0.00000 0.00000 1.91354 A22 1.92945 0.00000 0.00000 0.00000 0.00000 1.92945 A23 1.86964 0.00000 0.00000 0.00000 0.00000 1.86964 A24 1.91501 0.00000 0.00000 0.00000 0.00000 1.91501 A25 1.90808 0.00000 0.00001 0.00000 0.00001 1.90809 A26 1.92754 0.00000 0.00000 0.00000 0.00000 1.92754 A27 1.94412 0.00000 0.00000 0.00000 0.00000 1.94412 A28 1.92663 0.00000 0.00000 0.00000 0.00000 1.92663 A29 1.88490 0.00000 0.00000 0.00000 0.00000 1.88490 A30 1.91484 0.00000 0.00000 0.00000 0.00000 1.91484 A31 1.90222 0.00000 0.00000 0.00000 0.00000 1.90222 A32 1.88995 0.00000 0.00000 0.00000 0.00000 1.88994 A33 1.92285 0.00000 0.00000 0.00000 0.00000 1.92285 A34 1.92531 0.00000 0.00001 0.00000 0.00000 1.92531 A35 1.92877 0.00000 0.00000 0.00000 0.00000 1.92877 A36 1.89867 0.00000 0.00000 0.00000 0.00000 1.89867 A37 1.89668 0.00000 -0.00001 0.00000 -0.00001 1.89667 A38 1.89083 0.00000 0.00000 0.00000 0.00000 1.89083 A39 1.98477 0.00000 0.00000 0.00000 0.00000 1.98477 A40 2.14639 0.00000 0.00000 0.00000 0.00000 2.14639 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2.08788 0.00000 0.00000 0.00000 0.00000 2.08788 A61 2.09572 0.00000 0.00000 0.00000 0.00000 2.09572 A62 2.09958 0.00000 0.00000 0.00000 0.00000 2.09958 A63 2.10633 0.00000 0.00000 0.00000 0.00000 2.10633 A64 2.08526 0.00000 0.00000 0.00000 0.00000 2.08526 A65 2.09157 0.00000 0.00000 0.00000 0.00000 2.09157 A66 2.09924 0.00000 0.00000 0.00000 0.00000 2.09924 A67 2.13976 0.00000 0.00000 0.00000 0.00000 2.13976 A68 2.04377 0.00000 0.00000 0.00000 0.00000 2.04377 A69 2.09304 0.00000 0.00000 0.00000 0.00000 2.09304 A70 2.08884 0.00000 0.00000 0.00000 0.00000 2.08884 A71 2.10130 0.00000 0.00000 0.00000 0.00000 2.10130 A72 2.06891 0.00000 0.00000 0.00000 0.00000 2.06891 A73 2.07604 0.00000 0.00000 0.00000 0.00000 2.07603 A74 2.13824 0.00000 0.00000 0.00000 0.00000 2.13824 A75 2.06201 0.00000 0.00000 0.00000 0.00000 2.06201 A76 2.10255 0.00000 0.00000 0.00000 0.00000 2.10255 A77 2.11863 0.00000 0.00000 0.00000 0.00000 2.11863 A78 2.08163 0.00000 0.00000 0.00000 0.00000 2.08163 A79 2.11828 0.00000 0.00001 0.00000 0.00001 2.11828 A80 2.08328 0.00000 -0.00001 0.00000 -0.00001 2.08327 A81 2.08377 0.00000 0.00000 0.00000 0.00000 2.08377 A82 2.05170 0.00000 0.00000 0.00000 0.00000 2.05169 A83 2.14767 0.00000 0.00000 0.00000 0.00000 2.14768 A84 3.14149 0.00000 0.00001 0.00000 0.00001 3.14150 A85 3.14189 0.00000 0.00000 0.00000 0.00001 3.14189 D1 0.00026 0.00000 -0.00001 0.00000 -0.00001 0.00026 D2 3.12762 0.00000 0.00000 0.00000 0.00000 3.12762 D3 0.00807 0.00000 0.00000 0.00000 0.00000 0.00807 D4 -3.11310 0.00000 0.00001 0.00000 0.00001 -3.11309 D5 1.26435 0.00000 0.00000 0.00000 0.00000 1.26435 D6 -0.84910 0.00000 0.00000 0.00000 0.00000 -0.84910 D7 -2.95013 0.00000 0.00000 0.00000 0.00001 -2.95013 D8 0.00508 0.00000 0.00000 0.00000 0.00000 0.00508 D9 3.08667 0.00000 0.00000 0.00000 0.00000 3.08666 D10 -0.00609 0.00000 0.00000 0.00000 0.00000 -0.00609 D11 -3.14015 0.00000 0.00000 0.00000 0.00000 -3.14016 D12 -3.08131 0.00000 -0.00001 0.00001 0.00000 -3.08131 D13 0.06781 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0.00000 3.07478 D32 -1.09211 0.00000 0.00001 0.00000 0.00000 -1.09210 D33 3.07672 0.00000 0.00002 0.00000 0.00002 3.07674 D34 -1.08432 0.00000 0.00001 0.00000 0.00002 -1.08431 D35 1.03199 0.00000 0.00002 0.00000 0.00002 1.03200 D36 -1.11130 0.00000 0.00001 0.00000 0.00001 -1.11129 D37 1.01084 0.00000 0.00001 0.00000 0.00001 1.01085 D38 3.12715 0.00000 0.00001 0.00000 0.00001 3.12716 D39 -1.04229 0.00000 0.00000 0.00000 0.00000 -1.04230 D40 1.08950 0.00000 0.00000 0.00000 0.00000 1.08949 D41 -3.13057 0.00000 0.00000 0.00000 0.00000 -3.13057 D42 3.12831 0.00000 0.00000 0.00000 0.00000 3.12832 D43 -1.02308 0.00000 0.00000 0.00000 0.00000 -1.02308 D44 1.04004 0.00000 0.00000 0.00000 0.00000 1.04005 D45 1.02376 0.00000 -0.00001 0.00000 -0.00001 1.02375 D46 -3.12764 0.00000 -0.00001 0.00000 0.00000 -3.12764 D47 -1.06451 0.00000 -0.00001 0.00000 -0.00001 -1.06452 D48 -0.02881 0.00000 0.00001 0.00000 0.00001 -0.02881 D49 -3.13849 0.00000 -0.00001 0.00000 -0.00001 -3.13850 D50 2.04343 0.00000 0.00001 0.00000 0.00001 2.04344 D51 -1.06625 0.00000 -0.00001 0.00000 -0.00001 -1.06626 D52 -2.13106 0.00000 0.00001 0.00000 0.00001 -2.13105 D53 1.04244 0.00000 0.00000 0.00000 -0.00001 1.04244 D54 1.00705 0.00000 -0.00001 0.00000 -0.00001 1.00704 D55 3.10352 0.00000 -0.00001 0.00000 -0.00001 3.10351 D56 -1.08916 0.00000 -0.00001 0.00000 -0.00001 -1.08917 D57 -1.13154 0.00000 -0.00002 0.00000 -0.00002 -1.13155 D58 0.96493 0.00000 -0.00001 0.00000 -0.00001 0.96492 D59 3.05544 0.00000 -0.00001 0.00000 -0.00001 3.05543 D60 3.08502 0.00000 -0.00001 0.00000 -0.00001 3.08500 D61 -1.10170 0.00000 -0.00001 0.00000 -0.00001 -1.10171 D62 0.98881 0.00000 -0.00001 0.00000 -0.00001 0.98880 D63 2.36970 0.00000 -0.00002 0.00000 -0.00002 2.36969 D64 -0.78748 0.00000 -0.00001 0.00000 -0.00001 -0.78749 D65 -1.76454 0.00000 -0.00002 0.00000 -0.00002 -1.76456 D66 1.36145 0.00000 -0.00001 0.00000 -0.00001 1.36144 D67 0.30968 0.00000 -0.00002 0.00000 -0.00002 0.30966 D68 -2.84751 0.00000 -0.00001 0.00000 -0.00001 -2.84752 D69 -0.01466 0.00000 0.00000 0.00000 0.00000 -0.01466 D70 3.13764 0.00000 0.00000 0.00000 0.00000 3.13764 D71 3.10445 0.00000 0.00000 0.00000 0.00000 3.10445 D72 -0.02644 0.00000 0.00000 0.00000 0.00000 -0.02645 D73 2.83195 0.00000 0.00001 0.00000 0.00001 2.83196 D74 -0.30742 0.00000 0.00001 0.00000 0.00001 -0.30741 D75 -0.32083 0.00000 0.00001 0.00000 0.00001 -0.32082 D76 2.82298 0.00000 0.00001 0.00000 0.00001 2.82299 D77 3.13259 0.00000 0.00000 0.00000 0.00000 3.13259 D78 -0.02754 0.00000 -0.00001 0.00000 -0.00001 -0.02754 D79 -0.01121 0.00000 0.00000 0.00000 0.00000 -0.01121 D80 3.11185 0.00000 0.00000 0.00000 0.00000 3.11185 D81 -3.13624 0.00000 0.00001 0.00000 0.00001 -3.13623 D82 -0.00115 0.00000 0.00000 0.00000 0.00000 -0.00115 D83 0.00753 0.00000 0.00000 0.00000 0.00000 0.00754 D84 -3.14056 0.00000 -0.00001 0.00000 -0.00001 -3.14057 D85 0.00728 0.00000 0.00000 0.00000 0.00000 0.00728 D86 3.13921 0.00000 0.00000 0.00000 0.00000 3.13921 D87 -3.11603 0.00000 0.00000 0.00000 0.00000 -3.11602 D88 0.01590 0.00000 0.00000 0.00000 0.00000 0.01590 D89 3.13796 0.00000 0.00002 0.00000 0.00002 3.13798 D90 0.00040 0.00000 0.00000 0.00000 0.00000 0.00040 D91 0.00601 0.00000 0.00002 0.00000 0.00002 0.00603 D92 -3.13154 0.00000 0.00000 0.00000 0.00000 -3.13155 D93 -3.14157 0.00000 -0.00001 0.00000 -0.00001 -3.14159 D94 0.00318 0.00000 -0.00001 0.00000 -0.00001 0.00317 D95 -0.00402 0.00000 0.00001 0.00000 0.00001 -0.00401 D96 3.14073 0.00000 0.00001 0.00000 0.00001 3.14074 D97 -0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00001 D98 -3.13508 0.00000 0.00000 0.00000 0.00000 -3.13507 D99 3.13842 0.00000 -0.00001 0.00000 -0.00001 3.13841 D100 0.00335 0.00000 0.00000 0.00000 0.00000 0.00335 D101 -3.10963 0.00000 -0.00002 0.00000 -0.00002 -3.10965 D102 0.02722 0.00000 -0.00002 0.00000 -0.00002 0.02720 D103 0.00176 0.00000 -0.00001 0.00000 -0.00001 0.00176 D104 3.13862 0.00000 -0.00001 0.00000 -0.00001 3.13861 D105 -0.02217 0.00000 0.00002 0.00000 0.00003 -0.02215 D106 3.10868 0.00000 0.00003 0.00000 0.00003 3.10872 D107 -3.13281 0.00000 0.00001 0.00000 0.00001 -3.13280 D108 -0.00195 0.00000 0.00001 0.00000 0.00001 -0.00194 D109 3.13917 0.00000 0.00000 0.00000 0.00000 3.13917 D110 -0.00043 0.00000 0.00000 0.00000 0.00000 -0.00043 D111 0.00235 0.00000 0.00000 0.00000 0.00000 0.00235 D112 -3.13725 0.00000 0.00000 0.00000 0.00000 -3.13725 D113 -3.14043 0.00000 0.00000 0.00000 0.00000 -3.14042 D114 0.00061 0.00000 0.00001 0.00000 0.00001 0.00062 D115 -0.00083 0.00000 0.00001 0.00000 0.00000 -0.00083 D116 3.14020 0.00000 0.00002 0.00000 0.00002 3.14022 D117 0.00069 0.00000 0.00000 0.00000 0.00000 0.00069 D118 3.14116 0.00000 0.00000 0.00000 0.00000 3.14116 D119 -3.14035 0.00000 -0.00001 0.00000 -0.00001 -3.14035 D120 0.00012 0.00000 -0.00001 0.00000 -0.00001 0.00012 D121 3.13177 0.00000 -0.00001 0.00000 -0.00001 3.13176 D122 0.00073 0.00000 -0.00001 0.00000 -0.00001 0.00071 D123 -0.00872 0.00000 -0.00001 0.00000 -0.00001 -0.00873 D124 -3.13977 0.00000 -0.00001 0.00000 -0.00001 -3.13978 Item Value Threshold Converged? Maximum Force 0.000003 0.000002 NO RMS Force 0.000001 0.000001 YES Maximum Displacement 0.000189 0.000006 NO RMS Displacement 0.000032 0.000004 NO Predicted change in Energy=-2.986529D-10 Optimization stopped. -- Number of steps exceeded, NStep= 270 -- Flag reset to prevent archiving. ---------------------------- ! Non-Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,16) 1.7333 -DE/DX = 0.0 ! ! R2 R(1,17) 1.718 -DE/DX = 0.0 ! ! R3 R(2,31) 1.3546 -DE/DX = 0.0 ! ! R4 R(3,28) 1.3449 -DE/DX = 0.0 ! ! R5 R(4,13) 1.4045 -DE/DX = 0.0 ! ! R6 R(4,34) 0.9743 -DE/DX = 0.0 ! ! R7 R(5,6) 1.3524 -DE/DX = 0.0 ! ! R8 R(5,11) 1.3442 -DE/DX = 0.0 ! ! R9 R(5,12) 1.4477 -DE/DX = 0.0 ! ! R10 R(6,10) 1.3201 -DE/DX = 0.0 ! ! R11 R(7,10) 1.3594 -DE/DX = 0.0 ! ! R12 R(7,11) 1.3215 -DE/DX = 0.0 ! ! R13 R(8,16) 1.303 -DE/DX = 0.0 ! ! R14 R(8,18) 1.3796 -DE/DX = 0.0 ! ! R15 R(9,19) 1.1599 -DE/DX = 0.0 ! ! R16 R(10,32) 1.0808 -DE/DX = 0.0 ! ! R17 R(11,33) 1.0805 -DE/DX = 0.0 ! ! R18 R(12,13) 1.5536 -DE/DX = 0.0 ! ! R19 R(12,44) 1.0904 -DE/DX = 0.0 ! ! R20 R(12,45) 1.0903 -DE/DX = 0.0 ! ! R21 R(13,14) 1.5638 -DE/DX = 0.0 ! ! R22 R(13,26) 1.5262 -DE/DX = 0.0 ! ! R23 R(14,15) 1.5355 -DE/DX = 0.0 ! ! R24 R(14,16) 1.5065 -DE/DX = 0.0 ! ! R25 R(14,35) 1.0921 -DE/DX = 0.0 ! ! R26 R(15,46) 1.092 -DE/DX = 0.0 ! ! R27 R(15,47) 1.0923 -DE/DX = 0.0 ! ! R28 R(15,48) 1.0923 -DE/DX = 0.0 ! ! R29 R(17,18) 1.366 -DE/DX = 0.0 ! ! R30 R(17,36) 1.0798 -DE/DX = 0.0 ! ! R31 R(18,20) 1.4747 -DE/DX = 0.0 ! ! R32 R(19,23) 1.4354 -DE/DX = 0.0 ! ! R33 R(20,21) 1.4002 -DE/DX = 0.0 ! ! R34 R(20,25) 1.3999 -DE/DX = 0.0 ! ! R35 R(21,22) 1.3856 -DE/DX = 0.0 ! ! R36 R(21,37) 1.0844 -DE/DX = 0.0 ! ! R37 R(22,23) 1.3997 -DE/DX = 0.0 ! ! R38 R(22,38) 1.0839 -DE/DX = 0.0 ! ! R39 R(23,24) 1.3991 -DE/DX = 0.0 ! ! R40 R(24,25) 1.3861 -DE/DX = 0.0 ! ! R41 R(24,39) 1.084 -DE/DX = 0.0 ! ! R42 R(25,40) 1.0836 -DE/DX = 0.0 ! ! R43 R(26,27) 1.3937 -DE/DX = 0.0 ! ! R44 R(26,31) 1.3949 -DE/DX = 0.0 ! ! R45 R(27,28) 1.3853 -DE/DX = 0.0 ! ! R46 R(27,41) 1.0816 -DE/DX = 0.0 ! ! R47 R(28,29) 1.3849 -DE/DX = 0.0 ! ! R48 R(29,30) 1.3904 -DE/DX = 0.0 ! ! R49 R(29,42) 1.0832 -DE/DX = 0.0 ! ! R50 R(30,31) 1.3843 -DE/DX = 0.0 ! ! R51 R(30,43) 1.0834 -DE/DX = 0.0 ! ! A1 A(16,1,17) 89.5719 -DE/DX = 0.0 ! ! A2 A(13,4,34) 106.6065 -DE/DX = 0.0 ! ! A3 A(6,5,11) 109.5951 -DE/DX = 0.0 ! ! A4 A(6,5,12) 121.0648 -DE/DX = 0.0 ! ! A5 A(11,5,12) 129.2326 -DE/DX = 0.0 ! ! A6 A(5,6,10) 102.4664 -DE/DX = 0.0 ! ! A7 A(10,7,11) 102.314 -DE/DX = 0.0 ! ! A8 A(16,8,18) 112.166 -DE/DX = 0.0 ! ! A9 A(6,10,7) 115.1035 -DE/DX = 0.0 ! ! A10 A(6,10,32) 121.6256 -DE/DX = 0.0 ! ! A11 A(7,10,32) 123.2696 -DE/DX = 0.0 ! ! A12 A(5,11,7) 110.52 -DE/DX = 0.0 ! ! A13 A(5,11,33) 122.8633 -DE/DX = 0.0 ! ! A14 A(7,11,33) 126.6152 -DE/DX = 0.0 ! ! A15 A(5,12,13) 111.9841 -DE/DX = 0.0 ! ! A16 A(5,12,44) 108.899 -DE/DX = 0.0 ! ! A17 A(5,12,45) 106.5861 -DE/DX = 0.0 ! ! A18 A(13,12,44) 110.6573 -DE/DX = 0.0 ! ! A19 A(13,12,45) 109.8861 -DE/DX = 0.0 ! ! A20 A(44,12,45) 108.6953 -DE/DX = 0.0 ! ! A21 A(4,13,12) 109.6378 -DE/DX = 0.0 ! ! A22 A(4,13,14) 110.5493 -DE/DX = 0.0 ! ! A23 A(4,13,26) 107.1223 -DE/DX = 0.0 ! ! A24 A(12,13,14) 109.7219 -DE/DX = 0.0 ! ! A25 A(12,13,26) 109.3256 -DE/DX = 0.0 ! ! A26 A(14,13,26) 110.4398 -DE/DX = 0.0 ! ! A27 A(13,14,15) 111.39 -DE/DX = 0.0 ! ! A28 A(13,14,16) 110.3878 -DE/DX = 0.0 ! ! A29 A(13,14,35) 107.9966 -DE/DX = 0.0 ! ! A30 A(15,14,16) 109.712 -DE/DX = 0.0 ! ! A31 A(15,14,35) 108.9895 -DE/DX = 0.0 ! ! A32 A(16,14,35) 108.2859 -DE/DX = 0.0 ! ! A33 A(14,15,46) 110.1711 -DE/DX = 0.0 ! ! A34 A(14,15,47) 110.3122 -DE/DX = 0.0 ! ! A35 A(14,15,48) 110.5104 -DE/DX = 0.0 ! ! A36 A(46,15,47) 108.7856 -DE/DX = 0.0 ! ! A37 A(46,15,48) 108.6713 -DE/DX = 0.0 ! ! A38 A(47,15,48) 108.3365 -DE/DX = 0.0 ! ! A39 A(1,16,8) 113.7192 -DE/DX = 0.0 ! ! A40 A(1,16,14) 122.9788 -DE/DX = 0.0 ! ! A41 A(8,16,14) 123.2967 -DE/DX = 0.0 ! ! A42 A(1,17,18) 110.3489 -DE/DX = 0.0 ! ! A43 A(1,17,36) 120.8788 -DE/DX = 0.0 ! ! A44 A(18,17,36) 128.76 -DE/DX = 0.0 ! ! A45 A(8,18,17) 114.1874 -DE/DX = 0.0 ! ! A46 A(8,18,20) 119.2756 -DE/DX = 0.0 ! ! A47 A(17,18,20) 126.5342 -DE/DX = 0.0 ! ! A48 A(18,20,21) 121.0868 -DE/DX = 0.0 ! ! A49 A(18,20,25) 119.7728 -DE/DX = 0.0 ! ! A50 A(21,20,25) 119.1403 -DE/DX = 0.0 ! ! A51 A(20,21,22) 120.6824 -DE/DX = 0.0 ! ! A52 A(20,21,37) 120.3375 -DE/DX = 0.0 ! ! A53 A(22,21,37) 118.9717 -DE/DX = 0.0 ! ! A54 A(21,22,23) 119.6301 -DE/DX = 0.0 ! ! A55 A(21,22,38) 120.2761 -DE/DX = 0.0 ! ! A56 A(23,22,38) 120.0914 -DE/DX = 0.0 ! ! A57 A(19,23,22) 119.8541 -DE/DX = 0.0 ! ! A58 A(19,23,24) 119.912 -DE/DX = 0.0 ! ! A59 A(22,23,24) 120.2336 -DE/DX = 0.0 ! ! A60 A(23,24,25) 119.6269 -DE/DX = 0.0 ! ! A61 A(23,24,39) 120.0757 -DE/DX = 0.0 ! ! A62 A(25,24,39) 120.2971 -DE/DX = 0.0 ! ! A63 A(20,25,24) 120.6838 -DE/DX = 0.0 ! ! A64 A(20,25,40) 119.4767 -DE/DX = 0.0 ! ! A65 A(24,25,40) 119.8384 -DE/DX = 0.0 ! ! A66 A(13,26,27) 120.2776 -DE/DX = 0.0 ! ! A67 A(13,26,31) 122.5991 -DE/DX = 0.0 ! ! A68 A(27,26,31) 117.0995 -DE/DX = 0.0 ! ! A69 A(26,27,28) 119.9221 -DE/DX = 0.0 ! ! A70 A(26,27,41) 119.6816 -DE/DX = 0.0 ! ! A71 A(28,27,41) 120.3957 -DE/DX = 0.0 ! ! A72 A(3,28,27) 118.5396 -DE/DX = 0.0 ! ! A73 A(3,28,29) 118.948 -DE/DX = 0.0 ! ! A74 A(27,28,29) 122.5123 -DE/DX = 0.0 ! ! A75 A(28,29,30) 118.1444 -DE/DX = 0.0 ! ! A76 A(28,29,42) 120.4671 -DE/DX = 0.0 ! ! A77 A(30,29,42) 121.3885 -DE/DX = 0.0 ! ! A78 A(29,30,31) 119.2688 -DE/DX = 0.0 ! ! A79 A(29,30,43) 121.3685 -DE/DX = 0.0 ! ! A80 A(31,30,43) 119.3627 -DE/DX = 0.0 ! ! A81 A(2,31,26) 119.3911 -DE/DX = 0.0 ! ! A82 A(2,31,30) 117.5533 -DE/DX = 0.0 ! ! A83 A(26,31,30) 123.0528 -DE/DX = 0.0 ! ! A84 L(9,19,23,38,-1) 179.9945 -DE/DX = 0.0 ! ! A85 L(9,19,23,38,-2) 180.0172 -DE/DX = 0.0 ! ! D1 D(17,1,16,8) 0.0147 -DE/DX = 0.0 ! ! D2 D(17,1,16,14) 179.1993 -DE/DX = 0.0 ! ! D3 D(16,1,17,18) 0.4623 -DE/DX = 0.0 ! ! D4 D(16,1,17,36) -178.367 -DE/DX = 0.0 ! ! D5 D(34,4,13,12) 72.4417 -DE/DX = 0.0 ! ! D6 D(34,4,13,14) -48.6497 -DE/DX = 0.0 ! ! D7 D(34,4,13,26) -169.0299 -DE/DX = 0.0 ! ! D8 D(11,5,6,10) 0.2911 -DE/DX = 0.0 ! ! D9 D(12,5,6,10) 176.8528 -DE/DX = 0.0 ! ! D10 D(6,5,11,7) -0.3489 -DE/DX = 0.0 ! ! D11 D(6,5,11,33) -179.9178 -DE/DX = 0.0 ! ! D12 D(12,5,11,7) -176.5461 -DE/DX = 0.0 ! ! D13 D(12,5,11,33) 3.885 -DE/DX = 0.0 ! ! D14 D(6,5,12,13) -90.6803 -DE/DX = 0.0 ! ! D15 D(6,5,12,44) 146.6136 -DE/DX = 0.0 ! ! D16 D(6,5,12,45) 29.5179 -DE/DX = 0.0 ! ! D17 D(11,5,12,13) 85.1367 -DE/DX = 0.0 ! ! D18 D(11,5,12,44) -37.5694 -DE/DX = 0.0 ! ! D19 D(11,5,12,45) -154.6651 -DE/DX = 0.0 ! ! D20 D(5,6,10,7) -0.15 -DE/DX = 0.0 ! ! D21 D(5,6,10,32) 179.4501 -DE/DX = 0.0 ! ! D22 D(11,7,10,6) -0.0492 -DE/DX = 0.0 ! ! D23 D(11,7,10,32) -179.6419 -DE/DX = 0.0 ! ! D24 D(10,7,11,5) 0.2362 -DE/DX = 0.0 ! ! D25 D(10,7,11,33) 179.7851 -DE/DX = 0.0 ! ! D26 D(18,8,16,1) -0.4885 -DE/DX = 0.0 ! ! D27 D(18,8,16,14) -179.6702 -DE/DX = 0.0 ! ! D28 D(16,8,18,17) 0.8681 -DE/DX = 0.0 ! ! D29 D(16,8,18,20) -179.6967 -DE/DX = 0.0 ! ! D30 D(5,12,13,4) 54.5821 -DE/DX = 0.0 ! ! D31 D(5,12,13,14) 176.1717 -DE/DX = 0.0 ! ! D32 D(5,12,13,26) -62.5728 -DE/DX = 0.0 ! ! D33 D(44,12,13,4) 176.2843 -DE/DX = 0.0 ! ! D34 D(44,12,13,14) -62.1261 -DE/DX = 0.0 ! ! D35 D(44,12,13,26) 59.1294 -DE/DX = 0.0 ! ! D36 D(45,12,13,4) -63.6723 -DE/DX = 0.0 ! ! D37 D(45,12,13,14) 57.9173 -DE/DX = 0.0 ! ! D38 D(45,12,13,26) 179.1728 -DE/DX = 0.0 ! ! D39 D(4,13,14,15) -59.7192 -DE/DX = 0.0 ! ! D40 D(4,13,14,16) 62.4234 -DE/DX = 0.0 ! ! D41 D(4,13,14,35) -179.3682 -DE/DX = 0.0 ! ! D42 D(12,13,14,15) 179.2394 -DE/DX = 0.0 ! ! D43 D(12,13,14,16) -58.618 -DE/DX = 0.0 ! ! D44 D(12,13,14,35) 59.5903 -DE/DX = 0.0 ! ! D45 D(26,13,14,15) 58.6566 -DE/DX = 0.0 ! ! D46 D(26,13,14,16) -179.2008 -DE/DX = 0.0 ! ! D47 D(26,13,14,35) -60.9924 -DE/DX = 0.0 ! ! D48 D(4,13,26,27) -1.6504 -DE/DX = 0.0 ! ! D49 D(4,13,26,31) -179.8229 -DE/DX = 0.0 ! ! D50 D(12,13,26,27) 117.0803 -DE/DX = 0.0 ! ! D51 D(12,13,26,31) -61.0922 -DE/DX = 0.0 ! ! D52 D(14,13,26,27) -122.1002 -DE/DX = 0.0 ! ! D53 D(14,13,26,31) 59.7273 -DE/DX = 0.0 ! ! D54 D(13,14,15,46) 57.699 -DE/DX = 0.0 ! ! D55 D(13,14,15,47) 177.8179 -DE/DX = 0.0 ! ! D56 D(13,14,15,48) -62.4046 -DE/DX = 0.0 ! ! D57 D(16,14,15,46) -64.8331 -DE/DX = 0.0 ! ! D58 D(16,14,15,47) 55.2858 -DE/DX = 0.0 ! ! D59 D(16,14,15,48) 175.0633 -DE/DX = 0.0 ! ! D60 D(35,14,15,46) 176.7577 -DE/DX = 0.0 ! ! D61 D(35,14,15,47) -63.1235 -DE/DX = 0.0 ! ! D62 D(35,14,15,48) 56.654 -DE/DX = 0.0 ! ! D63 D(13,14,16,1) 135.7731 -DE/DX = 0.0 ! ! D64 D(13,14,16,8) -45.12 -DE/DX = 0.0 ! ! D65 D(15,14,16,1) -101.1019 -DE/DX = 0.0 ! ! D66 D(15,14,16,8) 78.005 -DE/DX = 0.0 ! ! D67 D(35,14,16,1) 17.7421 -DE/DX = 0.0 ! ! D68 D(35,14,16,8) -163.151 -DE/DX = 0.0 ! ! D69 D(1,17,18,8) -0.8398 -DE/DX = 0.0 ! ! D70 D(1,17,18,20) 179.7733 -DE/DX = 0.0 ! ! D71 D(36,17,18,8) 177.8716 -DE/DX = 0.0 ! ! D72 D(36,17,18,20) -1.5153 -DE/DX = 0.0 ! ! D73 D(8,18,20,21) 162.2596 -DE/DX = 0.0 ! ! D74 D(8,18,20,25) -17.6135 -DE/DX = 0.0 ! ! D75 D(17,18,20,21) -18.3816 -DE/DX = 0.0 ! ! D76 D(17,18,20,25) 161.7453 -DE/DX = 0.0 ! ! D77 D(18,20,21,22) 179.4841 -DE/DX = 0.0 ! ! D78 D(18,20,21,37) -1.5781 -DE/DX = 0.0 ! ! D79 D(25,20,21,22) -0.6421 -DE/DX = 0.0 ! ! D80 D(25,20,21,37) 178.2957 -DE/DX = 0.0 ! ! D81 D(18,20,25,24) -179.6927 -DE/DX = 0.0 ! ! D82 D(18,20,25,40) -0.0657 -DE/DX = 0.0 ! ! D83 D(21,20,25,24) 0.4317 -DE/DX = 0.0 ! ! D84 D(21,20,25,40) -179.9413 -DE/DX = 0.0 ! ! D85 D(20,21,22,23) 0.417 -DE/DX = 0.0 ! ! D86 D(20,21,22,38) 179.8634 -DE/DX = 0.0 ! ! D87 D(37,21,22,23) -178.5351 -DE/DX = 0.0 ! ! D88 D(37,21,22,38) 0.9112 -DE/DX = 0.0 ! ! D89 D(21,22,23,19) 179.7927 -DE/DX = 0.0 ! ! D90 D(21,22,23,24) 0.023 -DE/DX = 0.0 ! ! D91 D(38,22,23,19) 0.3454 -DE/DX = 0.0 ! ! D92 D(38,22,23,24) -179.4244 -DE/DX = 0.0 ! ! D93 D(19,23,24,25) -179.9997 -DE/DX = 0.0 ! ! D94 D(19,23,24,39) 0.1817 -DE/DX = 0.0 ! ! D95 D(22,23,24,25) -0.23 -DE/DX = 0.0 ! ! D96 D(22,23,24,39) 179.9514 -DE/DX = 0.0 ! ! D97 D(23,24,25,20) -0.0008 -DE/DX = 0.0 ! ! D98 D(23,24,25,40) -179.6264 -DE/DX = 0.0 ! ! D99 D(39,24,25,20) 179.8174 -DE/DX = 0.0 ! ! D100 D(39,24,25,40) 0.1918 -DE/DX = 0.0 ! ! D101 D(13,26,27,28) -178.1699 -DE/DX = 0.0 ! ! D102 D(13,26,27,41) 1.5584 -DE/DX = 0.0 ! ! D103 D(31,26,27,28) 0.1007 -DE/DX = 0.0 ! ! D104 D(31,26,27,41) 179.829 -DE/DX = 0.0 ! ! D105 D(13,26,31,2) -1.2689 -DE/DX = 0.0 ! ! D106 D(13,26,31,30) 178.1163 -DE/DX = 0.0 ! ! D107 D(27,26,31,2) -179.4961 -DE/DX = 0.0 ! ! D108 D(27,26,31,30) -0.1109 -DE/DX = 0.0 ! ! D109 D(26,27,28,3) 179.8612 -DE/DX = 0.0 ! ! D110 D(26,27,28,29) -0.0247 -DE/DX = 0.0 ! ! D111 D(41,27,28,3) 0.1348 -DE/DX = 0.0 ! ! D112 D(41,27,28,29) -179.7511 -DE/DX = 0.0 ! ! D113 D(3,28,29,30) -179.9331 -DE/DX = 0.0 ! ! D114 D(3,28,29,42) 0.0357 -DE/DX = 0.0 ! ! D115 D(27,28,29,30) -0.0476 -DE/DX = 0.0 ! ! D116 D(27,28,29,42) 179.9212 -DE/DX = 0.0 ! ! D117 D(28,29,30,31) 0.0394 -DE/DX = 0.0 ! ! D118 D(28,29,30,43) 179.9752 -DE/DX = 0.0 ! ! D119 D(42,29,30,31) -179.9291 -DE/DX = 0.0 ! ! D120 D(42,29,30,43) 0.0067 -DE/DX = 0.0 ! ! D121 D(29,30,31,2) 179.4367 -DE/DX = 0.0 ! ! D122 D(29,30,31,26) 0.041 -DE/DX = 0.0 ! ! D123 D(43,30,31,2) -0.5004 -DE/DX = 0.0 ! ! D124 D(43,30,31,26) -179.8961 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992925 7.927642 6.677230 2 9 0 -2.007033 10.812326 2.835665 3 9 0 2.412039 9.469483 -0.000096 4 8 0 1.072961 8.393402 4.471199 5 7 0 1.117262 11.169655 5.084442 6 7 0 2.151758 10.906488 5.914754 7 7 0 2.699693 12.550776 4.462379 8 7 0 -0.511401 7.358175 6.486217 9 7 0 3.789850 4.282027 11.978602 10 6 0 3.071522 11.759250 5.503199 11 6 0 1.464099 12.145261 4.227289 12 6 0 -0.104888 10.396122 5.145307 13 6 0 -0.064499 9.168999 4.193424 14 6 0 -1.365221 8.319434 4.372153 15 6 0 -1.373802 7.104236 3.433521 16 6 0 -1.499407 7.859292 5.800349 17 6 0 -2.209277 7.235621 8.040524 18 6 0 -0.890959 7.007085 7.765317 19 6 0 2.997895 4.744339 11.268428 20 6 0 0.109681 6.428976 8.681383 21 6 0 -0.108388 6.398471 10.064210 22 6 0 0.832844 5.843650 10.916350 23 6 0 2.017536 5.316221 10.389610 24 6 0 2.251298 5.348959 9.010525 25 6 0 1.300599 5.902603 8.167328 26 6 0 0.062444 9.652372 2.751354 27 6 0 1.187971 9.325455 1.997134 28 6 0 1.313264 9.799711 0.701579 29 6 0 0.352959 10.600325 0.105834 30 6 0 -0.775586 10.932626 0.846888 31 6 0 -0.899273 10.457753 2.141304 32 1 0 4.042598 11.816550 5.974297 33 1 0 0.794639 12.524669 3.468799 34 1 0 0.904647 7.946499 5.320407 35 1 0 -2.219815 8.957037 4.135842 36 1 0 -2.757796 7.021999 8.945739 37 1 0 -1.011567 6.825587 10.485825 38 1 0 0.658264 5.825506 11.985906 39 1 0 3.170020 4.940480 8.605422 40 1 0 1.475416 5.924264 7.098173 41 1 0 1.961273 8.705415 2.430130 42 1 0 0.485478 10.953900 -0.909382 43 1 0 -1.558898 11.555923 0.432584 44 1 0 -0.946196 11.045171 4.900685 45 1 0 -0.210306 10.061419 6.177608 46 1 0 -0.494639 6.482305 3.614647 47 1 0 -2.270419 6.502894 3.599927 48 1 0 -1.365079 7.426652 2.389949 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.904183 0.000000 3 F 8.727978 5.419683 0.000000 4 O 4.649186 4.244117 4.789944 0.000000 5 N 5.471860 3.865992 5.515393 2.843521 0.000000 6 N 5.993551 5.175442 6.092470 3.092452 1.352353 7 N 7.660602 5.274626 5.430544 4.464313 2.190559 8 N 2.553182 5.243530 7.421347 2.764453 4.375488 9 N 9.348854 12.642862 13.126205 8.980311 10.105028 10 C 7.268911 5.814131 5.997017 4.048234 2.083774 11 C 6.607237 3.970149 5.092069 3.780070 1.344179 12 C 4.096454 3.020899 5.802479 2.419223 1.447656 13 C 4.035584 2.884003 4.879462 1.404466 2.488592 14 C 2.848912 2.997871 5.891254 2.441314 3.846275 15 C 3.717688 3.808983 5.631759 2.953875 5.045649 16 C 1.733259 4.215146 7.178948 2.944315 4.279951 17 C 1.718013 6.318567 9.539301 4.985341 5.939773 18 C 2.539610 6.326686 8.790611 4.077998 5.342942 19 C 8.191607 11.531750 12.233145 7.951311 9.113898 20 C 3.986075 7.607014 9.482279 4.744737 6.035498 21 C 4.704311 8.679794 10.820070 6.054511 7.004605 22 C 6.078624 9.902027 11.610742 6.935334 7.903061 23 C 6.760621 10.171844 11.196035 6.737124 7.950974 24 C 6.292515 9.279583 9.909382 5.591295 7.112008 25 C 4.975492 7.966959 8.981356 4.462876 6.105705 26 C 5.265214 2.373886 3.622778 2.358817 2.976254 27 C 6.429391 3.622425 2.346916 2.646309 3.596880 28 C 7.599757 4.074810 1.344882 4.030569 4.596156 29 C 7.843559 3.614759 2.351560 4.944222 5.069007 30 C 6.923828 2.342256 3.608203 4.795875 4.647141 31 C 5.599952 1.354618 4.065349 3.685060 3.638032 32 H 8.069467 6.888941 6.622751 4.774515 3.125366 33 H 6.765524 3.344001 4.897283 4.260239 2.133178 34 H 4.127032 4.781714 5.735806 0.974272 3.238768 35 H 2.848860 2.275486 6.230783 3.357458 4.114803 36 H 2.453897 7.229332 10.618161 6.047889 6.865037 37 H 4.432347 8.683893 11.343095 6.555839 7.251054 38 H 6.777330 10.756352 12.649844 7.952163 8.740756 39 H 7.114981 9.724740 9.754043 5.780322 7.444041 40 H 4.914955 7.361357 7.989447 3.627616 5.630054 41 H 6.571671 4.511206 2.587082 2.247757 3.718898 42 H 8.877737 4.500892 2.596523 5.987650 6.030890 43 H 7.363183 2.555105 4.506527 5.765296 5.380596 44 H 4.130883 2.333216 6.146397 3.360555 2.075360 45 H 3.541976 3.867904 6.737293 2.709407 2.045883 46 H 4.208307 4.652229 5.517098 2.615978 5.170084 47 H 3.467235 4.384596 6.609556 3.938442 5.954731 48 H 4.613205 3.474703 4.914478 3.348171 5.237593 6 7 8 9 10 6 N 0.000000 7 N 2.261263 0.000000 8 N 4.473200 6.431964 0.000000 9 N 9.128914 11.227388 7.624286 0.000000 10 C 1.320055 1.359439 5.759612 9.917444 0.000000 11 C 2.203401 1.321516 5.649917 11.283724 2.088243 12 C 2.438231 3.602027 3.345507 9.962181 3.475023 13 C 3.300551 4.376015 2.955623 9.967321 4.273117 14 C 4.630508 5.868213 2.474327 10.036607 5.726804 15 C 5.748323 6.878715 3.182322 10.375287 6.761185 16 C 4.757047 6.436818 1.302953 8.885036 6.015925 17 C 6.083813 8.071677 2.305140 7.760263 7.401896 18 C 5.280914 7.384761 1.379646 6.862046 6.587982 19 C 8.206695 10.361065 6.482039 1.159859 9.080322 20 C 5.645567 7.873029 2.463312 5.387456 6.876421 21 C 6.530579 8.781610 3.726323 4.831200 7.723509 22 C 7.237944 9.493387 4.871023 3.508692 8.325155 23 C 7.161943 9.377429 5.079525 2.595294 8.154784 24 C 6.362376 8.529528 4.247538 3.509269 7.352954 25 C 5.553145 7.738366 2.868478 4.832023 6.673384 26 C 3.993137 4.275914 4.420616 11.308239 4.589786 27 C 4.333163 4.331909 5.187478 11.481971 4.665149 28 C 5.394926 4.861499 6.538543 12.796467 5.476022 29 C 6.088758 5.318920 7.208880 13.881489 6.153474 30 C 5.852631 5.269512 6.681955 13.747317 6.096292 31 C 4.873303 4.766623 5.351271 12.525969 5.363156 32 H 2.099294 2.151366 6.393598 9.637666 1.080836 33 H 3.231560 2.148748 6.123987 12.220032 3.147832 34 H 3.266507 5.015752 1.926248 8.129225 4.389285 35 H 5.106422 6.101078 3.316520 10.930722 6.141686 36 H 6.955562 8.969508 3.347918 7.718637 8.262782 37 H 6.896018 9.101271 4.065794 5.634863 8.114136 38 H 8.056413 10.295637 5.827845 3.491304 9.113650 39 H 6.623429 8.677708 4.887652 3.492290 7.491937 40 H 5.165314 7.235808 2.525476 5.645541 6.256081 41 H 4.125968 4.411587 4.937713 10.680981 4.472394 42 H 7.024783 6.025661 8.283593 14.883981 6.961136 43 H 6.651686 5.946813 7.440754 14.657053 6.869736 44 H 3.262651 3.968812 4.036942 10.875070 4.124923 45 H 2.522415 4.196070 2.737413 9.113404 3.756042 46 H 5.645113 6.910047 3.002223 9.651622 6.643062 47 H 6.656254 7.875450 3.486591 10.576450 7.732273 48 H 6.074673 6.861049 4.184838 11.331558 6.938815 11 12 13 14 15 11 C 0.000000 12 C 2.522690 0.000000 13 C 3.346026 1.553558 0.000000 14 C 4.760566 2.549282 1.563836 0.000000 15 C 5.839151 3.921335 2.560269 1.535517 0.000000 16 C 5.443015 2.968041 2.521210 1.506480 2.487522 17 C 7.220735 4.774882 4.810218 3.917145 4.683990 18 C 6.668193 4.355219 4.256210 3.668889 4.359706 19 C 10.329754 8.891710 8.888844 8.909360 9.277209 20 C 7.372199 5.318657 5.261163 4.931393 5.495158 21 C 8.340741 6.338519 6.491831 6.137527 6.787150 22 C 9.211533 7.410080 7.553867 7.333998 7.902601 23 C 9.215003 7.603472 7.587587 7.528089 7.942628 24 C 8.347979 6.779777 6.569633 6.589190 6.879340 25 C 7.383862 5.594614 5.322099 5.229820 5.568238 26 C 3.218310 2.512404 1.526215 2.538098 3.003523 27 C 3.605710 3.567745 2.533150 3.629267 3.682350 28 C 4.237333 4.702508 3.806444 4.778976 4.685020 29 C 4.539587 5.064347 4.351019 5.133818 5.126192 30 C 4.232467 4.383386 3.849069 4.427632 4.658873 31 C 3.575548 3.107874 2.562993 3.125092 3.625062 32 H 3.131892 4.461668 5.200892 6.636354 7.615697 33 H 1.080478 2.854915 3.538887 4.813008 5.838191 34 H 4.374642 2.655272 1.924536 2.488085 3.075887 35 H 4.872819 2.750073 2.166480 1.092113 2.154499 36 H 8.144691 5.732880 5.869238 4.953816 5.683903 37 H 8.578877 6.487829 6.781064 6.303462 7.067097 38 H 10.039165 8.262368 8.510236 8.263378 8.883003 39 H 8.601575 7.243028 6.914348 7.064440 7.216421 40 H 6.851489 5.129186 4.619221 4.608388 4.789577 41 H 3.912736 3.807847 2.725411 3.871175 3.833183 42 H 5.363061 6.108921 5.433874 6.185476 6.094067 43 H 4.887291 5.066463 4.698357 5.102213 5.371909 44 H 2.733713 1.090369 2.190349 2.807947 4.226865 45 H 3.309045 1.090314 2.180518 2.761885 4.198651 46 H 6.023376 4.220520 2.781785 2.169510 1.092031 47 H 6.795331 4.715395 3.510903 2.171528 1.092348 48 H 5.800460 4.242385 2.824856 2.173981 1.092278 16 17 18 19 20 16 C 0.000000 17 C 2.431309 0.000000 18 C 2.226559 1.365990 0.000000 19 C 7.734890 6.613659 5.702191 0.000000 20 C 3.596571 2.537507 1.474675 4.227597 0.000000 21 C 4.716930 3.034774 2.503544 3.719581 1.400248 22 C 5.972912 4.411628 3.775459 2.453545 2.420878 23 C 6.316439 5.202715 4.266763 1.435435 2.792162 24 C 5.538482 4.939344 3.764797 2.453793 2.421011 25 C 4.155869 3.756626 2.486848 3.720109 1.399859 26 C 3.866638 6.243134 5.748595 10.258957 6.749649 27 C 4.882221 7.240943 6.555054 10.498540 7.364203 28 C 6.137899 8.534809 7.909093 11.834402 8.745727 29 C 6.585744 8.991418 8.551397 12.879897 9.539360 30 C 5.874187 8.214116 7.955365 12.694193 9.079971 31 C 4.527778 6.848287 6.598235 11.451437 7.747365 32 H 6.812046 8.021231 7.118897 8.895808 7.198757 33 H 5.697764 7.609087 7.193403 11.234860 8.049700 34 H 2.453044 4.195343 3.175576 7.072090 3.772401 35 H 2.120051 4.267309 4.329118 9.790051 5.699087 36 H 3.489711 1.079779 2.208778 6.611398 2.940066 37 H 4.822885 2.753567 2.729222 4.584740 2.161136 38 H 6.859515 5.077131 4.648612 2.675363 3.403674 39 H 6.179923 5.875680 4.633377 2.675761 3.403978 40 H 3.778656 4.023014 2.686505 4.593603 2.150934 41 H 4.904141 7.143549 6.283611 9.740647 6.905702 42 H 7.650939 10.059231 9.629244 13.898559 10.611265 43 H 6.517786 8.773184 8.654886 13.585932 9.854564 44 H 3.356376 5.095746 4.951294 9.787976 6.059522 45 H 2.579432 3.930836 3.508998 8.029964 4.423338 46 H 2.771813 4.805815 4.202443 8.590616 5.102927 47 H 2.697431 4.501059 4.416740 9.468555 5.611732 48 H 3.440357 5.716482 5.412523 10.249767 6.538533 21 22 23 24 25 21 C 0.000000 22 C 1.385601 0.000000 23 C 2.407634 1.399689 0.000000 24 C 2.789237 2.426706 1.399140 0.000000 25 C 2.414392 2.789156 2.407567 1.386121 0.000000 26 C 8.005930 9.042513 8.998196 7.904914 6.702728 27 C 8.679026 9.581310 9.337869 8.132087 7.056904 28 C 10.062226 10.964615 10.698394 9.472470 8.421699 29 C 10.818395 11.820470 11.681122 10.510664 9.378395 30 C 10.293820 11.396438 11.419679 10.343322 9.121431 31 C 8.937321 10.064374 10.147791 9.122065 7.867769 32 H 7.956988 8.390587 8.114810 7.365947 6.877697 33 H 9.046834 10.005173 10.067513 9.182777 8.135350 34 H 5.091787 5.978437 5.818393 4.709315 3.526932 35 H 6.793374 8.061464 8.385720 7.534694 6.162448 36 H 2.942639 4.261985 5.272403 5.281504 4.281301 37 H 1.084398 2.133403 3.385691 3.873400 3.401975 38 H 2.146850 1.083862 2.157580 3.408482 3.872993 39 H 3.873211 3.408591 2.157018 1.083981 2.147637 40 H 3.395686 3.872709 3.390747 2.142442 1.083570 41 H 8.239214 9.026571 8.651191 7.392665 6.419321 42 H 11.896400 12.887330 12.719978 11.529876 10.419534 43 H 11.021411 12.176201 12.282798 11.252780 9.998151 44 H 6.996837 8.149174 8.469526 7.717615 6.493462 45 H 5.341652 6.429107 6.724666 6.024299 4.851553 46 H 6.461662 7.448823 7.319214 6.159557 4.928066 47 H 6.817054 7.974641 8.117545 7.145072 5.828693 48 H 7.844151 8.946300 8.938152 7.824769 6.542681 26 27 28 29 30 26 C 0.000000 27 C 1.393748 0.000000 28 C 2.405792 1.385308 0.000000 29 C 2.825206 2.428899 1.384947 0.000000 30 C 2.443017 2.785968 2.380736 1.390396 0.000000 31 C 1.394883 2.378964 2.720505 2.394066 1.384310 32 H 5.559915 5.492930 6.270444 7.037862 7.091301 33 H 3.049742 3.543371 3.918147 3.899707 3.445958 34 H 3.196770 3.609146 4.993489 5.876983 5.634936 35 H 2.758443 4.040150 4.998691 5.055742 4.099508 36 H 7.296782 8.316135 9.604967 10.031209 9.209427 37 H 8.304593 9.118398 10.487217 11.129007 10.480103 38 H 10.013834 10.597444 11.981627 12.807351 12.337598 39 H 8.131978 8.174718 9.462051 10.593049 10.567331 40 H 5.898314 6.137697 7.480762 8.486357 8.320412 41 H 2.146034 1.081634 2.145994 3.402898 3.867496 42 H 3.908187 3.404874 2.147691 1.083162 2.162227 43 H 3.410125 3.868862 3.377270 2.162205 1.083386 44 H 2.752611 3.992831 4.928369 4.987613 4.058946 45 H 3.461348 4.469137 5.690049 6.121612 5.430941 46 H 3.332407 3.678454 4.770708 5.476156 5.248311 47 H 4.010179 4.743022 5.666763 5.989970 5.425521 48 H 2.668757 3.205904 3.956706 4.270953 3.875615 31 32 33 34 35 31 C 0.000000 32 H 6.400020 0.000000 33 H 2.983911 4.162714 0.000000 34 H 4.434774 5.025098 4.939655 0.000000 35 H 2.823856 7.125627 4.718038 3.490938 0.000000 36 H 7.845945 8.835302 8.537918 5.235573 5.212380 37 H 9.101443 8.414760 9.218491 5.622265 6.806264 38 H 10.990898 9.137055 10.836905 6.999157 8.928233 39 H 9.422541 7.413809 9.462941 4.995938 8.072187 40 H 7.124761 6.524765 7.563144 2.752392 5.623864 41 H 3.367021 5.154823 4.126327 3.169560 4.522639 42 H 3.386796 7.796301 4.661692 6.930400 6.063033 43 H 2.135605 7.883861 3.961844 6.556509 4.572214 44 H 2.821603 5.160983 2.696242 3.633669 2.562693 45 H 4.113820 4.605325 3.796731 2.539842 3.070277 46 H 4.258949 7.389766 6.180103 2.647921 3.061401 47 H 4.432666 8.586429 6.758221 3.889099 2.512486 48 H 3.076747 7.833373 5.640752 3.742924 2.474024 36 37 38 39 40 36 H 0.000000 37 H 2.336612 0.000000 38 H 4.726910 2.457385 0.000000 39 H 6.291863 4.957340 4.303471 0.000000 40 H 4.747484 4.298099 4.956554 2.472108 0.000000 41 H 8.219286 8.790094 10.065017 7.332805 5.455408 42 H 11.095139 12.212079 13.878716 11.571495 9.507794 43 H 9.719447 11.123997 13.085594 11.529183 9.238654 44 H 5.985839 7.000211 8.945365 8.242304 6.075923 45 H 4.836355 5.447326 7.241112 6.598856 4.561266 46 H 5.816674 6.899141 8.475763 6.380814 4.040727 47 H 5.393025 7.007455 8.908461 7.556090 5.157888 48 H 6.714298 8.125851 9.936800 8.085807 5.700259 41 42 43 44 45 41 H 0.000000 42 H 4.287890 0.000000 43 H 4.950474 2.518487 0.000000 44 H 4.475653 5.984555 4.538744 0.000000 45 H 4.538512 7.176774 6.087492 1.771958 0.000000 46 H 3.518068 6.436042 6.082744 4.762094 4.411312 47 H 4.911898 6.909436 6.005950 4.906915 4.853000 48 H 3.563912 5.172198 4.573809 4.424131 4.756245 46 47 48 46 H 0.000000 47 H 1.775960 0.000000 48 H 1.774638 1.771163 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2319121 0.0729740 0.0655472 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -89.09545 -24.85328 -24.84141 -19.27529 -14.54677 Alpha occ. eigenvalues -- -14.48046 -14.47671 -14.46549 -14.44856 -10.39730 Alpha occ. eigenvalues -- -10.39320 -10.38828 -10.38818 -10.36886 -10.35811 Alpha occ. eigenvalues -- -10.35590 -10.35464 -10.35119 -10.34767 -10.34635 Alpha occ. eigenvalues -- -10.34064 -10.33379 -10.33337 -10.33188 -10.33137 Alpha occ. eigenvalues -- -10.32414 -10.32381 -10.32151 -10.32150 -10.31808 Alpha occ. eigenvalues -- -10.29675 -8.11508 -6.06416 -6.06041 -6.05742 Alpha occ. eigenvalues -- -1.33929 -1.33054 -1.18987 -1.14377 -1.09180 Alpha occ. eigenvalues -- -1.02028 -1.01087 -0.98667 -0.98474 -0.94985 Alpha occ. eigenvalues -- -0.93094 -0.91827 -0.90466 -0.88094 -0.87072 Alpha occ. eigenvalues -- -0.85983 -0.84326 -0.83434 -0.77465 -0.76032 Alpha occ. eigenvalues -- -0.74476 -0.73145 -0.72645 -0.72313 -0.70264 Alpha occ. eigenvalues -- -0.69097 -0.68790 -0.65820 -0.65667 -0.63886 Alpha occ. eigenvalues -- -0.63211 -0.62912 -0.61599 -0.60945 -0.59438 Alpha occ. eigenvalues -- -0.58203 -0.57412 -0.57068 -0.56289 -0.55770 Alpha occ. eigenvalues -- -0.55258 -0.55102 -0.53976 -0.53401 -0.53253 Alpha occ. eigenvalues -- -0.52590 -0.52330 -0.52094 -0.51347 -0.51285 Alpha occ. eigenvalues -- -0.50515 -0.49785 -0.49404 -0.48782 -0.47269 Alpha occ. eigenvalues -- -0.47151 -0.46726 -0.46481 -0.45782 -0.45399 Alpha occ. eigenvalues -- -0.44794 -0.44704 -0.44247 -0.43211 -0.42706 Alpha occ. eigenvalues -- -0.42325 -0.42021 -0.38585 -0.38320 -0.37307 Alpha occ. eigenvalues -- -0.37031 -0.36920 -0.36674 -0.35161 -0.34520 Alpha occ. eigenvalues -- -0.34160 -0.32152 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0.60805 0.61802 Alpha virt. eigenvalues -- 0.61922 0.62663 0.62766 0.63678 0.64071 Alpha virt. eigenvalues -- 0.64388 0.64946 0.65311 0.65903 0.66278 Alpha virt. eigenvalues -- 0.66380 0.66603 0.66940 0.67443 0.67616 Alpha virt. eigenvalues -- 0.67974 0.68603 0.68811 0.69687 0.70143 Alpha virt. eigenvalues -- 0.71281 0.71430 0.72708 0.72999 0.73236 Alpha virt. eigenvalues -- 0.73579 0.74315 0.74693 0.75440 0.76573 Alpha virt. eigenvalues -- 0.78017 0.78117 0.78443 0.79446 0.80256 Alpha virt. eigenvalues -- 0.80607 0.81559 0.82099 0.83099 0.84636 Alpha virt. eigenvalues -- 0.84803 0.85637 0.86151 0.86405 0.86734 Alpha virt. eigenvalues -- 0.87189 0.87453 0.87891 0.88396 0.89235 Alpha virt. eigenvalues -- 0.89886 0.90167 0.90440 0.90871 0.91683 Alpha virt. eigenvalues -- 0.91990 0.92366 0.92981 0.93421 0.94245 Alpha virt. eigenvalues -- 0.94669 0.94889 0.95770 0.96248 0.96540 Alpha virt. eigenvalues -- 0.97105 0.97521 0.98209 0.98764 0.99759 Alpha virt. eigenvalues -- 1.00264 1.00579 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0.000000 0.000000 25 C 0.003919 0.000465 -0.025464 0.380787 0.000000 0.000000 26 C 0.000000 0.000000 0.000000 -0.000001 -0.029369 -0.000015 27 C 0.000000 0.000000 0.000000 0.000000 0.372230 0.004834 28 C 0.000000 0.000000 0.000000 0.000000 -0.032023 -0.029725 29 C 0.000000 0.000000 0.000000 0.000000 0.005069 0.375868 30 C 0.000000 0.000000 0.000000 0.000000 -0.000224 -0.027941 31 C 0.000000 0.000000 0.000000 0.000000 0.004107 0.002939 32 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 33 H 0.000000 0.000000 0.000000 0.000000 0.000002 0.000000 34 H 0.000000 0.000000 -0.000001 0.001199 -0.000236 0.000000 35 H 0.000000 0.000000 0.000000 0.000000 -0.000021 0.000000 36 H 0.001614 -0.000001 0.000000 -0.000004 0.000000 0.000000 37 H 0.523735 -0.003647 0.000013 -0.000117 0.000000 0.000000 38 H -0.003647 0.505601 -0.000113 0.000013 0.000000 0.000000 39 H 0.000013 -0.000113 0.506456 -0.003630 0.000000 0.000000 40 H -0.000117 0.000013 -0.003630 0.517193 0.000000 0.000000 41 H 0.000000 0.000000 0.000000 0.000000 0.501796 -0.000104 42 H 0.000000 0.000000 0.000000 0.000000 -0.000104 0.505353 43 H 0.000000 0.000000 0.000000 0.000000 0.000008 -0.004206 44 H 0.000000 0.000000 0.000000 0.000000 -0.000023 0.000000 45 H 0.000000 0.000000 0.000000 -0.000001 -0.000015 0.000000 46 H 0.000000 0.000000 0.000000 0.000059 0.000043 0.000000 47 H 0.000000 0.000000 0.000000 0.000000 0.000002 0.000000 48 H 0.000000 0.000000 0.000000 0.000000 -0.000006 0.000000 43 44 45 46 47 48 1 S 0.000000 0.000134 -0.000941 0.000113 0.002384 -0.000207 2 F -0.000104 0.013138 0.000128 -0.000005 -0.000002 0.000061 3 F -0.000015 0.000000 0.000000 0.000000 0.000000 0.000000 4 O 0.000000 0.003148 -0.002158 0.010852 0.000157 0.000012 5 N 0.000000 -0.032845 -0.032653 -0.000001 0.000001 0.000000 6 N 0.000000 0.002685 0.004558 0.000000 0.000000 0.000000 7 N 0.000000 0.000103 -0.000201 0.000000 0.000000 0.000000 8 N 0.000000 0.000188 0.002743 0.003954 -0.000218 0.000094 9 N 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 -0.000208 0.000031 0.000000 0.000000 0.000000 11 C -0.000004 -0.000855 0.003796 0.000000 0.000000 0.000001 12 C 0.000005 0.374750 0.382862 0.000383 -0.000063 0.000039 13 C -0.000109 -0.031491 -0.032918 -0.006392 0.004408 -0.008616 14 C 0.000000 0.000933 -0.008807 -0.034626 -0.030658 -0.029838 15 C 0.000001 -0.000104 0.000016 0.389371 0.388799 0.387008 16 C 0.000000 0.000343 0.005020 -0.007984 -0.003352 0.005378 17 C 0.000000 0.000000 -0.000069 -0.000006 -0.000090 0.000001 18 C 0.000000 -0.000012 0.000665 0.000035 -0.000023 0.000000 19 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 -0.000001 -0.000034 -0.000004 0.000000 0.000000 21 C 0.000000 0.000000 -0.000001 0.000000 0.000000 0.000000 22 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 24 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 25 C 0.000000 0.000000 -0.000001 -0.000008 0.000000 0.000000 26 C 0.004781 -0.008300 0.005155 -0.001803 0.000034 0.007819 27 C 0.000226 -0.000138 -0.000077 0.000453 0.000016 0.000074 28 C 0.002435 0.000007 0.000001 0.000001 0.000001 -0.000082 29 C -0.025871 -0.000012 0.000000 0.000000 0.000000 -0.000016 30 C 0.371287 0.000222 0.000000 0.000004 0.000000 -0.000056 31 C -0.027655 0.000469 0.000101 0.000050 0.000065 0.001168 32 H 0.000000 0.000004 -0.000013 0.000000 0.000000 0.000000 33 H 0.000020 0.000635 -0.000078 0.000000 0.000000 0.000000 34 H 0.000000 0.000058 0.002334 0.000078 -0.000047 -0.000025 35 H 0.000003 0.000723 0.000125 0.004463 -0.003059 -0.003247 36 H 0.000000 0.000000 -0.000002 0.000000 0.000000 0.000000 37 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 38 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 39 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 40 H 0.000000 0.000000 -0.000001 0.000059 0.000000 0.000000 41 H 0.000008 -0.000023 -0.000015 0.000043 0.000002 -0.000006 42 H -0.004206 0.000000 0.000000 0.000000 0.000000 0.000000 43 H 0.502496 0.000002 0.000000 0.000000 0.000000 -0.000001 44 H 0.000002 0.520297 -0.019241 -0.000012 -0.000001 -0.000006 45 H 0.000000 -0.019241 0.515961 -0.000008 -0.000002 -0.000002 46 H 0.000000 -0.000012 -0.000008 0.547119 -0.025809 -0.024814 47 H 0.000000 -0.000001 -0.000002 -0.025809 0.548584 -0.025141 48 H -0.000001 -0.000006 -0.000002 -0.024814 -0.025141 0.546877 Mulliken charges: 1 1 S 0.315832 2 F -0.304570 3 F -0.310374 4 O -0.603184 5 N -0.274737 6 N -0.294782 7 N -0.521408 8 N -0.523461 9 N -0.517195 10 C 0.178839 11 C 0.264620 12 C -0.100196 13 C 0.263457 14 C -0.159121 15 C -0.355990 16 C 0.075155 17 C -0.387386 18 C 0.261657 19 C 0.269077 20 C 0.073020 21 C -0.157606 22 C -0.119522 23 C 0.043966 24 C -0.116605 25 C -0.147978 26 C -0.036492 27 C -0.190827 28 C 0.360698 29 C -0.188007 30 C -0.181984 31 C 0.325736 32 H 0.164528 33 H 0.186852 34 H 0.352243 35 H 0.160440 36 H 0.208565 37 H 0.160866 38 H 0.176904 39 H 0.176210 40 H 0.165205 41 H 0.175617 42 H 0.174065 43 H 0.176702 44 H 0.175412 45 H 0.173726 46 H 0.144497 47 H 0.144014 48 H 0.143521 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 0.315832 2 F -0.304570 3 F -0.310374 4 O -0.250941 5 N -0.274737 6 N -0.294782 7 N -0.521408 8 N -0.523461 9 N -0.517195 10 C 0.343367 11 C 0.451472 12 C 0.248942 13 C 0.263457 14 C 0.001318 15 C 0.076041 16 C 0.075155 17 C -0.178821 18 C 0.261657 19 C 0.269077 20 C 0.073020 21 C 0.003261 22 C 0.057382 23 C 0.043966 24 C 0.059606 25 C 0.017227 26 C -0.036492 27 C -0.015210 28 C 0.360698 29 C -0.013942 30 C -0.005282 31 C 0.325736 Electronic spatial extent (au): = 99851.0232 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -11.3897 Y= 0.6007 Z= -2.8335 Tot= 11.7523 Quadrupole moment (field-independent basis, Debye-Ang): XX= -198.9102 YY= -193.4140 ZZ= -225.9090 XY= -93.5693 XZ= -85.7897 YZ= -5.6659 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 7.1675 YY= 12.6638 ZZ= -19.8313 XY= -93.5693 XZ= -85.7897 YZ= -5.6659 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -292.9337 YYY= -5025.4392 ZZZ= -3803.6317 XYY= -968.2960 XXY= -1658.9977 XXZ= -1198.0766 XZZ= -955.4980 YZZ= -1519.6243 YYZ= -1180.1588 XYZ= -539.6275 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -4080.0171 YYYY= -92058.2890 ZZZZ= -57421.4436 XXXY= -2153.2219 XXXZ= -2748.8927 YYYX= -11305.4271 YYYZ= -26713.3633 ZZZX= -11907.1209 ZZZY= -23385.1534 XXYY= -15922.5442 XXZZ= -10746.8328 YYZZ= -21227.0585 XXYZ= -8345.7502 YYXZ= -4769.5339 ZZXY= -5208.8891 N-N= 3.126438795140D+03 E-N=-1.045348367610D+04 KE= 1.781642559492D+03 ASKING FOR EFFICIENCY AND ADAPTABILITY IN THE SAME PROGRAM IS LIKE ASKING FOR A BEAUTIFUL AND MODEST WIFE ... WE'LL PROBABLY HAVE TO SETTLE FOR ONE OR THE OTHER. -- THE PSYCHOLOGY OF COMPUTER PROGRAMMING GERALD M. WEINBERG Error termination request processed by link 9999. Error termination via Lnk1e in /opt/g09_D01/g09/l9999.exe at Thu Dec 21 00:33:50 2023. Job cpu time: 4 days 20 hours 45 minutes 42.9 seconds. File lengths (MBytes): RWF= 390 Int= 0 D2E= 0 Chk= 27 Scr= 1